USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=8 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+ -170:sc=-0.00606 (180deg=-0.106) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 120:sc= -2.1! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 12 ASN : amide:sc= -0.0169 K(o=-0.017,f=-2!) USER MOD Single : A 14 SER OG : rot 107:sc= 1.13 USER MOD Single : A 16 THR OG1 : rot -98:sc= -0.537 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.0113) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.628 -3.163 -7.920 1.00 0.00 N ATOM 2 CA SER A 1 -10.837 -3.795 -9.015 1.00 0.00 C ATOM 3 C SER A 1 -9.971 -4.928 -8.456 1.00 0.00 C ATOM 4 O SER A 1 -9.754 -5.933 -9.104 1.00 0.00 O ATOM 5 CB SER A 1 -9.960 -2.672 -9.567 1.00 0.00 C ATOM 6 OG SER A 1 -9.699 -2.914 -10.944 1.00 0.00 O ATOM 0 H1 SER A 1 -12.332 -2.516 -8.329 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.114 -3.901 -7.372 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.991 -2.630 -7.294 1.00 0.00 H new ATOM 0 HA SER A 1 -11.472 -4.232 -9.785 1.00 0.00 H new ATOM 0 HB2 SER A 1 -10.459 -1.711 -9.443 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.024 -2.619 -9.011 1.00 0.00 H new ATOM 0 HG SER A 1 -9.138 -2.195 -11.302 1.00 0.00 H new ATOM 14 N GLY A 2 -9.475 -4.773 -7.259 1.00 0.00 N ATOM 15 CA GLY A 2 -8.624 -5.842 -6.662 1.00 0.00 C ATOM 16 C GLY A 2 -8.268 -5.467 -5.222 1.00 0.00 C ATOM 17 O GLY A 2 -8.919 -5.880 -4.283 1.00 0.00 O ATOM 0 H GLY A 2 -9.622 -3.954 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.153 -6.795 -6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.716 -5.970 -7.251 1.00 0.00 H new ATOM 21 N SER A 3 -7.238 -4.686 -5.041 1.00 0.00 N ATOM 22 CA SER A 3 -6.840 -4.285 -3.660 1.00 0.00 C ATOM 23 C SER A 3 -7.911 -3.383 -3.041 1.00 0.00 C ATOM 24 O SER A 3 -8.887 -3.038 -3.674 1.00 0.00 O ATOM 25 CB SER A 3 -5.529 -3.519 -3.833 1.00 0.00 C ATOM 26 OG SER A 3 -5.167 -2.922 -2.595 1.00 0.00 O ATOM 0 H SER A 3 -6.655 -4.308 -5.788 1.00 0.00 H new ATOM 0 HA SER A 3 -6.727 -5.143 -2.997 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.742 -4.194 -4.168 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.641 -2.753 -4.600 1.00 0.00 H new ATOM 0 HG SER A 3 -4.295 -3.266 -2.308 1.00 0.00 H new ATOM 32 N LEU A 4 -7.734 -3.000 -1.805 1.00 0.00 N ATOM 33 CA LEU A 4 -8.742 -2.120 -1.147 1.00 0.00 C ATOM 34 C LEU A 4 -8.092 -0.804 -0.711 1.00 0.00 C ATOM 35 O LEU A 4 -6.892 -0.722 -0.536 1.00 0.00 O ATOM 36 CB LEU A 4 -9.220 -2.911 0.073 1.00 0.00 C ATOM 37 CG LEU A 4 -10.690 -3.290 -0.109 1.00 0.00 C ATOM 38 CD1 LEU A 4 -11.537 -2.020 -0.209 1.00 0.00 C ATOM 39 CD2 LEU A 4 -10.850 -4.111 -1.391 1.00 0.00 C ATOM 0 H LEU A 4 -6.937 -3.258 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.564 -1.862 -1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.615 -3.809 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.096 -2.315 0.977 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.021 -3.881 0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.585 -2.291 -0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.424 -1.434 0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.207 -1.429 -1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.898 -4.382 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.519 -3.520 -2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.247 -5.017 -1.321 1.00 0.00 H new ATOM 51 N SER A 5 -8.872 0.226 -0.536 1.00 0.00 N ATOM 52 CA SER A 5 -8.297 1.535 -0.114 1.00 0.00 C ATOM 53 C SER A 5 -7.271 1.325 1.004 1.00 0.00 C ATOM 54 O SER A 5 -6.079 1.419 0.789 1.00 0.00 O ATOM 55 CB SER A 5 -9.488 2.344 0.399 1.00 0.00 C ATOM 56 OG SER A 5 -9.805 3.360 -0.544 1.00 0.00 O ATOM 0 H SER A 5 -9.884 0.219 -0.667 1.00 0.00 H new ATOM 0 HA SER A 5 -7.781 2.042 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.348 1.691 0.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.251 2.789 1.365 1.00 0.00 H new ATOM 0 HG SER A 5 -10.570 3.880 -0.220 1.00 0.00 H new ATOM 62 N THR A 6 -7.725 1.040 2.193 1.00 0.00 N ATOM 63 CA THR A 6 -6.774 0.825 3.322 1.00 0.00 C ATOM 64 C THR A 6 -5.687 -0.174 2.913 1.00 0.00 C ATOM 65 O THR A 6 -4.512 0.135 2.926 1.00 0.00 O ATOM 66 CB THR A 6 -7.628 0.254 4.456 1.00 0.00 C ATOM 67 OG1 THR A 6 -8.788 -0.359 3.910 1.00 0.00 O ATOM 68 CG2 THR A 6 -8.041 1.381 5.404 1.00 0.00 C ATOM 0 H THR A 6 -8.712 0.947 2.433 1.00 0.00 H new ATOM 0 HA THR A 6 -6.267 1.744 3.617 1.00 0.00 H new ATOM 0 HB THR A 6 -7.051 -0.488 5.008 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.335 -0.727 4.635 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.649 0.973 6.211 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.150 1.850 5.822 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.618 2.125 4.855 1.00 0.00 H new ATOM 76 N PHE A 7 -6.071 -1.367 2.551 1.00 0.00 N ATOM 77 CA PHE A 7 -5.059 -2.383 2.141 1.00 0.00 C ATOM 78 C PHE A 7 -4.096 -1.785 1.112 1.00 0.00 C ATOM 79 O PHE A 7 -2.904 -1.707 1.335 1.00 0.00 O ATOM 80 CB PHE A 7 -5.869 -3.521 1.521 1.00 0.00 C ATOM 81 CG PHE A 7 -6.313 -4.474 2.604 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.679 -3.981 3.862 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.357 -5.851 2.351 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.091 -4.865 4.868 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.769 -6.734 3.356 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.135 -6.241 4.614 1.00 0.00 C ATOM 0 H PHE A 7 -7.040 -1.683 2.521 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.453 -2.725 2.980 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.737 -3.120 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.267 -4.049 0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.644 -2.919 4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.073 -6.231 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.374 -4.485 5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.804 -7.796 3.161 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.452 -6.923 5.389 1.00 0.00 H new ATOM 96 N PHE A 8 -4.603 -1.363 -0.014 1.00 0.00 N ATOM 97 CA PHE A 8 -3.716 -0.771 -1.055 1.00 0.00 C ATOM 98 C PHE A 8 -2.749 0.232 -0.420 1.00 0.00 C ATOM 99 O PHE A 8 -1.547 0.124 -0.560 1.00 0.00 O ATOM 100 CB PHE A 8 -4.662 -0.063 -2.025 1.00 0.00 C ATOM 101 CG PHE A 8 -3.867 0.847 -2.932 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.078 0.303 -3.951 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.920 2.234 -2.752 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.342 1.146 -4.792 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.183 3.077 -3.591 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.394 2.533 -4.612 1.00 0.00 C ATOM 0 H PHE A 8 -5.593 -1.403 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.107 -1.524 -1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.208 -0.797 -2.617 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.402 0.515 -1.471 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.037 -0.767 -4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.530 2.654 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.734 0.726 -5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.223 4.147 -3.451 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.826 3.184 -5.260 1.00 0.00 H new ATOM 116 N ARG A 9 -3.264 1.207 0.278 1.00 0.00 N ATOM 117 CA ARG A 9 -2.372 2.215 0.921 1.00 0.00 C ATOM 118 C ARG A 9 -1.316 1.514 1.780 1.00 0.00 C ATOM 119 O ARG A 9 -0.129 1.670 1.570 1.00 0.00 O ATOM 120 CB ARG A 9 -3.299 3.062 1.795 1.00 0.00 C ATOM 121 CG ARG A 9 -2.469 4.080 2.581 1.00 0.00 C ATOM 122 CD ARG A 9 -3.046 4.230 3.991 1.00 0.00 C ATOM 123 NE ARG A 9 -1.890 4.637 4.837 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.047 5.545 5.761 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.230 5.762 6.268 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.021 6.234 6.179 1.00 0.00 N ATOM 0 H ARG A 9 -4.262 1.350 0.431 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.836 2.820 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.032 3.576 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.855 2.422 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.430 3.754 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.475 5.043 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.837 4.979 4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.482 3.294 4.341 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.976 4.206 4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.031 5.222 5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.353 6.472 6.990 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.096 6.063 5.784 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.143 6.944 6.901 1.00 0.00 H new ATOM 140 N LEU A 10 -1.738 0.744 2.746 1.00 0.00 N ATOM 141 CA LEU A 10 -0.758 0.035 3.617 1.00 0.00 C ATOM 142 C LEU A 10 0.270 -0.708 2.759 1.00 0.00 C ATOM 143 O LEU A 10 1.456 -0.661 3.014 1.00 0.00 O ATOM 144 CB LEU A 10 -1.593 -0.954 4.430 1.00 0.00 C ATOM 145 CG LEU A 10 -1.715 -0.455 5.871 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.146 1.012 5.869 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.760 -1.291 6.612 1.00 0.00 C ATOM 0 H LEU A 10 -2.719 0.575 2.970 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.202 0.720 4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.583 -1.062 3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.127 -1.939 4.413 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.751 -0.549 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.233 1.367 6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.403 1.609 5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.110 1.107 5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.848 -0.937 7.639 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.724 -1.196 6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.454 -2.337 6.614 1.00 0.00 H new ATOM 159 N PHE A 11 -0.177 -1.395 1.742 1.00 0.00 N ATOM 160 CA PHE A 11 0.776 -2.140 0.870 1.00 0.00 C ATOM 161 C PHE A 11 1.766 -1.170 0.218 1.00 0.00 C ATOM 162 O PHE A 11 2.965 -1.339 0.308 1.00 0.00 O ATOM 163 CB PHE A 11 -0.100 -2.808 -0.192 1.00 0.00 C ATOM 164 CG PHE A 11 0.472 -4.162 -0.536 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.557 -5.156 0.446 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.917 -4.424 -1.837 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.087 -6.412 0.127 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.447 -5.679 -2.157 1.00 0.00 C ATOM 169 CZ PHE A 11 1.532 -6.674 -1.175 1.00 0.00 C ATOM 0 H PHE A 11 -1.159 -1.472 1.478 1.00 0.00 H new ATOM 0 HA PHE A 11 1.366 -2.867 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.120 -2.915 0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.148 -2.184 -1.084 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.214 -4.954 1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.851 -3.657 -2.594 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.153 -7.179 0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.790 -5.880 -3.161 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.940 -7.643 -1.422 1.00 0.00 H new ATOM 179 N ASN A 12 1.272 -0.155 -0.437 1.00 0.00 N ATOM 180 CA ASN A 12 2.186 0.824 -1.092 1.00 0.00 C ATOM 181 C ASN A 12 3.175 1.389 -0.069 1.00 0.00 C ATOM 182 O ASN A 12 4.372 1.366 -0.273 1.00 0.00 O ATOM 183 CB ASN A 12 1.269 1.929 -1.621 1.00 0.00 C ATOM 184 CG ASN A 12 2.074 2.876 -2.513 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.222 2.617 -2.814 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.515 3.971 -2.952 1.00 0.00 N ATOM 0 H ASN A 12 0.277 0.039 -0.547 1.00 0.00 H new ATOM 0 HA ASN A 12 2.777 0.370 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.445 1.493 -2.186 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.830 2.481 -0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.042 4.609 -3.548 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.551 4.188 -2.699 1.00 0.00 H new ATOM 193 N ARG A 13 2.684 1.896 1.027 1.00 0.00 N ATOM 194 CA ARG A 13 3.597 2.461 2.062 1.00 0.00 C ATOM 195 C ARG A 13 4.583 1.391 2.539 1.00 0.00 C ATOM 196 O ARG A 13 5.783 1.557 2.456 1.00 0.00 O ATOM 197 CB ARG A 13 2.680 2.895 3.206 1.00 0.00 C ATOM 198 CG ARG A 13 3.500 3.634 4.266 1.00 0.00 C ATOM 199 CD ARG A 13 4.109 2.622 5.238 1.00 0.00 C ATOM 200 NE ARG A 13 3.503 2.945 6.559 1.00 0.00 N ATOM 201 CZ ARG A 13 3.151 1.984 7.369 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.381 1.021 6.943 1.00 0.00 N ATOM 203 NH2 ARG A 13 3.569 1.987 8.606 1.00 0.00 N ATOM 0 H ARG A 13 1.690 1.944 1.252 1.00 0.00 H new ATOM 0 HA ARG A 13 4.191 3.291 1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.889 3.542 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.195 2.024 3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.289 4.217 3.790 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.866 4.337 4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.880 1.599 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.195 2.709 5.270 1.00 0.00 H new ATOM 0 HE ARG A 13 3.363 3.918 6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.054 1.019 5.977 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.106 0.270 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.171 2.740 8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.294 1.236 9.239 1.00 0.00 H new ATOM 217 N SER A 14 4.085 0.293 3.038 1.00 0.00 N ATOM 218 CA SER A 14 4.994 -0.786 3.520 1.00 0.00 C ATOM 219 C SER A 14 6.004 -1.152 2.429 1.00 0.00 C ATOM 220 O SER A 14 7.189 -1.257 2.677 1.00 0.00 O ATOM 221 CB SER A 14 4.077 -1.971 3.820 1.00 0.00 C ATOM 222 OG SER A 14 3.028 -1.547 4.680 1.00 0.00 O ATOM 0 H SER A 14 3.089 0.096 3.133 1.00 0.00 H new ATOM 0 HA SER A 14 5.568 -0.483 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.664 -2.370 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.644 -2.775 4.289 1.00 0.00 H new ATOM 0 HG SER A 14 2.192 -1.490 4.172 1.00 0.00 H new ATOM 228 N PHE A 15 5.544 -1.345 1.223 1.00 0.00 N ATOM 229 CA PHE A 15 6.479 -1.703 0.118 1.00 0.00 C ATOM 230 C PHE A 15 7.546 -0.617 -0.044 1.00 0.00 C ATOM 231 O PHE A 15 8.730 -0.884 0.012 1.00 0.00 O ATOM 232 CB PHE A 15 5.601 -1.784 -1.131 1.00 0.00 C ATOM 233 CG PHE A 15 6.461 -2.102 -2.332 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.338 -1.136 -2.840 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.382 -3.362 -2.935 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.135 -1.431 -3.952 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.180 -3.658 -4.047 1.00 0.00 C ATOM 238 CZ PHE A 15 8.056 -2.692 -4.556 1.00 0.00 C ATOM 0 H PHE A 15 4.563 -1.270 0.955 1.00 0.00 H new ATOM 0 HA PHE A 15 7.005 -2.638 0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.838 -2.552 -1.003 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.079 -0.839 -1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.399 -0.164 -2.374 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.705 -4.107 -2.543 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.811 -0.686 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.120 -4.631 -4.512 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.671 -2.919 -5.414 1.00 0.00 H new ATOM 248 N THR A 16 7.136 0.605 -0.245 1.00 0.00 N ATOM 249 CA THR A 16 8.127 1.707 -0.410 1.00 0.00 C ATOM 250 C THR A 16 9.112 1.714 0.763 1.00 0.00 C ATOM 251 O THR A 16 10.312 1.717 0.578 1.00 0.00 O ATOM 252 CB THR A 16 7.295 2.991 -0.420 1.00 0.00 C ATOM 253 OG1 THR A 16 6.115 2.793 0.345 1.00 0.00 O ATOM 254 CG2 THR A 16 6.919 3.346 -1.859 1.00 0.00 C ATOM 0 H THR A 16 6.158 0.889 -0.302 1.00 0.00 H new ATOM 0 HA THR A 16 8.718 1.597 -1.319 1.00 0.00 H new ATOM 0 HB THR A 16 7.877 3.805 0.012 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.369 2.580 -0.254 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.326 4.261 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.825 3.497 -2.445 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.337 2.534 -2.294 1.00 0.00 H new ATOM 262 N GLN A 17 8.612 1.719 1.969 1.00 0.00 N ATOM 263 CA GLN A 17 9.519 1.726 3.152 1.00 0.00 C ATOM 264 C GLN A 17 10.373 0.455 3.174 1.00 0.00 C ATOM 265 O GLN A 17 11.580 0.509 3.293 1.00 0.00 O ATOM 266 CB GLN A 17 8.588 1.769 4.365 1.00 0.00 C ATOM 267 CG GLN A 17 8.962 2.956 5.254 1.00 0.00 C ATOM 268 CD GLN A 17 10.170 2.587 6.117 1.00 0.00 C ATOM 269 OE1 GLN A 17 11.266 3.057 5.884 1.00 0.00 O ATOM 270 NE2 GLN A 17 10.016 1.757 7.113 1.00 0.00 N ATOM 0 H GLN A 17 7.615 1.719 2.186 1.00 0.00 H new ATOM 0 HA GLN A 17 10.209 2.570 3.138 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.552 1.858 4.038 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.666 0.840 4.929 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.193 3.826 4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.119 3.229 5.888 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.097 1.362 7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.815 1.504 7.694 1.00 0.00 H new ATOM 279 N ALA A 18 9.754 -0.688 3.060 1.00 0.00 N ATOM 280 CA ALA A 18 10.531 -1.961 3.076 1.00 0.00 C ATOM 281 C ALA A 18 11.480 -2.016 1.874 1.00 0.00 C ATOM 282 O ALA A 18 12.684 -1.945 2.019 1.00 0.00 O ATOM 283 CB ALA A 18 9.481 -3.068 2.981 1.00 0.00 C ATOM 0 H ALA A 18 8.745 -0.796 2.957 1.00 0.00 H new ATOM 0 HA ALA A 18 11.145 -2.059 3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.975 -4.040 2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.803 -3.000 3.832 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.915 -2.954 2.056 1.00 0.00 H new ATOM 289 N LEU A 19 10.945 -2.143 0.690 1.00 0.00 N ATOM 290 CA LEU A 19 11.817 -2.204 -0.519 1.00 0.00 C ATOM 291 C LEU A 19 12.633 -0.914 -0.654 1.00 0.00 C ATOM 292 O LEU A 19 13.559 -0.836 -1.438 1.00 0.00 O ATOM 293 CB LEU A 19 10.851 -2.354 -1.695 1.00 0.00 C ATOM 294 CG LEU A 19 10.572 -3.837 -1.942 1.00 0.00 C ATOM 295 CD1 LEU A 19 9.127 -4.158 -1.554 1.00 0.00 C ATOM 296 CD2 LEU A 19 10.784 -4.155 -3.423 1.00 0.00 C ATOM 0 H LEU A 19 9.944 -2.207 0.507 1.00 0.00 H new ATOM 0 HA LEU A 19 12.532 -3.025 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.920 -1.828 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.277 -1.900 -2.589 1.00 0.00 H new ATOM 0 HG LEU A 19 11.252 -4.439 -1.339 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.929 -5.215 -1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.975 -3.932 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.446 -3.556 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.585 -5.212 -3.600 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.105 -3.552 -4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.813 -3.928 -3.700 1.00 0.00 H new ATOM 308 N GLY A 20 12.298 0.097 0.098 1.00 0.00 N ATOM 309 CA GLY A 20 13.057 1.377 0.007 1.00 0.00 C ATOM 310 C GLY A 20 14.416 1.220 0.696 1.00 0.00 C ATOM 311 O GLY A 20 15.205 2.142 0.741 1.00 0.00 O ATOM 0 H GLY A 20 11.532 0.093 0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.198 1.654 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.491 2.181 0.477 1.00 0.00 H new ATOM 315 N LYS A 21 14.702 0.060 1.234 1.00 0.00 N ATOM 316 CA LYS A 21 16.014 -0.139 1.914 1.00 0.00 C ATOM 317 C LYS A 21 17.115 -0.383 0.879 1.00 0.00 C ATOM 318 O LYS A 21 16.969 -1.205 -0.004 1.00 0.00 O ATOM 319 CB LYS A 21 15.822 -1.373 2.794 1.00 0.00 C ATOM 320 CG LYS A 21 17.128 -1.688 3.526 1.00 0.00 C ATOM 321 CD LYS A 21 17.442 -0.563 4.515 1.00 0.00 C ATOM 322 CE LYS A 21 17.737 -1.161 5.893 1.00 0.00 C ATOM 323 NZ LYS A 21 19.133 -1.672 5.799 1.00 0.00 N ATOM 0 H LYS A 21 14.085 -0.753 1.231 1.00 0.00 H new ATOM 0 HA LYS A 21 16.313 0.733 2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 21 15.023 -1.198 3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 21 15.521 -2.224 2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 21 17.042 -2.638 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 21 17.942 -1.795 2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 21 18.299 0.013 4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.599 0.125 4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.643 -0.410 6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.038 -1.962 6.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.177 -2.635 6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 19.431 -1.688 4.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 19.767 -1.050 6.340 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 18.222 0.304 0.949 1.00 0.00 N