USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.564 USER MOD Single : A 5 GLN : amide:sc=-0.00396 X(o=-0.004,f=-0.28) USER MOD Single : A 13 MET CE :methyl -153:sc= 0 (180deg=-0.541) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0464 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.0458 X(o=0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.728 -6.883 -7.193 1.00 0.00 N ATOM 2 CA GLU A 1 -12.643 -5.837 -6.140 1.00 0.00 C ATOM 3 C GLU A 1 -12.765 -6.446 -4.747 1.00 0.00 C ATOM 4 O GLU A 1 -13.838 -6.428 -4.143 1.00 0.00 O ATOM 5 CB GLU A 1 -13.763 -4.822 -6.372 1.00 0.00 C ATOM 6 CG GLU A 1 -13.480 -3.853 -7.508 1.00 0.00 C ATOM 7 CD GLU A 1 -12.187 -3.086 -7.310 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.923 -2.650 -6.169 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.438 -2.921 -8.296 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.642 -6.440 -8.130 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.958 -7.570 -7.063 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.643 -7.372 -7.124 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.671 -5.346 -6.200 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.689 -5.357 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.925 -4.256 -5.455 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.431 -4.404 -8.447 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.307 -3.148 -7.594 1.00 0.00 H new ATOM 18 N THR A 2 -11.660 -6.984 -4.244 1.00 0.00 N ATOM 19 CA THR A 2 -11.644 -7.598 -2.921 1.00 0.00 C ATOM 20 C THR A 2 -10.923 -6.707 -1.915 1.00 0.00 C ATOM 21 O THR A 2 -10.328 -5.694 -2.283 1.00 0.00 O ATOM 22 CB THR A 2 -10.970 -8.970 -2.980 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.668 -9.437 -1.677 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.684 -8.973 -3.778 1.00 0.00 C ATOM 0 H THR A 2 -10.764 -7.008 -4.731 1.00 0.00 H new ATOM 0 HA THR A 2 -12.676 -7.722 -2.594 1.00 0.00 H new ATOM 0 HB THR A 2 -11.688 -9.622 -3.477 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.239 -10.316 -1.736 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.259 -9.977 -3.779 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.891 -8.666 -4.803 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.975 -8.279 -3.327 1.00 0.00 H new ATOM 32 N ARG A 3 -10.982 -7.091 -0.645 1.00 0.00 N ATOM 33 CA ARG A 3 -10.335 -6.327 0.415 1.00 0.00 C ATOM 34 C ARG A 3 -8.824 -6.534 0.393 1.00 0.00 C ATOM 35 O ARG A 3 -8.059 -5.641 0.758 1.00 0.00 O ATOM 36 CB ARG A 3 -10.896 -6.732 1.780 1.00 0.00 C ATOM 37 CG ARG A 3 -12.412 -6.662 1.859 1.00 0.00 C ATOM 38 CD ARG A 3 -12.879 -5.959 3.126 1.00 0.00 C ATOM 39 NE ARG A 3 -12.489 -4.551 3.148 1.00 0.00 N ATOM 40 CZ ARG A 3 -11.438 -4.076 3.817 1.00 0.00 C ATOM 41 NH1 ARG A 3 -10.651 -4.889 4.511 1.00 0.00 N ATOM 42 NH2 ARG A 3 -11.169 -2.777 3.787 1.00 0.00 N ATOM 0 H ARG A 3 -11.471 -7.927 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.541 -5.271 0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.575 -7.748 2.009 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.470 -6.083 2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.798 -6.134 0.987 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.825 -7.670 1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.963 -6.036 3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.460 -6.465 3.996 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.057 -3.890 2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.847 -5.890 4.537 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.850 -4.513 5.019 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.766 -2.145 3.253 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.366 -2.411 4.298 1.00 0.00 H new ATOM 56 N GLU A 4 -8.400 -7.719 -0.037 1.00 0.00 N ATOM 57 CA GLU A 4 -6.980 -8.044 -0.107 1.00 0.00 C ATOM 58 C GLU A 4 -6.262 -7.135 -1.099 1.00 0.00 C ATOM 59 O GLU A 4 -5.160 -6.654 -0.832 1.00 0.00 O ATOM 60 CB GLU A 4 -6.789 -9.509 -0.504 1.00 0.00 C ATOM 61 CG GLU A 4 -6.261 -10.381 0.624 1.00 0.00 C ATOM 62 CD GLU A 4 -7.349 -11.207 1.281 1.00 0.00 C ATOM 63 OE1 GLU A 4 -8.329 -11.555 0.589 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.223 -11.502 2.488 1.00 0.00 O ATOM 0 H GLU A 4 -9.020 -8.469 -0.342 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.547 -7.885 0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.742 -9.911 -0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.099 -9.562 -1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.491 -11.046 0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.786 -9.749 1.375 1.00 0.00 H new ATOM 71 N GLN A 5 -6.892 -6.906 -2.244 1.00 0.00 N ATOM 72 CA GLN A 5 -6.315 -6.057 -3.280 1.00 0.00 C ATOM 73 C GLN A 5 -6.252 -4.604 -2.821 1.00 0.00 C ATOM 74 O GLN A 5 -5.292 -3.891 -3.114 1.00 0.00 O ATOM 75 CB GLN A 5 -7.132 -6.162 -4.568 1.00 0.00 C ATOM 76 CG GLN A 5 -6.976 -7.495 -5.282 1.00 0.00 C ATOM 77 CD GLN A 5 -7.554 -7.477 -6.682 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.309 -6.552 -7.457 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.330 -8.503 -7.016 1.00 0.00 N ATOM 0 H GLN A 5 -7.804 -7.297 -2.480 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.299 -6.402 -3.473 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.185 -6.006 -4.334 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.834 -5.360 -5.244 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.918 -7.754 -5.333 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.468 -8.274 -4.700 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.507 -9.249 -6.343 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.748 -8.545 -7.945 1.00 0.00 H new ATOM 88 N ARG A 6 -7.281 -4.170 -2.100 1.00 0.00 N ATOM 89 CA ARG A 6 -7.341 -2.803 -1.601 1.00 0.00 C ATOM 90 C ARG A 6 -6.198 -2.530 -0.632 1.00 0.00 C ATOM 91 O ARG A 6 -5.570 -1.472 -0.677 1.00 0.00 O ATOM 92 CB ARG A 6 -8.682 -2.551 -0.911 1.00 0.00 C ATOM 93 CG ARG A 6 -9.181 -1.122 -1.052 1.00 0.00 C ATOM 94 CD ARG A 6 -10.465 -0.899 -0.270 1.00 0.00 C ATOM 95 NE ARG A 6 -10.227 -0.193 0.986 1.00 0.00 N ATOM 96 CZ ARG A 6 -11.178 0.426 1.681 1.00 0.00 C ATOM 97 NH1 ARG A 6 -12.432 0.429 1.246 1.00 0.00 N ATOM 98 NH2 ARG A 6 -10.875 1.045 2.814 1.00 0.00 N ATOM 0 H ARG A 6 -8.084 -4.746 -1.849 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.244 -2.126 -2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.427 -3.230 -1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.587 -2.791 0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.415 -0.432 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.352 -0.898 -2.105 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.166 -0.328 -0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.934 -1.861 -0.062 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.275 -0.173 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.671 -0.045 0.375 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.157 0.905 1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.913 1.047 3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.604 1.519 3.347 1.00 0.00 H new ATOM 112 N ALA A 7 -5.934 -3.494 0.242 1.00 0.00 N ATOM 113 CA ALA A 7 -4.864 -3.364 1.225 1.00 0.00 C ATOM 114 C ALA A 7 -3.524 -3.104 0.547 1.00 0.00 C ATOM 115 O ALA A 7 -2.675 -2.391 1.080 1.00 0.00 O ATOM 116 CB ALA A 7 -4.789 -4.614 2.089 1.00 0.00 C ATOM 0 H ALA A 7 -6.446 -4.375 0.290 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.089 -2.508 1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.987 -4.504 2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.736 -4.754 2.610 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.590 -5.481 1.459 1.00 0.00 H new ATOM 122 N ILE A 8 -3.343 -3.687 -0.634 1.00 0.00 N ATOM 123 CA ILE A 8 -2.107 -3.519 -1.388 1.00 0.00 C ATOM 124 C ILE A 8 -2.028 -2.129 -2.007 1.00 0.00 C ATOM 125 O ILE A 8 -1.063 -1.394 -1.794 1.00 0.00 O ATOM 126 CB ILE A 8 -1.987 -4.574 -2.503 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.157 -5.979 -1.921 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.651 -4.447 -3.218 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.030 -6.395 -1.001 1.00 0.00 C ATOM 0 H ILE A 8 -4.037 -4.280 -1.089 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.284 -3.647 -0.685 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.779 -4.402 -3.232 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.098 -6.024 -1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.230 -6.696 -2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.585 -5.201 -4.002 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.568 -3.454 -3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.159 -4.594 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.219 -7.401 -0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.089 -6.383 -1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.970 -5.701 -0.162 1.00 0.00 H new ATOM 141 N ARG A 9 -3.049 -1.778 -2.779 1.00 0.00 N ATOM 142 CA ARG A 9 -3.106 -0.477 -3.439 1.00 0.00 C ATOM 143 C ARG A 9 -2.917 0.661 -2.437 1.00 0.00 C ATOM 144 O ARG A 9 -2.433 1.736 -2.789 1.00 0.00 O ATOM 145 CB ARG A 9 -4.439 -0.314 -4.172 1.00 0.00 C ATOM 146 CG ARG A 9 -4.288 0.140 -5.614 1.00 0.00 C ATOM 147 CD ARG A 9 -4.551 1.631 -5.760 1.00 0.00 C ATOM 148 NE ARG A 9 -5.940 1.973 -5.465 1.00 0.00 N ATOM 149 CZ ARG A 9 -6.380 3.220 -5.311 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.544 4.244 -5.426 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.659 3.443 -5.044 1.00 0.00 N ATOM 0 H ARG A 9 -3.853 -2.378 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.291 -0.431 -4.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.973 -1.264 -4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.054 0.408 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.282 -0.089 -5.965 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.980 -0.416 -6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.892 2.183 -5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.308 1.944 -6.775 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.612 1.212 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.559 4.078 -5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.886 5.198 -5.307 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.306 2.659 -4.957 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.996 4.398 -4.926 1.00 0.00 H new ATOM 165 N LEU A 10 -3.304 0.417 -1.188 1.00 0.00 N ATOM 166 CA LEU A 10 -3.178 1.423 -0.140 1.00 0.00 C ATOM 167 C LEU A 10 -1.896 1.219 0.663 1.00 0.00 C ATOM 168 O LEU A 10 -1.326 2.173 1.192 1.00 0.00 O ATOM 169 CB LEU A 10 -4.391 1.375 0.791 1.00 0.00 C ATOM 170 CG LEU A 10 -4.535 0.090 1.605 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.678 0.153 2.860 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.993 -0.153 1.964 1.00 0.00 C ATOM 0 H LEU A 10 -3.707 -0.467 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.133 2.402 -0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.334 2.218 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.293 1.511 0.194 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.188 -0.744 0.995 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.794 -0.771 3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.632 0.278 2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.993 0.997 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.077 -1.072 2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.367 0.684 2.555 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.582 -0.245 1.051 1.00 0.00 H new ATOM 184 N ALA A 11 -1.449 -0.030 0.753 1.00 0.00 N ATOM 185 CA ALA A 11 -0.236 -0.355 1.494 1.00 0.00 C ATOM 186 C ALA A 11 0.983 0.329 0.883 1.00 0.00 C ATOM 187 O ALA A 11 1.859 0.814 1.600 1.00 0.00 O ATOM 188 CB ALA A 11 -0.031 -1.861 1.538 1.00 0.00 C ATOM 0 H ALA A 11 -1.908 -0.832 0.322 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.354 0.015 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.878 -2.088 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.884 -2.330 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.059 -2.246 0.522 1.00 0.00 H new ATOM 194 N ARG A 12 1.032 0.364 -0.444 1.00 0.00 N ATOM 195 CA ARG A 12 2.143 0.988 -1.152 1.00 0.00 C ATOM 196 C ARG A 12 1.653 2.135 -2.029 1.00 0.00 C ATOM 197 O ARG A 12 1.615 2.022 -3.255 1.00 0.00 O ATOM 198 CB ARG A 12 2.876 -0.048 -2.008 1.00 0.00 C ATOM 199 CG ARG A 12 1.956 -0.839 -2.924 1.00 0.00 C ATOM 200 CD ARG A 12 2.691 -1.989 -3.593 1.00 0.00 C ATOM 201 NE ARG A 12 1.809 -2.781 -4.445 1.00 0.00 N ATOM 202 CZ ARG A 12 2.092 -4.012 -4.865 1.00 0.00 C ATOM 203 NH1 ARG A 12 3.233 -4.594 -4.514 1.00 0.00 N ATOM 204 NH2 ARG A 12 1.232 -4.664 -5.636 1.00 0.00 N ATOM 0 H ARG A 12 0.315 -0.033 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 12 2.834 1.391 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.629 0.459 -2.612 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.406 -0.740 -1.353 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.115 -1.228 -2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.543 -0.178 -3.686 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.514 -1.595 -4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.130 -2.631 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 12 0.923 -2.367 -4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.897 -4.098 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.445 -5.537 -4.838 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.354 -4.222 -5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.449 -5.607 -5.958 1.00 0.00 H new ATOM 218 N MET A 13 1.279 3.240 -1.393 1.00 0.00 N ATOM 219 CA MET A 13 0.790 4.407 -2.115 1.00 0.00 C ATOM 220 C MET A 13 1.366 5.692 -1.531 1.00 0.00 C ATOM 221 O MET A 13 2.137 6.393 -2.188 1.00 0.00 O ATOM 222 CB MET A 13 -0.739 4.456 -2.074 1.00 0.00 C ATOM 223 CG MET A 13 -1.349 5.319 -3.167 1.00 0.00 C ATOM 224 SD MET A 13 -2.786 6.247 -2.598 1.00 0.00 S ATOM 225 CE MET A 13 -3.928 4.915 -2.237 1.00 0.00 C ATOM 0 H MET A 13 1.305 3.351 -0.379 1.00 0.00 H new ATOM 0 HA MET A 13 1.117 4.322 -3.151 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.129 3.442 -2.163 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.056 4.836 -1.103 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.596 6.014 -3.538 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.639 4.686 -4.005 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.952 5.275 -2.342 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.759 4.092 -2.932 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.769 4.566 -1.217 1.00 0.00 H new ATOM 235 N SER A 14 0.987 5.998 -0.294 1.00 0.00 N ATOM 236 CA SER A 14 1.464 7.201 0.377 1.00 0.00 C ATOM 237 C SER A 14 2.870 6.995 0.934 1.00 0.00 C ATOM 238 O SER A 14 3.566 6.055 0.550 1.00 0.00 O ATOM 239 CB SER A 14 0.504 7.601 1.499 1.00 0.00 C ATOM 240 OG SER A 14 -0.745 6.944 1.363 1.00 0.00 O ATOM 0 H SER A 14 0.351 5.429 0.264 1.00 0.00 H new ATOM 0 HA SER A 14 1.503 8.005 -0.358 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.945 7.353 2.464 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.354 8.680 1.485 1.00 0.00 H new ATOM 0 HG SER A 14 -1.339 7.216 2.094 1.00 0.00 H new ATOM 246 N ALA A 15 3.287 7.884 1.832 1.00 0.00 N ATOM 247 CA ALA A 15 4.615 7.799 2.426 1.00 0.00 C ATOM 248 C ALA A 15 5.683 7.857 1.341 1.00 0.00 C ATOM 249 O ALA A 15 5.403 8.261 0.212 1.00 0.00 O ATOM 250 CB ALA A 15 4.748 6.521 3.242 1.00 0.00 C ATOM 0 H ALA A 15 2.725 8.669 2.162 1.00 0.00 H new ATOM 0 HA ALA A 15 4.756 8.649 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.745 6.471 3.680 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.002 6.518 4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.592 5.658 2.595 1.00 0.00 H new ATOM 256 N TYR A 16 6.906 7.454 1.677 1.00 0.00 N ATOM 257 CA TYR A 16 8.002 7.468 0.705 1.00 0.00 C ATOM 258 C TYR A 16 7.550 6.864 -0.620 1.00 0.00 C ATOM 259 O TYR A 16 6.938 5.796 -0.651 1.00 0.00 O ATOM 260 CB TYR A 16 9.244 6.723 1.217 1.00 0.00 C ATOM 261 CG TYR A 16 9.048 5.986 2.522 1.00 0.00 C ATOM 262 CD1 TYR A 16 8.129 4.953 2.621 1.00 0.00 C ATOM 263 CD2 TYR A 16 9.783 6.324 3.650 1.00 0.00 C ATOM 264 CE1 TYR A 16 7.945 4.273 3.810 1.00 0.00 C ATOM 265 CE2 TYR A 16 9.606 5.651 4.844 1.00 0.00 C ATOM 266 CZ TYR A 16 8.686 4.626 4.919 1.00 0.00 C ATOM 267 OH TYR A 16 8.507 3.951 6.105 1.00 0.00 O ATOM 0 H TYR A 16 7.164 7.117 2.604 1.00 0.00 H new ATOM 0 HA TYR A 16 8.279 8.512 0.555 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.561 6.009 0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 16 10.056 7.440 1.339 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.547 4.675 1.755 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.505 7.126 3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.225 3.470 3.871 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.185 5.926 5.713 1.00 0.00 H new ATOM 0 HH TYR A 16 9.106 4.322 6.786 1.00 0.00 H new ATOM 277 N ALA A 17 7.845 7.559 -1.708 1.00 0.00 N ATOM 278 CA ALA A 17 7.458 7.098 -3.035 1.00 0.00 C ATOM 279 C ALA A 17 8.067 7.977 -4.122 1.00 0.00 C ATOM 280 O ALA A 17 7.598 9.088 -4.371 1.00 0.00 O ATOM 281 CB ALA A 17 5.940 7.075 -3.157 1.00 0.00 C ATOM 0 H ALA A 17 8.351 8.445 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 17 7.840 6.086 -3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.660 6.729 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.525 6.400 -2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.547 8.079 -2.998 1.00 0.00 H new ATOM 287 N ALA A 18 9.115 7.473 -4.766 1.00 0.00 N ATOM 288 CA ALA A 18 9.788 8.212 -5.826 1.00 0.00 C ATOM 289 C ALA A 18 10.440 7.264 -6.828 1.00 0.00 C ATOM 290 O ALA A 18 9.992 7.147 -7.969 1.00 0.00 O ATOM 291 CB ALA A 18 10.826 9.155 -5.235 1.00 0.00 C ATOM 0 H ALA A 18 9.516 6.555 -4.572 1.00 0.00 H new ATOM 0 HA ALA A 18 9.040 8.800 -6.357 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.321 9.701 -6.038 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.336 9.861 -4.565 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.565 8.579 -4.678 1.00 0.00 H new ATOM 297 N ARG A 19 11.500 6.590 -6.394 1.00 0.00 N ATOM 298 CA ARG A 19 12.214 5.653 -7.251 1.00 0.00 C ATOM 299 C ARG A 19 12.157 4.240 -6.678 1.00 0.00 C ATOM 300 O ARG A 19 11.553 3.344 -7.267 1.00 0.00 O ATOM 301 CB ARG A 19 13.670 6.090 -7.419 1.00 0.00 C ATOM 302 CG ARG A 19 14.353 5.476 -8.630 1.00 0.00 C ATOM 303 CD ARG A 19 13.589 5.773 -9.910 1.00 0.00 C ATOM 304 NE ARG A 19 13.216 7.182 -10.012 1.00 0.00 N ATOM 305 CZ ARG A 19 12.265 7.640 -10.822 1.00 0.00 C ATOM 306 NH1 ARG A 19 11.589 6.806 -11.603 1.00 0.00 N ATOM 307 NH2 ARG A 19 11.989 8.937 -10.851 1.00 0.00 N ATOM 0 H ARG A 19 11.883 6.676 -5.453 1.00 0.00 H new ATOM 0 HA ARG A 19 11.729 5.650 -8.227 1.00 0.00 H new ATOM 0 HB2 ARG A 19 13.707 7.176 -7.503 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.228 5.820 -6.522 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.368 5.864 -8.712 1.00 0.00 H new ATOM 0 HG3 ARG A 19 14.434 4.397 -8.495 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.200 5.497 -10.769 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.691 5.157 -9.947 1.00 0.00 H new ATOM 0 HE ARG A 19 13.714 7.854 -9.428 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.797 5.808 -11.584 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.861 7.164 -12.222 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.506 9.582 -10.253 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.260 9.290 -11.471 1.00 0.00 H new ATOM 321 N ARG A 20 12.792 4.050 -5.525 1.00 0.00 N ATOM 322 CA ARG A 20 12.814 2.747 -4.872 1.00 0.00 C ATOM 323 C ARG A 20 12.908 2.902 -3.357 1.00 0.00 C ATOM 324 O ARG A 20 13.999 2.875 -2.786 1.00 0.00 O ATOM 325 CB ARG A 20 13.989 1.913 -5.390 1.00 0.00 C ATOM 326 CG ARG A 20 13.594 0.508 -5.819 1.00 0.00 C ATOM 327 CD ARG A 20 13.495 -0.430 -4.628 1.00 0.00 C ATOM 328 NE ARG A 20 12.566 -1.530 -4.874 1.00 0.00 N ATOM 329 CZ ARG A 20 11.243 -1.419 -4.775 1.00 0.00 C ATOM 330 NH1 ARG A 20 10.690 -0.260 -4.439 1.00 0.00 N ATOM 331 NH2 ARG A 20 10.470 -2.470 -5.016 1.00 0.00 N ATOM 0 H ARG A 20 13.297 4.781 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 20 11.883 2.231 -5.108 1.00 0.00 H new ATOM 0 HB2 ARG A 20 14.445 2.428 -6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.748 1.846 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.636 0.541 -6.338 1.00 0.00 H new ATOM 0 HG3 ARG A 20 14.328 0.123 -6.527 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.482 -0.833 -4.401 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.170 0.130 -3.751 1.00 0.00 H new ATOM 0 HE ARG A 20 12.954 -2.436 -5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.279 0.552 -4.255 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.676 -0.181 -4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.889 -3.362 -5.277 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.456 -2.386 -4.940 1.00 0.00 H new ATOM 345 N LEU A 21 11.758 3.063 -2.711 1.00 0.00 N ATOM 346 CA LEU A 21 11.712 3.224 -1.263 1.00 0.00 C ATOM 347 C LEU A 21 10.271 3.290 -0.768 1.00 0.00 C ATOM 348 O LEU A 21 9.576 4.285 -0.981 1.00 0.00 O ATOM 349 CB LEU A 21 12.465 4.488 -0.845 1.00 0.00 C ATOM 350 CG LEU A 21 12.888 4.535 0.625 1.00 0.00 C ATOM 351 CD1 LEU A 21 14.321 4.055 0.784 1.00 0.00 C ATOM 352 CD2 LEU A 21 12.730 5.944 1.180 1.00 0.00 C ATOM 0 H LEU A 21 10.846 3.085 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 21 12.193 2.357 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.355 4.584 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.836 5.353 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 21 12.239 3.867 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.604 4.096 1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.403 3.029 0.426 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.986 4.696 0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.035 5.959 2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.354 6.632 0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.687 6.251 1.102 1.00 0.00 H new ATOM 364 N ALA A 22 9.828 2.226 -0.108 1.00 0.00 N ATOM 365 CA ALA A 22 8.468 2.165 0.416 1.00 0.00 C ATOM 366 C ALA A 22 8.424 1.408 1.739 1.00 0.00 C ATOM 367 O ALA A 22 7.441 0.735 2.047 1.00 0.00 O ATOM 368 CB ALA A 22 7.541 1.514 -0.598 1.00 0.00 C ATOM 0 H ALA A 22 10.390 1.395 0.077 1.00 0.00 H new ATOM 0 HA ALA A 22 8.129 3.185 0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.529 1.475 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.542 2.097 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.886 0.502 -0.810 1.00 0.00 H new ATOM 374 N ASN A 23 9.494 1.524 2.518 1.00 0.00 N ATOM 375 CA ASN A 23 9.577 0.851 3.809 1.00 0.00 C ATOM 376 C ASN A 23 10.870 1.218 4.532 1.00 0.00 C ATOM 377 O ASN A 23 10.836 1.341 5.775 1.00 0.00 O ATOM 378 CB ASN A 23 9.491 -0.667 3.623 1.00 0.00 C ATOM 379 CG ASN A 23 8.391 -1.291 4.459 1.00 0.00 C ATOM 380 OD1 ASN A 23 8.555 -1.511 5.659 1.00 0.00 O ATOM 381 ND2 ASN A 23 7.259 -1.581 3.826 1.00 0.00 N ATOM 382 OXT ASN A 23 11.903 1.378 3.850 1.00 0.00 O ATOM 0 H ASN A 23 10.316 2.078 2.278 1.00 0.00 H new ATOM 0 HA ASN A 23 8.737 1.182 4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.316 -0.892 2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.447 -1.118 3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.483 -2.003 4.336 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.166 -1.382 2.830 1.00 0.00 H new TER 389 ASN A 23