USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 5 CYS SG : rot 158:sc= -1.72! USER MOD Set 1.2: A 8 CYS SG : rot -97:sc= -1.36! USER MOD Set 1.3: A 26 HIS : no HD1:sc= -0.333 K(o=-4.2,f=-8.6!) USER MOD Set 1.4: A 29 CYS SG : rot -162:sc= -0.759 USER MOD Single : A 2 ASN : amide:sc= -0.944 K(o=-0.94,f=0) USER MOD Single : A 4 ASN : amide:sc= -0.307 X(o=-0.31,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0527) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc=-0.00499 X(o=-0.005,f=-0.005) USER MOD Single : A 20 CYS SG : rot -138:sc= 1.16 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.106 (180deg=-0.49) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 2 4.303 8.137 -7.473 1.00 1.83 N ATOM 25 CA ASN A 2 4.131 6.875 -6.760 1.00 1.60 C ATOM 26 C ASN A 2 2.639 6.616 -6.528 1.00 1.51 C ATOM 27 O ASN A 2 1.861 7.580 -6.514 1.00 1.72 O ATOM 28 CB ASN A 2 4.840 6.975 -5.398 1.00 1.72 C ATOM 29 CG ASN A 2 6.358 6.938 -5.511 1.00 1.98 C ATOM 30 OD1 ASN A 2 6.922 5.953 -5.980 1.00 1.97 O ATOM 31 ND2 ASN A 2 7.058 7.968 -5.071 1.00 2.50 N ATOM 0 HA ASN A 2 4.555 6.060 -7.347 1.00 1.60 H new ATOM 0 HB2 ASN A 2 4.541 7.901 -4.906 1.00 1.72 H new ATOM 0 HB3 ASN A 2 4.509 6.154 -4.762 1.00 1.72 H new ATOM 0 HD21 ASN A 2 8.077 7.950 -5.119 1.00 2.50 H new ATOM 0 HD22 ASN A 2 6.580 8.781 -4.683 1.00 2.50 H new ATOM 38 N PRO A 3 2.224 5.360 -6.274 1.00 1.26 N ATOM 39 CA PRO A 3 0.897 5.052 -5.762 1.00 1.09 C ATOM 40 C PRO A 3 0.800 5.467 -4.293 1.00 0.88 C ATOM 41 O PRO A 3 1.799 5.835 -3.662 1.00 1.01 O ATOM 42 CB PRO A 3 0.757 3.537 -5.912 1.00 1.08 C ATOM 43 CG PRO A 3 2.184 3.038 -5.698 1.00 1.08 C ATOM 44 CD PRO A 3 3.033 4.149 -6.311 1.00 1.14 C ATOM 0 HA PRO A 3 0.107 5.582 -6.295 1.00 1.09 H new ATOM 0 HB2 PRO A 3 0.069 3.120 -5.176 1.00 1.08 H new ATOM 0 HB3 PRO A 3 0.376 3.262 -6.896 1.00 1.08 H new ATOM 0 HG2 PRO A 3 2.407 2.896 -4.641 1.00 1.08 H new ATOM 0 HG3 PRO A 3 2.355 2.081 -6.191 1.00 1.08 H new ATOM 0 HD2 PRO A 3 3.958 4.284 -5.750 1.00 1.14 H new ATOM 0 HD3 PRO A 3 3.314 3.902 -7.335 1.00 1.14 H new ATOM 52 N ASN A 4 -0.397 5.386 -3.714 1.00 0.78 N ATOM 53 CA ASN A 4 -0.617 5.637 -2.290 1.00 0.62 C ATOM 54 C ASN A 4 -1.351 4.448 -1.691 1.00 0.58 C ATOM 55 O ASN A 4 -2.060 3.721 -2.389 1.00 0.74 O ATOM 56 CB ASN A 4 -1.435 6.920 -2.052 1.00 0.77 C ATOM 57 CG ASN A 4 -0.703 8.229 -2.318 1.00 0.91 C ATOM 58 OD1 ASN A 4 -1.248 9.305 -2.095 1.00 1.85 O ATOM 59 ND2 ASN A 4 0.533 8.224 -2.789 1.00 1.31 N ATOM 0 H ASN A 4 -1.247 5.143 -4.223 1.00 0.78 H new ATOM 0 HA ASN A 4 0.353 5.773 -1.812 1.00 0.62 H new ATOM 0 HB2 ASN A 4 -2.322 6.886 -2.685 1.00 0.77 H new ATOM 0 HB3 ASN A 4 -1.781 6.922 -1.018 1.00 0.77 H new ATOM 0 HD21 ASN A 4 1.017 9.105 -2.961 1.00 1.31 H new ATOM 0 HD22 ASN A 4 1.002 7.339 -2.980 1.00 1.31 H new ATOM 66 N CYS A 5 -1.193 4.301 -0.382 1.00 0.44 N ATOM 67 CA CYS A 5 -1.845 3.351 0.471 1.00 0.45 C ATOM 68 C CYS A 5 -3.330 3.669 0.436 1.00 0.57 C ATOM 69 O CYS A 5 -3.770 4.726 0.899 1.00 0.66 O ATOM 70 CB CYS A 5 -1.265 3.507 1.871 1.00 0.43 C ATOM 71 SG CYS A 5 -1.846 2.180 2.959 1.00 0.54 S ATOM 0 H CYS A 5 -0.551 4.898 0.140 1.00 0.44 H new ATOM 0 HA CYS A 5 -1.695 2.320 0.152 1.00 0.45 H new ATOM 0 HB2 CYS A 5 -0.176 3.493 1.822 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -1.553 4.474 2.283 1.00 0.43 H new ATOM 0 HG CYS A 5 -1.017 2.038 3.950 1.00 0.54 H new ATOM 76 N ALA A 6 -4.090 2.723 -0.094 1.00 0.74 N ATOM 77 CA ALA A 6 -5.532 2.769 -0.220 1.00 0.94 C ATOM 78 C ALA A 6 -6.289 2.808 1.129 1.00 0.81 C ATOM 79 O ALA A 6 -7.524 2.737 1.112 1.00 1.07 O ATOM 80 CB ALA A 6 -5.922 1.577 -1.101 1.00 1.28 C ATOM 0 H ALA A 6 -3.694 1.860 -0.466 1.00 0.74 H new ATOM 0 HA ALA A 6 -5.834 3.710 -0.681 1.00 0.94 H new ATOM 0 HB1 ALA A 6 -7.004 1.560 -1.232 1.00 1.28 H new ATOM 0 HB2 ALA A 6 -5.440 1.671 -2.074 1.00 1.28 H new ATOM 0 HB3 ALA A 6 -5.599 0.651 -0.624 1.00 1.28 H new ATOM 86 N ARG A 7 -5.605 2.923 2.283 1.00 0.56 N ATOM 87 CA ARG A 7 -6.229 3.007 3.614 1.00 0.51 C ATOM 88 C ARG A 7 -5.756 4.190 4.453 1.00 0.59 C ATOM 89 O ARG A 7 -6.561 4.694 5.239 1.00 0.97 O ATOM 90 CB ARG A 7 -6.025 1.685 4.380 1.00 0.60 C ATOM 91 CG ARG A 7 -7.283 1.163 5.087 1.00 0.92 C ATOM 92 CD ARG A 7 -7.502 1.774 6.470 1.00 1.77 C ATOM 93 NE ARG A 7 -8.717 1.219 7.078 1.00 2.44 N ATOM 94 CZ ARG A 7 -8.795 0.356 8.098 1.00 3.24 C ATOM 95 NH1 ARG A 7 -7.719 -0.041 8.762 1.00 3.82 N ATOM 96 NH2 ARG A 7 -9.976 -0.120 8.464 1.00 4.26 N ATOM 0 H ARG A 7 -4.586 2.961 2.315 1.00 0.56 H new ATOM 0 HA ARG A 7 -7.291 3.178 3.439 1.00 0.51 H new ATOM 0 HB2 ARG A 7 -5.673 0.925 3.682 1.00 0.60 H new ATOM 0 HB3 ARG A 7 -5.238 1.826 5.121 1.00 0.60 H new ATOM 0 HG2 ARG A 7 -8.153 1.371 4.464 1.00 0.92 H new ATOM 0 HG3 ARG A 7 -7.213 0.080 5.184 1.00 0.92 H new ATOM 0 HD2 ARG A 7 -6.641 1.570 7.107 1.00 1.77 H new ATOM 0 HD3 ARG A 7 -7.589 2.857 6.388 1.00 1.77 H new ATOM 0 HE ARG A 7 -9.603 1.526 6.677 1.00 2.44 H new ATOM 0 HH11 ARG A 7 -6.799 0.312 8.500 1.00 3.82 H new ATOM 0 HH12 ARG A 7 -7.811 -0.700 9.535 1.00 3.82 H new ATOM 0 HH21 ARG A 7 -10.819 0.172 7.969 1.00 4.26 H new ATOM 0 HH22 ARG A 7 -10.042 -0.778 9.241 1.00 4.26 H new ATOM 110 N CYS A 8 -4.488 4.609 4.369 1.00 0.43 N ATOM 111 CA CYS A 8 -3.986 5.714 5.184 1.00 0.53 C ATOM 112 C CYS A 8 -3.782 7.001 4.371 1.00 0.60 C ATOM 113 O CYS A 8 -3.681 8.081 4.962 1.00 0.98 O ATOM 114 CB CYS A 8 -2.718 5.250 5.899 1.00 0.48 C ATOM 115 SG CYS A 8 -1.422 5.057 4.660 1.00 0.39 S ATOM 0 H CYS A 8 -3.794 4.198 3.745 1.00 0.43 H new ATOM 0 HA CYS A 8 -4.734 5.981 5.931 1.00 0.53 H new ATOM 0 HB2 CYS A 8 -2.418 5.976 6.654 1.00 0.48 H new ATOM 0 HB3 CYS A 8 -2.895 4.307 6.416 1.00 0.48 H new ATOM 0 HG CYS A 8 -1.347 3.810 4.301 1.00 0.39 H new ATOM 120 N GLY A 9 -3.625 6.892 3.050 1.00 0.56 N ATOM 121 CA GLY A 9 -3.361 7.999 2.148 1.00 0.70 C ATOM 122 C GLY A 9 -1.882 8.361 1.985 1.00 0.63 C ATOM 123 O GLY A 9 -1.571 9.367 1.336 1.00 0.78 O ATOM 0 H GLY A 9 -3.682 5.995 2.568 1.00 0.56 H new ATOM 0 HA2 GLY A 9 -3.770 7.755 1.168 1.00 0.70 H new ATOM 0 HA3 GLY A 9 -3.897 8.877 2.508 1.00 0.70 H new ATOM 127 N LYS A 10 -0.948 7.589 2.549 1.00 0.50 N ATOM 128 CA LYS A 10 0.485 7.872 2.431 1.00 0.54 C ATOM 129 C LYS A 10 1.080 7.106 1.254 1.00 0.52 C ATOM 130 O LYS A 10 0.463 6.181 0.738 1.00 0.60 O ATOM 131 CB LYS A 10 1.207 7.498 3.731 1.00 0.62 C ATOM 132 CG LYS A 10 0.509 8.101 4.951 1.00 0.74 C ATOM 133 CD LYS A 10 1.313 7.889 6.236 1.00 1.14 C ATOM 134 CE LYS A 10 0.421 8.126 7.457 1.00 2.41 C ATOM 135 NZ LYS A 10 -0.114 9.501 7.487 1.00 3.20 N ATOM 0 H LYS A 10 -1.162 6.756 3.097 1.00 0.50 H new ATOM 0 HA LYS A 10 0.618 8.939 2.253 1.00 0.54 H new ATOM 0 HB2 LYS A 10 1.243 6.413 3.830 1.00 0.62 H new ATOM 0 HB3 LYS A 10 2.238 7.848 3.690 1.00 0.62 H new ATOM 0 HG2 LYS A 10 0.357 9.168 4.791 1.00 0.74 H new ATOM 0 HG3 LYS A 10 -0.478 7.652 5.063 1.00 0.74 H new ATOM 0 HD2 LYS A 10 1.715 6.876 6.260 1.00 1.14 H new ATOM 0 HD3 LYS A 10 2.164 8.570 6.259 1.00 1.14 H new ATOM 0 HE2 LYS A 10 -0.405 7.415 7.447 1.00 2.41 H new ATOM 0 HE3 LYS A 10 0.992 7.938 8.366 1.00 2.41 H new ATOM 0 HZ1 LYS A 10 -0.585 9.671 8.399 1.00 3.20 H new ATOM 0 HZ2 LYS A 10 0.665 10.179 7.368 1.00 3.20 H new ATOM 0 HZ3 LYS A 10 -0.800 9.623 6.715 1.00 3.20 H new ATOM 149 N ILE A 11 2.264 7.491 0.793 1.00 0.56 N ATOM 150 CA ILE A 11 3.045 6.746 -0.193 1.00 0.59 C ATOM 151 C ILE A 11 3.303 5.309 0.294 1.00 0.55 C ATOM 152 O ILE A 11 3.248 5.039 1.498 1.00 0.70 O ATOM 153 CB ILE A 11 4.318 7.576 -0.522 1.00 0.74 C ATOM 154 CG1 ILE A 11 4.344 7.936 -2.016 1.00 0.72 C ATOM 155 CG2 ILE A 11 5.637 6.926 -0.073 1.00 1.28 C ATOM 156 CD1 ILE A 11 5.392 9.007 -2.341 1.00 1.19 C ATOM 0 H ILE A 11 2.720 8.350 1.100 1.00 0.56 H new ATOM 0 HA ILE A 11 2.502 6.614 -1.129 1.00 0.59 H new ATOM 0 HB ILE A 11 4.247 8.489 0.070 1.00 0.74 H new ATOM 0 HG12 ILE A 11 4.552 7.039 -2.599 1.00 0.72 H new ATOM 0 HG13 ILE A 11 3.359 8.292 -2.318 1.00 0.72 H new ATOM 0 HG21 ILE A 11 6.472 7.573 -0.343 1.00 1.28 H new ATOM 0 HG22 ILE A 11 5.623 6.783 1.007 1.00 1.28 H new ATOM 0 HG23 ILE A 11 5.753 5.960 -0.565 1.00 1.28 H new ATOM 0 HD11 ILE A 11 5.370 9.226 -3.409 1.00 1.19 H new ATOM 0 HD12 ILE A 11 5.170 9.915 -1.780 1.00 1.19 H new ATOM 0 HD13 ILE A 11 6.382 8.643 -2.066 1.00 1.19 H new ATOM 168 N VAL A 12 3.659 4.413 -0.630 1.00 0.55 N ATOM 169 CA VAL A 12 4.033 3.030 -0.338 1.00 0.56 C ATOM 170 C VAL A 12 5.382 2.751 -1.017 1.00 0.68 C ATOM 171 O VAL A 12 5.439 2.660 -2.248 1.00 1.45 O ATOM 172 CB VAL A 12 2.912 2.069 -0.783 1.00 0.71 C ATOM 173 CG1 VAL A 12 3.181 0.646 -0.293 1.00 1.05 C ATOM 174 CG2 VAL A 12 1.537 2.469 -0.234 1.00 0.63 C ATOM 0 H VAL A 12 3.696 4.636 -1.625 1.00 0.55 H new ATOM 0 HA VAL A 12 4.153 2.868 0.733 1.00 0.56 H new ATOM 0 HB VAL A 12 2.905 2.122 -1.872 1.00 0.71 H new ATOM 0 HG11 VAL A 12 2.375 -0.010 -0.621 1.00 1.05 H new ATOM 0 HG12 VAL A 12 4.127 0.292 -0.704 1.00 1.05 H new ATOM 0 HG13 VAL A 12 3.233 0.640 0.796 1.00 1.05 H new ATOM 0 HG21 VAL A 12 0.787 1.758 -0.579 1.00 0.63 H new ATOM 0 HG22 VAL A 12 1.566 2.466 0.856 1.00 0.63 H new ATOM 0 HG23 VAL A 12 1.280 3.467 -0.588 1.00 0.63 H new ATOM 184 N TYR A 13 6.479 2.699 -0.256 1.00 0.54 N ATOM 185 CA TYR A 13 7.832 2.441 -0.758 1.00 0.52 C ATOM 186 C TYR A 13 7.933 0.979 -1.235 1.00 0.53 C ATOM 187 O TYR A 13 7.217 0.128 -0.714 1.00 0.60 O ATOM 188 CB TYR A 13 8.842 2.742 0.367 1.00 0.69 C ATOM 189 CG TYR A 13 9.050 4.223 0.651 1.00 0.87 C ATOM 190 CD1 TYR A 13 8.149 4.942 1.461 1.00 1.73 C ATOM 191 CD2 TYR A 13 10.163 4.891 0.107 1.00 2.63 C ATOM 192 CE1 TYR A 13 8.318 6.319 1.682 1.00 1.72 C ATOM 193 CE2 TYR A 13 10.347 6.267 0.333 1.00 2.90 C ATOM 194 CZ TYR A 13 9.405 6.997 1.092 1.00 1.47 C ATOM 195 OH TYR A 13 9.511 8.352 1.187 1.00 1.83 O ATOM 0 H TYR A 13 6.450 2.839 0.754 1.00 0.54 H new ATOM 0 HA TYR A 13 8.057 3.085 -1.608 1.00 0.52 H new ATOM 0 HB2 TYR A 13 8.504 2.254 1.281 1.00 0.69 H new ATOM 0 HB3 TYR A 13 9.802 2.297 0.104 1.00 0.69 H new ATOM 0 HD1 TYR A 13 7.317 4.427 1.918 1.00 1.73 H new ATOM 0 HD2 TYR A 13 10.880 4.344 -0.487 1.00 2.63 H new ATOM 0 HE1 TYR A 13 7.617 6.857 2.302 1.00 1.72 H new ATOM 0 HE2 TYR A 13 11.212 6.768 -0.075 1.00 2.90 H new ATOM 0 HH TYR A 13 10.322 8.650 0.724 1.00 1.83 H new ATOM 205 N PRO A 14 8.823 0.607 -2.173 1.00 0.59 N ATOM 206 CA PRO A 14 8.838 -0.737 -2.756 1.00 0.67 C ATOM 207 C PRO A 14 9.227 -1.819 -1.745 1.00 0.78 C ATOM 208 O PRO A 14 8.755 -2.950 -1.847 1.00 1.64 O ATOM 209 CB PRO A 14 9.803 -0.666 -3.942 1.00 0.88 C ATOM 210 CG PRO A 14 10.748 0.466 -3.547 1.00 0.93 C ATOM 211 CD PRO A 14 9.836 1.433 -2.798 1.00 0.75 C ATOM 0 HA PRO A 14 7.839 -1.031 -3.080 1.00 0.67 H new ATOM 0 HB2 PRO A 14 10.336 -1.606 -4.085 1.00 0.88 H new ATOM 0 HB3 PRO A 14 9.282 -0.450 -4.874 1.00 0.88 H new ATOM 0 HG2 PRO A 14 11.562 0.110 -2.916 1.00 0.93 H new ATOM 0 HG3 PRO A 14 11.202 0.935 -4.420 1.00 0.93 H new ATOM 0 HD2 PRO A 14 10.394 2.001 -2.053 1.00 0.75 H new ATOM 0 HD3 PRO A 14 9.387 2.156 -3.479 1.00 0.75 H new ATOM 219 N THR A 15 10.005 -1.450 -0.729 1.00 0.82 N ATOM 220 CA THR A 15 10.346 -2.255 0.439 1.00 0.93 C ATOM 221 C THR A 15 9.116 -2.612 1.293 1.00 1.01 C ATOM 222 O THR A 15 9.189 -3.473 2.174 1.00 1.50 O ATOM 223 CB THR A 15 11.398 -1.429 1.205 1.00 1.11 C ATOM 224 OG1 THR A 15 12.156 -2.180 2.126 1.00 2.18 O ATOM 225 CG2 THR A 15 10.800 -0.231 1.949 1.00 2.65 C ATOM 0 H THR A 15 10.439 -0.527 -0.699 1.00 0.82 H new ATOM 0 HA THR A 15 10.744 -3.229 0.153 1.00 0.93 H new ATOM 0 HB THR A 15 12.058 -1.075 0.413 1.00 1.11 H new ATOM 0 HG1 THR A 15 12.802 -1.594 2.573 1.00 2.18 H new ATOM 0 HG21 THR A 15 11.593 0.308 2.467 1.00 2.65 H new ATOM 0 HG22 THR A 15 10.315 0.435 1.236 1.00 2.65 H new ATOM 0 HG23 THR A 15 10.066 -0.583 2.674 1.00 2.65 H new ATOM 233 N GLU A 16 7.987 -1.943 1.055 1.00 0.75 N ATOM 234 CA GLU A 16 6.794 -1.962 1.888 1.00 0.87 C ATOM 235 C GLU A 16 5.516 -2.246 1.078 1.00 0.87 C ATOM 236 O GLU A 16 4.479 -2.555 1.669 1.00 1.27 O ATOM 237 CB GLU A 16 6.773 -0.664 2.718 1.00 1.05 C ATOM 238 CG GLU A 16 5.750 0.392 2.323 1.00 2.45 C ATOM 239 CD GLU A 16 6.046 1.716 3.031 1.00 3.59 C ATOM 240 OE1 GLU A 16 6.553 1.736 4.176 1.00 3.96 O ATOM 241 OE2 GLU A 16 5.724 2.777 2.467 1.00 4.86 O ATOM 0 H GLU A 16 7.879 -1.346 0.235 1.00 0.75 H new ATOM 0 HA GLU A 16 6.824 -2.799 2.586 1.00 0.87 H new ATOM 0 HB2 GLU A 16 6.599 -0.931 3.760 1.00 1.05 H new ATOM 0 HB3 GLU A 16 7.764 -0.212 2.666 1.00 1.05 H new ATOM 0 HG2 GLU A 16 5.768 0.538 1.243 1.00 2.45 H new ATOM 0 HG3 GLU A 16 4.748 0.051 2.582 1.00 2.45 H new ATOM 248 N LYS A 17 5.592 -2.204 -0.259 1.00 0.78 N ATOM 249 CA LYS A 17 4.501 -2.513 -1.179 1.00 0.77 C ATOM 250 C LYS A 17 4.040 -3.950 -0.992 1.00 0.94 C ATOM 251 O LYS A 17 4.726 -4.875 -1.432 1.00 1.53 O ATOM 252 CB LYS A 17 4.922 -2.293 -2.651 1.00 0.94 C ATOM 253 CG LYS A 17 4.855 -0.832 -3.123 1.00 2.04 C ATOM 254 CD LYS A 17 5.356 -0.691 -4.569 1.00 2.32 C ATOM 255 CE LYS A 17 5.292 0.772 -5.020 1.00 4.06 C ATOM 256 NZ LYS A 17 6.095 1.014 -6.236 1.00 4.78 N ATOM 0 H LYS A 17 6.451 -1.943 -0.743 1.00 0.78 H new ATOM 0 HA LYS A 17 3.679 -1.835 -0.951 1.00 0.77 H new ATOM 0 HB2 LYS A 17 5.941 -2.657 -2.782 1.00 0.94 H new ATOM 0 HB3 LYS A 17 4.282 -2.898 -3.293 1.00 0.94 H new ATOM 0 HG2 LYS A 17 3.829 -0.472 -3.054 1.00 2.04 H new ATOM 0 HG3 LYS A 17 5.457 -0.206 -2.464 1.00 2.04 H new ATOM 0 HD2 LYS A 17 6.381 -1.056 -4.642 1.00 2.32 H new ATOM 0 HD3 LYS A 17 4.750 -1.309 -5.232 1.00 2.32 H new ATOM 0 HE2 LYS A 17 4.255 1.047 -5.210 1.00 4.06 H new ATOM 0 HE3 LYS A 17 5.650 1.415 -4.216 1.00 4.06 H new ATOM 0 HZ1 LYS A 17 6.023 2.016 -6.506 1.00 4.78 H new ATOM 0 HZ2 LYS A 17 7.090 0.776 -6.048 1.00 4.78 H new ATOM 0 HZ3 LYS A 17 5.738 0.420 -7.012 1.00 4.78 H new ATOM 270 N VAL A 18 2.875 -4.143 -0.378 1.00 0.69 N ATOM 271 CA VAL A 18 2.108 -5.356 -0.523 1.00 0.81 C ATOM 272 C VAL A 18 1.693 -5.479 -1.990 1.00 1.17 C ATOM 273 O VAL A 18 1.873 -4.549 -2.787 1.00 1.78 O ATOM 274 CB VAL A 18 0.895 -5.380 0.434 1.00 0.81 C ATOM 275 CG1 VAL A 18 1.274 -4.967 1.862 1.00 1.97 C ATOM 276 CG2 VAL A 18 -0.274 -4.509 -0.034 1.00 2.28 C ATOM 0 H VAL A 18 2.443 -3.452 0.235 1.00 0.69 H new ATOM 0 HA VAL A 18 2.715 -6.218 -0.246 1.00 0.81 H new ATOM 0 HB VAL A 18 0.568 -6.420 0.427 1.00 0.81 H new ATOM 0 HG11 VAL A 18 0.389 -4.999 2.497 1.00 1.97 H new ATOM 0 HG12 VAL A 18 2.026 -5.653 2.252 1.00 1.97 H new ATOM 0 HG13 VAL A 18 1.677 -3.954 1.853 1.00 1.97 H new ATOM 0 HG21 VAL A 18 -1.089 -4.575 0.687 1.00 2.28 H new ATOM 0 HG22 VAL A 18 0.054 -3.473 -0.116 1.00 2.28 H new ATOM 0 HG23 VAL A 18 -0.621 -4.858 -1.007 1.00 2.28 H new ATOM 286 N ASN A 19 1.057 -6.588 -2.340 1.00 0.96 N ATOM 287 CA ASN A 19 0.233 -6.665 -3.528 1.00 1.05 C ATOM 288 C ASN A 19 -1.137 -7.103 -3.055 1.00 0.92 C ATOM 289 O ASN A 19 -1.246 -7.996 -2.210 1.00 1.60 O ATOM 290 CB ASN A 19 0.713 -7.724 -4.531 1.00 1.71 C ATOM 291 CG ASN A 19 1.678 -8.762 -3.985 1.00 2.96 C ATOM 292 OD1 ASN A 19 1.275 -9.860 -3.613 1.00 4.07 O ATOM 293 ND2 ASN A 19 2.955 -8.449 -3.914 1.00 3.90 N ATOM 0 H ASN A 19 1.100 -7.456 -1.806 1.00 0.96 H new ATOM 0 HA ASN A 19 0.257 -5.697 -4.029 1.00 1.05 H new ATOM 0 HB2 ASN A 19 -0.160 -8.241 -4.930 1.00 1.71 H new ATOM 0 HB3 ASN A 19 1.192 -7.215 -5.367 1.00 1.71 H new ATOM 0 HD21 ASN A 19 3.626 -9.123 -3.546 1.00 3.90 H new ATOM 0 HD22 ASN A 19 3.274 -7.532 -4.227 1.00 3.90 H new ATOM 300 N CYS A 20 -2.166 -6.499 -3.634 1.00 0.87 N ATOM 301 CA CYS A 20 -3.553 -6.900 -3.497 1.00 1.22 C ATOM 302 C CYS A 20 -4.199 -6.797 -4.879 1.00 1.36 C ATOM 303 O CYS A 20 -3.477 -6.737 -5.871 1.00 2.61 O ATOM 304 CB CYS A 20 -4.240 -6.034 -2.435 1.00 1.96 C ATOM 305 SG CYS A 20 -3.400 -6.224 -0.837 1.00 2.93 S ATOM 0 H CYS A 20 -2.049 -5.684 -4.236 1.00 0.87 H new ATOM 0 HA CYS A 20 -3.650 -7.929 -3.151 1.00 1.22 H new ATOM 0 HB2 CYS A 20 -4.224 -4.988 -2.741 1.00 1.96 H new ATOM 0 HB3 CYS A 20 -5.287 -6.322 -2.341 1.00 1.96 H new ATOM 0 HG CYS A 20 -4.285 -6.308 0.111 1.00 2.93 H new ATOM 311 N LEU A 21 -5.537 -6.793 -4.949 1.00 0.98 N ATOM 312 CA LEU A 21 -6.339 -6.875 -6.174 1.00 0.85 C ATOM 313 C LEU A 21 -5.693 -6.083 -7.309 1.00 0.85 C ATOM 314 O LEU A 21 -5.206 -6.680 -8.267 1.00 1.42 O ATOM 315 CB LEU A 21 -7.787 -6.409 -5.920 1.00 1.25 C ATOM 316 CG LEU A 21 -8.702 -7.467 -5.273 1.00 1.35 C ATOM 317 CD1 LEU A 21 -8.250 -7.883 -3.865 1.00 1.99 C ATOM 318 CD2 LEU A 21 -10.125 -6.906 -5.181 1.00 1.81 C ATOM 0 H LEU A 21 -6.116 -6.729 -4.112 1.00 0.98 H new ATOM 0 HA LEU A 21 -6.376 -7.920 -6.480 1.00 0.85 H new ATOM 0 HB2 LEU A 21 -7.763 -5.528 -5.278 1.00 1.25 H new ATOM 0 HB3 LEU A 21 -8.226 -6.100 -6.869 1.00 1.25 H new ATOM 0 HG LEU A 21 -8.656 -8.354 -5.905 1.00 1.35 H new ATOM 0 HD11 LEU A 21 -8.938 -8.630 -3.468 1.00 1.99 H new ATOM 0 HD12 LEU A 21 -7.246 -8.304 -3.915 1.00 1.99 H new ATOM 0 HD13 LEU A 21 -8.245 -7.010 -3.212 1.00 1.99 H new ATOM 0 HD21 LEU A 21 -10.780 -7.648 -4.724 1.00 1.81 H new ATOM 0 HD22 LEU A 21 -10.121 -6.002 -4.572 1.00 1.81 H new ATOM 0 HD23 LEU A 21 -10.488 -6.668 -6.181 1.00 1.81 H new ATOM 330 N ASP A 22 -5.660 -4.758 -7.185 1.00 0.75 N ATOM 331 CA ASP A 22 -5.006 -3.858 -8.140 1.00 0.91 C ATOM 332 C ASP A 22 -4.448 -2.625 -7.414 1.00 0.86 C ATOM 333 O ASP A 22 -4.082 -1.630 -8.044 1.00 1.16 O ATOM 334 CB ASP A 22 -6.007 -3.431 -9.232 1.00 1.31 C ATOM 335 CG ASP A 22 -6.412 -4.579 -10.152 1.00 2.76 C ATOM 336 OD1 ASP A 22 -5.607 -4.991 -11.019 1.00 3.94 O ATOM 337 OD2 ASP A 22 -7.552 -5.078 -10.008 1.00 3.94 O ATOM 0 H ASP A 22 -6.095 -4.268 -6.403 1.00 0.75 H new ATOM 0 HA ASP A 22 -4.177 -4.386 -8.611 1.00 0.91 H new ATOM 0 HB2 ASP A 22 -6.899 -3.020 -8.759 1.00 1.31 H new ATOM 0 HB3 ASP A 22 -5.566 -2.633 -9.829 1.00 1.31 H new ATOM 342 N LYS A 23 -4.435 -2.621 -6.075 1.00 0.75 N ATOM 343 CA LYS A 23 -4.178 -1.442 -5.244 1.00 0.93 C ATOM 344 C LYS A 23 -3.066 -1.768 -4.263 1.00 0.81 C ATOM 345 O LYS A 23 -2.887 -2.930 -3.896 1.00 0.94 O ATOM 346 CB LYS A 23 -5.441 -0.905 -4.515 1.00 1.28 C ATOM 347 CG LYS A 23 -6.684 -1.816 -4.425 1.00 1.43 C ATOM 348 CD LYS A 23 -7.543 -1.926 -5.702 1.00 2.29 C ATOM 349 CE LYS A 23 -8.632 -0.856 -5.861 1.00 2.10 C ATOM 350 NZ LYS A 23 -8.092 0.502 -6.049 1.00 2.46 N ATOM 0 H LYS A 23 -4.608 -3.463 -5.526 1.00 0.75 H new ATOM 0 HA LYS A 23 -3.870 -0.631 -5.904 1.00 0.93 H new ATOM 0 HB2 LYS A 23 -5.150 -0.641 -3.498 1.00 1.28 H new ATOM 0 HB3 LYS A 23 -5.742 0.018 -5.010 1.00 1.28 H new ATOM 0 HG2 LYS A 23 -6.355 -2.817 -4.146 1.00 1.43 H new ATOM 0 HG3 LYS A 23 -7.318 -1.452 -3.616 1.00 1.43 H new ATOM 0 HD2 LYS A 23 -6.883 -1.879 -6.568 1.00 2.29 H new ATOM 0 HD3 LYS A 23 -8.018 -2.907 -5.716 1.00 2.29 H new ATOM 0 HE2 LYS A 23 -9.260 -1.111 -6.714 1.00 2.10 H new ATOM 0 HE3 LYS A 23 -9.273 -0.866 -4.979 1.00 2.10 H new ATOM 0 HZ1 LYS A 23 -8.852 1.137 -6.367 1.00 2.46 H new ATOM 0 HZ2 LYS A 23 -7.705 0.849 -5.148 1.00 2.46 H new ATOM 0 HZ3 LYS A 23 -7.338 0.480 -6.765 1.00 2.46 H new ATOM 364 N PHE A 24 -2.402 -0.724 -3.776 1.00 0.75 N ATOM 365 CA PHE A 24 -1.196 -0.815 -2.975 1.00 0.68 C ATOM 366 C PHE A 24 -1.562 -0.315 -1.590 1.00 0.63 C ATOM 367 O PHE A 24 -2.356 0.615 -1.442 1.00 0.73 O ATOM 368 CB PHE A 24 -0.097 0.087 -3.549 1.00 0.89 C ATOM 369 CG PHE A 24 0.464 -0.329 -4.892 1.00 1.13 C ATOM 370 CD1 PHE A 24 1.463 -1.319 -4.958 1.00 2.65 C ATOM 371 CD2 PHE A 24 0.043 0.318 -6.070 1.00 1.74 C ATOM 372 CE1 PHE A 24 2.065 -1.628 -6.190 1.00 3.46 C ATOM 373 CE2 PHE A 24 0.666 0.025 -7.296 1.00 2.06 C ATOM 374 CZ PHE A 24 1.678 -0.947 -7.356 1.00 2.73 C ATOM 0 H PHE A 24 -2.702 0.238 -3.936 1.00 0.75 H new ATOM 0 HA PHE A 24 -0.824 -1.840 -2.961 1.00 0.68 H new ATOM 0 HB2 PHE A 24 -0.494 1.098 -3.640 1.00 0.89 H new ATOM 0 HB3 PHE A 24 0.723 0.130 -2.832 1.00 0.89 H new ATOM 0 HD1 PHE A 24 1.767 -1.841 -4.062 1.00 2.65 H new ATOM 0 HD2 PHE A 24 -0.759 1.040 -6.032 1.00 1.74 H new ATOM 0 HE1 PHE A 24 2.827 -2.391 -6.240 1.00 3.46 H new ATOM 0 HE2 PHE A 24 0.366 0.548 -8.192 1.00 2.06 H new ATOM 0 HZ PHE A 24 2.158 -1.171 -8.297 1.00 2.73 H new ATOM 384 N TRP A 25 -1.044 -1.013 -0.588 1.00 0.51 N ATOM 385 CA TRP A 25 -1.284 -0.750 0.814 1.00 0.45 C ATOM 386 C TRP A 25 0.048 -0.870 1.548 1.00 0.43 C ATOM 387 O TRP A 25 0.993 -1.469 1.021 1.00 0.67 O ATOM 388 CB TRP A 25 -2.281 -1.797 1.339 1.00 0.38 C ATOM 389 CG TRP A 25 -3.458 -2.100 0.455 1.00 0.41 C ATOM 390 CD1 TRP A 25 -3.439 -2.879 -0.651 1.00 0.49 C ATOM 391 CD2 TRP A 25 -4.833 -1.638 0.583 1.00 0.56 C ATOM 392 NE1 TRP A 25 -4.680 -2.856 -1.253 1.00 0.56 N ATOM 393 CE2 TRP A 25 -5.593 -2.137 -0.514 1.00 0.57 C ATOM 394 CE3 TRP A 25 -5.515 -0.871 1.542 1.00 0.83 C ATOM 395 CZ2 TRP A 25 -6.968 -1.883 -0.649 1.00 0.75 C ATOM 396 CZ3 TRP A 25 -6.892 -0.607 1.422 1.00 1.05 C ATOM 397 CH2 TRP A 25 -7.616 -1.107 0.327 1.00 0.99 C ATOM 0 H TRP A 25 -0.422 -1.807 -0.741 1.00 0.51 H new ATOM 0 HA TRP A 25 -1.698 0.246 0.969 1.00 0.45 H new ATOM 0 HB2 TRP A 25 -1.739 -2.726 1.517 1.00 0.38 H new ATOM 0 HB3 TRP A 25 -2.657 -1.457 2.304 1.00 0.38 H new ATOM 0 HD1 TRP A 25 -2.584 -3.434 -1.008 1.00 0.49 H new ATOM 0 HE1 TRP A 25 -4.895 -3.316 -2.138 1.00 0.56 H new ATOM 0 HE3 TRP A 25 -4.972 -0.476 2.388 1.00 0.83 H new ATOM 0 HZ2 TRP A 25 -7.519 -2.278 -1.490 1.00 0.75 H new ATOM 0 HZ3 TRP A 25 -7.394 -0.018 2.175 1.00 1.05 H new ATOM 0 HH2 TRP A 25 -8.671 -0.895 0.235 1.00 0.99 H new ATOM 408 N HIS A 26 0.110 -0.395 2.789 1.00 0.45 N ATOM 409 CA HIS A 26 1.140 -0.872 3.709 1.00 0.41 C ATOM 410 C HIS A 26 0.750 -2.275 4.155 1.00 0.39 C ATOM 411 O HIS A 26 -0.421 -2.661 4.078 1.00 0.42 O ATOM 412 CB HIS A 26 1.273 0.008 4.959 1.00 0.59 C ATOM 413 CG HIS A 26 1.866 1.334 4.620 1.00 0.77 C ATOM 414 ND1 HIS A 26 1.160 2.504 4.424 1.00 0.62 N ATOM 415 CD2 HIS A 26 3.173 1.538 4.310 1.00 1.04 C ATOM 416 CE1 HIS A 26 2.037 3.387 3.931 1.00 0.77 C ATOM 417 NE2 HIS A 26 3.258 2.831 3.844 1.00 1.01 N ATOM 0 H HIS A 26 -0.525 0.304 3.175 1.00 0.45 H new ATOM 0 HA HIS A 26 2.096 -0.849 3.186 1.00 0.41 H new ATOM 0 HB2 HIS A 26 0.293 0.150 5.414 1.00 0.59 H new ATOM 0 HB3 HIS A 26 1.897 -0.495 5.697 1.00 0.59 H new ATOM 0 HD2 HIS A 26 3.982 0.829 4.409 1.00 1.04 H new ATOM 0 HE1 HIS A 26 1.798 4.400 3.644 1.00 0.77 H new ATOM 0 HE2 HIS A 26 4.100 3.287 3.494 1.00 1.01 H new ATOM 425 N LYS A 27 1.717 -2.977 4.748 1.00 0.51 N ATOM 426 CA LYS A 27 1.550 -4.257 5.424 1.00 0.66 C ATOM 427 C LYS A 27 0.240 -4.308 6.214 1.00 0.75 C ATOM 428 O LYS A 27 -0.601 -5.172 5.955 1.00 0.88 O ATOM 429 CB LYS A 27 2.778 -4.473 6.318 1.00 0.77 C ATOM 430 CG LYS A 27 2.701 -5.784 7.105 1.00 1.44 C ATOM 431 CD LYS A 27 3.909 -5.913 8.031 1.00 2.06 C ATOM 432 CE LYS A 27 3.630 -7.003 9.068 1.00 3.30 C ATOM 433 NZ LYS A 27 4.382 -6.777 10.313 1.00 4.46 N ATOM 0 H LYS A 27 2.683 -2.650 4.769 1.00 0.51 H new ATOM 0 HA LYS A 27 1.482 -5.065 4.696 1.00 0.66 H new ATOM 0 HB2 LYS A 27 3.677 -4.474 5.702 1.00 0.77 H new ATOM 0 HB3 LYS A 27 2.869 -3.639 7.014 1.00 0.77 H new ATOM 0 HG2 LYS A 27 1.781 -5.813 7.689 1.00 1.44 H new ATOM 0 HG3 LYS A 27 2.669 -6.629 6.417 1.00 1.44 H new ATOM 0 HD2 LYS A 27 4.800 -6.162 7.454 1.00 2.06 H new ATOM 0 HD3 LYS A 27 4.105 -4.963 8.528 1.00 2.06 H new ATOM 0 HE2 LYS A 27 2.563 -7.031 9.288 1.00 3.30 H new ATOM 0 HE3 LYS A 27 3.896 -7.976 8.654 1.00 3.30 H new ATOM 0 HZ1 LYS A 27 4.167 -7.536 10.991 1.00 4.46 H new ATOM 0 HZ2 LYS A 27 5.401 -6.775 10.107 1.00 4.46 H new ATOM 0 HZ3 LYS A 27 4.110 -5.860 10.722 1.00 4.46 H new ATOM 447 N ALA A 28 0.100 -3.394 7.174 1.00 0.78 N ATOM 448 CA ALA A 28 -1.021 -3.309 8.103 1.00 0.87 C ATOM 449 C ALA A 28 -2.174 -2.412 7.620 1.00 0.57 C ATOM 450 O ALA A 28 -3.135 -2.218 8.370 1.00 0.62 O ATOM 451 CB ALA A 28 -0.485 -2.871 9.474 1.00 1.23 C ATOM 0 H ALA A 28 0.795 -2.664 7.330 1.00 0.78 H new ATOM 0 HA ALA A 28 -1.471 -4.299 8.174 1.00 0.87 H new ATOM 0 HB1 ALA A 28 -1.311 -2.802 10.182 1.00 1.23 H new ATOM 0 HB2 ALA A 28 0.240 -3.602 9.832 1.00 1.23 H new ATOM 0 HB3 ALA A 28 -0.003 -1.897 9.382 1.00 1.23 H new ATOM 457 N CYS A 29 -2.104 -1.850 6.406 1.00 0.40 N ATOM 458 CA CYS A 29 -3.182 -1.046 5.841 1.00 0.38 C ATOM 459 C CYS A 29 -4.123 -1.881 4.962 1.00 0.52 C ATOM 460 O CYS A 29 -5.306 -1.545 4.906 1.00 0.85 O ATOM 461 CB CYS A 29 -2.606 0.159 5.087 1.00 0.36 C ATOM 462 SG CYS A 29 -1.994 1.414 6.261 1.00 0.40 S ATOM 0 H CYS A 29 -1.295 -1.943 5.792 1.00 0.40 H new ATOM 0 HA CYS A 29 -3.791 -0.670 6.663 1.00 0.38 H new ATOM 0 HB2 CYS A 29 -1.794 -0.166 4.437 1.00 0.36 H new ATOM 0 HB3 CYS A 29 -3.373 0.595 4.446 1.00 0.36 H new ATOM 0 HG CYS A 29 -1.875 2.556 5.652 1.00 0.40 H new ATOM 467 N PHE A 30 -3.684 -3.002 4.374 1.00 0.61 N ATOM 468 CA PHE A 30 -4.598 -3.827 3.580 1.00 0.83 C ATOM 469 C PHE A 30 -5.731 -4.361 4.453 1.00 0.95 C ATOM 470 O PHE A 30 -5.464 -5.061 5.435 1.00 2.09 O ATOM 471 CB PHE A 30 -3.899 -4.995 2.880 1.00 1.29 C ATOM 472 CG PHE A 30 -4.862 -5.852 2.066 1.00 1.54 C ATOM 473 CD1 PHE A 30 -5.784 -5.254 1.183 1.00 2.64 C ATOM 474 CD2 PHE A 30 -4.847 -7.255 2.183 1.00 1.64 C ATOM 475 CE1 PHE A 30 -6.646 -6.039 0.400 1.00 2.94 C ATOM 476 CE2 PHE A 30 -5.696 -8.043 1.387 1.00 1.83 C ATOM 477 CZ PHE A 30 -6.588 -7.437 0.489 1.00 2.16 C ATOM 478 OXT PHE A 30 -6.896 -4.054 4.121 1.00 1.43 O ATOM 0 H PHE A 30 -2.727 -3.350 4.431 1.00 0.61 H new ATOM 0 HA PHE A 30 -4.999 -3.176 2.803 1.00 0.83 H new ATOM 0 HB2 PHE A 30 -3.120 -4.607 2.224 1.00 1.29 H new ATOM 0 HB3 PHE A 30 -3.406 -5.618 3.626 1.00 1.29 H new ATOM 0 HD1 PHE A 30 -5.828 -4.178 1.108 1.00 2.64 H new ATOM 0 HD2 PHE A 30 -4.180 -7.728 2.888 1.00 1.64 H new ATOM 0 HE1 PHE A 30 -7.351 -5.567 -0.268 1.00 2.94 H new ATOM 0 HE2 PHE A 30 -5.662 -9.120 1.467 1.00 1.83 H new ATOM 0 HZ PHE A 30 -7.228 -8.046 -0.132 1.00 2.16 H new