USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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 Set 1.1: A 21 GLN : amide:sc= -0.103 K(o=0.53,f=-11!) USER MOD Set 1.2: A 23 SER OG : rot 21:sc= 0.638 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 5 GLN : amide:sc= -0.0151 X(o=-0.015,f=-0.015) USER MOD Single : A 7 GLN : amide:sc= -0.266 X(o=-0.27,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 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 ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.326 -8.663 -4.236 1.00 0.00 N ATOM 2 CA GLU A 1 -8.046 -7.219 -4.026 1.00 0.00 C ATOM 3 C GLU A 1 -8.949 -6.633 -2.944 1.00 0.00 C ATOM 4 O GLU A 1 -10.064 -6.192 -3.225 1.00 0.00 O ATOM 5 CB GLU A 1 -8.262 -6.482 -5.350 1.00 0.00 C ATOM 6 CG GLU A 1 -7.381 -5.255 -5.514 1.00 0.00 C ATOM 7 CD GLU A 1 -8.096 -3.970 -5.141 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.150 -3.681 -5.745 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.601 -3.254 -4.246 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.698 -9.034 -4.977 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.160 -9.181 -3.350 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.316 -8.786 -4.529 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.015 -7.100 -3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.071 -7.169 -6.174 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.307 -6.181 -5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.492 -5.365 -4.893 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.042 -5.191 -6.548 1.00 0.00 H new ATOM 18 N THR A 2 -8.460 -6.632 -1.708 1.00 0.00 N ATOM 19 CA THR A 2 -9.223 -6.100 -0.585 1.00 0.00 C ATOM 20 C THR A 2 -8.723 -4.712 -0.197 1.00 0.00 C ATOM 21 O THR A 2 -7.564 -4.372 -0.437 1.00 0.00 O ATOM 22 CB THR A 2 -9.128 -7.039 0.622 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.937 -6.799 1.352 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.148 -8.505 0.250 1.00 0.00 C ATOM 0 H THR A 2 -7.539 -6.993 -1.459 1.00 0.00 H new ATOM 0 HA THR A 2 -10.265 -6.023 -0.895 1.00 0.00 H new ATOM 0 HB THR A 2 -10.012 -6.823 1.222 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.896 -7.407 2.119 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.077 -9.111 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.078 -8.736 -0.270 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.303 -8.726 -0.402 1.00 0.00 H new ATOM 32 N PRO A 3 -9.588 -3.892 0.421 1.00 0.00 N ATOM 33 CA PRO A 3 -9.221 -2.541 0.850 1.00 0.00 C ATOM 34 C PRO A 3 -8.109 -2.560 1.893 1.00 0.00 C ATOM 35 O PRO A 3 -7.365 -1.591 2.041 1.00 0.00 O ATOM 36 CB PRO A 3 -10.514 -1.982 1.453 1.00 0.00 C ATOM 37 CG PRO A 3 -11.336 -3.180 1.785 1.00 0.00 C ATOM 38 CD PRO A 3 -10.985 -4.218 0.757 1.00 0.00 C ATOM 0 HA PRO A 3 -8.837 -1.941 0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.309 -1.386 2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.031 -1.333 0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.117 -3.537 2.791 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.400 -2.944 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.079 -5.228 1.155 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.635 -4.157 -0.116 1.00 0.00 H new ATOM 46 N ALA A 4 -8.003 -3.672 2.615 1.00 0.00 N ATOM 47 CA ALA A 4 -6.985 -3.822 3.641 1.00 0.00 C ATOM 48 C ALA A 4 -5.589 -3.832 3.030 1.00 0.00 C ATOM 49 O ALA A 4 -4.668 -3.198 3.546 1.00 0.00 O ATOM 50 CB ALA A 4 -7.223 -5.095 4.440 1.00 0.00 C ATOM 0 H ALA A 4 -8.613 -4.482 2.505 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.053 -2.967 4.314 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.453 -5.194 5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.203 -5.048 4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.184 -5.956 3.773 1.00 0.00 H new ATOM 56 N GLN A 5 -5.439 -4.558 1.926 1.00 0.00 N ATOM 57 CA GLN A 5 -4.155 -4.652 1.241 1.00 0.00 C ATOM 58 C GLN A 5 -3.726 -3.292 0.701 1.00 0.00 C ATOM 59 O GLN A 5 -2.585 -2.870 0.888 1.00 0.00 O ATOM 60 CB GLN A 5 -4.236 -5.664 0.098 1.00 0.00 C ATOM 61 CG GLN A 5 -4.762 -7.025 0.527 1.00 0.00 C ATOM 62 CD GLN A 5 -3.848 -7.715 1.519 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.727 -8.100 1.184 1.00 0.00 O ATOM 64 NE2 GLN A 5 -4.322 -7.878 2.748 1.00 0.00 N ATOM 0 H GLN A 5 -6.191 -5.089 1.487 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.410 -4.988 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.881 -5.265 -0.685 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.245 -5.788 -0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.750 -6.905 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.882 -7.658 -0.352 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.257 -7.544 2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.752 -8.338 3.458 1.00 0.00 H new ATOM 73 N ARG A 6 -4.649 -2.610 0.032 1.00 0.00 N ATOM 74 CA ARG A 6 -4.370 -1.300 -0.536 1.00 0.00 C ATOM 75 C ARG A 6 -3.964 -0.313 0.552 1.00 0.00 C ATOM 76 O ARG A 6 -3.013 0.451 0.392 1.00 0.00 O ATOM 77 CB ARG A 6 -5.595 -0.775 -1.285 1.00 0.00 C ATOM 78 CG ARG A 6 -5.250 0.117 -2.466 1.00 0.00 C ATOM 79 CD ARG A 6 -4.771 1.485 -2.009 1.00 0.00 C ATOM 80 NE ARG A 6 -5.253 2.554 -2.881 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.705 2.858 -4.055 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.657 2.177 -4.502 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.207 3.844 -4.785 1.00 0.00 N ATOM 0 H ARG A 6 -5.599 -2.945 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.541 -1.403 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.184 -1.621 -1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.224 -0.217 -0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.476 -0.358 -3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.126 0.232 -3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.113 1.667 -0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.681 1.499 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.057 3.100 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.268 1.416 -3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.241 2.414 -5.403 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.013 4.370 -4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.787 4.077 -5.685 1.00 0.00 H new ATOM 97 N GLN A 7 -4.698 -0.335 1.660 1.00 0.00 N ATOM 98 CA GLN A 7 -4.421 0.557 2.779 1.00 0.00 C ATOM 99 C GLN A 7 -3.058 0.254 3.394 1.00 0.00 C ATOM 100 O GLN A 7 -2.333 1.163 3.799 1.00 0.00 O ATOM 101 CB GLN A 7 -5.516 0.431 3.841 1.00 0.00 C ATOM 102 CG GLN A 7 -6.175 1.754 4.195 1.00 0.00 C ATOM 103 CD GLN A 7 -7.403 2.036 3.352 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.495 2.254 3.877 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.230 2.035 2.035 1.00 0.00 N ATOM 0 H GLN A 7 -5.490 -0.961 1.806 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.407 1.580 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.279 -0.261 3.484 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.087 -0.005 4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.456 1.746 5.248 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.455 2.561 4.063 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.307 1.849 1.642 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.020 2.220 1.417 1.00 0.00 H new ATOM 114 N ALA A 8 -2.715 -1.029 3.462 1.00 0.00 N ATOM 115 CA ALA A 8 -1.445 -1.452 4.028 1.00 0.00 C ATOM 116 C ALA A 8 -0.274 -0.831 3.274 1.00 0.00 C ATOM 117 O ALA A 8 0.715 -0.412 3.877 1.00 0.00 O ATOM 118 CB ALA A 8 -1.339 -2.969 4.014 1.00 0.00 C ATOM 0 H ALA A 8 -3.303 -1.793 3.130 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.403 -1.106 5.061 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.383 -3.271 4.441 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.150 -3.396 4.603 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.408 -3.329 2.988 1.00 0.00 H new ATOM 124 N ARG A 9 -0.394 -0.778 1.953 1.00 0.00 N ATOM 125 CA ARG A 9 0.650 -0.211 1.113 1.00 0.00 C ATOM 126 C ARG A 9 0.837 1.272 1.407 1.00 0.00 C ATOM 127 O ARG A 9 1.956 1.739 1.622 1.00 0.00 O ATOM 128 CB ARG A 9 0.313 -0.413 -0.365 1.00 0.00 C ATOM 129 CG ARG A 9 0.021 -1.859 -0.730 1.00 0.00 C ATOM 130 CD ARG A 9 -0.748 -1.962 -2.037 1.00 0.00 C ATOM 131 NE ARG A 9 0.084 -2.474 -3.123 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.218 -2.345 -4.413 1.00 0.00 C ATOM 133 NH1 ARG A 9 -1.329 -1.721 -4.783 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.595 -2.842 -5.336 1.00 0.00 N ATOM 0 H ARG A 9 -1.206 -1.122 1.441 1.00 0.00 H new ATOM 0 HA ARG A 9 1.583 -0.728 1.337 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.553 0.199 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.145 -0.055 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.958 -2.410 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.554 -2.328 0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.609 -2.617 -1.900 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.134 -0.980 -2.309 1.00 0.00 H new ATOM 0 HE ARG A 9 0.947 -2.959 -2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.957 -1.337 -4.077 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.555 -1.625 -5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.450 -3.322 -5.057 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.365 -2.744 -6.325 1.00 0.00 H new ATOM 148 N LEU A 10 -0.269 2.009 1.415 1.00 0.00 N ATOM 149 CA LEU A 10 -0.237 3.440 1.681 1.00 0.00 C ATOM 150 C LEU A 10 0.421 3.736 3.026 1.00 0.00 C ATOM 151 O LEU A 10 0.940 4.831 3.248 1.00 0.00 O ATOM 152 CB LEU A 10 -1.655 4.015 1.653 1.00 0.00 C ATOM 153 CG LEU A 10 -2.033 4.731 0.354 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.173 4.007 -0.347 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.408 6.180 0.628 1.00 0.00 C ATOM 0 H LEU A 10 -1.202 1.635 1.239 1.00 0.00 H new ATOM 0 HA LEU A 10 0.357 3.915 0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.364 3.205 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.765 4.714 2.482 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.165 4.721 -0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.426 4.532 -1.268 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.866 2.988 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.045 3.981 0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.673 6.671 -0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.259 6.213 1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.561 6.696 1.081 1.00 0.00 H new ATOM 167 N LEU A 11 0.395 2.754 3.921 1.00 0.00 N ATOM 168 CA LEU A 11 0.987 2.910 5.245 1.00 0.00 C ATOM 169 C LEU A 11 2.322 2.177 5.331 1.00 0.00 C ATOM 170 O LEU A 11 2.730 1.738 6.407 1.00 0.00 O ATOM 171 CB LEU A 11 0.028 2.389 6.319 1.00 0.00 C ATOM 172 CG LEU A 11 -0.435 3.434 7.335 1.00 0.00 C ATOM 173 CD1 LEU A 11 -1.707 2.978 8.032 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.663 3.720 8.348 1.00 0.00 C ATOM 0 H LEU A 11 -0.030 1.842 3.754 1.00 0.00 H new ATOM 0 HA LEU A 11 1.167 3.971 5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.849 1.968 5.828 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.515 1.574 6.855 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.654 4.358 6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.020 3.735 8.751 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.495 2.832 7.293 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.520 2.039 8.553 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.314 4.466 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.918 2.802 8.878 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.545 4.097 7.831 1.00 0.00 H new ATOM 185 N ARG A 12 2.997 2.050 4.194 1.00 0.00 N ATOM 186 CA ARG A 12 4.285 1.375 4.140 1.00 0.00 C ATOM 187 C ARG A 12 4.910 1.508 2.759 1.00 0.00 C ATOM 188 O ARG A 12 5.558 0.590 2.258 1.00 0.00 O ATOM 189 CB ARG A 12 4.123 -0.098 4.503 1.00 0.00 C ATOM 190 CG ARG A 12 4.692 -0.457 5.865 1.00 0.00 C ATOM 191 CD ARG A 12 6.202 -0.629 5.810 1.00 0.00 C ATOM 192 NE ARG A 12 6.843 -0.227 7.059 1.00 0.00 N ATOM 193 CZ ARG A 12 8.138 0.062 7.169 1.00 0.00 C ATOM 194 NH1 ARG A 12 8.932 -0.006 6.106 1.00 0.00 N ATOM 195 NH2 ARG A 12 8.641 0.420 8.342 1.00 0.00 N ATOM 0 H ARG A 12 2.671 2.407 3.296 1.00 0.00 H new ATOM 0 HA ARG A 12 4.949 1.849 4.863 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.064 -0.354 4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.612 -0.707 3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.439 0.323 6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.232 -1.379 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.441 -1.671 5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.605 -0.037 4.988 1.00 0.00 H new ATOM 0 HE ARG A 12 6.264 -0.164 7.897 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.550 -0.280 5.201 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.923 0.216 6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.036 0.474 9.161 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.633 0.641 8.425 1.00 0.00 H new ATOM 209 N MET A 13 4.704 2.663 2.159 1.00 0.00 N ATOM 210 CA MET A 13 5.237 2.950 0.832 1.00 0.00 C ATOM 211 C MET A 13 5.006 4.410 0.456 1.00 0.00 C ATOM 212 O MET A 13 4.721 4.727 -0.699 1.00 0.00 O ATOM 213 CB MET A 13 4.592 2.033 -0.209 1.00 0.00 C ATOM 214 CG MET A 13 5.559 1.548 -1.276 1.00 0.00 C ATOM 215 SD MET A 13 4.771 0.470 -2.489 1.00 0.00 S ATOM 216 CE MET A 13 5.412 -1.126 -1.989 1.00 0.00 C ATOM 0 H MET A 13 4.167 3.427 2.569 1.00 0.00 H new ATOM 0 HA MET A 13 6.311 2.766 0.852 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.160 1.170 0.297 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.771 2.564 -0.690 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.992 2.408 -1.787 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.381 1.013 -0.800 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.015 -1.900 -2.646 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.500 -1.118 -2.055 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.112 -1.333 -0.962 1.00 0.00 H new ATOM 226 N SER A 14 5.133 5.295 1.439 1.00 0.00 N ATOM 227 CA SER A 14 4.939 6.722 1.212 1.00 0.00 C ATOM 228 C SER A 14 5.630 7.543 2.297 1.00 0.00 C ATOM 229 O SER A 14 5.046 8.471 2.858 1.00 0.00 O ATOM 230 CB SER A 14 3.446 7.057 1.173 1.00 0.00 C ATOM 231 OG SER A 14 3.201 8.208 0.384 1.00 0.00 O ATOM 0 H SER A 14 5.369 5.049 2.400 1.00 0.00 H new ATOM 0 HA SER A 14 5.384 6.976 0.250 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.891 6.211 0.769 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.081 7.223 2.187 1.00 0.00 H new ATOM 0 HG SER A 14 2.240 8.399 0.374 1.00 0.00 H new ATOM 237 N ALA A 15 6.878 7.194 2.588 1.00 0.00 N ATOM 238 CA ALA A 15 7.651 7.897 3.604 1.00 0.00 C ATOM 239 C ALA A 15 8.997 8.355 3.055 1.00 0.00 C ATOM 240 O ALA A 15 9.433 9.477 3.307 1.00 0.00 O ATOM 241 CB ALA A 15 7.851 7.007 4.822 1.00 0.00 C ATOM 0 H ALA A 15 7.376 6.428 2.134 1.00 0.00 H new ATOM 0 HA ALA A 15 7.091 8.784 3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.430 7.544 5.574 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.881 6.735 5.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.386 6.104 4.529 1.00 0.00 H new ATOM 247 N TYR A 16 9.650 7.477 2.302 1.00 0.00 N ATOM 248 CA TYR A 16 10.947 7.790 1.715 1.00 0.00 C ATOM 249 C TYR A 16 10.825 8.915 0.693 1.00 0.00 C ATOM 250 O TYR A 16 9.727 9.235 0.235 1.00 0.00 O ATOM 251 CB TYR A 16 11.545 6.543 1.056 1.00 0.00 C ATOM 252 CG TYR A 16 12.715 5.959 1.815 1.00 0.00 C ATOM 253 CD1 TYR A 16 13.857 6.711 2.055 1.00 0.00 C ATOM 254 CD2 TYR A 16 12.675 4.654 2.292 1.00 0.00 C ATOM 255 CE1 TYR A 16 14.929 6.180 2.749 1.00 0.00 C ATOM 256 CE2 TYR A 16 13.743 4.117 2.987 1.00 0.00 C ATOM 257 CZ TYR A 16 14.866 4.883 3.213 1.00 0.00 C ATOM 258 OH TYR A 16 15.930 4.352 3.904 1.00 0.00 O ATOM 0 H TYR A 16 9.302 6.543 2.084 1.00 0.00 H new ATOM 0 HA TYR A 16 11.610 8.123 2.513 1.00 0.00 H new ATOM 0 HB2 TYR A 16 10.768 5.784 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.868 6.795 0.046 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.909 7.727 1.694 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.797 4.050 2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 16 15.811 6.778 2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 16 13.697 3.101 3.351 1.00 0.00 H new ATOM 0 HH TYR A 16 15.725 3.429 4.162 1.00 0.00 H new ATOM 268 N ALA A 17 11.958 9.514 0.340 1.00 0.00 N ATOM 269 CA ALA A 17 11.979 10.605 -0.627 1.00 0.00 C ATOM 270 C ALA A 17 11.181 11.801 -0.121 1.00 0.00 C ATOM 271 O ALA A 17 10.212 11.645 0.623 1.00 0.00 O ATOM 272 CB ALA A 17 11.435 10.133 -1.967 1.00 0.00 C ATOM 0 H ALA A 17 12.874 9.262 0.710 1.00 0.00 H new ATOM 0 HA ALA A 17 13.014 10.921 -0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.457 10.958 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.050 9.314 -2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.409 9.788 -1.842 1.00 0.00 H new ATOM 278 N ALA A 18 11.593 12.997 -0.528 1.00 0.00 N ATOM 279 CA ALA A 18 10.916 14.221 -0.116 1.00 0.00 C ATOM 280 C ALA A 18 10.152 14.844 -1.280 1.00 0.00 C ATOM 281 O ALA A 18 10.443 14.571 -2.444 1.00 0.00 O ATOM 282 CB ALA A 18 11.921 15.214 0.450 1.00 0.00 C ATOM 0 H ALA A 18 12.393 13.145 -1.143 1.00 0.00 H new ATOM 0 HA ALA A 18 10.196 13.965 0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.402 16.123 0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.419 14.775 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.662 15.456 -0.312 1.00 0.00 H new ATOM 288 N LYS A 19 9.173 15.682 -0.956 1.00 0.00 N ATOM 289 CA LYS A 19 8.366 16.344 -1.975 1.00 0.00 C ATOM 290 C LYS A 19 7.635 15.321 -2.839 1.00 0.00 C ATOM 291 O LYS A 19 7.725 14.116 -2.603 1.00 0.00 O ATOM 292 CB LYS A 19 9.246 17.235 -2.852 1.00 0.00 C ATOM 293 CG LYS A 19 9.396 18.652 -2.323 1.00 0.00 C ATOM 294 CD LYS A 19 8.337 19.578 -2.898 1.00 0.00 C ATOM 295 CE LYS A 19 7.184 19.776 -1.928 1.00 0.00 C ATOM 296 NZ LYS A 19 6.050 20.511 -2.554 1.00 0.00 N ATOM 0 H LYS A 19 8.919 15.919 0.003 1.00 0.00 H new ATOM 0 HA LYS A 19 7.624 16.963 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.234 16.782 -2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.823 17.274 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.322 18.645 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.387 19.032 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.785 20.543 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.960 19.165 -3.833 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.836 18.805 -1.575 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.535 20.326 -1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.285 20.625 -1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.375 21.448 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.698 19.974 -3.372 1.00 0.00 H new ATOM 310 N ARG A 20 6.912 15.809 -3.840 1.00 0.00 N ATOM 311 CA ARG A 20 6.166 14.937 -4.741 1.00 0.00 C ATOM 312 C ARG A 20 6.906 14.758 -6.063 1.00 0.00 C ATOM 313 O ARG A 20 7.907 15.425 -6.320 1.00 0.00 O ATOM 314 CB ARG A 20 4.768 15.507 -4.993 1.00 0.00 C ATOM 315 CG ARG A 20 3.657 14.480 -4.846 1.00 0.00 C ATOM 316 CD ARG A 20 2.323 15.142 -4.543 1.00 0.00 C ATOM 317 NE ARG A 20 2.031 15.153 -3.111 1.00 0.00 N ATOM 318 CZ ARG A 20 0.820 15.376 -2.604 1.00 0.00 C ATOM 319 NH1 ARG A 20 -0.212 15.604 -3.406 1.00 0.00 N ATOM 320 NH2 ARG A 20 0.642 15.368 -1.290 1.00 0.00 N ATOM 0 H ARG A 20 6.826 16.804 -4.049 1.00 0.00 H new ATOM 0 HA ARG A 20 6.071 13.960 -4.267 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.588 16.327 -4.297 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.732 15.928 -5.998 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.575 13.897 -5.763 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.908 13.783 -4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.332 16.165 -4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.528 14.615 -5.071 1.00 0.00 H new ATOM 0 HE ARG A 20 2.799 14.980 -2.463 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.080 15.609 -4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.137 15.774 -3.011 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.432 15.191 -0.669 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.285 15.539 -0.900 1.00 0.00 H new ATOM 334 N GLN A 21 6.405 13.853 -6.898 1.00 0.00 N ATOM 335 CA GLN A 21 7.019 13.586 -8.194 1.00 0.00 C ATOM 336 C GLN A 21 8.444 13.066 -8.024 1.00 0.00 C ATOM 337 O GLN A 21 9.322 13.780 -7.540 1.00 0.00 O ATOM 338 CB GLN A 21 7.021 14.855 -9.052 1.00 0.00 C ATOM 339 CG GLN A 21 6.206 14.727 -10.328 1.00 0.00 C ATOM 340 CD GLN A 21 6.805 13.732 -11.304 1.00 0.00 C ATOM 341 OE1 GLN A 21 7.570 12.849 -10.917 1.00 0.00 O ATOM 342 NE2 GLN A 21 6.459 13.873 -12.579 1.00 0.00 N ATOM 0 H GLN A 21 5.576 13.292 -6.700 1.00 0.00 H new ATOM 0 HA GLN A 21 6.431 12.818 -8.697 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.629 15.683 -8.462 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.049 15.107 -9.311 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.191 14.419 -10.077 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.133 15.703 -10.808 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.821 14.620 -12.855 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.831 13.234 -13.282 1.00 0.00 H new ATOM 351 N ALA A 22 8.665 11.819 -8.425 1.00 0.00 N ATOM 352 CA ALA A 22 9.981 11.203 -8.316 1.00 0.00 C ATOM 353 C ALA A 22 10.358 10.481 -9.606 1.00 0.00 C ATOM 354 O ALA A 22 11.025 9.447 -9.577 1.00 0.00 O ATOM 355 CB ALA A 22 10.018 10.241 -7.138 1.00 0.00 C ATOM 0 H ALA A 22 7.949 11.215 -8.829 1.00 0.00 H new ATOM 0 HA ALA A 22 10.712 11.993 -8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.007 9.788 -7.069 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.802 10.784 -6.218 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.271 9.460 -7.282 1.00 0.00 H new ATOM 361 N SER A 23 9.926 11.032 -10.735 1.00 0.00 N ATOM 362 CA SER A 23 10.218 10.440 -12.035 1.00 0.00 C ATOM 363 C SER A 23 11.665 10.704 -12.439 1.00 0.00 C ATOM 364 O SER A 23 12.382 9.726 -12.739 1.00 0.00 O ATOM 365 CB SER A 23 9.270 10.998 -13.098 1.00 0.00 C ATOM 366 OG SER A 23 9.551 12.361 -13.368 1.00 0.00 O ATOM 367 OXT SER A 23 12.068 11.885 -12.455 1.00 0.00 O ATOM 0 H SER A 23 9.372 11.888 -10.776 1.00 0.00 H new ATOM 0 HA SER A 23 10.071 9.363 -11.957 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.364 10.416 -14.015 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.239 10.896 -12.760 1.00 0.00 H new ATOM 0 HG SER A 23 10.465 12.569 -13.083 1.00 0.00 H new TER 373 SER A 23