USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 6 SER OG : rot -175:sc= 1.2 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -145:sc= -0.436 (180deg=-1.94!) USER MOD Set 1.3: A 10 TYR OH : rot -87:sc= 0.301 USER MOD Set 1.4: A 21 ASN : amide:sc= -0.627 K(o=0.44,f=-1.6) USER MOD Single : A 1 VAL N :NH3+ -115:sc= -0.719 (180deg=-0.853) USER MOD Single : A 2 SER OG : rot 180:sc= -0.151 USER MOD Single : A 4 THR OG1 : rot 99:sc= 0.108 USER MOD Single : A 15 LYS NZ :NH3+ -137:sc= -3.39! (180deg=-6.51!) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.117 F(o=-1.4,f=-0.12) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= -0.11 (180deg=-0.726) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= -0.0545 (180deg=-0.232) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.168 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.610 -0.070 -0.708 1.00 1.00 N ATOM 2 CA VAL A 1 2.952 0.508 -0.972 1.00 1.00 C ATOM 3 C VAL A 1 3.970 -0.611 -1.198 1.00 1.00 C ATOM 4 O VAL A 1 4.966 -0.729 -0.509 1.00 1.00 O ATOM 5 CB VAL A 1 3.377 1.408 0.233 1.00 1.00 C ATOM 6 CG1 VAL A 1 2.418 2.614 0.326 1.00 1.00 C ATOM 7 CG2 VAL A 1 3.313 0.626 1.577 1.00 1.00 C ATOM 0 H1 VAL A 1 0.962 0.191 -1.479 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.683 -1.106 -0.653 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.244 0.300 0.192 1.00 1.00 H new ATOM 0 HA VAL A 1 2.914 1.121 -1.873 1.00 1.00 H new ATOM 0 HB VAL A 1 4.403 1.734 0.065 1.00 1.00 H new ATOM 0 HG11 VAL A 1 2.709 3.246 1.165 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.468 3.191 -0.598 1.00 1.00 H new ATOM 0 HG13 VAL A 1 1.399 2.258 0.476 1.00 1.00 H new ATOM 0 HG21 VAL A 1 3.615 1.281 2.394 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.294 0.279 1.748 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.985 -0.231 1.532 1.00 1.00 H new ATOM 19 N SER A 2 3.660 -1.411 -2.192 1.00 1.00 N ATOM 20 CA SER A 2 4.514 -2.581 -2.583 1.00 1.00 C ATOM 21 C SER A 2 6.005 -2.277 -2.507 1.00 1.00 C ATOM 22 O SER A 2 6.476 -1.326 -3.102 1.00 1.00 O ATOM 23 CB SER A 2 4.162 -3.002 -4.019 1.00 1.00 C ATOM 24 OG SER A 2 2.780 -3.319 -3.970 1.00 1.00 O ATOM 0 H SER A 2 2.824 -1.298 -2.766 1.00 1.00 H new ATOM 0 HA SER A 2 4.309 -3.383 -1.874 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.359 -2.198 -4.728 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.755 -3.860 -4.337 1.00 1.00 H new ATOM 0 HG SER A 2 2.477 -3.598 -4.859 1.00 1.00 H new ATOM 30 N CYS A 3 6.696 -3.106 -1.761 1.00 1.00 N ATOM 31 CA CYS A 3 8.178 -2.913 -1.603 1.00 1.00 C ATOM 32 C CYS A 3 8.916 -4.198 -2.006 1.00 1.00 C ATOM 33 O CYS A 3 8.300 -5.110 -2.525 1.00 1.00 O ATOM 34 CB CYS A 3 8.416 -2.559 -0.149 1.00 1.00 C ATOM 35 SG CYS A 3 7.760 -3.818 0.944 1.00 1.00 S ATOM 0 H CYS A 3 6.305 -3.902 -1.258 1.00 1.00 H new ATOM 0 HA CYS A 3 8.557 -2.118 -2.246 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.485 -2.442 0.029 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.948 -1.600 0.075 1.00 1.00 H new ATOM 40 N THR A 4 10.203 -4.251 -1.763 1.00 1.00 N ATOM 41 CA THR A 4 10.989 -5.477 -2.129 1.00 1.00 C ATOM 42 C THR A 4 11.553 -6.123 -0.858 1.00 1.00 C ATOM 43 O THR A 4 11.467 -7.323 -0.684 1.00 1.00 O ATOM 44 CB THR A 4 12.139 -5.060 -3.069 1.00 1.00 C ATOM 45 OG1 THR A 4 11.495 -4.405 -4.151 1.00 1.00 O ATOM 46 CG2 THR A 4 12.806 -6.289 -3.718 1.00 1.00 C ATOM 0 H THR A 4 10.744 -3.503 -1.329 1.00 1.00 H new ATOM 0 HA THR A 4 10.348 -6.200 -2.633 1.00 1.00 H new ATOM 0 HB THR A 4 12.876 -4.477 -2.517 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.540 -3.435 -4.020 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.612 -5.961 -4.374 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.212 -6.936 -2.940 1.00 1.00 H new ATOM 0 HG23 THR A 4 12.066 -6.840 -4.299 1.00 1.00 H new ATOM 54 N GLY A 5 12.114 -5.294 -0.025 1.00 1.00 N ATOM 55 CA GLY A 5 12.710 -5.764 1.254 1.00 1.00 C ATOM 56 C GLY A 5 12.553 -4.705 2.349 1.00 1.00 C ATOM 57 O GLY A 5 12.022 -3.635 2.124 1.00 1.00 O ATOM 0 H GLY A 5 12.186 -4.289 -0.181 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.228 -6.690 1.566 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.767 -5.988 1.107 1.00 1.00 H new ATOM 61 N SER A 6 13.030 -5.035 3.522 1.00 1.00 N ATOM 62 CA SER A 6 12.940 -4.078 4.667 1.00 1.00 C ATOM 63 C SER A 6 13.762 -2.853 4.231 1.00 1.00 C ATOM 64 O SER A 6 13.342 -1.726 4.394 1.00 1.00 O ATOM 65 CB SER A 6 13.531 -4.751 5.913 1.00 1.00 C ATOM 66 OG SER A 6 13.357 -3.793 6.947 1.00 1.00 O ATOM 0 H SER A 6 13.478 -5.926 3.737 1.00 1.00 H new ATOM 0 HA SER A 6 11.920 -3.784 4.914 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.015 -5.683 6.144 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.584 -4.996 5.771 1.00 1.00 H new ATOM 0 HG SER A 6 13.787 -4.115 7.767 1.00 1.00 H new ATOM 72 N LYS A 7 14.920 -3.138 3.686 1.00 1.00 N ATOM 73 CA LYS A 7 15.865 -2.086 3.190 1.00 1.00 C ATOM 74 C LYS A 7 15.158 -1.199 2.154 1.00 1.00 C ATOM 75 O LYS A 7 15.458 -0.029 2.022 1.00 1.00 O ATOM 76 CB LYS A 7 17.085 -2.792 2.571 1.00 1.00 C ATOM 77 CG LYS A 7 18.118 -3.268 3.641 1.00 1.00 C ATOM 78 CD LYS A 7 17.536 -4.174 4.771 1.00 1.00 C ATOM 79 CE LYS A 7 16.940 -3.324 5.921 1.00 1.00 C ATOM 80 NZ LYS A 7 16.580 -4.192 7.078 1.00 1.00 N ATOM 0 H LYS A 7 15.261 -4.091 3.560 1.00 1.00 H new ATOM 0 HA LYS A 7 16.193 -1.445 4.009 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.746 -3.651 1.992 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.577 -2.113 1.875 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.916 -3.813 3.136 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.573 -2.390 4.100 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.764 -4.824 4.358 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.321 -4.821 5.163 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.661 -2.570 6.235 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.056 -2.793 5.568 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 15.724 -3.821 7.537 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.402 -5.160 6.743 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.363 -4.201 7.762 1.00 1.00 H new ATOM 94 N ASP A 8 14.234 -1.799 1.444 1.00 1.00 N ATOM 95 CA ASP A 8 13.456 -1.057 0.406 1.00 1.00 C ATOM 96 C ASP A 8 12.551 -0.107 1.200 1.00 1.00 C ATOM 97 O ASP A 8 12.426 1.050 0.893 1.00 1.00 O ATOM 98 CB ASP A 8 12.611 -2.060 -0.388 1.00 1.00 C ATOM 99 CG ASP A 8 11.915 -1.409 -1.595 1.00 1.00 C ATOM 100 OD1 ASP A 8 11.075 -0.557 -1.353 1.00 1.00 O ATOM 101 OD2 ASP A 8 12.259 -1.804 -2.697 1.00 1.00 O ATOM 0 H ASP A 8 13.984 -2.783 1.542 1.00 1.00 H new ATOM 0 HA ASP A 8 14.087 -0.517 -0.300 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.247 -2.874 -0.734 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.860 -2.499 0.269 1.00 1.00 H new ATOM 106 N CYS A 9 11.959 -0.686 2.212 1.00 1.00 N ATOM 107 CA CYS A 9 11.031 0.059 3.112 1.00 1.00 C ATOM 108 C CYS A 9 11.737 1.084 4.026 1.00 1.00 C ATOM 109 O CYS A 9 11.076 1.847 4.706 1.00 1.00 O ATOM 110 CB CYS A 9 10.274 -0.929 3.964 1.00 1.00 C ATOM 111 SG CYS A 9 8.878 -0.300 4.922 1.00 1.00 S ATOM 0 H CYS A 9 12.084 -1.668 2.457 1.00 1.00 H new ATOM 0 HA CYS A 9 10.360 0.629 2.469 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.906 -1.723 3.314 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.980 -1.386 4.657 1.00 1.00 H new ATOM 116 N TYR A 10 13.049 1.088 4.024 1.00 1.00 N ATOM 117 CA TYR A 10 13.834 2.050 4.873 1.00 1.00 C ATOM 118 C TYR A 10 13.742 3.498 4.385 1.00 1.00 C ATOM 119 O TYR A 10 13.773 4.413 5.183 1.00 1.00 O ATOM 120 CB TYR A 10 15.293 1.610 4.882 1.00 1.00 C ATOM 121 CG TYR A 10 15.566 0.605 6.031 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.586 -0.220 6.536 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.831 0.540 6.585 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.864 -1.099 7.560 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.108 -0.326 7.611 1.00 1.00 C ATOM 126 CZ TYR A 10 16.126 -1.158 8.108 1.00 1.00 C ATOM 127 OH TYR A 10 16.404 -2.039 9.134 1.00 1.00 O ATOM 0 H TYR A 10 13.621 0.457 3.462 1.00 1.00 H new ATOM 0 HA TYR A 10 13.405 2.030 5.875 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.543 1.151 3.926 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.938 2.481 4.996 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.588 -0.178 6.125 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.612 1.181 6.204 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.086 -1.747 7.936 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.102 -0.357 8.033 1.00 1.00 H new ATOM 0 HH TYR A 10 16.194 -1.617 9.993 1.00 1.00 H new ATOM 137 N ALA A 11 13.634 3.669 3.095 1.00 1.00 N ATOM 138 CA ALA A 11 13.534 5.050 2.522 1.00 1.00 C ATOM 139 C ALA A 11 12.213 5.746 2.953 1.00 1.00 C ATOM 140 O ALA A 11 12.264 6.886 3.377 1.00 1.00 O ATOM 141 CB ALA A 11 13.616 4.951 0.983 1.00 1.00 C ATOM 0 H ALA A 11 13.610 2.914 2.410 1.00 1.00 H new ATOM 0 HA ALA A 11 14.357 5.656 2.901 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.545 5.949 0.550 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.566 4.499 0.698 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.796 4.336 0.614 1.00 1.00 H new ATOM 147 N PRO A 12 11.077 5.079 2.857 1.00 1.00 N ATOM 148 CA PRO A 12 9.775 5.655 3.279 1.00 1.00 C ATOM 149 C PRO A 12 9.842 5.654 4.802 1.00 1.00 C ATOM 150 O PRO A 12 9.539 6.654 5.409 1.00 1.00 O ATOM 151 CB PRO A 12 8.721 4.725 2.685 1.00 1.00 C ATOM 152 CG PRO A 12 9.425 3.363 2.752 1.00 1.00 C ATOM 153 CD PRO A 12 10.889 3.696 2.351 1.00 1.00 C ATOM 0 HA PRO A 12 9.542 6.667 2.949 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.796 4.735 3.262 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.462 5.001 1.663 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.370 2.931 3.751 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.975 2.643 2.068 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.598 3.002 2.804 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.033 3.640 1.272 1.00 1.00 H new ATOM 161 N CYS A 13 10.231 4.527 5.357 1.00 1.00 N ATOM 162 CA CYS A 13 10.355 4.394 6.868 1.00 1.00 C ATOM 163 C CYS A 13 10.934 5.680 7.470 1.00 1.00 C ATOM 164 O CYS A 13 10.423 6.282 8.393 1.00 1.00 O ATOM 165 CB CYS A 13 11.286 3.241 7.158 1.00 1.00 C ATOM 166 SG CYS A 13 12.138 3.040 8.742 1.00 1.00 S ATOM 0 H CYS A 13 10.471 3.684 4.835 1.00 1.00 H new ATOM 0 HA CYS A 13 9.373 4.219 7.307 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.710 2.330 6.998 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.060 3.267 6.391 1.00 1.00 H new ATOM 171 N ARG A 14 12.035 6.001 6.847 1.00 1.00 N ATOM 172 CA ARG A 14 12.834 7.211 7.195 1.00 1.00 C ATOM 173 C ARG A 14 11.995 8.465 6.939 1.00 1.00 C ATOM 174 O ARG A 14 11.752 9.224 7.858 1.00 1.00 O ATOM 175 CB ARG A 14 14.092 7.209 6.347 1.00 1.00 C ATOM 176 CG ARG A 14 14.972 8.370 6.631 1.00 1.00 C ATOM 177 CD ARG A 14 16.257 8.287 5.791 1.00 1.00 C ATOM 178 NE ARG A 14 17.090 9.484 6.112 1.00 1.00 N ATOM 179 CZ ARG A 14 17.395 10.338 5.172 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.509 11.226 4.816 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.575 10.275 4.622 1.00 1.00 N ATOM 0 H ARG A 14 12.428 5.452 6.082 1.00 1.00 H new ATOM 0 HA ARG A 14 13.114 7.204 8.248 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.645 6.286 6.525 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.815 7.216 5.293 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.444 9.297 6.409 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.224 8.393 7.691 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.802 7.371 6.016 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.018 8.262 4.728 1.00 1.00 H new ATOM 0 HE ARG A 14 17.421 9.635 7.065 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.596 11.246 5.270 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.729 11.901 4.084 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.243 9.567 4.927 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.831 10.934 3.886 1.00 1.00 H new ATOM 195 N LYS A 15 11.583 8.634 5.700 1.00 1.00 N ATOM 196 CA LYS A 15 10.748 9.818 5.302 1.00 1.00 C ATOM 197 C LYS A 15 9.653 10.117 6.347 1.00 1.00 C ATOM 198 O LYS A 15 9.409 11.253 6.704 1.00 1.00 O ATOM 199 CB LYS A 15 10.094 9.530 3.932 1.00 1.00 C ATOM 200 CG LYS A 15 9.361 10.807 3.433 1.00 1.00 C ATOM 201 CD LYS A 15 8.693 10.613 2.046 1.00 1.00 C ATOM 202 CE LYS A 15 7.512 9.617 2.104 1.00 1.00 C ATOM 203 NZ LYS A 15 8.000 8.212 2.209 1.00 1.00 N ATOM 0 H LYS A 15 11.794 7.991 4.937 1.00 1.00 H new ATOM 0 HA LYS A 15 11.395 10.693 5.240 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.853 9.227 3.211 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.389 8.703 4.019 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.601 11.092 4.161 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.073 11.630 3.376 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.337 11.575 1.677 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.435 10.253 1.334 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.877 9.850 2.959 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.896 9.726 1.211 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.443 7.603 1.576 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.003 8.171 1.935 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.895 7.880 3.189 1.00 1.00 H new ATOM 217 N GLN A 16 9.042 9.049 6.793 1.00 1.00 N ATOM 218 CA GLN A 16 7.950 9.111 7.804 1.00 1.00 C ATOM 219 C GLN A 16 8.491 9.503 9.179 1.00 1.00 C ATOM 220 O GLN A 16 8.220 10.585 9.661 1.00 1.00 O ATOM 221 CB GLN A 16 7.279 7.721 7.861 1.00 1.00 C ATOM 222 CG GLN A 16 6.640 7.392 6.494 1.00 1.00 C ATOM 223 CD GLN A 16 6.223 5.912 6.400 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.436 5.093 7.394 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 5.688 5.484 5.397 1.00 1.00 N flip ATOM 0 H GLN A 16 9.266 8.103 6.484 1.00 1.00 H new ATOM 0 HA GLN A 16 7.225 9.873 7.518 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.017 6.961 8.120 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.518 7.706 8.641 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.767 8.026 6.338 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.347 7.622 5.697 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.512 6.106 4.608 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.415 4.503 5.344 1.00 1.00 H new ATOM 234 N THR A 17 9.241 8.598 9.765 1.00 1.00 N ATOM 235 CA THR A 17 9.833 8.833 11.104 1.00 1.00 C ATOM 236 C THR A 17 11.282 8.344 11.239 1.00 1.00 C ATOM 237 O THR A 17 12.122 9.050 11.761 1.00 1.00 O ATOM 238 CB THR A 17 8.911 8.140 12.152 1.00 1.00 C ATOM 239 OG1 THR A 17 9.503 8.385 13.422 1.00 1.00 O ATOM 240 CG2 THR A 17 8.898 6.596 12.023 1.00 1.00 C ATOM 0 H THR A 17 9.467 7.691 9.356 1.00 1.00 H new ATOM 0 HA THR A 17 9.888 9.909 11.270 1.00 1.00 H new ATOM 0 HB THR A 17 7.900 8.524 12.013 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.958 7.969 14.123 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.238 6.173 12.780 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.540 6.317 11.032 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.908 6.210 12.166 1.00 1.00 H new ATOM 248 N GLY A 18 11.521 7.148 10.762 1.00 1.00 N ATOM 249 CA GLY A 18 12.883 6.539 10.842 1.00 1.00 C ATOM 250 C GLY A 18 12.731 5.347 11.782 1.00 1.00 C ATOM 251 O GLY A 18 13.248 5.338 12.883 1.00 1.00 O ATOM 0 H GLY A 18 10.819 6.560 10.314 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.232 6.224 9.859 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.612 7.253 11.225 1.00 1.00 H new ATOM 255 N CYS A 19 12.009 4.374 11.291 1.00 1.00 N ATOM 256 CA CYS A 19 11.745 3.121 12.066 1.00 1.00 C ATOM 257 C CYS A 19 13.058 2.314 12.180 1.00 1.00 C ATOM 258 O CYS A 19 13.915 2.451 11.328 1.00 1.00 O ATOM 259 CB CYS A 19 10.678 2.319 11.303 1.00 1.00 C ATOM 260 SG CYS A 19 11.226 1.550 9.758 1.00 1.00 S ATOM 0 H CYS A 19 11.581 4.394 10.365 1.00 1.00 H new ATOM 0 HA CYS A 19 11.390 3.342 13.072 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.298 1.538 11.961 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.842 2.982 11.080 1.00 1.00 H new ATOM 265 N PRO A 20 13.197 1.498 13.207 1.00 1.00 N ATOM 266 CA PRO A 20 14.361 0.572 13.344 1.00 1.00 C ATOM 267 C PRO A 20 14.442 -0.327 12.109 1.00 1.00 C ATOM 268 O PRO A 20 15.360 -0.230 11.319 1.00 1.00 O ATOM 269 CB PRO A 20 14.090 -0.147 14.672 1.00 1.00 C ATOM 270 CG PRO A 20 12.548 -0.049 14.835 1.00 1.00 C ATOM 271 CD PRO A 20 12.251 1.359 14.350 1.00 1.00 C ATOM 0 HA PRO A 20 15.342 1.046 13.380 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.424 -1.184 14.642 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.612 0.332 15.501 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.029 -0.800 14.240 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.240 -0.194 15.870 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.213 1.472 14.037 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.434 2.104 15.124 1.00 1.00 H new ATOM 279 N ASN A 21 13.458 -1.181 12.004 1.00 1.00 N ATOM 280 CA ASN A 21 13.351 -2.142 10.885 1.00 1.00 C ATOM 281 C ASN A 21 11.914 -2.043 10.348 1.00 1.00 C ATOM 282 O ASN A 21 11.099 -1.324 10.893 1.00 1.00 O ATOM 283 CB ASN A 21 13.659 -3.557 11.413 1.00 1.00 C ATOM 284 CG ASN A 21 13.694 -4.549 10.240 1.00 1.00 C ATOM 285 OD1 ASN A 21 14.553 -4.488 9.383 1.00 1.00 O ATOM 286 ND2 ASN A 21 12.780 -5.475 10.162 1.00 1.00 N ATOM 0 H ASN A 21 12.697 -1.247 12.680 1.00 1.00 H new ATOM 0 HA ASN A 21 14.058 -1.924 10.085 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.616 -3.561 11.934 1.00 1.00 H new ATOM 0 HB3 ASN A 21 12.901 -3.859 12.136 1.00 1.00 H new ATOM 0 HD21 ASN A 21 12.791 -6.139 9.387 1.00 1.00 H new ATOM 0 HD22 ASN A 21 12.054 -5.536 10.876 1.00 1.00 H new ATOM 293 N ALA A 22 11.647 -2.762 9.289 1.00 1.00 N ATOM 294 CA ALA A 22 10.282 -2.750 8.680 1.00 1.00 C ATOM 295 C ALA A 22 9.864 -4.162 8.248 1.00 1.00 C ATOM 296 O ALA A 22 10.701 -5.042 8.168 1.00 1.00 O ATOM 297 CB ALA A 22 10.326 -1.807 7.483 1.00 1.00 C ATOM 0 H ALA A 22 12.322 -3.363 8.815 1.00 1.00 H new ATOM 0 HA ALA A 22 9.544 -2.409 9.406 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.344 -1.772 7.011 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.604 -0.807 7.817 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.062 -2.166 6.764 1.00 1.00 H new ATOM 303 N LYS A 23 8.589 -4.335 7.980 1.00 1.00 N ATOM 304 CA LYS A 23 8.088 -5.690 7.537 1.00 1.00 C ATOM 305 C LYS A 23 7.648 -5.403 6.105 1.00 1.00 C ATOM 306 O LYS A 23 6.548 -4.948 5.870 1.00 1.00 O ATOM 307 CB LYS A 23 6.854 -6.177 8.354 1.00 1.00 C ATOM 308 CG LYS A 23 6.534 -7.701 8.153 1.00 1.00 C ATOM 309 CD LYS A 23 6.421 -8.168 6.681 1.00 1.00 C ATOM 310 CE LYS A 23 7.788 -8.658 6.130 1.00 1.00 C ATOM 311 NZ LYS A 23 8.245 -9.857 6.889 1.00 1.00 N ATOM 0 H LYS A 23 7.876 -3.608 8.046 1.00 1.00 H new ATOM 0 HA LYS A 23 8.842 -6.468 7.659 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.031 -5.987 9.413 1.00 1.00 H new ATOM 0 HB3 LYS A 23 5.982 -5.589 8.066 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.312 -8.286 8.643 1.00 1.00 H new ATOM 0 HG3 LYS A 23 5.597 -7.928 8.661 1.00 1.00 H new ATOM 0 HD2 LYS A 23 5.690 -8.973 6.609 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.053 -7.347 6.065 1.00 1.00 H new ATOM 0 HE2 LYS A 23 7.696 -8.901 5.071 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.528 -7.862 6.211 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 8.833 -10.454 6.273 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.803 -9.554 7.713 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 7.418 -10.400 7.211 1.00 1.00 H new ATOM 325 N CYS A 24 8.526 -5.691 5.180 1.00 1.00 N ATOM 326 CA CYS A 24 8.204 -5.442 3.746 1.00 1.00 C ATOM 327 C CYS A 24 7.693 -6.621 2.917 1.00 1.00 C ATOM 328 O CYS A 24 8.267 -7.694 2.924 1.00 1.00 O ATOM 329 CB CYS A 24 9.448 -4.907 3.071 1.00 1.00 C ATOM 330 SG CYS A 24 9.365 -4.991 1.270 1.00 1.00 S ATOM 0 H CYS A 24 9.449 -6.087 5.356 1.00 1.00 H new ATOM 0 HA CYS A 24 7.366 -4.746 3.777 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.602 -3.871 3.374 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.314 -5.472 3.416 1.00 1.00 H new ATOM 335 N ILE A 25 6.608 -6.346 2.225 1.00 1.00 N ATOM 336 CA ILE A 25 5.940 -7.327 1.340 1.00 1.00 C ATOM 337 C ILE A 25 5.798 -6.674 -0.050 1.00 1.00 C ATOM 338 O ILE A 25 5.727 -5.458 -0.177 1.00 1.00 O ATOM 339 CB ILE A 25 4.552 -7.684 1.963 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.698 -8.126 3.458 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.895 -8.810 1.157 1.00 1.00 C ATOM 342 CD1 ILE A 25 5.516 -9.425 3.588 1.00 1.00 C ATOM 0 H ILE A 25 6.148 -5.436 2.248 1.00 1.00 H new ATOM 0 HA ILE A 25 6.510 -8.251 1.237 1.00 1.00 H new ATOM 0 HB ILE A 25 3.927 -6.792 1.929 1.00 1.00 H new ATOM 0 HG12 ILE A 25 5.182 -7.332 4.027 1.00 1.00 H new ATOM 0 HG13 ILE A 25 3.709 -8.273 3.893 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.928 -9.055 1.596 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.754 -8.485 0.126 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.535 -9.692 1.175 1.00 1.00 H new ATOM 0 HD11 ILE A 25 5.596 -9.701 4.639 1.00 1.00 H new ATOM 0 HD12 ILE A 25 5.018 -10.225 3.040 1.00 1.00 H new ATOM 0 HD13 ILE A 25 6.513 -9.270 3.177 1.00 1.00 H new ATOM 354 N ASN A 26 5.741 -7.512 -1.056 1.00 1.00 N ATOM 355 CA ASN A 26 5.612 -7.026 -2.473 1.00 1.00 C ATOM 356 C ASN A 26 4.240 -6.419 -2.807 1.00 1.00 C ATOM 357 O ASN A 26 3.871 -6.258 -3.955 1.00 1.00 O ATOM 358 CB ASN A 26 5.911 -8.216 -3.402 1.00 1.00 C ATOM 359 CG ASN A 26 7.339 -8.710 -3.137 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.307 -7.995 -3.324 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.518 -9.927 -2.699 1.00 1.00 N ATOM 0 H ASN A 26 5.779 -8.527 -0.958 1.00 1.00 H new ATOM 0 HA ASN A 26 6.323 -6.212 -2.614 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.196 -9.020 -3.226 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.804 -7.916 -4.444 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.461 -10.270 -2.517 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.715 -10.535 -2.539 1.00 1.00 H new ATOM 368 N LYS A 27 3.538 -6.107 -1.755 1.00 1.00 N ATOM 369 CA LYS A 27 2.196 -5.506 -1.801 1.00 1.00 C ATOM 370 C LYS A 27 2.245 -4.224 -0.964 1.00 1.00 C ATOM 371 O LYS A 27 1.721 -3.202 -1.360 1.00 1.00 O ATOM 372 CB LYS A 27 1.162 -6.471 -1.210 1.00 1.00 C ATOM 373 CG LYS A 27 0.808 -7.590 -2.237 1.00 1.00 C ATOM 374 CD LYS A 27 1.799 -8.778 -2.202 1.00 1.00 C ATOM 375 CE LYS A 27 1.492 -9.675 -0.989 1.00 1.00 C ATOM 376 NZ LYS A 27 2.491 -10.778 -0.911 1.00 1.00 N ATOM 0 H LYS A 27 3.876 -6.260 -0.805 1.00 1.00 H new ATOM 0 HA LYS A 27 1.908 -5.291 -2.830 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.554 -6.919 -0.297 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.261 -5.923 -0.935 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.198 -7.957 -2.034 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.795 -7.164 -3.240 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.721 -9.356 -3.123 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.823 -8.408 -2.143 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.516 -9.085 -0.073 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.487 -10.088 -1.075 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.386 -11.278 -0.005 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.335 -11.444 -1.694 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 3.451 -10.383 -0.979 1.00 1.00 H new ATOM 390 N SER A 28 2.881 -4.336 0.163 1.00 1.00 N ATOM 391 CA SER A 28 3.020 -3.179 1.098 1.00 1.00 C ATOM 392 C SER A 28 3.987 -3.529 2.228 1.00 1.00 C ATOM 393 O SER A 28 4.365 -4.671 2.396 1.00 1.00 O ATOM 394 CB SER A 28 1.632 -2.827 1.689 1.00 1.00 C ATOM 395 OG SER A 28 1.191 -4.029 2.305 1.00 1.00 O ATOM 0 H SER A 28 3.322 -5.197 0.487 1.00 1.00 H new ATOM 0 HA SER A 28 3.413 -2.322 0.551 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.703 -2.014 2.411 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.940 -2.503 0.911 1.00 1.00 H new ATOM 0 HG SER A 28 0.310 -3.886 2.708 1.00 1.00 H new ATOM 401 N CYS A 29 4.368 -2.524 2.966 1.00 1.00 N ATOM 402 CA CYS A 29 5.290 -2.716 4.104 1.00 1.00 C ATOM 403 C CYS A 29 4.713 -2.187 5.416 1.00 1.00 C ATOM 404 O CYS A 29 3.685 -1.534 5.436 1.00 1.00 O ATOM 405 CB CYS A 29 6.573 -2.018 3.812 1.00 1.00 C ATOM 406 SG CYS A 29 7.790 -1.982 5.152 1.00 1.00 S ATOM 0 H CYS A 29 4.069 -1.560 2.820 1.00 1.00 H new ATOM 0 HA CYS A 29 5.449 -3.787 4.226 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.032 -2.494 2.946 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.346 -0.990 3.528 1.00 1.00 H new ATOM 411 N LYS A 30 5.417 -2.501 6.473 1.00 1.00 N ATOM 412 CA LYS A 30 5.025 -2.080 7.846 1.00 1.00 C ATOM 413 C LYS A 30 6.180 -1.294 8.461 1.00 1.00 C ATOM 414 O LYS A 30 7.331 -1.669 8.320 1.00 1.00 O ATOM 415 CB LYS A 30 4.754 -3.306 8.711 1.00 1.00 C ATOM 416 CG LYS A 30 3.580 -4.165 8.167 1.00 1.00 C ATOM 417 CD LYS A 30 2.216 -3.758 8.791 1.00 1.00 C ATOM 418 CE LYS A 30 1.911 -2.266 8.592 1.00 1.00 C ATOM 419 NZ LYS A 30 0.534 -1.956 9.071 1.00 1.00 N ATOM 0 H LYS A 30 6.276 -3.050 6.436 1.00 1.00 H new ATOM 0 HA LYS A 30 4.124 -1.468 7.795 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.655 -3.917 8.763 1.00 1.00 H new ATOM 0 HB3 LYS A 30 4.527 -2.987 9.728 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.527 -4.060 7.083 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.774 -5.217 8.377 1.00 1.00 H new ATOM 0 HD2 LYS A 30 1.421 -4.353 8.342 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.223 -3.987 9.857 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.638 -1.663 9.136 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.005 -2.005 7.538 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.338 -0.944 8.932 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.156 -2.520 8.534 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.458 -2.188 10.082 1.00 1.00 H new ATOM 433 N CYS A 31 5.785 -0.245 9.137 1.00 1.00 N ATOM 434 CA CYS A 31 6.718 0.675 9.838 1.00 1.00 C ATOM 435 C CYS A 31 6.533 0.374 11.315 1.00 1.00 C ATOM 436 O CYS A 31 5.419 0.340 11.799 1.00 1.00 O ATOM 437 CB CYS A 31 6.297 2.124 9.488 1.00 1.00 C ATOM 438 SG CYS A 31 7.053 3.568 10.290 1.00 1.00 S ATOM 0 H CYS A 31 4.804 0.018 9.232 1.00 1.00 H new ATOM 0 HA CYS A 31 7.764 0.554 9.557 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.449 2.245 8.415 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.224 2.191 9.667 1.00 1.00 H new ATOM 443 N TYR A 32 7.621 0.157 12.006 1.00 1.00 N ATOM 444 CA TYR A 32 7.626 -0.124 13.413 1.00 1.00 C ATOM 445 C TYR A 32 7.503 1.225 14.010 1.00 1.00 C ATOM 446 O TYR A 32 6.463 1.578 14.532 1.00 1.00 O ATOM 447 CB TYR A 32 8.930 -0.865 13.466 1.00 1.00 C ATOM 448 CG TYR A 32 8.895 -2.258 12.769 1.00 1.00 C ATOM 449 CD1 TYR A 32 7.799 -2.719 12.051 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.013 -3.069 12.843 1.00 1.00 C ATOM 451 CE1 TYR A 32 7.823 -3.949 11.429 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.035 -4.298 12.218 1.00 1.00 C ATOM 453 CZ TYR A 32 8.941 -4.748 11.508 1.00 1.00 C ATOM 454 OH TYR A 32 8.974 -5.976 10.881 1.00 1.00 O ATOM 0 H TYR A 32 8.553 0.172 11.592 1.00 1.00 H new ATOM 0 HA TYR A 32 6.873 -0.714 13.935 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.702 -0.255 12.998 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.218 -0.999 14.509 1.00 1.00 H new ATOM 0 HD1 TYR A 32 6.914 -2.104 11.979 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.878 -2.736 13.397 1.00 1.00 H new ATOM 0 HE1 TYR A 32 6.959 -4.288 10.876 1.00 1.00 H new ATOM 0 HE2 TYR A 32 10.919 -4.915 12.285 1.00 1.00 H new ATOM 0 HH TYR A 32 9.842 -6.402 11.042 1.00 1.00 H new ATOM 464 N GLY A 33 8.593 1.920 13.906 1.00 1.00 N ATOM 465 CA GLY A 33 8.741 3.279 14.375 1.00 1.00 C ATOM 466 C GLY A 33 7.433 4.063 14.519 1.00 1.00 C ATOM 467 O GLY A 33 7.136 4.650 15.544 1.00 1.00 O ATOM 0 H GLY A 33 9.441 1.550 13.477 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.244 3.260 15.342 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.394 3.815 13.687 1.00 1.00 H new ATOM 471 N CYS A 34 6.707 4.016 13.425 1.00 1.00 N ATOM 472 CA CYS A 34 5.394 4.682 13.281 1.00 1.00 C ATOM 473 C CYS A 34 4.274 3.644 13.157 1.00 1.00 C ATOM 474 O CYS A 34 3.336 3.621 13.927 1.00 1.00 O ATOM 475 CB CYS A 34 5.434 5.579 12.028 1.00 1.00 C ATOM 476 SG CYS A 34 5.537 4.903 10.351 1.00 1.00 S ATOM 0 H CYS A 34 7.000 3.512 12.588 1.00 1.00 H new ATOM 0 HA CYS A 34 5.192 5.287 14.164 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.538 6.199 12.060 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.288 6.246 12.149 1.00 1.00 H new HETATM 481 N NH2 A 35 4.331 2.762 12.197 1.00 1.00 N TER 484 NH2 A 35