USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 SER N :NH3+ 143:sc= 1.2 (180deg=0.508) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.256 K(o=-0.26,f=-1.3!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.194 3.343 7.668 1.00 10.00 N ATOM 2 CA SER A 1 -13.458 3.940 8.200 1.00 10.00 C ATOM 3 C SER A 1 -13.875 5.147 7.351 1.00 10.00 C ATOM 4 O SER A 1 -13.046 5.837 6.788 1.00 10.00 O ATOM 5 CB SER A 1 -13.132 4.378 9.631 1.00 10.00 C ATOM 6 OG SER A 1 -11.899 5.084 9.642 1.00 10.00 O ATOM 0 H1 SER A 1 -11.603 3.018 8.460 1.00 10.00 H new ATOM 0 H2 SER A 1 -12.423 2.536 7.053 1.00 10.00 H new ATOM 0 H3 SER A 1 -11.675 4.059 7.120 1.00 10.00 H new ATOM 0 HA SER A 1 -14.285 3.231 8.174 1.00 10.00 H new ATOM 0 HB2 SER A 1 -13.929 5.012 10.019 1.00 10.00 H new ATOM 0 HB3 SER A 1 -13.070 3.507 10.284 1.00 10.00 H new ATOM 0 HG SER A 1 -11.691 5.366 10.557 1.00 10.00 H new ATOM 14 N GLY A 2 -15.156 5.405 7.258 1.00 10.00 N ATOM 15 CA GLY A 2 -15.633 6.564 6.445 1.00 10.00 C ATOM 16 C GLY A 2 -16.462 6.051 5.265 1.00 10.00 C ATOM 17 O GLY A 2 -17.623 6.384 5.125 1.00 10.00 O ATOM 0 H GLY A 2 -15.892 4.862 7.710 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -16.233 7.232 7.062 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -14.783 7.142 6.082 1.00 10.00 H new ATOM 21 N ASN A 3 -15.875 5.240 4.419 1.00 10.00 N ATOM 22 CA ASN A 3 -16.631 4.698 3.246 1.00 10.00 C ATOM 23 C ASN A 3 -16.128 3.294 2.889 1.00 10.00 C ATOM 24 O ASN A 3 -15.063 2.881 3.307 1.00 10.00 O ATOM 25 CB ASN A 3 -16.354 5.674 2.098 1.00 10.00 C ATOM 26 CG ASN A 3 -17.566 6.590 1.898 1.00 10.00 C ATOM 27 OD1 ASN A 3 -18.618 6.140 1.491 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.464 7.862 2.171 1.00 10.00 N ATOM 0 H ASN A 3 -14.906 4.930 4.490 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.697 4.610 3.455 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -15.468 6.269 2.319 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.147 5.123 1.181 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.267 8.477 2.043 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -16.581 8.241 2.513 1.00 10.00 H new ATOM 35 N TYR A 4 -16.892 2.566 2.114 1.00 10.00 N ATOM 36 CA TYR A 4 -16.474 1.183 1.713 1.00 10.00 C ATOM 37 C TYR A 4 -15.182 1.238 0.888 1.00 10.00 C ATOM 38 O TYR A 4 -14.230 0.535 1.172 1.00 10.00 O ATOM 39 CB TYR A 4 -17.633 0.643 0.869 1.00 10.00 C ATOM 40 CG TYR A 4 -17.572 -0.865 0.826 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.135 -1.619 1.863 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.955 -1.510 -0.253 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.079 -3.017 1.821 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.901 -2.907 -0.295 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.463 -3.660 0.742 1.00 10.00 C ATOM 46 OH TYR A 4 -17.409 -5.039 0.701 1.00 10.00 O ATOM 0 H TYR A 4 -17.791 2.869 1.739 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.271 0.547 2.575 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.584 0.966 1.291 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.579 1.048 -0.142 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.612 -1.122 2.695 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.521 -0.929 -1.053 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -18.511 -3.599 2.621 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.426 -3.404 -1.128 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.949 -5.324 -0.116 1.00 10.00 H new ATOM 56 N VAL A 5 -15.141 2.073 -0.124 1.00 10.00 N ATOM 57 CA VAL A 5 -13.902 2.178 -0.963 1.00 10.00 C ATOM 58 C VAL A 5 -12.722 2.644 -0.099 1.00 10.00 C ATOM 59 O VAL A 5 -11.616 2.166 -0.250 1.00 10.00 O ATOM 60 CB VAL A 5 -14.213 3.205 -2.069 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.380 2.705 -2.927 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.582 4.562 -1.453 1.00 10.00 C ATOM 0 H VAL A 5 -15.908 2.684 -0.405 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.625 1.216 -1.395 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.325 3.326 -2.689 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.596 3.434 -3.708 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.113 1.752 -3.384 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.262 2.572 -2.300 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.799 5.276 -2.248 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.461 4.447 -0.819 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.748 4.928 -0.854 1.00 10.00 H new ATOM 72 N LEU A 6 -12.958 3.552 0.823 1.00 10.00 N ATOM 73 CA LEU A 6 -11.853 4.025 1.715 1.00 10.00 C ATOM 74 C LEU A 6 -11.287 2.829 2.485 1.00 10.00 C ATOM 75 O LEU A 6 -10.087 2.676 2.625 1.00 10.00 O ATOM 76 CB LEU A 6 -12.512 5.025 2.672 1.00 10.00 C ATOM 77 CG LEU A 6 -11.441 5.901 3.328 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.020 7.291 3.605 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.998 5.263 4.647 1.00 10.00 C ATOM 0 H LEU A 6 -13.866 3.983 0.994 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.030 4.484 1.167 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.222 5.649 2.128 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.077 4.492 3.437 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.584 5.989 2.660 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.259 7.916 4.072 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.338 7.746 2.667 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.876 7.202 4.273 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.236 5.886 5.115 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.855 5.176 5.315 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -10.588 4.272 4.452 1.00 10.00 H new ATOM 91 N ASP A 7 -12.151 1.966 2.958 1.00 10.00 N ATOM 92 CA ASP A 7 -11.691 0.752 3.693 1.00 10.00 C ATOM 93 C ASP A 7 -10.951 -0.182 2.729 1.00 10.00 C ATOM 94 O ASP A 7 -10.002 -0.841 3.100 1.00 10.00 O ATOM 95 CB ASP A 7 -12.976 0.091 4.205 1.00 10.00 C ATOM 96 CG ASP A 7 -13.178 0.432 5.683 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.484 1.579 5.971 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.026 -0.459 6.499 1.00 10.00 O ATOM 0 H ASP A 7 -13.163 2.053 2.865 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.005 0.986 4.507 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.830 0.435 3.622 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.917 -0.990 4.076 1.00 10.00 H new ATOM 103 N LEU A 8 -11.384 -0.233 1.490 1.00 10.00 N ATOM 104 CA LEU A 8 -10.718 -1.112 0.478 1.00 10.00 C ATOM 105 C LEU A 8 -9.397 -0.492 0.005 1.00 10.00 C ATOM 106 O LEU A 8 -8.461 -1.202 -0.316 1.00 10.00 O ATOM 107 CB LEU A 8 -11.713 -1.213 -0.681 1.00 10.00 C ATOM 108 CG LEU A 8 -12.167 -2.666 -0.826 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.576 -2.823 -0.250 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.174 -3.053 -2.308 1.00 10.00 C ATOM 0 H LEU A 8 -12.177 0.302 1.135 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.471 -2.091 0.890 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.572 -0.567 -0.497 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.249 -0.870 -1.606 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.480 -3.316 -0.284 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.898 -3.859 -0.354 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.570 -2.549 0.805 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.264 -2.173 -0.790 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.498 -4.089 -2.412 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.860 -2.402 -2.851 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.170 -2.944 -2.717 1.00 10.00 H new ATOM 122 N ILE A 9 -9.309 0.822 -0.031 1.00 10.00 N ATOM 123 CA ILE A 9 -8.035 1.489 -0.467 1.00 10.00 C ATOM 124 C ILE A 9 -6.847 0.895 0.305 1.00 10.00 C ATOM 125 O ILE A 9 -5.735 0.868 -0.183 1.00 10.00 O ATOM 126 CB ILE A 9 -8.221 2.979 -0.135 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.079 3.643 -1.220 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.859 3.682 -0.059 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.266 3.821 -2.508 1.00 10.00 C ATOM 0 H ILE A 9 -10.064 1.459 0.223 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.829 1.343 -1.528 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.718 3.065 0.831 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.960 3.033 -1.420 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.434 4.612 -0.870 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -7.006 4.736 0.177 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.253 3.218 0.719 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.349 3.593 -1.018 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.888 4.293 -3.268 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.399 4.450 -2.307 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.933 2.847 -2.865 1.00 10.00 H new ATOM 141 N TYR A 10 -7.089 0.400 1.495 1.00 10.00 N ATOM 142 CA TYR A 10 -5.992 -0.224 2.302 1.00 10.00 C ATOM 143 C TYR A 10 -5.334 -1.361 1.495 1.00 10.00 C ATOM 144 O TYR A 10 -4.128 -1.526 1.510 1.00 10.00 O ATOM 145 CB TYR A 10 -6.689 -0.746 3.581 1.00 10.00 C ATOM 146 CG TYR A 10 -6.791 -2.264 3.585 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.891 -2.899 2.989 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.788 -3.031 4.189 1.00 10.00 C ATOM 149 CE1 TYR A 10 -7.985 -4.296 3.000 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.882 -4.428 4.198 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.980 -5.060 3.603 1.00 10.00 C ATOM 152 OH TYR A 10 -7.072 -6.439 3.614 1.00 10.00 O ATOM 0 H TYR A 10 -8.004 0.401 1.945 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.192 0.473 2.551 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.134 -0.416 4.459 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.687 -0.314 3.654 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.666 -2.310 2.521 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.940 -2.545 4.649 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.833 -4.784 2.543 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.107 -5.018 4.664 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.291 -6.815 4.071 1.00 10.00 H new ATOM 162 N SER A 11 -6.124 -2.126 0.776 1.00 10.00 N ATOM 163 CA SER A 11 -5.560 -3.237 -0.053 1.00 10.00 C ATOM 164 C SER A 11 -4.925 -2.658 -1.323 1.00 10.00 C ATOM 165 O SER A 11 -4.020 -3.233 -1.896 1.00 10.00 O ATOM 166 CB SER A 11 -6.752 -4.129 -0.404 1.00 10.00 C ATOM 167 OG SER A 11 -6.276 -5.357 -0.946 1.00 10.00 O ATOM 0 H SER A 11 -7.138 -2.027 0.729 1.00 10.00 H new ATOM 0 HA SER A 11 -4.786 -3.797 0.472 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.353 -4.319 0.485 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.398 -3.626 -1.124 1.00 10.00 H new ATOM 0 HG SER A 11 -7.037 -5.932 -1.171 1.00 10.00 H new ATOM 173 N LEU A 12 -5.388 -1.509 -1.752 1.00 10.00 N ATOM 174 CA LEU A 12 -4.810 -0.866 -2.969 1.00 10.00 C ATOM 175 C LEU A 12 -3.526 -0.115 -2.599 1.00 10.00 C ATOM 176 O LEU A 12 -2.630 0.036 -3.407 1.00 10.00 O ATOM 177 CB LEU A 12 -5.889 0.112 -3.456 1.00 10.00 C ATOM 178 CG LEU A 12 -6.649 -0.494 -4.640 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.691 0.508 -5.142 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.671 -0.818 -5.774 1.00 10.00 C ATOM 0 H LEU A 12 -6.145 -0.988 -1.308 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.547 -1.591 -3.739 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.582 0.336 -2.645 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.430 1.055 -3.752 1.00 10.00 H new ATOM 0 HG LEU A 12 -7.144 -1.410 -4.318 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -8.233 0.078 -5.985 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -8.392 0.737 -4.339 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -7.192 1.423 -5.460 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.217 -1.249 -6.613 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.172 0.096 -6.096 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.927 -1.532 -5.420 1.00 10.00 H new ATOM 192 N HIS A 13 -3.436 0.355 -1.379 1.00 10.00 N ATOM 193 CA HIS A 13 -2.220 1.097 -0.936 1.00 10.00 C ATOM 194 C HIS A 13 -1.110 0.123 -0.529 1.00 10.00 C ATOM 195 O HIS A 13 0.051 0.357 -0.807 1.00 10.00 O ATOM 196 CB HIS A 13 -2.666 1.926 0.271 1.00 10.00 C ATOM 197 CG HIS A 13 -1.799 3.150 0.373 1.00 10.00 C ATOM 198 ND1 HIS A 13 -2.141 4.353 -0.224 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.589 3.365 0.985 1.00 10.00 C ATOM 200 CE1 HIS A 13 -1.154 5.230 0.038 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.183 4.680 0.772 1.00 10.00 N ATOM 0 H HIS A 13 -4.160 0.254 -0.667 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.817 1.721 -1.734 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.712 2.214 0.164 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.590 1.334 1.183 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -0.036 2.626 1.546 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.148 6.254 -0.304 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.671 5.127 1.105 1.00 10.00 H new ATOM 209 N LYS A 14 -1.451 -0.965 0.125 1.00 10.00 N ATOM 210 CA LYS A 14 -0.402 -1.951 0.548 1.00 10.00 C ATOM 211 C LYS A 14 0.416 -2.424 -0.662 1.00 10.00 C ATOM 212 O LYS A 14 1.573 -2.771 -0.533 1.00 10.00 O ATOM 213 CB LYS A 14 -1.160 -3.120 1.198 1.00 10.00 C ATOM 214 CG LYS A 14 -2.065 -3.808 0.169 1.00 10.00 C ATOM 215 CD LYS A 14 -1.398 -5.095 -0.327 1.00 10.00 C ATOM 216 CE LYS A 14 -2.364 -6.274 -0.164 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.561 -7.348 0.488 1.00 10.00 N ATOM 0 H LYS A 14 -2.406 -1.212 0.383 1.00 10.00 H new ATOM 0 HA LYS A 14 0.309 -1.508 1.246 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.450 -3.840 1.606 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.759 -2.754 2.032 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.032 -4.037 0.617 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.253 -3.138 -0.670 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.113 -4.988 -1.374 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.483 -5.282 0.235 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -3.223 -5.998 0.448 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.752 -6.602 -1.128 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.157 -8.188 0.632 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.754 -7.596 -0.120 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.211 -7.010 1.407 1.00 10.00 H new ATOM 231 N GLN A 15 -0.172 -2.417 -1.836 1.00 10.00 N ATOM 232 CA GLN A 15 0.580 -2.844 -3.059 1.00 10.00 C ATOM 233 C GLN A 15 1.734 -1.867 -3.315 1.00 10.00 C ATOM 234 O GLN A 15 2.841 -2.266 -3.626 1.00 10.00 O ATOM 235 CB GLN A 15 -0.446 -2.795 -4.199 1.00 10.00 C ATOM 236 CG GLN A 15 0.152 -3.421 -5.466 1.00 10.00 C ATOM 237 CD GLN A 15 -0.537 -4.758 -5.768 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.715 -4.923 -5.513 1.00 10.00 O ATOM 239 NE2 GLN A 15 0.153 -5.727 -6.307 1.00 10.00 N ATOM 0 H GLN A 15 -1.138 -2.134 -1.999 1.00 10.00 H new ATOM 0 HA GLN A 15 1.016 -3.838 -2.962 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.350 -3.331 -3.910 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.736 -1.763 -4.395 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.030 -2.741 -6.309 1.00 10.00 H new ATOM 0 HG3 GLN A 15 1.223 -3.576 -5.334 1.00 10.00 H new ATOM 0 HE21 GLN A 15 1.141 -5.591 -6.522 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -0.296 -6.619 -6.513 1.00 10.00 H new ATOM 248 N ILE A 16 1.482 -0.592 -3.159 1.00 10.00 N ATOM 249 CA ILE A 16 2.558 0.429 -3.360 1.00 10.00 C ATOM 250 C ILE A 16 3.609 0.278 -2.256 1.00 10.00 C ATOM 251 O ILE A 16 4.796 0.380 -2.495 1.00 10.00 O ATOM 252 CB ILE A 16 1.849 1.788 -3.266 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.983 1.999 -4.512 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.884 2.915 -3.173 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.441 2.365 -4.089 1.00 10.00 C ATOM 0 H ILE A 16 0.572 -0.211 -2.900 1.00 10.00 H new ATOM 0 HA ILE A 16 3.073 0.320 -4.315 1.00 10.00 H new ATOM 0 HB ILE A 16 1.223 1.801 -2.374 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.405 2.791 -5.131 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.972 1.093 -5.118 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.372 3.875 -3.107 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.500 2.771 -2.286 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.517 2.902 -4.060 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.057 2.515 -4.976 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.861 1.558 -3.488 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.421 3.283 -3.501 1.00 10.00 H new ATOM 267 N ASN A 17 3.168 0.015 -1.053 1.00 10.00 N ATOM 268 CA ASN A 17 4.119 -0.169 0.086 1.00 10.00 C ATOM 269 C ASN A 17 4.918 -1.464 -0.106 1.00 10.00 C ATOM 270 O ASN A 17 6.108 -1.506 0.129 1.00 10.00 O ATOM 271 CB ASN A 17 3.233 -0.273 1.331 1.00 10.00 C ATOM 272 CG ASN A 17 3.863 0.519 2.478 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.944 0.195 2.930 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.233 1.548 2.973 1.00 10.00 N ATOM 0 H ASN A 17 2.182 -0.081 -0.808 1.00 10.00 H new ATOM 0 HA ASN A 17 4.837 0.648 0.163 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.237 0.113 1.114 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.115 -1.318 1.619 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.647 2.080 3.738 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.326 1.821 2.595 1.00 10.00 H new ATOM 281 N ARG A 18 4.259 -2.518 -0.536 1.00 10.00 N ATOM 282 CA ARG A 18 4.957 -3.826 -0.758 1.00 10.00 C ATOM 283 C ARG A 18 6.186 -3.638 -1.659 1.00 10.00 C ATOM 284 O ARG A 18 7.234 -4.205 -1.413 1.00 10.00 O ATOM 285 CB ARG A 18 3.918 -4.718 -1.447 1.00 10.00 C ATOM 286 CG ARG A 18 4.383 -6.175 -1.408 1.00 10.00 C ATOM 287 CD ARG A 18 3.323 -7.072 -2.055 1.00 10.00 C ATOM 288 NE ARG A 18 3.682 -8.457 -1.634 1.00 10.00 N ATOM 289 CZ ARG A 18 4.232 -9.281 -2.487 1.00 10.00 C ATOM 290 NH1 ARG A 18 5.527 -9.260 -2.670 1.00 10.00 N ATOM 291 NH2 ARG A 18 3.487 -10.121 -3.157 1.00 10.00 N ATOM 0 H ARG A 18 3.260 -2.526 -0.744 1.00 10.00 H new ATOM 0 HA ARG A 18 5.317 -4.260 0.175 1.00 10.00 H new ATOM 0 HB2 ARG A 18 2.953 -4.621 -0.949 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.777 -4.398 -2.480 1.00 10.00 H new ATOM 0 HG2 ARG A 18 5.332 -6.278 -1.935 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.555 -6.484 -0.377 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.321 -6.804 -1.719 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.332 -6.974 -3.141 1.00 10.00 H new ATOM 0 HE ARG A 18 3.498 -8.762 -0.678 1.00 10.00 H new ATOM 0 HH11 ARG A 18 6.105 -8.602 -2.148 1.00 10.00 H new ATOM 0 HH12 ARG A 18 5.959 -9.902 -3.335 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.477 -10.133 -3.014 1.00 10.00 H new ATOM 0 HH22 ARG A 18 3.916 -10.764 -3.823 1.00 10.00 H new ATOM 305 N GLY A 19 6.066 -2.838 -2.690 1.00 10.00 N ATOM 306 CA GLY A 19 7.229 -2.599 -3.596 1.00 10.00 C ATOM 307 C GLY A 19 8.132 -1.532 -2.973 1.00 10.00 C ATOM 308 O GLY A 19 9.343 -1.602 -3.065 1.00 10.00 O ATOM 0 H GLY A 19 5.212 -2.341 -2.942 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.786 -3.524 -3.746 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.882 -2.273 -4.577 1.00 10.00 H new ATOM 312 N LEU A 20 7.544 -0.548 -2.332 1.00 10.00 N ATOM 313 CA LEU A 20 8.349 0.535 -1.684 1.00 10.00 C ATOM 314 C LEU A 20 9.266 -0.052 -0.605 1.00 10.00 C ATOM 315 O LEU A 20 10.441 0.260 -0.541 1.00 10.00 O ATOM 316 CB LEU A 20 7.307 1.479 -1.066 1.00 10.00 C ATOM 317 CG LEU A 20 7.996 2.528 -0.186 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.994 3.330 -1.023 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.942 3.476 0.395 1.00 10.00 C ATOM 0 H LEU A 20 6.534 -0.449 -2.230 1.00 10.00 H new ATOM 0 HA LEU A 20 8.998 1.051 -2.391 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.740 1.972 -1.855 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.595 0.907 -0.472 1.00 10.00 H new ATOM 0 HG LEU A 20 8.526 2.027 0.624 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.481 4.074 -0.393 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.745 2.657 -1.437 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.468 3.831 -1.836 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.430 4.223 1.021 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.413 3.974 -0.418 1.00 10.00 H new ATOM 0 HD23 LEU A 20 6.232 2.907 0.995 1.00 10.00 H new ATOM 331 N LYS A 21 8.738 -0.903 0.237 1.00 10.00 N ATOM 332 CA LYS A 21 9.578 -1.519 1.314 1.00 10.00 C ATOM 333 C LYS A 21 10.614 -2.476 0.708 1.00 10.00 C ATOM 334 O LYS A 21 11.665 -2.697 1.275 1.00 10.00 O ATOM 335 CB LYS A 21 8.598 -2.264 2.235 1.00 10.00 C ATOM 336 CG LYS A 21 7.923 -3.415 1.480 1.00 10.00 C ATOM 337 CD LYS A 21 8.513 -4.751 1.940 1.00 10.00 C ATOM 338 CE LYS A 21 7.810 -5.207 3.223 1.00 10.00 C ATOM 339 NZ LYS A 21 7.901 -6.695 3.211 1.00 10.00 N ATOM 0 H LYS A 21 7.762 -1.199 0.227 1.00 10.00 H new ATOM 0 HA LYS A 21 10.142 -0.768 1.868 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.130 -2.653 3.103 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.842 -1.572 2.607 1.00 10.00 H new ATOM 0 HG2 LYS A 21 6.848 -3.400 1.660 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.068 -3.293 0.407 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.391 -5.502 1.160 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.583 -4.646 2.117 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.294 -4.790 4.106 1.00 10.00 H new ATOM 0 HE3 LYS A 21 6.772 -4.876 3.242 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.440 -7.078 4.061 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.426 -7.065 2.363 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.901 -6.982 3.201 1.00 10.00 H new ATOM 353 N LYS A 22 10.333 -3.027 -0.448 1.00 10.00 N ATOM 354 CA LYS A 22 11.311 -3.951 -1.104 1.00 10.00 C ATOM 355 C LYS A 22 12.515 -3.147 -1.607 1.00 10.00 C ATOM 356 O LYS A 22 13.638 -3.613 -1.584 1.00 10.00 O ATOM 357 CB LYS A 22 10.544 -4.583 -2.273 1.00 10.00 C ATOM 358 CG LYS A 22 11.481 -5.473 -3.100 1.00 10.00 C ATOM 359 CD LYS A 22 11.941 -4.715 -4.351 1.00 10.00 C ATOM 360 CE LYS A 22 10.805 -4.672 -5.380 1.00 10.00 C ATOM 361 NZ LYS A 22 11.059 -5.823 -6.293 1.00 10.00 N ATOM 0 H LYS A 22 9.467 -2.877 -0.966 1.00 10.00 H new ATOM 0 HA LYS A 22 11.694 -4.712 -0.424 1.00 10.00 H new ATOM 0 HB2 LYS A 22 9.710 -5.174 -1.894 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.120 -3.802 -2.905 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.344 -5.764 -2.501 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.968 -6.391 -3.387 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.240 -3.702 -4.084 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.816 -5.203 -4.782 1.00 10.00 H new ATOM 0 HE2 LYS A 22 9.832 -4.761 -4.896 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.804 -3.729 -5.926 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.320 -5.856 -7.024 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.988 -5.709 -6.746 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.046 -6.708 -5.747 1.00 10.00 H new ATOM 375 N ILE A 23 12.285 -1.934 -2.042 1.00 10.00 N ATOM 376 CA ILE A 23 13.408 -1.077 -2.531 1.00 10.00 C ATOM 377 C ILE A 23 14.266 -0.636 -1.339 1.00 10.00 C ATOM 378 O ILE A 23 15.475 -0.591 -1.419 1.00 10.00 O ATOM 379 CB ILE A 23 12.740 0.132 -3.200 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.988 -0.327 -4.456 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.803 1.160 -3.600 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.827 0.628 -4.735 1.00 10.00 C ATOM 0 H ILE A 23 11.363 -1.498 -2.080 1.00 10.00 H new ATOM 0 HA ILE A 23 14.062 -1.601 -3.228 1.00 10.00 H new ATOM 0 HB ILE A 23 12.042 0.586 -2.497 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.666 -0.351 -5.309 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.613 -1.341 -4.318 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.322 2.015 -4.074 1.00 10.00 H new ATOM 0 HG22 ILE A 23 14.340 1.492 -2.712 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.505 0.705 -4.299 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.293 0.301 -5.627 1.00 10.00 H new ATOM 0 HD12 ILE A 23 10.145 0.630 -3.885 1.00 10.00 H new ATOM 0 HD13 ILE A 23 11.214 1.635 -4.892 1.00 10.00 H new ATOM 394 N VAL A 24 13.640 -0.325 -0.235 1.00 10.00 N ATOM 395 CA VAL A 24 14.406 0.102 0.979 1.00 10.00 C ATOM 396 C VAL A 24 15.072 -1.117 1.635 1.00 10.00 C ATOM 397 O VAL A 24 16.129 -1.016 2.227 1.00 10.00 O ATOM 398 CB VAL A 24 13.359 0.722 1.917 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.994 1.033 3.276 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.826 2.020 1.304 1.00 10.00 C ATOM 0 H VAL A 24 12.627 -0.348 -0.119 1.00 10.00 H new ATOM 0 HA VAL A 24 15.201 0.809 0.741 1.00 10.00 H new ATOM 0 HB VAL A 24 12.541 0.014 2.052 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.245 1.472 3.935 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.373 0.112 3.720 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.816 1.736 3.141 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.083 2.459 1.970 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.649 2.721 1.165 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.366 1.805 0.340 1.00 10.00 H new ATOM 410 N LEU A 25 14.454 -2.265 1.526 1.00 10.00 N ATOM 411 CA LEU A 25 15.031 -3.503 2.134 1.00 10.00 C ATOM 412 C LEU A 25 16.091 -4.113 1.205 1.00 10.00 C ATOM 413 O LEU A 25 17.148 -4.523 1.645 1.00 10.00 O ATOM 414 CB LEU A 25 13.830 -4.449 2.300 1.00 10.00 C ATOM 415 CG LEU A 25 14.308 -5.881 2.570 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.248 -5.900 3.781 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.098 -6.774 2.857 1.00 10.00 C ATOM 0 H LEU A 25 13.568 -2.399 1.039 1.00 10.00 H new ATOM 0 HA LEU A 25 15.532 -3.310 3.083 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.202 -4.108 3.123 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.216 -4.428 1.400 1.00 10.00 H new ATOM 0 HG LEU A 25 14.842 -6.250 1.695 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.583 -6.921 3.966 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.111 -5.265 3.581 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.719 -5.527 4.658 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.435 -7.793 3.049 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.566 -6.397 3.731 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.430 -6.769 1.996 1.00 10.00 H new ATOM 429 N GLY A 26 15.813 -4.183 -0.074 1.00 10.00 N ATOM 430 CA GLY A 26 16.796 -4.774 -1.031 1.00 10.00 C ATOM 431 C GLY A 26 17.877 -3.745 -1.379 1.00 10.00 C ATOM 432 O GLY A 26 19.052 -3.975 -1.165 1.00 10.00 O ATOM 0 H GLY A 26 14.944 -3.855 -0.496 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.254 -5.660 -0.592 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.284 -5.096 -1.938 1.00 10.00 H new ATOM 436 N TRP A 27 17.489 -2.615 -1.918 1.00 10.00 N ATOM 437 CA TRP A 27 18.497 -1.572 -2.286 1.00 10.00 C ATOM 438 C TRP A 27 18.922 -0.778 -1.045 1.00 10.00 C ATOM 439 O TRP A 27 18.108 -0.153 -0.390 1.00 10.00 O ATOM 440 CB TRP A 27 17.789 -0.657 -3.295 1.00 10.00 C ATOM 441 CG TRP A 27 18.562 -0.630 -4.576 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.133 -1.142 -5.752 1.00 10.00 C ATOM 443 CD2 TRP A 27 19.885 -0.071 -4.829 1.00 10.00 C ATOM 444 NE1 TRP A 27 19.108 -0.933 -6.711 1.00 10.00 N ATOM 445 CE2 TRP A 27 20.206 -0.277 -6.191 1.00 10.00 C ATOM 446 CE3 TRP A 27 20.826 0.586 -4.017 1.00 10.00 C ATOM 447 CZ2 TRP A 27 21.419 0.154 -6.730 1.00 10.00 C ATOM 448 CZ3 TRP A 27 22.048 1.022 -4.556 1.00 10.00 C ATOM 449 CH2 TRP A 27 22.344 0.806 -5.910 1.00 10.00 C ATOM 0 H TRP A 27 16.519 -2.370 -2.119 1.00 10.00 H new ATOM 0 HA TRP A 27 19.402 -2.012 -2.706 1.00 10.00 H new ATOM 0 HB2 TRP A 27 16.776 -1.015 -3.477 1.00 10.00 H new ATOM 0 HB3 TRP A 27 17.703 0.351 -2.889 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.185 -1.633 -5.916 1.00 10.00 H new ATOM 0 HE1 TRP A 27 19.026 -1.228 -7.684 1.00 10.00 H new ATOM 0 HE3 TRP A 27 20.608 0.757 -2.973 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 21.641 -0.015 -7.773 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 22.764 1.527 -3.924 1.00 10.00 H new ATOM 0 HH2 TRP A 27 23.285 1.143 -6.318 1.00 10.00 H new ATOM 460 N ALA A 28 20.197 -0.803 -0.724 1.00 10.00 N ATOM 461 CA ALA A 28 20.713 -0.056 0.475 1.00 10.00 C ATOM 462 C ALA A 28 20.047 -0.558 1.772 1.00 10.00 C ATOM 463 O ALA A 28 19.552 -1.675 1.774 1.00 10.00 O ATOM 464 CB ALA A 28 20.366 1.415 0.213 1.00 10.00 C ATOM 465 OXT ALA A 28 20.059 0.180 2.746 1.00 10.00 O ATOM 0 H ALA A 28 20.909 -1.313 -1.246 1.00 10.00 H new ATOM 0 HA ALA A 28 21.785 -0.202 0.611 1.00 10.00 H new ATOM 0 HB1 ALA A 28 20.712 2.025 1.048 1.00 10.00 H new ATOM 0 HB2 ALA A 28 20.853 1.746 -0.705 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.286 1.521 0.110 1.00 10.00 H new TER 471 ALA A 28