USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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 Set 1.1: A 22 GLN : amide:sc= 0 X(o=-2.8,f=-2.8) USER MOD Set 1.2: A 31 GLN : amide:sc= -2.76 K(o=-2.8,f=-3.6!) USER MOD Single : A 1 GLU N :NH3+ -143:sc= 0.058 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.231 F(o=-0.81,f=-0.23) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 20 SER OG : rot -79:sc= 0.407 USER MOD Single : A 29 SER OG : rot -49:sc= 0.0718 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.230 21.116 8.564 1.00 0.00 N ATOM 2 CA GLU A 1 3.207 20.354 7.801 1.00 0.00 C ATOM 3 C GLU A 1 2.523 21.239 6.771 1.00 0.00 C ATOM 4 O GLU A 1 3.007 22.329 6.467 1.00 0.00 O ATOM 5 CB GLU A 1 2.182 19.788 8.787 1.00 0.00 C ATOM 6 CG GLU A 1 1.756 18.363 8.474 1.00 0.00 C ATOM 7 CD GLU A 1 2.667 17.331 9.108 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.900 17.530 9.081 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.147 16.322 9.632 1.00 0.00 O ATOM 0 H1 GLU A 1 5.047 20.503 8.757 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.538 21.938 8.006 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.821 21.441 9.463 1.00 0.00 H new ATOM 0 HA GLU A 1 3.691 19.540 7.262 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.602 19.820 9.792 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.301 20.429 8.789 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.736 18.207 8.825 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.746 18.219 7.394 1.00 0.00 H new ATOM 18 N ALA A 2 1.402 20.749 6.231 1.00 0.00 N ATOM 19 CA ALA A 2 0.621 21.476 5.209 1.00 0.00 C ATOM 20 C ALA A 2 0.837 20.895 3.831 1.00 0.00 C ATOM 21 O ALA A 2 0.164 21.244 2.863 1.00 0.00 O ATOM 22 CB ALA A 2 0.968 22.942 5.193 1.00 0.00 C ATOM 0 H ALA A 2 1.007 19.843 6.484 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.429 21.364 5.478 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.376 23.448 4.430 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.752 23.378 6.168 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.028 23.063 4.969 1.00 0.00 H new ATOM 28 N GLU A 3 1.779 20.008 3.765 1.00 0.00 N ATOM 29 CA GLU A 3 2.116 19.329 2.530 1.00 0.00 C ATOM 30 C GLU A 3 1.228 18.148 2.303 1.00 0.00 C ATOM 31 O GLU A 3 1.190 17.551 1.231 1.00 0.00 O ATOM 32 CB GLU A 3 3.525 18.852 2.576 1.00 0.00 C ATOM 33 CG GLU A 3 4.557 19.960 2.712 1.00 0.00 C ATOM 34 CD GLU A 3 5.641 19.885 1.655 1.00 0.00 C ATOM 35 OE1 GLU A 3 5.399 20.350 0.522 1.00 0.00 O ATOM 36 OE2 GLU A 3 6.734 19.364 1.961 1.00 0.00 O ATOM 0 H GLU A 3 2.346 19.725 4.564 1.00 0.00 H new ATOM 0 HA GLU A 3 1.982 20.043 1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.636 18.163 3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.734 18.286 1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.057 20.926 2.645 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.014 19.905 3.700 1.00 0.00 H new ATOM 43 N ASP A 4 0.496 17.879 3.323 1.00 0.00 N ATOM 44 CA ASP A 4 -0.479 16.821 3.335 1.00 0.00 C ATOM 45 C ASP A 4 -1.786 17.471 3.069 1.00 0.00 C ATOM 46 O ASP A 4 -2.853 16.857 3.052 1.00 0.00 O ATOM 47 CB ASP A 4 -0.498 16.134 4.685 1.00 0.00 C ATOM 48 CG ASP A 4 -1.330 14.867 4.692 1.00 0.00 C ATOM 49 OD1 ASP A 4 -0.972 13.916 3.965 1.00 0.00 O ATOM 50 OD2 ASP A 4 -2.340 14.823 5.427 1.00 0.00 O ATOM 0 H ASP A 4 0.551 18.395 4.201 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.251 16.059 2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.524 15.893 4.978 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.890 16.824 5.432 1.00 0.00 H new ATOM 55 N LEU A 5 -1.650 18.754 2.868 1.00 0.00 N ATOM 56 CA LEU A 5 -2.771 19.597 2.597 1.00 0.00 C ATOM 57 C LEU A 5 -3.133 19.535 1.129 1.00 0.00 C ATOM 58 O LEU A 5 -4.283 19.750 0.744 1.00 0.00 O ATOM 59 CB LEU A 5 -2.521 21.022 3.038 1.00 0.00 C ATOM 60 CG LEU A 5 -3.595 21.583 3.971 1.00 0.00 C ATOM 61 CD1 LEU A 5 -4.437 20.483 4.610 1.00 0.00 C ATOM 62 CD2 LEU A 5 -2.940 22.398 5.049 1.00 0.00 C ATOM 0 H LEU A 5 -0.754 19.241 2.889 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.616 19.227 3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.555 21.071 3.541 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.453 21.658 2.155 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.262 22.203 3.372 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.185 20.931 5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.935 19.906 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.793 19.825 5.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.703 22.799 5.716 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.257 21.767 5.617 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.384 23.220 4.597 1.00 0.00 H new ATOM 74 N GLN A 6 -2.131 19.236 0.310 1.00 0.00 N ATOM 75 CA GLN A 6 -2.330 19.144 -1.122 1.00 0.00 C ATOM 76 C GLN A 6 -1.442 18.075 -1.750 1.00 0.00 C ATOM 77 O GLN A 6 -1.884 17.362 -2.647 1.00 0.00 O ATOM 78 CB GLN A 6 -2.120 20.523 -1.748 1.00 0.00 C ATOM 79 CG GLN A 6 -0.871 20.675 -2.602 1.00 0.00 C ATOM 80 CD GLN A 6 -0.029 21.863 -2.185 1.00 0.00 C ATOM 81 OE1 GLN A 6 0.068 22.082 -0.877 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 0.527 22.575 -3.022 1.00 0.00 N flip ATOM 0 H GLN A 6 -1.176 19.054 0.618 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.354 18.828 -1.322 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.989 20.759 -2.362 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.084 21.263 -0.949 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.273 19.766 -2.532 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.160 20.786 -3.647 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.425 22.369 -4.016 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.090 23.371 -2.722 1.00 0.00 H new ATOM 91 N VAL A 7 -0.196 17.982 -1.281 1.00 0.00 N ATOM 92 CA VAL A 7 0.780 17.010 -1.787 1.00 0.00 C ATOM 93 C VAL A 7 1.013 17.124 -3.299 1.00 0.00 C ATOM 94 O VAL A 7 2.049 16.679 -3.795 1.00 0.00 O ATOM 95 CB VAL A 7 0.409 15.552 -1.428 1.00 0.00 C ATOM 96 CG1 VAL A 7 0.296 15.381 0.073 1.00 0.00 C ATOM 97 CG2 VAL A 7 -0.878 15.123 -2.098 1.00 0.00 C ATOM 0 H VAL A 7 0.167 18.579 -0.538 1.00 0.00 H new ATOM 0 HA VAL A 7 1.711 17.265 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 7 1.211 14.913 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.034 14.348 0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.250 15.626 0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.478 16.045 0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.106 14.093 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.691 15.774 -1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.766 15.192 -3.180 1.00 0.00 H new ATOM 107 N GLY A 8 0.074 17.723 -4.036 1.00 0.00 N ATOM 108 CA GLY A 8 0.257 17.866 -5.468 1.00 0.00 C ATOM 109 C GLY A 8 -1.029 18.175 -6.213 1.00 0.00 C ATOM 110 O GLY A 8 -1.161 19.245 -6.809 1.00 0.00 O ATOM 0 H GLY A 8 -0.797 18.106 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.978 18.662 -5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.686 16.946 -5.865 1.00 0.00 H new ATOM 114 N GLN A 9 -1.977 17.240 -6.194 1.00 0.00 N ATOM 115 CA GLN A 9 -3.238 17.427 -6.883 1.00 0.00 C ATOM 116 C GLN A 9 -4.288 18.017 -5.951 1.00 0.00 C ATOM 117 O GLN A 9 -5.381 17.479 -5.795 1.00 0.00 O ATOM 118 CB GLN A 9 -3.719 16.112 -7.486 1.00 0.00 C ATOM 119 CG GLN A 9 -2.871 15.638 -8.652 1.00 0.00 C ATOM 120 CD GLN A 9 -3.230 16.329 -9.955 1.00 0.00 C ATOM 121 OE1 GLN A 9 -2.747 17.425 -10.243 1.00 0.00 O ATOM 122 NE2 GLN A 9 -4.084 15.691 -10.748 1.00 0.00 N ATOM 0 H GLN A 9 -1.889 16.348 -5.707 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.080 18.136 -7.695 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.720 15.345 -6.712 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.750 16.230 -7.820 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.819 15.817 -8.428 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.993 14.561 -8.771 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.459 14.784 -10.469 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.364 16.108 -11.636 1.00 0.00 H new ATOM 131 N VAL A 10 -3.917 19.130 -5.337 1.00 0.00 N ATOM 132 CA VAL A 10 -4.751 19.883 -4.405 1.00 0.00 C ATOM 133 C VAL A 10 -4.995 19.106 -3.119 1.00 0.00 C ATOM 134 O VAL A 10 -5.154 19.706 -2.057 1.00 0.00 O ATOM 135 CB VAL A 10 -6.085 20.396 -5.047 1.00 0.00 C ATOM 136 CG1 VAL A 10 -6.263 19.887 -6.467 1.00 0.00 C ATOM 137 CG2 VAL A 10 -7.309 20.047 -4.216 1.00 0.00 C ATOM 0 H VAL A 10 -2.998 19.550 -5.476 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.187 20.778 -4.144 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.999 21.482 -5.073 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -7.200 20.266 -6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.433 20.232 -7.084 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.284 18.797 -6.463 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.204 20.427 -4.709 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.383 18.964 -4.114 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.219 20.499 -3.228 1.00 0.00 H new ATOM 147 N GLU A 11 -5.014 17.781 -3.200 1.00 0.00 N ATOM 148 CA GLU A 11 -5.226 16.972 -1.999 1.00 0.00 C ATOM 149 C GLU A 11 -4.982 15.531 -2.325 1.00 0.00 C ATOM 150 O GLU A 11 -4.091 14.872 -1.790 1.00 0.00 O ATOM 151 CB GLU A 11 -6.639 17.131 -1.485 1.00 0.00 C ATOM 152 CG GLU A 11 -7.546 17.524 -2.594 1.00 0.00 C ATOM 153 CD GLU A 11 -8.808 16.688 -2.673 1.00 0.00 C ATOM 154 OE1 GLU A 11 -8.771 15.617 -3.314 1.00 0.00 O ATOM 155 OE2 GLU A 11 -9.834 17.106 -2.095 1.00 0.00 O ATOM 0 H GLU A 11 -4.889 17.250 -4.062 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.534 17.308 -1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.980 16.196 -1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.665 17.886 -0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.822 18.572 -2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.007 17.443 -3.538 1.00 0.00 H new ATOM 162 N LEU A 12 -5.796 15.078 -3.251 1.00 0.00 N ATOM 163 CA LEU A 12 -5.748 13.750 -3.760 1.00 0.00 C ATOM 164 C LEU A 12 -4.341 13.348 -4.077 1.00 0.00 C ATOM 165 O LEU A 12 -3.893 12.241 -3.779 1.00 0.00 O ATOM 166 CB LEU A 12 -6.573 13.724 -5.000 1.00 0.00 C ATOM 167 CG LEU A 12 -6.191 14.689 -6.102 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.913 13.904 -7.366 1.00 0.00 C ATOM 169 CD2 LEU A 12 -7.312 15.684 -6.304 1.00 0.00 C ATOM 0 H LEU A 12 -6.527 15.650 -3.675 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.129 13.049 -3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.539 12.714 -5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.608 13.921 -4.722 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.291 15.243 -5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.637 14.590 -8.167 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.095 13.206 -7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.807 13.350 -7.654 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.041 16.381 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.223 15.154 -6.582 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.481 16.235 -5.379 1.00 0.00 H new ATOM 181 N GLY A 13 -3.666 14.284 -4.699 1.00 0.00 N ATOM 182 CA GLY A 13 -2.285 14.086 -5.108 1.00 0.00 C ATOM 183 C GLY A 13 -1.993 12.673 -5.592 1.00 0.00 C ATOM 184 O GLY A 13 -0.868 12.190 -5.466 1.00 0.00 O ATOM 0 H GLY A 13 -4.049 15.199 -4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.045 14.791 -5.904 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.629 14.317 -4.269 1.00 0.00 H new ATOM 188 N GLY A 14 -3.007 12.008 -6.140 1.00 0.00 N ATOM 189 CA GLY A 14 -2.828 10.651 -6.625 1.00 0.00 C ATOM 190 C GLY A 14 -2.425 9.692 -5.522 1.00 0.00 C ATOM 191 O GLY A 14 -1.347 9.820 -4.942 1.00 0.00 O ATOM 0 H GLY A 14 -3.948 12.384 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.756 10.306 -7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.067 10.644 -7.405 1.00 0.00 H new ATOM 195 N GLY A 15 -3.295 8.730 -5.225 1.00 0.00 N ATOM 196 CA GLY A 15 -3.008 7.767 -4.180 1.00 0.00 C ATOM 197 C GLY A 15 -2.031 6.688 -4.619 1.00 0.00 C ATOM 198 O GLY A 15 -0.826 6.932 -4.682 1.00 0.00 O ATOM 0 H GLY A 15 -4.193 8.602 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.600 8.289 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.939 7.298 -3.860 1.00 0.00 H new ATOM 202 N PRO A 16 -2.518 5.466 -4.913 1.00 0.00 N ATOM 203 CA PRO A 16 -1.677 4.352 -5.322 1.00 0.00 C ATOM 204 C PRO A 16 -1.522 4.223 -6.822 1.00 0.00 C ATOM 205 O PRO A 16 -0.487 4.560 -7.398 1.00 0.00 O ATOM 206 CB PRO A 16 -2.411 3.146 -4.724 1.00 0.00 C ATOM 207 CG PRO A 16 -3.845 3.573 -4.558 1.00 0.00 C ATOM 208 CD PRO A 16 -3.924 5.057 -4.848 1.00 0.00 C ATOM 0 HA PRO A 16 -0.649 4.466 -4.978 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.336 2.279 -5.380 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.976 2.860 -3.766 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.490 3.016 -5.238 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.191 3.363 -3.546 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.444 5.256 -5.785 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.462 5.591 -4.065 1.00 0.00 H new ATOM 216 N GLY A 17 -2.566 3.750 -7.430 1.00 0.00 N ATOM 217 CA GLY A 17 -2.600 3.575 -8.871 1.00 0.00 C ATOM 218 C GLY A 17 -3.129 4.815 -9.550 1.00 0.00 C ATOM 219 O GLY A 17 -3.804 4.746 -10.578 1.00 0.00 O ATOM 0 H GLY A 17 -3.423 3.471 -6.953 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.598 3.353 -9.239 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.228 2.721 -9.123 1.00 0.00 H new ATOM 223 N ALA A 18 -2.835 5.952 -8.936 1.00 0.00 N ATOM 224 CA ALA A 18 -3.277 7.238 -9.410 1.00 0.00 C ATOM 225 C ALA A 18 -2.408 7.786 -10.514 1.00 0.00 C ATOM 226 O ALA A 18 -2.664 8.847 -11.085 1.00 0.00 O ATOM 227 CB ALA A 18 -3.301 8.176 -8.241 1.00 0.00 C ATOM 0 H ALA A 18 -2.275 5.999 -8.085 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.272 7.128 -9.842 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.633 9.160 -8.571 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.987 7.797 -7.484 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.300 8.254 -7.817 1.00 0.00 H new ATOM 233 N GLY A 19 -1.397 7.039 -10.789 1.00 0.00 N ATOM 234 CA GLY A 19 -0.443 7.382 -11.820 1.00 0.00 C ATOM 235 C GLY A 19 0.980 7.445 -11.302 1.00 0.00 C ATOM 236 O GLY A 19 1.442 8.497 -10.861 1.00 0.00 O ATOM 0 H GLY A 19 -1.195 6.162 -10.309 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.501 6.647 -12.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.711 8.346 -12.251 1.00 0.00 H new ATOM 240 N SER A 20 1.676 6.312 -11.362 1.00 0.00 N ATOM 241 CA SER A 20 3.063 6.225 -10.905 1.00 0.00 C ATOM 242 C SER A 20 3.137 6.146 -9.378 1.00 0.00 C ATOM 243 O SER A 20 2.158 5.797 -8.718 1.00 0.00 O ATOM 244 CB SER A 20 3.875 7.422 -11.420 1.00 0.00 C ATOM 245 OG SER A 20 3.881 8.485 -10.482 1.00 0.00 O ATOM 0 H SER A 20 1.300 5.436 -11.725 1.00 0.00 H new ATOM 0 HA SER A 20 3.494 5.310 -11.311 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.899 7.108 -11.623 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.455 7.770 -12.364 1.00 0.00 H new ATOM 0 HG SER A 20 3.038 8.981 -10.544 1.00 0.00 H new ATOM 251 N LEU A 21 4.309 6.465 -8.827 1.00 0.00 N ATOM 252 CA LEU A 21 4.533 6.428 -7.380 1.00 0.00 C ATOM 253 C LEU A 21 4.800 5.013 -6.906 1.00 0.00 C ATOM 254 O LEU A 21 5.040 4.131 -7.723 1.00 0.00 O ATOM 255 CB LEU A 21 3.348 7.033 -6.619 1.00 0.00 C ATOM 256 CG LEU A 21 2.787 8.328 -7.211 1.00 0.00 C ATOM 257 CD1 LEU A 21 1.272 8.360 -7.084 1.00 0.00 C ATOM 258 CD2 LEU A 21 3.408 9.537 -6.529 1.00 0.00 C ATOM 0 H LEU A 21 5.125 6.754 -9.366 1.00 0.00 H new ATOM 0 HA LEU A 21 5.416 7.032 -7.170 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.548 6.294 -6.578 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.657 7.226 -5.592 1.00 0.00 H new ATOM 0 HG LEU A 21 3.042 8.363 -8.270 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.891 9.288 -7.510 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.844 7.512 -7.619 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.994 8.303 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.998 10.449 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.183 9.509 -5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.488 9.521 -6.673 1.00 0.00 H new ATOM 270 N GLN A 22 4.773 4.824 -5.577 1.00 0.00 N ATOM 271 CA GLN A 22 5.029 3.529 -4.935 1.00 0.00 C ATOM 272 C GLN A 22 6.358 3.509 -4.155 1.00 0.00 C ATOM 273 O GLN A 22 6.512 2.696 -3.244 1.00 0.00 O ATOM 274 CB GLN A 22 5.025 2.370 -5.943 1.00 0.00 C ATOM 275 CG GLN A 22 6.341 2.215 -6.691 1.00 0.00 C ATOM 276 CD GLN A 22 6.938 0.828 -6.547 1.00 0.00 C ATOM 277 OE1 GLN A 22 6.697 -0.053 -7.373 1.00 0.00 O ATOM 278 NE2 GLN A 22 7.722 0.627 -5.493 1.00 0.00 N ATOM 0 H GLN A 22 4.571 5.573 -4.915 1.00 0.00 H new ATOM 0 HA GLN A 22 4.208 3.392 -4.231 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.803 1.442 -5.417 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.222 2.528 -6.664 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.181 2.429 -7.748 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.053 2.953 -6.321 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.894 1.386 -4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.151 -0.286 -5.343 1.00 0.00 H new ATOM 287 N PRO A 23 7.355 4.377 -4.481 1.00 0.00 N ATOM 288 CA PRO A 23 8.632 4.375 -3.764 1.00 0.00 C ATOM 289 C PRO A 23 8.542 5.070 -2.441 1.00 0.00 C ATOM 290 O PRO A 23 9.205 4.740 -1.458 1.00 0.00 O ATOM 291 CB PRO A 23 9.542 5.141 -4.700 1.00 0.00 C ATOM 292 CG PRO A 23 8.666 6.099 -5.401 1.00 0.00 C ATOM 293 CD PRO A 23 7.344 5.421 -5.541 1.00 0.00 C ATOM 0 HA PRO A 23 8.975 3.367 -3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.328 5.658 -4.149 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.035 4.471 -5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.571 7.026 -4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.076 6.361 -6.377 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.521 6.121 -5.402 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.225 4.982 -6.531 1.00 0.00 H new ATOM 301 N LEU A 24 7.690 6.024 -2.472 1.00 0.00 N ATOM 302 CA LEU A 24 7.380 6.864 -1.335 1.00 0.00 C ATOM 303 C LEU A 24 6.217 6.263 -0.562 1.00 0.00 C ATOM 304 O LEU A 24 5.226 6.935 -0.275 1.00 0.00 O ATOM 305 CB LEU A 24 7.031 8.278 -1.799 1.00 0.00 C ATOM 306 CG LEU A 24 6.134 8.356 -3.038 1.00 0.00 C ATOM 307 CD1 LEU A 24 4.972 9.308 -2.797 1.00 0.00 C ATOM 308 CD2 LEU A 24 6.939 8.793 -4.254 1.00 0.00 C ATOM 0 H LEU A 24 7.161 6.265 -3.310 1.00 0.00 H new ATOM 0 HA LEU A 24 8.253 6.921 -0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.537 8.800 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.957 8.814 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 24 5.730 7.363 -3.232 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.346 9.351 -3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.380 8.953 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.357 10.304 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.285 8.843 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.373 9.776 -4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.737 8.074 -4.440 1.00 0.00 H new ATOM 320 N ALA A 25 6.341 4.981 -0.253 1.00 0.00 N ATOM 321 CA ALA A 25 5.301 4.260 0.460 1.00 0.00 C ATOM 322 C ALA A 25 5.830 3.617 1.737 1.00 0.00 C ATOM 323 O ALA A 25 5.129 2.832 2.375 1.00 0.00 O ATOM 324 CB ALA A 25 4.710 3.201 -0.460 1.00 0.00 C ATOM 0 H ALA A 25 7.158 4.417 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 25 4.529 4.971 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.928 2.655 0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.285 3.681 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.493 2.507 -0.766 1.00 0.00 H new ATOM 330 N LEU A 26 7.074 3.937 2.104 1.00 0.00 N ATOM 331 CA LEU A 26 7.681 3.363 3.303 1.00 0.00 C ATOM 332 C LEU A 26 7.425 1.860 3.341 1.00 0.00 C ATOM 333 O LEU A 26 7.258 1.267 4.407 1.00 0.00 O ATOM 334 CB LEU A 26 7.118 4.031 4.561 1.00 0.00 C ATOM 335 CG LEU A 26 8.168 4.623 5.504 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.453 6.073 5.144 1.00 0.00 C ATOM 337 CD2 LEU A 26 7.707 4.512 6.950 1.00 0.00 C ATOM 0 H LEU A 26 7.674 4.584 1.592 1.00 0.00 H new ATOM 0 HA LEU A 26 8.756 3.540 3.274 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.435 4.825 4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.530 3.297 5.112 1.00 0.00 H new ATOM 0 HG LEU A 26 9.091 4.055 5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.202 6.477 5.825 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.826 6.127 4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.535 6.656 5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.465 4.938 7.607 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.771 5.056 7.076 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.554 3.463 7.204 1.00 0.00 H new ATOM 349 N GLU A 27 7.373 1.265 2.155 1.00 0.00 N ATOM 350 CA GLU A 27 7.113 -0.154 2.007 1.00 0.00 C ATOM 351 C GLU A 27 7.452 -0.614 0.593 1.00 0.00 C ATOM 352 O GLU A 27 8.509 -0.274 0.060 1.00 0.00 O ATOM 353 CB GLU A 27 5.656 -0.446 2.366 1.00 0.00 C ATOM 354 CG GLU A 27 5.403 -1.886 2.785 1.00 0.00 C ATOM 355 CD GLU A 27 4.126 -2.450 2.191 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.958 -2.364 0.956 1.00 0.00 O ATOM 357 OE2 GLU A 27 3.297 -2.977 2.960 1.00 0.00 O ATOM 0 H GLU A 27 7.510 1.756 1.272 1.00 0.00 H new ATOM 0 HA GLU A 27 7.751 -0.716 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.351 0.217 3.176 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.026 -0.211 1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.247 -2.504 2.477 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.349 -1.940 3.872 1.00 0.00 H new ATOM 364 N GLY A 28 6.572 -1.397 0.001 1.00 0.00 N ATOM 365 CA GLY A 28 6.809 -1.907 -1.336 1.00 0.00 C ATOM 366 C GLY A 28 7.776 -3.071 -1.320 1.00 0.00 C ATOM 367 O GLY A 28 8.499 -3.307 -2.289 1.00 0.00 O ATOM 0 H GLY A 28 5.691 -1.693 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.865 -2.223 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.206 -1.111 -1.966 1.00 0.00 H new ATOM 371 N SER A 29 7.791 -3.792 -0.202 1.00 0.00 N ATOM 372 CA SER A 29 8.677 -4.940 -0.023 1.00 0.00 C ATOM 373 C SER A 29 10.097 -4.492 0.299 1.00 0.00 C ATOM 374 O SER A 29 11.035 -5.284 0.235 1.00 0.00 O ATOM 375 CB SER A 29 8.672 -5.835 -1.266 1.00 0.00 C ATOM 376 OG SER A 29 9.075 -7.155 -0.946 1.00 0.00 O ATOM 0 H SER A 29 7.193 -3.599 0.602 1.00 0.00 H new ATOM 0 HA SER A 29 8.301 -5.518 0.821 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.673 -5.852 -1.702 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.341 -5.420 -2.020 1.00 0.00 H new ATOM 0 HG SER A 29 9.899 -7.126 -0.417 1.00 0.00 H new ATOM 382 N LEU A 30 10.240 -3.204 0.606 1.00 0.00 N ATOM 383 CA LEU A 30 11.534 -2.596 0.907 1.00 0.00 C ATOM 384 C LEU A 30 12.171 -2.236 -0.401 1.00 0.00 C ATOM 385 O LEU A 30 13.358 -2.444 -0.650 1.00 0.00 O ATOM 386 CB LEU A 30 12.425 -3.511 1.748 1.00 0.00 C ATOM 387 CG LEU A 30 11.953 -3.663 3.190 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.883 -2.300 3.858 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.592 -4.339 3.229 1.00 0.00 C ATOM 0 H LEU A 30 9.458 -2.550 0.653 1.00 0.00 H new ATOM 0 HA LEU A 30 11.393 -1.703 1.517 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.464 -4.495 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.441 -3.117 1.746 1.00 0.00 H new ATOM 0 HG LEU A 30 12.665 -4.285 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.545 -2.416 4.888 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.871 -1.840 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.183 -1.665 3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.266 -4.442 4.264 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.870 -3.735 2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.663 -5.326 2.771 1.00 0.00 H new ATOM 401 N GLN A 31 11.303 -1.697 -1.231 1.00 0.00 N ATOM 402 CA GLN A 31 11.627 -1.269 -2.562 1.00 0.00 C ATOM 403 C GLN A 31 12.332 -2.373 -3.347 1.00 0.00 C ATOM 404 O GLN A 31 11.651 -3.068 -4.131 1.00 0.00 O ATOM 405 CB GLN A 31 12.480 -0.001 -2.535 1.00 0.00 C ATOM 406 CG GLN A 31 11.735 1.225 -2.034 1.00 0.00 C ATOM 407 CD GLN A 31 10.536 1.571 -2.896 1.00 0.00 C ATOM 408 OE1 GLN A 31 9.394 1.534 -2.436 1.00 0.00 O ATOM 409 NE2 GLN A 31 10.790 1.911 -4.154 1.00 0.00 N ATOM 410 OXT GLN A 31 13.558 -2.533 -3.172 1.00 0.00 O ATOM 0 H GLN A 31 10.325 -1.543 -0.984 1.00 0.00 H new ATOM 0 HA GLN A 31 10.690 -1.043 -3.071 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.349 -0.172 -1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.853 0.197 -3.540 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.404 1.051 -1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.417 2.075 -2.009 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.752 1.928 -4.493 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.023 2.155 -4.781 1.00 0.00 H new TER 419 GLN A 31