USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 1 LYS N :NH3+ 180:sc= -0.162 (180deg=-0.162) USER MOD Single : A 1 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0823) USER MOD Single : A 3 ASN : amide:sc= -0.406 K(o=-0.41,f=-4.5!) USER MOD Single : A 4 LYS NZ :NH3+ 159:sc= -0.0957 (180deg=-0.466) USER MOD Single : A 5 GLN :FLIP amide:sc= -1.21 F(o=-2.3!,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0247 (180deg=-0.191) USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= -0.137 (180deg=-0.777) USER MOD Single : A 9 ASN : amide:sc= -1.67! X(o=-1.7!,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc=-0.00362 (180deg=-0.0726) USER MOD Single : A 13 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.0503) USER MOD Single : A 19 SER OG : rot 75:sc= 0.107 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.0115 (180deg=-0.148) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -24.176 5.005 -3.462 1.00 0.00 N ATOM 2 CA LYS A 1 -22.940 5.816 -3.417 1.00 0.00 C ATOM 3 C LYS A 1 -22.012 5.335 -2.308 1.00 0.00 C ATOM 4 O LYS A 1 -21.376 6.138 -1.625 1.00 0.00 O ATOM 5 CB LYS A 1 -23.275 7.298 -3.202 1.00 0.00 C ATOM 6 CG LYS A 1 -24.097 7.919 -4.323 1.00 0.00 C ATOM 7 CD LYS A 1 -23.385 7.843 -5.667 1.00 0.00 C ATOM 8 CE LYS A 1 -22.078 8.626 -5.671 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.285 10.082 -5.450 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.791 5.352 -4.225 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.932 4.010 -3.640 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.675 5.082 -2.553 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.431 5.700 -4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -23.821 7.404 -2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -22.346 7.858 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.057 7.408 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -24.307 8.961 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.182 6.800 -5.910 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.041 8.231 -6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.421 8.234 -4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.571 8.475 -6.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.387 10.586 -5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.995 10.438 -6.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.618 10.242 -4.478 1.00 0.00 H new ATOM 25 N ILE A 2 -21.936 4.026 -2.122 1.00 0.00 N ATOM 26 CA ILE A 2 -21.072 3.452 -1.113 1.00 0.00 C ATOM 27 C ILE A 2 -20.099 2.475 -1.757 1.00 0.00 C ATOM 28 O ILE A 2 -20.501 1.609 -2.535 1.00 0.00 O ATOM 29 CB ILE A 2 -21.881 2.712 -0.025 1.00 0.00 C ATOM 30 CG1 ILE A 2 -22.790 3.688 0.731 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.937 2.005 0.930 1.00 0.00 C ATOM 32 CD1 ILE A 2 -23.674 3.021 1.765 1.00 0.00 C ATOM 0 H ILE A 2 -22.467 3.342 -2.662 1.00 0.00 H new ATOM 0 HA ILE A 2 -20.528 4.271 -0.643 1.00 0.00 H new ATOM 0 HB ILE A 2 -22.515 1.966 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -22.172 4.438 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -23.419 4.215 0.013 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.515 1.485 1.694 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -20.334 1.284 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -20.283 2.737 1.404 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -24.288 3.774 2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -24.318 2.291 1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -23.052 2.518 2.505 1.00 0.00 H new ATOM 44 N ASN A 3 -18.822 2.628 -1.454 1.00 0.00 N ATOM 45 CA ASN A 3 -17.812 1.717 -1.964 1.00 0.00 C ATOM 46 C ASN A 3 -17.096 1.021 -0.822 1.00 0.00 C ATOM 47 O ASN A 3 -16.472 1.663 0.021 1.00 0.00 O ATOM 48 CB ASN A 3 -16.808 2.463 -2.837 1.00 0.00 C ATOM 49 CG ASN A 3 -15.719 1.557 -3.380 1.00 0.00 C ATOM 50 OD1 ASN A 3 -15.919 0.354 -3.547 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.562 2.130 -3.667 1.00 0.00 N ATOM 0 H ASN A 3 -18.460 3.373 -0.859 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.311 0.963 -2.573 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.334 2.932 -3.669 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.352 3.265 -2.256 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.795 1.571 -4.041 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.437 3.131 -3.514 1.00 0.00 H new ATOM 58 N LYS A 4 -17.204 -0.296 -0.797 1.00 0.00 N ATOM 59 CA LYS A 4 -16.565 -1.101 0.233 1.00 0.00 C ATOM 60 C LYS A 4 -15.286 -1.727 -0.293 1.00 0.00 C ATOM 61 O LYS A 4 -14.408 -2.111 0.478 1.00 0.00 O ATOM 62 CB LYS A 4 -17.508 -2.201 0.724 1.00 0.00 C ATOM 63 CG LYS A 4 -18.757 -1.682 1.412 1.00 0.00 C ATOM 64 CD LYS A 4 -18.407 -0.828 2.617 1.00 0.00 C ATOM 65 CE LYS A 4 -19.628 -0.540 3.474 1.00 0.00 C ATOM 66 NZ LYS A 4 -20.207 -1.781 4.054 1.00 0.00 N ATOM 0 H LYS A 4 -17.732 -0.835 -1.483 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.323 -0.443 1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.803 -2.818 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.967 -2.847 1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.347 -1.096 0.707 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.377 -2.521 1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.653 -1.337 3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.967 0.112 2.282 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.353 0.142 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.383 -0.035 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.785 -1.539 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -20.802 -2.252 3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.439 -2.421 4.341 1.00 0.00 H new ATOM 80 N GLN A 5 -15.183 -1.819 -1.611 1.00 0.00 N ATOM 81 CA GLN A 5 -14.017 -2.403 -2.254 1.00 0.00 C ATOM 82 C GLN A 5 -12.768 -1.616 -1.878 1.00 0.00 C ATOM 83 O GLN A 5 -11.699 -2.189 -1.660 1.00 0.00 O ATOM 84 CB GLN A 5 -14.205 -2.395 -3.764 1.00 0.00 C ATOM 85 CG GLN A 5 -13.180 -3.215 -4.528 1.00 0.00 C ATOM 86 CD GLN A 5 -13.155 -4.670 -4.105 1.00 0.00 C ATOM 87 OE1 GLN A 5 -12.276 -5.004 -3.174 1.00 0.00 O flip ATOM 88 NE2 GLN A 5 -13.906 -5.491 -4.627 1.00 0.00 N flip ATOM 0 H GLN A 5 -15.900 -1.493 -2.260 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.899 -3.433 -1.916 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.201 -2.773 -3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.165 -1.365 -4.118 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.397 -3.156 -5.595 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.191 -2.781 -4.379 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.570 -5.193 -5.342 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.865 -6.471 -4.346 1.00 0.00 H new ATOM 97 N LYS A 6 -12.927 -0.301 -1.796 1.00 0.00 N ATOM 98 CA LYS A 6 -11.855 0.589 -1.375 1.00 0.00 C ATOM 99 C LYS A 6 -11.325 0.209 -0.002 1.00 0.00 C ATOM 100 O LYS A 6 -10.113 0.207 0.222 1.00 0.00 O ATOM 101 CB LYS A 6 -12.354 2.023 -1.351 1.00 0.00 C ATOM 102 CG LYS A 6 -11.458 2.957 -0.564 1.00 0.00 C ATOM 103 CD LYS A 6 -11.828 4.401 -0.808 1.00 0.00 C ATOM 104 CE LYS A 6 -10.911 5.351 -0.054 1.00 0.00 C ATOM 105 NZ LYS A 6 -9.505 5.267 -0.533 1.00 0.00 N ATOM 0 H LYS A 6 -13.800 0.176 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.039 0.495 -2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.438 2.388 -2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.356 2.045 -0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.539 2.733 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.418 2.792 -0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.775 4.615 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.860 4.570 -0.500 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.273 6.373 -0.170 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.946 5.120 1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.962 6.071 -0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.079 4.377 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.490 5.294 -1.573 1.00 0.00 H new ATOM 119 N ILE A 7 -12.236 -0.117 0.910 1.00 0.00 N ATOM 120 CA ILE A 7 -11.855 -0.493 2.263 1.00 0.00 C ATOM 121 C ILE A 7 -10.851 -1.639 2.253 1.00 0.00 C ATOM 122 O ILE A 7 -9.900 -1.643 3.036 1.00 0.00 O ATOM 123 CB ILE A 7 -13.068 -0.861 3.140 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.836 0.406 3.489 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.626 -1.570 4.408 1.00 0.00 C ATOM 126 CD1 ILE A 7 -15.028 0.647 2.617 1.00 0.00 C ATOM 0 H ILE A 7 -13.241 -0.128 0.735 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.387 0.387 2.704 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.713 -1.541 2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -14.162 0.348 4.527 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -13.163 1.260 3.414 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.500 -1.819 5.009 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -12.093 -2.484 4.147 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.967 -0.916 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -15.524 1.567 2.925 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.707 0.738 1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.722 -0.188 2.710 1.00 0.00 H new ATOM 138 N LYS A 8 -11.027 -2.593 1.344 1.00 0.00 N ATOM 139 CA LYS A 8 -10.079 -3.693 1.270 1.00 0.00 C ATOM 140 C LYS A 8 -8.871 -3.266 0.477 1.00 0.00 C ATOM 141 O LYS A 8 -7.765 -3.663 0.791 1.00 0.00 O ATOM 142 CB LYS A 8 -10.650 -4.949 0.623 1.00 0.00 C ATOM 143 CG LYS A 8 -12.060 -5.315 1.045 1.00 0.00 C ATOM 144 CD LYS A 8 -13.067 -4.843 0.017 1.00 0.00 C ATOM 145 CE LYS A 8 -14.434 -5.475 0.229 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.371 -6.961 0.215 1.00 0.00 N ATOM 0 H LYS A 8 -11.792 -2.627 0.670 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.822 -3.940 2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.635 -4.819 -0.459 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.991 -5.787 0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.139 -6.395 1.169 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.283 -4.866 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.157 -3.758 0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.706 -5.086 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.845 -5.139 1.181 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.116 -5.134 -0.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.306 -7.346 -0.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.674 -7.272 -0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.088 -7.305 1.155 1.00 0.00 H new ATOM 160 N ASN A 9 -9.085 -2.454 -0.548 1.00 0.00 N ATOM 161 CA ASN A 9 -7.990 -2.047 -1.412 1.00 0.00 C ATOM 162 C ASN A 9 -6.926 -1.296 -0.632 1.00 0.00 C ATOM 163 O ASN A 9 -5.751 -1.645 -0.691 1.00 0.00 O ATOM 164 CB ASN A 9 -8.468 -1.191 -2.585 1.00 0.00 C ATOM 165 CG ASN A 9 -8.821 -2.022 -3.798 1.00 0.00 C ATOM 166 OD1 ASN A 9 -7.964 -2.334 -4.625 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.086 -2.367 -3.931 1.00 0.00 N ATOM 0 H ASN A 9 -9.996 -2.069 -0.799 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.558 -2.963 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.339 -0.613 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.689 -0.477 -2.851 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.384 -2.911 -4.741 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.767 -2.090 -3.224 1.00 0.00 H new ATOM 174 N GLY A 10 -7.345 -0.286 0.121 1.00 0.00 N ATOM 175 CA GLY A 10 -6.406 0.485 0.912 1.00 0.00 C ATOM 176 C GLY A 10 -5.770 -0.342 2.003 1.00 0.00 C ATOM 177 O GLY A 10 -4.622 -0.111 2.379 1.00 0.00 O ATOM 0 H GLY A 10 -8.317 0.012 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.629 0.886 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.921 1.337 1.357 1.00 0.00 H new ATOM 181 N ALA A 11 -6.512 -1.321 2.494 1.00 0.00 N ATOM 182 CA ALA A 11 -6.014 -2.215 3.523 1.00 0.00 C ATOM 183 C ALA A 11 -5.115 -3.293 2.918 1.00 0.00 C ATOM 184 O ALA A 11 -4.267 -3.869 3.597 1.00 0.00 O ATOM 185 CB ALA A 11 -7.180 -2.841 4.272 1.00 0.00 C ATOM 0 H ALA A 11 -7.467 -1.516 2.193 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.414 -1.639 4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.800 -3.511 5.043 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.778 -2.056 4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.800 -3.405 3.575 1.00 0.00 H new ATOM 191 N LYS A 12 -5.302 -3.545 1.628 1.00 0.00 N ATOM 192 CA LYS A 12 -4.547 -4.554 0.915 1.00 0.00 C ATOM 193 C LYS A 12 -3.267 -3.951 0.355 1.00 0.00 C ATOM 194 O LYS A 12 -2.193 -4.539 0.461 1.00 0.00 O ATOM 195 CB LYS A 12 -5.438 -5.168 -0.176 1.00 0.00 C ATOM 196 CG LYS A 12 -4.712 -6.026 -1.189 1.00 0.00 C ATOM 197 CD LYS A 12 -4.133 -5.158 -2.275 1.00 0.00 C ATOM 198 CE LYS A 12 -3.564 -5.979 -3.420 1.00 0.00 C ATOM 199 NZ LYS A 12 -2.498 -6.911 -2.965 1.00 0.00 N ATOM 0 H LYS A 12 -5.983 -3.052 1.051 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.247 -5.355 1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.209 -5.772 0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.947 -4.362 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.918 -6.589 -0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.399 -6.754 -1.621 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.906 -4.491 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.348 -4.529 -1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.366 -6.548 -3.891 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.160 -5.310 -4.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.034 -7.338 -3.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.795 -6.387 -2.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.919 -7.660 -2.379 1.00 0.00 H new ATOM 213 N LYS A 13 -3.374 -2.763 -0.214 1.00 0.00 N ATOM 214 CA LYS A 13 -2.226 -2.079 -0.753 1.00 0.00 C ATOM 215 C LYS A 13 -1.425 -1.469 0.371 1.00 0.00 C ATOM 216 O LYS A 13 -0.337 -1.008 0.166 1.00 0.00 O ATOM 217 CB LYS A 13 -2.646 -0.985 -1.718 1.00 0.00 C ATOM 218 CG LYS A 13 -3.335 0.170 -1.015 1.00 0.00 C ATOM 219 CD LYS A 13 -2.450 1.398 -0.917 1.00 0.00 C ATOM 220 CE LYS A 13 -3.175 2.526 -0.208 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.250 3.114 -1.049 1.00 0.00 N ATOM 0 H LYS A 13 -4.253 -2.255 -0.312 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.619 -2.806 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.768 -0.614 -2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.317 -1.403 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.248 0.426 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.631 -0.142 -0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.535 1.151 -0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.154 1.720 -1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.605 2.152 0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.460 3.303 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.224 4.151 -0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.105 2.837 -2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.175 2.766 -0.724 1.00 0.00 H new ATOM 235 N ALA A 14 -1.971 -1.442 1.562 1.00 0.00 N ATOM 236 CA ALA A 14 -1.183 -1.013 2.708 1.00 0.00 C ATOM 237 C ALA A 14 -0.046 -1.996 2.914 1.00 0.00 C ATOM 238 O ALA A 14 0.966 -1.687 3.531 1.00 0.00 O ATOM 239 CB ALA A 14 -2.042 -0.922 3.957 1.00 0.00 C ATOM 0 H ALA A 14 -2.935 -1.704 1.769 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.780 -0.019 2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.428 -0.599 4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.844 -0.201 3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.471 -1.900 4.175 1.00 0.00 H new ATOM 245 N LEU A 15 -0.254 -3.186 2.387 1.00 0.00 N ATOM 246 CA LEU A 15 0.751 -4.224 2.369 1.00 0.00 C ATOM 247 C LEU A 15 1.463 -4.225 1.019 1.00 0.00 C ATOM 248 O LEU A 15 2.651 -4.537 0.915 1.00 0.00 O ATOM 249 CB LEU A 15 0.053 -5.552 2.594 1.00 0.00 C ATOM 250 CG LEU A 15 -1.075 -5.485 3.616 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.959 -6.716 3.517 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.517 -5.334 5.024 1.00 0.00 C ATOM 0 H LEU A 15 -1.136 -3.460 1.955 1.00 0.00 H new ATOM 0 HA LEU A 15 1.493 -4.054 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.349 -5.907 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.787 -6.287 2.924 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.684 -4.608 3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.759 -6.650 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.391 -6.774 2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.363 -7.608 3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.339 -5.288 5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.119 -6.188 5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.070 -4.417 5.087 1.00 0.00 H new ATOM 264 N GLY A 16 0.710 -3.863 -0.014 1.00 0.00 N ATOM 265 CA GLY A 16 1.240 -3.807 -1.359 1.00 0.00 C ATOM 266 C GLY A 16 2.160 -2.631 -1.545 1.00 0.00 C ATOM 267 O GLY A 16 3.305 -2.773 -1.970 1.00 0.00 O ATOM 0 H GLY A 16 -0.274 -3.604 0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.779 -4.729 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.418 -3.743 -2.072 1.00 0.00 H new ATOM 271 N VAL A 17 1.655 -1.470 -1.186 1.00 0.00 N ATOM 272 CA VAL A 17 2.375 -0.218 -1.346 1.00 0.00 C ATOM 273 C VAL A 17 3.494 -0.123 -0.333 1.00 0.00 C ATOM 274 O VAL A 17 4.474 0.575 -0.539 1.00 0.00 O ATOM 275 CB VAL A 17 1.430 0.994 -1.208 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.235 1.417 0.243 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.902 2.158 -2.066 1.00 0.00 C ATOM 0 H VAL A 17 0.729 -1.364 -0.772 1.00 0.00 H new ATOM 0 HA VAL A 17 2.800 -0.203 -2.350 1.00 0.00 H new ATOM 0 HB VAL A 17 0.454 0.678 -1.575 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.562 2.273 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.806 0.590 0.809 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.198 1.691 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.217 2.998 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.902 2.459 -1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.926 1.853 -3.112 1.00 0.00 H new ATOM 287 N ALA A 18 3.337 -0.844 0.758 1.00 0.00 N ATOM 288 CA ALA A 18 4.394 -0.956 1.756 1.00 0.00 C ATOM 289 C ALA A 18 5.663 -1.519 1.125 1.00 0.00 C ATOM 290 O ALA A 18 6.777 -1.209 1.543 1.00 0.00 O ATOM 291 CB ALA A 18 3.950 -1.832 2.913 1.00 0.00 C ATOM 0 H ALA A 18 2.488 -1.364 0.981 1.00 0.00 H new ATOM 0 HA ALA A 18 4.607 0.041 2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.754 -1.902 3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.068 -1.396 3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.709 -2.829 2.543 1.00 0.00 H new ATOM 297 N SER A 19 5.482 -2.308 0.080 1.00 0.00 N ATOM 298 CA SER A 19 6.589 -2.912 -0.627 1.00 0.00 C ATOM 299 C SER A 19 6.974 -2.016 -1.790 1.00 0.00 C ATOM 300 O SER A 19 7.818 -2.356 -2.618 1.00 0.00 O ATOM 301 CB SER A 19 6.183 -4.287 -1.131 1.00 0.00 C ATOM 302 OG SER A 19 5.618 -5.065 -0.085 1.00 0.00 O ATOM 0 H SER A 19 4.565 -2.545 -0.298 1.00 0.00 H new ATOM 0 HA SER A 19 7.443 -3.025 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.462 -4.183 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.053 -4.800 -1.541 1.00 0.00 H new ATOM 0 HG SER A 19 4.708 -4.752 0.101 1.00 0.00 H new ATOM 308 N LYS A 20 6.332 -0.861 -1.839 1.00 0.00 N ATOM 309 CA LYS A 20 6.589 0.124 -2.857 1.00 0.00 C ATOM 310 C LYS A 20 7.185 1.360 -2.216 1.00 0.00 C ATOM 311 O LYS A 20 7.396 2.377 -2.873 1.00 0.00 O ATOM 312 CB LYS A 20 5.300 0.493 -3.603 1.00 0.00 C ATOM 313 CG LYS A 20 4.969 -0.402 -4.794 1.00 0.00 C ATOM 314 CD LYS A 20 4.930 -1.874 -4.417 1.00 0.00 C ATOM 315 CE LYS A 20 4.442 -2.736 -5.565 1.00 0.00 C ATOM 316 NZ LYS A 20 3.001 -2.514 -5.856 1.00 0.00 N ATOM 0 H LYS A 20 5.616 -0.586 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 20 7.290 -0.294 -3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.468 0.460 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.381 1.522 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.004 -0.110 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.711 -0.250 -5.577 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.926 -2.199 -4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.276 -2.012 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.030 -2.518 -6.457 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.605 -3.786 -5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.650 -3.275 -6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.463 -2.514 -4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.880 -1.598 -6.334 1.00 0.00 H new ATOM 330 N VAL A 21 7.447 1.266 -0.915 1.00 0.00 N ATOM 331 CA VAL A 21 7.914 2.411 -0.152 1.00 0.00 C ATOM 332 C VAL A 21 9.098 2.037 0.725 1.00 0.00 C ATOM 333 O VAL A 21 9.975 2.853 0.989 1.00 0.00 O ATOM 334 CB VAL A 21 6.796 2.999 0.740 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.549 3.288 -0.067 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.470 2.075 1.909 1.00 0.00 C ATOM 0 H VAL A 21 7.343 0.409 -0.372 1.00 0.00 H new ATOM 0 HA VAL A 21 8.220 3.165 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 21 7.168 3.939 1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.780 3.700 0.586 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.782 4.007 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.185 2.365 -0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.680 2.519 2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.135 1.110 1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.361 1.934 2.521 1.00 0.00 H new ATOM 346 N ALA A 22 9.110 0.803 1.182 1.00 0.00 N ATOM 347 CA ALA A 22 10.179 0.322 2.036 1.00 0.00 C ATOM 348 C ALA A 22 11.428 -0.038 1.233 1.00 0.00 C ATOM 349 O ALA A 22 12.531 0.360 1.610 1.00 0.00 O ATOM 350 CB ALA A 22 9.686 -0.863 2.841 1.00 0.00 C ATOM 0 H ALA A 22 8.389 0.111 0.976 1.00 0.00 H new ATOM 0 HA ALA A 22 10.465 1.123 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.488 -1.226 3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.839 -0.558 3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.375 -1.659 2.164 1.00 0.00 H new ATOM 356 N PRO A 23 11.301 -0.777 0.112 1.00 0.00 N ATOM 357 CA PRO A 23 12.453 -1.139 -0.697 1.00 0.00 C ATOM 358 C PRO A 23 12.992 0.063 -1.453 1.00 0.00 C ATOM 359 O PRO A 23 14.163 0.098 -1.825 1.00 0.00 O ATOM 360 CB PRO A 23 11.923 -2.198 -1.673 1.00 0.00 C ATOM 361 CG PRO A 23 10.555 -2.533 -1.190 1.00 0.00 C ATOM 362 CD PRO A 23 10.067 -1.320 -0.463 1.00 0.00 C ATOM 0 HA PRO A 23 13.279 -1.508 -0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.896 -1.814 -2.693 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.563 -3.080 -1.681 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.897 -2.780 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.575 -3.401 -0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.586 -0.610 -1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.338 -1.574 0.307 1.00 0.00 H new ATOM 370 N VAL A 24 12.137 1.058 -1.665 1.00 0.00 N ATOM 371 CA VAL A 24 12.568 2.261 -2.364 1.00 0.00 C ATOM 372 C VAL A 24 13.497 3.077 -1.470 1.00 0.00 C ATOM 373 O VAL A 24 14.560 3.503 -1.899 1.00 0.00 O ATOM 374 CB VAL A 24 11.390 3.127 -2.880 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.407 2.261 -3.631 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.688 3.890 -1.770 1.00 0.00 C ATOM 0 H VAL A 24 11.161 1.057 -1.369 1.00 0.00 H new ATOM 0 HA VAL A 24 13.110 1.937 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 24 11.810 3.875 -3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.582 2.875 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.908 1.793 -4.479 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.021 1.488 -2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.873 4.478 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.288 3.185 -1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.399 4.555 -1.280 1.00 0.00 H new ATOM 386 N VAL A 25 13.121 3.239 -0.206 1.00 0.00 N ATOM 387 CA VAL A 25 13.956 3.936 0.768 1.00 0.00 C ATOM 388 C VAL A 25 15.190 3.126 1.059 1.00 0.00 C ATOM 389 O VAL A 25 16.233 3.651 1.410 1.00 0.00 O ATOM 390 CB VAL A 25 13.173 4.203 2.062 1.00 0.00 C ATOM 391 CG1 VAL A 25 14.052 4.859 3.114 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.985 5.082 1.745 1.00 0.00 C ATOM 0 H VAL A 25 12.238 2.895 0.171 1.00 0.00 H new ATOM 0 HA VAL A 25 14.254 4.896 0.347 1.00 0.00 H new ATOM 0 HB VAL A 25 12.831 3.252 2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.468 5.035 4.018 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.892 4.204 3.346 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.427 5.809 2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.423 5.277 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.333 6.026 1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.342 4.578 1.024 1.00 0.00 H new ATOM 402 N ALA A 26 15.074 1.847 0.854 1.00 0.00 N ATOM 403 CA ALA A 26 16.198 0.958 0.975 1.00 0.00 C ATOM 404 C ALA A 26 17.156 1.143 -0.199 1.00 0.00 C ATOM 405 O ALA A 26 18.236 0.559 -0.239 1.00 0.00 O ATOM 406 CB ALA A 26 15.671 -0.442 1.065 1.00 0.00 C ATOM 0 H ALA A 26 14.200 1.388 0.598 1.00 0.00 H new ATOM 0 HA ALA A 26 16.772 1.179 1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.504 -1.139 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.024 -0.532 1.937 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.101 -0.675 0.165 1.00 0.00 H new ATOM 412 N ALA A 27 16.734 1.972 -1.148 1.00 0.00 N ATOM 413 CA ALA A 27 17.568 2.366 -2.271 1.00 0.00 C ATOM 414 C ALA A 27 17.970 3.835 -2.132 1.00 0.00 C ATOM 415 O ALA A 27 19.013 4.261 -2.623 1.00 0.00 O ATOM 416 CB ALA A 27 16.823 2.141 -3.580 1.00 0.00 C ATOM 0 H ALA A 27 15.803 2.388 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 27 18.471 1.755 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.457 2.439 -4.415 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.568 1.086 -3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.910 2.737 -3.586 1.00 0.00 H new ATOM 422 N PHE A 28 17.125 4.601 -1.449 1.00 0.00 N ATOM 423 CA PHE A 28 17.375 6.017 -1.215 1.00 0.00 C ATOM 424 C PHE A 28 18.318 6.202 -0.039 1.00 0.00 C ATOM 425 O PHE A 28 19.168 7.093 -0.035 1.00 0.00 O ATOM 426 CB PHE A 28 16.054 6.745 -0.963 1.00 0.00 C ATOM 427 CG PHE A 28 15.282 7.017 -2.205 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.228 6.207 -2.527 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.612 8.061 -3.054 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.502 6.409 -3.662 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.883 8.280 -4.206 1.00 0.00 C ATOM 432 CZ PHE A 28 13.821 7.448 -4.513 1.00 0.00 C ATOM 0 H PHE A 28 16.253 4.259 -1.045 1.00 0.00 H new ATOM 0 HA PHE A 28 17.847 6.443 -2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.442 6.148 -0.287 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.259 7.689 -0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.966 5.392 -1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.444 8.707 -2.814 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.675 5.755 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.140 9.097 -4.864 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.246 7.610 -5.412 1.00 0.00 H new ATOM 442 N ALA A 29 18.153 5.351 0.954 1.00 0.00 N ATOM 443 CA ALA A 29 19.008 5.349 2.120 1.00 0.00 C ATOM 444 C ALA A 29 20.286 4.575 1.830 1.00 0.00 C ATOM 445 O ALA A 29 21.388 5.060 2.090 1.00 0.00 O ATOM 446 CB ALA A 29 18.268 4.741 3.296 1.00 0.00 C ATOM 0 H ALA A 29 17.421 4.641 0.973 1.00 0.00 H new ATOM 0 HA ALA A 29 19.279 6.375 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.916 4.741 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.373 5.327 3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.983 3.717 3.056 1.00 0.00 H new ATOM 452 N ARG A 30 20.138 3.370 1.288 1.00 0.00 N ATOM 453 CA ARG A 30 21.294 2.567 0.915 1.00 0.00 C ATOM 454 C ARG A 30 21.659 2.797 -0.546 1.00 0.00 C ATOM 455 O ARG A 30 21.037 2.170 -1.427 1.00 0.00 O ATOM 456 CB ARG A 30 21.053 1.075 1.174 1.00 0.00 C ATOM 457 CG ARG A 30 21.040 0.704 2.649 1.00 0.00 C ATOM 458 CD ARG A 30 19.645 0.783 3.250 1.00 0.00 C ATOM 459 NE ARG A 30 18.814 -0.354 2.849 1.00 0.00 N ATOM 460 CZ ARG A 30 18.111 -1.101 3.706 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.105 -0.808 5.002 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.416 -2.144 3.264 1.00 0.00 N ATOM 463 OXT ARG A 30 22.571 3.609 -0.807 1.00 0.00 O ATOM 0 H ARG A 30 19.236 2.932 1.099 1.00 0.00 H new ATOM 0 HA ARG A 30 22.128 2.884 1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.101 0.787 0.728 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.829 0.498 0.670 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.429 -0.307 2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.707 1.371 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.719 0.813 4.337 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.167 1.711 2.937 1.00 0.00 H new ATOM 0 HE ARG A 30 18.769 -0.590 1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.638 -0.010 5.347 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.567 -1.381 5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.419 -2.375 2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.880 -2.714 3.918 1.00 0.00 H new TER 477 ARG A 30