USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 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= -0.684 F(o=-5,f=-2.8) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -2.12! C(o=-5.2!,f=-2.8!) USER MOD Single : A 1 HIS : no HD1:sc= 0.0558 K(o=0.056,f=-0.98) USER MOD Single : A 1 HIS N :NH3+ 167:sc= 0.0791 (180deg=-0.125) USER MOD Single : A 2 SER OG : rot 180:sc= -0.044 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0784 X(o=-0.078,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 :FLIP amide:sc= -0.717 F(o=-2.9!,f=-0.72) USER MOD Single : A 17 MET CE :methyl -177:sc= 0 (180deg=-0.00758) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.432 14.757 -14.630 1.00 0.00 N ATOM 2 CA HIS A 1 -10.226 14.416 -13.885 1.00 0.00 C ATOM 3 C HIS A 1 -9.147 15.477 -14.082 1.00 0.00 C ATOM 4 O HIS A 1 -7.958 15.164 -14.143 1.00 0.00 O ATOM 5 CB HIS A 1 -9.699 13.049 -14.325 1.00 0.00 C ATOM 6 CG HIS A 1 -10.414 11.898 -13.686 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.784 11.751 -13.720 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.940 10.835 -12.995 1.00 0.00 C ATOM 9 CE1 HIS A 1 -12.122 10.648 -13.076 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.021 10.073 -12.627 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.064 13.932 -14.664 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.919 15.547 -14.160 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.175 15.036 -15.598 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.482 14.375 -12.826 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.788 12.966 -15.408 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.637 12.984 -14.087 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.904 10.625 -12.774 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.128 10.279 -12.940 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.981 9.204 -12.094 1.00 0.00 H new ATOM 19 N SER A 2 -9.571 16.733 -14.182 1.00 0.00 N ATOM 20 CA SER A 2 -8.642 17.840 -14.377 1.00 0.00 C ATOM 21 C SER A 2 -7.829 18.096 -13.112 1.00 0.00 C ATOM 22 O SER A 2 -6.602 18.193 -13.157 1.00 0.00 O ATOM 23 CB SER A 2 -9.401 19.107 -14.774 1.00 0.00 C ATOM 24 OG SER A 2 -10.385 19.435 -13.808 1.00 0.00 O ATOM 0 H SER A 2 -10.552 17.009 -14.131 1.00 0.00 H new ATOM 0 HA SER A 2 -7.957 17.569 -15.180 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.701 19.936 -14.881 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.874 18.962 -15.745 1.00 0.00 H new ATOM 0 HG SER A 2 -10.855 20.249 -14.084 1.00 0.00 H new ATOM 30 N ASP A 3 -8.521 18.203 -11.983 1.00 0.00 N ATOM 31 CA ASP A 3 -7.865 18.447 -10.704 1.00 0.00 C ATOM 32 C ASP A 3 -8.190 17.340 -9.706 1.00 0.00 C ATOM 33 O ASP A 3 -9.117 16.557 -9.913 1.00 0.00 O ATOM 34 CB ASP A 3 -8.292 19.802 -10.137 1.00 0.00 C ATOM 35 CG ASP A 3 -9.789 20.022 -10.228 1.00 0.00 C ATOM 36 OD1 ASP A 3 -10.542 19.029 -10.137 1.00 0.00 O ATOM 37 OD2 ASP A 3 -10.209 21.186 -10.390 1.00 0.00 O ATOM 0 H ASP A 3 -9.536 18.125 -11.928 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.788 18.455 -10.873 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.980 19.871 -9.095 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.777 20.597 -10.677 1.00 0.00 H new ATOM 42 N ALA A 4 -7.420 17.279 -8.625 1.00 0.00 N ATOM 43 CA ALA A 4 -7.626 16.268 -7.596 1.00 0.00 C ATOM 44 C ALA A 4 -7.414 14.865 -8.153 1.00 0.00 C ATOM 45 O ALA A 4 -7.957 13.890 -7.633 1.00 0.00 O ATOM 46 CB ALA A 4 -9.021 16.397 -7.002 1.00 0.00 C ATOM 0 H ALA A 4 -6.647 17.918 -8.439 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.890 16.432 -6.809 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.162 15.636 -6.235 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.137 17.386 -6.558 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.765 16.262 -7.787 1.00 0.00 H new ATOM 52 N VAL A 5 -6.622 14.769 -9.217 1.00 0.00 N ATOM 53 CA VAL A 5 -6.338 13.485 -9.845 1.00 0.00 C ATOM 54 C VAL A 5 -5.492 12.602 -8.934 1.00 0.00 C ATOM 55 O VAL A 5 -5.504 11.377 -9.054 1.00 0.00 O ATOM 56 CB VAL A 5 -5.606 13.667 -11.188 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.363 14.525 -11.007 1.00 0.00 C ATOM 58 CG2 VAL A 5 -5.248 12.315 -11.787 1.00 0.00 C ATOM 0 H VAL A 5 -6.166 15.566 -9.662 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.298 13.002 -10.025 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.274 14.180 -11.880 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.859 14.642 -11.966 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.650 15.505 -10.625 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.688 14.043 -10.299 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.731 12.463 -12.735 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.598 11.773 -11.100 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.158 11.739 -11.955 1.00 0.00 H new ATOM 68 N PHE A 6 -4.760 13.233 -8.022 1.00 0.00 N ATOM 69 CA PHE A 6 -3.907 12.505 -7.089 1.00 0.00 C ATOM 70 C PHE A 6 -4.711 11.461 -6.319 1.00 0.00 C ATOM 71 O PHE A 6 -4.159 10.484 -5.812 1.00 0.00 O ATOM 72 CB PHE A 6 -3.240 13.474 -6.112 1.00 0.00 C ATOM 73 CG PHE A 6 -2.454 12.790 -5.031 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.922 11.527 -5.236 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.249 13.408 -3.808 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.198 10.894 -4.243 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.525 12.780 -2.811 1.00 0.00 C ATOM 78 CZ PHE A 6 -1.000 11.521 -3.029 1.00 0.00 C ATOM 0 H PHE A 6 -4.740 14.247 -7.909 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.136 11.993 -7.664 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.577 14.138 -6.667 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.006 14.099 -5.653 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.075 11.031 -6.183 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.659 14.391 -3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.788 9.910 -4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.370 13.273 -1.863 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.436 11.028 -2.251 1.00 0.00 H new ATOM 88 N THR A 7 -6.020 11.676 -6.233 1.00 0.00 N ATOM 89 CA THR A 7 -6.901 10.757 -5.524 1.00 0.00 C ATOM 90 C THR A 7 -6.747 9.333 -6.047 1.00 0.00 C ATOM 91 O THR A 7 -6.761 8.373 -5.277 1.00 0.00 O ATOM 92 CB THR A 7 -8.376 11.182 -5.650 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.649 12.272 -4.763 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.303 10.018 -5.332 1.00 0.00 C ATOM 0 H THR A 7 -6.494 12.479 -6.646 1.00 0.00 H new ATOM 0 HA THR A 7 -6.611 10.788 -4.474 1.00 0.00 H new ATOM 0 HB THR A 7 -8.554 11.498 -6.678 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.588 12.537 -4.850 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.339 10.342 -5.427 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.113 9.201 -6.028 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.122 9.677 -4.313 1.00 0.00 H new ATOM 102 N ASP A 8 -6.600 9.204 -7.361 1.00 0.00 N ATOM 103 CA ASP A 8 -6.442 7.897 -7.988 1.00 0.00 C ATOM 104 C ASP A 8 -5.108 7.266 -7.600 1.00 0.00 C ATOM 105 O ASP A 8 -5.045 6.085 -7.260 1.00 0.00 O ATOM 106 CB ASP A 8 -6.537 8.023 -9.510 1.00 0.00 C ATOM 107 CG ASP A 8 -7.466 9.140 -9.941 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.616 9.177 -9.456 1.00 0.00 O ATOM 109 OD2 ASP A 8 -7.042 9.979 -10.764 1.00 0.00 O ATOM 0 H ASP A 8 -6.587 9.989 -8.013 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.246 7.252 -7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.543 8.203 -9.920 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.889 7.080 -9.929 1.00 0.00 H new ATOM 114 N ASN A 9 -4.045 8.062 -7.654 1.00 0.00 N ATOM 115 CA ASN A 9 -2.712 7.580 -7.310 1.00 0.00 C ATOM 116 C ASN A 9 -2.615 7.266 -5.820 1.00 0.00 C ATOM 117 O ASN A 9 -1.990 6.282 -5.422 1.00 0.00 O ATOM 118 CB ASN A 9 -1.657 8.621 -7.692 1.00 0.00 C ATOM 119 CG ASN A 9 -1.112 8.405 -9.091 1.00 0.00 C ATOM 120 OD1 ASN A 9 0.100 8.329 -9.292 1.00 0.00 O ATOM 121 ND2 ASN A 9 -2.009 8.304 -10.065 1.00 0.00 N ATOM 0 H ASN A 9 -4.081 9.043 -7.932 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.528 6.663 -7.870 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.093 9.618 -7.625 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.837 8.583 -6.975 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.703 8.157 -11.027 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.004 8.373 -9.851 1.00 0.00 H new ATOM 128 N TYR A 10 -3.238 8.106 -5.002 1.00 0.00 N ATOM 129 CA TYR A 10 -3.222 7.919 -3.556 1.00 0.00 C ATOM 130 C TYR A 10 -4.031 6.689 -3.156 1.00 0.00 C ATOM 131 O TYR A 10 -3.582 5.867 -2.357 1.00 0.00 O ATOM 132 CB TYR A 10 -3.777 9.159 -2.853 1.00 0.00 C ATOM 133 CG TYR A 10 -4.550 8.846 -1.592 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.898 8.406 -0.446 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.931 8.988 -1.546 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.600 8.117 0.708 1.00 0.00 C ATOM 137 CE2 TYR A 10 -6.641 8.704 -0.396 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.971 8.268 0.729 1.00 0.00 C ATOM 139 OH TYR A 10 -6.674 7.982 1.876 1.00 0.00 O ATOM 0 H TYR A 10 -3.761 8.924 -5.315 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.188 7.767 -3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.951 9.826 -2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.427 9.697 -3.543 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.825 8.288 -0.458 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.459 9.327 -2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.078 7.775 1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.714 8.822 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.629 8.142 1.723 1.00 0.00 H new ATOM 149 N THR A 11 -5.229 6.568 -3.720 1.00 0.00 N ATOM 150 CA THR A 11 -6.103 5.440 -3.423 1.00 0.00 C ATOM 151 C THR A 11 -5.482 4.127 -3.886 1.00 0.00 C ATOM 152 O THR A 11 -5.504 3.131 -3.164 1.00 0.00 O ATOM 153 CB THR A 11 -7.481 5.607 -4.090 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.496 5.011 -3.275 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.495 4.970 -5.472 1.00 0.00 C ATOM 0 H THR A 11 -5.616 7.238 -4.385 1.00 0.00 H new ATOM 0 HA THR A 11 -6.232 5.416 -2.341 1.00 0.00 H new ATOM 0 HB THR A 11 -7.681 6.673 -4.197 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.369 5.123 -3.706 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.479 5.101 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.742 5.446 -6.100 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.275 3.906 -5.385 1.00 0.00 H new ATOM 163 N ARG A 12 -4.928 4.134 -5.095 1.00 0.00 N ATOM 164 CA ARG A 12 -4.301 2.943 -5.654 1.00 0.00 C ATOM 165 C ARG A 12 -2.969 2.656 -4.968 1.00 0.00 C ATOM 166 O ARG A 12 -2.643 1.505 -4.676 1.00 0.00 O ATOM 167 CB ARG A 12 -4.087 3.112 -7.159 1.00 0.00 C ATOM 168 CG ARG A 12 -3.138 4.245 -7.515 1.00 0.00 C ATOM 169 CD ARG A 12 -1.699 3.760 -7.605 1.00 0.00 C ATOM 170 NE ARG A 12 -1.445 3.029 -8.844 1.00 0.00 N ATOM 171 CZ ARG A 12 -1.425 3.600 -10.043 1.00 0.00 C ATOM 172 NH1 ARG A 12 -1.644 4.902 -10.164 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.187 2.868 -11.124 1.00 0.00 N ATOM 0 H ARG A 12 -4.901 4.951 -5.705 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.967 2.098 -5.482 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.697 2.180 -7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.050 3.292 -7.637 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.435 4.684 -8.467 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.211 5.032 -6.764 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.024 4.614 -7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.479 3.117 -6.753 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.274 2.025 -8.785 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.828 5.467 -9.335 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.628 5.338 -11.086 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.019 1.866 -11.035 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.172 3.307 -12.044 1.00 0.00 H new ATOM 187 N LEU A 13 -2.201 3.711 -4.715 1.00 0.00 N ATOM 188 CA LEU A 13 -0.903 3.573 -4.063 1.00 0.00 C ATOM 189 C LEU A 13 -1.059 3.023 -2.649 1.00 0.00 C ATOM 190 O LEU A 13 -0.197 2.296 -2.157 1.00 0.00 O ATOM 191 CB LEU A 13 -0.186 4.924 -4.022 1.00 0.00 C ATOM 192 CG LEU A 13 1.169 4.943 -3.313 1.00 0.00 C ATOM 193 CD1 LEU A 13 0.981 4.966 -1.804 1.00 0.00 C ATOM 194 CD2 LEU A 13 2.005 3.742 -3.730 1.00 0.00 C ATOM 0 H LEU A 13 -2.455 4.670 -4.951 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.306 2.869 -4.642 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.043 5.268 -5.046 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.840 5.645 -3.532 1.00 0.00 H new ATOM 0 HG LEU A 13 1.699 5.849 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.956 4.979 -1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.421 5.857 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.431 4.078 -1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.966 3.771 -3.216 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.480 2.824 -3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.169 3.769 -4.807 1.00 0.00 H new ATOM 206 N ARG A 14 -2.165 3.374 -2.002 1.00 0.00 N ATOM 207 CA ARG A 14 -2.435 2.915 -0.645 1.00 0.00 C ATOM 208 C ARG A 14 -2.437 1.391 -0.577 1.00 0.00 C ATOM 209 O ARG A 14 -2.063 0.803 0.438 1.00 0.00 O ATOM 210 CB ARG A 14 -3.778 3.460 -0.156 1.00 0.00 C ATOM 211 CG ARG A 14 -3.666 4.785 0.580 1.00 0.00 C ATOM 212 CD ARG A 14 -4.754 4.931 1.633 1.00 0.00 C ATOM 213 NE ARG A 14 -4.566 4.003 2.745 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.700 4.204 3.732 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.945 5.294 3.744 1.00 0.00 N ATOM 216 NH2 ARG A 14 -3.587 3.313 4.709 1.00 0.00 N ATOM 0 H ARG A 14 -2.889 3.975 -2.396 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.642 3.290 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.443 3.584 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.240 2.726 0.504 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.687 4.858 1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.736 5.606 -0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.758 5.953 2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.728 4.756 1.175 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.131 3.154 2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.028 5.980 2.994 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.281 5.446 4.503 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.165 2.473 4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.922 3.468 5.466 1.00 0.00 H new ATOM 230 N LYS A 15 -2.862 0.756 -1.665 1.00 0.00 N ATOM 231 CA LYS A 15 -2.914 -0.699 -1.731 1.00 0.00 C ATOM 232 C LYS A 15 -1.509 -1.293 -1.754 1.00 0.00 C ATOM 233 O LYS A 15 -1.258 -2.339 -1.157 1.00 0.00 O ATOM 234 CB LYS A 15 -3.689 -1.147 -2.972 1.00 0.00 C ATOM 235 CG LYS A 15 -2.814 -1.337 -4.199 1.00 0.00 C ATOM 236 CD LYS A 15 -3.627 -1.255 -5.481 1.00 0.00 C ATOM 237 CE LYS A 15 -2.999 -2.082 -6.592 1.00 0.00 C ATOM 238 NZ LYS A 15 -3.765 -1.974 -7.865 1.00 0.00 N ATOM 0 H LYS A 15 -3.176 1.228 -2.513 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.428 -1.060 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.201 -2.084 -2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.459 -0.408 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.034 -0.576 -4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.315 -2.304 -4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.641 -1.607 -5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.704 -0.215 -5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.974 -1.751 -6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.951 -3.127 -6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.305 -2.552 -8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.736 -2.314 -7.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.789 -0.981 -8.172 1.00 0.00 H new ATOM 252 N GLN A 16 -0.597 -0.617 -2.446 1.00 0.00 N ATOM 253 CA GLN A 16 0.783 -1.078 -2.546 1.00 0.00 C ATOM 254 C GLN A 16 1.446 -1.112 -1.172 1.00 0.00 C ATOM 255 O GLN A 16 2.255 -1.994 -0.885 1.00 0.00 O ATOM 256 CB GLN A 16 1.579 -0.172 -3.487 1.00 0.00 C ATOM 257 CG GLN A 16 1.033 -0.139 -4.905 1.00 0.00 C ATOM 258 CD GLN A 16 1.082 -1.494 -5.581 1.00 0.00 C ATOM 259 OE1 GLN A 16 0.210 -2.401 -5.156 1.00 0.00 O flip ATOM 260 NE2 GLN A 16 1.896 -1.725 -6.477 1.00 0.00 N flip ATOM 0 H GLN A 16 -0.789 0.251 -2.945 1.00 0.00 H new ATOM 0 HA GLN A 16 0.773 -2.090 -2.950 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.584 0.841 -3.085 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.615 -0.510 -3.513 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.003 0.216 -4.885 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.606 0.577 -5.494 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.548 -0.999 -6.773 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.917 -2.642 -6.923 1.00 0.00 H new ATOM 269 N MET A 17 1.097 -0.147 -0.328 1.00 0.00 N ATOM 270 CA MET A 17 1.658 -0.068 1.016 1.00 0.00 C ATOM 271 C MET A 17 1.459 -1.381 1.766 1.00 0.00 C ATOM 272 O MET A 17 2.291 -1.772 2.584 1.00 0.00 O ATOM 273 CB MET A 17 1.014 1.081 1.794 1.00 0.00 C ATOM 274 CG MET A 17 1.078 2.416 1.070 1.00 0.00 C ATOM 275 SD MET A 17 2.764 3.030 0.894 1.00 0.00 S ATOM 276 CE MET A 17 2.594 4.683 1.564 1.00 0.00 C ATOM 0 H MET A 17 0.429 0.591 -0.550 1.00 0.00 H new ATOM 0 HA MET A 17 2.728 0.119 0.926 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.029 0.835 1.993 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.509 1.177 2.760 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.629 2.311 0.082 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.483 3.149 1.615 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.543 5.211 1.475 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.825 5.223 1.011 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.310 4.622 2.614 1.00 0.00 H new ATOM 286 N ALA A 18 0.350 -2.057 1.482 1.00 0.00 N ATOM 287 CA ALA A 18 0.043 -3.327 2.129 1.00 0.00 C ATOM 288 C ALA A 18 1.078 -4.389 1.773 1.00 0.00 C ATOM 289 O ALA A 18 1.613 -5.067 2.650 1.00 0.00 O ATOM 290 CB ALA A 18 -1.351 -3.794 1.739 1.00 0.00 C ATOM 0 H ALA A 18 -0.350 -1.746 0.809 1.00 0.00 H new ATOM 0 HA ALA A 18 0.075 -3.174 3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.567 -4.743 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.084 -3.050 2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.402 -3.924 0.658 1.00 0.00 H new ATOM 296 N VAL A 19 1.355 -4.528 0.481 1.00 0.00 N ATOM 297 CA VAL A 19 2.326 -5.508 0.009 1.00 0.00 C ATOM 298 C VAL A 19 3.744 -5.112 0.405 1.00 0.00 C ATOM 299 O VAL A 19 4.506 -5.926 0.926 1.00 0.00 O ATOM 300 CB VAL A 19 2.260 -5.672 -1.521 1.00 0.00 C ATOM 301 CG1 VAL A 19 3.611 -6.102 -2.072 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.178 -6.671 -1.903 1.00 0.00 C ATOM 0 H VAL A 19 0.921 -3.975 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 19 2.071 -6.457 0.480 1.00 0.00 H new ATOM 0 HB VAL A 19 2.005 -4.708 -1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.544 -6.213 -3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.360 -5.348 -1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.899 -7.055 -1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.145 -6.775 -2.988 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.400 -7.638 -1.453 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.212 -6.317 -1.543 1.00 0.00 H new ATOM 312 N LYS A 20 4.092 -3.854 0.156 1.00 0.00 N ATOM 313 CA LYS A 20 5.418 -3.346 0.488 1.00 0.00 C ATOM 314 C LYS A 20 5.740 -3.587 1.959 1.00 0.00 C ATOM 315 O LYS A 20 6.897 -3.796 2.326 1.00 0.00 O ATOM 316 CB LYS A 20 5.508 -1.851 0.173 1.00 0.00 C ATOM 317 CG LYS A 20 5.169 -0.959 1.355 1.00 0.00 C ATOM 318 CD LYS A 20 5.402 0.507 1.032 1.00 0.00 C ATOM 319 CE LYS A 20 5.692 1.315 2.287 1.00 0.00 C ATOM 320 NZ LYS A 20 6.438 2.567 1.981 1.00 0.00 N ATOM 0 H LYS A 20 3.474 -3.167 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 20 6.148 -3.883 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.517 -1.620 -0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.833 -1.620 -0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.127 -1.109 1.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.777 -1.244 2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.237 0.599 0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.524 0.914 0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.754 1.563 2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.271 0.709 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.616 3.089 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.345 2.330 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.875 3.158 1.336 1.00 0.00 H new ATOM 334 N LYS A 21 4.710 -3.558 2.798 1.00 0.00 N ATOM 335 CA LYS A 21 4.882 -3.776 4.229 1.00 0.00 C ATOM 336 C LYS A 21 5.394 -5.185 4.507 1.00 0.00 C ATOM 337 O LYS A 21 6.400 -5.367 5.193 1.00 0.00 O ATOM 338 CB LYS A 21 3.558 -3.548 4.963 1.00 0.00 C ATOM 339 CG LYS A 21 3.677 -3.640 6.475 1.00 0.00 C ATOM 340 CD LYS A 21 4.541 -2.523 7.035 1.00 0.00 C ATOM 341 CE LYS A 21 4.142 -2.171 8.460 1.00 0.00 C ATOM 342 NZ LYS A 21 5.296 -1.658 9.249 1.00 0.00 N ATOM 0 H LYS A 21 3.747 -3.385 2.511 1.00 0.00 H new ATOM 0 HA LYS A 21 5.620 -3.062 4.594 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.169 -2.565 4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.830 -4.283 4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.684 -3.593 6.923 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.105 -4.604 6.749 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.588 -2.826 7.013 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.451 -1.640 6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.353 -1.420 8.441 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.731 -3.053 8.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.983 -1.430 10.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.039 -2.384 9.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.673 -0.801 8.796 1.00 0.00 H new ATOM 356 N TYR A 22 4.696 -6.180 3.970 1.00 0.00 N ATOM 357 CA TYR A 22 5.080 -7.574 4.161 1.00 0.00 C ATOM 358 C TYR A 22 6.324 -7.913 3.346 1.00 0.00 C ATOM 359 O TYR A 22 7.289 -8.473 3.868 1.00 0.00 O ATOM 360 CB TYR A 22 3.929 -8.500 3.766 1.00 0.00 C ATOM 361 CG TYR A 22 4.006 -8.987 2.337 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.044 -9.810 1.918 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.042 -8.622 1.405 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.120 -10.256 0.613 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.109 -9.065 0.098 1.00 0.00 C ATOM 366 CZ TYR A 22 4.150 -9.882 -0.293 1.00 0.00 C ATOM 367 OH TYR A 22 4.221 -10.324 -1.595 1.00 0.00 O ATOM 0 H TYR A 22 3.861 -6.047 3.399 1.00 0.00 H new ATOM 0 HA TYR A 22 5.309 -7.720 5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.921 -9.361 4.434 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.985 -7.975 3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.805 -10.106 2.625 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.227 -7.981 1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.935 -10.894 0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.351 -8.773 -0.614 1.00 0.00 H new ATOM 0 HH TYR A 22 3.461 -9.971 -2.102 1.00 0.00 H new ATOM 377 N LEU A 23 6.293 -7.570 2.063 1.00 0.00 N ATOM 378 CA LEU A 23 7.418 -7.837 1.173 1.00 0.00 C ATOM 379 C LEU A 23 8.701 -7.214 1.715 1.00 0.00 C ATOM 380 O LEU A 23 9.794 -7.737 1.503 1.00 0.00 O ATOM 381 CB LEU A 23 7.126 -7.294 -0.227 1.00 0.00 C ATOM 382 CG LEU A 23 8.192 -6.376 -0.827 1.00 0.00 C ATOM 383 CD1 LEU A 23 7.877 -6.073 -2.283 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.300 -5.088 -0.023 1.00 0.00 C ATOM 0 H LEU A 23 5.502 -7.107 1.616 1.00 0.00 H new ATOM 0 HA LEU A 23 7.556 -8.917 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.982 -8.139 -0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.183 -6.749 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 23 9.153 -6.889 -0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.646 -5.419 -2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.851 -7.003 -2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.907 -5.580 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.063 -4.447 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.341 -4.571 -0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.574 -5.323 1.006 1.00 0.00 H new ATOM 396 N ASN A 24 8.558 -6.095 2.418 1.00 0.00 N ATOM 397 CA ASN A 24 9.706 -5.402 2.992 1.00 0.00 C ATOM 398 C ASN A 24 10.304 -6.202 4.144 1.00 0.00 C ATOM 399 O ASN A 24 11.515 -6.185 4.363 1.00 0.00 O ATOM 400 CB ASN A 24 9.295 -4.011 3.481 1.00 0.00 C ATOM 401 CG ASN A 24 10.408 -3.313 4.238 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.542 -3.117 3.575 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 10.250 -2.953 5.404 1.00 0.00 N flip ATOM 0 H ASN A 24 7.660 -5.649 2.604 1.00 0.00 H new ATOM 0 HA ASN A 24 10.463 -5.298 2.214 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.002 -3.401 2.627 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.420 -4.099 4.125 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.361 -3.124 5.875 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.008 -2.483 5.900 1.00 0.00 H new ATOM 410 N SER A 25 9.446 -6.904 4.878 1.00 0.00 N ATOM 411 CA SER A 25 9.889 -7.709 6.011 1.00 0.00 C ATOM 412 C SER A 25 10.531 -9.009 5.535 1.00 0.00 C ATOM 413 O SER A 25 11.476 -9.507 6.147 1.00 0.00 O ATOM 414 CB SER A 25 8.711 -8.018 6.936 1.00 0.00 C ATOM 415 OG SER A 25 9.160 -8.414 8.220 1.00 0.00 O ATOM 0 H SER A 25 8.441 -6.932 4.708 1.00 0.00 H new ATOM 0 HA SER A 25 10.634 -7.136 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.075 -7.138 7.026 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.101 -8.809 6.501 1.00 0.00 H new ATOM 0 HG SER A 25 8.388 -8.604 8.792 1.00 0.00 H new ATOM 421 N ILE A 26 10.011 -9.552 4.440 1.00 0.00 N ATOM 422 CA ILE A 26 10.534 -10.793 3.881 1.00 0.00 C ATOM 423 C ILE A 26 11.502 -10.515 2.736 1.00 0.00 C ATOM 424 O ILE A 26 12.644 -10.976 2.748 1.00 0.00 O ATOM 425 CB ILE A 26 9.400 -11.702 3.371 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.891 -12.561 2.204 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.199 -10.867 2.953 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.640 -11.939 0.848 1.00 0.00 C ATOM 0 H ILE A 26 9.228 -9.153 3.922 1.00 0.00 H new ATOM 0 HA ILE A 26 11.064 -11.303 4.685 1.00 0.00 H new ATOM 0 HB ILE A 26 9.093 -12.364 4.181 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.960 -12.740 2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.398 -13.532 2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.406 -11.524 2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.838 -10.295 3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.491 -10.183 2.156 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.014 -12.603 0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.570 -11.785 0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.156 -10.981 0.786 1.00 0.00 H new ATOM 440 N LEU A 27 11.038 -9.758 1.748 1.00 0.00 N ATOM 441 CA LEU A 27 11.864 -9.416 0.595 1.00 0.00 C ATOM 442 C LEU A 27 13.032 -8.526 1.006 1.00 0.00 C ATOM 443 O LEU A 27 14.126 -8.626 0.452 1.00 0.00 O ATOM 444 CB LEU A 27 11.021 -8.712 -0.470 1.00 0.00 C ATOM 445 CG LEU A 27 11.436 -8.950 -1.922 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.228 -8.876 -2.842 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.495 -7.943 -2.346 1.00 0.00 C ATOM 0 H LEU A 27 10.095 -9.370 1.722 1.00 0.00 H new ATOM 0 HA LEU A 27 12.265 -10.340 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.985 -9.030 -0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.049 -7.640 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 27 11.863 -9.950 -1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.543 -9.048 -3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.503 -9.637 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.770 -7.890 -2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.778 -8.128 -3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.095 -6.933 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.372 -8.046 -1.706 1.00 0.00 H new ATOM 459 N ASN A 28 12.792 -7.657 1.983 1.00 0.00 N ATOM 460 CA ASN A 28 13.826 -6.751 2.469 1.00 0.00 C ATOM 461 C ASN A 28 14.126 -7.009 3.943 1.00 0.00 C ATOM 462 O ASN A 28 14.823 -6.230 4.591 1.00 0.00 O ATOM 463 CB ASN A 28 13.391 -5.297 2.274 1.00 0.00 C ATOM 464 CG ASN A 28 14.273 -4.323 3.031 1.00 0.00 C ATOM 465 OD1 ASN A 28 13.878 -3.995 4.256 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.298 -3.870 2.520 1.00 0.00 N flip ATOM 0 H ASN A 28 11.892 -7.561 2.453 1.00 0.00 H new ATOM 0 HA ASN A 28 14.734 -6.933 1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.414 -5.053 1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.359 -5.182 2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.564 -4.150 1.576 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.881 -3.215 3.041 1.00 0.00 H new ATOM 473 N GLY A 29 13.596 -8.111 4.465 1.00 0.00 N ATOM 474 CA GLY A 29 13.819 -8.454 5.857 1.00 0.00 C ATOM 475 C GLY A 29 15.213 -8.090 6.328 1.00 0.00 C ATOM 476 O GLY A 29 15.394 -7.629 7.454 1.00 0.00 O ATOM 0 H GLY A 29 13.016 -8.772 3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.084 -7.940 6.477 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.660 -9.524 5.994 1.00 0.00 H new TER 480 GLY A 29