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 Single : A 1 SER N :NH3+ -140:sc= 0.372 (180deg=0.0519) USER MOD Single : A 1 SER OG : rot 180:sc= 0.154 USER MOD Single : A 3 ASN : amide:sc= 0.248 K(o=0.25,f=-1.9!) 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 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.149 K(o=-0.15,f=-1.4) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0.552 (180deg=0.548) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.649 -0.146 3.139 1.00 10.00 N ATOM 2 CA SER A 1 -23.566 0.784 2.408 1.00 10.00 C ATOM 3 C SER A 1 -23.007 2.215 2.412 1.00 10.00 C ATOM 4 O SER A 1 -23.040 2.899 1.406 1.00 10.00 O ATOM 5 CB SER A 1 -24.903 0.722 3.159 1.00 10.00 C ATOM 6 OG SER A 1 -24.667 0.651 4.561 1.00 10.00 O ATOM 0 H1 SER A 1 -22.595 -1.052 2.630 1.00 10.00 H new ATOM 0 H2 SER A 1 -21.700 0.276 3.196 1.00 10.00 H new ATOM 0 H3 SER A 1 -23.014 -0.309 4.099 1.00 10.00 H new ATOM 0 HA SER A 1 -23.678 0.496 1.363 1.00 10.00 H new ATOM 0 HB2 SER A 1 -25.502 1.602 2.926 1.00 10.00 H new ATOM 0 HB3 SER A 1 -25.474 -0.147 2.833 1.00 10.00 H new ATOM 0 HG SER A 1 -25.524 0.613 5.035 1.00 10.00 H new ATOM 14 N GLY A 2 -22.497 2.673 3.531 1.00 10.00 N ATOM 15 CA GLY A 2 -21.938 4.057 3.594 1.00 10.00 C ATOM 16 C GLY A 2 -20.499 4.050 3.075 1.00 10.00 C ATOM 17 O GLY A 2 -20.243 4.361 1.926 1.00 10.00 O ATOM 0 H GLY A 2 -22.445 2.146 4.403 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -22.548 4.735 2.997 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -21.964 4.425 4.620 1.00 10.00 H new ATOM 21 N ASN A 3 -19.557 3.692 3.911 1.00 10.00 N ATOM 22 CA ASN A 3 -18.129 3.659 3.466 1.00 10.00 C ATOM 23 C ASN A 3 -17.787 2.286 2.873 1.00 10.00 C ATOM 24 O ASN A 3 -18.415 1.290 3.184 1.00 10.00 O ATOM 25 CB ASN A 3 -17.299 3.931 4.728 1.00 10.00 C ATOM 26 CG ASN A 3 -17.479 2.790 5.737 1.00 10.00 C ATOM 27 OD1 ASN A 3 -18.479 2.724 6.423 1.00 10.00 O ATOM 28 ND2 ASN A 3 -16.548 1.884 5.853 1.00 10.00 N ATOM 0 H ASN A 3 -19.714 3.421 4.882 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.927 4.396 2.689 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -16.246 4.031 4.465 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -17.606 4.875 5.177 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -16.660 1.120 6.520 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -15.708 1.939 5.277 1.00 10.00 H new ATOM 35 N TYR A 4 -16.796 2.231 2.017 1.00 10.00 N ATOM 36 CA TYR A 4 -16.406 0.928 1.391 1.00 10.00 C ATOM 37 C TYR A 4 -15.038 1.057 0.706 1.00 10.00 C ATOM 38 O TYR A 4 -14.073 0.440 1.113 1.00 10.00 O ATOM 39 CB TYR A 4 -17.504 0.640 0.360 1.00 10.00 C ATOM 40 CG TYR A 4 -17.158 -0.603 -0.428 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.157 -1.855 0.198 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.839 -0.502 -1.789 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.838 -3.004 -0.533 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.520 -1.651 -2.520 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.520 -2.902 -1.893 1.00 10.00 C ATOM 46 OH TYR A 4 -16.207 -4.035 -2.615 1.00 10.00 O ATOM 0 H TYR A 4 -16.239 3.034 1.724 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.317 0.126 2.124 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.462 0.507 0.863 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.614 1.490 -0.314 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.403 -1.934 1.247 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.839 0.463 -2.273 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.837 -3.969 -0.049 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.274 -1.573 -3.569 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.013 -3.788 -3.543 1.00 10.00 H new ATOM 56 N VAL A 5 -14.956 1.855 -0.335 1.00 10.00 N ATOM 57 CA VAL A 5 -13.659 2.030 -1.062 1.00 10.00 C ATOM 58 C VAL A 5 -12.575 2.543 -0.108 1.00 10.00 C ATOM 59 O VAL A 5 -11.464 2.053 -0.120 1.00 10.00 O ATOM 60 CB VAL A 5 -13.951 3.053 -2.167 1.00 10.00 C ATOM 61 CG1 VAL A 5 -12.640 3.625 -2.712 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.704 2.362 -3.304 1.00 10.00 C ATOM 0 H VAL A 5 -15.736 2.394 -0.712 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.288 1.091 -1.473 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.553 3.863 -1.755 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -12.858 4.350 -3.496 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -12.094 4.115 -1.906 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -12.034 2.818 -3.123 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.915 3.084 -4.093 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.094 1.553 -3.706 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -15.641 1.955 -2.925 1.00 10.00 H new ATOM 72 N LEU A 6 -12.888 3.513 0.725 1.00 10.00 N ATOM 73 CA LEU A 6 -11.862 4.034 1.686 1.00 10.00 C ATOM 74 C LEU A 6 -11.237 2.864 2.449 1.00 10.00 C ATOM 75 O LEU A 6 -10.048 2.843 2.704 1.00 10.00 O ATOM 76 CB LEU A 6 -12.624 4.963 2.637 1.00 10.00 C ATOM 77 CG LEU A 6 -11.627 5.771 3.475 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.009 6.877 2.617 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.353 6.397 4.668 1.00 10.00 C ATOM 0 H LEU A 6 -13.802 3.962 0.780 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.052 4.564 1.185 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.265 5.636 2.068 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.273 4.379 3.289 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.838 5.110 3.834 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -10.301 7.449 3.216 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -10.490 6.432 1.768 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -11.796 7.539 2.255 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.644 6.972 5.264 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -13.143 7.056 4.308 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.789 5.609 5.282 1.00 10.00 H new ATOM 91 N ASP A 7 -12.026 1.872 2.778 1.00 10.00 N ATOM 92 CA ASP A 7 -11.477 0.680 3.481 1.00 10.00 C ATOM 93 C ASP A 7 -10.641 -0.129 2.488 1.00 10.00 C ATOM 94 O ASP A 7 -9.515 -0.488 2.758 1.00 10.00 O ATOM 95 CB ASP A 7 -12.701 -0.125 3.925 1.00 10.00 C ATOM 96 CG ASP A 7 -12.358 -0.929 5.177 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.744 -1.977 5.035 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.715 -0.488 6.256 1.00 10.00 O ATOM 0 H ASP A 7 -13.028 1.839 2.588 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.843 0.939 4.329 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.536 0.546 4.129 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.018 -0.795 3.126 1.00 10.00 H new ATOM 103 N LEU A 8 -11.198 -0.403 1.332 1.00 10.00 N ATOM 104 CA LEU A 8 -10.463 -1.183 0.284 1.00 10.00 C ATOM 105 C LEU A 8 -9.156 -0.483 -0.114 1.00 10.00 C ATOM 106 O LEU A 8 -8.177 -1.136 -0.423 1.00 10.00 O ATOM 107 CB LEU A 8 -11.419 -1.258 -0.907 1.00 10.00 C ATOM 108 CG LEU A 8 -11.895 -2.702 -1.072 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.285 -2.856 -0.451 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.960 -3.050 -2.561 1.00 10.00 C ATOM 0 H LEU A 8 -12.140 -0.117 1.067 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.181 -2.172 0.646 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.271 -0.596 -0.749 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.918 -0.921 -1.814 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.198 -3.374 -0.571 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.624 -3.885 -0.569 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.239 -2.608 0.609 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -13.983 -2.185 -0.951 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.299 -4.079 -2.680 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.657 -2.378 -3.062 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.970 -2.941 -3.004 1.00 10.00 H new ATOM 122 N ILE A 9 -9.128 0.835 -0.097 1.00 10.00 N ATOM 123 CA ILE A 9 -7.867 1.572 -0.458 1.00 10.00 C ATOM 124 C ILE A 9 -6.681 0.980 0.318 1.00 10.00 C ATOM 125 O ILE A 9 -5.562 0.976 -0.158 1.00 10.00 O ATOM 126 CB ILE A 9 -8.110 3.034 -0.050 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.035 3.706 -1.071 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.778 3.793 -0.006 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.485 5.070 -0.543 1.00 10.00 C ATOM 0 H ILE A 9 -9.920 1.429 0.150 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.632 1.492 -1.519 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.572 3.053 0.937 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.516 3.827 -2.022 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.903 3.074 -1.260 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.958 4.828 0.284 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.115 3.323 0.721 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.312 3.768 -0.991 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.142 5.544 -1.272 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -10.021 4.938 0.397 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.612 5.702 -0.377 1.00 10.00 H new ATOM 141 N TYR A 10 -6.930 0.465 1.500 1.00 10.00 N ATOM 142 CA TYR A 10 -5.830 -0.156 2.305 1.00 10.00 C ATOM 143 C TYR A 10 -5.125 -1.234 1.463 1.00 10.00 C ATOM 144 O TYR A 10 -3.912 -1.323 1.444 1.00 10.00 O ATOM 145 CB TYR A 10 -6.523 -0.763 3.550 1.00 10.00 C ATOM 146 CG TYR A 10 -6.592 -2.278 3.452 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.471 -3.050 3.780 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.770 -2.907 3.023 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.525 -4.444 3.678 1.00 10.00 C ATOM 150 CE2 TYR A 10 -7.824 -4.302 2.925 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.700 -5.070 3.251 1.00 10.00 C ATOM 152 OH TYR A 10 -6.751 -6.445 3.147 1.00 10.00 O ATOM 0 H TYR A 10 -7.849 0.448 1.942 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.065 0.561 2.602 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.977 -0.478 4.449 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.529 -0.355 3.645 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.563 -2.568 4.112 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.636 -2.314 2.768 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.658 -5.037 3.929 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.733 -4.786 2.598 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.640 -6.717 2.838 1.00 10.00 H new ATOM 162 N SER A 11 -5.886 -2.037 0.752 1.00 10.00 N ATOM 163 CA SER A 11 -5.276 -3.095 -0.108 1.00 10.00 C ATOM 164 C SER A 11 -4.534 -2.425 -1.267 1.00 10.00 C ATOM 165 O SER A 11 -3.449 -2.830 -1.637 1.00 10.00 O ATOM 166 CB SER A 11 -6.456 -3.929 -0.619 1.00 10.00 C ATOM 167 OG SER A 11 -5.969 -5.120 -1.228 1.00 10.00 O ATOM 0 H SER A 11 -6.905 -2.002 0.733 1.00 10.00 H new ATOM 0 HA SER A 11 -4.558 -3.718 0.425 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.124 -4.177 0.206 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.038 -3.352 -1.338 1.00 10.00 H new ATOM 0 HG SER A 11 -6.724 -5.654 -1.553 1.00 10.00 H new ATOM 173 N LEU A 12 -5.109 -1.380 -1.819 1.00 10.00 N ATOM 174 CA LEU A 12 -4.441 -0.645 -2.934 1.00 10.00 C ATOM 175 C LEU A 12 -3.123 -0.049 -2.430 1.00 10.00 C ATOM 176 O LEU A 12 -2.098 -0.138 -3.080 1.00 10.00 O ATOM 177 CB LEU A 12 -5.425 0.470 -3.325 1.00 10.00 C ATOM 178 CG LEU A 12 -6.055 0.159 -4.685 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.070 1.247 -5.038 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.965 0.115 -5.762 1.00 10.00 C ATOM 0 H LEU A 12 -6.016 -1.006 -1.541 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.207 -1.288 -3.783 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.203 0.562 -2.567 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.905 1.427 -3.366 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.556 -0.808 -4.636 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.519 1.026 -6.006 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.849 1.279 -4.276 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.567 2.213 -5.083 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.417 -0.107 -6.729 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.462 1.081 -5.810 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.240 -0.660 -5.514 1.00 10.00 H new ATOM 192 N HIS A 13 -3.152 0.543 -1.263 1.00 10.00 N ATOM 193 CA HIS A 13 -1.911 1.139 -0.681 1.00 10.00 C ATOM 194 C HIS A 13 -0.947 0.029 -0.253 1.00 10.00 C ATOM 195 O HIS A 13 0.252 0.145 -0.421 1.00 10.00 O ATOM 196 CB HIS A 13 -2.375 1.944 0.536 1.00 10.00 C ATOM 197 CG HIS A 13 -1.416 3.077 0.771 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.350 2.968 1.650 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.342 4.344 0.246 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.315 4.138 1.627 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.247 5.011 0.787 1.00 10.00 N ATOM 0 H HIS A 13 -3.987 0.640 -0.685 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.383 1.766 -1.399 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.380 2.331 0.370 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.422 1.302 1.416 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.029 4.759 -0.477 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.196 4.346 2.216 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.060 5.962 0.585 1.00 10.00 H new ATOM 209 N LYS A 14 -1.464 -1.047 0.293 1.00 10.00 N ATOM 210 CA LYS A 14 -0.586 -2.180 0.723 1.00 10.00 C ATOM 211 C LYS A 14 0.249 -2.671 -0.466 1.00 10.00 C ATOM 212 O LYS A 14 1.382 -3.083 -0.311 1.00 10.00 O ATOM 213 CB LYS A 14 -1.552 -3.269 1.208 1.00 10.00 C ATOM 214 CG LYS A 14 -0.782 -4.557 1.520 1.00 10.00 C ATOM 215 CD LYS A 14 -0.928 -5.535 0.349 1.00 10.00 C ATOM 216 CE LYS A 14 -1.056 -6.966 0.885 1.00 10.00 C ATOM 217 NZ LYS A 14 0.267 -7.603 0.623 1.00 10.00 N ATOM 0 H LYS A 14 -2.460 -1.188 0.459 1.00 10.00 H new ATOM 0 HA LYS A 14 0.118 -1.894 1.505 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.080 -2.927 2.098 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.306 -3.463 0.445 1.00 10.00 H new ATOM 0 HG2 LYS A 14 0.271 -4.332 1.691 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.164 -5.009 2.435 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.806 -5.279 -0.244 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.064 -5.459 -0.311 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.290 -6.968 1.950 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.859 -7.505 0.381 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 0.253 -8.585 0.964 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 0.460 -7.594 -0.399 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 1.012 -7.074 1.121 1.00 10.00 H new ATOM 231 N GLN A 15 -0.302 -2.608 -1.654 1.00 10.00 N ATOM 232 CA GLN A 15 0.458 -3.045 -2.866 1.00 10.00 C ATOM 233 C GLN A 15 1.568 -2.032 -3.151 1.00 10.00 C ATOM 234 O GLN A 15 2.696 -2.392 -3.432 1.00 10.00 O ATOM 235 CB GLN A 15 -0.568 -3.068 -4.004 1.00 10.00 C ATOM 236 CG GLN A 15 0.002 -3.842 -5.197 1.00 10.00 C ATOM 237 CD GLN A 15 -0.904 -3.648 -6.416 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.952 -4.254 -6.510 1.00 10.00 O ATOM 239 NE2 GLN A 15 -0.545 -2.820 -7.360 1.00 10.00 N ATOM 0 H GLN A 15 -1.248 -2.272 -1.836 1.00 10.00 H new ATOM 0 HA GLN A 15 0.927 -4.021 -2.743 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.493 -3.534 -3.664 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.816 -2.050 -4.304 1.00 10.00 H new ATOM 0 HG2 GLN A 15 1.010 -3.493 -5.421 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.078 -4.902 -4.953 1.00 10.00 H new ATOM 0 HE21 GLN A 15 0.335 -2.310 -7.283 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -1.145 -2.684 -8.174 1.00 10.00 H new ATOM 248 N ILE A 16 1.254 -0.765 -3.043 1.00 10.00 N ATOM 249 CA ILE A 16 2.287 0.294 -3.266 1.00 10.00 C ATOM 250 C ILE A 16 3.353 0.184 -2.172 1.00 10.00 C ATOM 251 O ILE A 16 4.534 0.338 -2.419 1.00 10.00 O ATOM 252 CB ILE A 16 1.531 1.629 -3.161 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.535 1.757 -4.325 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.525 2.796 -3.208 1.00 10.00 C ATOM 255 CD1 ILE A 16 1.289 1.855 -5.654 1.00 10.00 C ATOM 0 H ILE A 16 0.324 -0.417 -2.809 1.00 10.00 H new ATOM 0 HA ILE A 16 2.789 0.203 -4.229 1.00 10.00 H new ATOM 0 HB ILE A 16 0.988 1.655 -2.216 1.00 10.00 H new ATOM 0 HG12 ILE A 16 -0.132 0.895 -4.339 1.00 10.00 H new ATOM 0 HG13 ILE A 16 -0.088 2.640 -4.185 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.983 3.739 -3.133 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.224 2.712 -2.376 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.075 2.768 -4.148 1.00 10.00 H new ATOM 0 HD11 ILE A 16 0.574 1.945 -6.472 1.00 10.00 H new ATOM 0 HD12 ILE A 16 1.938 2.731 -5.641 1.00 10.00 H new ATOM 0 HD13 ILE A 16 1.893 0.959 -5.797 1.00 10.00 H new ATOM 267 N ASN A 17 2.930 -0.105 -0.967 1.00 10.00 N ATOM 268 CA ASN A 17 3.889 -0.257 0.170 1.00 10.00 C ATOM 269 C ASN A 17 4.735 -1.520 -0.031 1.00 10.00 C ATOM 270 O ASN A 17 5.914 -1.531 0.258 1.00 10.00 O ATOM 271 CB ASN A 17 3.011 -0.389 1.422 1.00 10.00 C ATOM 272 CG ASN A 17 3.321 0.750 2.400 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.649 1.847 1.993 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.224 0.536 3.685 1.00 10.00 N ATOM 0 H ASN A 17 1.950 -0.244 -0.720 1.00 10.00 H new ATOM 0 HA ASN A 17 4.578 0.584 0.249 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.958 -0.363 1.142 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.190 -1.351 1.902 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.423 1.289 4.344 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.949 -0.384 4.029 1.00 10.00 H new ATOM 281 N ARG A 18 4.140 -2.580 -0.535 1.00 10.00 N ATOM 282 CA ARG A 18 4.908 -3.846 -0.770 1.00 10.00 C ATOM 283 C ARG A 18 6.133 -3.560 -1.651 1.00 10.00 C ATOM 284 O ARG A 18 7.222 -4.030 -1.381 1.00 10.00 O ATOM 285 CB ARG A 18 3.926 -4.783 -1.486 1.00 10.00 C ATOM 286 CG ARG A 18 4.607 -6.121 -1.798 1.00 10.00 C ATOM 287 CD ARG A 18 4.679 -6.976 -0.528 1.00 10.00 C ATOM 288 NE ARG A 18 4.701 -8.391 -1.008 1.00 10.00 N ATOM 289 CZ ARG A 18 4.970 -9.363 -0.174 1.00 10.00 C ATOM 290 NH1 ARG A 18 4.206 -9.557 0.871 1.00 10.00 N ATOM 291 NH2 ARG A 18 6.001 -10.141 -0.387 1.00 10.00 N ATOM 0 H ARG A 18 3.154 -2.621 -0.793 1.00 10.00 H new ATOM 0 HA ARG A 18 5.279 -4.286 0.156 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.049 -4.950 -0.861 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.577 -4.320 -2.409 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.052 -6.650 -2.573 1.00 10.00 H new ATOM 0 HG3 ARG A 18 5.610 -5.947 -2.187 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.571 -6.744 0.053 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.821 -6.793 0.119 1.00 10.00 H new ATOM 0 HE ARG A 18 4.506 -8.600 -1.987 1.00 10.00 H new ATOM 0 HH11 ARG A 18 3.402 -8.951 1.035 1.00 10.00 H new ATOM 0 HH12 ARG A 18 4.415 -10.314 1.522 1.00 10.00 H new ATOM 0 HH21 ARG A 18 6.594 -9.989 -1.203 1.00 10.00 H new ATOM 0 HH22 ARG A 18 6.211 -10.899 0.263 1.00 10.00 H new ATOM 305 N GLY A 19 5.964 -2.779 -2.691 1.00 10.00 N ATOM 306 CA GLY A 19 7.118 -2.441 -3.575 1.00 10.00 C ATOM 307 C GLY A 19 7.968 -1.364 -2.894 1.00 10.00 C ATOM 308 O GLY A 19 9.182 -1.390 -2.956 1.00 10.00 O ATOM 0 H GLY A 19 5.074 -2.362 -2.964 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.719 -3.330 -3.766 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.761 -2.084 -4.541 1.00 10.00 H new ATOM 312 N LEU A 20 7.329 -0.424 -2.235 1.00 10.00 N ATOM 313 CA LEU A 20 8.079 0.662 -1.529 1.00 10.00 C ATOM 314 C LEU A 20 9.012 0.063 -0.471 1.00 10.00 C ATOM 315 O LEU A 20 10.176 0.409 -0.392 1.00 10.00 O ATOM 316 CB LEU A 20 6.989 1.527 -0.878 1.00 10.00 C ATOM 317 CG LEU A 20 7.622 2.577 0.041 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.457 3.554 -0.791 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.517 3.347 0.769 1.00 10.00 C ATOM 0 H LEU A 20 6.314 -0.364 -2.157 1.00 10.00 H new ATOM 0 HA LEU A 20 8.710 1.242 -2.202 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.396 2.019 -1.649 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.308 0.897 -0.306 1.00 10.00 H new ATOM 0 HG LEU A 20 8.264 2.080 0.768 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.906 4.300 -0.135 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.244 3.008 -1.312 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.817 4.051 -1.520 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.965 4.095 1.423 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.876 3.841 0.039 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.922 2.654 1.364 1.00 10.00 H new ATOM 331 N LYS A 21 8.512 -0.836 0.336 1.00 10.00 N ATOM 332 CA LYS A 21 9.371 -1.466 1.388 1.00 10.00 C ATOM 333 C LYS A 21 10.417 -2.394 0.753 1.00 10.00 C ATOM 334 O LYS A 21 11.433 -2.684 1.348 1.00 10.00 O ATOM 335 CB LYS A 21 8.412 -2.249 2.300 1.00 10.00 C ATOM 336 CG LYS A 21 7.801 -3.437 1.544 1.00 10.00 C ATOM 337 CD LYS A 21 8.168 -4.747 2.250 1.00 10.00 C ATOM 338 CE LYS A 21 9.283 -5.459 1.474 1.00 10.00 C ATOM 339 NZ LYS A 21 8.613 -6.074 0.290 1.00 10.00 N ATOM 0 H LYS A 21 7.546 -1.163 0.314 1.00 10.00 H new ATOM 0 HA LYS A 21 9.928 -0.718 1.953 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.948 -2.607 3.179 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.620 -1.590 2.656 1.00 10.00 H new ATOM 0 HG2 LYS A 21 6.717 -3.331 1.496 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.166 -3.452 0.517 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.495 -4.542 3.269 1.00 10.00 H new ATOM 0 HD3 LYS A 21 7.292 -5.391 2.320 1.00 10.00 H new ATOM 0 HE2 LYS A 21 10.057 -4.756 1.166 1.00 10.00 H new ATOM 0 HE3 LYS A 21 9.767 -6.217 2.089 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 9.312 -6.606 -0.267 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.863 -6.719 0.612 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.197 -5.326 -0.301 1.00 10.00 H new ATOM 353 N LYS A 22 10.179 -2.850 -0.454 1.00 10.00 N ATOM 354 CA LYS A 22 11.165 -3.750 -1.133 1.00 10.00 C ATOM 355 C LYS A 22 12.363 -2.932 -1.626 1.00 10.00 C ATOM 356 O LYS A 22 13.501 -3.347 -1.507 1.00 10.00 O ATOM 357 CB LYS A 22 10.404 -4.366 -2.312 1.00 10.00 C ATOM 358 CG LYS A 22 11.242 -5.484 -2.944 1.00 10.00 C ATOM 359 CD LYS A 22 11.957 -4.950 -4.191 1.00 10.00 C ATOM 360 CE LYS A 22 11.366 -5.603 -5.448 1.00 10.00 C ATOM 361 NZ LYS A 22 10.288 -4.678 -5.905 1.00 10.00 N ATOM 0 H LYS A 22 9.343 -2.637 -0.999 1.00 10.00 H new ATOM 0 HA LYS A 22 11.556 -4.518 -0.465 1.00 10.00 H new ATOM 0 HB2 LYS A 22 9.448 -4.764 -1.972 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.184 -3.599 -3.055 1.00 10.00 H new ATOM 0 HG2 LYS A 22 11.972 -5.855 -2.225 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.602 -6.325 -3.212 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.849 -3.867 -4.248 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.025 -5.161 -4.128 1.00 10.00 H new ATOM 0 HE2 LYS A 22 12.126 -5.732 -6.218 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.967 -6.593 -5.226 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 9.841 -5.063 -6.761 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 9.574 -4.580 -5.155 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 10.697 -3.746 -6.117 1.00 10.00 H new ATOM 375 N ILE A 23 12.109 -1.766 -2.168 1.00 10.00 N ATOM 376 CA ILE A 23 13.227 -0.901 -2.660 1.00 10.00 C ATOM 377 C ILE A 23 14.182 -0.590 -1.501 1.00 10.00 C ATOM 378 O ILE A 23 15.388 -0.621 -1.651 1.00 10.00 O ATOM 379 CB ILE A 23 12.553 0.377 -3.182 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.755 0.053 -4.450 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.619 1.428 -3.513 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.520 0.953 -4.520 1.00 10.00 C ATOM 0 H ILE A 23 11.175 -1.375 -2.291 1.00 10.00 H new ATOM 0 HA ILE A 23 13.817 -1.380 -3.441 1.00 10.00 H new ATOM 0 HB ILE A 23 11.884 0.767 -2.415 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.377 0.203 -5.332 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.455 -0.995 -4.446 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.136 2.332 -3.883 1.00 10.00 H new ATOM 0 HG22 ILE A 23 14.190 1.663 -2.615 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.290 1.037 -4.277 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.953 0.723 -5.422 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.895 0.781 -3.644 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.832 1.997 -4.544 1.00 10.00 H new ATOM 394 N VAL A 24 13.640 -0.318 -0.343 1.00 10.00 N ATOM 395 CA VAL A 24 14.500 -0.028 0.848 1.00 10.00 C ATOM 396 C VAL A 24 15.027 -1.345 1.430 1.00 10.00 C ATOM 397 O VAL A 24 16.133 -1.415 1.932 1.00 10.00 O ATOM 398 CB VAL A 24 13.588 0.685 1.856 1.00 10.00 C ATOM 399 CG1 VAL A 24 14.419 1.158 3.053 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.926 1.900 1.195 1.00 10.00 C ATOM 0 H VAL A 24 12.636 -0.284 -0.168 1.00 10.00 H new ATOM 0 HA VAL A 24 15.363 0.588 0.596 1.00 10.00 H new ATOM 0 HB VAL A 24 12.818 -0.010 2.191 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.771 1.664 3.768 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.888 0.299 3.533 1.00 10.00 H new ATOM 0 HG13 VAL A 24 15.190 1.848 2.711 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.281 2.400 1.917 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.695 2.593 0.855 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.331 1.571 0.343 1.00 10.00 H new ATOM 410 N LEU A 25 14.237 -2.388 1.357 1.00 10.00 N ATOM 411 CA LEU A 25 14.669 -3.718 1.891 1.00 10.00 C ATOM 412 C LEU A 25 15.890 -4.230 1.113 1.00 10.00 C ATOM 413 O LEU A 25 16.815 -4.772 1.687 1.00 10.00 O ATOM 414 CB LEU A 25 13.458 -4.640 1.682 1.00 10.00 C ATOM 415 CG LEU A 25 13.855 -6.103 1.898 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.313 -6.308 3.344 1.00 10.00 C ATOM 417 CD2 LEU A 25 12.649 -7.003 1.616 1.00 10.00 C ATOM 0 H LEU A 25 13.303 -2.375 0.947 1.00 10.00 H new ATOM 0 HA LEU A 25 14.964 -3.671 2.939 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.662 -4.367 2.374 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.063 -4.509 0.675 1.00 10.00 H new ATOM 0 HG LEU A 25 14.671 -6.358 1.222 1.00 10.00 H new ATOM 0 HD11 LEU A 25 14.594 -7.351 3.492 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.171 -5.668 3.548 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.500 -6.052 4.023 1.00 10.00 H new ATOM 0 HD21 LEU A 25 12.929 -8.045 1.769 1.00 10.00 H new ATOM 0 HD22 LEU A 25 11.835 -6.743 2.292 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.323 -6.862 0.585 1.00 10.00 H new ATOM 429 N GLY A 26 15.896 -4.062 -0.188 1.00 10.00 N ATOM 430 CA GLY A 26 17.053 -4.533 -1.005 1.00 10.00 C ATOM 431 C GLY A 26 18.245 -3.598 -0.783 1.00 10.00 C ATOM 432 O GLY A 26 19.189 -3.938 -0.096 1.00 10.00 O ATOM 0 H GLY A 26 15.146 -3.618 -0.718 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.319 -5.552 -0.725 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.783 -4.552 -2.061 1.00 10.00 H new ATOM 436 N TRP A 27 18.205 -2.421 -1.357 1.00 10.00 N ATOM 437 CA TRP A 27 19.332 -1.453 -1.183 1.00 10.00 C ATOM 438 C TRP A 27 18.785 -0.022 -1.106 1.00 10.00 C ATOM 439 O TRP A 27 18.152 0.457 -2.028 1.00 10.00 O ATOM 440 CB TRP A 27 20.209 -1.631 -2.427 1.00 10.00 C ATOM 441 CG TRP A 27 21.496 -2.293 -2.044 1.00 10.00 C ATOM 442 CD1 TRP A 27 21.692 -3.631 -1.979 1.00 10.00 C ATOM 443 CD2 TRP A 27 22.763 -1.676 -1.675 1.00 10.00 C ATOM 444 NE1 TRP A 27 22.998 -3.874 -1.592 1.00 10.00 N ATOM 445 CE2 TRP A 27 23.699 -2.702 -1.393 1.00 10.00 C ATOM 446 CE3 TRP A 27 23.190 -0.341 -1.557 1.00 10.00 C ATOM 447 CZ2 TRP A 27 25.008 -2.411 -1.008 1.00 10.00 C ATOM 448 CZ3 TRP A 27 24.508 -0.046 -1.170 1.00 10.00 C ATOM 449 CH2 TRP A 27 25.414 -1.080 -0.897 1.00 10.00 C ATOM 0 H TRP A 27 17.438 -2.088 -1.941 1.00 10.00 H new ATOM 0 HA TRP A 27 19.894 -1.630 -0.266 1.00 10.00 H new ATOM 0 HB2 TRP A 27 19.686 -2.233 -3.170 1.00 10.00 H new ATOM 0 HB3 TRP A 27 20.409 -0.662 -2.885 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.950 -4.386 -2.194 1.00 10.00 H new ATOM 0 HE1 TRP A 27 23.394 -4.806 -1.469 1.00 10.00 H new ATOM 0 HE3 TRP A 27 22.500 0.463 -1.765 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 25.703 -3.210 -0.797 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 24.825 0.983 -1.082 1.00 10.00 H new ATOM 0 HH2 TRP A 27 26.426 -0.847 -0.601 1.00 10.00 H new ATOM 460 N ALA A 28 19.024 0.660 -0.011 1.00 10.00 N ATOM 461 CA ALA A 28 18.518 2.060 0.135 1.00 10.00 C ATOM 462 C ALA A 28 19.689 3.045 0.273 1.00 10.00 C ATOM 463 O ALA A 28 20.598 2.761 1.039 1.00 10.00 O ATOM 464 CB ALA A 28 17.671 2.046 1.410 1.00 10.00 C ATOM 465 OXT ALA A 28 19.653 4.070 -0.389 1.00 10.00 O ATOM 0 H ALA A 28 19.549 0.306 0.789 1.00 10.00 H new ATOM 0 HA ALA A 28 17.942 2.380 -0.733 1.00 10.00 H new ATOM 0 HB1 ALA A 28 17.263 3.041 1.587 1.00 10.00 H new ATOM 0 HB2 ALA A 28 16.854 1.334 1.296 1.00 10.00 H new ATOM 0 HB3 ALA A 28 18.292 1.753 2.256 1.00 10.00 H new TER 471 ALA A 28