USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 242 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 24 ASN :FLIP amide:sc= 0.417 F(o=-7,f=-4.8) USER MOD Set 1.2: A 28 ASN : amide:sc= -5.17! C(o=-4.8!,f=-6.4!) USER MOD Single : A 1 HIS :FLIP no HD1:sc= -0.546 F(o=-2.2,f=-0.55) USER MOD Single : A 1 HIS N :NH3+ -178:sc= 0.0495 (180deg=0.0437) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.69! C(o=-1.7!,f=-4.2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -16:sc= 0.312 USER MOD Single : A 15 LYS NZ :NH3+ 164:sc= -0.0331 (180deg=-0.279) USER MOD Single : A 16 GLN : amide:sc=-0.00936 X(o=-0.0094,f=-0.0094) USER MOD Single : A 17 MET CE :methyl -167:sc= 0 (180deg=-0.111) USER MOD Single : A 20 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.308) USER MOD Single : A 21 LYS NZ :NH3+ -165:sc=-0.00993 (180deg=-0.167) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 90:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -22.253 1.994 -2.748 1.00 0.00 N ATOM 2 CA HIS A 1 -22.328 3.036 -1.730 1.00 0.00 C ATOM 3 C HIS A 1 -21.346 2.760 -0.596 1.00 0.00 C ATOM 4 O HIS A 1 -21.055 1.606 -0.281 1.00 0.00 O ATOM 5 CB HIS A 1 -23.750 3.134 -1.176 1.00 0.00 C ATOM 6 CG HIS A 1 -24.209 1.891 -0.479 1.00 0.00 C ATOM 7 ND1 HIS A 1 -23.688 1.224 0.577 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -25.334 1.188 -0.857 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -24.499 0.142 0.816 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -25.485 0.143 -0.063 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -22.905 2.221 -3.526 1.00 0.00 H new ATOM 0 H2 HIS A 1 -21.282 1.938 -3.116 1.00 0.00 H new ATOM 0 H3 HIS A 1 -22.518 1.080 -2.329 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.060 3.985 -2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -23.803 3.971 -0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -24.435 3.356 -1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -25.989 1.451 -1.674 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.354 -0.591 1.596 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -26.235 -0.546 -0.119 1.00 0.00 H new ATOM 19 N SER A 2 -20.838 3.826 0.013 1.00 0.00 N ATOM 20 CA SER A 2 -19.884 3.699 1.109 1.00 0.00 C ATOM 21 C SER A 2 -18.622 2.975 0.649 1.00 0.00 C ATOM 22 O SER A 2 -18.092 2.119 1.357 1.00 0.00 O ATOM 23 CB SER A 2 -20.519 2.946 2.280 1.00 0.00 C ATOM 24 OG SER A 2 -21.456 3.762 2.962 1.00 0.00 O ATOM 0 H SER A 2 -21.071 4.788 -0.234 1.00 0.00 H new ATOM 0 HA SER A 2 -19.608 4.701 1.437 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.014 2.047 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.742 2.622 2.972 1.00 0.00 H new ATOM 0 HG SER A 2 -21.849 3.258 3.705 1.00 0.00 H new ATOM 30 N ASP A 3 -18.146 3.326 -0.540 1.00 0.00 N ATOM 31 CA ASP A 3 -16.946 2.712 -1.096 1.00 0.00 C ATOM 32 C ASP A 3 -15.690 3.321 -0.480 1.00 0.00 C ATOM 33 O ASP A 3 -14.592 2.783 -0.626 1.00 0.00 O ATOM 34 CB ASP A 3 -16.917 2.881 -2.615 1.00 0.00 C ATOM 35 CG ASP A 3 -17.843 1.912 -3.324 1.00 0.00 C ATOM 36 OD1 ASP A 3 -19.023 1.820 -2.923 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.389 1.246 -4.277 1.00 0.00 O ATOM 0 H ASP A 3 -18.573 4.033 -1.138 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.968 1.649 -0.858 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.201 3.902 -2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.898 2.734 -2.974 1.00 0.00 H new ATOM 42 N ALA A 4 -15.859 4.445 0.208 1.00 0.00 N ATOM 43 CA ALA A 4 -14.740 5.126 0.847 1.00 0.00 C ATOM 44 C ALA A 4 -13.948 4.169 1.732 1.00 0.00 C ATOM 45 O ALA A 4 -12.719 4.129 1.677 1.00 0.00 O ATOM 46 CB ALA A 4 -15.237 6.312 1.660 1.00 0.00 C ATOM 0 H ALA A 4 -16.761 4.904 0.337 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.074 5.491 0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.390 6.811 2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.751 7.013 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.926 5.963 2.429 1.00 0.00 H new ATOM 52 N VAL A 5 -14.661 3.401 2.550 1.00 0.00 N ATOM 53 CA VAL A 5 -14.025 2.444 3.448 1.00 0.00 C ATOM 54 C VAL A 5 -13.288 1.363 2.665 1.00 0.00 C ATOM 55 O VAL A 5 -12.198 0.938 3.049 1.00 0.00 O ATOM 56 CB VAL A 5 -15.055 1.777 4.378 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.076 0.991 3.569 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.357 0.879 5.388 1.00 0.00 C ATOM 0 H VAL A 5 -15.679 3.423 2.609 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.310 3.003 4.052 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.584 2.558 4.925 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.795 0.527 4.244 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.598 1.664 2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.567 0.218 2.994 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.100 0.416 6.037 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.801 0.103 4.862 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.670 1.474 5.990 1.00 0.00 H new ATOM 68 N PHE A 6 -13.890 0.921 1.566 1.00 0.00 N ATOM 69 CA PHE A 6 -13.291 -0.112 0.729 1.00 0.00 C ATOM 70 C PHE A 6 -11.975 0.372 0.126 1.00 0.00 C ATOM 71 O PHE A 6 -10.937 -0.275 0.271 1.00 0.00 O ATOM 72 CB PHE A 6 -14.257 -0.517 -0.387 1.00 0.00 C ATOM 73 CG PHE A 6 -15.395 -1.375 0.088 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.407 -0.837 0.866 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.451 -2.720 -0.242 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.456 -1.624 1.304 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.497 -3.511 0.193 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.500 -2.962 0.968 1.00 0.00 C ATOM 0 H PHE A 6 -14.792 1.262 1.234 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.086 -0.980 1.356 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.660 0.383 -0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.704 -1.054 -1.158 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.376 0.209 1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.668 -3.155 -0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.240 -1.192 1.908 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.530 -4.557 -0.073 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.318 -3.579 1.311 1.00 0.00 H new ATOM 88 N THR A 7 -12.025 1.515 -0.551 1.00 0.00 N ATOM 89 CA THR A 7 -10.839 2.085 -1.177 1.00 0.00 C ATOM 90 C THR A 7 -9.825 2.531 -0.130 1.00 0.00 C ATOM 91 O THR A 7 -8.618 2.371 -0.313 1.00 0.00 O ATOM 92 CB THR A 7 -11.199 3.287 -2.071 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.026 3.773 -2.734 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.823 4.405 -1.250 1.00 0.00 C ATOM 0 H THR A 7 -12.875 2.064 -0.680 1.00 0.00 H new ATOM 0 HA THR A 7 -10.399 1.301 -1.794 1.00 0.00 H new ATOM 0 HB THR A 7 -11.925 2.955 -2.813 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.263 4.536 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.069 5.242 -1.903 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.731 4.041 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.117 4.734 -0.488 1.00 0.00 H new ATOM 102 N ASP A 8 -10.322 3.091 0.968 1.00 0.00 N ATOM 103 CA ASP A 8 -9.459 3.558 2.046 1.00 0.00 C ATOM 104 C ASP A 8 -8.561 2.433 2.550 1.00 0.00 C ATOM 105 O ASP A 8 -7.402 2.658 2.895 1.00 0.00 O ATOM 106 CB ASP A 8 -10.300 4.112 3.198 1.00 0.00 C ATOM 107 CG ASP A 8 -9.604 3.977 4.538 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.375 4.189 4.593 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.290 3.662 5.533 1.00 0.00 O ATOM 0 H ASP A 8 -11.318 3.232 1.134 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.827 4.354 1.653 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.521 5.163 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.255 3.587 3.233 1.00 0.00 H new ATOM 114 N ASN A 9 -9.106 1.221 2.591 1.00 0.00 N ATOM 115 CA ASN A 9 -8.354 0.061 3.054 1.00 0.00 C ATOM 116 C ASN A 9 -7.269 -0.321 2.052 1.00 0.00 C ATOM 117 O ASN A 9 -6.146 -0.651 2.432 1.00 0.00 O ATOM 118 CB ASN A 9 -9.295 -1.125 3.281 1.00 0.00 C ATOM 119 CG ASN A 9 -8.565 -2.353 3.791 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.426 -2.616 3.405 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.220 -3.111 4.662 1.00 0.00 N ATOM 0 H ASN A 9 -10.065 1.017 2.309 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.875 0.323 3.997 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.067 -0.841 3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.801 -1.368 2.346 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.780 -3.950 5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.163 -2.854 4.954 1.00 0.00 H new ATOM 128 N TYR A 10 -7.614 -0.273 0.769 1.00 0.00 N ATOM 129 CA TYR A 10 -6.670 -0.616 -0.288 1.00 0.00 C ATOM 130 C TYR A 10 -5.526 0.391 -0.344 1.00 0.00 C ATOM 131 O TYR A 10 -4.358 0.017 -0.466 1.00 0.00 O ATOM 132 CB TYR A 10 -7.385 -0.669 -1.640 1.00 0.00 C ATOM 133 CG TYR A 10 -8.600 -1.569 -1.648 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.605 -2.767 -0.945 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.741 -1.221 -2.359 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.713 -3.593 -0.950 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.854 -2.040 -2.369 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.835 -3.225 -1.662 1.00 0.00 C ATOM 139 OH TYR A 10 -11.940 -4.044 -1.670 1.00 0.00 O ATOM 0 H TYR A 10 -8.539 -0.000 0.437 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.254 -1.599 -0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.689 0.340 -1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.683 -1.014 -2.399 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.728 -3.058 -0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.759 -0.294 -2.914 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.700 -4.522 -0.399 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.734 -1.754 -2.927 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.644 -3.638 -2.218 1.00 0.00 H new ATOM 149 N THR A 11 -5.868 1.673 -0.254 1.00 0.00 N ATOM 150 CA THR A 11 -4.871 2.735 -0.295 1.00 0.00 C ATOM 151 C THR A 11 -3.842 2.566 0.816 1.00 0.00 C ATOM 152 O THR A 11 -2.640 2.700 0.587 1.00 0.00 O ATOM 153 CB THR A 11 -5.525 4.124 -0.166 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.365 4.164 0.993 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.344 4.453 -1.405 1.00 0.00 C ATOM 0 H THR A 11 -6.829 2.000 -0.152 1.00 0.00 H new ATOM 0 HA THR A 11 -4.373 2.664 -1.262 1.00 0.00 H new ATOM 0 HB THR A 11 -4.734 4.867 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.547 3.250 1.297 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.796 5.438 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.695 4.450 -2.281 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.128 3.706 -1.532 1.00 0.00 H new ATOM 163 N ARG A 12 -4.320 2.269 2.020 1.00 0.00 N ATOM 164 CA ARG A 12 -3.440 2.082 3.168 1.00 0.00 C ATOM 165 C ARG A 12 -2.638 0.791 3.032 1.00 0.00 C ATOM 166 O ARG A 12 -1.456 0.744 3.376 1.00 0.00 O ATOM 167 CB ARG A 12 -4.254 2.055 4.462 1.00 0.00 C ATOM 168 CG ARG A 12 -4.731 3.427 4.911 1.00 0.00 C ATOM 169 CD ARG A 12 -5.212 3.406 6.353 1.00 0.00 C ATOM 170 NE ARG A 12 -5.493 4.748 6.856 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.747 5.016 8.132 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.756 4.040 9.029 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.993 6.263 8.513 1.00 0.00 N ATOM 0 H ARG A 12 -5.312 2.153 2.226 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.744 2.921 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.119 1.406 4.324 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.648 1.614 5.253 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.919 4.147 4.808 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.540 3.763 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.112 2.796 6.426 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.456 2.935 6.981 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.494 5.522 6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.568 3.080 8.740 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.951 4.249 10.008 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.987 7.017 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.188 6.468 9.493 1.00 0.00 H new ATOM 187 N LEU A 13 -3.287 -0.253 2.529 1.00 0.00 N ATOM 188 CA LEU A 13 -2.634 -1.545 2.348 1.00 0.00 C ATOM 189 C LEU A 13 -1.498 -1.444 1.335 1.00 0.00 C ATOM 190 O LEU A 13 -0.453 -2.074 1.495 1.00 0.00 O ATOM 191 CB LEU A 13 -3.650 -2.592 1.889 1.00 0.00 C ATOM 192 CG LEU A 13 -3.079 -3.956 1.500 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.960 -4.853 2.722 1.00 0.00 C ATOM 194 CD2 LEU A 13 -3.946 -4.613 0.436 1.00 0.00 C ATOM 0 H LEU A 13 -4.265 -0.230 2.239 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.215 -1.850 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.376 -2.739 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.194 -2.191 1.034 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.082 -3.807 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.552 -5.819 2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.297 -4.388 3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.945 -4.996 3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.525 -5.583 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.956 -4.749 0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.979 -3.978 -0.449 1.00 0.00 H new ATOM 206 N ARG A 14 -1.710 -0.645 0.294 1.00 0.00 N ATOM 207 CA ARG A 14 -0.703 -0.460 -0.744 1.00 0.00 C ATOM 208 C ARG A 14 0.587 0.105 -0.157 1.00 0.00 C ATOM 209 O ARG A 14 1.685 -0.255 -0.581 1.00 0.00 O ATOM 210 CB ARG A 14 -1.231 0.473 -1.836 1.00 0.00 C ATOM 211 CG ARG A 14 -0.652 0.188 -3.212 1.00 0.00 C ATOM 212 CD ARG A 14 -1.102 1.225 -4.230 1.00 0.00 C ATOM 213 NE ARG A 14 -2.361 0.853 -4.871 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.112 1.701 -5.563 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.733 2.964 -5.704 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.245 1.287 -6.117 1.00 0.00 N ATOM 0 H ARG A 14 -2.570 -0.116 0.147 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.486 -1.434 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.317 0.386 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.005 1.504 -1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.437 0.180 -3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.962 -0.804 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.218 2.190 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.330 1.346 -4.990 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.681 -0.112 -4.782 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.863 3.286 -5.280 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.312 3.614 -6.236 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.539 0.316 -6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.821 1.940 -6.648 1.00 0.00 H new ATOM 230 N LYS A 15 0.446 0.993 0.821 1.00 0.00 N ATOM 231 CA LYS A 15 1.598 1.608 1.468 1.00 0.00 C ATOM 232 C LYS A 15 2.495 0.550 2.103 1.00 0.00 C ATOM 233 O LYS A 15 3.721 0.644 2.039 1.00 0.00 O ATOM 234 CB LYS A 15 1.139 2.607 2.533 1.00 0.00 C ATOM 235 CG LYS A 15 2.259 3.093 3.436 1.00 0.00 C ATOM 236 CD LYS A 15 3.347 3.798 2.644 1.00 0.00 C ATOM 237 CE LYS A 15 2.855 5.120 2.075 1.00 0.00 C ATOM 238 NZ LYS A 15 2.530 6.099 3.148 1.00 0.00 N ATOM 0 H LYS A 15 -0.456 1.303 1.183 1.00 0.00 H new ATOM 0 HA LYS A 15 2.171 2.136 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.683 3.466 2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.366 2.143 3.145 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.854 3.773 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.688 2.247 3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.209 3.976 3.287 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.683 3.153 1.832 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.618 5.540 1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.970 4.945 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.462 7.053 2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.622 5.845 3.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.279 6.084 3.870 1.00 0.00 H new ATOM 252 N GLN A 16 1.877 -0.456 2.712 1.00 0.00 N ATOM 253 CA GLN A 16 2.620 -1.532 3.357 1.00 0.00 C ATOM 254 C GLN A 16 3.419 -2.331 2.332 1.00 0.00 C ATOM 255 O GLN A 16 4.596 -2.625 2.541 1.00 0.00 O ATOM 256 CB GLN A 16 1.667 -2.458 4.113 1.00 0.00 C ATOM 257 CG GLN A 16 1.219 -1.905 5.456 1.00 0.00 C ATOM 258 CD GLN A 16 2.294 -2.017 6.520 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.510 -3.086 7.091 1.00 0.00 O ATOM 260 NE2 GLN A 16 2.974 -0.909 6.793 1.00 0.00 N ATOM 0 H GLN A 16 0.863 -0.549 2.772 1.00 0.00 H new ATOM 0 HA GLN A 16 3.317 -1.084 4.066 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.789 -2.645 3.495 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.156 -3.419 4.270 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.937 -0.859 5.338 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.329 -2.440 5.786 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.762 -0.045 6.295 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.709 -0.923 7.501 1.00 0.00 H new ATOM 269 N MET A 17 2.771 -2.681 1.226 1.00 0.00 N ATOM 270 CA MET A 17 3.422 -3.446 0.169 1.00 0.00 C ATOM 271 C MET A 17 4.474 -2.602 -0.544 1.00 0.00 C ATOM 272 O MET A 17 5.529 -3.105 -0.929 1.00 0.00 O ATOM 273 CB MET A 17 2.386 -3.947 -0.839 1.00 0.00 C ATOM 274 CG MET A 17 1.326 -4.848 -0.225 1.00 0.00 C ATOM 275 SD MET A 17 1.832 -6.577 -0.169 1.00 0.00 S ATOM 276 CE MET A 17 1.615 -7.048 -1.884 1.00 0.00 C ATOM 0 H MET A 17 1.796 -2.447 1.038 1.00 0.00 H new ATOM 0 HA MET A 17 3.917 -4.302 0.627 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.898 -3.090 -1.303 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.897 -4.491 -1.633 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.105 -4.505 0.786 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.404 -4.762 -0.800 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.662 -8.133 -1.972 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.646 -6.697 -2.238 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.405 -6.600 -2.487 1.00 0.00 H new ATOM 286 N ALA A 18 4.180 -1.317 -0.715 1.00 0.00 N ATOM 287 CA ALA A 18 5.102 -0.405 -1.380 1.00 0.00 C ATOM 288 C ALA A 18 6.294 -0.081 -0.485 1.00 0.00 C ATOM 289 O ALA A 18 7.406 0.133 -0.969 1.00 0.00 O ATOM 290 CB ALA A 18 4.380 0.873 -1.784 1.00 0.00 C ATOM 0 H ALA A 18 3.311 -0.885 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 18 5.478 -0.897 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.080 1.545 -2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.565 0.630 -2.466 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.977 1.359 -0.896 1.00 0.00 H new ATOM 296 N VAL A 19 6.054 -0.045 0.822 1.00 0.00 N ATOM 297 CA VAL A 19 7.108 0.253 1.784 1.00 0.00 C ATOM 298 C VAL A 19 8.215 -0.794 1.728 1.00 0.00 C ATOM 299 O VAL A 19 9.400 -0.460 1.683 1.00 0.00 O ATOM 300 CB VAL A 19 6.555 0.322 3.220 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.619 -0.095 4.223 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.041 1.721 3.525 1.00 0.00 C ATOM 0 H VAL A 19 5.139 -0.218 1.239 1.00 0.00 H new ATOM 0 HA VAL A 19 7.517 1.226 1.513 1.00 0.00 H new ATOM 0 HB VAL A 19 5.720 -0.374 3.304 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.210 -0.040 5.232 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.935 -1.117 4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.477 0.573 4.142 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.654 1.752 4.543 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.856 2.438 3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.245 1.976 2.826 1.00 0.00 H new ATOM 312 N LYS A 20 7.823 -2.063 1.730 1.00 0.00 N ATOM 313 CA LYS A 20 8.781 -3.161 1.677 1.00 0.00 C ATOM 314 C LYS A 20 9.526 -3.169 0.346 1.00 0.00 C ATOM 315 O LYS A 20 10.735 -3.394 0.302 1.00 0.00 O ATOM 316 CB LYS A 20 8.066 -4.499 1.882 1.00 0.00 C ATOM 317 CG LYS A 20 7.943 -4.906 3.340 1.00 0.00 C ATOM 318 CD LYS A 20 6.688 -5.726 3.587 1.00 0.00 C ATOM 319 CE LYS A 20 5.445 -4.849 3.612 1.00 0.00 C ATOM 320 NZ LYS A 20 4.392 -5.406 4.505 1.00 0.00 N ATOM 0 H LYS A 20 6.847 -2.357 1.768 1.00 0.00 H new ATOM 0 HA LYS A 20 9.506 -3.017 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.069 -4.439 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.605 -5.276 1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.820 -5.484 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.925 -4.015 3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.586 -6.481 2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.779 -6.257 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.714 -3.847 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.049 -4.751 2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.453 -5.163 4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.489 -6.440 4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.497 -5.004 5.459 1.00 0.00 H new ATOM 334 N LYS A 21 8.796 -2.922 -0.736 1.00 0.00 N ATOM 335 CA LYS A 21 9.388 -2.898 -2.069 1.00 0.00 C ATOM 336 C LYS A 21 10.378 -1.745 -2.204 1.00 0.00 C ATOM 337 O LYS A 21 11.439 -1.893 -2.810 1.00 0.00 O ATOM 338 CB LYS A 21 8.295 -2.773 -3.133 1.00 0.00 C ATOM 339 CG LYS A 21 7.568 -4.077 -3.413 1.00 0.00 C ATOM 340 CD LYS A 21 8.418 -5.021 -4.247 1.00 0.00 C ATOM 341 CE LYS A 21 8.471 -4.586 -5.703 1.00 0.00 C ATOM 342 NZ LYS A 21 7.169 -4.802 -6.394 1.00 0.00 N ATOM 0 H LYS A 21 7.793 -2.736 -0.716 1.00 0.00 H new ATOM 0 HA LYS A 21 9.925 -3.835 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.571 -2.024 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.741 -2.409 -4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.306 -4.558 -2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.634 -3.869 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.429 -5.057 -3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.012 -6.031 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.740 -3.531 -5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.253 -5.142 -6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.307 -4.739 -7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.799 -5.743 -6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.490 -4.075 -6.091 1.00 0.00 H new ATOM 356 N TYR A 22 10.023 -0.598 -1.635 1.00 0.00 N ATOM 357 CA TYR A 22 10.880 0.581 -1.693 1.00 0.00 C ATOM 358 C TYR A 22 12.162 0.363 -0.895 1.00 0.00 C ATOM 359 O TYR A 22 13.266 0.531 -1.412 1.00 0.00 O ATOM 360 CB TYR A 22 10.135 1.805 -1.159 1.00 0.00 C ATOM 361 CG TYR A 22 9.081 2.334 -2.106 1.00 0.00 C ATOM 362 CD1 TYR A 22 9.388 2.614 -3.432 1.00 0.00 C ATOM 363 CD2 TYR A 22 7.779 2.551 -1.674 1.00 0.00 C ATOM 364 CE1 TYR A 22 8.428 3.098 -4.300 1.00 0.00 C ATOM 365 CE2 TYR A 22 6.812 3.033 -2.536 1.00 0.00 C ATOM 366 CZ TYR A 22 7.142 3.305 -3.847 1.00 0.00 C ATOM 367 OH TYR A 22 6.183 3.786 -4.709 1.00 0.00 O ATOM 0 H TYR A 22 9.148 -0.459 -1.129 1.00 0.00 H new ATOM 0 HA TYR A 22 11.148 0.753 -2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.663 1.547 -0.211 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.855 2.596 -0.952 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.394 2.451 -3.790 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.518 2.340 -0.648 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.683 3.313 -5.327 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.804 3.196 -2.185 1.00 0.00 H new ATOM 0 HH TYR A 22 5.331 3.874 -4.234 1.00 0.00 H new ATOM 377 N LEU A 23 12.006 -0.014 0.370 1.00 0.00 N ATOM 378 CA LEU A 23 13.150 -0.257 1.242 1.00 0.00 C ATOM 379 C LEU A 23 14.052 -1.344 0.666 1.00 0.00 C ATOM 380 O LEU A 23 15.275 -1.273 0.780 1.00 0.00 O ATOM 381 CB LEU A 23 12.674 -0.661 2.639 1.00 0.00 C ATOM 382 CG LEU A 23 11.792 -1.907 2.713 1.00 0.00 C ATOM 383 CD1 LEU A 23 12.639 -3.167 2.620 1.00 0.00 C ATOM 384 CD2 LEU A 23 10.974 -1.906 3.997 1.00 0.00 C ATOM 0 H LEU A 23 11.099 -0.158 0.814 1.00 0.00 H new ATOM 0 HA LEU A 23 13.725 0.667 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.550 -0.823 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.123 0.175 3.069 1.00 0.00 H new ATOM 0 HG LEU A 23 11.104 -1.893 1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.994 -4.044 2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.180 -3.173 1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.351 -3.189 3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.352 -2.800 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.645 -1.896 4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.339 -1.021 4.023 1.00 0.00 H new ATOM 396 N ASN A 24 13.441 -2.347 0.046 1.00 0.00 N ATOM 397 CA ASN A 24 14.189 -3.448 -0.550 1.00 0.00 C ATOM 398 C ASN A 24 15.003 -2.967 -1.747 1.00 0.00 C ATOM 399 O ASN A 24 16.114 -3.440 -1.986 1.00 0.00 O ATOM 400 CB ASN A 24 13.237 -4.565 -0.981 1.00 0.00 C ATOM 401 CG ASN A 24 13.964 -5.723 -1.638 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.089 -5.669 -2.959 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 14.409 -6.653 -0.966 1.00 0.00 N flip ATOM 0 H ASN A 24 12.429 -2.421 -0.057 1.00 0.00 H new ATOM 0 HA ASN A 24 14.876 -3.836 0.202 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.691 -4.929 -0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.499 -4.162 -1.675 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.290 -6.653 0.047 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.897 -7.424 -1.422 1.00 0.00 H new ATOM 410 N SER A 25 14.442 -2.024 -2.497 1.00 0.00 N ATOM 411 CA SER A 25 15.113 -1.481 -3.672 1.00 0.00 C ATOM 412 C SER A 25 16.315 -0.633 -3.267 1.00 0.00 C ATOM 413 O SER A 25 17.402 -0.768 -3.830 1.00 0.00 O ATOM 414 CB SER A 25 14.139 -0.642 -4.501 1.00 0.00 C ATOM 415 OG SER A 25 13.028 -1.416 -4.919 1.00 0.00 O ATOM 0 H SER A 25 13.524 -1.620 -2.312 1.00 0.00 H new ATOM 0 HA SER A 25 15.466 -2.317 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.793 0.208 -3.912 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.653 -0.238 -5.373 1.00 0.00 H new ATOM 0 HG SER A 25 12.322 -1.368 -4.241 1.00 0.00 H new ATOM 421 N ILE A 26 16.111 0.242 -2.288 1.00 0.00 N ATOM 422 CA ILE A 26 17.177 1.111 -1.806 1.00 0.00 C ATOM 423 C ILE A 26 18.250 0.312 -1.074 1.00 0.00 C ATOM 424 O ILE A 26 19.429 0.668 -1.097 1.00 0.00 O ATOM 425 CB ILE A 26 16.632 2.201 -0.865 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.911 3.286 -1.668 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.762 2.805 -0.044 1.00 0.00 C ATOM 428 CD1 ILE A 26 15.145 2.749 -2.856 1.00 0.00 C ATOM 0 H ILE A 26 15.217 0.368 -1.813 1.00 0.00 H new ATOM 0 HA ILE A 26 17.617 1.586 -2.683 1.00 0.00 H new ATOM 0 HB ILE A 26 15.916 1.745 -0.182 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.222 3.816 -1.011 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.642 4.015 -2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.361 3.574 0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.235 2.025 0.552 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.500 3.249 -0.712 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.659 3.573 -3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.833 2.244 -3.534 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.390 2.042 -2.513 1.00 0.00 H new ATOM 440 N LEU A 27 17.834 -0.770 -0.426 1.00 0.00 N ATOM 441 CA LEU A 27 18.760 -1.623 0.312 1.00 0.00 C ATOM 442 C LEU A 27 19.493 -2.573 -0.629 1.00 0.00 C ATOM 443 O LEU A 27 20.698 -2.784 -0.498 1.00 0.00 O ATOM 444 CB LEU A 27 18.008 -2.422 1.378 1.00 0.00 C ATOM 445 CG LEU A 27 17.309 -1.601 2.463 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.096 -2.347 2.998 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.277 -1.275 3.592 1.00 0.00 C ATOM 0 H LEU A 27 16.862 -1.078 -0.396 1.00 0.00 H new ATOM 0 HA LEU A 27 19.496 -0.983 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.261 -3.040 0.880 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.713 -3.099 1.860 1.00 0.00 H new ATOM 0 HG LEU A 27 16.969 -0.665 2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.611 -1.748 3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.393 -2.530 2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.413 -3.299 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.763 -0.691 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.647 -2.201 4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.115 -0.700 3.198 1.00 0.00 H new ATOM 459 N ASN A 28 18.758 -3.142 -1.578 1.00 0.00 N ATOM 460 CA ASN A 28 19.339 -4.068 -2.543 1.00 0.00 C ATOM 461 C ASN A 28 19.963 -3.315 -3.714 1.00 0.00 C ATOM 462 O ASN A 28 20.817 -3.846 -4.423 1.00 0.00 O ATOM 463 CB ASN A 28 18.273 -5.039 -3.056 1.00 0.00 C ATOM 464 CG ASN A 28 17.570 -4.522 -4.296 1.00 0.00 C ATOM 465 OD1 ASN A 28 18.208 -4.224 -5.306 1.00 0.00 O ATOM 466 ND2 ASN A 28 16.249 -4.413 -4.225 1.00 0.00 N ATOM 0 H ASN A 28 17.759 -2.978 -1.700 1.00 0.00 H new ATOM 0 HA ASN A 28 20.123 -4.633 -2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.737 -6.000 -3.279 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.537 -5.215 -2.271 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.722 -4.071 -5.028 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.761 -4.672 -3.367 1.00 0.00 H new ATOM 473 N GLY A 29 19.530 -2.073 -3.909 1.00 0.00 N ATOM 474 CA GLY A 29 20.057 -1.266 -4.995 1.00 0.00 C ATOM 475 C GLY A 29 21.553 -1.434 -5.169 1.00 0.00 C ATOM 476 O GLY A 29 22.083 -1.237 -6.262 1.00 0.00 O ATOM 0 H GLY A 29 18.824 -1.611 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.554 -1.538 -5.923 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.832 -0.216 -4.806 1.00 0.00 H new TER 480 GLY A 29