USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -28:sc= 0.842! USER MOD Single : A 3 SER OG : rot 180:sc= -0.0145 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 93:sc= 0.245 USER MOD Single : A 12 ASN : amide:sc= -0.684 K(o=-0.68,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 85:sc= 0.917 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.802 -10.532 -7.583 1.00 0.00 N ATOM 2 CA SER A 1 -8.760 -10.058 -6.169 1.00 0.00 C ATOM 3 C SER A 1 -8.769 -8.527 -6.124 1.00 0.00 C ATOM 4 O SER A 1 -7.848 -7.879 -6.579 1.00 0.00 O ATOM 5 CB SER A 1 -7.448 -10.604 -5.607 1.00 0.00 C ATOM 6 OG SER A 1 -6.430 -9.623 -5.757 1.00 0.00 O ATOM 0 H1 SER A 1 -8.795 -11.572 -7.601 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.668 -10.183 -8.040 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.971 -10.172 -8.095 1.00 0.00 H new ATOM 0 HA SER A 1 -9.621 -10.397 -5.594 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.569 -10.862 -4.555 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.168 -11.519 -6.129 1.00 0.00 H new ATOM 0 HG SER A 1 -6.632 -9.058 -6.532 1.00 0.00 H new ATOM 14 N GLY A 2 -9.803 -7.947 -5.578 1.00 0.00 N ATOM 15 CA GLY A 2 -9.869 -6.460 -5.505 1.00 0.00 C ATOM 16 C GLY A 2 -9.134 -5.976 -4.254 1.00 0.00 C ATOM 17 O GLY A 2 -8.719 -6.760 -3.424 1.00 0.00 O ATOM 0 H GLY A 2 -10.604 -8.438 -5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.420 -6.022 -6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.908 -6.133 -5.478 1.00 0.00 H new ATOM 21 N SER A 3 -8.969 -4.689 -4.111 1.00 0.00 N ATOM 22 CA SER A 3 -8.259 -4.157 -2.913 1.00 0.00 C ATOM 23 C SER A 3 -9.016 -2.954 -2.343 1.00 0.00 C ATOM 24 O SER A 3 -10.172 -2.735 -2.645 1.00 0.00 O ATOM 25 CB SER A 3 -6.884 -3.732 -3.423 1.00 0.00 C ATOM 26 OG SER A 3 -6.605 -4.409 -4.642 1.00 0.00 O ATOM 0 H SER A 3 -9.295 -3.983 -4.772 1.00 0.00 H new ATOM 0 HA SER A 3 -8.186 -4.895 -2.114 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.859 -2.653 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.120 -3.965 -2.681 1.00 0.00 H new ATOM 0 HG SER A 3 -5.724 -4.137 -4.973 1.00 0.00 H new ATOM 32 N LEU A 4 -8.372 -2.172 -1.519 1.00 0.00 N ATOM 33 CA LEU A 4 -9.055 -0.985 -0.930 1.00 0.00 C ATOM 34 C LEU A 4 -8.020 0.036 -0.449 1.00 0.00 C ATOM 35 O LEU A 4 -6.858 -0.277 -0.280 1.00 0.00 O ATOM 36 CB LEU A 4 -9.855 -1.534 0.251 1.00 0.00 C ATOM 37 CG LEU A 4 -11.227 -0.859 0.297 1.00 0.00 C ATOM 38 CD1 LEU A 4 -12.295 -1.893 0.656 1.00 0.00 C ATOM 39 CD2 LEU A 4 -11.214 0.248 1.355 1.00 0.00 C ATOM 0 H LEU A 4 -7.403 -2.304 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.692 -0.475 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.972 -2.613 0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.318 -1.354 1.182 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.453 -0.429 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.272 -1.411 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.305 -2.682 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.071 -2.324 1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.191 0.730 1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.988 -0.183 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.454 0.986 1.100 1.00 0.00 H new ATOM 51 N SER A 5 -8.433 1.254 -0.229 1.00 0.00 N ATOM 52 CA SER A 5 -7.472 2.293 0.241 1.00 0.00 C ATOM 53 C SER A 5 -6.557 1.717 1.326 1.00 0.00 C ATOM 54 O SER A 5 -5.381 1.503 1.111 1.00 0.00 O ATOM 55 CB SER A 5 -8.344 3.409 0.812 1.00 0.00 C ATOM 56 OG SER A 5 -7.514 4.478 1.247 1.00 0.00 O ATOM 0 H SER A 5 -9.393 1.575 -0.354 1.00 0.00 H new ATOM 0 HA SER A 5 -6.826 2.650 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.045 3.762 0.055 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.938 3.032 1.645 1.00 0.00 H new ATOM 0 HG SER A 5 -8.071 5.197 1.613 1.00 0.00 H new ATOM 62 N THR A 6 -7.090 1.464 2.490 1.00 0.00 N ATOM 63 CA THR A 6 -6.251 0.901 3.587 1.00 0.00 C ATOM 64 C THR A 6 -5.405 -0.263 3.063 1.00 0.00 C ATOM 65 O THR A 6 -4.192 -0.219 3.081 1.00 0.00 O ATOM 66 CB THR A 6 -7.248 0.410 4.637 1.00 0.00 C ATOM 67 OG1 THR A 6 -8.501 1.051 4.434 1.00 0.00 O ATOM 68 CG2 THR A 6 -6.725 0.739 6.036 1.00 0.00 C ATOM 0 H THR A 6 -8.069 1.622 2.729 1.00 0.00 H new ATOM 0 HA THR A 6 -5.559 1.637 3.996 1.00 0.00 H new ATOM 0 HB THR A 6 -7.371 -0.669 4.544 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.065 0.492 3.859 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.437 0.388 6.783 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.765 0.246 6.191 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.599 1.817 6.133 1.00 0.00 H new ATOM 76 N PHE A 7 -6.039 -1.304 2.595 1.00 0.00 N ATOM 77 CA PHE A 7 -5.271 -2.470 2.070 1.00 0.00 C ATOM 78 C PHE A 7 -4.271 -2.008 1.007 1.00 0.00 C ATOM 79 O PHE A 7 -3.073 -2.054 1.206 1.00 0.00 O ATOM 80 CB PHE A 7 -6.323 -3.391 1.452 1.00 0.00 C ATOM 81 CG PHE A 7 -5.841 -4.821 1.518 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.379 -5.349 2.729 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.857 -5.618 0.368 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.933 -6.674 2.790 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.410 -6.944 0.428 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.947 -7.472 1.639 1.00 0.00 C ATOM 0 H PHE A 7 -7.054 -1.398 2.553 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.697 -2.972 2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.269 -3.290 1.985 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.508 -3.106 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.367 -4.734 3.617 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.214 -5.211 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.578 -7.081 3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.423 -7.559 -0.460 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.601 -8.494 1.686 1.00 0.00 H new ATOM 96 N PHE A 8 -4.753 -1.563 -0.121 1.00 0.00 N ATOM 97 CA PHE A 8 -3.829 -1.099 -1.196 1.00 0.00 C ATOM 98 C PHE A 8 -2.785 -0.139 -0.617 1.00 0.00 C ATOM 99 O PHE A 8 -1.597 -0.377 -0.697 1.00 0.00 O ATOM 100 CB PHE A 8 -4.724 -0.375 -2.202 1.00 0.00 C ATOM 101 CG PHE A 8 -3.878 0.170 -3.327 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.107 1.322 -3.128 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.864 -0.475 -4.569 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.322 1.828 -4.172 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.080 0.031 -5.613 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.309 1.182 -5.414 1.00 0.00 C ATOM 0 H PHE A 8 -5.746 -1.500 -0.345 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.283 -1.923 -1.656 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.475 -1.060 -2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.260 0.436 -1.710 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.118 1.820 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.458 -1.364 -4.722 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.727 2.716 -4.019 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.070 -0.467 -6.571 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.704 1.572 -6.219 1.00 0.00 H new ATOM 116 N ARG A 9 -3.221 0.946 -0.037 1.00 0.00 N ATOM 117 CA ARG A 9 -2.253 1.919 0.546 1.00 0.00 C ATOM 118 C ARG A 9 -1.292 1.204 1.498 1.00 0.00 C ATOM 119 O ARG A 9 -0.090 1.365 1.420 1.00 0.00 O ATOM 120 CB ARG A 9 -3.115 2.926 1.309 1.00 0.00 C ATOM 121 CG ARG A 9 -2.358 4.249 1.440 1.00 0.00 C ATOM 122 CD ARG A 9 -2.339 4.684 2.907 1.00 0.00 C ATOM 123 NE ARG A 9 -1.460 5.885 2.941 1.00 0.00 N ATOM 124 CZ ARG A 9 -1.910 7.010 3.425 1.00 0.00 C ATOM 125 NH1 ARG A 9 -2.449 7.039 4.613 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.819 8.105 2.721 1.00 0.00 N ATOM 0 H ARG A 9 -4.204 1.201 0.058 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.642 2.401 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.058 3.084 0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.361 2.536 2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.339 4.135 1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.835 5.015 0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.342 4.919 3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.951 3.893 3.548 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.506 5.828 2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.518 6.183 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.801 7.918 4.992 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.396 8.081 1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.171 8.985 3.099 1.00 0.00 H new ATOM 140 N LEU A 10 -1.811 0.414 2.399 1.00 0.00 N ATOM 141 CA LEU A 10 -0.927 -0.311 3.354 1.00 0.00 C ATOM 142 C LEU A 10 0.153 -1.085 2.593 1.00 0.00 C ATOM 143 O LEU A 10 1.330 -0.958 2.865 1.00 0.00 O ATOM 144 CB LEU A 10 -1.852 -1.272 4.100 1.00 0.00 C ATOM 145 CG LEU A 10 -1.082 -1.945 5.237 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.778 -1.655 6.568 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.044 -3.457 5.002 1.00 0.00 C ATOM 0 H LEU A 10 -2.809 0.240 2.514 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.411 0.367 4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.710 -0.731 4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.240 -2.025 3.414 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.065 -1.555 5.266 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.229 -2.135 7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.806 -0.579 6.737 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.796 -2.045 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.495 -3.937 5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.062 -3.846 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.548 -3.666 4.054 1.00 0.00 H new ATOM 159 N PHE A 11 -0.240 -1.887 1.641 1.00 0.00 N ATOM 160 CA PHE A 11 0.765 -2.669 0.863 1.00 0.00 C ATOM 161 C PHE A 11 1.750 -1.723 0.172 1.00 0.00 C ATOM 162 O PHE A 11 2.950 -1.862 0.298 1.00 0.00 O ATOM 163 CB PHE A 11 -0.052 -3.443 -0.171 1.00 0.00 C ATOM 164 CG PHE A 11 0.508 -4.838 -0.313 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.580 -5.680 0.803 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.954 -5.290 -1.561 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.099 -6.974 0.671 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.473 -6.583 -1.693 1.00 0.00 C ATOM 169 CZ PHE A 11 1.546 -7.425 -0.577 1.00 0.00 C ATOM 0 H PHE A 11 -1.212 -2.035 1.368 1.00 0.00 H new ATOM 0 HA PHE A 11 1.354 -3.332 1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.097 -3.489 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.024 -2.929 -1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.235 -5.332 1.766 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.897 -4.641 -2.422 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.154 -7.624 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.817 -6.931 -2.656 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.947 -8.423 -0.679 1.00 0.00 H new ATOM 179 N ASN A 12 1.253 -0.763 -0.557 1.00 0.00 N ATOM 180 CA ASN A 12 2.162 0.191 -1.256 1.00 0.00 C ATOM 181 C ASN A 12 3.105 0.854 -0.250 1.00 0.00 C ATOM 182 O ASN A 12 4.311 0.815 -0.396 1.00 0.00 O ATOM 183 CB ASN A 12 1.236 1.230 -1.889 1.00 0.00 C ATOM 184 CG ASN A 12 2.073 2.288 -2.610 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.721 3.451 -2.624 1.00 0.00 O ATOM 186 ND2 ASN A 12 3.174 1.933 -3.213 1.00 0.00 N ATOM 0 H ASN A 12 0.257 -0.597 -0.700 1.00 0.00 H new ATOM 0 HA ASN A 12 2.787 -0.303 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.557 0.747 -2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.620 1.699 -1.122 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.739 2.632 -3.696 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.470 0.957 -3.201 1.00 0.00 H new ATOM 193 N ARG A 13 2.567 1.464 0.770 1.00 0.00 N ATOM 194 CA ARG A 13 3.434 2.130 1.784 1.00 0.00 C ATOM 195 C ARG A 13 4.466 1.138 2.331 1.00 0.00 C ATOM 196 O ARG A 13 5.652 1.398 2.327 1.00 0.00 O ATOM 197 CB ARG A 13 2.478 2.574 2.893 1.00 0.00 C ATOM 198 CG ARG A 13 3.283 3.145 4.062 1.00 0.00 C ATOM 199 CD ARG A 13 3.467 2.065 5.131 1.00 0.00 C ATOM 200 NE ARG A 13 2.105 1.843 5.692 1.00 0.00 N ATOM 201 CZ ARG A 13 1.966 1.372 6.901 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.356 0.158 7.177 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.437 2.115 7.835 1.00 0.00 N ATOM 0 H ARG A 13 1.564 1.530 0.946 1.00 0.00 H new ATOM 0 HA ARG A 13 3.990 2.969 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.786 3.326 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.877 1.729 3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.254 3.495 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.768 4.007 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.871 1.149 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.164 2.389 5.904 1.00 0.00 H new ATOM 0 HE ARG A 13 1.281 2.059 5.131 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.770 -0.423 6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.247 -0.210 8.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.132 3.064 7.620 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.329 1.746 8.780 1.00 0.00 H new ATOM 217 N SER A 14 4.021 0.004 2.799 1.00 0.00 N ATOM 218 CA SER A 14 4.978 -1.003 3.344 1.00 0.00 C ATOM 219 C SER A 14 6.050 -1.332 2.302 1.00 0.00 C ATOM 220 O SER A 14 7.220 -1.438 2.613 1.00 0.00 O ATOM 221 CB SER A 14 4.126 -2.236 3.643 1.00 0.00 C ATOM 222 OG SER A 14 3.796 -2.254 5.025 1.00 0.00 O ATOM 0 H SER A 14 3.039 -0.269 2.828 1.00 0.00 H new ATOM 0 HA SER A 14 5.498 -0.641 4.231 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.218 -2.220 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.670 -3.142 3.375 1.00 0.00 H new ATOM 0 HG SER A 14 3.248 -3.043 5.220 1.00 0.00 H new ATOM 228 N PHE A 15 5.662 -1.490 1.066 1.00 0.00 N ATOM 229 CA PHE A 15 6.660 -1.811 0.006 1.00 0.00 C ATOM 230 C PHE A 15 7.658 -0.660 -0.147 1.00 0.00 C ATOM 231 O PHE A 15 8.855 -0.846 -0.053 1.00 0.00 O ATOM 232 CB PHE A 15 5.839 -1.983 -1.273 1.00 0.00 C ATOM 233 CG PHE A 15 5.939 -3.413 -1.746 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.133 -3.885 -2.301 1.00 0.00 C ATOM 235 CD2 PHE A 15 4.835 -4.267 -1.632 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.226 -5.212 -2.742 1.00 0.00 C ATOM 237 CE2 PHE A 15 4.927 -5.593 -2.071 1.00 0.00 C ATOM 238 CZ PHE A 15 6.122 -6.065 -2.625 1.00 0.00 C ATOM 0 H PHE A 15 4.697 -1.411 0.744 1.00 0.00 H new ATOM 0 HA PHE A 15 7.239 -2.704 0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.797 -1.722 -1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.204 -1.307 -2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.984 -3.226 -2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.912 -3.902 -1.205 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.148 -5.576 -3.171 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.076 -6.252 -1.982 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.193 -7.088 -2.963 1.00 0.00 H new ATOM 248 N THR A 16 7.174 0.529 -0.382 1.00 0.00 N ATOM 249 CA THR A 16 8.095 1.691 -0.540 1.00 0.00 C ATOM 250 C THR A 16 8.832 1.964 0.773 1.00 0.00 C ATOM 251 O THR A 16 10.004 2.287 0.783 1.00 0.00 O ATOM 252 CB THR A 16 7.188 2.869 -0.901 1.00 0.00 C ATOM 253 OG1 THR A 16 5.994 2.379 -1.496 1.00 0.00 O ATOM 254 CG2 THR A 16 7.911 3.789 -1.886 1.00 0.00 C ATOM 0 H THR A 16 6.181 0.746 -0.471 1.00 0.00 H new ATOM 0 HA THR A 16 8.856 1.514 -1.300 1.00 0.00 H new ATOM 0 HB THR A 16 6.942 3.429 0.001 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.350 2.147 -0.794 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.264 4.628 -2.142 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.827 4.164 -1.429 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.158 3.232 -2.790 1.00 0.00 H new ATOM 262 N GLN A 17 8.157 1.836 1.882 1.00 0.00 N ATOM 263 CA GLN A 17 8.820 2.088 3.193 1.00 0.00 C ATOM 264 C GLN A 17 9.925 1.055 3.434 1.00 0.00 C ATOM 265 O GLN A 17 11.031 1.392 3.808 1.00 0.00 O ATOM 266 CB GLN A 17 7.710 1.939 4.235 1.00 0.00 C ATOM 267 CG GLN A 17 6.939 3.255 4.351 1.00 0.00 C ATOM 268 CD GLN A 17 7.546 4.105 5.469 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.751 4.206 5.585 1.00 0.00 O ATOM 270 NE2 GLN A 17 6.757 4.724 6.303 1.00 0.00 N ATOM 0 H GLN A 17 7.174 1.568 1.937 1.00 0.00 H new ATOM 0 HA GLN A 17 9.289 3.071 3.236 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.034 1.133 3.949 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.137 1.669 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.978 3.796 3.406 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.888 3.056 4.561 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.745 4.640 6.206 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.152 5.293 7.052 1.00 0.00 H new ATOM 279 N ALA A 18 9.634 -0.199 3.223 1.00 0.00 N ATOM 280 CA ALA A 18 10.668 -1.251 3.440 1.00 0.00 C ATOM 281 C ALA A 18 11.763 -1.145 2.375 1.00 0.00 C ATOM 282 O ALA A 18 12.932 -1.031 2.682 1.00 0.00 O ATOM 283 CB ALA A 18 9.918 -2.577 3.310 1.00 0.00 C ATOM 0 H ALA A 18 8.726 -0.541 2.910 1.00 0.00 H new ATOM 0 HA ALA A 18 11.158 -1.154 4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.613 -3.404 3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.131 -2.625 4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.475 -2.648 2.317 1.00 0.00 H new ATOM 289 N LEU A 19 11.391 -1.182 1.124 1.00 0.00 N ATOM 290 CA LEU A 19 12.411 -1.084 0.041 1.00 0.00 C ATOM 291 C LEU A 19 13.248 0.185 0.216 1.00 0.00 C ATOM 292 O LEU A 19 14.328 0.309 -0.328 1.00 0.00 O ATOM 293 CB LEU A 19 11.604 -1.020 -1.257 1.00 0.00 C ATOM 294 CG LEU A 19 12.509 -0.549 -2.397 1.00 0.00 C ATOM 295 CD1 LEU A 19 12.265 -1.415 -3.634 1.00 0.00 C ATOM 296 CD2 LEU A 19 12.191 0.911 -2.727 1.00 0.00 C ATOM 0 H LEU A 19 10.427 -1.276 0.806 1.00 0.00 H new ATOM 0 HA LEU A 19 13.105 -1.925 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.190 -2.001 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.762 -0.338 -1.141 1.00 0.00 H new ATOM 0 HG LEU A 19 13.552 -0.636 -2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.910 -1.079 -4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.489 -2.456 -3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.222 -1.328 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.835 1.249 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.148 0.996 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.364 1.529 -1.846 1.00 0.00 H new ATOM 308 N GLY A 20 12.758 1.131 0.971 1.00 0.00 N ATOM 309 CA GLY A 20 13.527 2.390 1.180 1.00 0.00 C ATOM 310 C GLY A 20 14.572 2.178 2.281 1.00 0.00 C ATOM 311 O GLY A 20 15.314 3.077 2.623 1.00 0.00 O ATOM 0 H GLY A 20 11.859 1.086 1.451 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.016 2.687 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.851 3.199 1.457 1.00 0.00 H new ATOM 315 N LYS A 21 14.640 0.996 2.843 1.00 0.00 N ATOM 316 CA LYS A 21 15.641 0.743 3.919 1.00 0.00 C ATOM 317 C LYS A 21 17.034 0.558 3.312 1.00 0.00 C ATOM 318 O LYS A 21 18.023 0.532 4.017 1.00 0.00 O ATOM 319 CB LYS A 21 15.175 -0.546 4.597 1.00 0.00 C ATOM 320 CG LYS A 21 14.105 -0.218 5.639 1.00 0.00 C ATOM 321 CD LYS A 21 14.712 0.661 6.734 1.00 0.00 C ATOM 322 CE LYS A 21 14.289 2.115 6.514 1.00 0.00 C ATOM 323 NZ LYS A 21 13.004 2.258 7.255 1.00 0.00 N ATOM 0 H LYS A 21 14.048 0.201 2.603 1.00 0.00 H new ATOM 0 HA LYS A 21 15.710 1.572 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.774 -1.236 3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 21 16.019 -1.045 5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.268 0.297 5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.710 -1.137 6.072 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.381 0.319 7.715 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.799 0.581 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.042 2.807 6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.160 2.333 5.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.650 3.230 7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.305 1.592 6.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.159 2.052 8.262 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 17.155 0.427 2.018 1.00 0.00 N