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= -0.836 K(o=-0.84,f=-2.2) USER MOD Single : A 1 HIS N :NH3+ -141:sc= 0.542 (180deg=0.0794) 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= -0.225 X(o=-0.23,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.096 X(o=-0.096,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= -0.308 (180deg=-1.14) 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 :FLIP amide:sc= -2.17! C(o=-2.8!,f=-2.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.73! C(o=-2.5!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.423 20.214 -2.255 1.00 0.00 N ATOM 2 CA HIS A 1 2.034 19.097 -2.968 1.00 0.00 C ATOM 3 C HIS A 1 0.966 18.167 -3.537 1.00 0.00 C ATOM 4 O HIS A 1 0.993 17.825 -4.719 1.00 0.00 O ATOM 5 CB HIS A 1 2.963 18.318 -2.038 1.00 0.00 C ATOM 6 CG HIS A 1 2.281 17.790 -0.813 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.862 18.599 0.222 1.00 0.00 N ATOM 8 CD2 HIS A 1 1.943 16.527 -0.463 1.00 0.00 C ATOM 9 CE1 HIS A 1 1.298 17.856 1.158 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.334 16.595 0.766 1.00 0.00 N ATOM 0 H1 HIS A 1 1.961 21.083 -2.445 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.442 20.337 -2.577 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.430 20.019 -1.233 1.00 0.00 H new ATOM 0 HA HIS A 1 2.617 19.501 -3.796 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.399 17.484 -2.589 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.786 18.965 -1.735 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.119 15.633 -1.042 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.879 18.218 2.085 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.969 15.801 1.291 1.00 0.00 H new ATOM 19 N SER A 2 0.028 17.761 -2.687 1.00 0.00 N ATOM 20 CA SER A 2 -1.045 16.867 -3.103 1.00 0.00 C ATOM 21 C SER A 2 -1.880 17.500 -4.212 1.00 0.00 C ATOM 22 O SER A 2 -1.755 18.692 -4.495 1.00 0.00 O ATOM 23 CB SER A 2 -1.939 16.519 -1.912 1.00 0.00 C ATOM 24 OG SER A 2 -2.600 15.281 -2.114 1.00 0.00 O ATOM 0 H SER A 2 -0.010 18.037 -1.706 1.00 0.00 H new ATOM 0 HA SER A 2 -0.593 15.953 -3.488 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.338 16.470 -1.004 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.676 17.308 -1.764 1.00 0.00 H new ATOM 0 HG SER A 2 -3.164 15.081 -1.338 1.00 0.00 H new ATOM 30 N ASP A 3 -2.733 16.694 -4.836 1.00 0.00 N ATOM 31 CA ASP A 3 -3.590 17.175 -5.913 1.00 0.00 C ATOM 32 C ASP A 3 -4.936 16.456 -5.898 1.00 0.00 C ATOM 33 O ASP A 3 -5.005 15.253 -5.646 1.00 0.00 O ATOM 34 CB ASP A 3 -2.906 16.974 -7.266 1.00 0.00 C ATOM 35 CG ASP A 3 -1.791 17.973 -7.505 1.00 0.00 C ATOM 36 OD1 ASP A 3 -1.872 19.093 -6.960 1.00 0.00 O ATOM 37 OD2 ASP A 3 -0.837 17.635 -8.237 1.00 0.00 O ATOM 0 H ASP A 3 -2.849 15.705 -4.614 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.765 18.240 -5.758 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.502 15.963 -7.319 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.646 17.063 -8.061 1.00 0.00 H new ATOM 42 N ALA A 4 -6.002 17.201 -6.169 1.00 0.00 N ATOM 43 CA ALA A 4 -7.345 16.635 -6.187 1.00 0.00 C ATOM 44 C ALA A 4 -7.382 15.336 -6.984 1.00 0.00 C ATOM 45 O ALA A 4 -8.006 14.359 -6.569 1.00 0.00 O ATOM 46 CB ALA A 4 -8.333 17.639 -6.764 1.00 0.00 C ATOM 0 H ALA A 4 -5.962 18.198 -6.379 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.631 16.409 -5.160 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.332 17.203 -6.772 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.335 18.541 -6.151 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.040 17.893 -7.783 1.00 0.00 H new ATOM 52 N VAL A 5 -6.711 15.331 -8.131 1.00 0.00 N ATOM 53 CA VAL A 5 -6.667 14.151 -8.987 1.00 0.00 C ATOM 54 C VAL A 5 -5.741 13.088 -8.409 1.00 0.00 C ATOM 55 O VAL A 5 -6.014 11.891 -8.507 1.00 0.00 O ATOM 56 CB VAL A 5 -6.197 14.507 -10.410 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.816 15.144 -10.373 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.199 13.270 -11.296 1.00 0.00 C ATOM 0 H VAL A 5 -6.190 16.131 -8.489 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.682 13.757 -9.036 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.893 15.231 -10.834 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.501 15.389 -11.387 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.851 16.054 -9.775 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.105 14.446 -9.931 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.864 13.539 -12.298 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.526 12.522 -10.878 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.208 12.862 -11.348 1.00 0.00 H new ATOM 68 N PHE A 6 -4.643 13.532 -7.804 1.00 0.00 N ATOM 69 CA PHE A 6 -3.675 12.618 -7.210 1.00 0.00 C ATOM 70 C PHE A 6 -4.349 11.691 -6.203 1.00 0.00 C ATOM 71 O PHE A 6 -3.846 10.607 -5.903 1.00 0.00 O ATOM 72 CB PHE A 6 -2.553 13.403 -6.527 1.00 0.00 C ATOM 73 CG PHE A 6 -1.611 12.539 -5.738 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.404 11.215 -6.091 1.00 0.00 C ATOM 75 CD2 PHE A 6 -0.932 13.050 -4.644 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.537 10.417 -5.368 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.064 12.258 -3.918 1.00 0.00 C ATOM 78 CZ PHE A 6 0.133 10.939 -4.279 1.00 0.00 C ATOM 0 H PHE A 6 -4.402 14.519 -7.713 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.249 12.010 -8.008 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.987 13.946 -7.284 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.993 14.147 -5.863 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.926 10.802 -6.941 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.083 14.080 -4.355 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.384 9.387 -5.654 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.461 12.670 -3.068 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.809 10.318 -3.711 1.00 0.00 H new ATOM 88 N THR A 7 -5.493 12.125 -5.681 1.00 0.00 N ATOM 89 CA THR A 7 -6.236 11.337 -4.706 1.00 0.00 C ATOM 90 C THR A 7 -6.520 9.935 -5.234 1.00 0.00 C ATOM 91 O THR A 7 -6.440 8.954 -4.495 1.00 0.00 O ATOM 92 CB THR A 7 -7.569 12.014 -4.335 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.333 13.093 -3.425 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.527 11.013 -3.707 1.00 0.00 C ATOM 0 H THR A 7 -5.925 13.018 -5.918 1.00 0.00 H new ATOM 0 HA THR A 7 -5.613 11.267 -3.815 1.00 0.00 H new ATOM 0 HB THR A 7 -8.021 12.402 -5.248 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.185 13.519 -3.195 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.461 11.514 -3.453 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.727 10.208 -4.414 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.080 10.599 -2.803 1.00 0.00 H new ATOM 102 N ASP A 8 -6.852 9.848 -6.518 1.00 0.00 N ATOM 103 CA ASP A 8 -7.147 8.565 -7.146 1.00 0.00 C ATOM 104 C ASP A 8 -5.894 7.700 -7.229 1.00 0.00 C ATOM 105 O ASP A 8 -5.928 6.509 -6.923 1.00 0.00 O ATOM 106 CB ASP A 8 -7.728 8.779 -8.544 1.00 0.00 C ATOM 107 CG ASP A 8 -7.448 7.613 -9.472 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.939 6.500 -9.191 1.00 0.00 O ATOM 109 OD2 ASP A 8 -6.737 7.814 -10.479 1.00 0.00 O ATOM 0 H ASP A 8 -6.923 10.650 -7.144 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.883 8.048 -6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.805 8.928 -8.468 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.309 9.690 -8.973 1.00 0.00 H new ATOM 114 N ASN A 9 -4.788 8.307 -7.646 1.00 0.00 N ATOM 115 CA ASN A 9 -3.523 7.592 -7.771 1.00 0.00 C ATOM 116 C ASN A 9 -2.990 7.186 -6.401 1.00 0.00 C ATOM 117 O ASN A 9 -2.434 6.100 -6.236 1.00 0.00 O ATOM 118 CB ASN A 9 -2.492 8.459 -8.496 1.00 0.00 C ATOM 119 CG ASN A 9 -2.480 8.214 -9.993 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.419 8.103 -10.606 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.664 8.129 -10.587 1.00 0.00 N ATOM 0 H ASN A 9 -4.742 9.293 -7.903 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.701 6.688 -8.354 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.706 9.510 -8.304 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.501 8.257 -8.090 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.720 7.965 -11.592 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.518 8.227 -10.038 1.00 0.00 H new ATOM 128 N TYR A 10 -3.163 8.066 -5.421 1.00 0.00 N ATOM 129 CA TYR A 10 -2.698 7.801 -4.064 1.00 0.00 C ATOM 130 C TYR A 10 -3.554 6.730 -3.394 1.00 0.00 C ATOM 131 O TYR A 10 -3.035 5.785 -2.799 1.00 0.00 O ATOM 132 CB TYR A 10 -2.724 9.085 -3.234 1.00 0.00 C ATOM 133 CG TYR A 10 -3.057 8.856 -1.776 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.250 8.056 -0.977 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.178 9.440 -1.199 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.550 7.843 0.355 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.484 9.234 0.132 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.667 8.435 0.905 1.00 0.00 C ATOM 139 OH TYR A 10 -3.970 8.227 2.231 1.00 0.00 O ATOM 0 H TYR A 10 -3.622 8.969 -5.541 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.673 7.436 -4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.752 9.573 -3.304 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.456 9.770 -3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.373 7.593 -1.404 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.821 10.065 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.913 7.216 0.962 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.359 9.696 0.566 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.788 8.716 2.460 1.00 0.00 H new ATOM 149 N THR A 11 -4.870 6.885 -3.496 1.00 0.00 N ATOM 150 CA THR A 11 -5.800 5.934 -2.900 1.00 0.00 C ATOM 151 C THR A 11 -5.624 4.544 -3.501 1.00 0.00 C ATOM 152 O THR A 11 -5.639 3.542 -2.786 1.00 0.00 O ATOM 153 CB THR A 11 -7.261 6.382 -3.090 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.059 5.929 -1.991 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.828 5.839 -4.393 1.00 0.00 C ATOM 0 H THR A 11 -5.316 7.660 -3.986 1.00 0.00 H new ATOM 0 HA THR A 11 -5.575 5.898 -1.834 1.00 0.00 H new ATOM 0 HB THR A 11 -7.282 7.471 -3.129 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.986 6.219 -2.118 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.861 6.168 -4.506 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.236 6.209 -5.230 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.794 4.750 -4.379 1.00 0.00 H new ATOM 163 N ARG A 12 -5.458 4.490 -4.818 1.00 0.00 N ATOM 164 CA ARG A 12 -5.279 3.222 -5.515 1.00 0.00 C ATOM 165 C ARG A 12 -3.892 2.645 -5.248 1.00 0.00 C ATOM 166 O ARG A 12 -3.731 1.433 -5.097 1.00 0.00 O ATOM 167 CB ARG A 12 -5.484 3.409 -7.020 1.00 0.00 C ATOM 168 CG ARG A 12 -4.500 4.379 -7.652 1.00 0.00 C ATOM 169 CD ARG A 12 -3.234 3.669 -8.109 1.00 0.00 C ATOM 170 NE ARG A 12 -3.375 3.108 -9.449 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.429 2.395 -10.051 1.00 0.00 C ATOM 172 NH1 ARG A 12 -1.279 2.159 -9.433 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.631 1.918 -11.272 1.00 0.00 N ATOM 0 H ARG A 12 -5.444 5.310 -5.424 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.024 2.521 -5.138 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.395 2.441 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.498 3.766 -7.199 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.969 4.872 -8.503 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.243 5.158 -6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.400 4.371 -8.096 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.991 2.872 -7.406 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.248 3.272 -9.951 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.120 2.525 -8.494 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.554 1.611 -9.897 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.514 2.098 -11.750 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.904 1.371 -11.733 1.00 0.00 H new ATOM 187 N LEU A 13 -2.894 3.520 -5.191 1.00 0.00 N ATOM 188 CA LEU A 13 -1.520 3.098 -4.942 1.00 0.00 C ATOM 189 C LEU A 13 -1.330 2.694 -3.483 1.00 0.00 C ATOM 190 O LEU A 13 -0.521 1.821 -3.171 1.00 0.00 O ATOM 191 CB LEU A 13 -0.548 4.222 -5.302 1.00 0.00 C ATOM 192 CG LEU A 13 0.939 3.896 -5.155 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.219 2.469 -5.600 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.783 4.881 -5.951 1.00 0.00 C ATOM 0 H LEU A 13 -3.010 4.526 -5.314 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.313 2.231 -5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.734 4.519 -6.334 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.774 5.085 -4.676 1.00 0.00 H new ATOM 0 HG LEU A 13 1.209 3.986 -4.103 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.282 2.255 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.643 1.777 -4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.933 2.351 -6.645 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.838 4.633 -5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.511 4.824 -7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.605 5.892 -5.584 1.00 0.00 H new ATOM 206 N ARG A 14 -2.084 3.334 -2.594 1.00 0.00 N ATOM 207 CA ARG A 14 -1.999 3.041 -1.169 1.00 0.00 C ATOM 208 C ARG A 14 -2.234 1.556 -0.904 1.00 0.00 C ATOM 209 O ARG A 14 -1.791 1.017 0.110 1.00 0.00 O ATOM 210 CB ARG A 14 -3.019 3.876 -0.393 1.00 0.00 C ATOM 211 CG ARG A 14 -4.416 3.276 -0.383 1.00 0.00 C ATOM 212 CD ARG A 14 -4.697 2.540 0.918 1.00 0.00 C ATOM 213 NE ARG A 14 -5.609 1.416 0.725 1.00 0.00 N ATOM 214 CZ ARG A 14 -6.182 0.755 1.725 1.00 0.00 C ATOM 215 NH1 ARG A 14 -5.941 1.106 2.980 1.00 0.00 N ATOM 216 NH2 ARG A 14 -7.001 -0.257 1.469 1.00 0.00 N ATOM 0 H ARG A 14 -2.760 4.058 -2.836 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.996 3.299 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.675 3.991 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.065 4.874 -0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.154 4.066 -0.522 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.524 2.588 -1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.759 2.178 1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.125 3.234 1.642 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.817 1.122 -0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.314 1.885 3.180 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.382 0.597 3.746 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.191 -0.528 0.504 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.441 -0.764 2.237 1.00 0.00 H new ATOM 230 N LYS A 15 -2.935 0.901 -1.823 1.00 0.00 N ATOM 231 CA LYS A 15 -3.229 -0.521 -1.691 1.00 0.00 C ATOM 232 C LYS A 15 -1.968 -1.358 -1.880 1.00 0.00 C ATOM 233 O LYS A 15 -1.779 -2.372 -1.209 1.00 0.00 O ATOM 234 CB LYS A 15 -4.290 -0.941 -2.712 1.00 0.00 C ATOM 235 CG LYS A 15 -3.730 -1.196 -4.101 1.00 0.00 C ATOM 236 CD LYS A 15 -4.808 -1.086 -5.165 1.00 0.00 C ATOM 237 CE LYS A 15 -5.476 -2.428 -5.422 1.00 0.00 C ATOM 238 NZ LYS A 15 -6.763 -2.276 -6.156 1.00 0.00 N ATOM 0 H LYS A 15 -3.310 1.332 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.612 -0.695 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.786 -1.845 -2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.051 -0.163 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.936 -0.480 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.282 -2.189 -4.137 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.558 -0.359 -4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.370 -0.713 -6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.803 -3.064 -5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.657 -2.931 -4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.187 -3.213 -6.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.415 -1.690 -5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.587 -1.819 -7.074 1.00 0.00 H new ATOM 252 N GLN A 16 -1.107 -0.924 -2.796 1.00 0.00 N ATOM 253 CA GLN A 16 0.137 -1.634 -3.071 1.00 0.00 C ATOM 254 C GLN A 16 1.042 -1.642 -1.844 1.00 0.00 C ATOM 255 O GLN A 16 1.839 -2.560 -1.655 1.00 0.00 O ATOM 256 CB GLN A 16 0.865 -0.990 -4.252 1.00 0.00 C ATOM 257 CG GLN A 16 0.215 -1.276 -5.597 1.00 0.00 C ATOM 258 CD GLN A 16 0.758 -2.531 -6.252 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.607 -2.462 -7.141 1.00 0.00 O ATOM 260 NE2 GLN A 16 0.271 -3.686 -5.815 1.00 0.00 N ATOM 0 H GLN A 16 -1.248 -0.085 -3.359 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.110 -2.665 -3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.905 0.088 -4.099 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.895 -1.347 -4.272 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.862 -1.378 -5.462 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.374 -0.426 -6.261 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.432 -3.696 -5.076 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.600 -4.563 -6.218 1.00 0.00 H new ATOM 269 N MET A 17 0.913 -0.613 -1.012 1.00 0.00 N ATOM 270 CA MET A 17 1.719 -0.503 0.198 1.00 0.00 C ATOM 271 C MET A 17 1.524 -1.721 1.094 1.00 0.00 C ATOM 272 O MET A 17 2.331 -1.984 1.985 1.00 0.00 O ATOM 273 CB MET A 17 1.357 0.771 0.963 1.00 0.00 C ATOM 274 CG MET A 17 1.409 2.028 0.110 1.00 0.00 C ATOM 275 SD MET A 17 3.081 2.680 -0.065 1.00 0.00 S ATOM 276 CE MET A 17 2.783 4.435 0.128 1.00 0.00 C ATOM 0 H MET A 17 0.258 0.156 -1.154 1.00 0.00 H new ATOM 0 HA MET A 17 2.767 -0.456 -0.097 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.354 0.664 1.377 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.039 0.885 1.806 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.003 1.809 -0.878 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.770 2.791 0.555 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.726 4.976 0.044 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.099 4.776 -0.649 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.342 4.624 1.107 1.00 0.00 H new ATOM 286 N ALA A 18 0.447 -2.462 0.852 1.00 0.00 N ATOM 287 CA ALA A 18 0.147 -3.653 1.636 1.00 0.00 C ATOM 288 C ALA A 18 1.225 -4.716 1.454 1.00 0.00 C ATOM 289 O ALA A 18 1.752 -5.255 2.428 1.00 0.00 O ATOM 290 CB ALA A 18 -1.216 -4.210 1.251 1.00 0.00 C ATOM 0 H ALA A 18 -0.232 -2.258 0.119 1.00 0.00 H new ATOM 0 HA ALA A 18 0.127 -3.369 2.688 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.427 -5.099 1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.983 -3.458 1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.216 -4.472 0.193 1.00 0.00 H new ATOM 296 N VAL A 19 1.549 -5.015 0.200 1.00 0.00 N ATOM 297 CA VAL A 19 2.565 -6.014 -0.110 1.00 0.00 C ATOM 298 C VAL A 19 3.956 -5.520 0.271 1.00 0.00 C ATOM 299 O VAL A 19 4.725 -6.233 0.915 1.00 0.00 O ATOM 300 CB VAL A 19 2.554 -6.379 -1.607 1.00 0.00 C ATOM 301 CG1 VAL A 19 3.948 -6.774 -2.070 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.558 -7.497 -1.875 1.00 0.00 C ATOM 0 H VAL A 19 1.123 -4.580 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 19 2.325 -6.902 0.475 1.00 0.00 H new ATOM 0 HB VAL A 19 2.243 -5.502 -2.175 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.921 -7.028 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.633 -5.940 -1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.290 -7.637 -1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.563 -7.742 -2.937 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.837 -8.379 -1.298 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.559 -7.173 -1.582 1.00 0.00 H new ATOM 312 N LYS A 20 4.273 -4.294 -0.131 1.00 0.00 N ATOM 313 CA LYS A 20 5.571 -3.701 0.170 1.00 0.00 C ATOM 314 C LYS A 20 5.854 -3.744 1.668 1.00 0.00 C ATOM 315 O LYS A 20 7.005 -3.858 2.090 1.00 0.00 O ATOM 316 CB LYS A 20 5.622 -2.255 -0.329 1.00 0.00 C ATOM 317 CG LYS A 20 5.210 -1.236 0.719 1.00 0.00 C ATOM 318 CD LYS A 20 5.404 0.186 0.219 1.00 0.00 C ATOM 319 CE LYS A 20 5.715 1.141 1.362 1.00 0.00 C ATOM 320 NZ LYS A 20 4.727 1.019 2.470 1.00 0.00 N ATOM 0 H LYS A 20 3.648 -3.691 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 20 6.337 -4.283 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.635 -2.030 -0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.970 -2.156 -1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.164 -1.390 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.796 -1.387 1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.216 0.210 -0.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.504 0.517 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.716 0.938 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.718 2.165 0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.325 1.955 2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.965 0.371 2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.200 0.646 3.318 1.00 0.00 H new ATOM 334 N LYS A 21 4.798 -3.653 2.468 1.00 0.00 N ATOM 335 CA LYS A 21 4.932 -3.684 3.920 1.00 0.00 C ATOM 336 C LYS A 21 5.475 -5.031 4.388 1.00 0.00 C ATOM 337 O LYS A 21 6.464 -5.092 5.118 1.00 0.00 O ATOM 338 CB LYS A 21 3.581 -3.408 4.584 1.00 0.00 C ATOM 339 CG LYS A 21 3.690 -3.025 6.049 1.00 0.00 C ATOM 340 CD LYS A 21 3.844 -4.250 6.936 1.00 0.00 C ATOM 341 CE LYS A 21 3.343 -3.984 8.347 1.00 0.00 C ATOM 342 NZ LYS A 21 3.356 -5.217 9.182 1.00 0.00 N ATOM 0 H LYS A 21 3.838 -3.557 2.136 1.00 0.00 H new ATOM 0 HA LYS A 21 5.638 -2.906 4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.077 -2.606 4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.954 -4.295 4.495 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.544 -2.363 6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.802 -2.468 6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.292 -5.085 6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.893 -4.546 6.971 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.965 -3.222 8.816 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.329 -3.586 8.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.008 -4.994 10.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.742 -5.936 8.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.327 -5.583 9.245 1.00 0.00 H new ATOM 356 N TYR A 22 4.822 -6.106 3.961 1.00 0.00 N ATOM 357 CA TYR A 22 5.239 -7.452 4.337 1.00 0.00 C ATOM 358 C TYR A 22 6.517 -7.851 3.606 1.00 0.00 C ATOM 359 O TYR A 22 7.480 -8.313 4.220 1.00 0.00 O ATOM 360 CB TYR A 22 4.128 -8.457 4.031 1.00 0.00 C ATOM 361 CG TYR A 22 4.265 -9.118 2.678 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.342 -9.950 2.396 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.320 -8.911 1.682 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.472 -10.556 1.162 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.441 -9.513 0.445 1.00 0.00 C ATOM 366 CZ TYR A 22 4.519 -10.335 0.189 1.00 0.00 C ATOM 367 OH TYR A 22 4.645 -10.936 -1.042 1.00 0.00 O ATOM 0 H TYR A 22 4.002 -6.072 3.355 1.00 0.00 H new ATOM 0 HA TYR A 22 5.439 -7.457 5.409 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.123 -9.226 4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.165 -7.948 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.090 -10.126 3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.475 -8.268 1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.315 -11.200 0.960 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.696 -9.341 -0.318 1.00 0.00 H new ATOM 0 HH TYR A 22 3.890 -10.678 -1.611 1.00 0.00 H new ATOM 377 N LEU A 23 6.519 -7.669 2.290 1.00 0.00 N ATOM 378 CA LEU A 23 7.678 -8.008 1.472 1.00 0.00 C ATOM 379 C LEU A 23 8.937 -7.332 2.005 1.00 0.00 C ATOM 380 O LEU A 23 10.039 -7.863 1.878 1.00 0.00 O ATOM 381 CB LEU A 23 7.440 -7.595 0.018 1.00 0.00 C ATOM 382 CG LEU A 23 8.543 -6.759 -0.631 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.310 -6.639 -2.129 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.618 -5.382 0.012 1.00 0.00 C ATOM 0 H LEU A 23 5.731 -7.288 1.767 1.00 0.00 H new ATOM 0 HA LEU A 23 7.820 -9.088 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.298 -8.498 -0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.508 -7.032 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 23 9.496 -7.264 -0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.105 -6.041 -2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.309 -7.632 -2.578 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.349 -6.158 -2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.409 -4.801 -0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.665 -4.869 -0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.834 -5.488 1.075 1.00 0.00 H new ATOM 396 N ASN A 24 8.764 -6.158 2.603 1.00 0.00 N ATOM 397 CA ASN A 24 9.887 -5.410 3.158 1.00 0.00 C ATOM 398 C ASN A 24 10.443 -6.103 4.398 1.00 0.00 C ATOM 399 O ASN A 24 11.644 -6.055 4.662 1.00 0.00 O ATOM 400 CB ASN A 24 9.454 -3.985 3.508 1.00 0.00 C ATOM 401 CG ASN A 24 9.661 -3.019 2.357 1.00 0.00 C ATOM 402 OD1 ASN A 24 10.843 -3.061 1.754 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 8.768 -2.244 2.014 1.00 0.00 N flip ATOM 0 H ASN A 24 7.858 -5.704 2.716 1.00 0.00 H new ATOM 0 HA ASN A 24 10.672 -5.369 2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.402 -3.987 3.792 1.00 0.00 H new ATOM 0 HB3 ASN A 24 10.017 -3.639 4.375 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.874 -2.246 2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.922 -1.600 1.238 1.00 0.00 H new ATOM 410 N SER A 25 9.561 -6.749 5.154 1.00 0.00 N ATOM 411 CA SER A 25 9.963 -7.450 6.368 1.00 0.00 C ATOM 412 C SER A 25 10.635 -8.778 6.031 1.00 0.00 C ATOM 413 O SER A 25 11.543 -9.222 6.734 1.00 0.00 O ATOM 414 CB SER A 25 8.750 -7.693 7.267 1.00 0.00 C ATOM 415 OG SER A 25 9.150 -8.022 8.586 1.00 0.00 O ATOM 0 H SER A 25 8.564 -6.802 4.947 1.00 0.00 H new ATOM 0 HA SER A 25 10.680 -6.824 6.899 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.123 -6.802 7.286 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.144 -8.500 6.855 1.00 0.00 H new ATOM 0 HG SER A 25 8.356 -8.171 9.141 1.00 0.00 H new ATOM 421 N ILE A 26 10.182 -9.406 4.951 1.00 0.00 N ATOM 422 CA ILE A 26 10.739 -10.682 4.520 1.00 0.00 C ATOM 423 C ILE A 26 11.735 -10.491 3.382 1.00 0.00 C ATOM 424 O ILE A 26 12.885 -10.923 3.470 1.00 0.00 O ATOM 425 CB ILE A 26 9.634 -11.653 4.063 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.172 -12.603 2.990 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.433 -10.879 3.539 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.948 -12.108 1.578 1.00 0.00 C ATOM 0 H ILE A 26 9.431 -9.052 4.359 1.00 0.00 H new ATOM 0 HA ILE A 26 11.253 -11.109 5.381 1.00 0.00 H new ATOM 0 HB ILE A 26 9.314 -12.246 4.920 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.240 -12.751 3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.695 -13.576 3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.660 -11.579 3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.039 -10.239 4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.738 -10.264 2.692 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.354 -12.831 0.870 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.879 -11.987 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.449 -11.149 1.445 1.00 0.00 H new ATOM 440 N LEU A 27 11.288 -9.838 2.315 1.00 0.00 N ATOM 441 CA LEU A 27 12.141 -9.587 1.159 1.00 0.00 C ATOM 442 C LEU A 27 13.291 -8.653 1.523 1.00 0.00 C ATOM 443 O LEU A 27 14.393 -8.772 0.991 1.00 0.00 O ATOM 444 CB LEU A 27 11.321 -8.983 0.017 1.00 0.00 C ATOM 445 CG LEU A 27 11.781 -9.334 -1.398 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.600 -9.351 -2.355 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.841 -8.351 -1.874 1.00 0.00 C ATOM 0 H LEU A 27 10.340 -9.473 2.226 1.00 0.00 H new ATOM 0 HA LEU A 27 12.560 -10.539 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.285 -9.304 0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.332 -7.898 0.123 1.00 0.00 H new ATOM 0 HG LEU A 27 12.221 -10.331 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.947 -9.603 -3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.875 -10.095 -2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.130 -8.368 -2.370 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.157 -8.616 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.427 -7.343 -1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.700 -8.389 -1.204 1.00 0.00 H new ATOM 459 N ASN A 28 13.025 -7.724 2.437 1.00 0.00 N ATOM 460 CA ASN A 28 14.039 -6.771 2.874 1.00 0.00 C ATOM 461 C ASN A 28 14.310 -6.913 4.368 1.00 0.00 C ATOM 462 O ASN A 28 14.981 -6.076 4.971 1.00 0.00 O ATOM 463 CB ASN A 28 13.593 -5.341 2.559 1.00 0.00 C ATOM 464 CG ASN A 28 14.445 -4.302 3.261 1.00 0.00 C ATOM 465 OD1 ASN A 28 14.014 -3.886 4.446 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.480 -3.879 2.745 1.00 0.00 N flip ATOM 0 H ASN A 28 12.117 -7.611 2.888 1.00 0.00 H new ATOM 0 HA ASN A 28 14.961 -6.985 2.333 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.639 -5.178 1.482 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.552 -5.214 2.856 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.774 -4.227 1.832 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.043 -3.181 3.230 1.00 0.00 H new ATOM 473 N GLY A 29 13.785 -7.981 4.961 1.00 0.00 N ATOM 474 CA GLY A 29 13.982 -8.214 6.380 1.00 0.00 C ATOM 475 C GLY A 29 14.042 -9.690 6.722 1.00 0.00 C ATOM 476 O GLY A 29 14.408 -10.061 7.837 1.00 0.00 O ATOM 0 H GLY A 29 13.227 -8.689 4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.906 -7.732 6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.170 -7.748 6.938 1.00 0.00 H new TER 480 GLY A 29