USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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= -2.1 F(o=-3.3,f=-2.1) USER MOD Single : A 6 ASN : amide:sc= -0.298 X(o=-0.3,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 85:sc= 0.738 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.46 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.5!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -7.506 3.165 3.242 1.00 0.00 N ATOM 53 CA PRO A 4 -7.223 2.591 4.547 1.00 0.00 C ATOM 54 C PRO A 4 -6.066 1.584 4.526 1.00 0.00 C ATOM 55 O PRO A 4 -5.859 0.863 5.504 1.00 0.00 O ATOM 56 CB PRO A 4 -8.540 1.885 4.860 1.00 0.00 C ATOM 57 CG PRO A 4 -9.049 1.414 3.531 1.00 0.00 C ATOM 58 CD PRO A 4 -8.392 2.274 2.471 1.00 0.00 C ATOM 0 HA PRO A 4 -6.910 3.338 5.276 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.388 1.050 5.544 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.248 2.563 5.337 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.808 0.362 3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.134 1.503 3.481 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.830 1.671 1.758 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.129 2.839 1.900 1.00 0.00 H new ATOM 66 N VAL A 5 -5.312 1.529 3.418 1.00 0.00 N ATOM 67 CA VAL A 5 -4.194 0.594 3.321 1.00 0.00 C ATOM 68 C VAL A 5 -2.876 1.299 3.618 1.00 0.00 C ATOM 69 O VAL A 5 -2.297 1.953 2.751 1.00 0.00 O ATOM 70 CB VAL A 5 -4.109 -0.097 1.937 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.049 -1.609 2.100 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.279 0.298 1.044 1.00 0.00 C ATOM 0 H VAL A 5 -5.456 2.112 2.593 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.376 -0.180 4.066 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.193 0.240 1.452 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.990 -2.079 1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.169 -1.877 2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.945 -1.955 2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.188 -0.205 0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.215 0.004 1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.272 1.377 0.892 1.00 0.00 H new ATOM 82 N ASN A 6 -2.412 1.154 4.855 1.00 0.00 N ATOM 83 CA ASN A 6 -1.157 1.768 5.288 1.00 0.00 C ATOM 84 C ASN A 6 0.015 0.821 5.054 1.00 0.00 C ATOM 85 O ASN A 6 -0.180 -0.371 4.806 1.00 0.00 O ATOM 86 CB ASN A 6 -1.221 2.166 6.769 1.00 0.00 C ATOM 87 CG ASN A 6 -1.675 1.032 7.671 1.00 0.00 C ATOM 88 OD1 ASN A 6 -0.862 0.238 8.143 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.979 0.950 7.918 1.00 0.00 N ATOM 0 H ASN A 6 -2.887 0.615 5.579 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.006 2.669 4.694 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.237 2.506 7.091 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.903 3.009 6.884 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.339 0.208 8.519 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.620 1.629 7.507 1.00 0.00 H new ATOM 96 N CYS A 7 1.233 1.355 5.137 1.00 0.00 N ATOM 97 CA CYS A 7 2.436 0.539 4.933 1.00 0.00 C ATOM 98 C CYS A 7 3.722 1.331 5.161 1.00 0.00 C ATOM 99 O CYS A 7 3.702 2.550 5.350 1.00 0.00 O ATOM 100 CB CYS A 7 2.466 -0.047 3.509 1.00 0.00 C ATOM 101 SG CYS A 7 2.170 1.172 2.184 1.00 0.00 S ATOM 0 H CYS A 7 1.415 2.337 5.342 1.00 0.00 H new ATOM 0 HA CYS A 7 2.388 -0.264 5.669 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.435 -0.517 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.714 -0.833 3.437 1.00 0.00 H new ATOM 106 N LYS A 8 4.841 0.609 5.106 1.00 0.00 N ATOM 107 CA LYS A 8 6.169 1.192 5.264 1.00 0.00 C ATOM 108 C LYS A 8 6.996 0.919 4.004 1.00 0.00 C ATOM 109 O LYS A 8 7.648 1.818 3.470 1.00 0.00 O ATOM 110 CB LYS A 8 6.869 0.611 6.495 1.00 0.00 C ATOM 111 CG LYS A 8 6.370 1.197 7.807 1.00 0.00 C ATOM 112 CD LYS A 8 7.335 0.912 8.948 1.00 0.00 C ATOM 113 CE LYS A 8 7.209 1.948 10.055 1.00 0.00 C ATOM 114 NZ LYS A 8 8.229 3.028 9.931 1.00 0.00 N ATOM 0 H LYS A 8 4.850 -0.399 4.950 1.00 0.00 H new ATOM 0 HA LYS A 8 6.071 2.268 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.724 -0.469 6.510 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.941 0.788 6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.240 2.274 7.700 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.391 0.780 8.044 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.139 -0.081 9.353 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.357 0.905 8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.212 2.387 10.028 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.316 1.458 11.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.107 3.712 10.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.181 2.614 9.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.112 3.513 9.019 1.00 0.00 H new ATOM 128 N THR A 9 6.940 -0.330 3.529 1.00 0.00 N ATOM 129 CA THR A 9 7.652 -0.747 2.322 1.00 0.00 C ATOM 130 C THR A 9 6.647 -1.130 1.226 1.00 0.00 C ATOM 131 O THR A 9 5.436 -1.011 1.420 1.00 0.00 O ATOM 132 CB THR A 9 8.588 -1.927 2.627 1.00 0.00 C ATOM 133 OG1 THR A 9 8.967 -1.936 3.995 1.00 0.00 O ATOM 134 CG2 THR A 9 9.859 -1.913 1.801 1.00 0.00 C ATOM 0 H THR A 9 6.401 -1.075 3.970 1.00 0.00 H new ATOM 0 HA THR A 9 8.258 0.087 1.969 1.00 0.00 H new ATOM 0 HB THR A 9 8.014 -2.818 2.372 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.282 -2.399 4.521 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.475 -2.773 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.605 -1.961 0.742 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.412 -0.995 2.000 1.00 0.00 H new ATOM 142 N ASP A 10 7.150 -1.577 0.072 1.00 0.00 N ATOM 143 CA ASP A 10 6.283 -1.958 -1.048 1.00 0.00 C ATOM 144 C ASP A 10 5.366 -3.136 -0.694 1.00 0.00 C ATOM 145 O ASP A 10 4.140 -3.018 -0.773 1.00 0.00 O ATOM 146 CB ASP A 10 7.109 -2.284 -2.305 1.00 0.00 C ATOM 147 CG ASP A 10 8.339 -3.130 -2.020 1.00 0.00 C ATOM 148 OD1 ASP A 10 9.309 -2.597 -1.440 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.333 -4.323 -2.385 1.00 0.00 O ATOM 0 H ASP A 10 8.148 -1.684 -0.112 1.00 0.00 H new ATOM 0 HA ASP A 10 5.649 -1.097 -1.260 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.475 -2.808 -3.021 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.420 -1.352 -2.777 1.00 0.00 H new ATOM 154 N ARG A 11 5.953 -4.269 -0.304 1.00 0.00 N ATOM 155 CA ARG A 11 5.168 -5.458 0.054 1.00 0.00 C ATOM 156 C ARG A 11 4.431 -5.300 1.392 1.00 0.00 C ATOM 157 O ARG A 11 3.760 -6.234 1.841 1.00 0.00 O ATOM 158 CB ARG A 11 6.070 -6.695 0.101 1.00 0.00 C ATOM 159 CG ARG A 11 6.363 -7.288 -1.269 1.00 0.00 C ATOM 160 CD ARG A 11 7.856 -7.322 -1.557 1.00 0.00 C ATOM 161 NE ARG A 11 8.147 -7.058 -2.966 1.00 0.00 N ATOM 162 CZ ARG A 11 8.066 -7.974 -3.935 1.00 0.00 C ATOM 163 NH1 ARG A 11 7.693 -9.222 -3.658 1.00 0.00 N ATOM 164 NH2 ARG A 11 8.354 -7.639 -5.188 1.00 0.00 N ATOM 0 H ARG A 11 6.963 -4.391 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 11 4.411 -5.581 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.012 -6.430 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.598 -7.455 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.958 -8.299 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.857 -6.701 -2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.362 -6.582 -0.937 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.257 -8.297 -1.280 1.00 0.00 H new ATOM 0 HE ARG A 11 8.430 -6.113 -3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.466 -9.486 -2.699 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.634 -9.914 -4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.636 -6.684 -5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.293 -8.337 -5.929 1.00 0.00 H new ATOM 178 N ASP A 12 4.515 -4.120 2.014 1.00 0.00 N ATOM 179 CA ASP A 12 3.822 -3.879 3.276 1.00 0.00 C ATOM 180 C ASP A 12 2.347 -3.650 3.002 1.00 0.00 C ATOM 181 O ASP A 12 1.490 -3.987 3.818 1.00 0.00 O ATOM 182 CB ASP A 12 4.415 -2.678 4.008 1.00 0.00 C ATOM 183 CG ASP A 12 5.417 -3.085 5.070 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.593 -3.314 4.718 1.00 0.00 O ATOM 185 OD2 ASP A 12 5.027 -3.169 6.253 1.00 0.00 O ATOM 0 H ASP A 12 5.052 -3.326 1.666 1.00 0.00 H new ATOM 0 HA ASP A 12 3.945 -4.753 3.916 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.901 -2.020 3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.611 -2.105 4.471 1.00 0.00 H new ATOM 190 N CYS A 13 2.063 -3.098 1.825 1.00 0.00 N ATOM 191 CA CYS A 13 0.697 -2.851 1.411 1.00 0.00 C ATOM 192 C CYS A 13 0.152 -4.051 0.632 1.00 0.00 C ATOM 193 O CYS A 13 -0.806 -3.917 -0.131 1.00 0.00 O ATOM 194 CB CYS A 13 0.628 -1.587 0.555 1.00 0.00 C ATOM 195 SG CYS A 13 -0.659 -0.411 1.072 1.00 0.00 S ATOM 0 H CYS A 13 2.768 -2.815 1.144 1.00 0.00 H new ATOM 0 HA CYS A 13 0.082 -2.707 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.596 -1.087 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.449 -1.872 -0.482 1.00 0.00 H new ATOM 200 N VAL A 14 0.768 -5.230 0.831 1.00 0.00 N ATOM 201 CA VAL A 14 0.339 -6.450 0.152 1.00 0.00 C ATOM 202 C VAL A 14 -1.167 -6.684 0.321 1.00 0.00 C ATOM 203 O VAL A 14 -1.807 -7.276 -0.548 1.00 0.00 O ATOM 204 CB VAL A 14 1.126 -7.681 0.655 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.631 -8.133 2.023 1.00 0.00 C ATOM 206 CG2 VAL A 14 1.052 -8.813 -0.360 1.00 0.00 C ATOM 0 H VAL A 14 1.563 -5.356 1.457 1.00 0.00 H new ATOM 0 HA VAL A 14 0.550 -6.316 -0.909 1.00 0.00 H new ATOM 0 HB VAL A 14 2.171 -7.392 0.767 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.205 -9.001 2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.758 -7.323 2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.424 -8.399 1.959 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.612 -9.672 0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.011 -9.097 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.480 -8.482 -1.306 1.00 0.00 H new ATOM 216 N MET A 15 -1.730 -6.190 1.432 1.00 0.00 N ATOM 217 CA MET A 15 -3.164 -6.322 1.692 1.00 0.00 C ATOM 218 C MET A 15 -3.973 -5.690 0.553 1.00 0.00 C ATOM 219 O MET A 15 -5.118 -6.070 0.309 1.00 0.00 O ATOM 220 CB MET A 15 -3.532 -5.659 3.025 1.00 0.00 C ATOM 221 CG MET A 15 -4.043 -6.634 4.075 1.00 0.00 C ATOM 222 SD MET A 15 -3.472 -6.226 5.735 1.00 0.00 S ATOM 223 CE MET A 15 -4.239 -7.534 6.690 1.00 0.00 C ATOM 0 H MET A 15 -1.214 -5.698 2.161 1.00 0.00 H new ATOM 0 HA MET A 15 -3.405 -7.383 1.750 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.656 -5.143 3.418 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.294 -4.901 2.845 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.133 -6.639 4.061 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.716 -7.642 3.820 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.978 -7.418 7.742 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.322 -7.480 6.577 1.00 0.00 H new ATOM 0 HE3 MET A 15 -3.884 -8.501 6.333 1.00 0.00 H new ATOM 233 N CYS A 16 -3.358 -4.728 -0.145 1.00 0.00 N ATOM 234 CA CYS A 16 -4.002 -4.047 -1.261 1.00 0.00 C ATOM 235 C CYS A 16 -3.845 -4.859 -2.549 1.00 0.00 C ATOM 236 O CYS A 16 -4.810 -5.040 -3.293 1.00 0.00 O ATOM 237 CB CYS A 16 -3.399 -2.649 -1.444 1.00 0.00 C ATOM 238 SG CYS A 16 -4.503 -1.460 -2.274 1.00 0.00 S ATOM 0 H CYS A 16 -2.410 -4.406 0.049 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.065 -3.949 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.127 -2.253 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.478 -2.736 -2.021 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.904 -0.311 -2.378 1.00 0.00 H new ATOM 243 N GLY A 17 -2.631 -5.353 -2.805 1.00 0.00 N ATOM 244 CA GLY A 17 -2.391 -6.143 -4.005 1.00 0.00 C ATOM 245 C GLY A 17 -1.039 -6.840 -4.006 1.00 0.00 C ATOM 246 O GLY A 17 -0.344 -6.872 -2.988 1.00 0.00 O ATOM 0 H GLY A 17 -1.815 -5.221 -2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.178 -6.891 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.458 -5.494 -4.878 1.00 0.00 H new ATOM 250 N LEU A 18 -0.668 -7.393 -5.160 1.00 0.00 N ATOM 251 CA LEU A 18 0.601 -8.092 -5.321 1.00 0.00 C ATOM 252 C LEU A 18 1.695 -7.138 -5.794 1.00 0.00 C ATOM 253 O LEU A 18 2.002 -7.061 -6.986 1.00 0.00 O ATOM 254 CB LEU A 18 0.457 -9.260 -6.298 1.00 0.00 C ATOM 255 CG LEU A 18 -0.262 -10.492 -5.737 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.771 -10.296 -5.767 1.00 0.00 C ATOM 257 CD2 LEU A 18 0.132 -11.737 -6.518 1.00 0.00 C ATOM 0 H LEU A 18 -1.238 -7.368 -6.005 1.00 0.00 H new ATOM 0 HA LEU A 18 0.889 -8.488 -4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.084 -8.913 -7.178 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.451 -9.559 -6.632 1.00 0.00 H new ATOM 0 HG LEU A 18 0.042 -10.624 -4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.261 -11.182 -5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.037 -9.428 -5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.097 -10.137 -6.795 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.387 -12.603 -6.108 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.143 -11.612 -7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.209 -11.889 -6.441 1.00 0.00 H new ATOM 269 N GLY A 19 2.267 -6.411 -4.848 1.00 0.00 N ATOM 270 CA GLY A 19 3.318 -5.455 -5.160 1.00 0.00 C ATOM 271 C GLY A 19 2.786 -4.040 -5.245 1.00 0.00 C ATOM 272 O GLY A 19 2.488 -3.547 -6.334 1.00 0.00 O ATOM 0 H GLY A 19 2.022 -6.464 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.094 -5.506 -4.396 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.785 -5.725 -6.107 1.00 0.00 H new ATOM 276 N ILE A 20 2.631 -3.401 -4.087 1.00 0.00 N ATOM 277 CA ILE A 20 2.091 -2.049 -4.020 1.00 0.00 C ATOM 278 C ILE A 20 3.151 -1.026 -3.634 1.00 0.00 C ATOM 279 O ILE A 20 4.030 -1.304 -2.822 1.00 0.00 O ATOM 280 CB ILE A 20 0.945 -1.973 -2.989 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.295 -3.343 -2.802 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.087 -0.933 -3.402 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.142 -3.985 -4.102 1.00 0.00 C ATOM 0 H ILE A 20 2.873 -3.801 -3.181 1.00 0.00 H new ATOM 0 HA ILE A 20 1.722 -1.813 -5.018 1.00 0.00 H new ATOM 0 HB ILE A 20 1.368 -1.665 -2.032 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.999 -4.005 -2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.571 -3.240 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.885 -0.898 -2.660 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.389 0.045 -3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.505 -1.201 -4.372 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.595 -4.955 -3.895 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.870 -3.343 -4.598 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.724 -4.120 -4.750 1.00 0.00 H new ATOM 295 N SER A 21 3.039 0.172 -4.201 1.00 0.00 N ATOM 296 CA SER A 21 3.966 1.251 -3.889 1.00 0.00 C ATOM 297 C SER A 21 3.471 1.995 -2.655 1.00 0.00 C ATOM 298 O SER A 21 2.297 2.367 -2.576 1.00 0.00 O ATOM 299 CB SER A 21 4.104 2.213 -5.072 1.00 0.00 C ATOM 300 OG SER A 21 4.022 1.526 -6.310 1.00 0.00 O ATOM 0 H SER A 21 2.316 0.418 -4.877 1.00 0.00 H new ATOM 0 HA SER A 21 4.950 0.827 -3.689 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.321 2.969 -5.021 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.058 2.737 -5.007 1.00 0.00 H new ATOM 0 HG SER A 21 4.112 2.167 -7.046 1.00 0.00 H new ATOM 306 N CYS A 22 4.353 2.191 -1.681 1.00 0.00 N ATOM 307 CA CYS A 22 3.970 2.869 -0.447 1.00 0.00 C ATOM 308 C CYS A 22 4.291 4.360 -0.495 1.00 0.00 C ATOM 309 O CYS A 22 5.431 4.760 -0.738 1.00 0.00 O ATOM 310 CB CYS A 22 4.653 2.219 0.760 1.00 0.00 C ATOM 311 SG CYS A 22 3.749 2.443 2.329 1.00 0.00 S ATOM 0 H CYS A 22 5.328 1.894 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 22 2.890 2.765 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.770 1.152 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.655 2.635 0.866 1.00 0.00 H new ATOM 316 N LYS A 23 3.271 5.169 -0.224 1.00 0.00 N ATOM 317 CA LYS A 23 3.402 6.616 -0.191 1.00 0.00 C ATOM 318 C LYS A 23 3.608 7.061 1.249 1.00 0.00 C ATOM 319 O LYS A 23 4.085 6.272 2.058 1.00 0.00 O ATOM 320 CB LYS A 23 2.153 7.274 -0.796 1.00 0.00 C ATOM 321 CG LYS A 23 2.469 8.385 -1.785 1.00 0.00 C ATOM 322 CD LYS A 23 3.425 7.909 -2.866 1.00 0.00 C ATOM 323 CE LYS A 23 4.734 8.682 -2.836 1.00 0.00 C ATOM 324 NZ LYS A 23 5.648 8.279 -3.943 1.00 0.00 N ATOM 0 H LYS A 23 2.329 4.835 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 23 4.263 6.924 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.557 6.511 -1.297 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.540 7.679 0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.546 8.739 -2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.907 9.231 -1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.626 6.846 -2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.956 8.024 -3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.526 9.750 -2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.230 8.518 -1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.528 8.830 -3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.868 7.266 -3.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.186 8.459 -4.857 1.00 0.00 H new ATOM 338 N ASN A 24 3.253 8.314 1.550 1.00 0.00 N ATOM 339 CA ASN A 24 3.392 8.899 2.888 1.00 0.00 C ATOM 340 C ASN A 24 2.734 8.030 3.972 1.00 0.00 C ATOM 341 O ASN A 24 1.750 8.426 4.600 1.00 0.00 O ATOM 342 CB ASN A 24 2.791 10.315 2.911 1.00 0.00 C ATOM 343 CG ASN A 24 3.267 11.138 4.099 1.00 0.00 C ATOM 344 OD1 ASN A 24 3.344 10.645 5.225 1.00 0.00 O ATOM 345 ND2 ASN A 24 3.588 12.406 3.854 1.00 0.00 N ATOM 0 H ASN A 24 2.857 8.958 0.865 1.00 0.00 H new ATOM 0 HA ASN A 24 4.458 8.950 3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.054 10.832 1.988 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.704 10.243 2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.911 13.006 4.613 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.511 12.778 2.907 1.00 0.00 H new ATOM 352 N GLY A 25 3.290 6.842 4.163 1.00 0.00 N ATOM 353 CA GLY A 25 2.779 5.901 5.143 1.00 0.00 C ATOM 354 C GLY A 25 1.489 5.228 4.706 1.00 0.00 C ATOM 355 O GLY A 25 0.787 4.645 5.534 1.00 0.00 O ATOM 0 H GLY A 25 4.103 6.507 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.534 5.138 5.333 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.609 6.423 6.085 1.00 0.00 H new ATOM 359 N TYR A 26 1.167 5.300 3.410 1.00 0.00 N ATOM 360 CA TYR A 26 -0.065 4.686 2.911 1.00 0.00 C ATOM 361 C TYR A 26 0.112 4.077 1.523 1.00 0.00 C ATOM 362 O TYR A 26 1.195 4.127 0.941 1.00 0.00 O ATOM 363 CB TYR A 26 -1.199 5.715 2.894 1.00 0.00 C ATOM 364 CG TYR A 26 -1.666 6.113 4.276 1.00 0.00 C ATOM 365 CD1 TYR A 26 -2.164 5.162 5.157 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.605 7.433 4.701 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.587 5.514 6.422 1.00 0.00 C ATOM 368 CE2 TYR A 26 -2.027 7.794 5.967 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.517 6.831 6.824 1.00 0.00 C ATOM 370 OH TYR A 26 -2.939 7.186 8.084 1.00 0.00 O ATOM 0 H TYR A 26 1.731 5.768 2.701 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.320 3.874 3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.865 6.605 2.361 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -2.042 5.307 2.337 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.221 4.129 4.846 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.222 8.190 4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.971 4.761 7.094 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.973 8.825 6.283 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.821 8.151 8.209 1.00 0.00 H new ATOM 380 N CYS A 27 -0.969 3.490 1.011 1.00 0.00 N ATOM 381 CA CYS A 27 -0.965 2.847 -0.299 1.00 0.00 C ATOM 382 C CYS A 27 -1.114 3.862 -1.429 1.00 0.00 C ATOM 383 O CYS A 27 -1.850 4.842 -1.309 1.00 0.00 O ATOM 384 CB CYS A 27 -2.101 1.822 -0.381 1.00 0.00 C ATOM 385 SG CYS A 27 -1.546 0.114 -0.675 1.00 0.00 S ATOM 0 H CYS A 27 -1.868 3.448 1.491 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.003 2.348 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.670 1.852 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.781 2.114 -1.181 1.00 0.00 H new ATOM 390 N GLN A 28 -0.419 3.602 -2.535 1.00 0.00 N ATOM 391 CA GLN A 28 -0.476 4.468 -3.709 1.00 0.00 C ATOM 392 C GLN A 28 -1.582 4.007 -4.658 1.00 0.00 C ATOM 393 O GLN A 28 -2.465 4.782 -5.028 1.00 0.00 O ATOM 394 CB GLN A 28 0.868 4.458 -4.444 1.00 0.00 C ATOM 395 CG GLN A 28 1.738 5.666 -4.150 1.00 0.00 C ATOM 396 CD GLN A 28 2.980 5.713 -5.021 1.00 0.00 C ATOM 397 OE1 GLN A 28 4.083 5.169 -4.516 1.00 0.00 O flip ATOM 398 NE2 GLN A 28 2.951 6.235 -6.135 1.00 0.00 N flip ATOM 0 H GLN A 28 0.193 2.793 -2.642 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.693 5.483 -3.375 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.413 3.555 -4.171 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.684 4.408 -5.517 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.156 6.575 -4.303 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.034 5.650 -3.101 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.083 6.641 -6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.794 6.261 -6.708 1.00 0.00 H new ATOM 407 N GLY A 29 -1.511 2.734 -5.046 1.00 0.00 N ATOM 408 CA GLY A 29 -2.485 2.153 -5.951 1.00 0.00 C ATOM 409 C GLY A 29 -2.120 0.725 -6.310 1.00 0.00 C ATOM 410 O GLY A 29 -1.228 0.495 -7.128 1.00 0.00 O ATOM 0 H GLY A 29 -0.783 2.088 -4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.472 2.173 -5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.546 2.754 -6.858 1.00 0.00 H new