USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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+ 138:sc= 0.0205 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1 USER MOD Single : A 5 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.51) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.147 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc=-0.00187 K(o=-0.0019,f=-1.4) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.693 -9.186 -4.502 1.00 0.00 N ATOM 2 CA GLU A 1 -8.435 -7.775 -4.111 1.00 0.00 C ATOM 3 C GLU A 1 -9.200 -7.405 -2.845 1.00 0.00 C ATOM 4 O GLU A 1 -10.303 -7.898 -2.607 1.00 0.00 O ATOM 5 CB GLU A 1 -8.854 -6.864 -5.268 1.00 0.00 C ATOM 6 CG GLU A 1 -7.704 -6.471 -6.180 1.00 0.00 C ATOM 7 CD GLU A 1 -8.150 -6.222 -7.607 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.339 -5.899 -7.810 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.310 -6.354 -8.523 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.822 -9.243 -5.532 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.885 -9.777 -4.221 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.553 -9.526 -4.027 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.373 -7.650 -3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.619 -7.369 -5.858 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.310 -5.961 -4.862 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.227 -5.572 -5.790 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.952 -7.260 -6.171 1.00 0.00 H new ATOM 18 N THR A 2 -8.606 -6.535 -2.034 1.00 0.00 N ATOM 19 CA THR A 2 -9.232 -6.098 -0.792 1.00 0.00 C ATOM 20 C THR A 2 -8.672 -4.750 -0.345 1.00 0.00 C ATOM 21 O THR A 2 -7.507 -4.438 -0.596 1.00 0.00 O ATOM 22 CB THR A 2 -9.014 -7.141 0.307 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.331 -6.605 1.578 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.594 -7.659 0.368 1.00 0.00 C ATOM 0 H THR A 2 -7.692 -6.119 -2.215 1.00 0.00 H new ATOM 0 HA THR A 2 -10.301 -5.986 -0.973 1.00 0.00 H new ATOM 0 HB THR A 2 -9.675 -7.970 0.053 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.187 -7.288 2.266 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.509 -8.394 1.168 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.336 -8.126 -0.583 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.913 -6.831 0.562 1.00 0.00 H new ATOM 32 N PRO A 3 -9.497 -3.928 0.328 1.00 0.00 N ATOM 33 CA PRO A 3 -9.074 -2.608 0.810 1.00 0.00 C ATOM 34 C PRO A 3 -7.974 -2.704 1.861 1.00 0.00 C ATOM 35 O PRO A 3 -7.081 -1.860 1.919 1.00 0.00 O ATOM 36 CB PRO A 3 -10.350 -2.020 1.423 1.00 0.00 C ATOM 37 CG PRO A 3 -11.209 -3.197 1.730 1.00 0.00 C ATOM 38 CD PRO A 3 -10.899 -4.219 0.673 1.00 0.00 C ATOM 0 HA PRO A 3 -8.654 -1.999 0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.128 -1.448 2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.845 -1.341 0.729 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.996 -3.587 2.725 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.264 -2.925 1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.019 -5.236 1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.556 -4.118 -0.191 1.00 0.00 H new ATOM 46 N ALA A 4 -8.045 -3.741 2.691 1.00 0.00 N ATOM 47 CA ALA A 4 -7.058 -3.952 3.740 1.00 0.00 C ATOM 48 C ALA A 4 -5.647 -4.013 3.164 1.00 0.00 C ATOM 49 O ALA A 4 -4.677 -3.652 3.830 1.00 0.00 O ATOM 50 CB ALA A 4 -7.372 -5.225 4.510 1.00 0.00 C ATOM 0 H ALA A 4 -8.779 -4.449 2.655 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.105 -3.105 4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.626 -5.371 5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.360 -5.142 4.962 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.355 -6.076 3.829 1.00 0.00 H new ATOM 56 N GLN A 5 -5.542 -4.473 1.921 1.00 0.00 N ATOM 57 CA GLN A 5 -4.251 -4.583 1.252 1.00 0.00 C ATOM 58 C GLN A 5 -3.803 -3.231 0.708 1.00 0.00 C ATOM 59 O GLN A 5 -2.648 -2.838 0.867 1.00 0.00 O ATOM 60 CB GLN A 5 -4.328 -5.603 0.115 1.00 0.00 C ATOM 61 CG GLN A 5 -4.406 -7.043 0.594 1.00 0.00 C ATOM 62 CD GLN A 5 -3.163 -7.475 1.347 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.043 -7.124 0.972 1.00 0.00 O ATOM 64 NE2 GLN A 5 -3.353 -8.241 2.414 1.00 0.00 N ATOM 0 H GLN A 5 -6.336 -4.776 1.357 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.518 -4.920 1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.202 -5.385 -0.499 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.453 -5.488 -0.525 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.277 -7.161 1.239 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.554 -7.700 -0.263 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.298 -8.508 2.689 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.554 -8.563 2.960 1.00 0.00 H new ATOM 73 N ARG A 6 -4.726 -2.521 0.063 1.00 0.00 N ATOM 74 CA ARG A 6 -4.427 -1.217 -0.505 1.00 0.00 C ATOM 75 C ARG A 6 -3.990 -0.242 0.582 1.00 0.00 C ATOM 76 O ARG A 6 -2.991 0.462 0.436 1.00 0.00 O ATOM 77 CB ARG A 6 -5.650 -0.666 -1.240 1.00 0.00 C ATOM 78 CG ARG A 6 -5.313 0.019 -2.554 1.00 0.00 C ATOM 79 CD ARG A 6 -4.806 1.435 -2.330 1.00 0.00 C ATOM 80 NE ARG A 6 -3.804 1.820 -3.322 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.551 3.079 -3.675 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.219 4.082 -3.118 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.623 3.337 -4.587 1.00 0.00 N ATOM 0 H ARG A 6 -5.688 -2.831 -0.077 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.608 -1.334 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.345 -1.483 -1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.164 0.043 -0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.557 -0.560 -3.084 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.198 0.045 -3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.644 2.131 -2.372 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.376 1.513 -1.331 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.266 1.079 -3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.932 3.891 -2.414 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.019 5.043 -3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.104 2.572 -5.017 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.428 4.301 -4.858 1.00 0.00 H new ATOM 97 N GLN A 7 -4.747 -0.210 1.671 1.00 0.00 N ATOM 98 CA GLN A 7 -4.443 0.675 2.789 1.00 0.00 C ATOM 99 C GLN A 7 -3.128 0.281 3.455 1.00 0.00 C ATOM 100 O GLN A 7 -2.481 1.103 4.106 1.00 0.00 O ATOM 101 CB GLN A 7 -5.578 0.644 3.814 1.00 0.00 C ATOM 102 CG GLN A 7 -5.922 -0.756 4.297 1.00 0.00 C ATOM 103 CD GLN A 7 -5.843 -0.891 5.805 1.00 0.00 C ATOM 104 OE1 GLN A 7 -4.765 -0.798 6.392 1.00 0.00 O ATOM 105 NE2 GLN A 7 -6.988 -1.111 6.441 1.00 0.00 N ATOM 0 H GLN A 7 -5.577 -0.787 1.804 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.342 1.688 2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.299 1.257 4.671 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.467 1.096 3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.928 -1.013 3.966 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.242 -1.472 3.836 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.859 -1.181 5.914 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.997 -1.210 7.456 1.00 0.00 H new ATOM 114 N ALA A 8 -2.738 -0.980 3.292 1.00 0.00 N ATOM 115 CA ALA A 8 -1.506 -1.477 3.878 1.00 0.00 C ATOM 116 C ALA A 8 -0.292 -0.804 3.250 1.00 0.00 C ATOM 117 O ALA A 8 0.554 -0.247 3.949 1.00 0.00 O ATOM 118 CB ALA A 8 -1.418 -2.987 3.717 1.00 0.00 C ATOM 0 H ALA A 8 -3.261 -1.674 2.758 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.513 -1.236 4.941 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.490 -3.347 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.265 -3.456 4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.436 -3.242 2.657 1.00 0.00 H new ATOM 124 N ARG A 9 -0.213 -0.863 1.925 1.00 0.00 N ATOM 125 CA ARG A 9 0.896 -0.261 1.202 1.00 0.00 C ATOM 126 C ARG A 9 0.892 1.256 1.362 1.00 0.00 C ATOM 127 O ARG A 9 1.945 1.877 1.500 1.00 0.00 O ATOM 128 CB ARG A 9 0.842 -0.637 -0.282 1.00 0.00 C ATOM 129 CG ARG A 9 -0.469 -0.278 -0.963 1.00 0.00 C ATOM 130 CD ARG A 9 -0.303 -0.185 -2.472 1.00 0.00 C ATOM 131 NE ARG A 9 -0.013 -1.485 -3.073 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.949 -2.361 -3.437 1.00 0.00 C ATOM 133 NH1 ARG A 9 -2.234 -2.086 -3.258 1.00 0.00 N ATOM 134 NH2 ARG A 9 -0.595 -3.518 -3.981 1.00 0.00 N ATOM 0 H ARG A 9 -0.905 -1.322 1.332 1.00 0.00 H new ATOM 0 HA ARG A 9 1.822 -0.649 1.626 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.659 -0.138 -0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.009 -1.710 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.222 -1.028 -0.724 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.833 0.674 -0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.213 0.223 -2.912 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.503 0.510 -2.706 1.00 0.00 H new ATOM 0 HE ARG A 9 0.964 -1.737 -3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.512 -1.199 -2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.944 -2.762 -3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.392 -3.736 -4.120 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.310 -4.190 -4.260 1.00 0.00 H new ATOM 148 N LEU A 10 -0.299 1.845 1.343 1.00 0.00 N ATOM 149 CA LEU A 10 -0.441 3.286 1.487 1.00 0.00 C ATOM 150 C LEU A 10 0.064 3.755 2.849 1.00 0.00 C ATOM 151 O LEU A 10 0.453 4.912 3.012 1.00 0.00 O ATOM 152 CB LEU A 10 -1.904 3.696 1.302 1.00 0.00 C ATOM 153 CG LEU A 10 -2.313 3.997 -0.140 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.812 4.240 -0.229 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.545 5.198 -0.671 1.00 0.00 C ATOM 0 H LEU A 10 -1.180 1.344 1.229 1.00 0.00 H new ATOM 0 HA LEU A 10 0.164 3.762 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.540 2.898 1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.098 4.579 1.911 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.068 3.132 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.085 4.453 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.345 3.353 0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.081 5.089 0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.848 5.398 -1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.760 6.070 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.476 4.988 -0.643 1.00 0.00 H new ATOM 167 N LEU A 11 0.053 2.851 3.824 1.00 0.00 N ATOM 168 CA LEU A 11 0.509 3.172 5.170 1.00 0.00 C ATOM 169 C LEU A 11 1.810 2.444 5.489 1.00 0.00 C ATOM 170 O LEU A 11 2.060 2.073 6.636 1.00 0.00 O ATOM 171 CB LEU A 11 -0.563 2.800 6.196 1.00 0.00 C ATOM 172 CG LEU A 11 -0.302 3.304 7.617 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.737 4.753 7.760 1.00 0.00 C ATOM 174 CD2 LEU A 11 -1.010 2.424 8.635 1.00 0.00 C ATOM 0 H LEU A 11 -0.267 1.890 3.706 1.00 0.00 H new ATOM 0 HA LEU A 11 0.692 4.245 5.220 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.521 3.194 5.857 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.657 1.714 6.223 1.00 0.00 H new ATOM 0 HG LEU A 11 0.770 3.251 7.809 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.543 5.092 8.777 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.178 5.372 7.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.803 4.836 7.547 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.812 2.798 9.639 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.083 2.441 8.446 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.642 1.401 8.550 1.00 0.00 H new ATOM 185 N ARG A 12 2.634 2.245 4.467 1.00 0.00 N ATOM 186 CA ARG A 12 3.908 1.566 4.632 1.00 0.00 C ATOM 187 C ARG A 12 4.765 1.710 3.384 1.00 0.00 C ATOM 188 O ARG A 12 5.507 0.803 3.007 1.00 0.00 O ATOM 189 CB ARG A 12 3.684 0.092 4.949 1.00 0.00 C ATOM 190 CG ARG A 12 3.996 -0.280 6.390 1.00 0.00 C ATOM 191 CD ARG A 12 3.729 -1.752 6.656 1.00 0.00 C ATOM 192 NE ARG A 12 2.356 -1.991 7.091 1.00 0.00 N ATOM 193 CZ ARG A 12 1.947 -3.119 7.670 1.00 0.00 C ATOM 194 NH1 ARG A 12 2.802 -4.110 7.883 1.00 0.00 N ATOM 195 NH2 ARG A 12 0.680 -3.254 8.036 1.00 0.00 N ATOM 0 H ARG A 12 2.439 2.547 3.512 1.00 0.00 H new ATOM 0 HA ARG A 12 4.436 2.031 5.465 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.646 -0.163 4.734 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.304 -0.511 4.285 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.040 -0.054 6.607 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.391 0.328 7.063 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.927 -2.325 5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.419 -2.113 7.419 1.00 0.00 H new ATOM 0 HE ARG A 12 1.670 -1.251 6.943 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.778 -4.011 7.603 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.484 -4.972 8.327 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.019 -2.494 7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.366 -4.117 8.479 1.00 0.00 H new ATOM 209 N MET A 13 4.652 2.864 2.756 1.00 0.00 N ATOM 210 CA MET A 13 5.409 3.161 1.545 1.00 0.00 C ATOM 211 C MET A 13 6.186 4.466 1.694 1.00 0.00 C ATOM 212 O MET A 13 6.446 5.161 0.713 1.00 0.00 O ATOM 213 CB MET A 13 4.471 3.249 0.339 1.00 0.00 C ATOM 214 CG MET A 13 5.196 3.241 -0.998 1.00 0.00 C ATOM 215 SD MET A 13 5.225 1.608 -1.762 1.00 0.00 S ATOM 216 CE MET A 13 6.984 1.378 -2.002 1.00 0.00 C ATOM 0 H MET A 13 4.040 3.620 3.063 1.00 0.00 H new ATOM 0 HA MET A 13 6.121 2.351 1.385 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.774 2.412 0.370 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.878 4.160 0.416 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.712 3.946 -1.674 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.219 3.589 -0.854 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.164 0.409 -2.468 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.370 2.168 -2.647 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.491 1.417 -1.038 1.00 0.00 H new ATOM 226 N SER A 14 6.554 4.792 2.930 1.00 0.00 N ATOM 227 CA SER A 14 7.304 6.012 3.207 1.00 0.00 C ATOM 228 C SER A 14 8.216 5.824 4.412 1.00 0.00 C ATOM 229 O SER A 14 8.309 6.693 5.280 1.00 0.00 O ATOM 230 CB SER A 14 6.346 7.181 3.448 1.00 0.00 C ATOM 231 OG SER A 14 5.173 7.052 2.663 1.00 0.00 O ATOM 0 H SER A 14 6.345 4.229 3.754 1.00 0.00 H new ATOM 0 HA SER A 14 7.923 6.236 2.339 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.078 7.223 4.504 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.846 8.120 3.209 1.00 0.00 H new ATOM 0 HG SER A 14 4.578 7.811 2.837 1.00 0.00 H new ATOM 237 N ALA A 15 8.888 4.680 4.458 1.00 0.00 N ATOM 238 CA ALA A 15 9.796 4.367 5.554 1.00 0.00 C ATOM 239 C ALA A 15 11.216 4.115 5.048 1.00 0.00 C ATOM 240 O ALA A 15 12.183 4.255 5.796 1.00 0.00 O ATOM 241 CB ALA A 15 9.290 3.158 6.327 1.00 0.00 C ATOM 0 H ALA A 15 8.821 3.952 3.747 1.00 0.00 H new ATOM 0 HA ALA A 15 9.827 5.229 6.220 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.977 2.934 7.143 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.302 3.373 6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.228 2.299 5.659 1.00 0.00 H new ATOM 247 N TYR A 16 11.336 3.743 3.776 1.00 0.00 N ATOM 248 CA TYR A 16 12.637 3.473 3.179 1.00 0.00 C ATOM 249 C TYR A 16 13.330 2.315 3.891 1.00 0.00 C ATOM 250 O TYR A 16 14.445 2.458 4.396 1.00 0.00 O ATOM 251 CB TYR A 16 13.512 4.727 3.230 1.00 0.00 C ATOM 252 CG TYR A 16 14.899 4.527 2.663 1.00 0.00 C ATOM 253 CD1 TYR A 16 15.092 4.326 1.302 1.00 0.00 C ATOM 254 CD2 TYR A 16 16.016 4.535 3.489 1.00 0.00 C ATOM 255 CE1 TYR A 16 16.357 4.141 0.779 1.00 0.00 C ATOM 256 CE2 TYR A 16 17.285 4.351 2.974 1.00 0.00 C ATOM 257 CZ TYR A 16 17.451 4.155 1.620 1.00 0.00 C ATOM 258 OH TYR A 16 18.713 3.972 1.104 1.00 0.00 O ATOM 0 H TYR A 16 10.547 3.622 3.141 1.00 0.00 H new ATOM 0 HA TYR A 16 12.485 3.191 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 16 13.017 5.527 2.680 1.00 0.00 H new ATOM 0 HB3 TYR A 16 13.597 5.057 4.265 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.238 4.314 0.641 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.891 4.687 4.551 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.489 3.986 -0.282 1.00 0.00 H new ATOM 0 HE2 TYR A 16 18.143 4.361 3.630 1.00 0.00 H new ATOM 0 HH TYR A 16 19.372 4.011 1.829 1.00 0.00 H new ATOM 268 N ALA A 17 12.662 1.167 3.928 1.00 0.00 N ATOM 269 CA ALA A 17 13.209 -0.018 4.577 1.00 0.00 C ATOM 270 C ALA A 17 13.004 -1.258 3.715 1.00 0.00 C ATOM 271 O ALA A 17 12.510 -1.169 2.591 1.00 0.00 O ATOM 272 CB ALA A 17 12.573 -0.212 5.945 1.00 0.00 C ATOM 0 H ALA A 17 11.739 1.032 3.515 1.00 0.00 H new ATOM 0 HA ALA A 17 14.281 0.130 4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.991 -1.101 6.418 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.776 0.660 6.567 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.496 -0.334 5.831 1.00 0.00 H new ATOM 278 N ALA A 18 13.385 -2.414 4.247 1.00 0.00 N ATOM 279 CA ALA A 18 13.242 -3.672 3.526 1.00 0.00 C ATOM 280 C ALA A 18 13.346 -4.864 4.471 1.00 0.00 C ATOM 281 O ALA A 18 14.194 -4.888 5.363 1.00 0.00 O ATOM 282 CB ALA A 18 14.292 -3.773 2.429 1.00 0.00 C ATOM 0 H ALA A 18 13.796 -2.505 5.176 1.00 0.00 H new ATOM 0 HA ALA A 18 12.252 -3.690 3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.174 -4.718 1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.168 -2.946 1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.287 -3.728 2.872 1.00 0.00 H new ATOM 288 N LYS A 19 12.478 -5.850 4.269 1.00 0.00 N ATOM 289 CA LYS A 19 12.473 -7.046 5.104 1.00 0.00 C ATOM 290 C LYS A 19 13.747 -7.858 4.898 1.00 0.00 C ATOM 291 O LYS A 19 14.333 -7.848 3.815 1.00 0.00 O ATOM 292 CB LYS A 19 11.248 -7.907 4.790 1.00 0.00 C ATOM 293 CG LYS A 19 9.930 -7.245 5.154 1.00 0.00 C ATOM 294 CD LYS A 19 9.272 -6.606 3.941 1.00 0.00 C ATOM 295 CE LYS A 19 7.780 -6.410 4.156 1.00 0.00 C ATOM 296 NZ LYS A 19 7.469 -5.060 4.701 1.00 0.00 N ATOM 0 H LYS A 19 11.770 -5.845 3.535 1.00 0.00 H new ATOM 0 HA LYS A 19 12.429 -6.731 6.147 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.244 -8.144 3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.331 -8.852 5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.257 -7.986 5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.102 -6.486 5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.741 -5.644 3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.435 -7.233 3.064 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.256 -6.549 3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.409 -7.172 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.442 -4.967 4.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.948 -4.936 5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.800 -4.332 4.036 1.00 0.00 H new ATOM 310 N ARG A 20 14.171 -8.562 5.942 1.00 0.00 N ATOM 311 CA ARG A 20 15.375 -9.381 5.875 1.00 0.00 C ATOM 312 C ARG A 20 15.050 -10.850 6.121 1.00 0.00 C ATOM 313 O ARG A 20 13.968 -11.184 6.604 1.00 0.00 O ATOM 314 CB ARG A 20 16.404 -8.896 6.899 1.00 0.00 C ATOM 315 CG ARG A 20 17.844 -9.048 6.434 1.00 0.00 C ATOM 316 CD ARG A 20 18.619 -7.748 6.575 1.00 0.00 C ATOM 317 NE ARG A 20 20.043 -7.927 6.306 1.00 0.00 N ATOM 318 CZ ARG A 20 20.972 -7.018 6.595 1.00 0.00 C ATOM 319 NH1 ARG A 20 20.632 -5.867 7.161 1.00 0.00 N ATOM 320 NH2 ARG A 20 22.246 -7.261 6.317 1.00 0.00 N ATOM 0 H ARG A 20 13.698 -8.582 6.845 1.00 0.00 H new ATOM 0 HA ARG A 20 15.794 -9.284 4.874 1.00 0.00 H new ATOM 0 HB2 ARG A 20 16.213 -7.847 7.125 1.00 0.00 H new ATOM 0 HB3 ARG A 20 16.270 -9.451 7.827 1.00 0.00 H new ATOM 0 HG2 ARG A 20 18.334 -9.829 7.015 1.00 0.00 H new ATOM 0 HG3 ARG A 20 17.858 -9.369 5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 20 18.211 -7.007 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 20 18.487 -7.355 7.583 1.00 0.00 H new ATOM 0 HE ARG A 20 20.344 -8.799 5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 20 19.654 -5.674 7.377 1.00 0.00 H new ATOM 0 HH12 ARG A 20 21.349 -5.175 7.380 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.514 -8.144 5.882 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.958 -6.565 6.538 1.00 0.00 H new ATOM 334 N GLN A 21 15.993 -11.725 5.786 1.00 0.00 N ATOM 335 CA GLN A 21 15.805 -13.159 5.970 1.00 0.00 C ATOM 336 C GLN A 21 15.602 -13.496 7.443 1.00 0.00 C ATOM 337 O GLN A 21 14.541 -13.979 7.839 1.00 0.00 O ATOM 338 CB GLN A 21 17.010 -13.927 5.422 1.00 0.00 C ATOM 339 CG GLN A 21 16.710 -15.383 5.106 1.00 0.00 C ATOM 340 CD GLN A 21 15.962 -15.554 3.798 1.00 0.00 C ATOM 341 OE1 GLN A 21 15.539 -14.577 3.180 1.00 0.00 O ATOM 342 NE2 GLN A 21 15.793 -16.800 3.371 1.00 0.00 N ATOM 0 H GLN A 21 16.895 -11.466 5.386 1.00 0.00 H new ATOM 0 HA GLN A 21 14.912 -13.456 5.420 1.00 0.00 H new ATOM 0 HB2 GLN A 21 17.365 -13.433 4.517 1.00 0.00 H new ATOM 0 HB3 GLN A 21 17.821 -13.881 6.149 1.00 0.00 H new ATOM 0 HG2 GLN A 21 17.645 -15.941 5.061 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.121 -15.813 5.916 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.161 -17.580 3.916 1.00 0.00 H new ATOM 0 HE22 GLN A 21 15.296 -16.977 2.498 1.00 0.00 H new ATOM 351 N ALA A 22 16.625 -13.236 8.252 1.00 0.00 N ATOM 352 CA ALA A 22 16.558 -13.511 9.681 1.00 0.00 C ATOM 353 C ALA A 22 16.093 -12.282 10.456 1.00 0.00 C ATOM 354 O ALA A 22 16.349 -11.149 10.051 1.00 0.00 O ATOM 355 CB ALA A 22 17.912 -13.979 10.193 1.00 0.00 C ATOM 0 H ALA A 22 17.510 -12.835 7.941 1.00 0.00 H new ATOM 0 HA ALA A 22 15.828 -14.305 9.839 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.847 -14.181 11.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.204 -14.889 9.669 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.656 -13.203 10.015 1.00 0.00 H new ATOM 361 N SER A 23 15.409 -12.516 11.571 1.00 0.00 N ATOM 362 CA SER A 23 14.909 -11.428 12.403 1.00 0.00 C ATOM 363 C SER A 23 15.977 -10.957 13.384 1.00 0.00 C ATOM 364 O SER A 23 16.796 -11.797 13.814 1.00 0.00 O ATOM 365 CB SER A 23 13.660 -11.873 13.165 1.00 0.00 C ATOM 366 OG SER A 23 13.975 -12.872 14.121 1.00 0.00 O ATOM 367 OXT SER A 23 15.987 -9.753 13.714 1.00 0.00 O ATOM 0 H SER A 23 15.188 -13.449 11.919 1.00 0.00 H new ATOM 0 HA SER A 23 14.650 -10.595 11.750 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.210 -11.015 13.665 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.920 -12.257 12.463 1.00 0.00 H new ATOM 0 HG SER A 23 13.160 -13.139 14.596 1.00 0.00 H new TER 373 SER A 23