USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=10 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 Single : A 1 HIS : no HD1:sc= -0.0804 X(o=-0.08,f=-0.33) USER MOD Single : A 1 HIS N :NH3+ 134:sc= 0.0407 (180deg=-0.19) 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 :FLIP amide:sc= 0.877 F(o=0,f=0.88) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 66:sc= 1.12 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.8 X(o=-1.8,f=-2.2) USER MOD Single : A 17 MET CE :methyl -152:sc= -0.207 (180deg=-0.868) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.156 (180deg=-0.604) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -8.95! C(o=-9!,f=-12!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -24.098 3.204 -1.198 1.00 0.00 N ATOM 2 CA HIS A 1 -22.896 2.603 -0.632 1.00 0.00 C ATOM 3 C HIS A 1 -21.659 3.421 -0.990 1.00 0.00 C ATOM 4 O HIS A 1 -21.379 3.660 -2.165 1.00 0.00 O ATOM 5 CB HIS A 1 -22.734 1.167 -1.133 1.00 0.00 C ATOM 6 CG HIS A 1 -22.958 1.018 -2.606 1.00 0.00 C ATOM 7 ND1 HIS A 1 -24.204 0.815 -3.161 1.00 0.00 N ATOM 8 CD2 HIS A 1 -22.087 1.044 -3.641 1.00 0.00 C ATOM 9 CE1 HIS A 1 -24.089 0.721 -4.473 1.00 0.00 C ATOM 10 NE2 HIS A 1 -22.814 0.857 -4.791 1.00 0.00 N ATOM 0 H1 HIS A 1 -24.677 2.466 -1.647 1.00 0.00 H new ATOM 0 H2 HIS A 1 -24.646 3.662 -0.442 1.00 0.00 H new ATOM 0 H3 HIS A 1 -23.829 3.913 -1.909 1.00 0.00 H new ATOM 0 HA HIS A 1 -23.002 2.592 0.453 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -21.731 0.817 -0.889 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -23.435 0.524 -0.600 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.018 1.186 -3.575 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.900 0.560 -5.168 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.432 0.828 -5.736 1.00 0.00 H new ATOM 19 N SER A 2 -20.923 3.850 0.031 1.00 0.00 N ATOM 20 CA SER A 2 -19.719 4.646 -0.176 1.00 0.00 C ATOM 21 C SER A 2 -18.532 3.754 -0.525 1.00 0.00 C ATOM 22 O SER A 2 -18.334 2.700 0.080 1.00 0.00 O ATOM 23 CB SER A 2 -19.404 5.468 1.075 1.00 0.00 C ATOM 24 OG SER A 2 -20.092 6.707 1.058 1.00 0.00 O ATOM 0 H SER A 2 -21.140 3.660 1.009 1.00 0.00 H new ATOM 0 HA SER A 2 -19.900 5.323 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.685 4.904 1.965 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.330 5.646 1.136 1.00 0.00 H new ATOM 0 HG SER A 2 -19.875 7.213 1.869 1.00 0.00 H new ATOM 30 N ASP A 3 -17.744 4.185 -1.504 1.00 0.00 N ATOM 31 CA ASP A 3 -16.575 3.427 -1.934 1.00 0.00 C ATOM 32 C ASP A 3 -15.307 3.964 -1.277 1.00 0.00 C ATOM 33 O ASP A 3 -14.268 3.304 -1.278 1.00 0.00 O ATOM 34 CB ASP A 3 -16.437 3.481 -3.457 1.00 0.00 C ATOM 35 CG ASP A 3 -15.061 3.054 -3.929 1.00 0.00 C ATOM 36 OD1 ASP A 3 -14.538 2.050 -3.401 1.00 0.00 O ATOM 37 OD2 ASP A 3 -14.506 3.723 -4.826 1.00 0.00 O ATOM 0 H ASP A 3 -17.894 5.055 -2.015 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.712 2.390 -1.626 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.190 2.836 -3.910 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.637 4.496 -3.801 1.00 0.00 H new ATOM 42 N ALA A 4 -15.401 5.165 -0.717 1.00 0.00 N ATOM 43 CA ALA A 4 -14.262 5.790 -0.055 1.00 0.00 C ATOM 44 C ALA A 4 -13.599 4.827 0.924 1.00 0.00 C ATOM 45 O ALA A 4 -12.385 4.626 0.887 1.00 0.00 O ATOM 46 CB ALA A 4 -14.700 7.058 0.664 1.00 0.00 C ATOM 0 H ALA A 4 -16.254 5.725 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.529 6.052 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.840 7.514 1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.121 7.759 -0.057 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.454 6.811 1.411 1.00 0.00 H new ATOM 52 N VAL A 5 -14.404 4.234 1.800 1.00 0.00 N ATOM 53 CA VAL A 5 -13.896 3.291 2.789 1.00 0.00 C ATOM 54 C VAL A 5 -13.274 2.071 2.117 1.00 0.00 C ATOM 55 O VAL A 5 -12.251 1.556 2.566 1.00 0.00 O ATOM 56 CB VAL A 5 -15.010 2.825 3.745 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.233 2.373 2.960 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.504 1.710 4.648 1.00 0.00 C ATOM 0 H VAL A 5 -15.411 4.390 1.845 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.132 3.815 3.363 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.302 3.667 4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.010 2.047 3.652 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.607 3.202 2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.960 1.545 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.304 1.393 5.317 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.184 0.865 4.038 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.661 2.073 5.236 1.00 0.00 H new ATOM 68 N PHE A 6 -13.900 1.615 1.037 1.00 0.00 N ATOM 69 CA PHE A 6 -13.409 0.455 0.302 1.00 0.00 C ATOM 70 C PHE A 6 -12.001 0.705 -0.230 1.00 0.00 C ATOM 71 O PHE A 6 -11.079 -0.071 0.029 1.00 0.00 O ATOM 72 CB PHE A 6 -14.352 0.121 -0.856 1.00 0.00 C ATOM 73 CG PHE A 6 -15.510 -0.747 -0.455 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.465 -0.283 0.436 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.643 -2.027 -0.968 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.532 -1.080 0.807 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.708 -2.827 -0.601 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.653 -2.354 0.288 1.00 0.00 C ATOM 0 H PHE A 6 -14.748 2.031 0.652 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.375 -0.391 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.734 1.049 -1.282 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.787 -0.381 -1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.375 0.712 0.845 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.906 -2.404 -1.662 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.270 -0.707 1.502 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.801 -3.822 -1.009 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.485 -2.979 0.577 1.00 0.00 H new ATOM 88 N THR A 7 -11.840 1.793 -0.976 1.00 0.00 N ATOM 89 CA THR A 7 -10.546 2.145 -1.546 1.00 0.00 C ATOM 90 C THR A 7 -9.553 2.536 -0.458 1.00 0.00 C ATOM 91 O THR A 7 -8.370 2.206 -0.536 1.00 0.00 O ATOM 92 CB THR A 7 -10.672 3.306 -2.551 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.415 3.532 -3.199 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.124 4.580 -1.853 1.00 0.00 C ATOM 0 H THR A 7 -12.591 2.446 -1.200 1.00 0.00 H new ATOM 0 HA THR A 7 -10.180 1.260 -2.067 1.00 0.00 H new ATOM 0 HB THR A 7 -11.420 3.033 -3.295 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.504 4.270 -3.837 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.206 5.385 -2.583 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.095 4.414 -1.386 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.396 4.855 -1.090 1.00 0.00 H new ATOM 102 N ASP A 8 -10.042 3.240 0.557 1.00 0.00 N ATOM 103 CA ASP A 8 -9.198 3.675 1.664 1.00 0.00 C ATOM 104 C ASP A 8 -8.491 2.486 2.307 1.00 0.00 C ATOM 105 O ASP A 8 -7.292 2.536 2.578 1.00 0.00 O ATOM 106 CB ASP A 8 -10.032 4.415 2.710 1.00 0.00 C ATOM 107 CG ASP A 8 -10.100 5.907 2.447 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.324 6.294 1.281 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.929 6.687 3.407 1.00 0.00 O ATOM 0 H ASP A 8 -11.019 3.522 0.636 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.443 4.354 1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.042 4.005 2.722 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.606 4.242 3.698 1.00 0.00 H new ATOM 114 N ASN A 9 -9.243 1.417 2.550 1.00 0.00 N ATOM 115 CA ASN A 9 -8.689 0.216 3.164 1.00 0.00 C ATOM 116 C ASN A 9 -7.587 -0.380 2.294 1.00 0.00 C ATOM 117 O ASN A 9 -6.570 -0.855 2.800 1.00 0.00 O ATOM 118 CB ASN A 9 -9.791 -0.821 3.392 1.00 0.00 C ATOM 119 CG ASN A 9 -10.498 -0.630 4.719 1.00 0.00 C ATOM 120 OD1 ASN A 9 -10.255 -1.541 5.655 1.00 0.00 O flip ATOM 121 ND2 ASN A 9 -11.254 0.324 4.902 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.237 1.358 2.331 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.258 0.495 4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.519 -0.758 2.583 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.359 -1.821 3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.412 1.000 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.723 0.438 5.801 1.00 0.00 H new ATOM 128 N TYR A 10 -7.795 -0.351 0.982 1.00 0.00 N ATOM 129 CA TYR A 10 -6.821 -0.890 0.041 1.00 0.00 C ATOM 130 C TYR A 10 -5.598 0.017 -0.057 1.00 0.00 C ATOM 131 O TYR A 10 -4.468 -0.454 -0.191 1.00 0.00 O ATOM 132 CB TYR A 10 -7.455 -1.061 -1.340 1.00 0.00 C ATOM 133 CG TYR A 10 -8.772 -1.803 -1.314 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.954 -2.906 -0.489 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.833 -1.403 -2.116 1.00 0.00 C ATOM 136 CE1 TYR A 10 -10.155 -3.588 -0.463 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.039 -2.078 -2.095 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.194 -3.170 -1.267 1.00 0.00 C ATOM 139 OH TYR A 10 -12.393 -3.845 -1.244 1.00 0.00 O ATOM 0 H TYR A 10 -8.630 0.040 0.546 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.499 -1.864 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.610 -0.077 -1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.759 -1.596 -1.986 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.143 -3.236 0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.714 -0.550 -2.767 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.279 -4.444 0.184 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.855 -1.752 -2.723 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.019 -3.421 -1.868 1.00 0.00 H new ATOM 149 N THR A 11 -5.832 1.324 0.012 1.00 0.00 N ATOM 150 CA THR A 11 -4.753 2.300 -0.069 1.00 0.00 C ATOM 151 C THR A 11 -3.791 2.155 1.105 1.00 0.00 C ATOM 152 O THR A 11 -2.574 2.132 0.923 1.00 0.00 O ATOM 153 CB THR A 11 -5.298 3.740 -0.097 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.237 3.888 -1.167 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.167 4.744 -0.266 1.00 0.00 C ATOM 0 H THR A 11 -6.761 1.731 0.124 1.00 0.00 H new ATOM 0 HA THR A 11 -4.219 2.104 -0.999 1.00 0.00 H new ATOM 0 HB THR A 11 -5.796 3.934 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.029 3.339 -0.986 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.577 5.754 -0.283 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.469 4.649 0.566 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.644 4.549 -1.202 1.00 0.00 H new ATOM 163 N ARG A 12 -4.346 2.056 2.309 1.00 0.00 N ATOM 164 CA ARG A 12 -3.536 1.913 3.513 1.00 0.00 C ATOM 165 C ARG A 12 -2.694 0.642 3.455 1.00 0.00 C ATOM 166 O ARG A 12 -1.508 0.655 3.785 1.00 0.00 O ATOM 167 CB ARG A 12 -4.431 1.889 4.754 1.00 0.00 C ATOM 168 CG ARG A 12 -5.461 0.772 4.741 1.00 0.00 C ATOM 169 CD ARG A 12 -6.181 0.662 6.076 1.00 0.00 C ATOM 170 NE ARG A 12 -7.388 1.483 6.116 1.00 0.00 N ATOM 171 CZ ARG A 12 -8.343 1.342 7.029 1.00 0.00 C ATOM 172 NH1 ARG A 12 -8.231 0.418 7.973 1.00 0.00 N ATOM 173 NH2 ARG A 12 -9.412 2.127 6.999 1.00 0.00 N ATOM 0 H ARG A 12 -5.352 2.072 2.476 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.865 2.770 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.806 1.785 5.641 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.946 2.846 4.838 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.187 0.954 3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.970 -0.174 4.512 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.445 -0.379 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.508 0.968 6.877 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.504 2.204 5.404 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.410 -0.187 8.000 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.966 0.312 8.673 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.501 2.840 6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.145 2.018 7.700 1.00 0.00 H new ATOM 187 N LEU A 13 -3.316 -0.454 3.034 1.00 0.00 N ATOM 188 CA LEU A 13 -2.624 -1.735 2.932 1.00 0.00 C ATOM 189 C LEU A 13 -1.555 -1.691 1.845 1.00 0.00 C ATOM 190 O LEU A 13 -0.485 -2.283 1.990 1.00 0.00 O ATOM 191 CB LEU A 13 -3.624 -2.854 2.637 1.00 0.00 C ATOM 192 CG LEU A 13 -3.031 -4.253 2.460 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.745 -4.886 3.812 1.00 0.00 C ATOM 194 CD2 LEU A 13 -3.971 -5.131 1.646 1.00 0.00 C ATOM 0 H LEU A 13 -4.298 -0.482 2.758 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.136 -1.935 3.886 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.350 -2.889 3.449 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.171 -2.596 1.731 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.090 -4.162 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.324 -5.881 3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.034 -4.268 4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.672 -4.964 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.533 -6.123 1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.928 -5.215 2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.126 -4.685 0.663 1.00 0.00 H new ATOM 206 N ARG A 14 -1.851 -0.986 0.759 1.00 0.00 N ATOM 207 CA ARG A 14 -0.915 -0.865 -0.352 1.00 0.00 C ATOM 208 C ARG A 14 0.396 -0.233 0.108 1.00 0.00 C ATOM 209 O ARG A 14 1.473 -0.605 -0.357 1.00 0.00 O ATOM 210 CB ARG A 14 -1.530 -0.028 -1.476 1.00 0.00 C ATOM 211 CG ARG A 14 -0.961 -0.341 -2.850 1.00 0.00 C ATOM 212 CD ARG A 14 -1.400 -1.714 -3.335 1.00 0.00 C ATOM 213 NE ARG A 14 -2.657 -1.655 -4.077 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.102 -2.642 -4.848 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.396 -3.757 -4.977 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.255 -2.514 -5.491 1.00 0.00 N ATOM 0 H ARG A 14 -2.732 -0.490 0.624 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.704 -1.866 -0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.607 -0.193 -1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.372 1.028 -1.259 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.286 0.418 -3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.128 -0.298 -2.813 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.623 -2.140 -3.970 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.514 -2.381 -2.481 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.224 -0.811 -3.999 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.509 -3.859 -4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.740 -4.513 -5.569 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.801 -1.658 -5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.596 -3.272 -6.083 1.00 0.00 H new ATOM 230 N LYS A 15 0.296 0.724 1.024 1.00 0.00 N ATOM 231 CA LYS A 15 1.472 1.407 1.549 1.00 0.00 C ATOM 232 C LYS A 15 2.413 0.421 2.234 1.00 0.00 C ATOM 233 O LYS A 15 3.625 0.454 2.019 1.00 0.00 O ATOM 234 CB LYS A 15 1.055 2.500 2.535 1.00 0.00 C ATOM 235 CG LYS A 15 2.221 3.118 3.288 1.00 0.00 C ATOM 236 CD LYS A 15 2.790 4.316 2.548 1.00 0.00 C ATOM 237 CE LYS A 15 3.896 3.904 1.588 1.00 0.00 C ATOM 238 NZ LYS A 15 4.180 4.964 0.581 1.00 0.00 N ATOM 0 H LYS A 15 -0.588 1.044 1.418 1.00 0.00 H new ATOM 0 HA LYS A 15 2.000 1.864 0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.527 3.284 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.351 2.080 3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.892 3.425 4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.002 2.371 3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.994 4.815 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.180 5.037 3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.803 3.686 2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.609 2.985 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.939 4.645 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.321 5.155 0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.478 5.834 1.067 1.00 0.00 H new ATOM 252 N GLN A 16 1.848 -0.455 3.059 1.00 0.00 N ATOM 253 CA GLN A 16 2.638 -1.450 3.774 1.00 0.00 C ATOM 254 C GLN A 16 3.367 -2.369 2.800 1.00 0.00 C ATOM 255 O GLN A 16 4.558 -2.637 2.958 1.00 0.00 O ATOM 256 CB GLN A 16 1.741 -2.275 4.698 1.00 0.00 C ATOM 257 CG GLN A 16 1.466 -1.607 6.036 1.00 0.00 C ATOM 258 CD GLN A 16 0.938 -0.194 5.885 1.00 0.00 C ATOM 259 OE1 GLN A 16 -0.271 0.035 5.916 1.00 0.00 O ATOM 260 NE2 GLN A 16 1.844 0.762 5.722 1.00 0.00 N ATOM 0 H GLN A 16 0.847 -0.496 3.249 1.00 0.00 H new ATOM 0 HA GLN A 16 3.381 -0.925 4.374 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.793 -2.465 4.195 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.209 -3.244 4.874 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.744 -2.203 6.594 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.384 -1.587 6.623 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.836 0.526 5.702 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.548 1.732 5.616 1.00 0.00 H new ATOM 269 N MET A 17 2.645 -2.848 1.793 1.00 0.00 N ATOM 270 CA MET A 17 3.224 -3.737 0.792 1.00 0.00 C ATOM 271 C MET A 17 4.215 -2.987 -0.092 1.00 0.00 C ATOM 272 O MET A 17 5.238 -3.537 -0.499 1.00 0.00 O ATOM 273 CB MET A 17 2.123 -4.359 -0.068 1.00 0.00 C ATOM 274 CG MET A 17 1.078 -5.116 0.735 1.00 0.00 C ATOM 275 SD MET A 17 1.552 -6.827 1.051 1.00 0.00 S ATOM 276 CE MET A 17 1.510 -7.502 -0.607 1.00 0.00 C ATOM 0 H MET A 17 1.658 -2.636 1.648 1.00 0.00 H new ATOM 0 HA MET A 17 3.758 -4.531 1.313 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.630 -3.571 -0.638 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.577 -5.038 -0.789 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.916 -4.606 1.685 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.130 -5.099 0.198 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.284 -8.567 -0.561 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.741 -6.993 -1.188 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.480 -7.357 -1.084 1.00 0.00 H new ATOM 286 N ALA A 18 3.904 -1.729 -0.386 1.00 0.00 N ATOM 287 CA ALA A 18 4.768 -0.904 -1.222 1.00 0.00 C ATOM 288 C ALA A 18 6.025 -0.485 -0.466 1.00 0.00 C ATOM 289 O ALA A 18 7.074 -0.255 -1.067 1.00 0.00 O ATOM 290 CB ALA A 18 4.012 0.323 -1.712 1.00 0.00 C ATOM 0 H ALA A 18 3.060 -1.259 -0.058 1.00 0.00 H new ATOM 0 HA ALA A 18 5.074 -1.498 -2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.669 0.930 -2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.147 0.008 -2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.678 0.910 -0.857 1.00 0.00 H new ATOM 296 N VAL A 19 5.912 -0.389 0.855 1.00 0.00 N ATOM 297 CA VAL A 19 7.039 0.001 1.692 1.00 0.00 C ATOM 298 C VAL A 19 8.181 -1.003 1.580 1.00 0.00 C ATOM 299 O VAL A 19 9.339 -0.626 1.401 1.00 0.00 O ATOM 300 CB VAL A 19 6.624 0.126 3.170 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.788 -0.227 4.084 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.111 1.528 3.463 1.00 0.00 C ATOM 0 H VAL A 19 5.051 -0.576 1.368 1.00 0.00 H new ATOM 0 HA VAL A 19 7.377 0.973 1.333 1.00 0.00 H new ATOM 0 HB VAL A 19 5.816 -0.579 3.363 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.476 -0.133 5.124 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.104 -1.252 3.891 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.620 0.451 3.892 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.822 1.598 4.512 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.897 2.254 3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.246 1.738 2.834 1.00 0.00 H new ATOM 312 N LYS A 20 7.847 -2.285 1.684 1.00 0.00 N ATOM 313 CA LYS A 20 8.842 -3.346 1.592 1.00 0.00 C ATOM 314 C LYS A 20 9.608 -3.261 0.276 1.00 0.00 C ATOM 315 O LYS A 20 10.819 -3.481 0.235 1.00 0.00 O ATOM 316 CB LYS A 20 8.171 -4.716 1.716 1.00 0.00 C ATOM 317 CG LYS A 20 8.093 -5.228 3.144 1.00 0.00 C ATOM 318 CD LYS A 20 7.309 -4.279 4.035 1.00 0.00 C ATOM 319 CE LYS A 20 5.828 -4.627 4.053 1.00 0.00 C ATOM 320 NZ LYS A 20 5.580 -5.958 4.673 1.00 0.00 N ATOM 0 H LYS A 20 6.893 -2.614 1.832 1.00 0.00 H new ATOM 0 HA LYS A 20 9.548 -3.219 2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.163 -4.656 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.720 -5.437 1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.621 -6.211 3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.100 -5.354 3.542 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.706 -4.319 5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.439 -3.256 3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.282 -3.862 4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.441 -4.623 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.601 -6.001 5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.728 -6.704 3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.237 -6.099 5.467 1.00 0.00 H new ATOM 334 N LYS A 21 8.896 -2.938 -0.798 1.00 0.00 N ATOM 335 CA LYS A 21 9.508 -2.821 -2.116 1.00 0.00 C ATOM 336 C LYS A 21 10.496 -1.659 -2.155 1.00 0.00 C ATOM 337 O LYS A 21 11.536 -1.739 -2.809 1.00 0.00 O ATOM 338 CB LYS A 21 8.431 -2.624 -3.186 1.00 0.00 C ATOM 339 CG LYS A 21 7.496 -3.812 -3.333 1.00 0.00 C ATOM 340 CD LYS A 21 8.014 -4.805 -4.360 1.00 0.00 C ATOM 341 CE LYS A 21 7.418 -6.189 -4.147 1.00 0.00 C ATOM 342 NZ LYS A 21 7.710 -7.100 -5.288 1.00 0.00 N ATOM 0 H LYS A 21 7.893 -2.752 -0.781 1.00 0.00 H new ATOM 0 HA LYS A 21 10.050 -3.744 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.844 -1.739 -2.941 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.913 -2.431 -4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.383 -4.309 -2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.507 -3.463 -3.629 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.771 -4.453 -5.363 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.101 -4.862 -4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.817 -6.619 -3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.339 -6.104 -4.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.287 -8.032 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.308 -6.703 -6.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.739 -7.202 -5.396 1.00 0.00 H new ATOM 356 N TYR A 22 10.165 -0.583 -1.451 1.00 0.00 N ATOM 357 CA TYR A 22 11.023 0.595 -1.406 1.00 0.00 C ATOM 358 C TYR A 22 12.327 0.292 -0.675 1.00 0.00 C ATOM 359 O TYR A 22 13.391 0.792 -1.044 1.00 0.00 O ATOM 360 CB TYR A 22 10.298 1.754 -0.720 1.00 0.00 C ATOM 361 CG TYR A 22 9.329 2.482 -1.623 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.466 1.782 -2.457 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.277 3.870 -1.644 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.579 2.442 -3.285 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.392 4.539 -2.468 1.00 0.00 C ATOM 366 CZ TYR A 22 7.545 3.821 -3.286 1.00 0.00 C ATOM 367 OH TYR A 22 6.664 4.484 -4.109 1.00 0.00 O ATOM 0 H TYR A 22 9.308 -0.502 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 22 11.260 0.879 -2.431 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.757 1.372 0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.037 2.463 -0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.489 0.702 -2.458 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.939 4.436 -1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.916 1.882 -3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.364 5.619 -2.471 1.00 0.00 H new ATOM 0 HH TYR A 22 6.767 5.451 -3.987 1.00 0.00 H new ATOM 377 N LEU A 23 12.237 -0.532 0.363 1.00 0.00 N ATOM 378 CA LEU A 23 13.410 -0.905 1.148 1.00 0.00 C ATOM 379 C LEU A 23 14.334 -1.816 0.347 1.00 0.00 C ATOM 380 O LEU A 23 15.554 -1.764 0.494 1.00 0.00 O ATOM 381 CB LEU A 23 12.982 -1.602 2.441 1.00 0.00 C ATOM 382 CG LEU A 23 11.840 -0.941 3.213 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.886 -1.341 4.680 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.904 0.573 3.070 1.00 0.00 C ATOM 0 H LEU A 23 11.365 -0.955 0.681 1.00 0.00 H new ATOM 0 HA LEU A 23 13.955 0.006 1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.687 -2.623 2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.849 -1.668 3.099 1.00 0.00 H new ATOM 0 HG LEU A 23 10.896 -1.286 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.066 -0.861 5.214 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.790 -2.423 4.765 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.835 -1.025 5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.083 1.026 3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.853 0.936 3.464 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.821 0.843 2.017 1.00 0.00 H new ATOM 396 N ASN A 24 13.742 -2.650 -0.503 1.00 0.00 N ATOM 397 CA ASN A 24 14.513 -3.573 -1.329 1.00 0.00 C ATOM 398 C ASN A 24 15.250 -2.826 -2.436 1.00 0.00 C ATOM 399 O ASN A 24 16.441 -3.044 -2.660 1.00 0.00 O ATOM 400 CB ASN A 24 13.594 -4.633 -1.938 1.00 0.00 C ATOM 401 CG ASN A 24 13.077 -4.233 -3.307 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.881 -4.006 -3.489 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.979 -4.145 -4.277 1.00 0.00 N ATOM 0 H ASN A 24 12.732 -2.706 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 24 15.250 -4.063 -0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 24 14.135 -5.576 -2.018 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.750 -4.805 -1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.691 -3.880 -5.219 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.960 -4.342 -4.080 1.00 0.00 H new ATOM 410 N SER A 25 14.534 -1.943 -3.125 1.00 0.00 N ATOM 411 CA SER A 25 15.119 -1.165 -4.211 1.00 0.00 C ATOM 412 C SER A 25 16.112 -0.140 -3.671 1.00 0.00 C ATOM 413 O SER A 25 17.033 0.278 -4.374 1.00 0.00 O ATOM 414 CB SER A 25 14.022 -0.458 -5.009 1.00 0.00 C ATOM 415 OG SER A 25 14.552 0.156 -6.170 1.00 0.00 O ATOM 0 H SER A 25 13.548 -1.749 -2.950 1.00 0.00 H new ATOM 0 HA SER A 25 15.653 -1.850 -4.869 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.253 -1.177 -5.293 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.540 0.294 -4.384 1.00 0.00 H new ATOM 0 HG SER A 25 13.831 0.600 -6.664 1.00 0.00 H new ATOM 421 N ILE A 26 15.918 0.261 -2.419 1.00 0.00 N ATOM 422 CA ILE A 26 16.796 1.235 -1.784 1.00 0.00 C ATOM 423 C ILE A 26 18.011 0.557 -1.161 1.00 0.00 C ATOM 424 O ILE A 26 19.153 0.893 -1.476 1.00 0.00 O ATOM 425 CB ILE A 26 16.055 2.037 -0.698 1.00 0.00 C ATOM 426 CG1 ILE A 26 14.952 2.891 -1.326 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.033 2.909 0.076 1.00 0.00 C ATOM 428 CD1 ILE A 26 13.856 3.272 -0.355 1.00 0.00 C ATOM 0 H ILE A 26 15.160 -0.074 -1.824 1.00 0.00 H new ATOM 0 HA ILE A 26 17.127 1.918 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 26 15.593 1.337 -0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.395 3.799 -1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.513 2.346 -2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.495 3.470 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.785 2.279 0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.521 3.604 -0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.109 3.877 -0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.386 2.369 0.036 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.282 3.845 0.468 1.00 0.00 H new ATOM 440 N LEU A 27 17.757 -0.401 -0.276 1.00 0.00 N ATOM 441 CA LEU A 27 18.830 -1.129 0.392 1.00 0.00 C ATOM 442 C LEU A 27 19.687 -1.885 -0.620 1.00 0.00 C ATOM 443 O LEU A 27 20.913 -1.899 -0.521 1.00 0.00 O ATOM 444 CB LEU A 27 18.250 -2.106 1.416 1.00 0.00 C ATOM 445 CG LEU A 27 17.534 -1.478 2.612 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.580 -2.477 3.248 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.544 -0.976 3.634 1.00 0.00 C ATOM 0 H LEU A 27 16.818 -0.691 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 27 19.461 -0.405 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.549 -2.765 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.060 -2.732 1.791 1.00 0.00 H new ATOM 0 HG LEU A 27 16.952 -0.627 2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.080 -2.012 4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.836 -2.788 2.514 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.139 -3.348 3.589 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.017 -0.532 4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.153 -1.810 3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.187 -0.226 3.173 1.00 0.00 H new ATOM 459 N ASN A 28 19.032 -2.509 -1.593 1.00 0.00 N ATOM 460 CA ASN A 28 19.733 -3.265 -2.624 1.00 0.00 C ATOM 461 C ASN A 28 19.737 -2.506 -3.948 1.00 0.00 C ATOM 462 O ASN A 28 19.861 -3.102 -5.017 1.00 0.00 O ATOM 463 CB ASN A 28 19.082 -4.637 -2.812 1.00 0.00 C ATOM 464 CG ASN A 28 19.693 -5.695 -1.913 1.00 0.00 C ATOM 465 OD1 ASN A 28 20.841 -6.096 -2.100 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.924 -6.151 -0.931 1.00 0.00 N ATOM 0 H ASN A 28 18.017 -2.506 -1.689 1.00 0.00 H new ATOM 0 HA ASN A 28 20.765 -3.401 -2.300 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.014 -4.561 -2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 28 19.184 -4.945 -3.853 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.280 -6.863 -0.294 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.978 -5.789 -0.814 1.00 0.00 H new ATOM 473 N GLY A 29 19.601 -1.186 -3.867 1.00 0.00 N ATOM 474 CA GLY A 29 19.592 -0.366 -5.064 1.00 0.00 C ATOM 475 C GLY A 29 20.982 -0.152 -5.631 1.00 0.00 C ATOM 476 O GLY A 29 21.721 0.716 -5.168 1.00 0.00 O ATOM 0 H GLY A 29 19.497 -0.670 -2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.964 -0.838 -5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.144 0.601 -4.835 1.00 0.00 H new TER 480 GLY A 29