USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 11 SER OG : rot 39:sc= 0.995 USER MOD Single : A 13 MET CE :methyl 180:sc= -0.0657 (180deg=-0.0657) USER MOD Single : A 16 SER OG : rot -65:sc= 1.1 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 1.26 (180deg=1.11) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.113 2.966 2.977 1.00 0.00 N ATOM 27 CA GLU A 3 5.733 3.392 1.631 1.00 0.00 C ATOM 28 C GLU A 3 4.881 2.287 0.948 1.00 0.00 C ATOM 29 O GLU A 3 4.603 1.234 1.542 1.00 0.00 O ATOM 30 CB GLU A 3 7.029 3.698 0.847 1.00 0.00 C ATOM 31 CG GLU A 3 6.862 4.812 -0.198 1.00 0.00 C ATOM 32 CD GLU A 3 8.120 5.010 -1.061 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.824 4.029 -1.398 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.424 6.163 -1.438 1.00 0.00 O ATOM 0 HA GLU A 3 5.118 4.291 1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.811 3.984 1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.366 2.789 0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.017 4.575 -0.844 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.623 5.747 0.309 1.00 0.00 H new ATOM 41 N CYS A 4 4.443 2.514 -0.295 1.00 0.00 N ATOM 42 CA CYS A 4 4.599 1.543 -1.382 1.00 0.00 C ATOM 43 C CYS A 4 6.016 1.721 -1.933 1.00 0.00 C ATOM 44 O CYS A 4 6.290 2.736 -2.569 1.00 0.00 O ATOM 45 CB CYS A 4 3.549 1.756 -2.492 1.00 0.00 C ATOM 46 SG CYS A 4 2.348 0.411 -2.655 1.00 0.00 S ATOM 0 H CYS A 4 3.972 3.374 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 4 4.446 0.530 -1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.012 2.684 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.065 1.883 -3.444 1.00 0.00 H new ATOM 51 N VAL A 5 6.911 0.771 -1.656 1.00 0.00 N ATOM 52 CA VAL A 5 8.357 0.825 -1.913 1.00 0.00 C ATOM 53 C VAL A 5 8.626 1.126 -3.388 1.00 0.00 C ATOM 54 O VAL A 5 8.454 0.253 -4.240 1.00 0.00 O ATOM 55 CB VAL A 5 9.039 -0.487 -1.469 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.562 -0.403 -1.654 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.763 -0.793 0.012 1.00 0.00 C ATOM 0 H VAL A 5 6.633 -0.109 -1.221 1.00 0.00 H new ATOM 0 HA VAL A 5 8.787 1.635 -1.324 1.00 0.00 H new ATOM 0 HB VAL A 5 8.624 -1.279 -2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.020 -1.339 -1.334 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.792 -0.227 -2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.957 0.417 -1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.258 -1.723 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.146 0.020 0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.689 -0.893 0.169 1.00 0.00 H new ATOM 67 N ARG A 6 8.975 2.381 -3.709 1.00 0.00 N ATOM 68 CA ARG A 6 9.072 2.899 -5.094 1.00 0.00 C ATOM 69 C ARG A 6 7.821 2.561 -5.938 1.00 0.00 C ATOM 70 O ARG A 6 7.913 2.312 -7.140 1.00 0.00 O ATOM 71 CB ARG A 6 10.389 2.435 -5.766 1.00 0.00 C ATOM 72 CG ARG A 6 11.705 2.734 -5.016 1.00 0.00 C ATOM 73 CD ARG A 6 12.308 4.143 -5.212 1.00 0.00 C ATOM 74 NE ARG A 6 11.403 5.264 -4.877 1.00 0.00 N ATOM 75 CZ ARG A 6 10.778 5.489 -3.728 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.013 4.776 -2.658 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.848 6.405 -3.652 1.00 0.00 N ATOM 0 H ARG A 6 9.203 3.082 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 6 9.103 3.987 -5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.327 1.358 -5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.448 2.899 -6.751 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.532 2.583 -3.951 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.448 1.999 -5.326 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.206 4.226 -4.600 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.620 4.246 -6.251 1.00 0.00 H new ATOM 0 HE ARG A 6 11.240 5.946 -5.618 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.695 4.019 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.514 4.977 -1.791 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.600 6.950 -4.478 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.370 6.575 -2.767 1.00 0.00 H new ATOM 91 N GLY A 7 6.651 2.521 -5.295 1.00 0.00 N ATOM 92 CA GLY A 7 5.345 2.192 -5.867 1.00 0.00 C ATOM 93 C GLY A 7 4.956 0.708 -5.802 1.00 0.00 C ATOM 94 O GLY A 7 3.924 0.352 -6.362 1.00 0.00 O ATOM 0 H GLY A 7 6.588 2.731 -4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.583 2.774 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.333 2.509 -6.910 1.00 0.00 H new ATOM 98 N ARG A 8 5.754 -0.164 -5.161 1.00 0.00 N ATOM 99 CA ARG A 8 5.555 -1.617 -5.123 1.00 0.00 C ATOM 100 C ARG A 8 5.407 -2.156 -3.690 1.00 0.00 C ATOM 101 O ARG A 8 5.774 -1.502 -2.719 1.00 0.00 O ATOM 102 CB ARG A 8 6.749 -2.294 -5.825 1.00 0.00 C ATOM 103 CG ARG A 8 6.816 -2.141 -7.355 1.00 0.00 C ATOM 104 CD ARG A 8 7.387 -0.804 -7.852 1.00 0.00 C ATOM 105 NE ARG A 8 7.667 -0.862 -9.298 1.00 0.00 N ATOM 106 CZ ARG A 8 8.069 0.130 -10.086 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.268 1.351 -9.653 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.285 -0.100 -11.359 1.00 0.00 N ATOM 0 H ARG A 8 6.579 0.135 -4.641 1.00 0.00 H new ATOM 0 HA ARG A 8 4.623 -1.847 -5.639 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.669 -1.892 -5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.727 -3.358 -5.588 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.424 -2.951 -7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.812 -2.263 -7.761 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.679 -0.001 -7.646 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.302 -0.569 -7.308 1.00 0.00 H new ATOM 0 HE ARG A 8 7.537 -1.769 -9.746 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.114 1.575 -8.670 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.577 2.077 -10.299 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.144 -1.036 -11.739 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.594 0.657 -11.969 1.00 0.00 H new ATOM 122 N CYS A 9 4.904 -3.388 -3.575 1.00 0.00 N ATOM 123 CA CYS A 9 4.953 -4.264 -2.402 1.00 0.00 C ATOM 124 C CYS A 9 4.707 -5.720 -2.855 1.00 0.00 C ATOM 125 O CYS A 9 4.411 -5.928 -4.035 1.00 0.00 O ATOM 126 CB CYS A 9 3.921 -3.798 -1.357 1.00 0.00 C ATOM 127 SG CYS A 9 4.660 -2.781 -0.050 1.00 0.00 S ATOM 0 H CYS A 9 4.417 -3.831 -4.355 1.00 0.00 H new ATOM 0 HA CYS A 9 5.934 -4.216 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.137 -3.228 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.445 -4.670 -0.908 1.00 0.00 H new ATOM 132 N PRO A 10 4.829 -6.729 -1.964 1.00 0.00 N ATOM 133 CA PRO A 10 4.480 -8.121 -2.258 1.00 0.00 C ATOM 134 C PRO A 10 3.123 -8.284 -2.953 1.00 0.00 C ATOM 135 O PRO A 10 2.136 -7.657 -2.565 1.00 0.00 O ATOM 136 CB PRO A 10 4.518 -8.840 -0.905 1.00 0.00 C ATOM 137 CG PRO A 10 5.593 -8.067 -0.145 1.00 0.00 C ATOM 138 CD PRO A 10 5.376 -6.629 -0.616 1.00 0.00 C ATOM 0 HA PRO A 10 5.185 -8.546 -2.972 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.554 -8.799 -0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.777 -9.893 -1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.472 -8.161 0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.594 -8.424 -0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.690 -6.100 0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.313 -6.072 -0.615 1.00 0.00 H new ATOM 146 N SER A 11 3.083 -9.141 -3.981 1.00 0.00 N ATOM 147 CA SER A 11 1.934 -9.382 -4.862 1.00 0.00 C ATOM 148 C SER A 11 0.694 -9.848 -4.086 1.00 0.00 C ATOM 149 O SER A 11 0.567 -11.031 -3.768 1.00 0.00 O ATOM 150 CB SER A 11 2.319 -10.408 -5.939 1.00 0.00 C ATOM 151 OG SER A 11 2.645 -11.635 -5.322 1.00 0.00 O ATOM 0 H SER A 11 3.890 -9.712 -4.233 1.00 0.00 H new ATOM 0 HA SER A 11 1.670 -8.437 -5.336 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.493 -10.547 -6.636 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.167 -10.043 -6.518 1.00 0.00 H new ATOM 0 HG SER A 11 2.032 -11.799 -4.575 1.00 0.00 H new ATOM 157 N GLY A 12 -0.201 -8.904 -3.777 1.00 0.00 N ATOM 158 CA GLY A 12 -1.390 -9.101 -2.946 1.00 0.00 C ATOM 159 C GLY A 12 -1.554 -8.021 -1.871 1.00 0.00 C ATOM 160 O GLY A 12 -2.672 -7.822 -1.387 1.00 0.00 O ATOM 0 H GLY A 12 -0.112 -7.945 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.275 -9.109 -3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.334 -10.078 -2.466 1.00 0.00 H new ATOM 164 N MET A 13 -0.476 -7.302 -1.525 1.00 0.00 N ATOM 165 CA MET A 13 -0.559 -5.996 -0.874 1.00 0.00 C ATOM 166 C MET A 13 -0.794 -4.907 -1.930 1.00 0.00 C ATOM 167 O MET A 13 -0.506 -5.092 -3.114 1.00 0.00 O ATOM 168 CB MET A 13 0.724 -5.692 -0.094 1.00 0.00 C ATOM 169 CG MET A 13 1.100 -6.791 0.909 1.00 0.00 C ATOM 170 SD MET A 13 2.535 -6.409 1.949 1.00 0.00 S ATOM 171 CE MET A 13 1.801 -5.221 3.103 1.00 0.00 C ATOM 0 H MET A 13 0.480 -7.616 -1.692 1.00 0.00 H new ATOM 0 HA MET A 13 -1.393 -6.012 -0.172 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.545 -5.556 -0.798 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.602 -4.749 0.439 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.243 -6.985 1.554 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.301 -7.711 0.361 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.558 -4.888 3.813 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.420 -4.363 2.549 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.982 -5.697 3.643 1.00 0.00 H new ATOM 181 N CYS A 14 -1.314 -3.766 -1.485 1.00 0.00 N ATOM 182 CA CYS A 14 -1.896 -2.725 -2.334 1.00 0.00 C ATOM 183 C CYS A 14 -1.566 -1.339 -1.771 1.00 0.00 C ATOM 184 O CYS A 14 -1.580 -1.155 -0.552 1.00 0.00 O ATOM 185 CB CYS A 14 -3.414 -2.961 -2.388 1.00 0.00 C ATOM 186 SG CYS A 14 -3.877 -4.625 -2.959 1.00 0.00 S ATOM 0 H CYS A 14 -1.344 -3.531 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.482 -2.769 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.833 -2.798 -1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.864 -2.221 -3.050 1.00 0.00 H new ATOM 191 N CYS A 15 -1.242 -0.373 -2.640 1.00 0.00 N ATOM 192 CA CYS A 15 -0.951 1.004 -2.246 1.00 0.00 C ATOM 193 C CYS A 15 -2.217 1.747 -1.781 1.00 0.00 C ATOM 194 O CYS A 15 -3.325 1.434 -2.209 1.00 0.00 O ATOM 195 CB CYS A 15 -0.303 1.741 -3.429 1.00 0.00 C ATOM 196 SG CYS A 15 1.122 0.918 -4.201 1.00 0.00 S ATOM 0 H CYS A 15 -1.175 -0.531 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.263 0.981 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.064 1.898 -4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.014 2.726 -3.087 1.00 0.00 H new ATOM 201 N SER A 16 -2.036 2.775 -0.949 1.00 0.00 N ATOM 202 CA SER A 16 -3.107 3.629 -0.426 1.00 0.00 C ATOM 203 C SER A 16 -2.858 5.120 -0.660 1.00 0.00 C ATOM 204 O SER A 16 -1.733 5.549 -0.924 1.00 0.00 O ATOM 205 CB SER A 16 -3.303 3.367 1.069 1.00 0.00 C ATOM 206 OG SER A 16 -2.135 3.721 1.787 1.00 0.00 O ATOM 0 H SER A 16 -1.113 3.045 -0.610 1.00 0.00 H new ATOM 0 HA SER A 16 -4.010 3.368 -0.978 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.153 3.942 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.534 2.315 1.234 1.00 0.00 H new ATOM 0 HG SER A 16 -1.396 3.137 1.518 1.00 0.00 H new ATOM 212 N GLN A 17 -3.911 5.927 -0.467 1.00 0.00 N ATOM 213 CA GLN A 17 -3.870 7.396 -0.532 1.00 0.00 C ATOM 214 C GLN A 17 -2.875 8.041 0.452 1.00 0.00 C ATOM 215 O GLN A 17 -2.472 9.185 0.261 1.00 0.00 O ATOM 216 CB GLN A 17 -5.291 7.944 -0.315 1.00 0.00 C ATOM 217 CG GLN A 17 -5.830 7.718 1.110 1.00 0.00 C ATOM 218 CD GLN A 17 -7.318 8.037 1.199 1.00 0.00 C ATOM 219 OE1 GLN A 17 -7.765 9.134 0.910 1.00 0.00 O ATOM 220 NE2 GLN A 17 -8.139 7.084 1.593 1.00 0.00 N ATOM 0 H GLN A 17 -4.841 5.566 -0.255 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.502 7.665 -1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.296 9.012 -0.531 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.966 7.472 -1.029 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.660 6.682 1.405 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.280 8.344 1.812 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.773 6.164 1.836 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.141 7.267 1.654 1.00 0.00 H new ATOM 255 N GLY A 19 0.163 6.986 0.673 1.00 0.00 N ATOM 256 CA GLY A 19 1.448 6.619 0.077 1.00 0.00 C ATOM 257 C GLY A 19 2.002 5.290 0.598 1.00 0.00 C ATOM 258 O GLY A 19 3.159 4.971 0.339 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.334 6.557 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.172 7.409 0.277 1.00 0.00 H new ATOM 262 N TYR A 20 1.199 4.525 1.352 1.00 0.00 N ATOM 263 CA TYR A 20 1.608 3.318 2.074 1.00 0.00 C ATOM 264 C TYR A 20 0.962 2.087 1.443 1.00 0.00 C ATOM 265 O TYR A 20 -0.240 2.111 1.168 1.00 0.00 O ATOM 266 CB TYR A 20 1.176 3.412 3.551 1.00 0.00 C ATOM 267 CG TYR A 20 2.158 4.055 4.514 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.931 5.173 4.139 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.278 3.534 5.821 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.842 5.743 5.044 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.187 4.103 6.732 1.00 0.00 C ATOM 272 CZ TYR A 20 3.982 5.201 6.337 1.00 0.00 C ATOM 273 OH TYR A 20 4.885 5.725 7.208 1.00 0.00 O ATOM 0 H TYR A 20 0.210 4.741 1.478 1.00 0.00 H new ATOM 0 HA TYR A 20 2.693 3.231 2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.241 3.971 3.596 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.962 2.404 3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.822 5.594 3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.669 2.695 6.123 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.435 6.596 4.749 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.276 3.701 7.730 1.00 0.00 H new ATOM 0 HH TYR A 20 4.848 5.231 8.054 1.00 0.00 H new ATOM 283 N CYS A 21 1.723 1.000 1.277 1.00 0.00 N ATOM 284 CA CYS A 21 1.149 -0.306 0.959 1.00 0.00 C ATOM 285 C CYS A 21 0.578 -1.019 2.193 1.00 0.00 C ATOM 286 O CYS A 21 1.092 -0.855 3.302 1.00 0.00 O ATOM 287 CB CYS A 21 2.180 -1.179 0.238 1.00 0.00 C ATOM 288 SG CYS A 21 3.119 -2.383 1.201 1.00 0.00 S ATOM 0 H CYS A 21 2.740 1.002 1.358 1.00 0.00 H new ATOM 0 HA CYS A 21 0.306 -0.135 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.660 -1.721 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.894 -0.514 -0.248 1.00 0.00 H new ATOM 293 N GLY A 22 -0.430 -1.866 1.975 1.00 0.00 N ATOM 294 CA GLY A 22 -1.076 -2.682 3.004 1.00 0.00 C ATOM 295 C GLY A 22 -2.141 -3.611 2.415 1.00 0.00 C ATOM 296 O GLY A 22 -2.148 -3.865 1.209 1.00 0.00 O ATOM 0 H GLY A 22 -0.832 -2.007 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.323 -3.276 3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.535 -2.031 3.748 1.00 0.00 H new ATOM 300 N LYS A 23 -3.034 -4.122 3.272 1.00 0.00 N ATOM 301 CA LYS A 23 -4.224 -4.908 2.909 1.00 0.00 C ATOM 302 C LYS A 23 -5.430 -4.486 3.753 1.00 0.00 C ATOM 303 O LYS A 23 -5.271 -3.831 4.782 1.00 0.00 O ATOM 304 CB LYS A 23 -3.943 -6.412 3.073 1.00 0.00 C ATOM 305 CG LYS A 23 -2.976 -6.918 1.995 1.00 0.00 C ATOM 306 CD LYS A 23 -2.980 -8.445 1.830 1.00 0.00 C ATOM 307 CE LYS A 23 -4.313 -9.043 1.342 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.882 -8.315 0.183 1.00 0.00 N ATOM 0 H LYS A 23 -2.945 -3.995 4.280 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.460 -4.714 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.521 -6.600 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.879 -6.968 3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.235 -6.458 1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.966 -6.591 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.195 -8.721 1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.724 -8.900 2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.159 -10.087 1.069 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.032 -9.031 2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.589 -8.914 -0.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.335 -7.438 0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.122 -8.082 -0.487 1.00 0.00 H new ATOM 322 N GLY A 24 -6.632 -4.869 3.317 1.00 0.00 N ATOM 323 CA GLY A 24 -7.889 -4.490 3.967 1.00 0.00 C ATOM 324 C GLY A 24 -8.450 -3.148 3.467 1.00 0.00 C ATOM 325 O GLY A 24 -7.897 -2.556 2.531 1.00 0.00 O ATOM 0 H GLY A 24 -6.762 -5.457 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.629 -5.272 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.730 -4.431 5.044 1.00 0.00 H new ATOM 329 N PRO A 25 -9.558 -2.652 4.057 1.00 0.00 N ATOM 330 CA PRO A 25 -10.322 -1.491 3.582 1.00 0.00 C ATOM 331 C PRO A 25 -9.521 -0.230 3.242 1.00 0.00 C ATOM 332 O PRO A 25 -9.841 0.452 2.273 1.00 0.00 O ATOM 333 CB PRO A 25 -11.362 -1.218 4.673 1.00 0.00 C ATOM 334 CG PRO A 25 -11.636 -2.613 5.228 1.00 0.00 C ATOM 335 CD PRO A 25 -10.264 -3.281 5.167 1.00 0.00 C ATOM 0 HA PRO A 25 -10.755 -1.742 2.614 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.978 -0.545 5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.264 -0.759 4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.021 -2.574 6.247 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.373 -3.148 4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.721 -3.143 6.102 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.360 -4.355 5.009 1.00 0.00 H new ATOM 343 N LYS A 26 -8.458 0.065 4.000 1.00 0.00 N ATOM 344 CA LYS A 26 -7.577 1.220 3.786 1.00 0.00 C ATOM 345 C LYS A 26 -6.642 1.094 2.566 1.00 0.00 C ATOM 346 O LYS A 26 -5.996 2.079 2.218 1.00 0.00 O ATOM 347 CB LYS A 26 -6.762 1.468 5.067 1.00 0.00 C ATOM 348 CG LYS A 26 -7.621 2.019 6.218 1.00 0.00 C ATOM 349 CD LYS A 26 -6.795 2.306 7.487 1.00 0.00 C ATOM 350 CE LYS A 26 -5.773 3.446 7.345 1.00 0.00 C ATOM 351 NZ LYS A 26 -6.418 4.772 7.179 1.00 0.00 N ATOM 0 H LYS A 26 -8.180 -0.506 4.798 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.221 2.070 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.295 0.535 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.957 2.171 4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.112 2.936 5.893 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.408 1.303 6.455 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.478 2.548 8.301 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.267 1.397 7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.131 3.466 8.226 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.130 3.248 6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.686 5.505 7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.010 4.765 6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.011 4.976 8.009 1.00 0.00 H new ATOM 365 N TYR A 27 -6.554 -0.083 1.935 1.00 0.00 N ATOM 366 CA TYR A 27 -5.527 -0.398 0.932 1.00 0.00 C ATOM 367 C TYR A 27 -6.060 -1.179 -0.276 1.00 0.00 C ATOM 368 O TYR A 27 -5.732 -0.839 -1.407 1.00 0.00 O ATOM 369 CB TYR A 27 -4.417 -1.214 1.606 1.00 0.00 C ATOM 370 CG TYR A 27 -3.743 -0.551 2.794 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.647 0.305 2.590 1.00 0.00 C ATOM 372 CD2 TYR A 27 -4.186 -0.819 4.103 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.999 0.897 3.691 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.530 -0.244 5.210 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.433 0.620 5.003 1.00 0.00 C ATOM 376 OH TYR A 27 -1.782 1.177 6.060 1.00 0.00 O ATOM 0 H TYR A 27 -7.201 -0.853 2.108 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.156 0.552 0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.838 -2.164 1.934 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.656 -1.443 0.860 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.301 0.509 1.587 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.034 -1.469 4.260 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.166 1.566 3.530 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.865 -0.464 6.213 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.206 0.887 6.895 1.00 0.00 H new ATOM 386 N CYS A 28 -6.836 -2.247 -0.047 1.00 0.00 N ATOM 387 CA CYS A 28 -7.310 -3.154 -1.099 1.00 0.00 C ATOM 388 C CYS A 28 -8.727 -3.716 -0.880 1.00 0.00 C ATOM 389 O CYS A 28 -9.139 -4.634 -1.587 1.00 0.00 O ATOM 390 CB CYS A 28 -6.314 -4.308 -1.263 1.00 0.00 C ATOM 391 SG CYS A 28 -5.895 -4.563 -3.002 1.00 0.00 S ATOM 0 H CYS A 28 -7.156 -2.508 0.886 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.373 -2.552 -2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.408 -4.094 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.741 -5.222 -0.851 1.00 0.00 H new