USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 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= -0.132 X(o=-0.13,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.489 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=1.2) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.16 USER MOD Single : A 11 THR OG1 : rot 89:sc= 1.25 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.433 X(o=-0.43,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 148:sc= -0.0389 (180deg=-0.0418) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc=-0.00647 (180deg=-0.138) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.691 X(o=-0.69,f=-0.25) 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 -23.460 3.382 0.427 1.00 0.00 N ATOM 2 CA HIS A 1 -23.574 4.271 -0.724 1.00 0.00 C ATOM 3 C HIS A 1 -22.197 4.611 -1.287 1.00 0.00 C ATOM 4 O HIS A 1 -21.922 4.379 -2.464 1.00 0.00 O ATOM 5 CB HIS A 1 -24.309 5.553 -0.333 1.00 0.00 C ATOM 6 CG HIS A 1 -24.300 6.600 -1.405 1.00 0.00 C ATOM 7 ND1 HIS A 1 -24.187 7.948 -1.139 1.00 0.00 N ATOM 8 CD2 HIS A 1 -24.387 6.489 -2.751 1.00 0.00 C ATOM 9 CE1 HIS A 1 -24.208 8.622 -2.276 1.00 0.00 C ATOM 10 NE2 HIS A 1 -24.328 7.759 -3.269 1.00 0.00 N ATOM 0 H1 HIS A 1 -24.409 3.165 0.793 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.989 2.500 0.139 1.00 0.00 H new ATOM 0 H3 HIS A 1 -22.900 3.847 1.170 1.00 0.00 H new ATOM 0 HA HIS A 1 -24.145 3.755 -1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -25.342 5.308 -0.084 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -23.853 5.963 0.568 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -24.485 5.572 -3.313 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.139 9.695 -2.376 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -24.370 7.998 -4.260 1.00 0.00 H new ATOM 19 N SER A 2 -21.336 5.164 -0.438 1.00 0.00 N ATOM 20 CA SER A 2 -19.990 5.541 -0.852 1.00 0.00 C ATOM 21 C SER A 2 -18.981 4.463 -0.464 1.00 0.00 C ATOM 22 O SER A 2 -18.840 4.123 0.710 1.00 0.00 O ATOM 23 CB SER A 2 -19.594 6.877 -0.220 1.00 0.00 C ATOM 24 OG SER A 2 -19.413 6.745 1.180 1.00 0.00 O ATOM 0 H SER A 2 -21.547 5.361 0.540 1.00 0.00 H new ATOM 0 HA SER A 2 -19.986 5.645 -1.937 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.673 7.240 -0.676 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.365 7.621 -0.422 1.00 0.00 H new ATOM 0 HG SER A 2 -19.251 5.804 1.402 1.00 0.00 H new ATOM 30 N ASP A 3 -18.282 3.931 -1.461 1.00 0.00 N ATOM 31 CA ASP A 3 -17.286 2.893 -1.226 1.00 0.00 C ATOM 32 C ASP A 3 -15.949 3.505 -0.817 1.00 0.00 C ATOM 33 O ASP A 3 -14.892 3.076 -1.278 1.00 0.00 O ATOM 34 CB ASP A 3 -17.106 2.036 -2.480 1.00 0.00 C ATOM 35 CG ASP A 3 -17.308 2.828 -3.757 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.325 3.419 -4.250 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.451 2.859 -4.261 1.00 0.00 O ATOM 0 H ASP A 3 -18.387 4.202 -2.439 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.641 2.262 -0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.106 1.602 -2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.813 1.207 -2.454 1.00 0.00 H new ATOM 42 N ALA A 4 -16.006 4.509 0.051 1.00 0.00 N ATOM 43 CA ALA A 4 -14.800 5.180 0.523 1.00 0.00 C ATOM 44 C ALA A 4 -13.965 4.254 1.401 1.00 0.00 C ATOM 45 O ALA A 4 -12.740 4.212 1.287 1.00 0.00 O ATOM 46 CB ALA A 4 -15.164 6.446 1.285 1.00 0.00 C ATOM 0 H ALA A 4 -16.874 4.876 0.442 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.201 5.452 -0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.254 6.936 1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.713 7.121 0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.786 6.189 2.142 1.00 0.00 H new ATOM 52 N VAL A 5 -14.636 3.512 2.277 1.00 0.00 N ATOM 53 CA VAL A 5 -13.955 2.586 3.174 1.00 0.00 C ATOM 54 C VAL A 5 -13.185 1.528 2.391 1.00 0.00 C ATOM 55 O VAL A 5 -12.081 1.139 2.773 1.00 0.00 O ATOM 56 CB VAL A 5 -14.950 1.886 4.119 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.090 1.264 3.328 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.238 0.837 4.960 1.00 0.00 C ATOM 0 H VAL A 5 -15.650 3.534 2.384 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.256 3.176 3.766 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.372 2.632 4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.783 0.774 4.012 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.616 2.042 2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.690 0.529 2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.956 0.353 5.622 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.787 0.091 4.306 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.460 1.315 5.556 1.00 0.00 H new ATOM 68 N PHE A 6 -13.775 1.067 1.293 1.00 0.00 N ATOM 69 CA PHE A 6 -13.144 0.053 0.455 1.00 0.00 C ATOM 70 C PHE A 6 -11.808 0.550 -0.088 1.00 0.00 C ATOM 71 O PHE A 6 -10.775 -0.099 0.079 1.00 0.00 O ATOM 72 CB PHE A 6 -14.069 -0.329 -0.703 1.00 0.00 C ATOM 73 CG PHE A 6 -15.102 -1.354 -0.332 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.235 -0.990 0.377 1.00 0.00 C ATOM 75 CD2 PHE A 6 -14.940 -2.682 -0.692 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.188 -1.931 0.719 1.00 0.00 C ATOM 77 CE2 PHE A 6 -15.889 -3.627 -0.353 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.014 -3.252 0.355 1.00 0.00 C ATOM 0 H PHE A 6 -14.688 1.379 0.963 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.960 -0.828 1.070 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.572 0.567 -1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.467 -0.713 -1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.375 0.041 0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.062 -2.982 -1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.068 -1.634 1.270 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.751 -4.659 -0.642 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.756 -3.990 0.623 1.00 0.00 H new ATOM 88 N THR A 7 -11.836 1.708 -0.742 1.00 0.00 N ATOM 89 CA THR A 7 -10.629 2.292 -1.312 1.00 0.00 C ATOM 90 C THR A 7 -9.663 2.734 -0.219 1.00 0.00 C ATOM 91 O THR A 7 -8.448 2.586 -0.355 1.00 0.00 O ATOM 92 CB THR A 7 -10.960 3.501 -2.208 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.763 4.004 -2.814 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.629 4.604 -1.404 1.00 0.00 C ATOM 0 H THR A 7 -12.682 2.259 -0.890 1.00 0.00 H new ATOM 0 HA THR A 7 -10.158 1.517 -1.918 1.00 0.00 H new ATOM 0 HB THR A 7 -11.650 3.171 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.982 4.771 -3.383 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.853 5.447 -2.058 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.554 4.227 -0.969 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.960 4.931 -0.608 1.00 0.00 H new ATOM 102 N ASP A 8 -10.209 3.276 0.864 1.00 0.00 N ATOM 103 CA ASP A 8 -9.395 3.738 1.982 1.00 0.00 C ATOM 104 C ASP A 8 -8.538 2.604 2.535 1.00 0.00 C ATOM 105 O ASP A 8 -7.356 2.789 2.820 1.00 0.00 O ATOM 106 CB ASP A 8 -10.285 4.307 3.088 1.00 0.00 C ATOM 107 CG ASP A 8 -9.672 4.145 4.465 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.771 4.937 4.811 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.094 3.226 5.197 1.00 0.00 O ATOM 0 H ASP A 8 -11.213 3.406 0.991 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.734 4.525 1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.466 5.365 2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.254 3.808 3.064 1.00 0.00 H new ATOM 114 N ASN A 9 -9.143 1.430 2.684 1.00 0.00 N ATOM 115 CA ASN A 9 -8.435 0.266 3.204 1.00 0.00 C ATOM 116 C ASN A 9 -7.352 -0.192 2.233 1.00 0.00 C ATOM 117 O ASN A 9 -6.230 -0.500 2.637 1.00 0.00 O ATOM 118 CB ASN A 9 -9.417 -0.878 3.467 1.00 0.00 C ATOM 119 CG ASN A 9 -10.035 -0.804 4.849 1.00 0.00 C ATOM 120 OD1 ASN A 9 -11.028 -0.108 5.061 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.449 -1.524 5.799 1.00 0.00 N ATOM 0 H ASN A 9 -10.122 1.260 2.452 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.959 0.551 4.142 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.208 -0.854 2.717 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.899 -1.831 3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.821 -1.514 6.749 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.627 -2.087 5.579 1.00 0.00 H new ATOM 128 N TYR A 10 -7.694 -0.233 0.950 1.00 0.00 N ATOM 129 CA TYR A 10 -6.752 -0.654 -0.080 1.00 0.00 C ATOM 130 C TYR A 10 -5.580 0.318 -0.176 1.00 0.00 C ATOM 131 O TYR A 10 -4.429 -0.091 -0.332 1.00 0.00 O ATOM 132 CB TYR A 10 -7.456 -0.758 -1.434 1.00 0.00 C ATOM 133 CG TYR A 10 -8.687 -1.635 -1.410 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.692 -2.840 -0.719 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.845 -1.259 -2.080 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.815 -3.646 -0.695 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.972 -2.058 -2.061 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.952 -3.250 -1.367 1.00 0.00 C ATOM 139 OH TYR A 10 -12.073 -4.048 -1.347 1.00 0.00 O ATOM 0 H TYR A 10 -8.617 0.020 0.598 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.365 -1.635 0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.738 0.241 -1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.754 -1.151 -2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.803 -3.153 -0.191 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.864 -0.327 -2.625 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.802 -4.580 -0.153 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.864 -1.751 -2.587 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.101 -4.552 -0.507 1.00 0.00 H new ATOM 149 N THR A 11 -5.881 1.609 -0.082 1.00 0.00 N ATOM 150 CA THR A 11 -4.855 2.641 -0.159 1.00 0.00 C ATOM 151 C THR A 11 -3.830 2.481 0.958 1.00 0.00 C ATOM 152 O THR A 11 -2.629 2.634 0.737 1.00 0.00 O ATOM 153 CB THR A 11 -5.470 4.051 -0.079 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.540 4.174 -1.022 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.419 5.116 -0.355 1.00 0.00 C ATOM 0 H THR A 11 -6.828 1.965 0.048 1.00 0.00 H new ATOM 0 HA THR A 11 -4.359 2.523 -1.123 1.00 0.00 H new ATOM 0 HB THR A 11 -5.857 4.197 0.929 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.380 3.895 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.877 6.103 -0.293 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.621 5.039 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.006 4.970 -1.353 1.00 0.00 H new ATOM 163 N ARG A 12 -4.312 2.172 2.157 1.00 0.00 N ATOM 164 CA ARG A 12 -3.437 1.992 3.309 1.00 0.00 C ATOM 165 C ARG A 12 -2.641 0.696 3.190 1.00 0.00 C ATOM 166 O ARG A 12 -1.441 0.664 3.465 1.00 0.00 O ATOM 167 CB ARG A 12 -4.255 1.985 4.602 1.00 0.00 C ATOM 168 CG ARG A 12 -3.419 1.755 5.850 1.00 0.00 C ATOM 169 CD ARG A 12 -4.269 1.247 7.004 1.00 0.00 C ATOM 170 NE ARG A 12 -4.973 2.331 7.684 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.409 3.117 8.594 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.139 2.941 8.931 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.116 4.082 9.168 1.00 0.00 N ATOM 0 H ARG A 12 -5.304 2.041 2.356 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.737 2.827 3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.779 2.936 4.696 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.016 1.207 4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.630 1.035 5.633 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.930 2.686 6.139 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.993 0.523 6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.634 0.723 7.718 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.952 2.493 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.593 2.201 8.491 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.708 3.546 9.630 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.093 4.220 8.910 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.682 4.685 9.867 1.00 0.00 H new ATOM 187 N LEU A 13 -3.318 -0.372 2.781 1.00 0.00 N ATOM 188 CA LEU A 13 -2.675 -1.672 2.626 1.00 0.00 C ATOM 189 C LEU A 13 -1.571 -1.612 1.575 1.00 0.00 C ATOM 190 O LEU A 13 -0.519 -2.233 1.729 1.00 0.00 O ATOM 191 CB LEU A 13 -3.708 -2.731 2.236 1.00 0.00 C ATOM 192 CG LEU A 13 -3.167 -4.140 1.994 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.069 -4.906 3.304 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.046 -4.886 1.001 1.00 0.00 C ATOM 0 H LEU A 13 -4.312 -0.363 2.551 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.227 -1.944 3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.460 -2.783 3.023 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.216 -2.398 1.331 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.166 -4.057 1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.682 -5.907 3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.397 -4.381 3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.058 -4.980 3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.645 -5.887 0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.059 -4.959 1.396 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.064 -4.347 0.054 1.00 0.00 H new ATOM 206 N ARG A 14 -1.817 -0.858 0.508 1.00 0.00 N ATOM 207 CA ARG A 14 -0.843 -0.716 -0.568 1.00 0.00 C ATOM 208 C ARG A 14 0.465 -0.131 -0.043 1.00 0.00 C ATOM 209 O ARG A 14 1.549 -0.513 -0.484 1.00 0.00 O ATOM 210 CB ARG A 14 -1.404 0.176 -1.677 1.00 0.00 C ATOM 211 CG ARG A 14 -0.868 -0.161 -3.059 1.00 0.00 C ATOM 212 CD ARG A 14 -1.266 0.891 -4.082 1.00 0.00 C ATOM 213 NE ARG A 14 -1.111 0.407 -5.452 1.00 0.00 N ATOM 214 CZ ARG A 14 -0.953 1.208 -6.500 1.00 0.00 C ATOM 215 NH1 ARG A 14 -0.928 2.523 -6.336 1.00 0.00 N ATOM 216 NH2 ARG A 14 -0.819 0.692 -7.716 1.00 0.00 N ATOM 0 H ARG A 14 -2.682 -0.336 0.366 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.641 -1.707 -0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.490 0.089 -1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.169 1.216 -1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.218 -0.240 -3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.247 -1.134 -3.370 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.303 1.184 -3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.656 1.783 -3.941 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.125 -0.600 -5.612 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.030 2.923 -5.403 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.807 3.135 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.837 -0.320 -7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.698 1.307 -8.521 1.00 0.00 H new ATOM 230 N LYS A 15 0.356 0.797 0.901 1.00 0.00 N ATOM 231 CA LYS A 15 1.529 1.435 1.487 1.00 0.00 C ATOM 232 C LYS A 15 2.448 0.399 2.127 1.00 0.00 C ATOM 233 O LYS A 15 3.668 0.469 1.986 1.00 0.00 O ATOM 234 CB LYS A 15 1.103 2.469 2.532 1.00 0.00 C ATOM 235 CG LYS A 15 2.226 3.399 2.960 1.00 0.00 C ATOM 236 CD LYS A 15 2.340 4.598 2.034 1.00 0.00 C ATOM 237 CE LYS A 15 3.281 4.319 0.872 1.00 0.00 C ATOM 238 NZ LYS A 15 3.881 5.570 0.331 1.00 0.00 N ATOM 0 H LYS A 15 -0.534 1.125 1.277 1.00 0.00 H new ATOM 0 HA LYS A 15 2.076 1.937 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.283 3.064 2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.718 1.949 3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.048 3.741 3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.169 2.853 2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.353 4.857 1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.700 5.460 2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.075 3.648 1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.737 3.805 0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.516 5.337 -0.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.125 6.200 -0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.422 6.048 1.080 1.00 0.00 H new ATOM 252 N GLN A 16 1.853 -0.560 2.829 1.00 0.00 N ATOM 253 CA GLN A 16 2.620 -1.611 3.488 1.00 0.00 C ATOM 254 C GLN A 16 3.392 -2.443 2.470 1.00 0.00 C ATOM 255 O GLN A 16 4.576 -2.725 2.654 1.00 0.00 O ATOM 256 CB GLN A 16 1.693 -2.513 4.304 1.00 0.00 C ATOM 257 CG GLN A 16 1.198 -1.872 5.591 1.00 0.00 C ATOM 258 CD GLN A 16 2.137 -2.108 6.758 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.869 -2.940 7.626 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.244 -1.376 6.785 1.00 0.00 N ATOM 0 H GLN A 16 0.843 -0.631 2.956 1.00 0.00 H new ATOM 0 HA GLN A 16 3.336 -1.136 4.159 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.834 -2.787 3.691 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.219 -3.436 4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.079 -0.800 5.436 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.213 -2.270 5.835 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.425 -0.698 6.045 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.913 -1.491 7.546 1.00 0.00 H new ATOM 269 N MET A 17 2.714 -2.833 1.396 1.00 0.00 N ATOM 270 CA MET A 17 3.337 -3.632 0.347 1.00 0.00 C ATOM 271 C MET A 17 4.364 -2.811 -0.425 1.00 0.00 C ATOM 272 O MET A 17 5.410 -3.323 -0.822 1.00 0.00 O ATOM 273 CB MET A 17 2.274 -4.173 -0.611 1.00 0.00 C ATOM 274 CG MET A 17 1.170 -4.953 0.083 1.00 0.00 C ATOM 275 SD MET A 17 1.647 -6.652 0.453 1.00 0.00 S ATOM 276 CE MET A 17 0.257 -7.551 -0.233 1.00 0.00 C ATOM 0 H MET A 17 1.733 -2.609 1.229 1.00 0.00 H new ATOM 0 HA MET A 17 3.850 -4.470 0.820 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.831 -3.340 -1.157 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.755 -4.817 -1.348 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.899 -4.446 1.009 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.282 -4.958 -0.549 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.405 -8.620 -0.082 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.661 -7.238 0.265 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.180 -7.343 -1.300 1.00 0.00 H new ATOM 286 N ALA A 18 4.059 -1.535 -0.634 1.00 0.00 N ATOM 287 CA ALA A 18 4.957 -0.643 -1.356 1.00 0.00 C ATOM 288 C ALA A 18 6.172 -0.282 -0.509 1.00 0.00 C ATOM 289 O ALA A 18 7.256 -0.031 -1.035 1.00 0.00 O ATOM 290 CB ALA A 18 4.218 0.616 -1.785 1.00 0.00 C ATOM 0 H ALA A 18 3.196 -1.096 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 18 5.310 -1.166 -2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.901 1.273 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.386 0.346 -2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.837 1.132 -0.904 1.00 0.00 H new ATOM 296 N VAL A 19 5.984 -0.258 0.807 1.00 0.00 N ATOM 297 CA VAL A 19 7.066 0.071 1.728 1.00 0.00 C ATOM 298 C VAL A 19 8.203 -0.939 1.624 1.00 0.00 C ATOM 299 O VAL A 19 9.377 -0.571 1.621 1.00 0.00 O ATOM 300 CB VAL A 19 6.567 0.119 3.184 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.681 -0.274 4.143 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.029 1.503 3.517 1.00 0.00 C ATOM 0 H VAL A 19 5.093 -0.462 1.259 1.00 0.00 H new ATOM 0 HA VAL A 19 7.434 1.057 1.445 1.00 0.00 H new ATOM 0 HB VAL A 19 5.754 -0.598 3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.310 -0.234 5.167 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.015 -1.287 3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.517 0.417 4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.681 1.519 4.550 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.821 2.241 3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.200 1.741 2.851 1.00 0.00 H new ATOM 312 N LYS A 20 7.846 -2.216 1.539 1.00 0.00 N ATOM 313 CA LYS A 20 8.835 -3.282 1.433 1.00 0.00 C ATOM 314 C LYS A 20 9.601 -3.185 0.118 1.00 0.00 C ATOM 315 O LYS A 20 10.823 -3.329 0.086 1.00 0.00 O ATOM 316 CB LYS A 20 8.156 -4.649 1.541 1.00 0.00 C ATOM 317 CG LYS A 20 7.918 -5.099 2.972 1.00 0.00 C ATOM 318 CD LYS A 20 6.686 -5.982 3.081 1.00 0.00 C ATOM 319 CE LYS A 20 5.406 -5.175 2.928 1.00 0.00 C ATOM 320 NZ LYS A 20 4.197 -6.045 2.929 1.00 0.00 N ATOM 0 H LYS A 20 6.878 -2.538 1.541 1.00 0.00 H new ATOM 0 HA LYS A 20 9.543 -3.169 2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.201 -4.613 1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.771 -5.392 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.790 -5.644 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.799 -4.226 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.723 -6.756 2.314 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.685 -6.489 4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.334 -4.452 3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.444 -4.607 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.400 -5.531 3.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.957 -6.307 1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.389 -6.905 3.481 1.00 0.00 H new ATOM 334 N LYS A 21 8.874 -2.939 -0.967 1.00 0.00 N ATOM 335 CA LYS A 21 9.485 -2.820 -2.286 1.00 0.00 C ATOM 336 C LYS A 21 10.465 -1.652 -2.328 1.00 0.00 C ATOM 337 O LYS A 21 11.575 -1.779 -2.846 1.00 0.00 O ATOM 338 CB LYS A 21 8.405 -2.633 -3.355 1.00 0.00 C ATOM 339 CG LYS A 21 8.844 -3.062 -4.744 1.00 0.00 C ATOM 340 CD LYS A 21 9.875 -2.107 -5.323 1.00 0.00 C ATOM 341 CE LYS A 21 9.907 -2.175 -6.842 1.00 0.00 C ATOM 342 NZ LYS A 21 8.710 -1.534 -7.452 1.00 0.00 N ATOM 0 H LYS A 21 7.861 -2.818 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 21 10.034 -3.739 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.521 -3.203 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.112 -1.584 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.262 -4.068 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.977 -3.106 -5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.647 -1.089 -5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.861 -2.350 -4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.808 -1.684 -7.208 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.961 -3.217 -7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.888 -1.357 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.889 -2.164 -7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.516 -0.633 -6.971 1.00 0.00 H new ATOM 356 N TYR A 22 10.049 -0.516 -1.780 1.00 0.00 N ATOM 357 CA TYR A 22 10.890 0.674 -1.756 1.00 0.00 C ATOM 358 C TYR A 22 12.141 0.440 -0.915 1.00 0.00 C ATOM 359 O TYR A 22 13.263 0.666 -1.372 1.00 0.00 O ATOM 360 CB TYR A 22 10.107 1.867 -1.204 1.00 0.00 C ATOM 361 CG TYR A 22 9.141 2.469 -2.199 1.00 0.00 C ATOM 362 CD1 TYR A 22 9.587 2.964 -3.418 1.00 0.00 C ATOM 363 CD2 TYR A 22 7.782 2.544 -1.920 1.00 0.00 C ATOM 364 CE1 TYR A 22 8.708 3.516 -4.330 1.00 0.00 C ATOM 365 CE2 TYR A 22 6.895 3.093 -2.826 1.00 0.00 C ATOM 366 CZ TYR A 22 7.363 3.578 -4.029 1.00 0.00 C ATOM 367 OH TYR A 22 6.484 4.126 -4.935 1.00 0.00 O ATOM 0 H TYR A 22 9.134 -0.394 -1.346 1.00 0.00 H new ATOM 0 HA TYR A 22 11.197 0.891 -2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.554 1.550 -0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.810 2.635 -0.882 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.639 2.917 -3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.412 2.166 -0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.072 3.897 -5.273 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.841 3.142 -2.593 1.00 0.00 H new ATOM 0 HH TYR A 22 5.575 4.092 -4.570 1.00 0.00 H new ATOM 377 N LEU A 23 11.942 -0.014 0.317 1.00 0.00 N ATOM 378 CA LEU A 23 13.053 -0.281 1.224 1.00 0.00 C ATOM 379 C LEU A 23 13.930 -1.411 0.693 1.00 0.00 C ATOM 380 O LEU A 23 15.142 -1.418 0.900 1.00 0.00 O ATOM 381 CB LEU A 23 12.527 -0.638 2.615 1.00 0.00 C ATOM 382 CG LEU A 23 12.259 -2.122 2.871 1.00 0.00 C ATOM 383 CD1 LEU A 23 13.563 -2.864 3.121 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.309 -2.298 4.046 1.00 0.00 C ATOM 0 H LEU A 23 11.021 -0.205 0.711 1.00 0.00 H new ATOM 0 HA LEU A 23 13.659 0.622 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.246 -0.286 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.601 -0.088 2.784 1.00 0.00 H new ATOM 0 HG LEU A 23 11.788 -2.545 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.353 -3.918 3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.210 -2.767 2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.062 -2.439 3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.130 -3.360 4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.751 -1.859 4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.364 -1.801 3.827 1.00 0.00 H new ATOM 396 N ASN A 24 13.307 -2.363 0.007 1.00 0.00 N ATOM 397 CA ASN A 24 14.031 -3.498 -0.555 1.00 0.00 C ATOM 398 C ASN A 24 14.945 -3.050 -1.693 1.00 0.00 C ATOM 399 O ASN A 24 16.098 -3.473 -1.779 1.00 0.00 O ATOM 400 CB ASN A 24 13.050 -4.556 -1.062 1.00 0.00 C ATOM 401 CG ASN A 24 13.707 -5.557 -1.991 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.107 -6.643 -1.570 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.823 -5.196 -3.264 1.00 0.00 N ATOM 0 H ASN A 24 12.303 -2.372 -0.173 1.00 0.00 H new ATOM 0 HA ASN A 24 14.646 -3.931 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.618 -5.083 -0.212 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.229 -4.065 -1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.257 -5.829 -3.936 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.478 -4.286 -3.570 1.00 0.00 H new ATOM 410 N SER A 25 14.422 -2.192 -2.562 1.00 0.00 N ATOM 411 CA SER A 25 15.188 -1.689 -3.696 1.00 0.00 C ATOM 412 C SER A 25 16.298 -0.752 -3.229 1.00 0.00 C ATOM 413 O SER A 25 17.457 -0.904 -3.615 1.00 0.00 O ATOM 414 CB SER A 25 14.269 -0.960 -4.677 1.00 0.00 C ATOM 415 OG SER A 25 13.752 -1.851 -5.650 1.00 0.00 O ATOM 0 H SER A 25 13.470 -1.830 -2.503 1.00 0.00 H new ATOM 0 HA SER A 25 15.644 -2.541 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.447 -0.494 -4.133 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.820 -0.159 -5.169 1.00 0.00 H new ATOM 0 HG SER A 25 13.166 -1.361 -6.264 1.00 0.00 H new ATOM 421 N ILE A 26 15.934 0.216 -2.395 1.00 0.00 N ATOM 422 CA ILE A 26 16.897 1.178 -1.874 1.00 0.00 C ATOM 423 C ILE A 26 18.119 0.472 -1.295 1.00 0.00 C ATOM 424 O ILE A 26 19.256 0.780 -1.655 1.00 0.00 O ATOM 425 CB ILE A 26 16.271 2.070 -0.786 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.105 2.874 -1.365 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.320 2.999 -0.194 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.054 3.237 -0.339 1.00 0.00 C ATOM 0 H ILE A 26 14.979 0.355 -2.065 1.00 0.00 H new ATOM 0 HA ILE A 26 17.203 1.804 -2.712 1.00 0.00 H new ATOM 0 HB ILE A 26 15.888 1.432 0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.492 3.788 -1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.638 2.298 -2.164 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.862 3.623 0.573 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.121 2.408 0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.730 3.633 -0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.258 3.806 -0.819 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.639 2.327 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.507 3.840 0.448 1.00 0.00 H new ATOM 440 N LEU A 27 17.878 -0.477 -0.397 1.00 0.00 N ATOM 441 CA LEU A 27 18.959 -1.229 0.231 1.00 0.00 C ATOM 442 C LEU A 27 19.652 -2.135 -0.782 1.00 0.00 C ATOM 443 O LEU A 27 20.876 -2.254 -0.787 1.00 0.00 O ATOM 444 CB LEU A 27 18.418 -2.063 1.393 1.00 0.00 C ATOM 445 CG LEU A 27 18.084 -1.295 2.672 1.00 0.00 C ATOM 446 CD1 LEU A 27 17.434 -2.216 3.693 1.00 0.00 C ATOM 447 CD2 LEU A 27 19.336 -0.653 3.251 1.00 0.00 C ATOM 0 H LEU A 27 16.944 -0.744 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 27 19.690 -0.517 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.518 -2.578 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.152 -2.831 1.636 1.00 0.00 H new ATOM 0 HG LEU A 27 17.376 -0.504 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 27 17.203 -1.652 4.597 1.00 0.00 H new ATOM 0 HD12 LEU A 27 16.514 -2.628 3.278 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.118 -3.029 3.937 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.079 -0.111 4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 27 20.067 -1.427 3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.760 0.039 2.523 1.00 0.00 H new ATOM 459 N ASN A 28 18.859 -2.770 -1.640 1.00 0.00 N ATOM 460 CA ASN A 28 19.397 -3.664 -2.659 1.00 0.00 C ATOM 461 C ASN A 28 20.699 -3.115 -3.233 1.00 0.00 C ATOM 462 O ASN A 28 21.651 -3.859 -3.463 1.00 0.00 O ATOM 463 CB ASN A 28 18.376 -3.864 -3.781 1.00 0.00 C ATOM 464 CG ASN A 28 18.890 -4.783 -4.872 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.034 -5.988 -4.667 1.00 0.00 O ATOM 466 ND2 ASN A 28 19.169 -4.216 -6.040 1.00 0.00 N ATOM 0 H ASN A 28 17.843 -2.682 -1.650 1.00 0.00 H new ATOM 0 HA ASN A 28 19.605 -4.626 -2.190 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.458 -4.278 -3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.122 -2.897 -4.214 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.518 -4.784 -6.812 1.00 0.00 H new ATOM 0 HD22 ASN A 28 19.034 -3.213 -6.165 1.00 0.00 H new ATOM 473 N GLY A 29 20.733 -1.805 -3.460 1.00 0.00 N ATOM 474 CA GLY A 29 21.923 -1.178 -4.005 1.00 0.00 C ATOM 475 C GLY A 29 23.124 -1.320 -3.091 1.00 0.00 C ATOM 476 O GLY A 29 24.087 -0.561 -3.197 1.00 0.00 O ATOM 0 H GLY A 29 19.958 -1.167 -3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 29 22.153 -1.622 -4.973 1.00 0.00 H new ATOM 0 HA3 GLY A 29 21.725 -0.120 -4.178 1.00 0.00 H new TER 480 GLY A 29