USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 24 ASN : amide:sc= -4.38! K(o=-10!,f=-2.5) USER MOD Set 1.2: A 28 ASN : amide:sc= -5.66! C(o=-10!,f=-2.5!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.397 X(o=-0.4,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.521) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0399) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -7.697 14.928 -8.906 1.00 0.00 N ATOM 53 CA VAL A 5 -7.495 13.707 -9.677 1.00 0.00 C ATOM 54 C VAL A 5 -6.462 12.803 -9.013 1.00 0.00 C ATOM 55 O VAL A 5 -6.539 11.578 -9.111 1.00 0.00 O ATOM 56 CB VAL A 5 -7.040 14.020 -11.114 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.720 14.776 -11.104 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.923 12.739 -11.927 1.00 0.00 C ATOM 0 HA VAL A 5 -8.455 13.192 -9.712 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.791 14.655 -11.584 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.415 14.988 -12.129 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.841 15.713 -10.560 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.957 14.169 -10.616 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.600 12.979 -12.940 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.193 12.078 -11.461 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.892 12.241 -11.963 1.00 0.00 H new ATOM 68 N PHE A 6 -5.495 13.415 -8.338 1.00 0.00 N ATOM 69 CA PHE A 6 -4.445 12.666 -7.658 1.00 0.00 C ATOM 70 C PHE A 6 -5.039 11.711 -6.626 1.00 0.00 C ATOM 71 O PHE A 6 -4.414 10.719 -6.248 1.00 0.00 O ATOM 72 CB PHE A 6 -3.464 13.623 -6.978 1.00 0.00 C ATOM 73 CG PHE A 6 -2.481 12.934 -6.076 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.077 11.634 -6.334 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.962 13.586 -4.968 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.173 10.997 -5.505 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.057 12.954 -4.137 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.663 11.657 -4.405 1.00 0.00 C ATOM 0 H PHE A 6 -5.417 14.428 -8.247 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.910 12.079 -8.405 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.918 14.175 -7.743 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.026 14.355 -6.398 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.473 11.112 -7.193 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.268 14.599 -4.752 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.866 9.984 -5.718 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.658 13.473 -3.278 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.043 11.161 -3.755 1.00 0.00 H new ATOM 88 N THR A 7 -6.250 12.019 -6.173 1.00 0.00 N ATOM 89 CA THR A 7 -6.929 11.191 -5.184 1.00 0.00 C ATOM 90 C THR A 7 -7.005 9.739 -5.641 1.00 0.00 C ATOM 91 O THR A 7 -6.816 8.817 -4.847 1.00 0.00 O ATOM 92 CB THR A 7 -8.354 11.705 -4.904 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.302 12.853 -4.050 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.202 10.621 -4.255 1.00 0.00 C ATOM 0 H THR A 7 -6.781 12.836 -6.475 1.00 0.00 H new ATOM 0 HA THR A 7 -6.343 11.250 -4.267 1.00 0.00 H new ATOM 0 HB THR A 7 -8.811 11.981 -5.855 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.212 13.174 -3.878 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.204 11.007 -4.067 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.264 9.760 -4.921 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.746 10.318 -3.312 1.00 0.00 H new ATOM 102 N ASP A 8 -7.282 9.542 -6.925 1.00 0.00 N ATOM 103 CA ASP A 8 -7.382 8.201 -7.489 1.00 0.00 C ATOM 104 C ASP A 8 -6.022 7.509 -7.490 1.00 0.00 C ATOM 105 O ASP A 8 -5.911 6.337 -7.136 1.00 0.00 O ATOM 106 CB ASP A 8 -7.938 8.263 -8.913 1.00 0.00 C ATOM 107 CG ASP A 8 -9.028 9.305 -9.064 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.775 9.529 -8.088 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.133 9.899 -10.158 1.00 0.00 O ATOM 0 H ASP A 8 -7.441 10.294 -7.595 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.064 7.622 -6.866 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.128 8.486 -9.607 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.333 7.285 -9.188 1.00 0.00 H new ATOM 114 N ASN A 9 -4.991 8.245 -7.892 1.00 0.00 N ATOM 115 CA ASN A 9 -3.638 7.702 -7.941 1.00 0.00 C ATOM 116 C ASN A 9 -3.107 7.436 -6.536 1.00 0.00 C ATOM 117 O ASN A 9 -2.405 6.452 -6.302 1.00 0.00 O ATOM 118 CB ASN A 9 -2.705 8.666 -8.676 1.00 0.00 C ATOM 119 CG ASN A 9 -2.622 8.371 -10.162 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.548 8.436 -10.759 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.759 8.044 -10.764 1.00 0.00 N ATOM 0 H ASN A 9 -5.066 9.218 -8.188 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.673 6.757 -8.482 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.055 9.688 -8.530 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.708 8.605 -8.240 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.766 7.834 -11.762 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.626 8.003 -10.228 1.00 0.00 H new ATOM 128 N TYR A 10 -3.448 8.319 -5.604 1.00 0.00 N ATOM 129 CA TYR A 10 -3.005 8.181 -4.222 1.00 0.00 C ATOM 130 C TYR A 10 -3.732 7.032 -3.528 1.00 0.00 C ATOM 131 O TYR A 10 -3.118 6.220 -2.835 1.00 0.00 O ATOM 132 CB TYR A 10 -3.241 9.484 -3.456 1.00 0.00 C ATOM 133 CG TYR A 10 -3.610 9.275 -2.005 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.749 8.616 -1.136 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.821 9.736 -1.502 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.082 8.423 0.190 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.162 9.548 -0.177 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.290 8.891 0.665 1.00 0.00 C ATOM 139 OH TYR A 10 -4.626 8.700 1.986 1.00 0.00 O ATOM 0 H TYR A 10 -4.030 9.138 -5.781 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.938 7.960 -4.230 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.340 10.095 -3.509 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.036 10.045 -3.947 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.803 8.248 -1.504 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.507 10.250 -2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.401 7.909 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.107 9.914 0.198 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.508 9.090 2.159 1.00 0.00 H new ATOM 149 N THR A 11 -5.046 6.969 -3.721 1.00 0.00 N ATOM 150 CA THR A 11 -5.858 5.922 -3.116 1.00 0.00 C ATOM 151 C THR A 11 -5.420 4.542 -3.593 1.00 0.00 C ATOM 152 O THR A 11 -5.347 3.597 -2.806 1.00 0.00 O ATOM 153 CB THR A 11 -7.352 6.113 -3.437 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.151 5.681 -2.330 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.742 5.335 -4.685 1.00 0.00 C ATOM 0 H THR A 11 -5.570 7.632 -4.292 1.00 0.00 H new ATOM 0 HA THR A 11 -5.714 5.994 -2.038 1.00 0.00 H new ATOM 0 HB THR A 11 -7.528 7.173 -3.619 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.099 5.808 -2.542 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.802 5.486 -4.891 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.154 5.687 -5.532 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.550 4.274 -4.527 1.00 0.00 H new ATOM 163 N ARG A 12 -5.129 4.432 -4.885 1.00 0.00 N ATOM 164 CA ARG A 12 -4.699 3.166 -5.466 1.00 0.00 C ATOM 165 C ARG A 12 -3.275 2.826 -5.035 1.00 0.00 C ATOM 166 O ARG A 12 -2.910 1.654 -4.927 1.00 0.00 O ATOM 167 CB ARG A 12 -4.779 3.228 -6.992 1.00 0.00 C ATOM 168 CG ARG A 12 -4.005 4.388 -7.597 1.00 0.00 C ATOM 169 CD ARG A 12 -2.552 4.016 -7.850 1.00 0.00 C ATOM 170 NE ARG A 12 -2.403 3.163 -9.027 1.00 0.00 N ATOM 171 CZ ARG A 12 -1.288 2.503 -9.319 1.00 0.00 C ATOM 172 NH1 ARG A 12 -0.230 2.596 -8.524 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.229 1.747 -10.408 1.00 0.00 N ATOM 0 H ARG A 12 -5.183 5.204 -5.549 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.367 2.384 -5.105 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.399 2.294 -7.405 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.825 3.306 -7.289 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.473 4.690 -8.534 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.051 5.246 -6.927 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.963 4.924 -7.983 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.152 3.502 -6.976 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.198 3.069 -9.659 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.271 3.176 -7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.625 2.088 -8.751 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.040 1.672 -11.022 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.372 1.241 -10.631 1.00 0.00 H new ATOM 187 N LEU A 13 -2.475 3.857 -4.789 1.00 0.00 N ATOM 188 CA LEU A 13 -1.090 3.669 -4.370 1.00 0.00 C ATOM 189 C LEU A 13 -1.021 3.154 -2.936 1.00 0.00 C ATOM 190 O LEU A 13 -0.118 2.397 -2.580 1.00 0.00 O ATOM 191 CB LEU A 13 -0.316 4.983 -4.490 1.00 0.00 C ATOM 192 CG LEU A 13 1.195 4.856 -4.684 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.902 6.116 -4.208 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.727 3.634 -3.950 1.00 0.00 C ATOM 0 H LEU A 13 -2.761 4.832 -4.872 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.636 2.927 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.724 5.546 -5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.499 5.572 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 13 1.396 4.731 -5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.977 6.007 -4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.543 6.972 -4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.693 6.272 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.804 3.560 -4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.514 3.728 -2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.244 2.737 -4.339 1.00 0.00 H new ATOM 206 N ARG A 14 -1.982 3.569 -2.117 1.00 0.00 N ATOM 207 CA ARG A 14 -2.031 3.149 -0.721 1.00 0.00 C ATOM 208 C ARG A 14 -2.074 1.628 -0.613 1.00 0.00 C ATOM 209 O ARG A 14 -1.672 1.055 0.400 1.00 0.00 O ATOM 210 CB ARG A 14 -3.251 3.756 -0.027 1.00 0.00 C ATOM 211 CG ARG A 14 -4.494 2.884 -0.108 1.00 0.00 C ATOM 212 CD ARG A 14 -5.757 3.690 0.154 1.00 0.00 C ATOM 213 NE ARG A 14 -6.106 3.715 1.572 1.00 0.00 N ATOM 214 CZ ARG A 14 -5.552 4.544 2.450 1.00 0.00 C ATOM 215 NH1 ARG A 14 -4.628 5.410 2.058 1.00 0.00 N ATOM 216 NH2 ARG A 14 -5.923 4.507 3.723 1.00 0.00 N ATOM 0 H ARG A 14 -2.737 4.196 -2.396 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.127 3.505 -0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.011 3.935 1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.468 4.726 -0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.553 2.423 -1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.420 2.075 0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.616 4.710 -0.203 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.583 3.264 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.813 3.061 1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.341 5.441 1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.205 6.045 2.735 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.634 3.842 4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.498 5.144 4.397 1.00 0.00 H new ATOM 286 N ALA A 18 0.600 -2.266 1.156 1.00 0.00 N ATOM 287 CA ALA A 18 0.218 -3.554 1.721 1.00 0.00 C ATOM 288 C ALA A 18 1.276 -4.615 1.436 1.00 0.00 C ATOM 289 O ALA A 18 1.745 -5.299 2.345 1.00 0.00 O ATOM 290 CB ALA A 18 -1.132 -3.991 1.172 1.00 0.00 C ATOM 0 HA ALA A 18 0.139 -3.439 2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.405 -4.955 1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.888 -3.250 1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.072 -4.082 0.087 1.00 0.00 H new ATOM 296 N VAL A 19 1.648 -4.746 0.166 1.00 0.00 N ATOM 297 CA VAL A 19 2.651 -5.724 -0.239 1.00 0.00 C ATOM 298 C VAL A 19 4.036 -5.328 0.260 1.00 0.00 C ATOM 299 O VAL A 19 4.761 -6.146 0.828 1.00 0.00 O ATOM 300 CB VAL A 19 2.695 -5.881 -1.770 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.083 -6.307 -2.224 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.644 -6.880 -2.233 1.00 0.00 C ATOM 0 H VAL A 19 1.270 -4.188 -0.599 1.00 0.00 H new ATOM 0 HA VAL A 19 2.365 -6.676 0.208 1.00 0.00 H new ATOM 0 HB VAL A 19 2.471 -4.915 -2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.094 -6.413 -3.309 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.811 -5.553 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.339 -7.261 -1.764 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.689 -6.979 -3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.835 -7.849 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.654 -6.528 -1.941 1.00 0.00 H new ATOM 312 N LYS A 20 4.399 -4.068 0.045 1.00 0.00 N ATOM 313 CA LYS A 20 5.698 -3.562 0.474 1.00 0.00 C ATOM 314 C LYS A 20 5.914 -3.812 1.963 1.00 0.00 C ATOM 315 O LYS A 20 7.042 -4.022 2.410 1.00 0.00 O ATOM 316 CB LYS A 20 5.807 -2.065 0.176 1.00 0.00 C ATOM 317 CG LYS A 20 5.354 -1.181 1.326 1.00 0.00 C ATOM 318 CD LYS A 20 5.396 0.290 0.948 1.00 0.00 C ATOM 319 CE LYS A 20 6.746 0.911 1.270 1.00 0.00 C ATOM 320 NZ LYS A 20 7.693 0.803 0.125 1.00 0.00 N ATOM 0 H LYS A 20 3.812 -3.378 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 20 6.470 -4.095 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.842 -1.826 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.209 -1.834 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.340 -1.454 1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.993 -1.353 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.189 0.399 -0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.611 0.826 1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.610 1.960 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.174 0.418 2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.573 0.350 0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.262 0.230 -0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.906 1.753 -0.241 1.00 0.00 H new ATOM 334 N LYS A 21 4.827 -3.790 2.726 1.00 0.00 N ATOM 335 CA LYS A 21 4.897 -4.017 4.165 1.00 0.00 C ATOM 336 C LYS A 21 5.391 -5.427 4.469 1.00 0.00 C ATOM 337 O LYS A 21 6.346 -5.612 5.224 1.00 0.00 O ATOM 338 CB LYS A 21 3.524 -3.797 4.804 1.00 0.00 C ATOM 339 CG LYS A 21 3.504 -4.043 6.302 1.00 0.00 C ATOM 340 CD LYS A 21 3.165 -5.489 6.625 1.00 0.00 C ATOM 341 CE LYS A 21 1.686 -5.775 6.414 1.00 0.00 C ATOM 342 NZ LYS A 21 1.428 -7.225 6.197 1.00 0.00 N ATOM 0 H LYS A 21 3.886 -3.617 2.372 1.00 0.00 H new ATOM 0 HA LYS A 21 5.605 -3.304 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.201 -2.775 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.800 -4.457 4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.477 -3.793 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.773 -3.384 6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.758 -6.152 5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.435 -5.705 7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.122 -5.431 7.281 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.325 -5.209 5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.415 -7.421 6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.710 -7.487 5.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.978 -7.782 6.881 1.00 0.00 H new ATOM 356 N TYR A 22 4.735 -6.419 3.877 1.00 0.00 N ATOM 357 CA TYR A 22 5.107 -7.814 4.086 1.00 0.00 C ATOM 358 C TYR A 22 6.407 -8.146 3.359 1.00 0.00 C ATOM 359 O TYR A 22 7.333 -8.708 3.944 1.00 0.00 O ATOM 360 CB TYR A 22 3.989 -8.740 3.605 1.00 0.00 C ATOM 361 CG TYR A 22 4.169 -9.216 2.181 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.236 -10.035 1.832 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.273 -8.847 1.185 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.405 -10.473 0.532 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.433 -9.281 -0.116 1.00 0.00 C ATOM 366 CZ TYR A 22 4.501 -10.093 -0.438 1.00 0.00 C ATOM 367 OH TYR A 22 4.665 -10.526 -1.734 1.00 0.00 O ATOM 0 H TYR A 22 3.943 -6.283 3.249 1.00 0.00 H new ATOM 0 HA TYR A 22 5.260 -7.966 5.154 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.936 -9.606 4.265 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.036 -8.218 3.687 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.945 -10.334 2.589 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.437 -8.210 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.240 -11.109 0.277 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.726 -8.986 -0.877 1.00 0.00 H new ATOM 0 HH TYR A 22 3.942 -10.170 -2.292 1.00 0.00 H new ATOM 377 N LEU A 23 6.467 -7.794 2.080 1.00 0.00 N ATOM 378 CA LEU A 23 7.653 -8.052 1.270 1.00 0.00 C ATOM 379 C LEU A 23 8.892 -7.431 1.906 1.00 0.00 C ATOM 380 O LEU A 23 9.999 -7.950 1.769 1.00 0.00 O ATOM 381 CB LEU A 23 7.460 -7.501 -0.143 1.00 0.00 C ATOM 382 CG LEU A 23 8.564 -6.579 -0.661 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.352 -6.266 -2.134 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.615 -5.296 0.157 1.00 0.00 C ATOM 0 H LEU A 23 5.709 -7.329 1.581 1.00 0.00 H new ATOM 0 HA LEU A 23 7.798 -9.131 1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.365 -8.342 -0.830 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.516 -6.957 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 23 9.519 -7.093 -0.554 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.148 -5.609 -2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.367 -7.192 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.389 -5.773 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.407 -4.652 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.658 -4.779 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.817 -5.538 1.201 1.00 0.00 H new ATOM 396 N ASN A 24 8.698 -6.317 2.604 1.00 0.00 N ATOM 397 CA ASN A 24 9.800 -5.625 3.262 1.00 0.00 C ATOM 398 C ASN A 24 10.312 -6.428 4.454 1.00 0.00 C ATOM 399 O ASN A 24 11.503 -6.409 4.762 1.00 0.00 O ATOM 400 CB ASN A 24 9.355 -4.235 3.723 1.00 0.00 C ATOM 401 CG ASN A 24 10.410 -3.538 4.560 1.00 0.00 C ATOM 402 OD1 ASN A 24 10.178 -3.207 5.722 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.578 -3.312 3.970 1.00 0.00 N ATOM 0 H ASN A 24 7.788 -5.874 2.729 1.00 0.00 H new ATOM 0 HA ASN A 24 10.611 -5.519 2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.124 -3.623 2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.436 -4.324 4.302 1.00 0.00 H new ATOM 0 HD21 ASN A 24 12.327 -2.847 4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.726 -3.604 3.004 1.00 0.00 H new ATOM 410 N SER A 25 9.403 -7.134 5.119 1.00 0.00 N ATOM 411 CA SER A 25 9.762 -7.942 6.279 1.00 0.00 C ATOM 412 C SER A 25 10.441 -9.239 5.848 1.00 0.00 C ATOM 413 O SER A 25 11.322 -9.750 6.541 1.00 0.00 O ATOM 414 CB SER A 25 8.518 -8.257 7.112 1.00 0.00 C ATOM 415 OG SER A 25 8.872 -8.692 8.413 1.00 0.00 O ATOM 0 H SER A 25 8.413 -7.163 4.875 1.00 0.00 H new ATOM 0 HA SER A 25 10.463 -7.370 6.887 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.888 -7.370 7.181 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.929 -9.028 6.615 1.00 0.00 H new ATOM 0 HG SER A 25 8.059 -8.885 8.926 1.00 0.00 H new ATOM 421 N ILE A 26 10.025 -9.764 4.701 1.00 0.00 N ATOM 422 CA ILE A 26 10.593 -11.000 4.178 1.00 0.00 C ATOM 423 C ILE A 26 11.634 -10.714 3.101 1.00 0.00 C ATOM 424 O ILE A 26 12.778 -11.161 3.193 1.00 0.00 O ATOM 425 CB ILE A 26 9.503 -11.917 3.591 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.079 -12.769 2.458 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.327 -11.090 3.094 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.918 -12.144 1.090 1.00 0.00 C ATOM 0 H ILE A 26 9.297 -9.353 4.116 1.00 0.00 H new ATOM 0 HA ILE A 26 11.070 -11.507 5.017 1.00 0.00 H new ATOM 0 HB ILE A 26 9.147 -12.583 4.377 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.138 -12.942 2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.591 -13.744 2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.565 -11.752 2.682 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.905 -10.523 3.923 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.667 -10.402 2.320 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.349 -12.803 0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.859 -11.996 0.880 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.430 -11.182 1.067 1.00 0.00 H new ATOM 440 N LEU A 27 11.232 -9.963 2.081 1.00 0.00 N ATOM 441 CA LEU A 27 12.130 -9.614 0.987 1.00 0.00 C ATOM 442 C LEU A 27 13.266 -8.722 1.478 1.00 0.00 C ATOM 443 O LEU A 27 14.391 -8.807 0.989 1.00 0.00 O ATOM 444 CB LEU A 27 11.357 -8.907 -0.128 1.00 0.00 C ATOM 445 CG LEU A 27 11.872 -9.133 -1.550 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.729 -9.060 -2.550 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.951 -8.117 -1.895 1.00 0.00 C ATOM 0 H LEU A 27 10.289 -9.584 1.989 1.00 0.00 H new ATOM 0 HA LEU A 27 12.560 -10.536 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.317 -9.231 -0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.366 -7.836 0.074 1.00 0.00 H new ATOM 0 HG LEU A 27 12.310 -10.130 -1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.115 -9.223 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.991 -9.827 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.261 -8.077 -2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.305 -8.293 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.539 -7.110 -1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.783 -8.218 -1.198 1.00 0.00 H new ATOM 459 N ASN A 28 12.962 -7.867 2.450 1.00 0.00 N ATOM 460 CA ASN A 28 13.958 -6.960 3.009 1.00 0.00 C ATOM 461 C ASN A 28 14.174 -7.238 4.494 1.00 0.00 C ATOM 462 O ASN A 28 14.822 -6.460 5.193 1.00 0.00 O ATOM 463 CB ASN A 28 13.525 -5.507 2.808 1.00 0.00 C ATOM 464 CG ASN A 28 14.350 -4.538 3.632 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.405 -4.076 3.195 1.00 0.00 O ATOM 466 ND2 ASN A 28 13.874 -4.226 4.832 1.00 0.00 N ATOM 0 H ASN A 28 12.035 -7.784 2.866 1.00 0.00 H new ATOM 0 HA ASN A 28 14.899 -7.127 2.486 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.612 -5.248 1.753 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.474 -5.404 3.076 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.387 -3.580 5.432 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.996 -4.633 5.154 1.00 0.00 H new ATOM 473 N GLY A 29 13.626 -8.353 4.968 1.00 0.00 N ATOM 474 CA GLY A 29 13.770 -8.714 6.366 1.00 0.00 C ATOM 475 C GLY A 29 13.821 -10.214 6.575 1.00 0.00 C ATOM 476 O GLY A 29 14.855 -10.759 6.962 1.00 0.00 O ATOM 0 H GLY A 29 13.085 -9.012 4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.680 -8.264 6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.936 -8.299 6.933 1.00 0.00 H new