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+ -144:sc= 0.036 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.42! C(o=-3.4!,f=-5.9!) USER MOD Single : A 9 GLN : amide:sc= -0.0313 X(o=-0.031,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -3.22 X(o=-3.2,f=-3.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.538 -4.888 -2.146 1.00 0.00 N ATOM 2 CA GLU A 1 -11.641 -3.706 -2.056 1.00 0.00 C ATOM 3 C GLU A 1 -11.465 -3.045 -3.413 1.00 0.00 C ATOM 4 O GLU A 1 -11.941 -3.557 -4.427 1.00 0.00 O ATOM 5 CB GLU A 1 -10.289 -4.160 -1.504 1.00 0.00 C ATOM 6 CG GLU A 1 -9.708 -3.217 -0.463 1.00 0.00 C ATOM 7 CD GLU A 1 -10.251 -3.479 0.928 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.719 -4.379 1.612 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.208 -2.787 1.332 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.116 -4.952 -1.283 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.161 -4.789 -2.973 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.966 -5.751 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.087 -2.967 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.400 -5.150 -1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.583 -4.256 -2.329 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.623 -3.319 -0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.928 -2.188 -0.747 1.00 0.00 H new ATOM 18 N ALA A 2 -10.782 -1.896 -3.420 1.00 0.00 N ATOM 19 CA ALA A 2 -10.536 -1.137 -4.662 1.00 0.00 C ATOM 20 C ALA A 2 -11.642 -0.147 -4.947 1.00 0.00 C ATOM 21 O ALA A 2 -11.582 0.644 -5.888 1.00 0.00 O ATOM 22 CB ALA A 2 -10.405 -2.075 -5.827 1.00 0.00 C ATOM 0 H ALA A 2 -10.388 -1.467 -2.583 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.608 -0.583 -4.521 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.224 -1.502 -6.737 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.571 -2.755 -5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.325 -2.649 -5.937 1.00 0.00 H new ATOM 28 N GLU A 3 -12.640 -0.205 -4.123 1.00 0.00 N ATOM 29 CA GLU A 3 -13.790 0.674 -4.230 1.00 0.00 C ATOM 30 C GLU A 3 -13.500 2.029 -3.667 1.00 0.00 C ATOM 31 O GLU A 3 -14.225 2.997 -3.879 1.00 0.00 O ATOM 32 CB GLU A 3 -14.939 0.099 -3.476 1.00 0.00 C ATOM 33 CG GLU A 3 -15.473 -1.208 -4.039 1.00 0.00 C ATOM 34 CD GLU A 3 -16.933 -1.433 -3.705 1.00 0.00 C ATOM 35 OE1 GLU A 3 -17.332 -1.145 -2.556 1.00 0.00 O ATOM 36 OE2 GLU A 3 -17.680 -1.896 -4.592 1.00 0.00 O ATOM 0 H GLU A 3 -12.692 -0.865 -3.347 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.028 0.769 -5.289 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.634 -0.063 -2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.748 0.830 -3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.347 -1.211 -5.122 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.883 -2.036 -3.647 1.00 0.00 H new ATOM 43 N ASP A 4 -12.406 2.067 -2.995 1.00 0.00 N ATOM 44 CA ASP A 4 -11.891 3.270 -2.397 1.00 0.00 C ATOM 45 C ASP A 4 -10.801 3.736 -3.288 1.00 0.00 C ATOM 46 O ASP A 4 -10.129 4.742 -3.064 1.00 0.00 O ATOM 47 CB ASP A 4 -11.352 2.986 -1.011 1.00 0.00 C ATOM 48 CG ASP A 4 -12.445 2.875 0.033 1.00 0.00 C ATOM 49 OD1 ASP A 4 -13.102 1.814 0.095 1.00 0.00 O ATOM 50 OD2 ASP A 4 -12.645 3.849 0.789 1.00 0.00 O ATOM 0 H ASP A 4 -11.821 1.247 -2.835 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.670 4.024 -2.290 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.780 2.058 -1.032 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.662 3.780 -0.725 1.00 0.00 H new ATOM 55 N LEU A 5 -10.662 2.951 -4.319 1.00 0.00 N ATOM 56 CA LEU A 5 -9.677 3.197 -5.324 1.00 0.00 C ATOM 57 C LEU A 5 -10.229 4.141 -6.367 1.00 0.00 C ATOM 58 O LEU A 5 -9.488 4.833 -7.062 1.00 0.00 O ATOM 59 CB LEU A 5 -9.177 1.915 -5.952 1.00 0.00 C ATOM 60 CG LEU A 5 -7.662 1.721 -5.851 1.00 0.00 C ATOM 61 CD1 LEU A 5 -7.023 2.657 -4.831 1.00 0.00 C ATOM 62 CD2 LEU A 5 -7.364 0.296 -5.476 1.00 0.00 C ATOM 0 H LEU A 5 -11.232 2.121 -4.483 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.817 3.666 -4.847 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.674 1.071 -5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.465 1.901 -7.003 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.236 1.958 -6.826 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.948 2.479 -4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.211 3.691 -5.118 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.452 2.470 -3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.285 0.157 -5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.824 0.069 -4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.766 -0.372 -6.238 1.00 0.00 H new ATOM 74 N GLN A 6 -11.552 4.155 -6.466 1.00 0.00 N ATOM 75 CA GLN A 6 -12.236 5.004 -7.417 1.00 0.00 C ATOM 76 C GLN A 6 -13.546 5.520 -6.868 1.00 0.00 C ATOM 77 O GLN A 6 -13.901 6.658 -7.126 1.00 0.00 O ATOM 78 CB GLN A 6 -12.490 4.259 -8.721 1.00 0.00 C ATOM 79 CG GLN A 6 -11.415 3.246 -9.094 1.00 0.00 C ATOM 80 CD GLN A 6 -11.791 1.823 -8.727 1.00 0.00 C ATOM 81 OE1 GLN A 6 -10.942 1.027 -8.328 1.00 0.00 O ATOM 82 NE2 GLN A 6 -13.069 1.494 -8.865 1.00 0.00 N ATOM 0 H GLN A 6 -12.171 3.582 -5.893 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.585 5.857 -7.608 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -13.447 3.743 -8.648 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -12.581 4.986 -9.528 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.227 3.302 -10.166 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.484 3.511 -8.593 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -13.740 2.185 -9.199 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.380 0.550 -8.637 1.00 0.00 H new ATOM 91 N VAL A 7 -14.269 4.678 -6.138 1.00 0.00 N ATOM 92 CA VAL A 7 -15.565 5.049 -5.576 1.00 0.00 C ATOM 93 C VAL A 7 -16.534 5.513 -6.669 1.00 0.00 C ATOM 94 O VAL A 7 -17.661 5.022 -6.729 1.00 0.00 O ATOM 95 CB VAL A 7 -15.457 6.093 -4.435 1.00 0.00 C ATOM 96 CG1 VAL A 7 -14.592 5.553 -3.316 1.00 0.00 C ATOM 97 CG2 VAL A 7 -14.894 7.407 -4.917 1.00 0.00 C ATOM 0 H VAL A 7 -13.977 3.725 -5.920 1.00 0.00 H new ATOM 0 HA VAL A 7 -15.972 4.145 -5.123 1.00 0.00 H new ATOM 0 HB VAL A 7 -16.467 6.277 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -14.523 6.294 -2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -15.035 4.638 -2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.594 5.337 -3.699 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -14.837 8.106 -4.083 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.896 7.247 -5.325 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -15.541 7.818 -5.692 1.00 0.00 H new ATOM 107 N GLY A 8 -16.107 6.419 -7.566 1.00 0.00 N ATOM 108 CA GLY A 8 -16.992 6.829 -8.632 1.00 0.00 C ATOM 109 C GLY A 8 -17.736 8.122 -8.361 1.00 0.00 C ATOM 110 O GLY A 8 -18.781 8.368 -8.962 1.00 0.00 O ATOM 0 H GLY A 8 -15.187 6.859 -7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -16.411 6.942 -9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -17.718 6.036 -8.811 1.00 0.00 H new ATOM 114 N GLN A 9 -17.192 8.972 -7.496 1.00 0.00 N ATOM 115 CA GLN A 9 -17.824 10.251 -7.224 1.00 0.00 C ATOM 116 C GLN A 9 -17.715 11.092 -8.484 1.00 0.00 C ATOM 117 O GLN A 9 -18.590 11.894 -8.810 1.00 0.00 O ATOM 118 CB GLN A 9 -17.147 10.955 -6.046 1.00 0.00 C ATOM 119 CG GLN A 9 -17.295 10.214 -4.728 1.00 0.00 C ATOM 120 CD GLN A 9 -18.611 10.507 -4.038 1.00 0.00 C ATOM 121 OE1 GLN A 9 -19.456 9.625 -3.885 1.00 0.00 O ATOM 122 NE2 GLN A 9 -18.794 11.753 -3.616 1.00 0.00 N ATOM 0 H GLN A 9 -16.329 8.800 -6.980 1.00 0.00 H new ATOM 0 HA GLN A 9 -18.869 10.104 -6.952 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -16.087 11.077 -6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -17.568 11.955 -5.940 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -17.214 9.142 -4.907 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -16.473 10.489 -4.067 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -18.067 12.453 -3.763 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -19.661 12.010 -3.145 1.00 0.00 H new ATOM 131 N VAL A 10 -16.620 10.855 -9.191 1.00 0.00 N ATOM 132 CA VAL A 10 -16.320 11.517 -10.441 1.00 0.00 C ATOM 133 C VAL A 10 -15.212 10.745 -11.152 1.00 0.00 C ATOM 134 O VAL A 10 -15.298 10.455 -12.345 1.00 0.00 O ATOM 135 CB VAL A 10 -15.890 12.991 -10.228 1.00 0.00 C ATOM 136 CG1 VAL A 10 -15.018 13.137 -8.987 1.00 0.00 C ATOM 137 CG2 VAL A 10 -15.167 13.529 -11.454 1.00 0.00 C ATOM 0 H VAL A 10 -15.907 10.185 -8.903 1.00 0.00 H new ATOM 0 HA VAL A 10 -17.224 11.532 -11.050 1.00 0.00 H new ATOM 0 HB VAL A 10 -16.795 13.580 -10.077 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -14.732 14.182 -8.864 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -15.575 12.808 -8.110 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -14.122 12.526 -9.098 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.876 14.565 -11.279 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.277 12.929 -11.644 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -15.830 13.479 -12.318 1.00 0.00 H new ATOM 147 N GLU A 11 -14.168 10.421 -10.392 1.00 0.00 N ATOM 148 CA GLU A 11 -13.027 9.698 -10.884 1.00 0.00 C ATOM 149 C GLU A 11 -12.022 9.581 -9.751 1.00 0.00 C ATOM 150 O GLU A 11 -11.356 8.561 -9.599 1.00 0.00 O ATOM 151 CB GLU A 11 -12.401 10.430 -12.039 1.00 0.00 C ATOM 152 CG GLU A 11 -11.283 11.242 -11.520 1.00 0.00 C ATOM 153 CD GLU A 11 -10.517 12.001 -12.586 1.00 0.00 C ATOM 154 OE1 GLU A 11 -10.050 11.361 -13.551 1.00 0.00 O ATOM 155 OE2 GLU A 11 -10.382 13.236 -12.454 1.00 0.00 O ATOM 0 H GLU A 11 -14.103 10.663 -9.403 1.00 0.00 H new ATOM 0 HA GLU A 11 -13.334 8.711 -11.230 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.042 9.723 -12.787 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.137 11.067 -12.529 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.673 11.954 -10.793 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.591 10.589 -10.987 1.00 0.00 H new ATOM 162 N LEU A 12 -11.934 10.682 -8.975 1.00 0.00 N ATOM 163 CA LEU A 12 -11.032 10.813 -7.847 1.00 0.00 C ATOM 164 C LEU A 12 -9.793 9.953 -7.987 1.00 0.00 C ATOM 165 O LEU A 12 -8.681 10.446 -8.176 1.00 0.00 O ATOM 166 CB LEU A 12 -11.727 10.475 -6.555 1.00 0.00 C ATOM 167 CG LEU A 12 -13.229 10.335 -6.574 1.00 0.00 C ATOM 168 CD1 LEU A 12 -13.691 9.216 -7.488 1.00 0.00 C ATOM 169 CD2 LEU A 12 -13.623 10.048 -5.172 1.00 0.00 C ATOM 0 H LEU A 12 -12.506 11.512 -9.131 1.00 0.00 H new ATOM 0 HA LEU A 12 -10.718 11.857 -7.833 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.309 9.538 -6.186 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -11.473 11.246 -5.828 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.691 11.244 -6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -14.779 9.155 -7.467 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.358 9.417 -8.506 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -13.268 8.271 -7.148 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -14.706 9.934 -5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -13.143 9.127 -4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -13.310 10.872 -4.530 1.00 0.00 H new ATOM 181 N GLY A 13 -10.013 8.660 -7.887 1.00 0.00 N ATOM 182 CA GLY A 13 -8.937 7.702 -7.996 1.00 0.00 C ATOM 183 C GLY A 13 -8.115 7.598 -6.724 1.00 0.00 C ATOM 184 O GLY A 13 -7.962 6.513 -6.163 1.00 0.00 O ATOM 0 H GLY A 13 -10.932 8.248 -7.730 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.351 6.723 -8.238 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.286 7.986 -8.823 1.00 0.00 H new ATOM 188 N GLY A 14 -7.584 8.728 -6.264 1.00 0.00 N ATOM 189 CA GLY A 14 -6.781 8.733 -5.054 1.00 0.00 C ATOM 190 C GLY A 14 -5.637 7.739 -5.110 1.00 0.00 C ATOM 191 O GLY A 14 -5.186 7.243 -4.077 1.00 0.00 O ATOM 0 H GLY A 14 -7.696 9.640 -6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.380 9.734 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.417 8.502 -4.199 1.00 0.00 H new ATOM 195 N GLY A 15 -5.166 7.448 -6.319 1.00 0.00 N ATOM 196 CA GLY A 15 -4.074 6.509 -6.483 1.00 0.00 C ATOM 197 C GLY A 15 -3.192 6.843 -7.672 1.00 0.00 C ATOM 198 O GLY A 15 -2.111 7.407 -7.506 1.00 0.00 O ATOM 0 H GLY A 15 -5.522 7.847 -7.188 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.468 6.500 -5.577 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.479 5.504 -6.606 1.00 0.00 H new ATOM 202 N PRO A 16 -3.627 6.499 -8.898 1.00 0.00 N ATOM 203 CA PRO A 16 -2.851 6.771 -10.107 1.00 0.00 C ATOM 204 C PRO A 16 -2.799 8.236 -10.444 1.00 0.00 C ATOM 205 O PRO A 16 -1.745 8.872 -10.460 1.00 0.00 O ATOM 206 CB PRO A 16 -3.574 5.988 -11.204 1.00 0.00 C ATOM 207 CG PRO A 16 -4.954 5.731 -10.690 1.00 0.00 C ATOM 208 CD PRO A 16 -4.901 5.817 -9.188 1.00 0.00 C ATOM 0 HA PRO A 16 -1.809 6.474 -9.984 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.604 6.557 -12.133 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.058 5.052 -11.419 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.655 6.463 -11.091 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.304 4.748 -11.006 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.749 6.377 -8.793 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.933 4.827 -8.733 1.00 0.00 H new ATOM 216 N GLY A 17 -3.960 8.741 -10.685 1.00 0.00 N ATOM 217 CA GLY A 17 -4.138 10.145 -11.006 1.00 0.00 C ATOM 218 C GLY A 17 -4.357 10.955 -9.751 1.00 0.00 C ATOM 219 O GLY A 17 -5.169 11.880 -9.720 1.00 0.00 O ATOM 0 H GLY A 17 -4.826 8.203 -10.669 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.261 10.516 -11.536 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.990 10.265 -11.676 1.00 0.00 H new ATOM 223 N ALA A 18 -3.638 10.574 -8.704 1.00 0.00 N ATOM 224 CA ALA A 18 -3.728 11.198 -7.426 1.00 0.00 C ATOM 225 C ALA A 18 -2.449 11.932 -7.084 1.00 0.00 C ATOM 226 O ALA A 18 -2.134 12.982 -7.643 1.00 0.00 O ATOM 227 CB ALA A 18 -4.076 10.129 -6.398 1.00 0.00 C ATOM 0 H ALA A 18 -2.968 9.806 -8.738 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.513 11.954 -7.431 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.150 10.584 -5.410 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.030 9.670 -6.659 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.297 9.366 -6.388 1.00 0.00 H new ATOM 233 N GLY A 19 -1.739 11.356 -6.167 1.00 0.00 N ATOM 234 CA GLY A 19 -0.489 11.903 -5.707 1.00 0.00 C ATOM 235 C GLY A 19 0.112 11.100 -4.570 1.00 0.00 C ATOM 236 O GLY A 19 0.659 11.665 -3.623 1.00 0.00 O ATOM 0 H GLY A 19 -2.007 10.485 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.217 11.936 -6.537 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.644 12.931 -5.379 1.00 0.00 H new ATOM 240 N SER A 20 0.008 9.778 -4.663 1.00 0.00 N ATOM 241 CA SER A 20 0.544 8.894 -3.634 1.00 0.00 C ATOM 242 C SER A 20 1.682 8.042 -4.186 1.00 0.00 C ATOM 243 O SER A 20 1.474 6.899 -4.593 1.00 0.00 O ATOM 244 CB SER A 20 -0.561 7.994 -3.080 1.00 0.00 C ATOM 245 OG SER A 20 -1.165 8.572 -1.936 1.00 0.00 O ATOM 0 H SER A 20 -0.443 9.295 -5.440 1.00 0.00 H new ATOM 0 HA SER A 20 0.937 9.513 -2.828 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.316 7.826 -3.848 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.146 7.020 -2.823 1.00 0.00 H new ATOM 0 HG SER A 20 -1.869 7.978 -1.602 1.00 0.00 H new ATOM 251 N LEU A 21 2.885 8.607 -4.195 1.00 0.00 N ATOM 252 CA LEU A 21 4.060 7.901 -4.693 1.00 0.00 C ATOM 253 C LEU A 21 4.292 6.613 -3.914 1.00 0.00 C ATOM 254 O LEU A 21 4.203 6.584 -2.687 1.00 0.00 O ATOM 255 CB LEU A 21 5.294 8.805 -4.610 1.00 0.00 C ATOM 256 CG LEU A 21 5.757 9.391 -5.946 1.00 0.00 C ATOM 257 CD1 LEU A 21 6.157 8.281 -6.905 1.00 0.00 C ATOM 258 CD2 LEU A 21 4.663 10.255 -6.554 1.00 0.00 C ATOM 0 H LEU A 21 3.072 9.553 -3.863 1.00 0.00 H new ATOM 0 HA LEU A 21 3.885 7.638 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.079 9.626 -3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.115 8.235 -4.176 1.00 0.00 H new ATOM 0 HG LEU A 21 6.630 10.018 -5.765 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.483 8.716 -7.850 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.972 7.702 -6.471 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.302 7.628 -7.083 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.008 10.664 -7.504 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.772 9.649 -6.722 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.423 11.071 -5.873 1.00 0.00 H new ATOM 270 N GLN A 22 4.570 5.548 -4.651 1.00 0.00 N ATOM 271 CA GLN A 22 4.798 4.237 -4.064 1.00 0.00 C ATOM 272 C GLN A 22 6.288 3.912 -3.835 1.00 0.00 C ATOM 273 O GLN A 22 6.595 2.990 -3.080 1.00 0.00 O ATOM 274 CB GLN A 22 4.196 3.179 -4.976 1.00 0.00 C ATOM 275 CG GLN A 22 4.974 3.024 -6.267 1.00 0.00 C ATOM 276 CD GLN A 22 5.171 1.573 -6.657 1.00 0.00 C ATOM 277 OE1 GLN A 22 4.329 0.978 -7.329 1.00 0.00 O ATOM 278 NE2 GLN A 22 6.290 0.997 -6.233 1.00 0.00 N ATOM 0 H GLN A 22 4.644 5.568 -5.668 1.00 0.00 H new ATOM 0 HA GLN A 22 4.323 4.243 -3.083 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.170 2.223 -4.453 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.164 3.445 -5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.449 3.544 -7.068 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.947 3.503 -6.160 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.959 1.530 -5.678 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.480 0.021 -6.462 1.00 0.00 H new ATOM 287 N PRO A 23 7.250 4.635 -4.460 1.00 0.00 N ATOM 288 CA PRO A 23 8.668 4.343 -4.254 1.00 0.00 C ATOM 289 C PRO A 23 9.108 4.743 -2.884 1.00 0.00 C ATOM 290 O PRO A 23 9.944 4.119 -2.231 1.00 0.00 O ATOM 291 CB PRO A 23 9.361 5.201 -5.298 1.00 0.00 C ATOM 292 CG PRO A 23 8.440 6.320 -5.578 1.00 0.00 C ATOM 293 CD PRO A 23 7.064 5.778 -5.381 1.00 0.00 C ATOM 0 HA PRO A 23 8.893 3.280 -4.346 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.319 5.567 -4.929 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.565 4.627 -6.202 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.629 7.158 -4.907 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.572 6.689 -6.595 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.398 6.528 -4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.623 5.460 -6.326 1.00 0.00 H new ATOM 301 N LEU A 24 8.489 5.793 -2.494 1.00 0.00 N ATOM 302 CA LEU A 24 8.688 6.409 -1.201 1.00 0.00 C ATOM 303 C LEU A 24 7.538 6.045 -0.272 1.00 0.00 C ATOM 304 O LEU A 24 7.113 6.844 0.561 1.00 0.00 O ATOM 305 CB LEU A 24 8.802 7.929 -1.334 1.00 0.00 C ATOM 306 CG LEU A 24 7.885 8.575 -2.375 1.00 0.00 C ATOM 307 CD1 LEU A 24 6.484 8.751 -1.811 1.00 0.00 C ATOM 308 CD2 LEU A 24 8.453 9.914 -2.820 1.00 0.00 C ATOM 0 H LEU A 24 7.803 6.278 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 24 9.620 6.035 -0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.591 8.377 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.834 8.177 -1.582 1.00 0.00 H new ATOM 0 HG LEU A 24 7.826 7.918 -3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.844 9.212 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.078 7.778 -1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.525 9.390 -0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.791 10.362 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.537 10.578 -1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.439 9.763 -3.259 1.00 0.00 H new ATOM 320 N ALA A 25 7.031 4.830 -0.444 1.00 0.00 N ATOM 321 CA ALA A 25 5.917 4.336 0.348 1.00 0.00 C ATOM 322 C ALA A 25 6.386 3.665 1.634 1.00 0.00 C ATOM 323 O ALA A 25 5.608 2.972 2.291 1.00 0.00 O ATOM 324 CB ALA A 25 5.102 3.358 -0.484 1.00 0.00 C ATOM 0 H ALA A 25 7.380 4.164 -1.133 1.00 0.00 H new ATOM 0 HA ALA A 25 5.300 5.188 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.266 2.986 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.722 3.864 -1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.734 2.522 -0.785 1.00 0.00 H new ATOM 330 N LEU A 26 7.659 3.853 1.990 1.00 0.00 N ATOM 331 CA LEU A 26 8.205 3.235 3.196 1.00 0.00 C ATOM 332 C LEU A 26 7.790 1.770 3.254 1.00 0.00 C ATOM 333 O LEU A 26 7.553 1.212 4.326 1.00 0.00 O ATOM 334 CB LEU A 26 7.714 3.971 4.445 1.00 0.00 C ATOM 335 CG LEU A 26 8.598 5.133 4.902 1.00 0.00 C ATOM 336 CD1 LEU A 26 9.928 4.616 5.428 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.820 6.114 3.760 1.00 0.00 C ATOM 0 H LEU A 26 8.323 4.422 1.465 1.00 0.00 H new ATOM 0 HA LEU A 26 9.293 3.300 3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.711 4.352 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.632 3.254 5.262 1.00 0.00 H new ATOM 0 HG LEU A 26 8.089 5.656 5.711 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.544 5.456 5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.751 3.952 6.274 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.443 4.069 4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.451 6.934 4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.308 5.602 2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.860 6.509 3.428 1.00 0.00 H new ATOM 349 N GLU A 27 7.681 1.169 2.075 1.00 0.00 N ATOM 350 CA GLU A 27 7.268 -0.214 1.943 1.00 0.00 C ATOM 351 C GLU A 27 7.581 -0.733 0.542 1.00 0.00 C ATOM 352 O GLU A 27 8.679 -0.522 0.026 1.00 0.00 O ATOM 353 CB GLU A 27 5.782 -0.336 2.276 1.00 0.00 C ATOM 354 CG GLU A 27 5.363 -1.729 2.720 1.00 0.00 C ATOM 355 CD GLU A 27 4.054 -2.172 2.096 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.073 -1.401 2.166 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.009 -3.288 1.537 1.00 0.00 O ATOM 0 H GLU A 27 7.877 1.631 1.187 1.00 0.00 H new ATOM 0 HA GLU A 27 7.826 -0.832 2.647 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.537 0.375 3.065 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.199 -0.054 1.399 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.146 -2.441 2.457 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.268 -1.747 3.806 1.00 0.00 H new ATOM 364 N GLY A 28 6.629 -1.420 -0.058 1.00 0.00 N ATOM 365 CA GLY A 28 6.835 -1.972 -1.384 1.00 0.00 C ATOM 366 C GLY A 28 7.814 -3.125 -1.357 1.00 0.00 C ATOM 367 O GLY A 28 8.563 -3.342 -2.308 1.00 0.00 O ATOM 0 H GLY A 28 5.712 -1.609 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.882 -2.311 -1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.206 -1.193 -2.050 1.00 0.00 H new ATOM 371 N SER A 29 7.809 -3.858 -0.246 1.00 0.00 N ATOM 372 CA SER A 29 8.703 -4.997 -0.059 1.00 0.00 C ATOM 373 C SER A 29 10.113 -4.533 0.288 1.00 0.00 C ATOM 374 O SER A 29 11.067 -5.304 0.198 1.00 0.00 O ATOM 375 CB SER A 29 8.731 -5.883 -1.308 1.00 0.00 C ATOM 376 OG SER A 29 8.859 -7.251 -0.960 1.00 0.00 O ATOM 0 H SER A 29 7.190 -3.681 0.545 1.00 0.00 H new ATOM 0 HA SER A 29 8.318 -5.586 0.774 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.817 -5.735 -1.883 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.562 -5.588 -1.948 1.00 0.00 H new ATOM 0 HG SER A 29 8.873 -7.796 -1.774 1.00 0.00 H new ATOM 382 N LEU A 30 10.230 -3.255 0.648 1.00 0.00 N ATOM 383 CA LEU A 30 11.509 -2.631 0.979 1.00 0.00 C ATOM 384 C LEU A 30 12.135 -2.187 -0.308 1.00 0.00 C ATOM 385 O LEU A 30 13.327 -2.356 -0.568 1.00 0.00 O ATOM 386 CB LEU A 30 12.427 -3.566 1.770 1.00 0.00 C ATOM 387 CG LEU A 30 11.971 -3.797 3.206 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.891 -2.470 3.942 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.619 -4.491 3.224 1.00 0.00 C ATOM 0 H LEU A 30 9.435 -2.620 0.718 1.00 0.00 H new ATOM 0 HA LEU A 30 11.345 -1.776 1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.484 -4.526 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.434 -3.150 1.780 1.00 0.00 H new ATOM 0 HG LEU A 30 12.696 -4.437 3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.565 -2.642 4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.873 -1.998 3.948 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.178 -1.817 3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.305 -4.650 4.256 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.884 -3.869 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.697 -5.452 2.716 1.00 0.00 H new ATOM 401 N GLN A 31 11.256 -1.624 -1.107 1.00 0.00 N ATOM 402 CA GLN A 31 11.570 -1.118 -2.415 1.00 0.00 C ATOM 403 C GLN A 31 12.328 -2.151 -3.247 1.00 0.00 C ATOM 404 O GLN A 31 13.573 -2.185 -3.156 1.00 0.00 O ATOM 405 CB GLN A 31 12.367 0.184 -2.321 1.00 0.00 C ATOM 406 CG GLN A 31 11.503 1.411 -2.078 1.00 0.00 C ATOM 407 CD GLN A 31 10.387 1.549 -3.094 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.207 1.540 -2.741 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.754 1.677 -4.363 1.00 0.00 N ATOM 410 OXT GLN A 31 11.669 -2.917 -3.981 1.00 0.00 O ATOM 0 H GLN A 31 10.276 -1.504 -0.852 1.00 0.00 H new ATOM 0 HA GLN A 31 10.627 -0.909 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.095 0.097 -1.514 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.929 0.323 -3.244 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.074 1.356 -1.078 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.129 2.303 -2.108 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.744 1.679 -4.610 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.046 1.773 -5.091 1.00 0.00 H new TER 419 GLN A 31