USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 189 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 3 SER OG : rot -174:sc= 0.693 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0156 X(o=-0.016,f=-0.16) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 25 GLN : amide:sc= -0.792 K(o=-0.79,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ -130:sc=-0.00391 (180deg=-0.802) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.500 6.722 2.014 1.00 0.00 N ATOM 14 CA CYS A 2 10.816 6.247 1.474 1.00 0.00 C ATOM 15 C CYS A 2 10.610 5.296 0.275 1.00 0.00 C ATOM 16 O CYS A 2 9.496 5.079 -0.165 1.00 0.00 O ATOM 17 CB CYS A 2 11.553 5.521 2.612 1.00 0.00 C ATOM 18 SG CYS A 2 10.593 4.313 3.559 1.00 0.00 S ATOM 0 HA CYS A 2 11.401 7.095 1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.418 5.011 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.934 6.272 3.304 1.00 0.00 H new ATOM 23 N SER A 3 11.702 4.760 -0.210 1.00 0.00 N ATOM 24 CA SER A 3 11.666 3.816 -1.373 1.00 0.00 C ATOM 25 C SER A 3 11.891 2.387 -0.869 1.00 0.00 C ATOM 26 O SER A 3 12.574 2.200 0.116 1.00 0.00 O ATOM 27 CB SER A 3 12.771 4.189 -2.359 1.00 0.00 C ATOM 28 OG SER A 3 12.213 5.230 -3.144 1.00 0.00 O ATOM 0 H SER A 3 12.636 4.940 0.158 1.00 0.00 H new ATOM 0 HA SER A 3 10.698 3.879 -1.870 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.670 4.522 -1.840 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.056 3.337 -2.976 1.00 0.00 H new ATOM 0 HG SER A 3 12.835 5.466 -3.864 1.00 0.00 H new ATOM 34 N GLY A 4 11.316 1.433 -1.557 1.00 0.00 N ATOM 35 CA GLY A 4 11.458 -0.006 -1.167 1.00 0.00 C ATOM 36 C GLY A 4 12.442 -0.703 -2.113 1.00 0.00 C ATOM 37 O GLY A 4 12.906 -0.105 -3.065 1.00 0.00 O ATOM 0 H GLY A 4 10.744 1.592 -2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.812 -0.081 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.488 -0.501 -1.207 1.00 0.00 H new ATOM 41 N ARG A 5 12.735 -1.950 -1.834 1.00 0.00 N ATOM 42 CA ARG A 5 13.688 -2.708 -2.706 1.00 0.00 C ATOM 43 C ARG A 5 13.088 -2.814 -4.114 1.00 0.00 C ATOM 44 O ARG A 5 12.152 -3.553 -4.354 1.00 0.00 O ATOM 45 CB ARG A 5 13.922 -4.126 -2.100 1.00 0.00 C ATOM 46 CG ARG A 5 15.410 -4.287 -1.684 1.00 0.00 C ATOM 47 CD ARG A 5 16.119 -5.368 -2.534 1.00 0.00 C ATOM 48 NE ARG A 5 15.703 -6.724 -2.068 1.00 0.00 N ATOM 49 CZ ARG A 5 16.068 -7.772 -2.754 1.00 0.00 C ATOM 50 NH1 ARG A 5 17.284 -8.224 -2.619 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.202 -8.331 -3.553 1.00 0.00 N ATOM 0 H ARG A 5 12.358 -2.474 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 5 14.646 -2.192 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.276 -4.272 -1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.655 -4.891 -2.829 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.927 -3.334 -1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.468 -4.555 -0.629 1.00 0.00 H new ATOM 0 HD2 ARG A 5 15.866 -5.241 -3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 5 17.200 -5.259 -2.450 1.00 0.00 H new ATOM 0 HE ARG A 5 15.140 -6.830 -1.224 1.00 0.00 H new ATOM 0 HH11 ARG A 5 17.933 -7.759 -1.984 1.00 0.00 H new ATOM 0 HH12 ARG A 5 17.586 -9.042 -3.148 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.260 -7.948 -3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.467 -9.151 -4.098 1.00 0.00 H new ATOM 65 N GLY A 6 13.673 -2.043 -4.993 1.00 0.00 N ATOM 66 CA GLY A 6 13.232 -1.999 -6.423 1.00 0.00 C ATOM 67 C GLY A 6 12.978 -0.563 -6.907 1.00 0.00 C ATOM 68 O GLY A 6 12.815 -0.342 -8.092 1.00 0.00 O ATOM 0 H GLY A 6 14.456 -1.427 -4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.993 -2.463 -7.051 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.321 -2.586 -6.539 1.00 0.00 H new ATOM 72 N SER A 7 12.949 0.366 -5.982 1.00 0.00 N ATOM 73 CA SER A 7 12.713 1.807 -6.315 1.00 0.00 C ATOM 74 C SER A 7 14.015 2.568 -6.063 1.00 0.00 C ATOM 75 O SER A 7 14.703 2.283 -5.106 1.00 0.00 O ATOM 76 CB SER A 7 11.596 2.354 -5.413 1.00 0.00 C ATOM 77 OG SER A 7 10.424 1.704 -5.883 1.00 0.00 O ATOM 0 H SER A 7 13.082 0.181 -4.988 1.00 0.00 H new ATOM 0 HA SER A 7 12.412 1.923 -7.356 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.784 2.128 -4.363 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.511 3.438 -5.495 1.00 0.00 H new ATOM 0 HG SER A 7 9.653 1.998 -5.355 1.00 0.00 H new ATOM 83 N ARG A 8 14.321 3.510 -6.921 1.00 0.00 N ATOM 84 CA ARG A 8 15.573 4.314 -6.771 1.00 0.00 C ATOM 85 C ARG A 8 15.429 5.356 -5.655 1.00 0.00 C ATOM 86 O ARG A 8 14.459 5.356 -4.923 1.00 0.00 O ATOM 87 CB ARG A 8 15.874 5.012 -8.113 1.00 0.00 C ATOM 88 CG ARG A 8 14.874 6.157 -8.369 1.00 0.00 C ATOM 89 CD ARG A 8 14.827 6.487 -9.881 1.00 0.00 C ATOM 90 NE ARG A 8 15.764 7.617 -10.167 1.00 0.00 N ATOM 91 CZ ARG A 8 17.056 7.454 -10.038 1.00 0.00 C ATOM 92 NH1 ARG A 8 17.730 6.929 -11.024 1.00 0.00 N ATOM 93 NH2 ARG A 8 17.622 7.826 -8.925 1.00 0.00 N ATOM 0 H ARG A 8 13.749 3.759 -7.728 1.00 0.00 H new ATOM 0 HA ARG A 8 16.394 3.651 -6.500 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.890 5.406 -8.104 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.820 4.287 -8.925 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.882 5.870 -8.019 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.168 7.041 -7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.106 5.610 -10.466 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.813 6.757 -10.175 1.00 0.00 H new ATOM 0 HE ARG A 8 15.394 8.520 -10.464 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.249 6.652 -11.880 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.738 6.795 -10.939 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.059 8.234 -8.178 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.628 7.709 -8.800 1.00 0.00 H new ATOM 107 N CYS A 9 16.412 6.216 -5.578 1.00 0.00 N ATOM 108 CA CYS A 9 16.418 7.287 -4.547 1.00 0.00 C ATOM 109 C CYS A 9 16.659 8.694 -5.150 1.00 0.00 C ATOM 110 O CYS A 9 17.394 8.828 -6.110 1.00 0.00 O ATOM 111 CB CYS A 9 17.513 6.992 -3.509 1.00 0.00 C ATOM 112 SG CYS A 9 19.222 7.428 -3.919 1.00 0.00 S ATOM 0 H CYS A 9 17.222 6.218 -6.198 1.00 0.00 H new ATOM 0 HA CYS A 9 15.432 7.292 -4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.248 7.513 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.485 5.925 -3.290 1.00 0.00 H new ATOM 147 N GLN A 12 14.403 8.703 -0.531 1.00 0.00 N ATOM 148 CA GLN A 12 15.527 7.980 0.145 1.00 0.00 C ATOM 149 C GLN A 12 15.064 6.584 0.562 1.00 0.00 C ATOM 150 O GLN A 12 14.029 6.450 1.185 1.00 0.00 O ATOM 151 CB GLN A 12 15.965 8.796 1.371 1.00 0.00 C ATOM 152 CG GLN A 12 16.705 10.086 0.905 1.00 0.00 C ATOM 153 CD GLN A 12 15.811 11.324 1.109 1.00 0.00 C ATOM 154 OE1 GLN A 12 15.266 11.540 2.175 1.00 0.00 O ATOM 155 NE2 GLN A 12 15.626 12.167 0.129 1.00 0.00 N ATOM 0 HA GLN A 12 16.371 7.869 -0.536 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.096 9.061 1.973 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.620 8.197 2.003 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.632 10.203 1.466 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.978 9.996 -0.147 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.073 12.006 -0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 12 15.034 12.987 0.266 1.00 0.00 H new ATOM 164 N CYS A 13 15.835 5.589 0.200 1.00 0.00 N ATOM 165 CA CYS A 13 15.458 4.190 0.559 1.00 0.00 C ATOM 166 C CYS A 13 15.177 4.041 2.056 1.00 0.00 C ATOM 167 O CYS A 13 15.856 4.610 2.889 1.00 0.00 O ATOM 168 CB CYS A 13 16.586 3.252 0.141 1.00 0.00 C ATOM 169 SG CYS A 13 17.546 3.678 -1.332 1.00 0.00 S ATOM 0 H CYS A 13 16.704 5.685 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 13 14.539 3.934 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.279 3.170 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.156 2.263 -0.016 1.00 0.00 H new ATOM 174 N CYS A 14 14.161 3.264 2.318 1.00 0.00 N ATOM 175 CA CYS A 14 13.702 2.978 3.706 1.00 0.00 C ATOM 176 C CYS A 14 14.796 2.385 4.601 1.00 0.00 C ATOM 177 O CYS A 14 15.886 2.086 4.153 1.00 0.00 O ATOM 178 CB CYS A 14 12.514 2.011 3.618 1.00 0.00 C ATOM 179 SG CYS A 14 11.073 2.562 2.674 1.00 0.00 S ATOM 0 H CYS A 14 13.610 2.798 1.597 1.00 0.00 H new ATOM 0 HA CYS A 14 13.419 3.923 4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.869 1.078 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.187 1.783 4.633 1.00 0.00 H new ATOM 184 N MET A 15 14.448 2.238 5.856 1.00 0.00 N ATOM 185 CA MET A 15 15.391 1.674 6.861 1.00 0.00 C ATOM 186 C MET A 15 15.865 0.283 6.424 1.00 0.00 C ATOM 187 O MET A 15 15.066 -0.580 6.115 1.00 0.00 O ATOM 188 CB MET A 15 14.670 1.593 8.224 1.00 0.00 C ATOM 189 CG MET A 15 15.673 1.251 9.352 1.00 0.00 C ATOM 190 SD MET A 15 15.734 2.373 10.771 1.00 0.00 S ATOM 191 CE MET A 15 16.874 3.597 10.074 1.00 0.00 C ATOM 0 H MET A 15 13.533 2.491 6.229 1.00 0.00 H new ATOM 0 HA MET A 15 16.267 2.317 6.946 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.182 2.543 8.440 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.888 0.835 8.183 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.439 0.252 9.721 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.670 1.204 8.915 1.00 0.00 H new ATOM 0 HE1 MET A 15 17.048 4.389 10.803 1.00 0.00 H new ATOM 0 HE2 MET A 15 17.821 3.115 9.830 1.00 0.00 H new ATOM 0 HE3 MET A 15 16.441 4.024 9.170 1.00 0.00 H new ATOM 201 N GLY A 16 17.163 0.129 6.413 1.00 0.00 N ATOM 202 CA GLY A 16 17.795 -1.154 6.015 1.00 0.00 C ATOM 203 C GLY A 16 18.269 -1.093 4.563 1.00 0.00 C ATOM 204 O GLY A 16 19.205 -1.778 4.201 1.00 0.00 O ATOM 0 H GLY A 16 17.825 0.861 6.671 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.639 -1.368 6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.082 -1.970 6.137 1.00 0.00 H new ATOM 208 N LEU A 17 17.617 -0.279 3.767 1.00 0.00 N ATOM 209 CA LEU A 17 18.004 -0.149 2.336 1.00 0.00 C ATOM 210 C LEU A 17 19.066 0.938 2.114 1.00 0.00 C ATOM 211 O LEU A 17 19.306 1.787 2.950 1.00 0.00 O ATOM 212 CB LEU A 17 16.793 0.233 1.454 1.00 0.00 C ATOM 213 CG LEU A 17 15.625 -0.787 1.419 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.668 -0.397 0.281 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.084 -2.238 1.185 1.00 0.00 C ATOM 0 H LEU A 17 16.829 0.302 4.054 1.00 0.00 H new ATOM 0 HA LEU A 17 18.400 -1.126 2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.403 1.189 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.146 0.385 0.434 1.00 0.00 H new ATOM 0 HG LEU A 17 15.143 -0.752 2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.840 -1.105 0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.280 0.606 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.204 -0.415 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.216 -2.897 1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.605 -2.305 0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.757 -2.541 1.987 1.00 0.00 H new ATOM 227 N ARG A 18 19.653 0.838 0.951 1.00 0.00 N ATOM 228 CA ARG A 18 20.715 1.761 0.469 1.00 0.00 C ATOM 229 C ARG A 18 20.487 1.947 -1.032 1.00 0.00 C ATOM 230 O ARG A 18 20.001 1.053 -1.696 1.00 0.00 O ATOM 231 CB ARG A 18 22.094 1.147 0.697 1.00 0.00 C ATOM 232 CG ARG A 18 22.029 -0.391 0.571 1.00 0.00 C ATOM 233 CD ARG A 18 23.396 -0.960 0.181 1.00 0.00 C ATOM 234 NE ARG A 18 23.700 -0.501 -1.205 1.00 0.00 N ATOM 235 CZ ARG A 18 24.769 -0.933 -1.817 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.943 -0.605 -1.350 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.630 -1.681 -2.876 1.00 0.00 N ATOM 0 H ARG A 18 19.421 0.107 0.279 1.00 0.00 H new ATOM 0 HA ARG A 18 20.673 2.710 1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.801 1.548 -0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.462 1.422 1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.705 -0.825 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.287 -0.669 -0.178 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.164 -0.618 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.385 -2.049 0.229 1.00 0.00 H new ATOM 0 HE ARG A 18 23.072 0.151 -1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.015 -0.019 -0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.788 -0.935 -1.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.697 -1.919 -3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.454 -2.028 -3.367 1.00 0.00 H new ATOM 251 N CYS A 19 20.858 3.104 -1.501 1.00 0.00 N ATOM 252 CA CYS A 19 20.697 3.451 -2.950 1.00 0.00 C ATOM 253 C CYS A 19 21.724 2.767 -3.876 1.00 0.00 C ATOM 254 O CYS A 19 22.874 3.163 -3.925 1.00 0.00 O ATOM 255 CB CYS A 19 20.813 4.983 -3.104 1.00 0.00 C ATOM 256 SG CYS A 19 20.090 5.730 -4.586 1.00 0.00 S ATOM 0 H CYS A 19 21.275 3.842 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 19 19.718 3.085 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.348 5.445 -2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.871 5.245 -3.077 1.00 0.00 H new ATOM 261 N GLY A 20 21.283 1.752 -4.581 1.00 0.00 N ATOM 262 CA GLY A 20 22.193 1.022 -5.518 1.00 0.00 C ATOM 263 C GLY A 20 22.270 1.790 -6.835 1.00 0.00 C ATOM 264 O GLY A 20 21.253 2.003 -7.465 1.00 0.00 O ATOM 0 H GLY A 20 20.327 1.397 -4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.186 0.926 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.822 0.012 -5.692 1.00 0.00 H new ATOM 268 N ARG A 21 23.466 2.173 -7.202 1.00 0.00 N ATOM 269 CA ARG A 21 23.693 2.931 -8.467 1.00 0.00 C ATOM 270 C ARG A 21 23.179 2.180 -9.712 1.00 0.00 C ATOM 271 O ARG A 21 23.039 0.971 -9.700 1.00 0.00 O ATOM 272 CB ARG A 21 25.221 3.221 -8.579 1.00 0.00 C ATOM 273 CG ARG A 21 26.042 2.015 -9.118 1.00 0.00 C ATOM 274 CD ARG A 21 25.995 0.828 -8.133 1.00 0.00 C ATOM 275 NE ARG A 21 26.861 -0.260 -8.672 1.00 0.00 N ATOM 276 CZ ARG A 21 26.350 -1.159 -9.471 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.789 -2.216 -8.951 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.419 -0.969 -10.759 1.00 0.00 N ATOM 0 H ARG A 21 24.313 1.987 -6.665 1.00 0.00 H new ATOM 0 HA ARG A 21 23.125 3.861 -8.431 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.373 4.077 -9.236 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.603 3.501 -7.597 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.647 1.705 -10.085 1.00 0.00 H new ATOM 0 HG3 ARG A 21 27.077 2.318 -9.279 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.343 1.138 -7.148 1.00 0.00 H new ATOM 0 HD3 ARG A 21 24.971 0.474 -8.013 1.00 0.00 H new ATOM 0 HE ARG A 21 27.848 -0.302 -8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 21 25.755 -2.329 -7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.384 -2.929 -9.558 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.866 -0.130 -11.127 1.00 0.00 H new ATOM 0 HH22 ARG A 21 26.026 -1.660 -11.398 1.00 0.00 H new ATOM 292 N GLY A 22 22.917 2.940 -10.744 1.00 0.00 N ATOM 293 CA GLY A 22 22.411 2.371 -12.030 1.00 0.00 C ATOM 294 C GLY A 22 21.630 3.448 -12.792 1.00 0.00 C ATOM 295 O GLY A 22 21.760 4.624 -12.505 1.00 0.00 O ATOM 0 H GLY A 22 23.035 3.953 -10.749 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.244 2.014 -12.635 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.769 1.512 -11.833 1.00 0.00 H new ATOM 299 N ASN A 23 20.843 3.022 -13.749 1.00 0.00 N ATOM 300 CA ASN A 23 20.037 3.996 -14.548 1.00 0.00 C ATOM 301 C ASN A 23 18.860 3.271 -15.249 1.00 0.00 C ATOM 302 O ASN A 23 19.081 2.609 -16.245 1.00 0.00 O ATOM 303 CB ASN A 23 20.976 4.673 -15.595 1.00 0.00 C ATOM 304 CG ASN A 23 20.793 6.196 -15.528 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.992 6.813 -14.499 1.00 0.00 O ATOM 306 ND2 ASN A 23 20.415 6.836 -16.602 1.00 0.00 N ATOM 0 H ASN A 23 20.724 2.043 -14.011 1.00 0.00 H new ATOM 0 HA ASN A 23 19.613 4.758 -13.893 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.014 4.410 -15.393 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.744 4.311 -16.597 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.288 7.848 -16.575 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.247 6.324 -17.468 1.00 0.00 H new ATOM 313 N PRO A 24 17.653 3.396 -14.735 1.00 0.00 N ATOM 314 CA PRO A 24 17.329 4.072 -13.449 1.00 0.00 C ATOM 315 C PRO A 24 17.906 3.282 -12.267 1.00 0.00 C ATOM 316 O PRO A 24 17.877 2.065 -12.266 1.00 0.00 O ATOM 317 CB PRO A 24 15.805 4.160 -13.389 1.00 0.00 C ATOM 318 CG PRO A 24 15.258 3.244 -14.519 1.00 0.00 C ATOM 319 CD PRO A 24 16.450 2.850 -15.418 1.00 0.00 C ATOM 0 HA PRO A 24 17.770 5.067 -13.390 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.437 3.835 -12.416 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.471 5.188 -13.529 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.786 2.356 -14.098 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.496 3.765 -15.099 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.518 1.768 -15.529 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.343 3.267 -16.419 1.00 0.00 H new ATOM 327 N GLN A 25 18.415 4.005 -11.302 1.00 0.00 N ATOM 328 CA GLN A 25 19.012 3.376 -10.079 1.00 0.00 C ATOM 329 C GLN A 25 17.980 2.480 -9.362 1.00 0.00 C ATOM 330 O GLN A 25 16.830 2.417 -9.757 1.00 0.00 O ATOM 331 CB GLN A 25 19.491 4.502 -9.140 1.00 0.00 C ATOM 332 CG GLN A 25 20.594 5.317 -9.836 1.00 0.00 C ATOM 333 CD GLN A 25 20.757 6.697 -9.187 1.00 0.00 C ATOM 334 OE1 GLN A 25 20.575 6.880 -8.000 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.104 7.693 -9.956 1.00 0.00 N ATOM 0 H GLN A 25 18.444 5.025 -11.308 1.00 0.00 H new ATOM 0 HA GLN A 25 19.852 2.744 -10.365 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.656 5.151 -8.878 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.870 4.078 -8.210 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.538 4.774 -9.785 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.351 5.435 -10.892 1.00 0.00 H new ATOM 0 HE21 GLN A 25 21.257 7.539 -10.953 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.223 8.626 -9.560 1.00 0.00 H new ATOM 344 N LYS A 26 18.414 1.807 -8.326 1.00 0.00 N ATOM 345 CA LYS A 26 17.485 0.909 -7.567 1.00 0.00 C ATOM 346 C LYS A 26 18.011 0.604 -6.158 1.00 0.00 C ATOM 347 O LYS A 26 19.137 0.168 -6.009 1.00 0.00 O ATOM 348 CB LYS A 26 17.326 -0.404 -8.368 1.00 0.00 C ATOM 349 CG LYS A 26 16.185 -1.262 -7.814 1.00 0.00 C ATOM 350 CD LYS A 26 16.249 -2.674 -8.452 1.00 0.00 C ATOM 351 CE LYS A 26 15.667 -2.645 -9.885 1.00 0.00 C ATOM 352 NZ LYS A 26 16.758 -2.425 -10.878 1.00 0.00 N ATOM 0 H LYS A 26 19.370 1.839 -7.972 1.00 0.00 H new ATOM 0 HA LYS A 26 16.524 1.410 -7.448 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.133 -0.172 -9.415 1.00 0.00 H new ATOM 0 HB3 LYS A 26 18.258 -0.968 -8.333 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.264 -1.337 -6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.225 -0.795 -8.032 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.282 -3.021 -8.479 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.690 -3.382 -7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.156 -3.584 -10.097 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.924 -1.852 -9.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.491 -1.653 -11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.635 -2.173 -10.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.909 -3.296 -11.426 1.00 0.00 H new ATOM 366 N CYS A 27 17.191 0.846 -5.162 1.00 0.00 N ATOM 367 CA CYS A 27 17.610 0.575 -3.765 1.00 0.00 C ATOM 368 C CYS A 27 17.615 -0.933 -3.516 1.00 0.00 C ATOM 369 O CYS A 27 16.796 -1.665 -4.037 1.00 0.00 O ATOM 370 CB CYS A 27 16.641 1.211 -2.752 1.00 0.00 C ATOM 371 SG CYS A 27 16.359 2.996 -2.817 1.00 0.00 S ATOM 0 H CYS A 27 16.248 1.221 -5.265 1.00 0.00 H new ATOM 0 HA CYS A 27 18.604 1.002 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.675 0.720 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.004 0.971 -1.753 1.00 0.00 H new ATOM 376 N ILE A 28 18.563 -1.321 -2.714 1.00 0.00 N ATOM 377 CA ILE A 28 18.755 -2.744 -2.327 1.00 0.00 C ATOM 378 C ILE A 28 18.945 -2.682 -0.816 1.00 0.00 C ATOM 379 O ILE A 28 18.748 -1.638 -0.228 1.00 0.00 O ATOM 380 CB ILE A 28 20.013 -3.314 -3.002 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.242 -2.431 -2.643 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.796 -3.460 -4.531 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.406 -1.223 -3.556 1.00 0.00 C ATOM 0 H ILE A 28 19.240 -0.683 -2.294 1.00 0.00 H new ATOM 0 HA ILE A 28 17.924 -3.384 -2.625 1.00 0.00 H new ATOM 0 HB ILE A 28 20.213 -4.318 -2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.145 -2.088 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.145 -3.040 -2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.698 -3.865 -4.989 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.960 -4.134 -4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.577 -2.483 -4.962 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.282 -0.651 -3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.534 -1.559 -4.585 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.519 -0.593 -3.488 1.00 0.00 H new ATOM 395 N GLY A 29 19.334 -3.776 -0.226 1.00 0.00 N ATOM 396 CA GLY A 29 19.539 -3.794 1.246 1.00 0.00 C ATOM 397 C GLY A 29 21.022 -3.804 1.615 1.00 0.00 C ATOM 398 O GLY A 29 21.828 -4.445 0.966 1.00 0.00 O ATOM 0 H GLY A 29 19.519 -4.659 -0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.060 -2.921 1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.054 -4.673 1.669 1.00 0.00 H new ATOM 402 N ALA A 30 21.327 -3.079 2.661 1.00 0.00 N ATOM 403 CA ALA A 30 22.738 -2.992 3.152 1.00 0.00 C ATOM 404 C ALA A 30 23.044 -4.328 3.842 1.00 0.00 C ATOM 405 O ALA A 30 24.108 -4.895 3.683 1.00 0.00 O ATOM 406 CB ALA A 30 22.849 -1.829 4.147 1.00 0.00 C ATOM 0 H ALA A 30 20.653 -2.538 3.202 1.00 0.00 H new ATOM 0 HA ALA A 30 23.444 -2.812 2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.874 -1.758 4.510 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.574 -0.898 3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.177 -2.004 4.988 1.00 0.00 H new ATOM 412 N HIS A 31 22.064 -4.771 4.591 1.00 0.00 N ATOM 413 CA HIS A 31 22.160 -6.059 5.347 1.00 0.00 C ATOM 414 C HIS A 31 21.444 -7.151 4.531 1.00 0.00 C ATOM 415 O HIS A 31 20.851 -8.069 5.062 1.00 0.00 O ATOM 416 CB HIS A 31 21.491 -5.859 6.723 1.00 0.00 C ATOM 417 CG HIS A 31 22.120 -6.827 7.728 1.00 0.00 C ATOM 418 ND1 HIS A 31 23.157 -6.568 8.454 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.768 -8.119 8.084 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.436 -7.591 9.197 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.598 -8.578 8.999 1.00 0.00 N ATOM 0 H HIS A 31 21.178 -4.280 4.713 1.00 0.00 H new ATOM 0 HA HIS A 31 23.196 -6.361 5.501 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.621 -4.830 7.059 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.418 -6.037 6.650 1.00 0.00 H new ATOM 0 HD2 HIS A 31 20.935 -8.669 7.672 1.00 0.00 H new ATOM 0 HE1 HIS A 31 24.259 -7.626 9.895 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.590 -9.493 9.450 1.00 0.00 H new