USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ -154:sc= 0.0128 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.31! C(o=-3.3!,f=-5.4!) USER MOD Single : A 9 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.071) USER MOD Single : A 20 SER OG : rot 61:sc= -0.229 USER MOD Single : A 22 GLN : amide:sc= -4.65! C(o=-4.7!,f=-1.3!) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0561 USER MOD Single : A 31 GLN : amide:sc= -2.13 X(o=-2.1,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.234 -0.760 -25.597 1.00 0.00 N ATOM 2 CA GLU A 1 -0.702 -0.956 -24.223 1.00 0.00 C ATOM 3 C GLU A 1 -1.770 -1.525 -23.295 1.00 0.00 C ATOM 4 O GLU A 1 -2.896 -1.789 -23.718 1.00 0.00 O ATOM 5 CB GLU A 1 -0.203 0.392 -23.696 1.00 0.00 C ATOM 6 CG GLU A 1 1.199 0.336 -23.113 1.00 0.00 C ATOM 7 CD GLU A 1 1.824 1.709 -22.962 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.432 2.196 -23.939 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.704 2.299 -21.868 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.452 -0.805 -26.282 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.926 -1.506 -25.811 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.697 0.169 -25.661 1.00 0.00 H new ATOM 0 HA GLU A 1 0.119 -1.672 -24.255 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.221 1.119 -24.508 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.892 0.751 -22.931 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.164 -0.152 -22.139 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.831 -0.278 -23.755 1.00 0.00 H new ATOM 18 N ALA A 2 -1.410 -1.704 -22.025 1.00 0.00 N ATOM 19 CA ALA A 2 -2.340 -2.238 -21.024 1.00 0.00 C ATOM 20 C ALA A 2 -1.651 -2.595 -19.722 1.00 0.00 C ATOM 21 O ALA A 2 -2.291 -2.870 -18.707 1.00 0.00 O ATOM 22 CB ALA A 2 -3.056 -3.454 -21.556 1.00 0.00 C ATOM 0 H ALA A 2 -0.482 -1.488 -21.662 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.058 -1.445 -20.818 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.741 -3.834 -20.798 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.618 -3.183 -22.450 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.327 -4.225 -21.806 1.00 0.00 H new ATOM 28 N GLU A 3 -0.357 -2.586 -19.771 1.00 0.00 N ATOM 29 CA GLU A 3 0.468 -2.896 -18.616 1.00 0.00 C ATOM 30 C GLU A 3 0.551 -1.738 -17.670 1.00 0.00 C ATOM 31 O GLU A 3 0.979 -1.855 -16.524 1.00 0.00 O ATOM 32 CB GLU A 3 1.852 -3.222 -19.060 1.00 0.00 C ATOM 33 CG GLU A 3 1.963 -4.493 -19.888 1.00 0.00 C ATOM 34 CD GLU A 3 2.954 -5.483 -19.307 1.00 0.00 C ATOM 35 OE1 GLU A 3 4.139 -5.118 -19.156 1.00 0.00 O ATOM 36 OE2 GLU A 3 2.545 -6.624 -19.005 1.00 0.00 O ATOM 0 H GLU A 3 0.174 -2.364 -20.613 1.00 0.00 H new ATOM 0 HA GLU A 3 0.008 -3.743 -18.107 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.239 -2.387 -19.644 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.489 -3.319 -18.181 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.982 -4.964 -19.957 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.265 -4.236 -20.903 1.00 0.00 H new ATOM 43 N ASP A 4 0.094 -0.649 -18.173 1.00 0.00 N ATOM 44 CA ASP A 4 0.029 0.588 -17.439 1.00 0.00 C ATOM 45 C ASP A 4 -1.390 0.757 -17.041 1.00 0.00 C ATOM 46 O ASP A 4 -1.800 1.730 -16.408 1.00 0.00 O ATOM 47 CB ASP A 4 0.471 1.744 -18.311 1.00 0.00 C ATOM 48 CG ASP A 4 1.978 1.836 -18.445 1.00 0.00 C ATOM 49 OD1 ASP A 4 2.654 2.045 -17.415 1.00 0.00 O ATOM 50 OD2 ASP A 4 2.482 1.699 -19.579 1.00 0.00 O ATOM 0 H ASP A 4 -0.257 -0.579 -19.128 1.00 0.00 H new ATOM 0 HA ASP A 4 0.687 0.568 -16.570 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.029 1.636 -19.301 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.091 2.676 -17.892 1.00 0.00 H new ATOM 55 N LEU A 5 -2.121 -0.244 -17.441 1.00 0.00 N ATOM 56 CA LEU A 5 -3.522 -0.307 -17.171 1.00 0.00 C ATOM 57 C LEU A 5 -3.759 -0.939 -15.819 1.00 0.00 C ATOM 58 O LEU A 5 -4.753 -0.665 -15.145 1.00 0.00 O ATOM 59 CB LEU A 5 -4.276 -1.040 -18.257 1.00 0.00 C ATOM 60 CG LEU A 5 -5.390 -0.214 -18.910 1.00 0.00 C ATOM 61 CD1 LEU A 5 -5.276 1.273 -18.585 1.00 0.00 C ATOM 62 CD2 LEU A 5 -5.348 -0.404 -20.400 1.00 0.00 C ATOM 0 H LEU A 5 -1.757 -1.040 -17.965 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.908 0.712 -17.156 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.571 -1.353 -19.027 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.710 -1.947 -17.835 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.339 -0.567 -18.507 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.088 1.815 -19.071 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.339 1.416 -17.506 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.320 1.652 -18.946 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.140 0.183 -20.864 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.381 -0.075 -20.782 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.492 -1.458 -20.637 1.00 0.00 H new ATOM 74 N GLN A 6 -2.821 -1.793 -15.434 1.00 0.00 N ATOM 75 CA GLN A 6 -2.895 -2.486 -14.165 1.00 0.00 C ATOM 76 C GLN A 6 -1.541 -2.575 -13.496 1.00 0.00 C ATOM 77 O GLN A 6 -1.467 -2.493 -12.277 1.00 0.00 O ATOM 78 CB GLN A 6 -3.470 -3.882 -14.353 1.00 0.00 C ATOM 79 CG GLN A 6 -4.519 -3.987 -15.452 1.00 0.00 C ATOM 80 CD GLN A 6 -3.957 -4.519 -16.757 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.365 -4.097 -17.839 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.019 -5.451 -16.661 1.00 0.00 N ATOM 0 H GLN A 6 -1.996 -2.020 -15.990 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.555 -1.908 -13.517 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.655 -4.570 -14.578 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.913 -4.209 -13.412 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.325 -4.640 -15.117 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.956 -3.004 -15.625 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.711 -5.772 -15.743 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.606 -5.847 -17.505 1.00 0.00 H new ATOM 91 N VAL A 7 -0.483 -2.757 -14.284 1.00 0.00 N ATOM 92 CA VAL A 7 0.877 -2.872 -13.758 1.00 0.00 C ATOM 93 C VAL A 7 0.989 -4.006 -12.735 1.00 0.00 C ATOM 94 O VAL A 7 1.895 -4.835 -12.827 1.00 0.00 O ATOM 95 CB VAL A 7 1.394 -1.538 -13.170 1.00 0.00 C ATOM 96 CG1 VAL A 7 1.450 -0.484 -14.255 1.00 0.00 C ATOM 97 CG2 VAL A 7 0.532 -1.037 -12.029 1.00 0.00 C ATOM 0 H VAL A 7 -0.543 -2.829 -15.300 1.00 0.00 H new ATOM 0 HA VAL A 7 1.519 -3.118 -14.604 1.00 0.00 H new ATOM 0 HB VAL A 7 2.392 -1.728 -12.774 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.815 0.453 -13.834 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.123 -0.812 -15.047 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.452 -0.332 -14.667 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.938 -0.098 -11.652 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.485 -0.876 -12.385 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.523 -1.776 -11.228 1.00 0.00 H new ATOM 107 N GLY A 8 0.054 -4.073 -11.788 1.00 0.00 N ATOM 108 CA GLY A 8 0.073 -5.148 -10.815 1.00 0.00 C ATOM 109 C GLY A 8 0.651 -4.758 -9.464 1.00 0.00 C ATOM 110 O GLY A 8 0.459 -5.477 -8.482 1.00 0.00 O ATOM 0 H GLY A 8 -0.710 -3.406 -11.680 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.945 -5.510 -10.671 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.652 -5.978 -11.219 1.00 0.00 H new ATOM 114 N GLN A 9 1.361 -3.637 -9.398 1.00 0.00 N ATOM 115 CA GLN A 9 1.953 -3.200 -8.135 1.00 0.00 C ATOM 116 C GLN A 9 2.627 -1.837 -8.270 1.00 0.00 C ATOM 117 O GLN A 9 3.825 -1.697 -8.019 1.00 0.00 O ATOM 118 CB GLN A 9 2.965 -4.236 -7.642 1.00 0.00 C ATOM 119 CG GLN A 9 3.980 -4.646 -8.697 1.00 0.00 C ATOM 120 CD GLN A 9 5.353 -4.913 -8.111 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.945 -5.967 -8.342 1.00 0.00 O ATOM 122 NE2 GLN A 9 5.865 -3.956 -7.345 1.00 0.00 N ATOM 0 H GLN A 9 1.540 -3.021 -10.191 1.00 0.00 H new ATOM 0 HA GLN A 9 1.147 -3.104 -7.407 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.494 -3.833 -6.779 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.429 -5.122 -7.302 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.626 -5.542 -9.208 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.056 -3.860 -9.448 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.339 -3.098 -7.181 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.785 -4.079 -6.921 1.00 0.00 H new ATOM 131 N VAL A 10 1.848 -0.835 -8.655 1.00 0.00 N ATOM 132 CA VAL A 10 2.366 0.523 -8.810 1.00 0.00 C ATOM 133 C VAL A 10 1.233 1.548 -8.796 1.00 0.00 C ATOM 134 O VAL A 10 1.421 2.680 -8.350 1.00 0.00 O ATOM 135 CB VAL A 10 3.230 0.694 -10.097 1.00 0.00 C ATOM 136 CG1 VAL A 10 3.407 -0.627 -10.829 1.00 0.00 C ATOM 137 CG2 VAL A 10 2.652 1.749 -11.036 1.00 0.00 C ATOM 0 H VAL A 10 0.855 -0.934 -8.866 1.00 0.00 H new ATOM 0 HA VAL A 10 3.018 0.702 -7.955 1.00 0.00 H new ATOM 0 HB VAL A 10 4.211 1.039 -9.771 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.014 -0.470 -11.721 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.903 -1.343 -10.173 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.431 -1.016 -11.118 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.285 1.836 -11.919 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.646 1.456 -11.337 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.612 2.710 -10.523 1.00 0.00 H new ATOM 147 N GLU A 11 0.058 1.155 -9.286 1.00 0.00 N ATOM 148 CA GLU A 11 -1.079 2.025 -9.330 1.00 0.00 C ATOM 149 C GLU A 11 -2.291 1.147 -9.449 1.00 0.00 C ATOM 150 O GLU A 11 -3.265 1.297 -8.711 1.00 0.00 O ATOM 151 CB GLU A 11 -0.995 2.949 -10.515 1.00 0.00 C ATOM 152 CG GLU A 11 -2.049 2.574 -11.477 1.00 0.00 C ATOM 153 CD GLU A 11 -2.271 3.585 -12.585 1.00 0.00 C ATOM 154 OE1 GLU A 11 -1.270 4.082 -13.144 1.00 0.00 O ATOM 155 OE2 GLU A 11 -3.444 3.880 -12.893 1.00 0.00 O ATOM 0 H GLU A 11 -0.116 0.222 -9.659 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.124 2.645 -8.434 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.122 3.984 -10.198 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.013 2.877 -10.982 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.792 1.614 -11.924 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.985 2.434 -10.936 1.00 0.00 H new ATOM 162 N LEU A 12 -2.197 0.183 -10.363 1.00 0.00 N ATOM 163 CA LEU A 12 -3.241 -0.756 -10.549 1.00 0.00 C ATOM 164 C LEU A 12 -4.599 -0.089 -10.715 1.00 0.00 C ATOM 165 O LEU A 12 -5.010 0.270 -11.818 1.00 0.00 O ATOM 166 CB LEU A 12 -3.215 -1.616 -9.331 1.00 0.00 C ATOM 167 CG LEU A 12 -2.256 -2.745 -9.398 1.00 0.00 C ATOM 168 CD1 LEU A 12 -1.718 -2.979 -8.012 1.00 0.00 C ATOM 169 CD2 LEU A 12 -3.000 -3.945 -9.929 1.00 0.00 C ATOM 0 H LEU A 12 -1.393 0.052 -10.977 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.091 -1.328 -11.464 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.968 -0.996 -8.469 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.215 -2.015 -9.161 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.414 -2.541 -10.059 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.008 -3.806 -8.032 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.215 -2.078 -7.660 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.540 -3.222 -7.339 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.321 -4.796 -9.991 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.825 -4.187 -9.259 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.392 -3.720 -10.921 1.00 0.00 H new ATOM 181 N GLY A 13 -5.283 0.056 -9.596 1.00 0.00 N ATOM 182 CA GLY A 13 -6.590 0.658 -9.583 1.00 0.00 C ATOM 183 C GLY A 13 -6.600 2.028 -8.936 1.00 0.00 C ATOM 184 O GLY A 13 -6.951 3.022 -9.572 1.00 0.00 O ATOM 0 H GLY A 13 -4.946 -0.240 -8.680 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.956 0.742 -10.606 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.281 0.005 -9.050 1.00 0.00 H new ATOM 188 N GLY A 14 -6.217 2.080 -7.664 1.00 0.00 N ATOM 189 CA GLY A 14 -6.192 3.338 -6.945 1.00 0.00 C ATOM 190 C GLY A 14 -5.976 3.138 -5.460 1.00 0.00 C ATOM 191 O GLY A 14 -4.877 3.353 -4.955 1.00 0.00 O ATOM 0 H GLY A 14 -5.923 1.270 -7.118 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.398 3.969 -7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.131 3.867 -7.107 1.00 0.00 H new ATOM 195 N GLY A 15 -7.032 2.722 -4.762 1.00 0.00 N ATOM 196 CA GLY A 15 -6.950 2.490 -3.345 1.00 0.00 C ATOM 197 C GLY A 15 -6.439 3.697 -2.592 1.00 0.00 C ATOM 198 O GLY A 15 -5.239 3.963 -2.579 1.00 0.00 O ATOM 0 H GLY A 15 -7.950 2.542 -5.168 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.936 2.219 -2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.292 1.642 -3.156 1.00 0.00 H new ATOM 202 N PRO A 16 -7.324 4.456 -1.942 1.00 0.00 N ATOM 203 CA PRO A 16 -6.923 5.628 -1.175 1.00 0.00 C ATOM 204 C PRO A 16 -5.771 5.284 -0.287 1.00 0.00 C ATOM 205 O PRO A 16 -4.732 5.943 -0.238 1.00 0.00 O ATOM 206 CB PRO A 16 -8.163 5.978 -0.345 1.00 0.00 C ATOM 207 CG PRO A 16 -9.152 4.879 -0.589 1.00 0.00 C ATOM 208 CD PRO A 16 -8.765 4.232 -1.889 1.00 0.00 C ATOM 0 HA PRO A 16 -6.600 6.459 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.915 6.051 0.714 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.572 6.943 -0.644 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.134 4.154 0.225 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.166 5.275 -0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.010 3.170 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.277 4.688 -2.736 1.00 0.00 H new ATOM 216 N GLY A 17 -5.993 4.192 0.345 1.00 0.00 N ATOM 217 CA GLY A 17 -5.015 3.585 1.221 1.00 0.00 C ATOM 218 C GLY A 17 -4.210 2.559 0.451 1.00 0.00 C ATOM 219 O GLY A 17 -3.933 1.464 0.941 1.00 0.00 O ATOM 0 H GLY A 17 -6.868 3.672 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.354 4.349 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.514 3.111 2.066 1.00 0.00 H new ATOM 223 N ALA A 18 -3.856 2.929 -0.778 1.00 0.00 N ATOM 224 CA ALA A 18 -3.112 2.090 -1.667 1.00 0.00 C ATOM 225 C ALA A 18 -2.006 2.866 -2.332 1.00 0.00 C ATOM 226 O ALA A 18 -2.077 3.250 -3.500 1.00 0.00 O ATOM 227 CB ALA A 18 -3.997 1.508 -2.709 1.00 0.00 C ATOM 0 H ALA A 18 -4.090 3.839 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.679 1.284 -1.075 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.409 0.874 -3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.776 0.912 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.456 2.311 -3.286 1.00 0.00 H new ATOM 233 N GLY A 19 -1.001 3.079 -1.554 1.00 0.00 N ATOM 234 CA GLY A 19 0.173 3.811 -1.991 1.00 0.00 C ATOM 235 C GLY A 19 0.773 3.241 -3.260 1.00 0.00 C ATOM 236 O GLY A 19 0.864 3.929 -4.276 1.00 0.00 O ATOM 0 H GLY A 19 -0.955 2.755 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.094 4.855 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.922 3.795 -1.200 1.00 0.00 H new ATOM 240 N SER A 20 1.185 1.978 -3.201 1.00 0.00 N ATOM 241 CA SER A 20 1.781 1.307 -4.354 1.00 0.00 C ATOM 242 C SER A 20 2.867 2.170 -4.994 1.00 0.00 C ATOM 243 O SER A 20 3.123 2.074 -6.193 1.00 0.00 O ATOM 244 CB SER A 20 0.704 0.977 -5.388 1.00 0.00 C ATOM 245 OG SER A 20 0.377 2.115 -6.166 1.00 0.00 O ATOM 0 H SER A 20 1.117 1.397 -2.366 1.00 0.00 H new ATOM 0 HA SER A 20 2.240 0.382 -4.004 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.054 0.176 -6.039 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.189 0.609 -4.883 1.00 0.00 H new ATOM 0 HG SER A 20 1.172 2.418 -6.652 1.00 0.00 H new ATOM 251 N LEU A 21 3.502 3.010 -4.183 1.00 0.00 N ATOM 252 CA LEU A 21 4.561 3.888 -4.668 1.00 0.00 C ATOM 253 C LEU A 21 5.895 3.533 -4.024 1.00 0.00 C ATOM 254 O LEU A 21 6.001 2.549 -3.293 1.00 0.00 O ATOM 255 CB LEU A 21 4.209 5.350 -4.381 1.00 0.00 C ATOM 256 CG LEU A 21 3.649 6.128 -5.575 1.00 0.00 C ATOM 257 CD1 LEU A 21 2.514 7.039 -5.136 1.00 0.00 C ATOM 258 CD2 LEU A 21 4.751 6.932 -6.250 1.00 0.00 C ATOM 0 H LEU A 21 3.302 3.101 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 21 4.653 3.751 -5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.479 5.380 -3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.103 5.859 -4.022 1.00 0.00 H new ATOM 0 HG LEU A 21 3.253 5.413 -6.296 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.130 7.583 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.715 6.440 -4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.883 7.748 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.336 7.479 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.177 7.637 -5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.531 6.257 -6.602 1.00 0.00 H new ATOM 270 N GLN A 22 6.914 4.337 -4.307 1.00 0.00 N ATOM 271 CA GLN A 22 8.246 4.099 -3.755 1.00 0.00 C ATOM 272 C GLN A 22 8.483 4.913 -2.485 1.00 0.00 C ATOM 273 O GLN A 22 8.521 4.348 -1.391 1.00 0.00 O ATOM 274 CB GLN A 22 9.347 4.371 -4.795 1.00 0.00 C ATOM 275 CG GLN A 22 8.827 4.806 -6.159 1.00 0.00 C ATOM 276 CD GLN A 22 8.017 3.723 -6.844 1.00 0.00 C ATOM 277 OE1 GLN A 22 8.533 2.651 -7.160 1.00 0.00 O ATOM 278 NE2 GLN A 22 6.738 3.998 -7.076 1.00 0.00 N ATOM 0 H GLN A 22 6.846 5.155 -4.912 1.00 0.00 H new ATOM 0 HA GLN A 22 8.295 3.044 -3.487 1.00 0.00 H new ATOM 0 HB2 GLN A 22 10.012 5.144 -4.409 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.945 3.468 -4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.210 5.697 -6.042 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.669 5.082 -6.794 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.352 4.900 -6.797 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.143 3.307 -7.533 1.00 0.00 H new ATOM 287 N PRO A 23 8.631 6.247 -2.583 1.00 0.00 N ATOM 288 CA PRO A 23 8.842 7.082 -1.407 1.00 0.00 C ATOM 289 C PRO A 23 7.584 7.232 -0.607 1.00 0.00 C ATOM 290 O PRO A 23 7.571 7.333 0.619 1.00 0.00 O ATOM 291 CB PRO A 23 9.250 8.417 -2.000 1.00 0.00 C ATOM 292 CG PRO A 23 8.642 8.463 -3.345 1.00 0.00 C ATOM 293 CD PRO A 23 8.583 7.051 -3.822 1.00 0.00 C ATOM 0 HA PRO A 23 9.579 6.662 -0.723 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.897 9.243 -1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.335 8.504 -2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.646 8.903 -3.307 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.237 9.078 -4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.670 6.859 -4.386 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.420 6.818 -4.481 1.00 0.00 H new ATOM 301 N LEU A 24 6.549 7.238 -1.364 1.00 0.00 N ATOM 302 CA LEU A 24 5.193 7.366 -0.873 1.00 0.00 C ATOM 303 C LEU A 24 4.563 5.992 -0.682 1.00 0.00 C ATOM 304 O LEU A 24 3.600 5.638 -1.363 1.00 0.00 O ATOM 305 CB LEU A 24 4.352 8.202 -1.842 1.00 0.00 C ATOM 306 CG LEU A 24 5.138 9.136 -2.764 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.193 9.896 -3.683 1.00 0.00 C ATOM 308 CD2 LEU A 24 5.983 10.103 -1.949 1.00 0.00 C ATOM 0 H LEU A 24 6.606 7.152 -2.379 1.00 0.00 H new ATOM 0 HA LEU A 24 5.223 7.872 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.761 7.525 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.649 8.800 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 24 5.805 8.532 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.769 10.556 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.630 9.188 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.502 10.489 -3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.535 10.760 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.335 10.701 -1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.685 9.542 -1.332 1.00 0.00 H new ATOM 320 N ALA A 25 5.117 5.215 0.239 1.00 0.00 N ATOM 321 CA ALA A 25 4.607 3.877 0.498 1.00 0.00 C ATOM 322 C ALA A 25 5.228 3.270 1.751 1.00 0.00 C ATOM 323 O ALA A 25 4.550 2.589 2.520 1.00 0.00 O ATOM 324 CB ALA A 25 4.870 2.987 -0.708 1.00 0.00 C ATOM 0 H ALA A 25 5.914 5.486 0.815 1.00 0.00 H new ATOM 0 HA ALA A 25 3.533 3.950 0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.487 1.986 -0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.369 3.402 -1.583 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.943 2.935 -0.895 1.00 0.00 H new ATOM 330 N LEU A 26 6.523 3.506 1.947 1.00 0.00 N ATOM 331 CA LEU A 26 7.222 2.961 3.105 1.00 0.00 C ATOM 332 C LEU A 26 7.105 1.441 3.113 1.00 0.00 C ATOM 333 O LEU A 26 7.049 0.814 4.171 1.00 0.00 O ATOM 334 CB LEU A 26 6.647 3.539 4.399 1.00 0.00 C ATOM 335 CG LEU A 26 7.670 3.783 5.510 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.195 5.209 5.448 1.00 0.00 C ATOM 337 CD2 LEU A 26 7.055 3.499 6.873 1.00 0.00 C ATOM 0 H LEU A 26 7.105 4.066 1.324 1.00 0.00 H new ATOM 0 HA LEU A 26 8.274 3.238 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.151 4.482 4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.881 2.860 4.774 1.00 0.00 H new ATOM 0 HG LEU A 26 8.508 3.102 5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.921 5.364 6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.673 5.379 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.367 5.907 5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.797 3.678 7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.199 4.155 7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.728 2.460 6.915 1.00 0.00 H new ATOM 349 N GLU A 27 7.063 0.864 1.914 1.00 0.00 N ATOM 350 CA GLU A 27 6.939 -0.574 1.742 1.00 0.00 C ATOM 351 C GLU A 27 7.460 -0.999 0.380 1.00 0.00 C ATOM 352 O GLU A 27 8.602 -0.718 0.015 1.00 0.00 O ATOM 353 CB GLU A 27 5.485 -1.018 1.893 1.00 0.00 C ATOM 354 CG GLU A 27 4.932 -0.842 3.280 1.00 0.00 C ATOM 355 CD GLU A 27 5.486 -1.849 4.268 1.00 0.00 C ATOM 356 OE1 GLU A 27 5.091 -3.030 4.195 1.00 0.00 O ATOM 357 OE2 GLU A 27 6.316 -1.455 5.114 1.00 0.00 O ATOM 0 H GLU A 27 7.114 1.383 1.038 1.00 0.00 H new ATOM 0 HA GLU A 27 7.537 -1.052 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.869 -0.453 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.406 -2.068 1.612 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.157 0.165 3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.846 -0.932 3.247 1.00 0.00 H new ATOM 364 N GLY A 28 6.613 -1.688 -0.350 1.00 0.00 N ATOM 365 CA GLY A 28 6.980 -2.175 -1.666 1.00 0.00 C ATOM 366 C GLY A 28 8.023 -3.268 -1.576 1.00 0.00 C ATOM 367 O GLY A 28 8.865 -3.415 -2.461 1.00 0.00 O ATOM 0 H GLY A 28 5.665 -1.925 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.095 -2.555 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.364 -1.351 -2.267 1.00 0.00 H new ATOM 371 N SER A 29 7.968 -4.026 -0.484 1.00 0.00 N ATOM 372 CA SER A 29 8.913 -5.110 -0.240 1.00 0.00 C ATOM 373 C SER A 29 10.253 -4.561 0.235 1.00 0.00 C ATOM 374 O SER A 29 11.263 -5.261 0.208 1.00 0.00 O ATOM 375 CB SER A 29 9.105 -5.963 -1.498 1.00 0.00 C ATOM 376 OG SER A 29 7.874 -6.171 -2.167 1.00 0.00 O ATOM 0 H SER A 29 7.272 -3.907 0.252 1.00 0.00 H new ATOM 0 HA SER A 29 8.499 -5.744 0.545 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.809 -5.472 -2.170 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.541 -6.924 -1.226 1.00 0.00 H new ATOM 0 HG SER A 29 8.025 -6.717 -2.967 1.00 0.00 H new ATOM 382 N LEU A 30 10.247 -3.287 0.631 1.00 0.00 N ATOM 383 CA LEU A 30 11.447 -2.586 1.083 1.00 0.00 C ATOM 384 C LEU A 30 12.138 -2.054 -0.135 1.00 0.00 C ATOM 385 O LEU A 30 13.355 -2.132 -0.304 1.00 0.00 O ATOM 386 CB LEU A 30 12.366 -3.478 1.921 1.00 0.00 C ATOM 387 CG LEU A 30 11.818 -3.784 3.310 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.593 -2.490 4.072 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.518 -4.565 3.202 1.00 0.00 C ATOM 0 H LEU A 30 9.405 -2.711 0.647 1.00 0.00 H new ATOM 0 HA LEU A 30 11.169 -1.768 1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.531 -4.415 1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.337 -2.993 2.021 1.00 0.00 H new ATOM 0 HG LEU A 30 12.543 -4.392 3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.201 -2.715 5.064 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.538 -1.955 4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.878 -1.869 3.532 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.137 -4.777 4.201 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.784 -3.976 2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.699 -5.502 2.676 1.00 0.00 H new ATOM 401 N GLN A 31 11.287 -1.522 -0.985 1.00 0.00 N ATOM 402 CA GLN A 31 11.667 -0.949 -2.246 1.00 0.00 C ATOM 403 C GLN A 31 12.544 -1.905 -3.051 1.00 0.00 C ATOM 404 O GLN A 31 12.677 -3.076 -2.638 1.00 0.00 O ATOM 405 CB GLN A 31 12.374 0.393 -2.044 1.00 0.00 C ATOM 406 CG GLN A 31 11.531 1.589 -2.451 1.00 0.00 C ATOM 407 CD GLN A 31 11.355 1.692 -3.954 1.00 0.00 C ATOM 408 OE1 GLN A 31 12.168 2.304 -4.646 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.285 1.092 -4.466 1.00 0.00 N ATOM 410 OXT GLN A 31 13.090 -1.473 -4.088 1.00 0.00 O ATOM 0 H GLN A 31 10.284 -1.478 -0.807 1.00 0.00 H new ATOM 0 HA GLN A 31 10.755 -0.774 -2.816 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.651 0.494 -0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.299 0.398 -2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.552 1.517 -1.978 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.998 2.501 -2.080 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.637 0.596 -3.854 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.112 1.128 -5.471 1.00 0.00 H new TER 419 GLN A 31