USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=2 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 2 GLY CA :...(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 2 GLY CA :...(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 2 GLY CA :...(NH2R) USER MOD NoAdj-H: A 21 LYS HZ1 : A 21 LYS NZ : A 20 GLY O :(NH2R) USER MOD NoAdj-H: A 21 LYS HZ2 : A 21 LYS NZ : A 20 GLY O :(NH2R) USER MOD NoAdj-H: A 21 LYS HZ3 : A 21 LYS NZ : A 20 GLY O :(NH2R) USER MOD Single : A 5 SER OG : rot -37:sc= -36.3! USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 14 SER OG : rot 40:sc= -33.3! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.352 -1.458 -1.340 1.00 7.73 N ATOM 2 CA SER A 1 -14.169 -1.514 -1.272 1.00 7.20 C ATOM 3 C SER A 1 -13.817 -1.589 -1.190 1.00 6.34 C ATOM 4 O SER A 1 -13.811 -1.625 -1.235 1.00 6.54 O ATOM 5 CB SER A 1 -14.254 -1.558 -1.299 1.00 7.76 C ATOM 6 OG SER A 1 -14.307 -1.537 -1.362 1.00 8.13 O ATOM 0 HA SER A 1 -13.261 -1.095 -0.837 1.00 7.20 H new ATOM 0 HB2 SER A 1 -13.983 -2.596 -1.494 1.00 7.76 H new ATOM 0 HB3 SER A 1 -14.871 -1.553 -0.400 1.00 7.76 H new ATOM 14 N GLY A 2 -13.525 -1.614 -1.070 1.00 5.70 N ATOM 15 CA GLY A 2 -13.174 -1.687 -0.986 1.00 5.18 C ATOM 16 C GLY A 2 -12.623 -1.567 -0.783 1.00 4.25 C ATOM 17 O GLY A 2 -12.514 -1.508 -0.694 1.00 4.43 O ATOM 0 HA2 GLY A 2 -13.365 -2.554 -0.353 1.00 5.18 H new ATOM 0 HA3 GLY A 2 -12.877 -2.065 -1.964 1.00 5.18 H new ATOM 21 N SER A 3 -12.274 -1.530 -0.708 1.00 3.71 N ATOM 22 CA SER A 3 -11.729 -1.413 -0.511 1.00 3.23 C ATOM 23 C SER A 3 -10.716 -1.621 -0.525 1.00 2.31 C ATOM 24 O SER A 3 -10.353 -1.978 -0.190 1.00 2.65 O ATOM 25 CB SER A 3 -12.004 -1.410 -0.322 1.00 3.99 C ATOM 26 OG SER A 3 -12.231 -1.348 -0.253 1.00 4.61 O ATOM 0 HA SER A 3 -10.788 -0.934 -0.781 1.00 3.23 H new ATOM 0 HB2 SER A 3 -12.158 -2.489 -0.306 1.00 3.99 H new ATOM 0 HB3 SER A 3 -11.511 -1.145 0.613 1.00 3.99 H new ATOM 32 N LEU A 4 -10.258 -1.402 -0.909 1.00 1.66 N ATOM 33 CA LEU A 4 -9.269 -1.588 -0.944 1.00 1.11 C ATOM 34 C LEU A 4 -8.375 -0.567 -0.627 1.00 0.52 C ATOM 35 O LEU A 4 -7.256 -0.848 -0.468 1.00 0.32 O ATOM 36 CB LEU A 4 -9.364 -1.957 -1.904 1.00 1.65 C ATOM 37 CG LEU A 4 -9.496 -2.716 -2.245 1.00 2.35 C ATOM 38 CD1 LEU A 4 -9.828 -3.089 -2.650 1.00 3.00 C ATOM 39 CD2 LEU A 4 -9.300 -3.052 -2.571 1.00 3.14 C ATOM 0 HA LEU A 4 -8.784 -2.216 -0.196 1.00 1.11 H new ATOM 0 HB2 LEU A 4 -10.174 -1.357 -2.319 1.00 1.65 H new ATOM 0 HB3 LEU A 4 -8.444 -1.628 -2.386 1.00 1.65 H new ATOM 0 HG LEU A 4 -9.527 -2.317 -1.231 1.00 2.35 H new ATOM 0 HD11 LEU A 4 -9.442 -4.107 -2.607 1.00 3.00 H new ATOM 0 HD12 LEU A 4 -10.880 -3.088 -2.366 1.00 3.00 H new ATOM 0 HD13 LEU A 4 -9.726 -2.705 -3.665 1.00 3.00 H new ATOM 0 HD21 LEU A 4 -9.947 -3.928 -2.624 1.00 3.14 H new ATOM 0 HD22 LEU A 4 -9.222 -2.598 -3.559 1.00 3.14 H new ATOM 0 HD23 LEU A 4 -8.309 -3.353 -2.231 1.00 3.14 H new ATOM 51 N SER A 5 -8.859 0.615 -0.534 1.00 0.41 N ATOM 52 CA SER A 5 -8.037 1.652 -0.227 1.00 0.49 C ATOM 53 C SER A 5 -7.045 1.369 0.889 1.00 0.34 C ATOM 54 O SER A 5 -5.861 1.302 0.674 1.00 0.32 O ATOM 55 CB SER A 5 -8.927 2.625 0.108 1.00 0.99 C ATOM 56 OG SER A 5 -9.113 3.062 0.206 1.00 1.77 O ATOM 0 H SER A 5 -9.839 0.859 -0.674 1.00 0.41 H new ATOM 0 HA SER A 5 -7.373 1.909 -1.053 1.00 0.49 H new ATOM 0 HB2 SER A 5 -9.664 2.362 -0.651 1.00 0.99 H new ATOM 0 HB3 SER A 5 -9.249 2.160 1.040 1.00 0.99 H new ATOM 0 HG SER A 5 -8.449 3.600 0.685 1.00 1.77 H new ATOM 62 N THR A 6 -7.519 1.201 2.080 1.00 0.34 N ATOM 63 CA THR A 6 -6.603 0.922 3.208 1.00 0.31 C ATOM 64 C THR A 6 -5.604 -0.170 2.828 1.00 0.24 C ATOM 65 O THR A 6 -4.412 0.020 2.887 1.00 0.28 O ATOM 66 CB THR A 6 -7.499 0.448 4.334 1.00 0.46 C ATOM 67 OG1 THR A 6 -8.474 0.608 4.251 1.00 1.16 O ATOM 68 CG2 THR A 6 -7.350 0.842 5.321 1.00 1.18 C ATOM 0 H THR A 6 -8.508 1.245 2.324 1.00 0.34 H new ATOM 0 HA THR A 6 -6.021 1.800 3.488 1.00 0.31 H new ATOM 0 HB THR A 6 -7.187 -0.590 4.219 1.00 0.46 H new ATOM 0 HG21 THR A 6 -8.075 0.398 6.003 1.00 1.18 H new ATOM 0 HG22 THR A 6 -6.341 0.606 5.659 1.00 1.18 H new ATOM 0 HG23 THR A 6 -7.483 1.924 5.305 1.00 1.18 H new ATOM 76 N PHE A 7 -6.082 -1.312 2.438 1.00 0.23 N ATOM 77 CA PHE A 7 -5.159 -2.414 2.054 1.00 0.22 C ATOM 78 C PHE A 7 -4.141 -1.916 1.027 1.00 0.21 C ATOM 79 O PHE A 7 -2.950 -1.966 1.246 1.00 0.24 O ATOM 80 CB PHE A 7 -6.056 -3.485 1.444 1.00 0.28 C ATOM 81 CG PHE A 7 -6.047 -4.588 2.119 1.00 0.86 C ATOM 82 CD1 PHE A 7 -5.430 -5.428 2.365 1.00 1.21 C ATOM 83 CD2 PHE A 7 -6.657 -4.773 2.499 1.00 1.85 C ATOM 84 CE1 PHE A 7 -5.422 -6.451 2.991 1.00 1.76 C ATOM 85 CE2 PHE A 7 -6.650 -5.796 3.125 1.00 2.50 C ATOM 86 CZ PHE A 7 -6.032 -6.635 3.371 1.00 2.28 C ATOM 0 H PHE A 7 -7.075 -1.533 2.367 1.00 0.23 H new ATOM 0 HA PHE A 7 -4.592 -2.794 2.904 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -7.077 -3.108 1.386 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -5.732 -3.686 0.423 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -4.475 -5.313 1.875 1.00 1.21 H new ATOM 0 HD2 PHE A 7 -7.530 -4.137 2.489 1.00 1.85 H new ATOM 0 HE1 PHE A 7 -4.550 -7.088 3.001 1.00 1.76 H new ATOM 0 HE2 PHE A 7 -7.606 -5.912 3.614 1.00 2.50 H new ATOM 0 HZ PHE A 7 -6.237 -7.496 3.990 1.00 2.28 H new ATOM 96 N PHE A 8 -4.601 -1.438 -0.094 1.00 0.22 N ATOM 97 CA PHE A 8 -3.659 -0.938 -1.133 1.00 0.23 C ATOM 98 C PHE A 8 -2.672 0.056 -0.519 1.00 0.19 C ATOM 99 O PHE A 8 -1.475 -0.104 -0.619 1.00 0.20 O ATOM 100 CB PHE A 8 -4.542 -0.245 -2.166 1.00 0.29 C ATOM 101 CG PHE A 8 -4.085 -0.377 -3.391 1.00 0.81 C ATOM 102 CD1 PHE A 8 -3.887 -1.237 -3.906 1.00 1.42 C ATOM 103 CD2 PHE A 8 -3.858 0.362 -4.012 1.00 1.49 C ATOM 104 CE1 PHE A 8 -3.462 -1.359 -5.041 1.00 1.99 C ATOM 105 CE2 PHE A 8 -3.434 0.240 -5.148 1.00 2.06 C ATOM 106 CZ PHE A 8 -3.236 -0.620 -5.662 1.00 2.15 C ATOM 0 H PHE A 8 -5.590 -1.372 -0.336 1.00 0.22 H new ATOM 0 HA PHE A 8 -3.068 -1.741 -1.574 1.00 0.23 H new ATOM 0 HB2 PHE A 8 -5.550 -0.657 -2.112 1.00 0.29 H new ATOM 0 HB3 PHE A 8 -4.617 0.815 -1.922 1.00 0.29 H new ATOM 0 HD1 PHE A 8 -4.080 -2.158 -3.375 1.00 1.42 H new ATOM 0 HD2 PHE A 8 -4.000 1.369 -3.648 1.00 1.49 H new ATOM 0 HE1 PHE A 8 -3.318 -2.366 -5.405 1.00 1.99 H new ATOM 0 HE2 PHE A 8 -3.243 1.160 -5.680 1.00 2.06 H new ATOM 0 HZ PHE A 8 -2.859 -0.706 -6.671 1.00 2.15 H new ATOM 116 N ARG A 9 -3.166 1.080 0.116 1.00 0.21 N ATOM 117 CA ARG A 9 -2.256 2.082 0.736 1.00 0.22 C ATOM 118 C ARG A 9 -1.251 1.386 1.654 1.00 0.18 C ATOM 119 O ARG A 9 -0.061 1.596 1.558 1.00 0.21 O ATOM 120 CB ARG A 9 -3.170 3.001 1.543 1.00 0.25 C ATOM 121 CG ARG A 9 -2.967 4.211 1.365 1.00 0.92 C ATOM 122 CD ARG A 9 -3.237 5.037 1.612 1.00 1.48 C ATOM 123 NE ARG A 9 -3.277 5.730 1.639 1.00 2.09 N ATOM 124 CZ ARG A 9 -3.438 6.372 1.673 1.00 2.80 C ATOM 125 NH1 ARG A 9 -3.960 6.855 1.346 1.00 3.27 N ATOM 126 NH2 ARG A 9 -3.078 6.531 2.034 1.00 3.49 N ATOM 0 H ARG A 9 -4.162 1.267 0.233 1.00 0.21 H new ATOM 0 HA ARG A 9 -1.679 2.632 -0.008 1.00 0.22 H new ATOM 0 HB2 ARG A 9 -4.206 2.778 1.288 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -3.047 2.776 2.602 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -1.901 4.272 1.584 1.00 0.92 H new ATOM 0 HG3 ARG A 9 -3.075 4.278 0.282 1.00 0.92 H new ATOM 0 HD2 ARG A 9 -4.297 4.871 1.421 1.00 1.48 H new ATOM 0 HD3 ARG A 9 -3.079 4.892 2.681 1.00 1.48 H new ATOM 0 HE ARG A 9 -2.271 5.887 1.572 1.00 2.09 H new ATOM 0 HH11 ARG A 9 -4.627 6.498 0.662 1.00 3.27 H new ATOM 0 HH12 ARG A 9 -3.973 7.842 1.604 1.00 3.27 H new ATOM 0 HH21 ARG A 9 -2.421 5.859 2.429 1.00 3.49 H new ATOM 0 HH22 ARG A 9 -3.048 7.507 2.328 1.00 3.49 H new ATOM 140 N LEU A 10 -1.721 0.557 2.542 1.00 0.18 N ATOM 141 CA LEU A 10 -0.792 -0.153 3.464 1.00 0.20 C ATOM 142 C LEU A 10 0.267 -0.915 2.666 1.00 0.18 C ATOM 143 O LEU A 10 1.448 -0.800 2.915 1.00 0.20 O ATOM 144 CB LEU A 10 -1.674 -1.122 4.245 1.00 0.24 C ATOM 145 CG LEU A 10 -1.311 -1.207 5.547 1.00 0.77 C ATOM 146 CD1 LEU A 10 -1.655 -0.960 6.319 1.00 1.42 C ATOM 147 CD2 LEU A 10 -1.256 -1.873 5.908 1.00 1.69 C ATOM 0 H LEU A 10 -2.709 0.340 2.670 1.00 0.18 H new ATOM 0 HA LEU A 10 -0.259 0.534 4.122 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.713 -0.799 4.179 1.00 0.24 H new ATOM 0 HB3 LEU A 10 -1.618 -2.110 3.789 1.00 0.24 H new ATOM 0 HG LEU A 10 -0.588 -0.549 5.065 1.00 0.77 H new ATOM 0 HD11 LEU A 10 -0.983 -1.250 7.126 1.00 1.42 H new ATOM 0 HD12 LEU A 10 -1.788 0.122 6.329 1.00 1.42 H new ATOM 0 HD13 LEU A 10 -2.621 -1.445 6.459 1.00 1.42 H new ATOM 0 HD21 LEU A 10 -0.951 -1.703 6.941 1.00 1.69 H new ATOM 0 HD22 LEU A 10 -2.223 -2.376 5.893 1.00 1.69 H new ATOM 0 HD23 LEU A 10 -0.515 -2.497 5.409 1.00 1.69 H new ATOM 159 N PHE A 11 -0.146 -1.692 1.707 1.00 0.20 N ATOM 160 CA PHE A 11 0.838 -2.460 0.894 1.00 0.22 C ATOM 161 C PHE A 11 1.837 -1.508 0.235 1.00 0.21 C ATOM 162 O PHE A 11 3.033 -1.686 0.331 1.00 0.22 O ATOM 163 CB PHE A 11 0.002 -3.176 -0.165 1.00 0.27 C ATOM 164 CG PHE A 11 0.364 -4.427 -0.331 1.00 0.81 C ATOM 165 CD1 PHE A 11 0.354 -5.181 0.326 1.00 1.44 C ATOM 166 CD2 PHE A 11 0.709 -4.832 -1.140 1.00 1.51 C ATOM 167 CE1 PHE A 11 0.690 -6.341 0.172 1.00 2.01 C ATOM 168 CE2 PHE A 11 1.045 -5.992 -1.294 1.00 2.09 C ATOM 169 CZ PHE A 11 1.035 -6.746 -0.638 1.00 2.17 C ATOM 0 H PHE A 11 -1.123 -1.830 1.450 1.00 0.20 H new ATOM 0 HA PHE A 11 1.417 -3.159 1.498 1.00 0.22 H new ATOM 0 HB2 PHE A 11 -1.049 -3.140 0.121 1.00 0.27 H new ATOM 0 HB3 PHE A 11 0.092 -2.646 -1.113 1.00 0.27 H new ATOM 0 HD1 PHE A 11 -0.006 -4.930 1.313 1.00 1.44 H new ATOM 0 HD2 PHE A 11 0.806 -4.184 -1.999 1.00 1.51 H new ATOM 0 HE1 PHE A 11 0.593 -6.989 1.031 1.00 2.01 H new ATOM 0 HE2 PHE A 11 1.406 -6.242 -2.281 1.00 2.09 H new ATOM 0 HZ PHE A 11 1.337 -7.771 -0.795 1.00 2.17 H new ATOM 179 N ASN A 12 1.357 -0.498 -0.434 1.00 0.24 N ATOM 180 CA ASN A 12 2.280 0.464 -1.097 1.00 0.25 C ATOM 181 C ASN A 12 3.218 1.093 -0.066 1.00 0.22 C ATOM 182 O ASN A 12 4.420 1.098 -0.228 1.00 0.21 O ATOM 183 CB ASN A 12 1.370 1.526 -1.710 1.00 0.30 C ATOM 184 CG ASN A 12 1.740 1.923 -2.833 1.00 0.97 C ATOM 185 OD1 ASN A 12 1.925 1.854 -3.239 1.00 1.76 O ATOM 186 ND2 ASN A 12 1.857 2.339 -3.355 1.00 1.62 N ATOM 0 H ASN A 12 0.364 -0.297 -0.551 1.00 0.24 H new ATOM 0 HA ASN A 12 2.909 -0.017 -1.846 1.00 0.25 H new ATOM 0 HB2 ASN A 12 0.361 1.122 -1.793 1.00 0.30 H new ATOM 0 HB3 ASN A 12 1.317 2.379 -1.034 1.00 0.30 H new ATOM 0 HD21 ASN A 12 2.295 1.981 -4.204 1.00 1.62 H new ATOM 0 HD22 ASN A 12 1.595 3.323 -3.292 1.00 1.62 H new ATOM 193 N ARG A 13 2.679 1.622 0.994 1.00 0.24 N ATOM 194 CA ARG A 13 3.541 2.249 2.034 1.00 0.25 C ATOM 195 C ARG A 13 4.562 1.238 2.554 1.00 0.20 C ATOM 196 O ARG A 13 5.743 1.506 2.605 1.00 0.20 O ATOM 197 CB ARG A 13 2.581 2.661 3.147 1.00 0.30 C ATOM 198 CG ARG A 13 2.777 3.846 3.586 1.00 0.87 C ATOM 199 CD ARG A 13 2.602 4.425 4.192 1.00 1.45 C ATOM 200 NE ARG A 13 2.632 5.053 4.630 1.00 2.04 N ATOM 201 CZ ARG A 13 2.651 5.592 5.046 1.00 2.74 C ATOM 202 NH1 ARG A 13 2.102 5.878 5.511 1.00 3.23 N ATOM 203 NH2 ARG A 13 3.219 5.846 4.998 1.00 3.40 N ATOM 0 H ARG A 13 1.678 1.648 1.187 1.00 0.24 H new ATOM 0 HA ARG A 13 4.104 3.098 1.646 1.00 0.25 H new ATOM 0 HB2 ARG A 13 1.558 2.585 2.778 1.00 0.30 H new ATOM 0 HB3 ARG A 13 2.675 1.957 3.974 1.00 0.30 H new ATOM 0 HG2 ARG A 13 3.866 3.844 3.641 1.00 0.87 H new ATOM 0 HG3 ARG A 13 2.504 4.419 2.700 1.00 0.87 H new ATOM 0 HD2 ARG A 13 1.551 4.538 3.925 1.00 1.45 H new ATOM 0 HD3 ARG A 13 2.646 3.720 5.022 1.00 1.45 H new ATOM 0 HE ARG A 13 2.864 5.634 3.825 1.00 2.04 H new ATOM 0 HH11 ARG A 13 1.187 5.429 5.557 1.00 3.23 H new ATOM 0 HH12 ARG A 13 2.293 6.704 6.078 1.00 3.23 H new ATOM 0 HH21 ARG A 13 3.911 5.434 4.372 1.00 3.40 H new ATOM 0 HH22 ARG A 13 3.456 6.673 5.546 1.00 3.40 H new ATOM 217 N SER A 14 4.117 0.076 2.938 1.00 0.22 N ATOM 218 CA SER A 14 5.063 -0.951 3.454 1.00 0.21 C ATOM 219 C SER A 14 6.128 -1.264 2.403 1.00 0.16 C ATOM 220 O SER A 14 7.304 -1.297 2.690 1.00 0.18 O ATOM 221 CB SER A 14 4.203 -2.180 3.724 1.00 0.28 C ATOM 222 OG SER A 14 4.253 -2.721 4.110 1.00 1.27 O ATOM 0 H SER A 14 3.138 -0.208 2.917 1.00 0.22 H new ATOM 0 HA SER A 14 5.588 -0.616 4.348 1.00 0.21 H new ATOM 0 HB2 SER A 14 3.249 -1.749 4.029 1.00 0.28 H new ATOM 0 HB3 SER A 14 4.059 -2.602 2.729 1.00 0.28 H new ATOM 0 HG SER A 14 4.630 -2.469 4.979 1.00 1.27 H new ATOM 228 N PHE A 15 5.725 -1.493 1.188 1.00 0.18 N ATOM 229 CA PHE A 15 6.715 -1.802 0.120 1.00 0.19 C ATOM 230 C PHE A 15 7.690 -0.639 -0.049 1.00 0.15 C ATOM 231 O PHE A 15 8.887 -0.818 -0.051 1.00 0.19 O ATOM 232 CB PHE A 15 5.885 -1.993 -1.144 1.00 0.27 C ATOM 233 CG PHE A 15 6.387 -2.932 -1.932 1.00 0.81 C ATOM 234 CD1 PHE A 15 6.383 -3.908 -1.750 1.00 1.49 C ATOM 235 CD2 PHE A 15 6.857 -2.827 -2.844 1.00 1.41 C ATOM 236 CE1 PHE A 15 6.848 -4.779 -2.480 1.00 2.06 C ATOM 237 CE2 PHE A 15 7.322 -3.698 -3.574 1.00 1.96 C ATOM 238 CZ PHE A 15 7.318 -4.674 -3.392 1.00 2.12 C ATOM 0 H PHE A 15 4.751 -1.480 0.886 1.00 0.18 H new ATOM 0 HA PHE A 15 7.312 -2.684 0.353 1.00 0.19 H new ATOM 0 HB2 PHE A 15 4.864 -2.258 -0.870 1.00 0.27 H new ATOM 0 HB3 PHE A 15 5.834 -1.051 -1.690 1.00 0.27 H new ATOM 0 HD1 PHE A 15 5.928 -4.233 -0.826 1.00 1.49 H new ATOM 0 HD2 PHE A 15 6.953 -1.814 -3.206 1.00 1.41 H new ATOM 0 HE1 PHE A 15 6.752 -5.792 -2.118 1.00 2.06 H new ATOM 0 HE2 PHE A 15 7.777 -3.373 -4.498 1.00 1.96 H new ATOM 0 HZ PHE A 15 7.720 -5.458 -4.016 1.00 2.12 H new ATOM 248 N THR A 16 7.188 0.552 -0.192 1.00 0.18 N ATOM 249 CA THR A 16 8.087 1.726 -0.361 1.00 0.21 C ATOM 250 C THR A 16 9.006 1.866 0.849 1.00 0.19 C ATOM 251 O THR A 16 10.196 2.036 0.720 1.00 0.26 O ATOM 252 CB THR A 16 7.155 2.927 -0.465 1.00 0.29 C ATOM 253 OG1 THR A 16 6.239 2.791 -0.897 1.00 1.01 O ATOM 254 CG2 THR A 16 7.502 3.798 -1.032 1.00 1.11 C ATOM 0 H THR A 16 6.191 0.765 -0.199 1.00 0.18 H new ATOM 0 HA THR A 16 8.728 1.631 -1.237 1.00 0.21 H new ATOM 0 HB THR A 16 7.116 3.083 0.613 1.00 0.29 H new ATOM 0 HG21 THR A 16 6.734 4.571 -1.018 1.00 1.11 H new ATOM 0 HG22 THR A 16 8.415 4.186 -0.580 1.00 1.11 H new ATOM 0 HG23 THR A 16 7.703 3.505 -2.062 1.00 1.11 H new ATOM 262 N GLN A 17 8.463 1.795 2.025 1.00 0.21 N ATOM 263 CA GLN A 17 9.306 1.924 3.243 1.00 0.28 C ATOM 264 C GLN A 17 10.334 0.799 3.295 1.00 0.29 C ATOM 265 O GLN A 17 11.496 1.022 3.532 1.00 0.38 O ATOM 266 CB GLN A 17 8.334 1.812 4.409 1.00 0.36 C ATOM 267 CG GLN A 17 8.610 2.498 5.371 1.00 1.00 C ATOM 268 CD GLN A 17 8.435 2.625 6.228 1.00 1.57 C ATOM 269 OE1 GLN A 17 8.298 2.613 6.384 1.00 2.25 O ATOM 270 NE2 GLN A 17 8.433 2.749 6.793 1.00 2.27 N ATOM 0 H GLN A 17 7.468 1.653 2.199 1.00 0.21 H new ATOM 0 HA GLN A 17 9.861 2.862 3.263 1.00 0.28 H new ATOM 0 HB2 GLN A 17 7.338 2.084 4.060 1.00 0.36 H new ATOM 0 HB3 GLN A 17 8.287 0.770 4.725 1.00 0.36 H new ATOM 0 HG2 GLN A 17 9.693 2.378 5.401 1.00 1.00 H new ATOM 0 HG3 GLN A 17 8.410 3.493 4.974 1.00 1.00 H new ATOM 0 HE21 GLN A 17 9.270 3.130 7.234 1.00 2.27 H new ATOM 0 HE22 GLN A 17 7.593 2.587 7.348 1.00 2.27 H new ATOM 279 N ALA A 18 9.915 -0.408 3.075 1.00 0.28 N ATOM 280 CA ALA A 18 10.869 -1.546 3.113 1.00 0.36 C ATOM 281 C ALA A 18 11.919 -1.388 2.020 1.00 0.39 C ATOM 282 O ALA A 18 13.094 -1.465 2.260 1.00 0.49 O ATOM 283 CB ALA A 18 10.020 -2.783 2.860 1.00 0.39 C ATOM 0 H ALA A 18 8.948 -0.659 2.869 1.00 0.28 H new ATOM 0 HA ALA A 18 11.402 -1.605 4.062 1.00 0.36 H new ATOM 0 HB1 ALA A 18 10.655 -3.669 2.873 1.00 0.39 H new ATOM 0 HB2 ALA A 18 9.261 -2.869 3.638 1.00 0.39 H new ATOM 0 HB3 ALA A 18 9.535 -2.699 1.888 1.00 0.39 H new ATOM 289 N LEU A 19 11.505 -1.168 0.822 1.00 0.42 N ATOM 290 CA LEU A 19 12.481 -1.006 -0.284 1.00 0.52 C ATOM 291 C LEU A 19 13.459 0.100 0.034 1.00 0.59 C ATOM 292 O LEU A 19 14.587 0.016 -0.283 1.00 0.79 O ATOM 293 CB LEU A 19 11.650 -0.644 -1.486 1.00 0.64 C ATOM 294 CG LEU A 19 12.067 -1.236 -2.587 1.00 1.03 C ATOM 295 CD1 LEU A 19 11.787 -1.766 -3.152 1.00 1.69 C ATOM 296 CD2 LEU A 19 12.192 -0.958 -3.210 1.00 1.81 C ATOM 0 H LEU A 19 10.525 -1.091 0.550 1.00 0.42 H new ATOM 0 HA LEU A 19 13.069 -1.909 -0.449 1.00 0.52 H new ATOM 0 HB2 LEU A 19 10.611 -0.919 -1.301 1.00 0.64 H new ATOM 0 HB3 LEU A 19 11.674 0.437 -1.627 1.00 0.64 H new ATOM 0 HG LEU A 19 12.637 -1.483 -1.691 1.00 1.03 H new ATOM 0 HD11 LEU A 19 12.560 -1.943 -3.899 1.00 1.69 H new ATOM 0 HD12 LEU A 19 11.526 -2.708 -2.670 1.00 1.69 H new ATOM 0 HD13 LEU A 19 10.904 -1.349 -3.636 1.00 1.69 H new ATOM 0 HD21 LEU A 19 12.526 -1.737 -3.896 1.00 1.81 H new ATOM 0 HD22 LEU A 19 11.280 -0.503 -3.595 1.00 1.81 H new ATOM 0 HD23 LEU A 19 12.967 -0.197 -3.120 1.00 1.81 H new ATOM 308 N GLY A 20 13.035 1.138 0.657 1.00 0.57 N ATOM 309 CA GLY A 20 13.940 2.248 0.994 1.00 0.71 C ATOM 310 C GLY A 20 14.367 2.650 1.068 1.00 1.58 C ATOM 311 O GLY A 20 15.110 3.540 1.330 1.00 1.81 O ATOM 0 H GLY A 20 12.069 1.271 0.958 1.00 0.57 H new ATOM 0 HA2 GLY A 20 13.200 3.003 0.730 1.00 0.71 H new ATOM 0 HA3 GLY A 20 13.846 2.071 2.065 1.00 0.71 H new ATOM 315 N LYS A 21 13.906 2.004 0.840 1.00 2.49 N ATOM 316 CA LYS A 21 14.294 2.361 0.901 1.00 3.85 C ATOM 317 C LYS A 21 14.409 2.437 0.797 1.00 4.58 C ATOM 318 O LYS A 21 14.447 2.449 0.753 1.00 5.12 O ATOM 319 CB LYS A 21 14.225 2.229 0.951 1.00 4.57 C ATOM 320 CG LYS A 21 14.423 2.381 0.999 1.00 5.50 C ATOM 321 CD LYS A 21 14.524 2.393 1.052 1.00 6.35 C ATOM 322 CE LYS A 21 14.696 2.405 1.122 1.00 7.23 C ATOM 323 NZ LYS A 21 14.722 2.487 1.163 1.00 7.92 N ATOM 0 HA LYS A 21 14.733 3.296 1.249 1.00 3.85 H new ATOM 0 HB2 LYS A 21 13.314 2.203 1.549 1.00 4.57 H new ATOM 0 HB3 LYS A 21 14.300 1.268 0.442 1.00 4.57 H new ATOM 0 HG2 LYS A 21 14.717 2.630 -0.020 1.00 5.50 H new ATOM 0 HG3 LYS A 21 13.898 3.248 1.400 1.00 5.50 H new ATOM 0 HD2 LYS A 21 14.333 3.448 1.250 1.00 6.35 H new ATOM 0 HD3 LYS A 21 14.173 1.837 1.921 1.00 6.35 H new ATOM 0 HE2 LYS A 21 14.812 1.611 1.860 1.00 7.23 H new ATOM 0 HE3 LYS A 21 15.400 2.197 0.316 1.00 7.23 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 14.467 2.488 0.754 1.00 5.09 N