USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 LYS NZ :NH3+ -167:sc= -0.0197 (180deg=-0.319) USER MOD Single : A 10 SER OG : rot 77:sc= 0.553 USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= -0.0486 (180deg=-0.504) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS :FLIP no HE2:sc= -2.45! C(o=-3!,f=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ -147:sc= -0.205 (180deg=-1.09) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -9.019 1.089 4.564 1.00 0.00 N ATOM 13 CA CYS A 2 -7.870 1.430 3.731 1.00 0.00 C ATOM 14 C CYS A 2 -6.570 0.998 4.384 1.00 0.00 C ATOM 15 O CYS A 2 -6.487 0.881 5.606 1.00 0.00 O ATOM 16 CB CYS A 2 -7.816 2.929 3.478 1.00 0.00 C ATOM 17 SG CYS A 2 -6.306 3.316 2.578 1.00 0.00 S ATOM 0 HA CYS A 2 -7.989 0.901 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.688 3.246 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.841 3.472 4.423 1.00 0.00 H new ATOM 22 N ALA A 3 -5.557 0.769 3.557 1.00 0.00 N ATOM 23 CA ALA A 3 -4.254 0.356 4.061 1.00 0.00 C ATOM 24 C ALA A 3 -3.250 1.504 3.967 1.00 0.00 C ATOM 25 O ALA A 3 -2.900 1.954 2.875 1.00 0.00 O ATOM 26 CB ALA A 3 -3.747 -0.842 3.257 1.00 0.00 C ATOM 0 H ALA A 3 -5.612 0.861 2.543 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.360 0.074 5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.772 -1.149 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.450 -1.669 3.354 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.656 -0.564 2.207 1.00 0.00 H new ATOM 32 N LYS A 4 -2.788 1.969 5.124 1.00 0.00 N ATOM 33 CA LYS A 4 -1.819 3.061 5.175 1.00 0.00 C ATOM 34 C LYS A 4 -0.424 2.534 4.853 1.00 0.00 C ATOM 35 O LYS A 4 -0.279 1.452 4.295 1.00 0.00 O ATOM 36 CB LYS A 4 -1.817 3.681 6.576 1.00 0.00 C ATOM 37 CG LYS A 4 -1.534 5.184 6.486 1.00 0.00 C ATOM 38 CD LYS A 4 -2.846 5.939 6.272 1.00 0.00 C ATOM 39 CE LYS A 4 -2.542 7.406 5.967 1.00 0.00 C ATOM 40 NZ LYS A 4 -1.856 8.021 7.139 1.00 0.00 N ATOM 0 H LYS A 4 -3.067 1.609 6.036 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.096 3.817 4.441 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.780 3.513 7.058 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.062 3.197 7.195 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.049 5.529 7.399 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.847 5.387 5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.405 5.493 5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.472 5.863 7.161 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.912 7.482 5.081 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.465 7.943 5.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.845 9.055 7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.365 7.769 8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.879 7.668 7.194 1.00 0.00 H new ATOM 54 N GLU A 5 0.603 3.300 5.212 1.00 0.00 N ATOM 55 CA GLU A 5 1.981 2.886 4.956 1.00 0.00 C ATOM 56 C GLU A 5 2.331 1.611 5.716 1.00 0.00 C ATOM 57 O GLU A 5 2.069 1.490 6.912 1.00 0.00 O ATOM 58 CB GLU A 5 2.942 4.005 5.357 1.00 0.00 C ATOM 59 CG GLU A 5 4.388 3.549 5.140 1.00 0.00 C ATOM 60 CD GLU A 5 5.334 4.732 5.303 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.846 5.829 5.523 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.533 4.528 5.203 1.00 0.00 O ATOM 0 H GLU A 5 0.510 4.203 5.677 1.00 0.00 H new ATOM 0 HA GLU A 5 2.078 2.682 3.890 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.740 4.899 4.767 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.788 4.272 6.403 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.643 2.767 5.855 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.498 3.119 4.144 1.00 0.00 H new ATOM 69 N GLY A 6 2.936 0.665 5.002 1.00 0.00 N ATOM 70 CA GLY A 6 3.340 -0.600 5.601 1.00 0.00 C ATOM 71 C GLY A 6 2.135 -1.488 5.877 1.00 0.00 C ATOM 72 O GLY A 6 2.225 -2.447 6.646 1.00 0.00 O ATOM 0 H GLY A 6 3.156 0.752 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.031 -1.117 4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.876 -0.410 6.531 1.00 0.00 H new ATOM 76 N GLU A 7 1.006 -1.166 5.254 1.00 0.00 N ATOM 77 CA GLU A 7 -0.209 -1.948 5.452 1.00 0.00 C ATOM 78 C GLU A 7 -0.450 -2.856 4.255 1.00 0.00 C ATOM 79 O GLU A 7 -0.043 -2.546 3.137 1.00 0.00 O ATOM 80 CB GLU A 7 -1.408 -1.024 5.654 1.00 0.00 C ATOM 81 CG GLU A 7 -1.138 -0.102 6.845 1.00 0.00 C ATOM 82 CD GLU A 7 -1.032 -0.922 8.126 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.553 -2.025 8.145 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.427 -0.438 9.068 1.00 0.00 O ATOM 0 H GLU A 7 0.907 -0.378 4.614 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.084 -2.562 6.344 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.583 -0.434 4.754 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.309 -1.611 5.830 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.215 0.455 6.682 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.940 0.630 6.938 1.00 0.00 H new ATOM 91 N VAL A 8 -1.103 -3.982 4.501 1.00 0.00 N ATOM 92 CA VAL A 8 -1.376 -4.939 3.438 1.00 0.00 C ATOM 93 C VAL A 8 -2.194 -4.301 2.322 1.00 0.00 C ATOM 94 O VAL A 8 -3.155 -3.577 2.579 1.00 0.00 O ATOM 95 CB VAL A 8 -2.135 -6.144 3.995 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.575 -7.044 2.841 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.220 -6.933 4.936 1.00 0.00 C ATOM 0 H VAL A 8 -1.452 -4.255 5.420 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.420 -5.265 3.029 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.012 -5.800 4.544 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.116 -7.904 3.236 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.225 -6.483 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.698 -7.388 2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.761 -7.792 5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.344 -7.278 4.387 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.904 -6.291 5.758 1.00 0.00 H new ATOM 107 N CYS A 9 -1.800 -4.576 1.080 1.00 0.00 N ATOM 108 CA CYS A 9 -2.501 -4.021 -0.072 1.00 0.00 C ATOM 109 C CYS A 9 -2.720 -5.096 -1.134 1.00 0.00 C ATOM 110 O CYS A 9 -2.152 -6.184 -1.048 1.00 0.00 O ATOM 111 CB CYS A 9 -1.694 -2.868 -0.659 1.00 0.00 C ATOM 112 SG CYS A 9 -0.072 -3.480 -1.158 1.00 0.00 S ATOM 0 H CYS A 9 -1.007 -5.174 0.849 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.474 -3.652 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.215 -2.442 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.586 -2.071 0.077 1.00 0.00 H new ATOM 117 N SER A 10 -3.576 -4.786 -2.111 1.00 0.00 N ATOM 118 CA SER A 10 -3.914 -5.725 -3.188 1.00 0.00 C ATOM 119 C SER A 10 -4.587 -6.981 -2.640 1.00 0.00 C ATOM 120 O SER A 10 -5.322 -7.659 -3.357 1.00 0.00 O ATOM 121 CB SER A 10 -2.674 -6.129 -3.985 1.00 0.00 C ATOM 122 OG SER A 10 -2.229 -5.022 -4.757 1.00 0.00 O ATOM 0 H SER A 10 -4.051 -3.886 -2.180 1.00 0.00 H new ATOM 0 HA SER A 10 -4.609 -5.207 -3.849 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.884 -6.456 -3.309 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.905 -6.972 -4.637 1.00 0.00 H new ATOM 0 HG SER A 10 -1.761 -4.386 -4.177 1.00 0.00 H new ATOM 128 N TRP A 11 -4.344 -7.283 -1.369 1.00 0.00 N ATOM 129 CA TRP A 11 -4.946 -8.453 -0.746 1.00 0.00 C ATOM 130 C TRP A 11 -6.413 -8.170 -0.417 1.00 0.00 C ATOM 131 O TRP A 11 -6.929 -8.577 0.625 1.00 0.00 O ATOM 132 CB TRP A 11 -4.165 -8.815 0.524 1.00 0.00 C ATOM 133 CG TRP A 11 -3.692 -10.229 0.435 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.415 -10.643 0.603 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.475 -11.420 0.159 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.369 -12.019 0.455 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.617 -12.543 0.178 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.838 -11.628 -0.101 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.097 -13.833 -0.054 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.328 -12.924 -0.338 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.458 -14.025 -0.313 1.00 0.00 C ATOM 0 H TRP A 11 -3.739 -6.738 -0.755 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.905 -9.297 -1.435 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.315 -8.143 0.644 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.799 -8.687 1.402 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.570 -10.005 0.817 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.519 -12.577 0.540 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.515 -10.787 -0.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.423 -14.676 -0.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.378 -13.073 -0.540 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.839 -15.019 -0.494 1.00 0.00 H new ATOM 152 N GLY A 12 -7.083 -7.467 -1.327 1.00 0.00 N ATOM 153 CA GLY A 12 -8.490 -7.124 -1.136 1.00 0.00 C ATOM 154 C GLY A 12 -8.639 -5.754 -0.482 1.00 0.00 C ATOM 155 O GLY A 12 -9.742 -5.348 -0.117 1.00 0.00 O ATOM 0 H GLY A 12 -6.678 -7.126 -2.199 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.002 -7.128 -2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.971 -7.880 -0.516 1.00 0.00 H new ATOM 159 N LYS A 13 -7.522 -5.046 -0.341 1.00 0.00 N ATOM 160 CA LYS A 13 -7.538 -3.717 0.265 1.00 0.00 C ATOM 161 C LYS A 13 -6.833 -2.712 -0.641 1.00 0.00 C ATOM 162 O LYS A 13 -5.899 -3.062 -1.364 1.00 0.00 O ATOM 163 CB LYS A 13 -6.843 -3.752 1.629 1.00 0.00 C ATOM 164 CG LYS A 13 -7.623 -4.665 2.581 1.00 0.00 C ATOM 165 CD LYS A 13 -6.940 -4.678 3.953 1.00 0.00 C ATOM 166 CE LYS A 13 -7.725 -5.582 4.909 1.00 0.00 C ATOM 167 NZ LYS A 13 -7.688 -6.985 4.409 1.00 0.00 N ATOM 0 H LYS A 13 -6.600 -5.367 -0.636 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.576 -3.410 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.821 -4.114 1.518 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.782 -2.746 2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.650 -4.314 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.668 -5.676 2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.915 -5.036 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.888 -3.666 4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.296 -5.530 5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.757 -5.239 4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.909 -7.637 5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.390 -7.102 3.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.740 -7.197 4.039 1.00 0.00 H new ATOM 181 N LYS A 14 -7.285 -1.461 -0.595 1.00 0.00 N ATOM 182 CA LYS A 14 -6.689 -0.412 -1.411 1.00 0.00 C ATOM 183 C LYS A 14 -5.904 0.542 -0.532 1.00 0.00 C ATOM 184 O LYS A 14 -6.353 0.939 0.543 1.00 0.00 O ATOM 185 CB LYS A 14 -7.780 0.353 -2.163 1.00 0.00 C ATOM 186 CG LYS A 14 -8.494 -0.594 -3.130 1.00 0.00 C ATOM 187 CD LYS A 14 -9.595 0.165 -3.876 1.00 0.00 C ATOM 188 CE LYS A 14 -10.314 -0.785 -4.837 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.388 -0.044 -5.558 1.00 0.00 N ATOM 0 H LYS A 14 -8.057 -1.152 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.014 -0.869 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.495 0.776 -1.457 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.342 1.187 -2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.780 -1.010 -3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.924 -1.433 -2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.306 0.586 -3.165 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.164 1.000 -4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.604 -1.203 -5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.742 -1.622 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.877 -0.689 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.070 0.335 -4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.967 0.740 -6.096 1.00 0.00 H new ATOM 203 N CYS A 15 -4.718 0.892 -0.996 1.00 0.00 N ATOM 204 CA CYS A 15 -3.855 1.786 -0.255 1.00 0.00 C ATOM 205 C CYS A 15 -4.425 3.201 -0.277 1.00 0.00 C ATOM 206 O CYS A 15 -4.990 3.636 -1.281 1.00 0.00 O ATOM 207 CB CYS A 15 -2.463 1.763 -0.878 1.00 0.00 C ATOM 208 SG CYS A 15 -1.227 2.203 0.366 1.00 0.00 S ATOM 0 H CYS A 15 -4.333 0.569 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.791 1.459 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.251 0.772 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.417 2.462 -1.713 1.00 0.00 H new ATOM 213 N CYS A 16 -4.300 3.902 0.841 1.00 0.00 N ATOM 214 CA CYS A 16 -4.836 5.253 0.954 1.00 0.00 C ATOM 215 C CYS A 16 -4.224 6.190 -0.085 1.00 0.00 C ATOM 216 O CYS A 16 -4.930 6.998 -0.689 1.00 0.00 O ATOM 217 CB CYS A 16 -4.540 5.786 2.358 1.00 0.00 C ATOM 218 SG CYS A 16 -5.556 4.909 3.574 1.00 0.00 S ATOM 0 H CYS A 16 -3.834 3.560 1.681 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.911 5.214 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.483 5.655 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.746 6.855 2.402 1.00 0.00 H new ATOM 223 N ASP A 17 -2.919 6.072 -0.289 1.00 0.00 N ATOM 224 CA ASP A 17 -2.223 6.913 -1.263 1.00 0.00 C ATOM 225 C ASP A 17 -1.495 6.052 -2.294 1.00 0.00 C ATOM 226 O ASP A 17 -0.291 5.839 -2.196 1.00 0.00 O ATOM 227 CB ASP A 17 -1.220 7.816 -0.543 1.00 0.00 C ATOM 228 CG ASP A 17 -1.951 8.937 0.190 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.134 9.108 -0.053 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.316 9.610 0.985 1.00 0.00 O ATOM 0 H ASP A 17 -2.321 5.407 0.202 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.959 7.528 -1.781 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.635 7.229 0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.519 8.239 -1.262 1.00 0.00 H new ATOM 235 N LEU A 18 -2.238 5.559 -3.276 1.00 0.00 N ATOM 236 CA LEU A 18 -1.660 4.713 -4.316 1.00 0.00 C ATOM 237 C LEU A 18 -0.752 5.534 -5.229 1.00 0.00 C ATOM 238 O LEU A 18 0.038 4.982 -5.996 1.00 0.00 O ATOM 239 CB LEU A 18 -2.790 4.085 -5.144 1.00 0.00 C ATOM 240 CG LEU A 18 -3.624 3.132 -4.273 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.999 2.943 -4.915 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.950 1.753 -4.179 1.00 0.00 C ATOM 0 H LEU A 18 -3.239 5.729 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.065 3.930 -3.846 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.429 4.868 -5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.371 3.542 -5.991 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.712 3.563 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.597 2.268 -4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.502 3.907 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.880 2.519 -5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.556 1.093 -3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.855 1.326 -5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.960 1.861 -3.735 1.00 0.00 H new ATOM 254 N ASP A 19 -0.874 6.857 -5.145 1.00 0.00 N ATOM 255 CA ASP A 19 -0.065 7.746 -5.974 1.00 0.00 C ATOM 256 C ASP A 19 1.371 7.812 -5.462 1.00 0.00 C ATOM 257 O ASP A 19 2.317 7.876 -6.248 1.00 0.00 O ATOM 258 CB ASP A 19 -0.675 9.151 -5.963 1.00 0.00 C ATOM 259 CG ASP A 19 -1.996 9.150 -6.727 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.245 8.191 -7.438 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.737 10.110 -6.588 1.00 0.00 O ATOM 0 H ASP A 19 -1.520 7.334 -4.516 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.052 7.353 -6.991 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.839 9.478 -4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.017 9.861 -6.417 1.00 0.00 H new ATOM 266 N ASN A 20 1.529 7.799 -4.142 1.00 0.00 N ATOM 267 CA ASN A 20 2.858 7.865 -3.541 1.00 0.00 C ATOM 268 C ASN A 20 3.300 6.505 -3.035 1.00 0.00 C ATOM 269 O ASN A 20 4.493 6.261 -2.891 1.00 0.00 O ATOM 270 CB ASN A 20 2.854 8.856 -2.377 1.00 0.00 C ATOM 271 CG ASN A 20 2.478 10.243 -2.868 1.00 0.00 C ATOM 272 OD1 ASN A 20 3.101 10.772 -3.788 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.476 10.861 -2.307 1.00 0.00 N ATOM 0 H ASN A 20 0.761 7.744 -3.473 1.00 0.00 H new ATOM 0 HA ASN A 20 3.557 8.195 -4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.148 8.529 -1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.838 8.883 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.204 11.789 -2.630 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.964 10.416 -1.545 1.00 0.00 H new ATOM 280 N PHE A 21 2.342 5.627 -2.772 1.00 0.00 N ATOM 281 CA PHE A 21 2.660 4.294 -2.283 1.00 0.00 C ATOM 282 C PHE A 21 2.265 3.258 -3.316 1.00 0.00 C ATOM 283 O PHE A 21 1.261 3.416 -4.010 1.00 0.00 O ATOM 284 CB PHE A 21 1.915 4.019 -0.977 1.00 0.00 C ATOM 285 CG PHE A 21 2.396 4.975 0.088 1.00 0.00 C ATOM 286 CD1 PHE A 21 2.003 6.315 0.044 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.209 4.519 1.133 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.420 7.203 1.041 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.631 5.411 2.129 1.00 0.00 C ATOM 290 CZ PHE A 21 3.235 6.751 2.083 1.00 0.00 C ATOM 0 H PHE A 21 1.346 5.812 -2.888 1.00 0.00 H new ATOM 0 HA PHE A 21 3.733 4.236 -2.102 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.842 4.135 -1.127 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.083 2.990 -0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.376 6.666 -0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.510 3.483 1.172 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.112 8.238 1.006 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.263 5.063 2.933 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.559 7.437 2.852 1.00 0.00 H new ATOM 300 N TYR A 22 3.063 2.206 -3.413 1.00 0.00 N ATOM 301 CA TYR A 22 2.797 1.147 -4.369 1.00 0.00 C ATOM 302 C TYR A 22 2.538 -0.156 -3.644 1.00 0.00 C ATOM 303 O TYR A 22 2.882 -0.298 -2.466 1.00 0.00 O ATOM 304 CB TYR A 22 3.984 0.978 -5.305 1.00 0.00 C ATOM 305 CG TYR A 22 5.131 0.314 -4.603 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.258 -1.078 -4.611 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.112 1.099 -4.009 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.367 -1.673 -4.027 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.214 0.508 -3.412 1.00 0.00 C ATOM 310 CZ TYR A 22 7.353 -0.885 -3.421 1.00 0.00 C ATOM 311 OH TYR A 22 8.456 -1.477 -2.836 1.00 0.00 O ATOM 0 H TYR A 22 3.897 2.065 -2.843 1.00 0.00 H new ATOM 0 HA TYR A 22 1.915 1.417 -4.950 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.688 0.383 -6.169 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.297 1.952 -5.680 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.495 -1.689 -5.071 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.015 2.175 -4.013 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.470 -2.748 -4.040 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.966 1.122 -2.939 1.00 0.00 H new ATOM 0 HH TYR A 22 9.040 -0.784 -2.464 1.00 0.00 H new ATOM 321 N CYS A 23 1.922 -1.100 -4.348 1.00 0.00 N ATOM 322 CA CYS A 23 1.606 -2.387 -3.760 1.00 0.00 C ATOM 323 C CYS A 23 2.545 -3.467 -4.320 1.00 0.00 C ATOM 324 O CYS A 23 2.398 -3.871 -5.472 1.00 0.00 O ATOM 325 CB CYS A 23 0.156 -2.755 -4.076 1.00 0.00 C ATOM 326 SG CYS A 23 -0.338 -4.156 -3.046 1.00 0.00 S ATOM 0 H CYS A 23 1.635 -0.995 -5.321 1.00 0.00 H new ATOM 0 HA CYS A 23 1.738 -2.325 -2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.497 -1.903 -3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.054 -3.010 -5.131 1.00 0.00 H new ATOM 331 N PRO A 24 3.496 -3.945 -3.550 1.00 0.00 N ATOM 332 CA PRO A 24 4.454 -4.995 -4.018 1.00 0.00 C ATOM 333 C PRO A 24 3.762 -6.225 -4.609 1.00 0.00 C ATOM 334 O PRO A 24 2.564 -6.438 -4.418 1.00 0.00 O ATOM 335 CB PRO A 24 5.212 -5.388 -2.752 1.00 0.00 C ATOM 336 CG PRO A 24 5.104 -4.219 -1.842 1.00 0.00 C ATOM 337 CD PRO A 24 3.787 -3.536 -2.160 1.00 0.00 C ATOM 0 HA PRO A 24 5.086 -4.613 -4.820 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.780 -6.280 -2.298 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.254 -5.617 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.133 -4.537 -0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.940 -3.535 -1.990 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.998 -3.853 -1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.868 -2.453 -2.072 1.00 0.00 H new ATOM 345 N MET A 25 4.533 -7.023 -5.341 1.00 0.00 N ATOM 346 CA MET A 25 4.004 -8.234 -5.963 1.00 0.00 C ATOM 347 C MET A 25 4.523 -9.481 -5.246 1.00 0.00 C ATOM 348 O MET A 25 5.206 -10.310 -5.847 1.00 0.00 O ATOM 349 CB MET A 25 4.417 -8.285 -7.435 1.00 0.00 C ATOM 350 CG MET A 25 3.742 -7.141 -8.191 1.00 0.00 C ATOM 351 SD MET A 25 4.254 -7.176 -9.926 1.00 0.00 S ATOM 352 CE MET A 25 3.246 -5.783 -10.489 1.00 0.00 C ATOM 0 H MET A 25 5.523 -6.855 -5.518 1.00 0.00 H new ATOM 0 HA MET A 25 2.917 -8.212 -5.887 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.500 -8.205 -7.523 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.132 -9.242 -7.871 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.658 -7.233 -8.119 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.011 -6.185 -7.741 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.409 -5.623 -11.555 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.193 -6.001 -10.312 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.528 -4.884 -9.940 1.00 0.00 H new ATOM 362 N GLU A 26 4.192 -9.606 -3.961 1.00 0.00 N ATOM 363 CA GLU A 26 4.626 -10.750 -3.167 1.00 0.00 C ATOM 364 C GLU A 26 3.428 -11.408 -2.493 1.00 0.00 C ATOM 365 O GLU A 26 2.281 -11.074 -2.780 1.00 0.00 O ATOM 366 CB GLU A 26 5.632 -10.302 -2.106 1.00 0.00 C ATOM 367 CG GLU A 26 6.913 -9.820 -2.790 1.00 0.00 C ATOM 368 CD GLU A 26 7.912 -9.335 -1.745 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.537 -9.256 -0.587 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.039 -9.055 -2.117 1.00 0.00 O ATOM 0 H GLU A 26 3.625 -8.929 -3.450 1.00 0.00 H new ATOM 0 HA GLU A 26 5.103 -11.473 -3.829 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.207 -9.501 -1.501 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.856 -11.127 -1.430 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.350 -10.630 -3.374 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.682 -9.014 -3.486 1.00 0.00 H new ATOM 377 N PHE A 27 3.708 -12.349 -1.604 1.00 0.00 N ATOM 378 CA PHE A 27 2.651 -13.058 -0.889 1.00 0.00 C ATOM 379 C PHE A 27 1.815 -12.079 -0.066 1.00 0.00 C ATOM 380 O PHE A 27 0.584 -12.120 -0.095 1.00 0.00 O ATOM 381 CB PHE A 27 3.258 -14.121 0.030 1.00 0.00 C ATOM 382 CG PHE A 27 2.150 -14.887 0.710 1.00 0.00 C ATOM 383 CD1 PHE A 27 1.361 -15.773 -0.033 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.909 -14.716 2.079 1.00 0.00 C ATOM 385 CE1 PHE A 27 0.333 -16.487 0.590 1.00 0.00 C ATOM 386 CE2 PHE A 27 0.880 -15.432 2.703 1.00 0.00 C ATOM 387 CZ PHE A 27 0.091 -16.317 1.958 1.00 0.00 C ATOM 0 H PHE A 27 4.654 -12.641 -1.359 1.00 0.00 H new ATOM 0 HA PHE A 27 2.005 -13.544 -1.620 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.885 -14.801 -0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.900 -13.650 0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.547 -15.905 -1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.517 -14.032 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.275 -17.170 0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.695 -15.302 3.759 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.704 -16.868 2.439 1.00 0.00 H new ATOM 397 N ILE A 28 2.494 -11.197 0.666 1.00 0.00 N ATOM 398 CA ILE A 28 1.816 -10.206 1.497 1.00 0.00 C ATOM 399 C ILE A 28 2.384 -8.807 1.253 1.00 0.00 C ATOM 400 O ILE A 28 3.146 -8.285 2.063 1.00 0.00 O ATOM 401 CB ILE A 28 1.968 -10.572 2.976 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.414 -11.010 3.247 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.007 -11.711 3.323 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.654 -11.140 4.756 1.00 0.00 C ATOM 0 H ILE A 28 3.512 -11.149 0.700 1.00 0.00 H new ATOM 0 HA ILE A 28 0.760 -10.203 1.229 1.00 0.00 H new ATOM 0 HB ILE A 28 1.733 -9.705 3.593 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.611 -11.963 2.757 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.107 -10.284 2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.116 -11.971 4.376 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.018 -11.393 3.132 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.238 -12.581 2.709 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.683 -11.451 4.935 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.477 -10.178 5.237 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.973 -11.883 5.170 1.00 0.00 H new ATOM 416 N PRO A 29 2.030 -8.199 0.153 1.00 0.00 N ATOM 417 CA PRO A 29 2.513 -6.834 -0.213 1.00 0.00 C ATOM 418 C PRO A 29 2.148 -5.795 0.822 1.00 0.00 C ATOM 419 O PRO A 29 1.070 -5.856 1.405 1.00 0.00 O ATOM 420 CB PRO A 29 1.769 -6.517 -1.504 1.00 0.00 C ATOM 421 CG PRO A 29 1.399 -7.835 -2.075 1.00 0.00 C ATOM 422 CD PRO A 29 1.126 -8.736 -0.876 1.00 0.00 C ATOM 0 HA PRO A 29 3.600 -6.815 -0.298 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.885 -5.910 -1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.398 -5.953 -2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.519 -7.753 -2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.204 -8.235 -2.692 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.083 -8.686 -0.563 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.343 -9.781 -1.098 1.00 0.00 H new ATOM 430 N HIS A 30 3.029 -4.821 1.013 1.00 0.00 N ATOM 431 CA HIS A 30 2.754 -3.748 1.956 1.00 0.00 C ATOM 432 C HIS A 30 2.992 -2.395 1.300 1.00 0.00 C ATOM 433 O HIS A 30 3.965 -2.208 0.571 1.00 0.00 O ATOM 434 CB HIS A 30 3.614 -3.883 3.215 1.00 0.00 C ATOM 435 CG HIS A 30 3.269 -5.165 3.920 1.00 0.00 C ATOM 436 ND1 HIS A 30 2.305 -5.462 4.850 1.00 0.00 N flip ATOM 437 CD2 HIS A 30 3.954 -6.348 3.691 1.00 0.00 C flip ATOM 438 CE1 HIS A 30 2.387 -6.807 5.197 1.00 0.00 C flip ATOM 439 NE2 HIS A 30 3.397 -7.295 4.470 1.00 0.00 N flip ATOM 0 H HIS A 30 3.927 -4.753 0.534 1.00 0.00 H new ATOM 0 HA HIS A 30 1.707 -3.821 2.252 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.671 -3.874 2.949 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.445 -3.034 3.877 1.00 0.00 H new ATOM 0 HD1 HIS A 30 1.630 -4.798 5.229 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.783 -6.485 3.012 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.768 -7.342 5.902 1.00 0.00 H new ATOM 447 N CYS A 31 2.088 -1.457 1.566 1.00 0.00 N ATOM 448 CA CYS A 31 2.199 -0.121 0.992 1.00 0.00 C ATOM 449 C CYS A 31 3.581 0.454 1.260 1.00 0.00 C ATOM 450 O CYS A 31 4.039 0.471 2.400 1.00 0.00 O ATOM 451 CB CYS A 31 1.145 0.797 1.615 1.00 0.00 C ATOM 452 SG CYS A 31 -0.493 0.410 0.951 1.00 0.00 S ATOM 0 H CYS A 31 1.278 -1.595 2.170 1.00 0.00 H new ATOM 0 HA CYS A 31 2.040 -0.189 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.143 0.678 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.392 1.838 1.409 1.00 0.00 H new ATOM 457 N LYS A 32 4.241 0.917 0.206 1.00 0.00 N ATOM 458 CA LYS A 32 5.579 1.481 0.353 1.00 0.00 C ATOM 459 C LYS A 32 5.736 2.742 -0.490 1.00 0.00 C ATOM 460 O LYS A 32 5.435 2.739 -1.680 1.00 0.00 O ATOM 461 CB LYS A 32 6.609 0.436 -0.071 1.00 0.00 C ATOM 462 CG LYS A 32 8.032 1.014 -0.019 1.00 0.00 C ATOM 463 CD LYS A 32 8.356 1.487 1.404 1.00 0.00 C ATOM 464 CE LYS A 32 9.874 1.557 1.584 1.00 0.00 C ATOM 465 NZ LYS A 32 10.454 0.188 1.467 1.00 0.00 N ATOM 0 H LYS A 32 3.879 0.914 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 32 5.735 1.754 1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.541 -0.433 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.389 0.092 -1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.752 0.258 -0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.121 1.847 -0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.912 2.466 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.924 0.803 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.310 2.213 0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.116 1.984 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.282 0.107 2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.741 -0.516 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.744 0.017 0.483 1.00 0.00 H new ATOM 479 N LYS A 33 6.219 3.810 0.139 1.00 0.00 N ATOM 480 CA LYS A 33 6.420 5.070 -0.565 1.00 0.00 C ATOM 481 C LYS A 33 7.564 4.966 -1.571 1.00 0.00 C ATOM 482 O LYS A 33 8.640 4.459 -1.255 1.00 0.00 O ATOM 483 CB LYS A 33 6.710 6.192 0.435 1.00 0.00 C ATOM 484 CG LYS A 33 6.867 7.518 -0.316 1.00 0.00 C ATOM 485 CD LYS A 33 7.002 8.665 0.687 1.00 0.00 C ATOM 486 CE LYS A 33 5.628 9.291 0.937 1.00 0.00 C ATOM 487 NZ LYS A 33 5.761 10.398 1.926 1.00 0.00 N ATOM 0 H LYS A 33 6.476 3.828 1.126 1.00 0.00 H new ATOM 0 HA LYS A 33 5.505 5.298 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.899 6.266 1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.618 5.969 0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.745 7.480 -0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.005 7.686 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.421 8.296 1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.692 9.417 0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.214 9.671 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.935 8.537 1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.828 10.825 2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.139 10.022 2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.409 11.121 1.553 1.00 0.00 H new