USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 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 Set 1.1: A 11 SER OG : rot 101:sc= 1.04 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -157:sc= 1.18 (180deg=-0.0777) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -0.0465 X(o=-0.093,f=0.0084) USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0468 X(o=-0.093,f=0) USER MOD Set 3.1: A 1 SER N :NH3+ 157:sc= 0.109 (180deg=0.00464) USER MOD Set 3.2: A 3 ASN : amide:sc=-0.00515 X(o=0.1,f=0.085) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00485 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 15 GLN : amide:sc= -0.242 K(o=-0.24,f=-1.6!) 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 -20.945 7.818 6.085 1.00 10.00 N ATOM 2 CA SER A 1 -21.210 7.044 7.335 1.00 10.00 C ATOM 3 C SER A 1 -20.866 5.565 7.123 1.00 10.00 C ATOM 4 O SER A 1 -21.588 4.840 6.463 1.00 10.00 O ATOM 5 CB SER A 1 -22.707 7.214 7.608 1.00 10.00 C ATOM 6 OG SER A 1 -23.020 8.601 7.662 1.00 10.00 O ATOM 0 H1 SER A 1 -21.516 8.687 6.087 1.00 10.00 H new ATOM 0 H2 SER A 1 -19.936 8.067 6.038 1.00 10.00 H new ATOM 0 H3 SER A 1 -21.198 7.240 5.258 1.00 10.00 H new ATOM 0 HA SER A 1 -20.606 7.396 8.171 1.00 10.00 H new ATOM 0 HB2 SER A 1 -23.289 6.728 6.825 1.00 10.00 H new ATOM 0 HB3 SER A 1 -22.974 6.732 8.549 1.00 10.00 H new ATOM 0 HG SER A 1 -23.978 8.714 7.835 1.00 10.00 H new ATOM 14 N GLY A 2 -19.765 5.115 7.672 1.00 10.00 N ATOM 15 CA GLY A 2 -19.365 3.686 7.501 1.00 10.00 C ATOM 16 C GLY A 2 -18.593 3.527 6.190 1.00 10.00 C ATOM 17 O GLY A 2 -17.392 3.345 6.191 1.00 10.00 O ATOM 0 H GLY A 2 -19.125 5.678 8.232 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -18.747 3.367 8.340 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -20.249 3.048 7.495 1.00 10.00 H new ATOM 21 N ASN A 3 -19.281 3.600 5.071 1.00 10.00 N ATOM 22 CA ASN A 3 -18.612 3.459 3.734 1.00 10.00 C ATOM 23 C ASN A 3 -17.897 2.102 3.620 1.00 10.00 C ATOM 24 O ASN A 3 -18.142 1.194 4.394 1.00 10.00 O ATOM 25 CB ASN A 3 -17.607 4.616 3.657 1.00 10.00 C ATOM 26 CG ASN A 3 -18.102 5.658 2.651 1.00 10.00 C ATOM 27 OD1 ASN A 3 -18.876 6.529 2.996 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.686 5.607 1.414 1.00 10.00 N ATOM 0 H ASN A 3 -20.289 3.753 5.027 1.00 10.00 H new ATOM 0 HA ASN A 3 -19.332 3.496 2.916 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -17.486 5.072 4.639 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.628 4.242 3.357 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.011 6.298 0.738 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -17.036 4.876 1.124 1.00 10.00 H new ATOM 35 N TYR A 4 -17.024 1.955 2.650 1.00 10.00 N ATOM 36 CA TYR A 4 -16.295 0.655 2.474 1.00 10.00 C ATOM 37 C TYR A 4 -15.094 0.810 1.520 1.00 10.00 C ATOM 38 O TYR A 4 -14.069 0.182 1.707 1.00 10.00 O ATOM 39 CB TYR A 4 -17.336 -0.319 1.890 1.00 10.00 C ATOM 40 CG TYR A 4 -17.713 0.094 0.482 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.667 1.099 0.277 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.102 -0.524 -0.616 1.00 10.00 C ATOM 43 CE1 TYR A 4 -19.010 1.484 -1.025 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.444 -0.139 -1.916 1.00 10.00 C ATOM 45 CZ TYR A 4 -18.397 0.866 -2.121 1.00 10.00 C ATOM 46 OH TYR A 4 -18.731 1.248 -3.403 1.00 10.00 O ATOM 0 H TYR A 4 -16.784 2.679 1.972 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.885 0.296 3.418 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -16.933 -1.332 1.883 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.224 -0.334 2.522 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -19.138 1.577 1.123 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.366 -1.299 -0.459 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -19.747 2.257 -1.183 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.973 -0.617 -2.762 1.00 10.00 H new ATOM 0 HH TYR A 4 -18.213 0.721 -4.047 1.00 10.00 H new ATOM 56 N VAL A 5 -15.210 1.628 0.497 1.00 10.00 N ATOM 57 CA VAL A 5 -14.074 1.803 -0.464 1.00 10.00 C ATOM 58 C VAL A 5 -12.854 2.423 0.237 1.00 10.00 C ATOM 59 O VAL A 5 -11.737 2.003 0.009 1.00 10.00 O ATOM 60 CB VAL A 5 -14.611 2.713 -1.584 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.866 4.128 -1.054 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.591 2.775 -2.725 1.00 10.00 C ATOM 0 H VAL A 5 -16.042 2.180 0.288 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.733 0.849 -0.866 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.552 2.300 -1.948 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.245 4.756 -1.860 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.600 4.088 -0.249 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.934 4.548 -0.675 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.971 3.419 -3.518 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.650 3.177 -2.350 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.425 1.773 -3.120 1.00 10.00 H new ATOM 72 N LEU A 6 -13.048 3.398 1.100 1.00 10.00 N ATOM 73 CA LEU A 6 -11.873 4.003 1.810 1.00 10.00 C ATOM 74 C LEU A 6 -11.150 2.924 2.625 1.00 10.00 C ATOM 75 O LEU A 6 -9.944 2.959 2.784 1.00 10.00 O ATOM 76 CB LEU A 6 -12.440 5.111 2.715 1.00 10.00 C ATOM 77 CG LEU A 6 -13.385 4.521 3.769 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.638 4.349 5.093 1.00 10.00 C ATOM 79 CD2 LEU A 6 -14.566 5.472 3.977 1.00 10.00 C ATOM 0 H LEU A 6 -13.956 3.795 1.340 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.143 4.419 1.116 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -11.623 5.639 3.207 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.974 5.843 2.110 1.00 10.00 H new ATOM 0 HG LEU A 6 -13.746 3.551 3.428 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -13.313 3.930 5.840 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -11.793 3.676 4.949 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.276 5.319 5.435 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -15.240 5.056 4.726 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -14.198 6.440 4.317 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -15.102 5.598 3.036 1.00 10.00 H new ATOM 91 N ASP A 7 -11.878 1.945 3.106 1.00 10.00 N ATOM 92 CA ASP A 7 -11.241 0.836 3.871 1.00 10.00 C ATOM 93 C ASP A 7 -10.502 -0.081 2.890 1.00 10.00 C ATOM 94 O ASP A 7 -9.455 -0.614 3.194 1.00 10.00 O ATOM 95 CB ASP A 7 -12.401 0.089 4.538 1.00 10.00 C ATOM 96 CG ASP A 7 -12.415 0.393 6.038 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.913 1.445 6.403 1.00 10.00 O ATOM 98 OD2 ASP A 7 -11.931 -0.432 6.792 1.00 10.00 O ATOM 0 H ASP A 7 -12.890 1.869 2.999 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.519 1.187 4.609 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.347 0.389 4.087 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.297 -0.984 4.375 1.00 10.00 H new ATOM 103 N LEU A 8 -11.049 -0.251 1.708 1.00 10.00 N ATOM 104 CA LEU A 8 -10.398 -1.117 0.675 1.00 10.00 C ATOM 105 C LEU A 8 -9.153 -0.432 0.098 1.00 10.00 C ATOM 106 O LEU A 8 -8.211 -1.095 -0.299 1.00 10.00 O ATOM 107 CB LEU A 8 -11.462 -1.304 -0.409 1.00 10.00 C ATOM 108 CG LEU A 8 -11.829 -2.786 -0.502 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.192 -3.016 0.155 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.895 -3.207 -1.972 1.00 10.00 C ATOM 0 H LEU A 8 -11.927 0.178 1.414 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.063 -2.067 1.090 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.346 -0.712 -0.173 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.087 -0.949 -1.369 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.072 -3.379 0.011 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.454 -4.072 0.089 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.146 -2.718 1.203 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -13.948 -2.422 -0.358 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.157 -4.263 -2.037 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.651 -2.614 -2.487 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.925 -3.044 -2.441 1.00 10.00 H new ATOM 122 N ILE A 9 -9.135 0.885 0.059 1.00 10.00 N ATOM 123 CA ILE A 9 -7.935 1.613 -0.477 1.00 10.00 C ATOM 124 C ILE A 9 -6.666 1.105 0.226 1.00 10.00 C ATOM 125 O ILE A 9 -5.587 1.121 -0.335 1.00 10.00 O ATOM 126 CB ILE A 9 -8.180 3.098 -0.166 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.267 3.643 -1.100 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.888 3.896 -0.381 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.696 5.036 -0.632 1.00 10.00 C ATOM 0 H ILE A 9 -9.898 1.484 0.374 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.796 1.454 -1.546 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.499 3.197 0.872 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.891 3.692 -2.122 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -10.125 2.971 -1.107 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -7.069 4.948 -0.159 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.110 3.514 0.280 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.566 3.794 -1.417 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.469 5.421 -1.297 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -10.089 4.974 0.383 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.836 5.706 -0.648 1.00 10.00 H new ATOM 141 N TYR A 10 -6.804 0.632 1.442 1.00 10.00 N ATOM 142 CA TYR A 10 -5.625 0.087 2.187 1.00 10.00 C ATOM 143 C TYR A 10 -4.971 -1.031 1.356 1.00 10.00 C ATOM 144 O TYR A 10 -3.762 -1.152 1.305 1.00 10.00 O ATOM 145 CB TYR A 10 -6.205 -0.438 3.522 1.00 10.00 C ATOM 146 CG TYR A 10 -6.234 -1.957 3.560 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.315 -2.660 3.009 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.179 -2.659 4.156 1.00 10.00 C ATOM 149 CE1 TYR A 10 -7.338 -4.059 3.052 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.203 -4.058 4.201 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.282 -4.759 3.649 1.00 10.00 C ATOM 152 OH TYR A 10 -6.306 -6.139 3.693 1.00 10.00 O ATOM 0 H TYR A 10 -7.687 0.600 1.952 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.847 0.828 2.371 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.606 -0.064 4.352 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.215 -0.051 3.658 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.131 -2.121 2.551 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.345 -2.120 4.582 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.170 -4.599 2.625 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -4.389 -4.597 4.662 1.00 10.00 H new ATOM 0 HH TYR A 10 -5.498 -6.466 4.140 1.00 10.00 H new ATOM 162 N SER A 11 -5.770 -1.826 0.683 1.00 10.00 N ATOM 163 CA SER A 11 -5.214 -2.915 -0.174 1.00 10.00 C ATOM 164 C SER A 11 -4.656 -2.290 -1.459 1.00 10.00 C ATOM 165 O SER A 11 -3.618 -2.691 -1.955 1.00 10.00 O ATOM 166 CB SER A 11 -6.400 -3.838 -0.474 1.00 10.00 C ATOM 167 OG SER A 11 -5.920 -5.106 -0.910 1.00 10.00 O ATOM 0 H SER A 11 -6.788 -1.764 0.693 1.00 10.00 H new ATOM 0 HA SER A 11 -4.404 -3.468 0.302 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.015 -3.958 0.418 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.034 -3.394 -1.242 1.00 10.00 H new ATOM 0 HG SER A 11 -5.964 -5.745 -0.168 1.00 10.00 H new ATOM 173 N LEU A 12 -5.330 -1.286 -1.977 1.00 10.00 N ATOM 174 CA LEU A 12 -4.842 -0.591 -3.209 1.00 10.00 C ATOM 175 C LEU A 12 -3.503 0.090 -2.907 1.00 10.00 C ATOM 176 O LEU A 12 -2.617 0.137 -3.735 1.00 10.00 O ATOM 177 CB LEU A 12 -5.918 0.453 -3.538 1.00 10.00 C ATOM 178 CG LEU A 12 -6.723 0.006 -4.762 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.905 0.956 -4.971 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.828 0.030 -6.005 1.00 10.00 C ATOM 0 H LEU A 12 -6.201 -0.919 -1.595 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.683 -1.274 -4.043 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.582 0.585 -2.684 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.452 1.419 -3.732 1.00 10.00 H new ATOM 0 HG LEU A 12 -7.092 -1.007 -4.600 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -8.478 0.638 -5.842 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -8.546 0.939 -4.089 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -7.534 1.968 -5.131 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.404 -0.289 -6.874 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.457 1.042 -6.167 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.986 -0.646 -5.860 1.00 10.00 H new ATOM 192 N HIS A 13 -3.354 0.602 -1.712 1.00 10.00 N ATOM 193 CA HIS A 13 -2.075 1.265 -1.320 1.00 10.00 C ATOM 194 C HIS A 13 -1.044 0.203 -0.928 1.00 10.00 C ATOM 195 O HIS A 13 0.134 0.343 -1.196 1.00 10.00 O ATOM 196 CB HIS A 13 -2.423 2.139 -0.110 1.00 10.00 C ATOM 197 CG HIS A 13 -1.442 3.277 -0.021 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.633 4.473 -0.694 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.253 3.408 0.650 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.581 5.266 -0.415 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.290 4.665 0.400 1.00 10.00 N ATOM 0 H HIS A 13 -4.070 0.589 -0.986 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.649 1.854 -2.132 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.438 2.525 -0.205 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.392 1.545 0.803 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.194 2.651 1.277 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.457 6.266 -0.803 1.00 10.00 H new ATOM 0 HE2 HIS A 13 1.165 5.045 0.761 1.00 10.00 H new ATOM 209 N LYS A 14 -1.484 -0.857 -0.292 1.00 10.00 N ATOM 210 CA LYS A 14 -0.547 -1.943 0.125 1.00 10.00 C ATOM 211 C LYS A 14 0.230 -2.482 -1.084 1.00 10.00 C ATOM 212 O LYS A 14 1.367 -2.890 -0.959 1.00 10.00 O ATOM 213 CB LYS A 14 -1.445 -3.027 0.733 1.00 10.00 C ATOM 214 CG LYS A 14 -0.625 -4.285 1.039 1.00 10.00 C ATOM 215 CD LYS A 14 -0.991 -5.390 0.041 1.00 10.00 C ATOM 216 CE LYS A 14 -2.408 -5.901 0.335 1.00 10.00 C ATOM 217 NZ LYS A 14 -3.197 -5.604 -0.898 1.00 10.00 N ATOM 0 H LYS A 14 -2.460 -1.015 -0.043 1.00 10.00 H new ATOM 0 HA LYS A 14 0.202 -1.592 0.835 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.908 -2.655 1.647 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.253 -3.270 0.042 1.00 10.00 H new ATOM 0 HG2 LYS A 14 0.440 -4.062 0.976 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.821 -4.621 2.057 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.936 -5.007 -0.978 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.276 -6.210 0.112 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.404 -6.969 0.552 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.834 -5.401 1.205 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -4.208 -5.553 -0.659 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -2.889 -4.694 -1.297 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -3.045 -6.358 -1.598 1.00 10.00 H new ATOM 231 N GLN A 15 -0.366 -2.471 -2.252 1.00 10.00 N ATOM 232 CA GLN A 15 0.360 -2.969 -3.466 1.00 10.00 C ATOM 233 C GLN A 15 1.582 -2.076 -3.742 1.00 10.00 C ATOM 234 O GLN A 15 2.595 -2.527 -4.242 1.00 10.00 O ATOM 235 CB GLN A 15 -0.661 -2.915 -4.615 1.00 10.00 C ATOM 236 CG GLN A 15 -0.658 -1.531 -5.279 1.00 10.00 C ATOM 237 CD GLN A 15 -1.898 -1.374 -6.167 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.648 -2.310 -6.364 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.150 -0.216 -6.712 1.00 10.00 N ATOM 0 H GLN A 15 -1.317 -2.142 -2.418 1.00 10.00 H new ATOM 0 HA GLN A 15 0.739 -3.983 -3.341 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.424 -3.679 -5.355 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.657 -3.139 -4.234 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -0.646 -0.752 -4.516 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.245 -1.407 -5.876 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.523 0.572 -6.549 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.974 -0.098 -7.301 1.00 10.00 H new ATOM 248 N ILE A 16 1.491 -0.820 -3.385 1.00 10.00 N ATOM 249 CA ILE A 16 2.641 0.112 -3.584 1.00 10.00 C ATOM 250 C ILE A 16 3.582 0.006 -2.380 1.00 10.00 C ATOM 251 O ILE A 16 4.786 0.119 -2.505 1.00 10.00 O ATOM 252 CB ILE A 16 2.019 1.514 -3.668 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.166 1.623 -4.936 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.126 2.573 -3.709 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.182 2.257 -4.590 1.00 10.00 C ATOM 0 H ILE A 16 0.664 -0.398 -2.962 1.00 10.00 H new ATOM 0 HA ILE A 16 3.221 -0.115 -4.479 1.00 10.00 H new ATOM 0 HB ILE A 16 1.393 1.679 -2.791 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.682 2.225 -5.684 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.014 0.635 -5.371 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.678 3.565 -3.769 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.731 2.502 -2.805 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.757 2.406 -4.582 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -0.790 2.335 -5.492 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.698 1.637 -3.857 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.020 3.252 -4.174 1.00 10.00 H new ATOM 267 N ASN A 17 3.028 -0.223 -1.216 1.00 10.00 N ATOM 268 CA ASN A 17 3.862 -0.355 0.016 1.00 10.00 C ATOM 269 C ASN A 17 4.703 -1.636 -0.046 1.00 10.00 C ATOM 270 O ASN A 17 5.847 -1.650 0.362 1.00 10.00 O ATOM 271 CB ASN A 17 2.860 -0.420 1.171 1.00 10.00 C ATOM 272 CG ASN A 17 2.840 0.922 1.905 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.399 1.917 1.364 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.304 0.995 3.123 1.00 10.00 N ATOM 0 H ASN A 17 2.024 -0.325 -1.066 1.00 10.00 H new ATOM 0 HA ASN A 17 4.560 0.474 0.132 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.865 -0.654 0.791 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.134 -1.219 1.860 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.296 1.886 3.619 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.674 0.161 3.578 1.00 10.00 H new ATOM 281 N ARG A 18 4.147 -2.709 -0.561 1.00 10.00 N ATOM 282 CA ARG A 18 4.924 -3.986 -0.660 1.00 10.00 C ATOM 283 C ARG A 18 6.177 -3.764 -1.516 1.00 10.00 C ATOM 284 O ARG A 18 7.278 -4.098 -1.118 1.00 10.00 O ATOM 285 CB ARG A 18 3.979 -4.988 -1.334 1.00 10.00 C ATOM 286 CG ARG A 18 2.991 -5.538 -0.300 1.00 10.00 C ATOM 287 CD ARG A 18 3.448 -6.925 0.167 1.00 10.00 C ATOM 288 NE ARG A 18 2.940 -7.872 -0.869 1.00 10.00 N ATOM 289 CZ ARG A 18 1.820 -8.516 -0.676 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.799 -9.571 0.097 1.00 10.00 N ATOM 291 NH2 ARG A 18 0.723 -8.106 -1.257 1.00 10.00 N ATOM 0 H ARG A 18 3.192 -2.755 -0.916 1.00 10.00 H new ATOM 0 HA ARG A 18 5.256 -4.345 0.314 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.438 -4.503 -2.147 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.552 -5.804 -1.774 1.00 10.00 H new ATOM 0 HG2 ARG A 18 2.926 -4.860 0.551 1.00 10.00 H new ATOM 0 HG3 ARG A 18 1.993 -5.601 -0.734 1.00 10.00 H new ATOM 0 HD2 ARG A 18 4.534 -6.975 0.248 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.043 -7.163 1.151 1.00 10.00 H new ATOM 0 HE ARG A 18 3.468 -8.017 -1.729 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.656 -9.890 0.548 1.00 10.00 H new ATOM 0 HH12 ARG A 18 0.925 -10.075 0.249 1.00 10.00 H new ATOM 0 HH21 ARG A 18 0.742 -7.284 -1.860 1.00 10.00 H new ATOM 0 HH22 ARG A 18 -0.152 -8.608 -1.107 1.00 10.00 H new ATOM 305 N GLY A 19 6.016 -3.178 -2.681 1.00 10.00 N ATOM 306 CA GLY A 19 7.192 -2.906 -3.560 1.00 10.00 C ATOM 307 C GLY A 19 8.060 -1.826 -2.908 1.00 10.00 C ATOM 308 O GLY A 19 9.273 -1.908 -2.915 1.00 10.00 O ATOM 0 H GLY A 19 5.117 -2.877 -3.058 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.772 -3.817 -3.707 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.859 -2.578 -4.545 1.00 10.00 H new ATOM 312 N LEU A 20 7.439 -0.823 -2.329 1.00 10.00 N ATOM 313 CA LEU A 20 8.217 0.263 -1.653 1.00 10.00 C ATOM 314 C LEU A 20 9.084 -0.337 -0.541 1.00 10.00 C ATOM 315 O LEU A 20 10.235 0.023 -0.376 1.00 10.00 O ATOM 316 CB LEU A 20 7.155 1.210 -1.074 1.00 10.00 C ATOM 317 CG LEU A 20 7.804 2.218 -0.119 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.905 2.992 -0.849 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.741 3.199 0.382 1.00 10.00 C ATOM 0 H LEU A 20 6.426 -0.711 -2.296 1.00 10.00 H new ATOM 0 HA LEU A 20 8.890 0.785 -2.333 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.650 1.738 -1.882 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.395 0.635 -0.545 1.00 10.00 H new ATOM 0 HG LEU A 20 8.240 1.684 0.725 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.362 3.707 -0.165 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.664 2.296 -1.206 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.474 3.525 -1.696 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.200 3.917 1.062 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.306 3.728 -0.466 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.959 2.651 0.907 1.00 10.00 H new ATOM 331 N LYS A 21 8.537 -1.259 0.210 1.00 10.00 N ATOM 332 CA LYS A 21 9.317 -1.910 1.310 1.00 10.00 C ATOM 333 C LYS A 21 10.522 -2.660 0.729 1.00 10.00 C ATOM 334 O LYS A 21 11.590 -2.669 1.306 1.00 10.00 O ATOM 335 CB LYS A 21 8.339 -2.887 1.971 1.00 10.00 C ATOM 336 CG LYS A 21 8.949 -3.434 3.265 1.00 10.00 C ATOM 337 CD LYS A 21 8.293 -4.773 3.612 1.00 10.00 C ATOM 338 CE LYS A 21 9.221 -5.580 4.527 1.00 10.00 C ATOM 339 NZ LYS A 21 9.928 -6.538 3.626 1.00 10.00 N ATOM 0 H LYS A 21 7.578 -1.592 0.109 1.00 10.00 H new ATOM 0 HA LYS A 21 9.708 -1.185 2.024 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.397 -2.383 2.187 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.113 -3.707 1.289 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.025 -3.564 3.146 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.802 -2.723 4.078 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.336 -4.603 4.106 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.086 -5.335 2.701 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.928 -4.930 5.042 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.655 -6.107 5.295 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 10.581 -7.124 4.185 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 9.231 -7.150 3.155 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 10.465 -6.009 2.910 1.00 10.00 H new ATOM 353 N LYS A 22 10.353 -3.274 -0.415 1.00 10.00 N ATOM 354 CA LYS A 22 11.485 -4.015 -1.056 1.00 10.00 C ATOM 355 C LYS A 22 12.597 -3.035 -1.447 1.00 10.00 C ATOM 356 O LYS A 22 13.770 -3.329 -1.314 1.00 10.00 O ATOM 357 CB LYS A 22 10.878 -4.675 -2.302 1.00 10.00 C ATOM 358 CG LYS A 22 11.943 -5.507 -3.027 1.00 10.00 C ATOM 359 CD LYS A 22 12.541 -4.690 -4.179 1.00 10.00 C ATOM 360 CE LYS A 22 12.560 -5.533 -5.461 1.00 10.00 C ATOM 361 NZ LYS A 22 11.196 -5.389 -6.053 1.00 10.00 N ATOM 0 H LYS A 22 9.476 -3.295 -0.936 1.00 10.00 H new ATOM 0 HA LYS A 22 11.931 -4.752 -0.388 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.041 -5.311 -2.015 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.483 -3.911 -2.972 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.728 -5.798 -2.329 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.501 -6.426 -3.411 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.955 -3.785 -4.337 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.553 -4.374 -3.926 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.327 -5.181 -6.151 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.784 -6.577 -5.241 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.139 -5.941 -6.933 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.486 -5.739 -5.379 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.012 -4.387 -6.260 1.00 10.00 H new ATOM 375 N ILE A 23 12.231 -1.868 -1.917 1.00 10.00 N ATOM 376 CA ILE A 23 13.259 -0.852 -2.309 1.00 10.00 C ATOM 377 C ILE A 23 14.002 -0.360 -1.062 1.00 10.00 C ATOM 378 O ILE A 23 15.212 -0.241 -1.058 1.00 10.00 O ATOM 379 CB ILE A 23 12.473 0.289 -2.974 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.821 -0.217 -4.271 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.417 1.451 -3.299 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.889 -0.786 -5.211 1.00 10.00 C ATOM 0 H ILE A 23 11.263 -1.574 -2.047 1.00 10.00 H new ATOM 0 HA ILE A 23 14.011 -1.258 -2.986 1.00 10.00 H new ATOM 0 HB ILE A 23 11.699 0.634 -2.288 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.082 -0.985 -4.040 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.290 0.598 -4.762 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.854 2.256 -3.770 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.873 1.817 -2.379 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.196 1.107 -3.979 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.416 -1.141 -6.126 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.611 -0.007 -5.455 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.400 -1.615 -4.721 1.00 10.00 H new ATOM 394 N VAL A 24 13.283 -0.095 -0.003 1.00 10.00 N ATOM 395 CA VAL A 24 13.941 0.367 1.261 1.00 10.00 C ATOM 396 C VAL A 24 14.695 -0.805 1.905 1.00 10.00 C ATOM 397 O VAL A 24 15.723 -0.629 2.531 1.00 10.00 O ATOM 398 CB VAL A 24 12.798 0.847 2.168 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.360 1.272 3.528 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.092 2.043 1.520 1.00 10.00 C ATOM 0 H VAL A 24 12.267 -0.178 0.044 1.00 10.00 H new ATOM 0 HA VAL A 24 14.666 1.162 1.087 1.00 10.00 H new ATOM 0 HB VAL A 24 12.087 0.032 2.305 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.546 1.612 4.168 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.860 0.424 3.996 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.075 2.083 3.389 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.282 2.381 2.166 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.806 2.854 1.379 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.685 1.745 0.553 1.00 10.00 H new ATOM 410 N LEU A 25 14.186 -1.999 1.738 1.00 10.00 N ATOM 411 CA LEU A 25 14.851 -3.207 2.314 1.00 10.00 C ATOM 412 C LEU A 25 16.183 -3.466 1.592 1.00 10.00 C ATOM 413 O LEU A 25 17.179 -3.787 2.214 1.00 10.00 O ATOM 414 CB LEU A 25 13.854 -4.351 2.070 1.00 10.00 C ATOM 415 CG LEU A 25 14.538 -5.711 2.243 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.082 -5.842 3.666 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.520 -6.825 1.984 1.00 10.00 C ATOM 0 H LEU A 25 13.328 -2.190 1.221 1.00 10.00 H new ATOM 0 HA LEU A 25 15.088 -3.098 3.372 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.019 -4.267 2.766 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.440 -4.272 1.065 1.00 10.00 H new ATOM 0 HG LEU A 25 15.363 -5.792 1.535 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.567 -6.811 3.782 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.806 -5.049 3.853 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.261 -5.759 4.378 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.003 -7.795 2.106 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.697 -6.738 2.693 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.135 -6.737 0.968 1.00 10.00 H new ATOM 429 N GLY A 26 16.204 -3.329 0.288 1.00 10.00 N ATOM 430 CA GLY A 26 17.465 -3.564 -0.480 1.00 10.00 C ATOM 431 C GLY A 26 18.496 -2.487 -0.124 1.00 10.00 C ATOM 432 O GLY A 26 19.596 -2.790 0.297 1.00 10.00 O ATOM 0 H GLY A 26 15.398 -3.063 -0.279 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.863 -4.552 -0.250 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.259 -3.544 -1.550 1.00 10.00 H new ATOM 436 N TRP A 27 18.143 -1.231 -0.289 1.00 10.00 N ATOM 437 CA TRP A 27 19.092 -0.117 0.038 1.00 10.00 C ATOM 438 C TRP A 27 20.414 -0.286 -0.735 1.00 10.00 C ATOM 439 O TRP A 27 20.440 -0.842 -1.816 1.00 10.00 O ATOM 440 CB TRP A 27 19.318 -0.222 1.553 1.00 10.00 C ATOM 441 CG TRP A 27 19.137 1.119 2.196 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.641 1.316 3.439 1.00 10.00 C ATOM 443 CD2 TRP A 27 19.442 2.445 1.664 1.00 10.00 C ATOM 444 NE1 TRP A 27 18.620 2.672 3.704 1.00 10.00 N ATOM 445 CE2 TRP A 27 19.103 3.410 2.642 1.00 10.00 C ATOM 446 CE3 TRP A 27 19.973 2.901 0.443 1.00 10.00 C ATOM 447 CZ2 TRP A 27 19.285 4.775 2.418 1.00 10.00 C ATOM 448 CZ3 TRP A 27 20.156 4.274 0.214 1.00 10.00 C ATOM 449 CH2 TRP A 27 19.813 5.209 1.200 1.00 10.00 C ATOM 0 H TRP A 27 17.233 -0.930 -0.638 1.00 10.00 H new ATOM 0 HA TRP A 27 18.697 0.859 -0.245 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.618 -0.938 1.984 1.00 10.00 H new ATOM 0 HB3 TRP A 27 20.322 -0.597 1.753 1.00 10.00 H new ATOM 0 HD1 TRP A 27 18.314 0.539 4.115 1.00 10.00 H new ATOM 0 HE1 TRP A 27 18.288 3.079 4.579 1.00 10.00 H new ATOM 0 HE3 TRP A 27 20.242 2.189 -0.324 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 19.019 5.491 3.181 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 20.563 4.612 -0.727 1.00 10.00 H new ATOM 0 HH2 TRP A 27 19.957 6.264 1.018 1.00 10.00 H new ATOM 460 N ALA A 28 21.508 0.195 -0.189 1.00 10.00 N ATOM 461 CA ALA A 28 22.822 0.066 -0.889 1.00 10.00 C ATOM 462 C ALA A 28 23.861 -0.559 0.051 1.00 10.00 C ATOM 463 O ALA A 28 24.526 -1.489 -0.371 1.00 10.00 O ATOM 464 CB ALA A 28 23.218 1.497 -1.258 1.00 10.00 C ATOM 465 OXT ALA A 28 23.972 -0.096 1.177 1.00 10.00 O ATOM 0 H ALA A 28 21.544 0.671 0.712 1.00 10.00 H new ATOM 0 HA ALA A 28 22.763 -0.576 -1.768 1.00 10.00 H new ATOM 0 HB1 ALA A 28 24.176 1.487 -1.777 1.00 10.00 H new ATOM 0 HB2 ALA A 28 22.457 1.929 -1.908 1.00 10.00 H new ATOM 0 HB3 ALA A 28 23.303 2.096 -0.351 1.00 10.00 H new TER 471 ALA A 28