USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -10.6! C(o=-11!,f=-11!) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.0385 USER MOD Single : A 11 THR OG1 : rot 74:sc= 1.19 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.47 F(o=-2.1,f=-1.5) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -107:sc= 1.01 (180deg=-1.34) 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=-0.00524 X(o=-0.0052,f=0) 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 42 N ALA A 4 -15.989 4.624 -0.220 1.00 0.00 N ATOM 43 CA ALA A 4 -14.831 5.374 0.249 1.00 0.00 C ATOM 44 C ALA A 4 -14.051 4.584 1.294 1.00 0.00 C ATOM 45 O ALA A 4 -12.820 4.587 1.298 1.00 0.00 O ATOM 46 CB ALA A 4 -15.267 6.717 0.817 1.00 0.00 C ATOM 0 HA ALA A 4 -14.173 5.548 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.392 7.267 1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.774 7.292 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.948 6.555 1.652 1.00 0.00 H new ATOM 52 N VAL A 5 -14.775 3.907 2.180 1.00 0.00 N ATOM 53 CA VAL A 5 -14.151 3.112 3.230 1.00 0.00 C ATOM 54 C VAL A 5 -13.419 1.909 2.646 1.00 0.00 C ATOM 55 O VAL A 5 -12.340 1.539 3.112 1.00 0.00 O ATOM 56 CB VAL A 5 -15.191 2.618 4.254 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.333 1.899 3.551 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.535 1.714 5.285 1.00 0.00 C ATOM 0 H VAL A 5 -15.795 3.894 2.191 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.435 3.761 3.735 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.603 3.483 4.773 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.058 1.557 4.290 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.819 2.582 2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.941 1.042 3.004 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.284 1.374 6.000 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.094 0.852 4.785 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.756 2.267 5.810 1.00 0.00 H new ATOM 68 N PHE A 6 -14.011 1.302 1.623 1.00 0.00 N ATOM 69 CA PHE A 6 -13.415 0.139 0.975 1.00 0.00 C ATOM 70 C PHE A 6 -12.092 0.506 0.309 1.00 0.00 C ATOM 71 O PHE A 6 -11.059 -0.112 0.570 1.00 0.00 O ATOM 72 CB PHE A 6 -14.377 -0.442 -0.063 1.00 0.00 C ATOM 73 CG PHE A 6 -15.416 -1.352 0.526 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.470 -0.837 1.263 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.339 -2.724 0.344 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.428 -1.672 1.807 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.294 -3.563 0.884 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.339 -3.037 1.617 1.00 0.00 C ATOM 0 H PHE A 6 -14.903 1.596 1.225 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.220 -0.612 1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.875 0.376 -0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.804 -0.993 -0.809 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.544 0.230 1.414 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.523 -3.142 -0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.245 -1.258 2.380 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.223 -4.630 0.733 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.086 -3.692 2.041 1.00 0.00 H new ATOM 88 N THR A 7 -12.131 1.517 -0.553 1.00 0.00 N ATOM 89 CA THR A 7 -10.937 1.967 -1.258 1.00 0.00 C ATOM 90 C THR A 7 -9.908 2.538 -0.289 1.00 0.00 C ATOM 91 O THR A 7 -8.706 2.332 -0.453 1.00 0.00 O ATOM 92 CB THR A 7 -11.278 3.034 -2.316 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.101 3.388 -3.051 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.866 4.275 -1.662 1.00 0.00 C ATOM 0 H THR A 7 -12.977 2.040 -0.780 1.00 0.00 H new ATOM 0 HA THR A 7 -10.516 1.094 -1.756 1.00 0.00 H new ATOM 0 HB THR A 7 -12.019 2.616 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.326 4.065 -3.722 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.099 5.014 -2.428 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.777 4.007 -1.127 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.144 4.694 -0.961 1.00 0.00 H new ATOM 102 N ASP A 8 -10.388 3.256 0.720 1.00 0.00 N ATOM 103 CA ASP A 8 -9.510 3.856 1.717 1.00 0.00 C ATOM 104 C ASP A 8 -8.658 2.792 2.402 1.00 0.00 C ATOM 105 O ASP A 8 -7.467 2.993 2.638 1.00 0.00 O ATOM 106 CB ASP A 8 -10.331 4.618 2.759 1.00 0.00 C ATOM 107 CG ASP A 8 -9.608 4.745 4.086 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.847 5.721 4.256 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.804 3.870 4.954 1.00 0.00 O ATOM 0 H ASP A 8 -11.381 3.437 0.869 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.846 4.554 1.207 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.563 5.613 2.378 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.281 4.107 2.914 1.00 0.00 H new ATOM 114 N ASN A 9 -9.277 1.659 2.719 1.00 0.00 N ATOM 115 CA ASN A 9 -8.576 0.564 3.378 1.00 0.00 C ATOM 116 C ASN A 9 -7.550 -0.068 2.441 1.00 0.00 C ATOM 117 O ASN A 9 -6.429 -0.374 2.848 1.00 0.00 O ATOM 118 CB ASN A 9 -9.572 -0.497 3.850 1.00 0.00 C ATOM 119 CG ASN A 9 -9.826 -1.560 2.799 1.00 0.00 C ATOM 120 OD1 ASN A 9 -8.899 -2.227 2.339 1.00 0.00 O ATOM 121 ND2 ASN A 9 -11.086 -1.723 2.415 1.00 0.00 N ATOM 0 H ASN A 9 -10.262 1.476 2.530 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.051 0.971 4.242 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.193 -0.969 4.756 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -10.515 -0.016 4.111 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.318 -2.424 1.711 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.822 -1.147 2.824 1.00 0.00 H new ATOM 128 N TYR A 10 -7.942 -0.258 1.187 1.00 0.00 N ATOM 129 CA TYR A 10 -7.057 -0.854 0.192 1.00 0.00 C ATOM 130 C TYR A 10 -5.854 0.045 -0.076 1.00 0.00 C ATOM 131 O TYR A 10 -4.723 -0.428 -0.193 1.00 0.00 O ATOM 132 CB TYR A 10 -7.818 -1.108 -1.110 1.00 0.00 C ATOM 133 CG TYR A 10 -9.063 -1.947 -0.930 1.00 0.00 C ATOM 134 CD1 TYR A 10 -9.069 -3.041 -0.074 1.00 0.00 C ATOM 135 CD2 TYR A 10 -10.233 -1.646 -1.617 1.00 0.00 C ATOM 136 CE1 TYR A 10 -10.204 -3.811 0.093 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.373 -2.409 -1.455 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.354 -3.491 -0.599 1.00 0.00 C ATOM 139 OH TYR A 10 -12.487 -4.255 -0.436 1.00 0.00 O ATOM 0 H TYR A 10 -8.866 -0.008 0.834 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.696 -1.804 0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.096 -0.151 -1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.154 -1.605 -1.818 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.171 -3.294 0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.251 -0.801 -2.289 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.191 -4.659 0.762 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.274 -2.160 -1.995 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.499 -4.634 0.468 1.00 0.00 H new ATOM 149 N THR A 11 -6.106 1.347 -0.172 1.00 0.00 N ATOM 150 CA THR A 11 -5.046 2.314 -0.426 1.00 0.00 C ATOM 151 C THR A 11 -3.984 2.266 0.666 1.00 0.00 C ATOM 152 O THR A 11 -2.787 2.240 0.380 1.00 0.00 O ATOM 153 CB THR A 11 -5.603 3.747 -0.522 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.663 3.798 -1.483 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.509 4.728 -0.914 1.00 0.00 C ATOM 0 H THR A 11 -7.036 1.756 -0.078 1.00 0.00 H new ATOM 0 HA THR A 11 -4.594 2.043 -1.380 1.00 0.00 H new ATOM 0 HB THR A 11 -5.988 4.029 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.464 3.375 -1.109 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.926 5.733 -0.975 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.718 4.709 -0.165 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.098 4.446 -1.883 1.00 0.00 H new ATOM 163 N ARG A 12 -4.430 2.254 1.918 1.00 0.00 N ATOM 164 CA ARG A 12 -3.516 2.209 3.054 1.00 0.00 C ATOM 165 C ARG A 12 -2.733 0.899 3.070 1.00 0.00 C ATOM 166 O ARG A 12 -1.523 0.890 3.303 1.00 0.00 O ATOM 167 CB ARG A 12 -4.290 2.369 4.364 1.00 0.00 C ATOM 168 CG ARG A 12 -4.598 3.815 4.717 1.00 0.00 C ATOM 169 CD ARG A 12 -5.675 3.910 5.786 1.00 0.00 C ATOM 170 NE ARG A 12 -5.120 3.803 7.133 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.869 2.646 7.735 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.123 1.503 7.113 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.364 2.630 8.962 1.00 0.00 N ATOM 0 H ARG A 12 -5.418 2.275 2.172 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.810 3.033 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.225 1.814 4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.714 1.921 5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.691 4.306 5.069 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.923 4.348 3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.203 4.858 5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.409 3.119 5.632 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.914 4.664 7.639 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.512 1.511 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.929 0.616 7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.168 3.507 9.444 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.172 1.741 9.423 1.00 0.00 H new ATOM 187 N LEU A 13 -3.429 -0.204 2.821 1.00 0.00 N ATOM 188 CA LEU A 13 -2.799 -1.520 2.808 1.00 0.00 C ATOM 189 C LEU A 13 -1.713 -1.592 1.740 1.00 0.00 C ATOM 190 O LEU A 13 -0.673 -2.220 1.940 1.00 0.00 O ATOM 191 CB LEU A 13 -3.847 -2.606 2.559 1.00 0.00 C ATOM 192 CG LEU A 13 -3.318 -4.037 2.452 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.129 -4.641 3.834 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.261 -4.892 1.618 1.00 0.00 C ATOM 0 H LEU A 13 -4.430 -0.214 2.625 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.338 -1.685 3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.578 -2.570 3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.378 -2.366 1.638 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.348 -4.010 1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.752 -5.659 3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.415 -4.042 4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.084 -4.656 4.358 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.869 -5.907 1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.245 -4.912 2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.345 -4.470 0.617 1.00 0.00 H new ATOM 206 N ARG A 14 -1.960 -0.943 0.606 1.00 0.00 N ATOM 207 CA ARG A 14 -1.002 -0.933 -0.493 1.00 0.00 C ATOM 208 C ARG A 14 0.318 -0.303 -0.057 1.00 0.00 C ATOM 209 O ARG A 14 1.393 -0.738 -0.472 1.00 0.00 O ATOM 210 CB ARG A 14 -1.574 -0.169 -1.688 1.00 0.00 C ATOM 211 CG ARG A 14 -0.947 -0.560 -3.017 1.00 0.00 C ATOM 212 CD ARG A 14 -0.929 0.609 -3.989 1.00 0.00 C ATOM 213 NE ARG A 14 0.157 1.543 -3.703 1.00 0.00 N ATOM 214 CZ ARG A 14 0.683 2.359 -4.609 1.00 0.00 C ATOM 215 NH1 ARG A 14 0.226 2.356 -5.853 1.00 0.00 N ATOM 216 NH2 ARG A 14 1.670 3.180 -4.271 1.00 0.00 N ATOM 0 H ARG A 14 -2.815 -0.418 0.425 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.812 -1.965 -0.787 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.649 -0.342 -1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.430 0.900 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.071 -0.912 -2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.504 -1.389 -3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.825 0.233 -5.007 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.882 1.136 -3.940 1.00 0.00 H new ATOM 0 HE ARG A 14 0.532 1.570 -2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.532 1.726 -6.116 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.632 2.984 -6.547 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.025 3.184 -3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.073 3.806 -4.968 1.00 0.00 H new ATOM 230 N LYS A 15 0.230 0.724 0.781 1.00 0.00 N ATOM 231 CA LYS A 15 1.416 1.414 1.274 1.00 0.00 C ATOM 232 C LYS A 15 2.356 0.442 1.980 1.00 0.00 C ATOM 233 O LYS A 15 3.571 0.491 1.789 1.00 0.00 O ATOM 234 CB LYS A 15 1.016 2.539 2.231 1.00 0.00 C ATOM 235 CG LYS A 15 2.156 3.483 2.570 1.00 0.00 C ATOM 236 CD LYS A 15 2.281 4.598 1.545 1.00 0.00 C ATOM 237 CE LYS A 15 3.071 4.148 0.325 1.00 0.00 C ATOM 238 NZ LYS A 15 3.777 5.284 -0.328 1.00 0.00 N ATOM 0 H LYS A 15 -0.651 1.097 1.133 1.00 0.00 H new ATOM 0 HA LYS A 15 1.939 1.842 0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.202 3.111 1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.632 2.101 3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.992 3.913 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.091 2.924 2.617 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.287 4.923 1.237 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.771 5.459 2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.797 3.391 0.621 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.397 3.679 -0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.304 4.936 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.082 5.995 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.439 5.716 0.348 1.00 0.00 H new ATOM 252 N GLN A 16 1.786 -0.439 2.796 1.00 0.00 N ATOM 253 CA GLN A 16 2.575 -1.422 3.529 1.00 0.00 C ATOM 254 C GLN A 16 3.318 -2.347 2.572 1.00 0.00 C ATOM 255 O GLN A 16 4.509 -2.607 2.744 1.00 0.00 O ATOM 256 CB GLN A 16 1.674 -2.243 4.454 1.00 0.00 C ATOM 257 CG GLN A 16 1.350 -1.544 5.764 1.00 0.00 C ATOM 258 CD GLN A 16 0.847 -0.129 5.563 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.769 0.804 5.354 1.00 0.00 O flip ATOM 260 NE2 GLN A 16 -0.358 0.125 5.595 1.00 0.00 N flip ATOM 0 H GLN A 16 0.782 -0.492 2.966 1.00 0.00 H new ATOM 0 HA GLN A 16 3.309 -0.886 4.130 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.744 -2.471 3.933 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.160 -3.195 4.670 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.597 -2.120 6.302 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.242 -1.523 6.390 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.033 -0.622 5.758 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.681 1.083 5.458 1.00 0.00 H new ATOM 269 N MET A 17 2.608 -2.842 1.563 1.00 0.00 N ATOM 270 CA MET A 17 3.202 -3.738 0.578 1.00 0.00 C ATOM 271 C MET A 17 4.196 -2.992 -0.306 1.00 0.00 C ATOM 272 O MET A 17 5.225 -3.541 -0.699 1.00 0.00 O ATOM 273 CB MET A 17 2.112 -4.376 -0.286 1.00 0.00 C ATOM 274 CG MET A 17 1.072 -5.142 0.516 1.00 0.00 C ATOM 275 SD MET A 17 0.325 -6.488 -0.423 1.00 0.00 S ATOM 276 CE MET A 17 -0.083 -7.632 0.893 1.00 0.00 C ATOM 0 H MET A 17 1.621 -2.638 1.406 1.00 0.00 H new ATOM 0 HA MET A 17 3.737 -4.523 1.113 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.613 -3.596 -0.862 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.577 -5.053 -1.003 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.537 -5.546 1.415 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.291 -4.455 0.842 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.554 -8.519 0.471 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.827 -7.920 1.420 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.770 -7.154 1.591 1.00 0.00 H new ATOM 286 N ALA A 18 3.881 -1.739 -0.616 1.00 0.00 N ATOM 287 CA ALA A 18 4.747 -0.917 -1.452 1.00 0.00 C ATOM 288 C ALA A 18 5.993 -0.481 -0.689 1.00 0.00 C ATOM 289 O ALA A 18 7.039 -0.219 -1.285 1.00 0.00 O ATOM 290 CB ALA A 18 3.988 0.297 -1.966 1.00 0.00 C ATOM 0 H ALA A 18 3.032 -1.271 -0.300 1.00 0.00 H new ATOM 0 HA ALA A 18 5.066 -1.518 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.647 0.902 -2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.132 -0.032 -2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.640 0.892 -1.122 1.00 0.00 H new ATOM 296 N VAL A 19 5.875 -0.403 0.633 1.00 0.00 N ATOM 297 CA VAL A 19 6.992 0.002 1.478 1.00 0.00 C ATOM 298 C VAL A 19 8.157 -0.975 1.354 1.00 0.00 C ATOM 299 O VAL A 19 9.309 -0.568 1.200 1.00 0.00 O ATOM 300 CB VAL A 19 6.572 0.097 2.956 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.748 -0.221 3.868 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.009 1.477 3.261 1.00 0.00 C ATOM 0 H VAL A 19 5.017 -0.615 1.142 1.00 0.00 H new ATOM 0 HA VAL A 19 7.308 0.987 1.134 1.00 0.00 H new ATOM 0 HB VAL A 19 5.790 -0.640 3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.431 -0.149 4.909 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.102 -1.232 3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.554 0.489 3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.717 1.527 4.310 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.768 2.232 3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.138 1.662 2.633 1.00 0.00 H new ATOM 312 N LYS A 20 7.849 -2.265 1.422 1.00 0.00 N ATOM 313 CA LYS A 20 8.869 -3.302 1.315 1.00 0.00 C ATOM 314 C LYS A 20 9.646 -3.169 0.009 1.00 0.00 C ATOM 315 O LYS A 20 10.874 -3.247 -0.005 1.00 0.00 O ATOM 316 CB LYS A 20 8.227 -4.689 1.400 1.00 0.00 C ATOM 317 CG LYS A 20 7.950 -5.145 2.822 1.00 0.00 C ATOM 318 CD LYS A 20 6.723 -6.038 2.893 1.00 0.00 C ATOM 319 CE LYS A 20 5.440 -5.237 2.734 1.00 0.00 C ATOM 320 NZ LYS A 20 4.912 -4.771 4.046 1.00 0.00 N ATOM 0 H LYS A 20 6.901 -2.618 1.551 1.00 0.00 H new ATOM 0 HA LYS A 20 9.565 -3.179 2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.291 -4.682 0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.882 -5.414 0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.816 -5.684 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.805 -4.275 3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.778 -6.797 2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.709 -6.563 3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.626 -4.377 2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.688 -5.850 2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.067 -5.324 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.639 -4.899 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.660 -3.764 3.981 1.00 0.00 H new ATOM 334 N LYS A 21 8.922 -2.967 -1.086 1.00 0.00 N ATOM 335 CA LYS A 21 9.542 -2.820 -2.398 1.00 0.00 C ATOM 336 C LYS A 21 10.553 -1.677 -2.396 1.00 0.00 C ATOM 337 O LYS A 21 11.595 -1.757 -3.047 1.00 0.00 O ATOM 338 CB LYS A 21 8.475 -2.569 -3.465 1.00 0.00 C ATOM 339 CG LYS A 21 7.813 -3.838 -3.973 1.00 0.00 C ATOM 340 CD LYS A 21 8.663 -4.526 -5.029 1.00 0.00 C ATOM 341 CE LYS A 21 8.140 -5.918 -5.346 1.00 0.00 C ATOM 342 NZ LYS A 21 7.071 -5.887 -6.382 1.00 0.00 N ATOM 0 H LYS A 21 7.904 -2.901 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 21 10.067 -3.747 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.710 -1.910 -3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.930 -2.045 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.644 -4.520 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.836 -3.597 -4.391 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.673 -3.924 -5.938 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.693 -4.594 -4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.962 -6.545 -5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.751 -6.375 -4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.741 -6.855 -6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.275 -5.310 -6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.449 -5.474 -7.259 1.00 0.00 H new ATOM 356 N TYR A 22 10.239 -0.617 -1.661 1.00 0.00 N ATOM 357 CA TYR A 22 11.119 0.542 -1.576 1.00 0.00 C ATOM 358 C TYR A 22 12.417 0.189 -0.857 1.00 0.00 C ATOM 359 O TYR A 22 13.508 0.529 -1.316 1.00 0.00 O ATOM 360 CB TYR A 22 10.417 1.691 -0.850 1.00 0.00 C ATOM 361 CG TYR A 22 9.498 2.497 -1.739 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.571 1.871 -2.564 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.556 3.885 -1.756 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.730 2.604 -3.379 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.717 4.626 -2.566 1.00 0.00 C ATOM 366 CZ TYR A 22 7.806 3.981 -3.376 1.00 0.00 C ATOM 367 OH TYR A 22 6.971 4.715 -4.186 1.00 0.00 O ATOM 0 H TYR A 22 9.381 -0.536 -1.115 1.00 0.00 H new ATOM 0 HA TYR A 22 11.361 0.857 -2.591 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.841 1.286 -0.018 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.170 2.354 -0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.507 0.793 -2.568 1.00 0.00 H new ATOM 0 HD2 TYR A 22 10.270 4.394 -1.125 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.017 2.101 -4.015 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.774 5.704 -2.565 1.00 0.00 H new ATOM 0 HH TYR A 22 7.152 5.670 -4.063 1.00 0.00 H new ATOM 377 N LEU A 23 12.291 -0.496 0.275 1.00 0.00 N ATOM 378 CA LEU A 23 13.453 -0.897 1.060 1.00 0.00 C ATOM 379 C LEU A 23 14.358 -1.826 0.257 1.00 0.00 C ATOM 380 O LEU A 23 15.579 -1.801 0.406 1.00 0.00 O ATOM 381 CB LEU A 23 13.008 -1.590 2.349 1.00 0.00 C ATOM 382 CG LEU A 23 11.855 -0.926 3.104 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.730 -1.506 4.504 1.00 0.00 C ATOM 384 CD2 LEU A 23 12.056 0.582 3.165 1.00 0.00 C ATOM 0 H LEU A 23 11.396 -0.785 0.669 1.00 0.00 H new ATOM 0 HA LEU A 23 14.017 0.001 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.717 -2.612 2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.866 -1.654 3.019 1.00 0.00 H new ATOM 0 HG LEU A 23 10.929 -1.128 2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.905 -1.022 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.539 -2.577 4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.656 -1.335 5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.227 1.038 3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.991 0.804 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.095 0.985 2.153 1.00 0.00 H new ATOM 396 N ASN A 24 13.750 -2.643 -0.597 1.00 0.00 N ATOM 397 CA ASN A 24 14.501 -3.580 -1.425 1.00 0.00 C ATOM 398 C ASN A 24 15.423 -2.836 -2.388 1.00 0.00 C ATOM 399 O ASN A 24 16.573 -3.225 -2.587 1.00 0.00 O ATOM 400 CB ASN A 24 13.545 -4.479 -2.210 1.00 0.00 C ATOM 401 CG ASN A 24 14.240 -5.697 -2.789 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.296 -6.752 -2.158 1.00 0.00 O ATOM 403 ND2 ASN A 24 14.775 -5.554 -3.996 1.00 0.00 N ATOM 0 H ASN A 24 12.740 -2.675 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 24 15.113 -4.198 -0.768 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.736 -4.803 -1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 24 13.092 -3.905 -3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.257 -6.338 -4.437 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.704 -4.660 -4.483 1.00 0.00 H new ATOM 410 N SER A 25 14.909 -1.763 -2.981 1.00 0.00 N ATOM 411 CA SER A 25 15.684 -0.967 -3.925 1.00 0.00 C ATOM 412 C SER A 25 16.795 -0.205 -3.209 1.00 0.00 C ATOM 413 O SER A 25 17.961 -0.274 -3.598 1.00 0.00 O ATOM 414 CB SER A 25 14.773 0.014 -4.665 1.00 0.00 C ATOM 415 OG SER A 25 15.531 0.987 -5.364 1.00 0.00 O ATOM 0 H SER A 25 13.959 -1.425 -2.824 1.00 0.00 H new ATOM 0 HA SER A 25 16.139 -1.645 -4.647 1.00 0.00 H new ATOM 0 HB2 SER A 25 14.140 -0.531 -5.366 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.110 0.507 -3.954 1.00 0.00 H new ATOM 0 HG SER A 25 14.925 1.601 -5.830 1.00 0.00 H new ATOM 421 N ILE A 26 16.424 0.522 -2.159 1.00 0.00 N ATOM 422 CA ILE A 26 17.388 1.296 -1.388 1.00 0.00 C ATOM 423 C ILE A 26 18.430 0.389 -0.741 1.00 0.00 C ATOM 424 O ILE A 26 19.633 0.590 -0.907 1.00 0.00 O ATOM 425 CB ILE A 26 16.695 2.126 -0.292 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.969 3.323 -0.910 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.711 2.592 0.741 1.00 0.00 C ATOM 428 CD1 ILE A 26 15.357 3.025 -2.261 1.00 0.00 C ATOM 0 H ILE A 26 15.463 0.590 -1.824 1.00 0.00 H new ATOM 0 HA ILE A 26 17.882 1.972 -2.087 1.00 0.00 H new ATOM 0 HB ILE A 26 15.959 1.497 0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.184 3.653 -0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.671 4.150 -1.012 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.206 3.178 1.509 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.187 1.725 1.200 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.468 3.207 0.255 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.859 3.918 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 26 16.140 2.724 -2.957 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.630 2.219 -2.161 1.00 0.00 H new ATOM 440 N LEU A 27 17.959 -0.611 -0.004 1.00 0.00 N ATOM 441 CA LEU A 27 18.849 -1.552 0.667 1.00 0.00 C ATOM 442 C LEU A 27 19.698 -2.315 -0.344 1.00 0.00 C ATOM 443 O LEU A 27 20.873 -2.586 -0.104 1.00 0.00 O ATOM 444 CB LEU A 27 18.040 -2.534 1.516 1.00 0.00 C ATOM 445 CG LEU A 27 17.145 -1.914 2.590 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.074 -2.902 3.027 1.00 0.00 C ATOM 447 CD2 LEU A 27 17.976 -1.463 3.781 1.00 0.00 C ATOM 0 H LEU A 27 16.966 -0.791 0.144 1.00 0.00 H new ATOM 0 HA LEU A 27 19.515 -0.983 1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.415 -3.130 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.734 -3.221 2.001 1.00 0.00 H new ATOM 0 HG LEU A 27 16.652 -1.040 2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.447 -2.444 3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.460 -3.176 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.547 -3.796 3.434 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.323 -1.024 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.497 -2.321 4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.705 -0.720 3.456 1.00 0.00 H new ATOM 459 N ASN A 28 19.093 -2.657 -1.478 1.00 0.00 N ATOM 460 CA ASN A 28 19.794 -3.388 -2.527 1.00 0.00 C ATOM 461 C ASN A 28 21.070 -2.659 -2.939 1.00 0.00 C ATOM 462 O ASN A 28 22.076 -3.285 -3.269 1.00 0.00 O ATOM 463 CB ASN A 28 18.884 -3.572 -3.744 1.00 0.00 C ATOM 464 CG ASN A 28 19.663 -3.897 -5.004 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.836 -3.045 -5.876 1.00 0.00 O ATOM 466 ND2 ASN A 28 20.135 -5.134 -5.105 1.00 0.00 N ATOM 0 H ASN A 28 18.120 -2.440 -1.693 1.00 0.00 H new ATOM 0 HA ASN A 28 20.067 -4.367 -2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.172 -4.372 -3.544 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.305 -2.662 -3.902 1.00 0.00 H new ATOM 0 HD21 ASN A 28 20.666 -5.412 -5.931 1.00 0.00 H new ATOM 0 HD22 ASN A 28 19.967 -5.807 -4.357 1.00 0.00 H new