USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot -167:sc= 0.384 USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.266) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 33:sc= 0.0625 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 0.353 -6.909 -4.907 1.00 0.00 N ATOM 20 CA CYS A 3 -0.314 -8.192 -4.606 1.00 0.00 C ATOM 21 C CYS A 3 -1.354 -8.410 -5.737 1.00 0.00 C ATOM 22 O CYS A 3 -0.957 -9.001 -6.747 1.00 0.00 O ATOM 23 CB CYS A 3 -0.939 -8.153 -3.210 1.00 0.00 C ATOM 24 SG CYS A 3 0.168 -8.133 -1.807 1.00 0.00 S ATOM 0 HA CYS A 3 0.383 -9.030 -4.584 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.573 -7.268 -3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.592 -9.020 -3.110 1.00 0.00 H new ATOM 29 N GLY A 4 -2.635 -7.943 -5.636 1.00 0.00 N ATOM 30 CA GLY A 4 -3.533 -7.965 -6.811 1.00 0.00 C ATOM 31 C GLY A 4 -4.046 -9.367 -7.252 1.00 0.00 C ATOM 32 O GLY A 4 -4.273 -10.219 -6.387 1.00 0.00 O ATOM 0 H GLY A 4 -3.048 -7.563 -4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.396 -7.336 -6.595 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.009 -7.511 -7.652 1.00 0.00 H new ATOM 36 N PRO A 5 -4.185 -9.641 -8.581 1.00 0.00 N ATOM 37 CA PRO A 5 -4.440 -10.998 -9.140 1.00 0.00 C ATOM 38 C PRO A 5 -3.609 -12.223 -8.645 1.00 0.00 C ATOM 39 O PRO A 5 -4.106 -13.350 -8.734 1.00 0.00 O ATOM 40 CB PRO A 5 -4.199 -10.769 -10.645 1.00 0.00 C ATOM 41 CG PRO A 5 -4.615 -9.323 -10.909 1.00 0.00 C ATOM 42 CD PRO A 5 -4.350 -8.587 -9.595 1.00 0.00 C ATOM 0 HA PRO A 5 -5.430 -11.314 -8.813 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.152 -10.930 -10.904 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.786 -11.463 -11.247 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.039 -8.890 -11.727 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.666 -9.260 -11.191 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.456 -7.967 -9.666 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.178 -7.925 -9.342 1.00 0.00 H new ATOM 50 N TYR A 6 -2.383 -12.008 -8.119 1.00 0.00 N ATOM 51 CA TYR A 6 -1.582 -13.063 -7.445 1.00 0.00 C ATOM 52 C TYR A 6 -1.322 -12.594 -5.968 1.00 0.00 C ATOM 53 O TYR A 6 -0.257 -12.019 -5.713 1.00 0.00 O ATOM 54 CB TYR A 6 -0.287 -13.357 -8.260 1.00 0.00 C ATOM 55 CG TYR A 6 -0.512 -13.910 -9.684 1.00 0.00 C ATOM 56 CD1 TYR A 6 -0.847 -15.254 -9.880 1.00 0.00 C ATOM 57 CD2 TYR A 6 -0.454 -13.050 -10.788 1.00 0.00 C ATOM 58 CE1 TYR A 6 -1.119 -15.731 -11.161 1.00 0.00 C ATOM 59 CE2 TYR A 6 -0.728 -13.528 -12.067 1.00 0.00 C ATOM 60 CZ TYR A 6 -1.058 -14.868 -12.254 1.00 0.00 C ATOM 61 OH TYR A 6 -1.335 -15.337 -13.514 1.00 0.00 O ATOM 0 H TYR A 6 -1.918 -11.101 -8.148 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.113 -14.014 -7.403 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.293 -12.437 -8.333 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.319 -14.072 -7.702 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.895 -15.925 -9.035 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.195 -12.011 -10.647 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.377 -16.770 -11.307 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.685 -12.859 -12.914 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.248 -14.606 -14.161 1.00 0.00 H new ATOM 86 N ASN A 8 -1.525 -12.851 -1.257 1.00 0.00 N ATOM 87 CA ASN A 8 -1.416 -13.833 -0.138 1.00 0.00 C ATOM 88 C ASN A 8 -2.854 -14.392 0.097 1.00 0.00 C ATOM 89 O ASN A 8 -3.169 -15.450 -0.456 1.00 0.00 O ATOM 90 CB ASN A 8 -0.733 -13.196 1.108 1.00 0.00 C ATOM 91 CG ASN A 8 0.770 -12.887 0.948 1.00 0.00 C ATOM 92 OD1 ASN A 8 1.614 -13.783 0.982 1.00 0.00 O ATOM 93 ND2 ASN A 8 1.134 -11.625 0.774 1.00 0.00 N ATOM 0 HA ASN A 8 -0.760 -14.670 -0.376 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.253 -12.270 1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.861 -13.869 1.956 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.120 -11.389 0.667 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.428 -10.890 0.747 1.00 0.00 H new ATOM 100 N ALA A 9 -3.726 -13.691 0.862 1.00 0.00 N ATOM 101 CA ALA A 9 -5.179 -14.013 0.950 1.00 0.00 C ATOM 102 C ALA A 9 -5.844 -13.173 -0.170 1.00 0.00 C ATOM 103 O ALA A 9 -5.996 -13.682 -1.285 1.00 0.00 O ATOM 104 CB ALA A 9 -5.675 -13.816 2.397 1.00 0.00 C ATOM 0 H ALA A 9 -3.449 -12.892 1.433 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.442 -15.055 0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.737 -14.053 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.120 -14.475 3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.518 -12.780 2.697 1.00 0.00 H new ATOM 110 N ALA A 10 -6.246 -11.927 0.120 1.00 0.00 N ATOM 111 CA ALA A 10 -6.618 -10.950 -0.933 1.00 0.00 C ATOM 112 C ALA A 10 -5.914 -9.619 -0.570 1.00 0.00 C ATOM 113 O ALA A 10 -6.540 -8.578 -0.341 1.00 0.00 O ATOM 114 CB ALA A 10 -8.115 -10.769 -1.188 1.00 0.00 C ATOM 0 H ALA A 10 -6.324 -11.565 1.071 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.280 -11.344 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.263 -10.032 -1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.550 -11.721 -1.494 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.601 -10.426 -0.275 1.00 0.00 H new ATOM 120 N CYS A 11 -4.564 -9.676 -0.570 1.00 0.00 N ATOM 121 CA CYS A 11 -3.703 -8.473 -0.487 1.00 0.00 C ATOM 122 C CYS A 11 -3.889 -7.683 -1.829 1.00 0.00 C ATOM 123 O CYS A 11 -4.001 -8.272 -2.911 1.00 0.00 O ATOM 124 CB CYS A 11 -2.269 -8.957 -0.151 1.00 0.00 C ATOM 125 SG CYS A 11 -1.048 -7.636 -0.301 1.00 0.00 S ATOM 0 H CYS A 11 -4.042 -10.551 -0.627 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.959 -7.767 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.250 -9.353 0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.999 -9.776 -0.817 1.00 0.00 H new ATOM 130 N HIS A 12 -4.002 -6.352 -1.738 1.00 0.00 N ATOM 131 CA HIS A 12 -4.411 -5.483 -2.885 1.00 0.00 C ATOM 132 C HIS A 12 -3.221 -4.799 -3.647 1.00 0.00 C ATOM 133 O HIS A 12 -2.106 -4.773 -3.113 1.00 0.00 O ATOM 134 CB HIS A 12 -5.399 -4.427 -2.288 1.00 0.00 C ATOM 135 CG HIS A 12 -6.865 -4.870 -2.283 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.778 -4.564 -3.284 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.484 -5.659 -1.293 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.886 -5.210 -2.804 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.810 -5.892 -1.618 1.00 0.00 N ATOM 0 H HIS A 12 -3.817 -5.835 -0.879 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.876 -6.099 -3.655 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.096 -4.200 -1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.313 -3.502 -2.858 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.993 -6.030 -0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.814 -5.182 -3.357 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.525 -6.420 -1.118 1.00 0.00 H new ATOM 163 N CYS A 14 -2.929 -1.260 -4.268 1.00 0.00 N ATOM 164 CA CYS A 14 -2.787 -0.304 -3.141 1.00 0.00 C ATOM 165 C CYS A 14 -2.870 -0.935 -1.711 1.00 0.00 C ATOM 166 O CYS A 14 -2.894 -0.177 -0.736 1.00 0.00 O ATOM 167 CB CYS A 14 -3.825 0.792 -3.442 1.00 0.00 C ATOM 168 SG CYS A 14 -3.993 2.077 -2.218 1.00 0.00 S ATOM 0 HA CYS A 14 -1.779 0.107 -3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.566 1.257 -4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.797 0.316 -3.574 1.00 0.00 H new ATOM 173 N GLY A 15 -2.834 -2.285 -1.550 1.00 0.00 N ATOM 174 CA GLY A 15 -2.646 -2.929 -0.228 1.00 0.00 C ATOM 175 C GLY A 15 -1.262 -2.640 0.445 1.00 0.00 C ATOM 176 O GLY A 15 -1.182 -2.567 1.673 1.00 0.00 O ATOM 0 H GLY A 15 -2.933 -2.945 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.438 -2.593 0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.761 -4.007 -0.343 1.00 0.00 H new ATOM 180 N CYS A 16 -0.199 -2.453 -0.378 1.00 0.00 N ATOM 181 CA CYS A 16 1.136 -1.955 0.026 1.00 0.00 C ATOM 182 C CYS A 16 1.175 -0.696 0.937 1.00 0.00 C ATOM 183 O CYS A 16 0.412 0.258 0.758 1.00 0.00 O ATOM 184 CB CYS A 16 1.914 -1.637 -1.290 1.00 0.00 C ATOM 185 SG CYS A 16 2.851 -3.088 -1.804 1.00 0.00 S ATOM 0 H CYS A 16 -0.252 -2.653 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 16 1.575 -2.741 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.217 -1.345 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.587 -0.794 -1.132 1.00 0.00 H new ATOM 0 HG CYS A 16 3.705 -2.750 -2.724 1.00 0.00 H new ATOM 190 N LYS A 17 2.105 -0.743 1.900 1.00 0.00 N ATOM 191 CA LYS A 17 2.493 0.428 2.735 1.00 0.00 C ATOM 192 C LYS A 17 3.802 1.144 2.282 1.00 0.00 C ATOM 193 O LYS A 17 4.059 2.263 2.733 1.00 0.00 O ATOM 194 CB LYS A 17 2.702 -0.018 4.188 1.00 0.00 C ATOM 195 CG LYS A 17 1.401 -0.453 4.892 1.00 0.00 C ATOM 196 CD LYS A 17 1.482 -0.606 6.431 1.00 0.00 C ATOM 197 CE LYS A 17 2.202 -1.853 6.991 1.00 0.00 C ATOM 198 NZ LYS A 17 3.672 -1.769 6.919 1.00 0.00 N ATOM 0 H LYS A 17 2.619 -1.593 2.132 1.00 0.00 H new ATOM 0 HA LYS A 17 1.672 1.137 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.410 -0.846 4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.153 0.800 4.749 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.624 0.275 4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.083 -1.405 4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.981 0.277 6.830 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.465 -0.602 6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.905 -1.997 8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.869 -2.732 6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.092 -2.443 7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.986 -2.000 5.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.977 -0.805 7.161 1.00 0.00 H new ATOM 212 N VAL A 18 4.618 0.506 1.420 1.00 0.00 N ATOM 213 CA VAL A 18 5.811 1.105 0.773 1.00 0.00 C ATOM 214 C VAL A 18 5.951 0.381 -0.604 1.00 0.00 C ATOM 215 O VAL A 18 6.168 -0.835 -0.664 1.00 0.00 O ATOM 216 CB VAL A 18 7.075 1.044 1.699 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.558 -0.366 2.121 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.252 1.856 1.122 1.00 0.00 C ATOM 0 H VAL A 18 4.465 -0.464 1.145 1.00 0.00 H new ATOM 0 HA VAL A 18 5.703 2.176 0.601 1.00 0.00 H new ATOM 0 HB VAL A 18 6.717 1.503 2.621 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.437 -0.274 2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.764 -0.874 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.813 -0.944 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.107 1.786 1.795 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.526 1.456 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.957 2.900 1.017 1.00 0.00 H new ATOM 228 N GLY A 19 5.816 1.142 -1.703 1.00 0.00 N ATOM 229 CA GLY A 19 5.924 0.594 -3.078 1.00 0.00 C ATOM 230 C GLY A 19 4.570 0.163 -3.678 1.00 0.00 C ATOM 231 O GLY A 19 4.256 -1.029 -3.720 1.00 0.00 O ATOM 0 H GLY A 19 5.631 2.145 -1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.376 1.345 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.597 -0.264 -3.067 1.00 0.00 H new ATOM 235 N ARG A 20 3.802 1.154 -4.150 1.00 0.00 N ATOM 236 CA ARG A 20 2.430 0.966 -4.681 1.00 0.00 C ATOM 237 C ARG A 20 2.265 1.470 -6.144 1.00 0.00 C ATOM 238 O ARG A 20 3.167 2.111 -6.699 1.00 0.00 O ATOM 239 CB ARG A 20 1.456 1.922 -3.984 1.00 0.00 C ATOM 240 CG ARG A 20 1.112 1.850 -2.496 1.00 0.00 C ATOM 241 CD ARG A 20 2.247 2.293 -1.549 1.00 0.00 C ATOM 242 NE ARG A 20 1.678 2.865 -0.306 1.00 0.00 N ATOM 243 CZ ARG A 20 2.254 3.829 0.437 1.00 0.00 C ATOM 244 NH1 ARG A 20 3.470 4.321 0.209 1.00 0.00 N ATOM 245 NH2 ARG A 20 1.571 4.315 1.456 1.00 0.00 N ATOM 0 H ARG A 20 4.113 2.125 -4.178 1.00 0.00 H new ATOM 0 HA ARG A 20 2.248 -0.101 -4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.836 2.928 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.511 1.839 -4.520 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.237 2.473 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.832 0.825 -2.251 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.884 1.442 -1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.877 3.032 -2.044 1.00 0.00 H new ATOM 0 HE ARG A 20 0.780 2.500 0.011 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.026 3.967 -0.569 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.846 5.052 0.813 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.637 3.960 1.660 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.977 5.046 2.040 1.00 0.00 H new ATOM 289 N TYR A 23 -1.365 6.101 -8.204 1.00 0.00 N ATOM 290 CA TYR A 23 -2.318 6.823 -7.318 1.00 0.00 C ATOM 291 C TYR A 23 -2.067 6.633 -5.787 1.00 0.00 C ATOM 292 O TYR A 23 -2.285 7.578 -5.023 1.00 0.00 O ATOM 293 CB TYR A 23 -3.779 6.453 -7.737 1.00 0.00 C ATOM 294 CG TYR A 23 -4.180 4.953 -7.736 1.00 0.00 C ATOM 295 CD1 TYR A 23 -3.926 4.158 -8.861 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.715 4.359 -6.589 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.165 2.786 -8.824 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.950 2.985 -6.552 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.670 2.198 -7.668 1.00 0.00 C ATOM 300 OH TYR A 23 -4.864 0.841 -7.613 1.00 0.00 O ATOM 0 HA TYR A 23 -2.150 7.890 -7.465 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.461 6.981 -7.071 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.947 6.843 -8.741 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.542 4.612 -9.763 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.947 4.967 -5.727 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.958 2.178 -9.693 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.349 2.530 -5.658 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.221 0.597 -6.734 1.00 0.00 H new ATOM 310 N CYS A 24 -1.669 5.421 -5.349 1.00 0.00 N ATOM 311 CA CYS A 24 -1.442 5.098 -3.906 1.00 0.00 C ATOM 312 C CYS A 24 0.004 5.334 -3.369 1.00 0.00 C ATOM 313 O CYS A 24 0.193 5.403 -2.151 1.00 0.00 O ATOM 314 CB CYS A 24 -1.941 3.659 -3.684 1.00 0.00 C ATOM 315 SG CYS A 24 -3.700 3.699 -3.330 1.00 0.00 S ATOM 0 H CYS A 24 -1.494 4.635 -5.975 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.008 5.812 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.749 3.053 -4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.401 3.196 -2.858 1.00 0.00 H new ATOM 320 N ASP A 25 0.991 5.492 -4.265 1.00 0.00 N ATOM 321 CA ASP A 25 2.365 5.953 -3.926 1.00 0.00 C ATOM 322 C ASP A 25 2.460 7.515 -3.996 1.00 0.00 C ATOM 323 O ASP A 25 3.150 8.110 -3.163 1.00 0.00 O ATOM 324 CB ASP A 25 3.389 5.249 -4.859 1.00 0.00 C ATOM 325 CG ASP A 25 4.842 5.315 -4.371 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.644 6.167 -4.748 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.133 4.322 -3.471 1.00 0.00 O ATOM 0 H ASP A 25 0.865 5.303 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 25 2.604 5.677 -2.899 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.103 4.203 -4.969 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.330 5.701 -5.849 1.00 0.00 H new ATOM 333 N ARG A 26 1.762 8.166 -4.955 1.00 0.00 N ATOM 334 CA ARG A 26 1.580 9.640 -4.984 1.00 0.00 C ATOM 335 C ARG A 26 0.729 10.165 -3.771 1.00 0.00 C ATOM 336 O ARG A 26 -0.063 9.375 -3.241 1.00 0.00 O ATOM 337 CB ARG A 26 0.865 9.878 -6.324 1.00 0.00 C ATOM 338 CG ARG A 26 0.453 11.322 -6.666 1.00 0.00 C ATOM 339 CD ARG A 26 -0.127 11.483 -8.089 1.00 0.00 C ATOM 340 NE ARG A 26 -1.433 10.793 -8.289 1.00 0.00 N ATOM 341 CZ ARG A 26 -2.018 10.596 -9.486 1.00 0.00 C ATOM 342 NH1 ARG A 26 -1.502 11.004 -10.644 1.00 0.00 N ATOM 343 NH2 ARG A 26 -3.173 9.958 -9.514 1.00 0.00 N ATOM 0 H ARG A 26 1.308 7.686 -5.732 1.00 0.00 H new ATOM 0 HA ARG A 26 2.524 10.178 -4.898 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.515 9.517 -7.121 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.033 9.260 -6.340 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.288 11.660 -5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.321 11.972 -6.562 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.251 12.545 -8.302 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.592 11.095 -8.810 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.918 10.446 -7.461 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.610 11.499 -10.659 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.999 10.822 -11.516 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.596 9.631 -8.645 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.643 9.792 -10.404 1.00 0.00 H new ATOM 372 N SER A 28 -1.791 10.714 -1.201 1.00 0.00 N ATOM 373 CA SER A 28 -3.217 10.301 -1.143 1.00 0.00 C ATOM 374 C SER A 28 -4.047 11.180 -0.162 1.00 0.00 C ATOM 375 O SER A 28 -4.909 11.932 -0.628 1.00 0.00 O ATOM 376 CB SER A 28 -3.314 8.784 -0.849 1.00 0.00 C ATOM 377 OG SER A 28 -2.715 8.013 -1.888 1.00 0.00 O ATOM 0 HA SER A 28 -3.672 10.472 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.823 8.564 0.099 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.360 8.499 -0.740 1.00 0.00 H new ATOM 0 HG SER A 28 -1.958 8.506 -2.266 1.00 0.00 H new ATOM 383 N GLY A 29 -3.770 11.122 1.158 1.00 0.00 N ATOM 384 CA GLY A 29 -4.364 12.058 2.141 1.00 0.00 C ATOM 385 C GLY A 29 -3.425 13.244 2.432 1.00 0.00 C ATOM 386 O GLY A 29 -2.668 13.205 3.407 1.00 0.00 O ATOM 0 H GLY A 29 -3.138 10.436 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.315 12.431 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.578 11.526 3.068 1.00 0.00 H new ATOM 390 N GLY A 30 -3.481 14.276 1.576 1.00 0.00 N ATOM 391 CA GLY A 30 -2.586 15.445 1.686 1.00 0.00 C ATOM 392 C GLY A 30 -2.620 16.275 0.394 1.00 0.00 C ATOM 393 O GLY A 30 -3.479 17.137 0.210 1.00 0.00 O ATOM 0 H GLY A 30 -4.138 14.327 0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.889 16.064 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.567 15.112 1.884 1.00 0.00 H new