USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 GLN :FLIP amide:sc= -2.24 F(o=-3.5,f=-2.2) USER MOD Single : A 6 ASN : amide:sc= -0.387 X(o=-0.39,f=-0.18) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 154:sc= -0.432 (180deg=-1.61!) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.157 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -7.349 3.063 3.472 1.00 0.00 N ATOM 53 CA PRO A 4 -7.016 2.485 4.766 1.00 0.00 C ATOM 54 C PRO A 4 -5.844 1.497 4.699 1.00 0.00 C ATOM 55 O PRO A 4 -5.568 0.800 5.677 1.00 0.00 O ATOM 56 CB PRO A 4 -8.309 1.760 5.125 1.00 0.00 C ATOM 57 CG PRO A 4 -8.855 1.286 3.815 1.00 0.00 C ATOM 58 CD PRO A 4 -8.291 2.191 2.741 1.00 0.00 C ATOM 0 HA PRO A 4 -6.692 3.234 5.489 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.121 0.926 5.801 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.010 2.426 5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.571 0.249 3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.944 1.323 3.816 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.785 1.620 1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.075 2.770 2.253 1.00 0.00 H new ATOM 66 N VAL A 5 -5.152 1.435 3.552 1.00 0.00 N ATOM 67 CA VAL A 5 -4.022 0.522 3.406 1.00 0.00 C ATOM 68 C VAL A 5 -2.710 1.252 3.670 1.00 0.00 C ATOM 69 O VAL A 5 -2.183 1.945 2.801 1.00 0.00 O ATOM 70 CB VAL A 5 -3.970 -0.148 2.009 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.824 -1.656 2.150 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.204 0.194 1.179 1.00 0.00 C ATOM 0 H VAL A 5 -5.355 1.999 2.727 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.163 -0.268 4.144 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.099 0.243 1.484 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.789 -2.112 1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.903 -1.884 2.687 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.675 -2.054 2.703 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.134 -0.292 0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.098 -0.155 1.696 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.262 1.274 1.042 1.00 0.00 H new ATOM 82 N ASN A 6 -2.196 1.091 4.886 1.00 0.00 N ATOM 83 CA ASN A 6 -0.943 1.731 5.290 1.00 0.00 C ATOM 84 C ASN A 6 0.252 0.831 4.987 1.00 0.00 C ATOM 85 O ASN A 6 0.089 -0.360 4.714 1.00 0.00 O ATOM 86 CB ASN A 6 -0.966 2.085 6.783 1.00 0.00 C ATOM 87 CG ASN A 6 -1.391 0.923 7.667 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.526 0.875 8.139 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.482 -0.019 7.897 1.00 0.00 N ATOM 0 H ASN A 6 -2.628 0.521 5.613 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.841 2.651 4.714 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.026 2.420 7.086 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.647 2.922 6.941 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.715 -0.820 8.484 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.448 0.059 7.486 1.00 0.00 H new ATOM 96 N CYS A 7 1.454 1.408 5.046 1.00 0.00 N ATOM 97 CA CYS A 7 2.682 0.648 4.782 1.00 0.00 C ATOM 98 C CYS A 7 3.935 1.502 4.959 1.00 0.00 C ATOM 99 O CYS A 7 3.859 2.716 5.160 1.00 0.00 O ATOM 100 CB CYS A 7 2.677 0.075 3.353 1.00 0.00 C ATOM 101 SG CYS A 7 2.273 1.294 2.056 1.00 0.00 S ATOM 0 H CYS A 7 1.605 2.391 5.272 1.00 0.00 H new ATOM 0 HA CYS A 7 2.704 -0.163 5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.658 -0.351 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.957 -0.742 3.304 1.00 0.00 H new ATOM 106 N LYS A 8 5.088 0.842 4.848 1.00 0.00 N ATOM 107 CA LYS A 8 6.386 1.499 4.950 1.00 0.00 C ATOM 108 C LYS A 8 7.161 1.291 3.642 1.00 0.00 C ATOM 109 O LYS A 8 7.705 2.239 3.074 1.00 0.00 O ATOM 110 CB LYS A 8 7.185 0.950 6.141 1.00 0.00 C ATOM 111 CG LYS A 8 6.378 0.840 7.428 1.00 0.00 C ATOM 112 CD LYS A 8 6.580 2.053 8.323 1.00 0.00 C ATOM 113 CE LYS A 8 6.008 1.825 9.715 1.00 0.00 C ATOM 114 NZ LYS A 8 4.535 2.055 9.763 1.00 0.00 N ATOM 0 H LYS A 8 5.146 -0.163 4.685 1.00 0.00 H new ATOM 0 HA LYS A 8 6.233 2.565 5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.573 -0.035 5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.045 1.596 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.320 0.738 7.187 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.671 -0.062 7.965 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.644 2.277 8.399 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.103 2.923 7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.225 0.805 10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.501 2.491 10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.189 1.888 10.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.328 3.035 9.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.060 1.402 9.108 1.00 0.00 H new ATOM 128 N THR A 9 7.178 0.038 3.165 1.00 0.00 N ATOM 129 CA THR A 9 7.849 -0.322 1.914 1.00 0.00 C ATOM 130 C THR A 9 6.816 -0.752 0.861 1.00 0.00 C ATOM 131 O THR A 9 5.609 -0.698 1.107 1.00 0.00 O ATOM 132 CB THR A 9 8.861 -1.450 2.153 1.00 0.00 C ATOM 133 OG1 THR A 9 8.201 -2.664 2.472 1.00 0.00 O ATOM 134 CG2 THR A 9 9.842 -1.153 3.270 1.00 0.00 C ATOM 0 H THR A 9 6.729 -0.748 3.635 1.00 0.00 H new ATOM 0 HA THR A 9 8.384 0.553 1.545 1.00 0.00 H new ATOM 0 HB THR A 9 9.415 -1.537 1.218 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.866 -3.369 2.619 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.528 -1.992 3.385 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.407 -0.253 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.297 -1.000 4.202 1.00 0.00 H new ATOM 142 N ASP A 10 7.295 -1.171 -0.315 1.00 0.00 N ATOM 143 CA ASP A 10 6.410 -1.598 -1.405 1.00 0.00 C ATOM 144 C ASP A 10 5.533 -2.788 -1.001 1.00 0.00 C ATOM 145 O ASP A 10 4.303 -2.685 -0.980 1.00 0.00 O ATOM 146 CB ASP A 10 7.231 -1.955 -2.650 1.00 0.00 C ATOM 147 CG ASP A 10 7.418 -0.772 -3.582 1.00 0.00 C ATOM 148 OD1 ASP A 10 8.172 0.155 -3.220 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.809 -0.774 -4.672 1.00 0.00 O ATOM 0 H ASP A 10 8.289 -1.224 -0.537 1.00 0.00 H new ATOM 0 HA ASP A 10 5.750 -0.761 -1.632 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.208 -2.329 -2.342 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.736 -2.763 -3.189 1.00 0.00 H new ATOM 154 N ARG A 11 6.165 -3.921 -0.690 1.00 0.00 N ATOM 155 CA ARG A 11 5.432 -5.133 -0.305 1.00 0.00 C ATOM 156 C ARG A 11 4.779 -5.026 1.082 1.00 0.00 C ATOM 157 O ARG A 11 4.166 -5.990 1.548 1.00 0.00 O ATOM 158 CB ARG A 11 6.361 -6.352 -0.345 1.00 0.00 C ATOM 159 CG ARG A 11 5.953 -7.392 -1.379 1.00 0.00 C ATOM 160 CD ARG A 11 4.929 -8.369 -0.819 1.00 0.00 C ATOM 161 NE ARG A 11 4.591 -9.425 -1.777 1.00 0.00 N ATOM 162 CZ ARG A 11 5.365 -10.486 -2.031 1.00 0.00 C ATOM 163 NH1 ARG A 11 6.534 -10.636 -1.411 1.00 0.00 N ATOM 164 NH2 ARG A 11 4.967 -11.399 -2.913 1.00 0.00 N ATOM 0 H ARG A 11 7.179 -4.027 -0.696 1.00 0.00 H new ATOM 0 HA ARG A 11 4.628 -5.252 -1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.377 -6.018 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.379 -6.818 0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.539 -6.892 -2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.835 -7.940 -1.712 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.320 -8.820 0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.024 -7.827 -0.544 1.00 0.00 H new ATOM 0 HE ARG A 11 3.709 -9.346 -2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.846 -9.938 -0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.117 -11.449 -1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.074 -11.289 -3.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.555 -12.209 -3.109 1.00 0.00 H new ATOM 178 N ASP A 12 4.866 -3.858 1.728 1.00 0.00 N ATOM 179 CA ASP A 12 4.242 -3.679 3.036 1.00 0.00 C ATOM 180 C ASP A 12 2.748 -3.485 2.858 1.00 0.00 C ATOM 181 O ASP A 12 1.950 -3.861 3.718 1.00 0.00 O ATOM 182 CB ASP A 12 4.849 -2.490 3.786 1.00 0.00 C ATOM 183 CG ASP A 12 5.863 -2.903 4.843 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.777 -4.041 5.352 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.740 -2.078 5.166 1.00 0.00 O ATOM 0 H ASP A 12 5.355 -3.037 1.371 1.00 0.00 H new ATOM 0 HA ASP A 12 4.426 -4.572 3.634 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.331 -1.824 3.070 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.049 -1.922 4.261 1.00 0.00 H new ATOM 190 N CYS A 13 2.374 -2.927 1.707 1.00 0.00 N ATOM 191 CA CYS A 13 0.979 -2.718 1.380 1.00 0.00 C ATOM 192 C CYS A 13 0.431 -3.927 0.615 1.00 0.00 C ATOM 193 O CYS A 13 -0.557 -3.813 -0.112 1.00 0.00 O ATOM 194 CB CYS A 13 0.818 -1.445 0.548 1.00 0.00 C ATOM 195 SG CYS A 13 -0.556 -0.380 1.084 1.00 0.00 S ATOM 0 H CYS A 13 3.026 -2.613 0.988 1.00 0.00 H new ATOM 0 HA CYS A 13 0.413 -2.604 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.745 -0.874 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.664 -1.722 -0.495 1.00 0.00 H new ATOM 200 N VAL A 14 1.078 -5.095 0.788 1.00 0.00 N ATOM 201 CA VAL A 14 0.651 -6.323 0.119 1.00 0.00 C ATOM 202 C VAL A 14 -0.842 -6.592 0.342 1.00 0.00 C ATOM 203 O VAL A 14 -1.499 -7.197 -0.505 1.00 0.00 O ATOM 204 CB VAL A 14 1.485 -7.541 0.582 1.00 0.00 C ATOM 205 CG1 VAL A 14 1.018 -8.052 1.939 1.00 0.00 C ATOM 206 CG2 VAL A 14 1.442 -8.645 -0.466 1.00 0.00 C ATOM 0 H VAL A 14 1.897 -5.207 1.386 1.00 0.00 H new ATOM 0 HA VAL A 14 0.820 -6.178 -0.948 1.00 0.00 H new ATOM 0 HB VAL A 14 2.520 -7.218 0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.625 -8.908 2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.122 -7.260 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.027 -8.354 1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.034 -9.494 -0.124 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.410 -8.960 -0.620 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.851 -8.272 -1.405 1.00 0.00 H new ATOM 216 N MET A 15 -1.377 -6.115 1.474 1.00 0.00 N ATOM 217 CA MET A 15 -2.798 -6.282 1.785 1.00 0.00 C ATOM 218 C MET A 15 -3.664 -5.710 0.657 1.00 0.00 C ATOM 219 O MET A 15 -4.799 -6.142 0.454 1.00 0.00 O ATOM 220 CB MET A 15 -3.143 -5.593 3.110 1.00 0.00 C ATOM 221 CG MET A 15 -3.545 -6.559 4.214 1.00 0.00 C ATOM 222 SD MET A 15 -5.262 -7.096 4.078 1.00 0.00 S ATOM 223 CE MET A 15 -5.081 -8.556 3.055 1.00 0.00 C ATOM 0 H MET A 15 -0.847 -5.612 2.186 1.00 0.00 H new ATOM 0 HA MET A 15 -3.003 -7.348 1.880 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.282 -5.013 3.443 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.957 -4.888 2.942 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.892 -7.431 4.183 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.394 -6.081 5.182 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.908 -9.240 3.248 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.087 -8.267 2.004 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.139 -9.051 3.290 1.00 0.00 H new ATOM 233 N CYS A 16 -3.111 -4.738 -0.078 1.00 0.00 N ATOM 234 CA CYS A 16 -3.813 -4.109 -1.190 1.00 0.00 C ATOM 235 C CYS A 16 -3.657 -4.940 -2.467 1.00 0.00 C ATOM 236 O CYS A 16 -4.634 -5.173 -3.181 1.00 0.00 O ATOM 237 CB CYS A 16 -3.274 -2.690 -1.415 1.00 0.00 C ATOM 238 SG CYS A 16 -4.447 -1.567 -2.245 1.00 0.00 S ATOM 0 H CYS A 16 -2.173 -4.372 0.083 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.873 -4.053 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.998 -2.261 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.363 -2.750 -2.010 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.900 -0.396 -2.387 1.00 0.00 H new ATOM 243 N GLY A 17 -2.431 -5.393 -2.747 1.00 0.00 N ATOM 244 CA GLY A 17 -2.191 -6.197 -3.939 1.00 0.00 C ATOM 245 C GLY A 17 -0.798 -6.809 -3.983 1.00 0.00 C ATOM 246 O GLY A 17 -0.057 -6.766 -2.998 1.00 0.00 O ATOM 0 H GLY A 17 -1.606 -5.218 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.932 -6.995 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.335 -5.576 -4.823 1.00 0.00 H new ATOM 250 N LEU A 18 -0.444 -7.373 -5.139 1.00 0.00 N ATOM 251 CA LEU A 18 0.862 -7.995 -5.338 1.00 0.00 C ATOM 252 C LEU A 18 1.868 -6.986 -5.887 1.00 0.00 C ATOM 253 O LEU A 18 2.103 -6.912 -7.095 1.00 0.00 O ATOM 254 CB LEU A 18 0.750 -9.199 -6.273 1.00 0.00 C ATOM 255 CG LEU A 18 0.266 -10.492 -5.611 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.595 -11.297 -6.575 1.00 0.00 C ATOM 257 CD2 LEU A 18 1.449 -11.318 -5.128 1.00 0.00 C ATOM 0 H LEU A 18 -1.051 -7.411 -5.958 1.00 0.00 H new ATOM 0 HA LEU A 18 1.220 -8.342 -4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.067 -8.947 -7.085 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.726 -9.382 -6.723 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.344 -10.230 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.930 -12.212 -6.087 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.462 -10.705 -6.870 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.011 -11.550 -7.460 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.087 -12.233 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.086 -11.571 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.023 -10.742 -4.402 1.00 0.00 H new ATOM 269 N GLY A 19 2.444 -6.209 -4.983 1.00 0.00 N ATOM 270 CA GLY A 19 3.418 -5.196 -5.364 1.00 0.00 C ATOM 271 C GLY A 19 2.798 -3.815 -5.411 1.00 0.00 C ATOM 272 O GLY A 19 2.392 -3.347 -6.476 1.00 0.00 O ATOM 0 H GLY A 19 2.255 -6.260 -3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.245 -5.200 -4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.836 -5.441 -6.341 1.00 0.00 H new ATOM 276 N ILE A 20 2.692 -3.178 -4.246 1.00 0.00 N ATOM 277 CA ILE A 20 2.080 -1.861 -4.141 1.00 0.00 C ATOM 278 C ILE A 20 3.101 -0.783 -3.795 1.00 0.00 C ATOM 279 O ILE A 20 3.996 -1.003 -2.982 1.00 0.00 O ATOM 280 CB ILE A 20 0.985 -1.856 -3.053 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.407 -3.258 -2.856 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.113 -0.860 -3.394 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.060 -3.908 -4.142 1.00 0.00 C ATOM 0 H ILE A 20 3.025 -3.558 -3.360 1.00 0.00 H new ATOM 0 HA ILE A 20 1.648 -1.641 -5.117 1.00 0.00 H new ATOM 0 HB ILE A 20 1.443 -1.545 -2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.163 -3.892 -2.392 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.431 -3.202 -2.162 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.873 -0.875 -2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.313 0.141 -3.467 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.567 -1.131 -4.347 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.458 -4.899 -3.925 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.839 -3.296 -4.597 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.780 -3.997 -4.831 1.00 0.00 H new ATOM 295 N SER A 21 2.937 0.394 -4.390 1.00 0.00 N ATOM 296 CA SER A 21 3.826 1.514 -4.110 1.00 0.00 C ATOM 297 C SER A 21 3.347 2.225 -2.849 1.00 0.00 C ATOM 298 O SER A 21 2.163 2.548 -2.722 1.00 0.00 O ATOM 299 CB SER A 21 3.871 2.486 -5.291 1.00 0.00 C ATOM 300 OG SER A 21 4.094 1.799 -6.511 1.00 0.00 O ATOM 0 H SER A 21 2.200 0.596 -5.066 1.00 0.00 H new ATOM 0 HA SER A 21 4.837 1.138 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.933 3.038 -5.347 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.663 3.218 -5.133 1.00 0.00 H new ATOM 0 HG SER A 21 4.117 2.443 -7.250 1.00 0.00 H new ATOM 306 N CYS A 22 4.256 2.439 -1.904 1.00 0.00 N ATOM 307 CA CYS A 22 3.895 3.084 -0.645 1.00 0.00 C ATOM 308 C CYS A 22 4.161 4.587 -0.673 1.00 0.00 C ATOM 309 O CYS A 22 5.272 5.032 -0.967 1.00 0.00 O ATOM 310 CB CYS A 22 4.644 2.439 0.525 1.00 0.00 C ATOM 311 SG CYS A 22 3.806 2.623 2.133 1.00 0.00 S ATOM 0 H CYS A 22 5.239 2.179 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 22 2.823 2.941 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.778 1.378 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.639 2.879 0.593 1.00 0.00 H new ATOM 316 N LYS A 23 3.130 5.355 -0.328 1.00 0.00 N ATOM 317 CA LYS A 23 3.213 6.808 -0.265 1.00 0.00 C ATOM 318 C LYS A 23 3.508 7.227 1.169 1.00 0.00 C ATOM 319 O LYS A 23 4.054 6.433 1.928 1.00 0.00 O ATOM 320 CB LYS A 23 1.905 7.438 -0.766 1.00 0.00 C ATOM 321 CG LYS A 23 2.114 8.594 -1.734 1.00 0.00 C ATOM 322 CD LYS A 23 2.988 8.186 -2.907 1.00 0.00 C ATOM 323 CE LYS A 23 4.240 9.046 -3.002 1.00 0.00 C ATOM 324 NZ LYS A 23 5.314 8.384 -3.796 1.00 0.00 N ATOM 0 H LYS A 23 2.212 4.984 -0.084 1.00 0.00 H new ATOM 0 HA LYS A 23 4.018 7.160 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.306 6.670 -1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.331 7.792 0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.148 8.941 -2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.575 9.431 -1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.273 7.139 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.418 8.270 -3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.989 10.003 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.610 9.260 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.148 9.004 -3.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.573 7.483 -3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.971 8.203 -4.761 1.00 0.00 H new ATOM 338 N ASN A 24 3.154 8.470 1.517 1.00 0.00 N ATOM 339 CA ASN A 24 3.377 9.030 2.854 1.00 0.00 C ATOM 340 C ASN A 24 2.783 8.148 3.963 1.00 0.00 C ATOM 341 O ASN A 24 1.852 8.546 4.667 1.00 0.00 O ATOM 342 CB ASN A 24 2.789 10.446 2.933 1.00 0.00 C ATOM 343 CG ASN A 24 3.623 11.379 3.792 1.00 0.00 C ATOM 344 OD1 ASN A 24 3.823 11.134 4.982 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.117 12.460 3.194 1.00 0.00 N ATOM 0 H ASN A 24 2.702 9.119 0.874 1.00 0.00 H new ATOM 0 HA ASN A 24 4.454 9.069 3.016 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.709 10.859 1.927 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.778 10.393 3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.684 13.122 3.724 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.928 12.627 2.206 1.00 0.00 H new ATOM 352 N GLY A 25 3.331 6.947 4.094 1.00 0.00 N ATOM 353 CA GLY A 25 2.876 5.997 5.091 1.00 0.00 C ATOM 354 C GLY A 25 1.595 5.285 4.689 1.00 0.00 C ATOM 355 O GLY A 25 0.936 4.675 5.535 1.00 0.00 O ATOM 0 H GLY A 25 4.099 6.609 3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.658 5.257 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.715 6.518 6.035 1.00 0.00 H new ATOM 359 N TYR A 26 1.231 5.356 3.403 1.00 0.00 N ATOM 360 CA TYR A 26 0.004 4.707 2.935 1.00 0.00 C ATOM 361 C TYR A 26 0.155 4.108 1.537 1.00 0.00 C ATOM 362 O TYR A 26 1.230 4.146 0.943 1.00 0.00 O ATOM 363 CB TYR A 26 -1.160 5.704 2.958 1.00 0.00 C ATOM 364 CG TYR A 26 -1.607 6.070 4.355 1.00 0.00 C ATOM 365 CD1 TYR A 26 -2.065 5.096 5.232 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.564 7.386 4.798 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.470 5.420 6.509 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.968 7.719 6.077 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.421 6.733 6.929 1.00 0.00 C ATOM 370 OH TYR A 26 -2.826 7.062 8.203 1.00 0.00 O ATOM 0 H TYR A 26 1.758 5.847 2.681 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.204 3.882 3.617 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.863 6.610 2.430 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -2.004 5.279 2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.105 4.067 4.908 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.210 8.160 4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.824 4.649 7.178 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.929 8.746 6.408 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.727 8.027 8.339 1.00 0.00 H new ATOM 380 N CYS A 27 -0.941 3.537 1.033 1.00 0.00 N ATOM 381 CA CYS A 27 -0.962 2.904 -0.283 1.00 0.00 C ATOM 382 C CYS A 27 -1.202 3.917 -1.398 1.00 0.00 C ATOM 383 O CYS A 27 -1.985 4.855 -1.245 1.00 0.00 O ATOM 384 CB CYS A 27 -2.055 1.832 -0.331 1.00 0.00 C ATOM 385 SG CYS A 27 -1.441 0.151 -0.660 1.00 0.00 S ATOM 0 H CYS A 27 -1.834 3.501 1.525 1.00 0.00 H new ATOM 0 HA CYS A 27 0.016 2.450 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.589 1.832 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.777 2.100 -1.102 1.00 0.00 H new ATOM 390 N GLN A 28 -0.534 3.702 -2.530 1.00 0.00 N ATOM 391 CA GLN A 28 -0.680 4.571 -3.695 1.00 0.00 C ATOM 392 C GLN A 28 -1.791 4.057 -4.608 1.00 0.00 C ATOM 393 O GLN A 28 -2.706 4.796 -4.974 1.00 0.00 O ATOM 394 CB GLN A 28 0.634 4.640 -4.478 1.00 0.00 C ATOM 395 CG GLN A 28 1.445 5.894 -4.209 1.00 0.00 C ATOM 396 CD GLN A 28 2.763 5.908 -4.961 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.798 5.329 -4.359 1.00 0.00 O flip ATOM 398 NE2 GLN A 28 2.852 6.434 -6.070 1.00 0.00 N flip ATOM 0 H GLN A 28 0.117 2.929 -2.665 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.940 5.570 -3.344 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.239 3.768 -4.231 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.414 4.583 -5.544 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.860 6.769 -4.492 1.00 0.00 H new ATOM 0 HG3 GLN A 28 1.640 5.974 -3.140 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.033 6.867 -6.496 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.745 6.437 -6.563 1.00 0.00 H new ATOM 407 N GLY A 29 -1.686 2.777 -4.972 1.00 0.00 N ATOM 408 CA GLY A 29 -2.659 2.147 -5.843 1.00 0.00 C ATOM 409 C GLY A 29 -2.220 0.748 -6.236 1.00 0.00 C ATOM 410 O GLY A 29 -1.334 0.584 -7.077 1.00 0.00 O ATOM 0 H GLY A 29 -0.931 2.161 -4.671 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.625 2.100 -5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.795 2.753 -6.739 1.00 0.00 H new