USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 233 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 VAL N :NH3+ -174:sc= -0.723 (180deg=-0.879) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -29:sc= 0.758 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0179 X(o=-0.018,f=-0.023) USER MOD Single : A 25 GLN : amide:sc=-0.00131 X(o=-0.0013,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.973 -1.098 -0.259 1.00 0.00 N ATOM 2 CA VAL A 1 2.406 -0.606 -1.562 1.00 0.00 C ATOM 3 C VAL A 1 2.249 -1.679 -2.634 1.00 0.00 C ATOM 4 O VAL A 1 2.104 -1.372 -3.817 1.00 0.00 O ATOM 5 CB VAL A 1 3.874 -0.141 -1.527 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.053 0.985 -0.520 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.795 -1.308 -1.205 1.00 0.00 C ATOM 0 H1 VAL A 1 1.994 -0.320 0.430 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.004 -1.469 -0.333 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.611 -1.856 0.055 1.00 0.00 H new ATOM 0 HA VAL A 1 1.770 0.244 -1.807 1.00 0.00 H new ATOM 0 HB VAL A 1 4.140 0.240 -2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.096 1.301 -0.509 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.422 1.828 -0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.770 0.634 0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.828 -0.961 -1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.532 -1.722 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.686 -2.079 -1.968 1.00 0.00 H new ATOM 17 N SER A 2 2.280 -2.939 -2.211 1.00 0.00 N ATOM 18 CA SER A 2 2.144 -4.059 -3.135 1.00 0.00 C ATOM 19 C SER A 2 0.680 -4.296 -3.491 1.00 0.00 C ATOM 20 O SER A 2 0.369 -4.927 -4.501 1.00 0.00 O ATOM 21 CB SER A 2 2.744 -5.327 -2.524 1.00 0.00 C ATOM 22 OG SER A 2 2.710 -6.402 -3.447 1.00 0.00 O ATOM 0 H SER A 2 2.398 -3.210 -1.235 1.00 0.00 H new ATOM 0 HA SER A 2 2.686 -3.812 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.773 -5.136 -2.220 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.191 -5.598 -1.624 1.00 0.00 H new ATOM 0 HG SER A 2 3.100 -7.200 -3.034 1.00 0.00 H new ATOM 28 N VAL A 3 -0.216 -3.784 -2.653 1.00 0.00 N ATOM 29 CA VAL A 3 -1.649 -3.938 -2.879 1.00 0.00 C ATOM 30 C VAL A 3 -2.163 -2.904 -3.874 1.00 0.00 C ATOM 31 O VAL A 3 -3.224 -3.078 -4.474 1.00 0.00 O ATOM 32 CB VAL A 3 -2.441 -3.808 -1.564 1.00 0.00 C ATOM 33 CG1 VAL A 3 -2.166 -4.995 -0.655 1.00 0.00 C ATOM 34 CG2 VAL A 3 -2.100 -2.500 -0.865 1.00 0.00 C ATOM 0 H VAL A 3 0.025 -3.259 -1.812 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.800 -4.937 -3.288 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.505 -3.801 -1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.734 -4.885 0.269 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.465 -5.915 -1.158 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.102 -5.037 -0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.668 -2.424 0.062 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.034 -2.475 -0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.354 -1.663 -1.515 1.00 0.00 H new ATOM 44 N ASP A 4 -1.404 -1.827 -4.045 1.00 0.00 N ATOM 45 CA ASP A 4 -1.781 -0.765 -4.969 1.00 0.00 C ATOM 46 C ASP A 4 -1.850 -1.288 -6.401 1.00 0.00 C ATOM 47 O ASP A 4 -2.853 -1.132 -7.097 1.00 0.00 O ATOM 48 CB ASP A 4 -0.785 0.393 -4.883 1.00 0.00 C ATOM 49 CG ASP A 4 -0.687 1.170 -6.182 1.00 0.00 C ATOM 50 OD1 ASP A 4 -1.731 1.664 -6.658 1.00 0.00 O ATOM 51 OD2 ASP A 4 0.433 1.285 -6.721 1.00 0.00 O ATOM 0 H ASP A 4 -0.524 -1.667 -3.555 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.770 -0.405 -4.685 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.085 1.068 -4.081 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.199 0.004 -4.621 1.00 0.00 H new ATOM 56 N PRO A 5 -0.758 -1.923 -6.851 1.00 0.00 N ATOM 57 CA PRO A 5 -0.669 -2.482 -8.204 1.00 0.00 C ATOM 58 C PRO A 5 -1.572 -3.697 -8.390 1.00 0.00 C ATOM 59 O PRO A 5 -1.711 -4.216 -9.497 1.00 0.00 O ATOM 60 CB PRO A 5 0.803 -2.886 -8.324 1.00 0.00 C ATOM 61 CG PRO A 5 1.248 -3.118 -6.922 1.00 0.00 C ATOM 62 CD PRO A 5 0.474 -2.145 -6.076 1.00 0.00 C ATOM 0 HA PRO A 5 -0.993 -1.769 -8.962 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.919 -3.785 -8.930 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.391 -2.102 -8.801 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.051 -4.145 -6.615 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.321 -2.955 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.259 -2.554 -5.089 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.026 -1.217 -5.924 1.00 0.00 H new ATOM 70 N PHE A 6 -2.185 -4.145 -7.299 1.00 0.00 N ATOM 71 CA PHE A 6 -3.075 -5.299 -7.342 1.00 0.00 C ATOM 72 C PHE A 6 -4.531 -4.869 -7.199 1.00 0.00 C ATOM 73 O PHE A 6 -5.447 -5.675 -7.365 1.00 0.00 O ATOM 74 CB PHE A 6 -2.713 -6.290 -6.234 1.00 0.00 C ATOM 75 CG PHE A 6 -1.862 -7.434 -6.706 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.441 -8.554 -7.283 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.484 -7.391 -6.575 1.00 0.00 C ATOM 78 CE1 PHE A 6 -1.661 -9.608 -7.718 1.00 0.00 C ATOM 79 CE2 PHE A 6 0.302 -8.442 -7.009 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.288 -9.551 -7.582 1.00 0.00 C ATOM 0 H PHE A 6 -2.082 -3.726 -6.375 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.952 -5.785 -8.310 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.186 -5.759 -5.441 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.630 -6.686 -5.798 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.514 -8.603 -7.394 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.018 -6.525 -6.128 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.125 -10.476 -8.164 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.375 -8.396 -6.900 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.324 -10.373 -7.923 1.00 0.00 H new ATOM 90 N TYR A 7 -4.737 -3.593 -6.890 1.00 0.00 N ATOM 91 CA TYR A 7 -6.082 -3.055 -6.722 1.00 0.00 C ATOM 92 C TYR A 7 -6.903 -3.233 -7.995 1.00 0.00 C ATOM 93 O TYR A 7 -7.987 -3.816 -7.971 1.00 0.00 O ATOM 94 CB TYR A 7 -6.018 -1.574 -6.346 1.00 0.00 C ATOM 95 CG TYR A 7 -6.189 -1.316 -4.866 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.160 -1.987 -4.133 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.380 -0.403 -4.202 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.321 -1.754 -2.781 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.533 -0.165 -2.849 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.505 -0.843 -2.143 1.00 0.00 C ATOM 101 OH TYR A 7 -6.661 -0.609 -0.796 1.00 0.00 O ATOM 0 H TYR A 7 -3.990 -2.913 -6.751 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.569 -3.607 -5.918 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.060 -1.167 -6.669 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.793 -1.036 -6.892 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.799 -2.703 -4.628 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.619 0.130 -4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.082 -2.283 -2.226 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.895 0.548 -2.347 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.007 0.059 -0.502 1.00 0.00 H new ATOM 111 N GLU A 8 -6.378 -2.727 -9.107 1.00 0.00 N ATOM 112 CA GLU A 8 -7.062 -2.830 -10.390 1.00 0.00 C ATOM 113 C GLU A 8 -7.295 -4.291 -10.767 1.00 0.00 C ATOM 114 O GLU A 8 -8.161 -4.601 -11.585 1.00 0.00 O ATOM 115 CB GLU A 8 -6.249 -2.134 -11.484 1.00 0.00 C ATOM 116 CG GLU A 8 -4.934 -2.827 -11.799 1.00 0.00 C ATOM 117 CD GLU A 8 -3.880 -1.868 -12.319 1.00 0.00 C ATOM 118 OE1 GLU A 8 -4.255 -0.859 -12.951 1.00 0.00 O ATOM 119 OE2 GLU A 8 -2.680 -2.129 -12.093 1.00 0.00 O ATOM 0 H GLU A 8 -5.482 -2.242 -9.145 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.030 -2.337 -10.297 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.849 -2.081 -12.393 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.045 -1.108 -11.176 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.562 -3.318 -10.900 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.107 -3.608 -12.540 1.00 0.00 H new ATOM 126 N MET A 9 -6.517 -5.183 -10.164 1.00 0.00 N ATOM 127 CA MET A 9 -6.639 -6.611 -10.435 1.00 0.00 C ATOM 128 C MET A 9 -7.785 -7.220 -9.634 1.00 0.00 C ATOM 129 O MET A 9 -8.753 -7.726 -10.202 1.00 0.00 O ATOM 130 CB MET A 9 -5.330 -7.329 -10.102 1.00 0.00 C ATOM 131 CG MET A 9 -4.089 -6.547 -10.503 1.00 0.00 C ATOM 132 SD MET A 9 -3.991 -6.263 -12.281 1.00 0.00 S ATOM 133 CE MET A 9 -2.233 -6.459 -12.559 1.00 0.00 C ATOM 0 H MET A 9 -5.795 -4.943 -9.484 1.00 0.00 H new ATOM 0 HA MET A 9 -6.854 -6.737 -11.496 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.295 -7.525 -9.030 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.318 -8.296 -10.604 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.086 -5.588 -9.985 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.202 -7.089 -10.176 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.013 -6.312 -13.617 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.687 -5.722 -11.969 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.927 -7.462 -12.261 1.00 0.00 H new ATOM 143 N LEU A 10 -7.669 -7.169 -8.311 1.00 0.00 N ATOM 144 CA LEU A 10 -8.696 -7.716 -7.431 1.00 0.00 C ATOM 145 C LEU A 10 -10.023 -6.991 -7.626 1.00 0.00 C ATOM 146 O LEU A 10 -11.077 -7.618 -7.717 1.00 0.00 O ATOM 147 CB LEU A 10 -8.253 -7.611 -5.971 1.00 0.00 C ATOM 148 CG LEU A 10 -6.846 -8.123 -5.657 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.230 -7.327 -4.517 1.00 0.00 C ATOM 150 CD2 LEU A 10 -6.883 -9.606 -5.317 1.00 0.00 C ATOM 0 H LEU A 10 -6.874 -6.754 -7.824 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.837 -8.766 -7.686 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.313 -6.566 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.964 -8.162 -5.356 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.225 -7.989 -6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.229 -7.706 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.169 -6.276 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.850 -7.428 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.874 -9.954 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.520 -9.764 -4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.282 -10.164 -6.164 1.00 0.00 H new ATOM 162 N ALA A 11 -9.962 -5.665 -7.691 1.00 0.00 N ATOM 163 CA ALA A 11 -11.159 -4.854 -7.879 1.00 0.00 C ATOM 164 C ALA A 11 -11.823 -5.158 -9.217 1.00 0.00 C ATOM 165 O ALA A 11 -12.909 -5.735 -9.265 1.00 0.00 O ATOM 166 CB ALA A 11 -10.815 -3.375 -7.782 1.00 0.00 C ATOM 0 H ALA A 11 -9.097 -5.130 -7.616 1.00 0.00 H new ATOM 0 HA ALA A 11 -11.865 -5.104 -7.087 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.718 -2.781 -7.924 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.393 -3.163 -6.800 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.088 -3.119 -8.552 1.00 0.00 H new ATOM 172 N ALA A 12 -11.165 -4.764 -10.303 1.00 0.00 N ATOM 173 CA ALA A 12 -11.691 -4.996 -11.642 1.00 0.00 C ATOM 174 C ALA A 12 -11.784 -6.488 -11.944 1.00 0.00 C ATOM 175 O ALA A 12 -10.854 -7.246 -11.669 1.00 0.00 O ATOM 176 CB ALA A 12 -10.823 -4.299 -12.678 1.00 0.00 C ATOM 0 H ALA A 12 -10.266 -4.282 -10.281 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.697 -4.579 -11.688 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.228 -4.481 -13.674 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.812 -3.227 -12.481 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.807 -4.689 -12.623 1.00 0.00 H new ATOM 182 N ARG A 13 -12.912 -6.903 -12.511 1.00 0.00 N ATOM 183 CA ARG A 13 -13.127 -8.305 -12.849 1.00 0.00 C ATOM 184 C ARG A 13 -12.454 -8.654 -14.174 1.00 0.00 C ATOM 185 O ARG A 13 -12.562 -9.780 -14.659 1.00 0.00 O ATOM 186 CB ARG A 13 -14.624 -8.608 -12.930 1.00 0.00 C ATOM 187 CG ARG A 13 -15.445 -7.915 -11.855 1.00 0.00 C ATOM 188 CD ARG A 13 -14.937 -8.252 -10.462 1.00 0.00 C ATOM 189 NE ARG A 13 -16.023 -8.620 -9.558 1.00 0.00 N ATOM 190 CZ ARG A 13 -16.726 -9.742 -9.672 1.00 0.00 C ATOM 191 NH1 ARG A 13 -16.458 -10.599 -10.647 1.00 0.00 N ATOM 192 NH2 ARG A 13 -17.699 -10.007 -8.810 1.00 0.00 N ATOM 0 H ARG A 13 -13.691 -6.288 -12.746 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.682 -8.915 -12.063 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.995 -8.306 -13.909 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -14.773 -9.685 -12.851 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.408 -6.836 -12.006 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.490 -8.213 -11.945 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.224 -9.074 -10.525 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.401 -7.395 -10.054 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.255 -7.981 -8.797 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.711 -10.398 -11.312 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.999 -11.460 -10.733 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.908 -9.349 -8.059 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.238 -10.868 -8.898 1.00 0.00 H new ATOM 206 N LYS A 14 -11.761 -7.680 -14.754 1.00 0.00 N ATOM 207 CA LYS A 14 -11.069 -7.883 -16.021 1.00 0.00 C ATOM 208 C LYS A 14 -9.745 -8.610 -15.809 1.00 0.00 C ATOM 209 O LYS A 14 -9.027 -8.906 -16.764 1.00 0.00 O ATOM 210 CB LYS A 14 -10.821 -6.540 -16.711 1.00 0.00 C ATOM 211 CG LYS A 14 -12.073 -5.693 -16.864 1.00 0.00 C ATOM 212 CD LYS A 14 -11.749 -4.311 -17.406 1.00 0.00 C ATOM 213 CE LYS A 14 -11.132 -3.424 -16.336 1.00 0.00 C ATOM 214 NZ LYS A 14 -10.567 -2.172 -16.912 1.00 0.00 N ATOM 0 H LYS A 14 -11.664 -6.742 -14.366 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.703 -8.500 -16.657 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.081 -5.979 -16.140 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.393 -6.721 -17.697 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.772 -6.193 -17.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.570 -5.599 -15.898 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.061 -4.401 -18.247 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.658 -3.846 -17.786 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.888 -3.173 -15.592 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.345 -3.973 -15.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.156 -1.594 -16.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.828 -2.411 -17.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.322 -1.635 -17.384 1.00 0.00 H new ATOM 228 N LYS A 15 -9.428 -8.896 -14.551 1.00 0.00 N ATOM 229 CA LYS A 15 -8.192 -9.591 -14.212 1.00 0.00 C ATOM 230 C LYS A 15 -8.192 -11.008 -14.776 1.00 0.00 C ATOM 231 O LYS A 15 -7.360 -11.352 -15.616 1.00 0.00 O ATOM 232 CB LYS A 15 -8.007 -9.635 -12.693 1.00 0.00 C ATOM 233 CG LYS A 15 -6.768 -10.396 -12.253 1.00 0.00 C ATOM 234 CD LYS A 15 -7.129 -11.726 -11.613 1.00 0.00 C ATOM 235 CE LYS A 15 -7.391 -11.574 -10.122 1.00 0.00 C ATOM 236 NZ LYS A 15 -6.125 -11.494 -9.342 1.00 0.00 N ATOM 0 H LYS A 15 -10.011 -8.657 -13.749 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.362 -9.042 -14.657 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.951 -8.615 -12.313 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.886 -10.096 -12.242 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.121 -10.569 -13.113 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.201 -9.792 -11.544 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.014 -12.137 -12.099 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.319 -12.439 -11.771 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.983 -10.676 -9.947 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.982 -12.419 -9.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.346 -11.391 -8.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.571 -12.362 -9.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.572 -10.673 -9.661 1.00 0.00 H new ATOM 250 N ARG A 16 -9.131 -11.826 -14.310 1.00 0.00 N ATOM 251 CA ARG A 16 -9.239 -13.205 -14.769 1.00 0.00 C ATOM 252 C ARG A 16 -9.472 -13.260 -16.276 1.00 0.00 C ATOM 253 O ARG A 16 -8.963 -14.148 -16.961 1.00 0.00 O ATOM 254 CB ARG A 16 -10.379 -13.920 -14.040 1.00 0.00 C ATOM 255 CG ARG A 16 -11.664 -13.111 -13.979 1.00 0.00 C ATOM 256 CD ARG A 16 -11.915 -12.569 -12.580 1.00 0.00 C ATOM 257 NE ARG A 16 -12.148 -13.637 -11.612 1.00 0.00 N ATOM 258 CZ ARG A 16 -11.240 -14.040 -10.730 1.00 0.00 C ATOM 259 NH1 ARG A 16 -10.045 -13.467 -10.695 1.00 0.00 N ATOM 260 NH2 ARG A 16 -11.527 -15.019 -9.881 1.00 0.00 N ATOM 0 H ARG A 16 -9.827 -11.557 -13.615 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.300 -13.710 -14.545 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.580 -14.868 -14.539 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.059 -14.155 -13.025 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.608 -12.284 -14.686 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.503 -13.736 -14.284 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.059 -11.973 -12.263 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.777 -11.903 -12.599 1.00 0.00 H new ATOM 0 HE ARG A 16 -13.057 -14.099 -11.613 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.821 -12.715 -11.346 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.350 -13.778 -10.017 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.445 -15.462 -9.905 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.829 -15.328 -9.204 1.00 0.00 H new ATOM 274 N ILE A 17 -10.244 -12.306 -16.786 1.00 0.00 N ATOM 275 CA ILE A 17 -10.544 -12.247 -18.211 1.00 0.00 C ATOM 276 C ILE A 17 -9.301 -11.890 -19.019 1.00 0.00 C ATOM 277 O ILE A 17 -9.073 -12.435 -20.099 1.00 0.00 O ATOM 278 CB ILE A 17 -11.650 -11.218 -18.511 1.00 0.00 C ATOM 279 CG1 ILE A 17 -12.804 -11.372 -17.518 1.00 0.00 C ATOM 280 CG2 ILE A 17 -12.148 -11.377 -19.939 1.00 0.00 C ATOM 281 CD1 ILE A 17 -13.358 -12.778 -17.450 1.00 0.00 C ATOM 0 H ILE A 17 -10.673 -11.564 -16.233 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.892 -13.238 -18.502 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.233 -10.217 -18.402 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.461 -11.077 -16.526 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.605 -10.687 -17.795 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.929 -10.643 -20.136 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.321 -11.222 -20.632 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.551 -12.381 -20.074 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.173 -12.814 -16.727 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.731 -13.070 -18.432 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.570 -13.465 -17.143 1.00 0.00 H new ATOM 293 N SER A 18 -8.498 -10.974 -18.487 1.00 0.00 N ATOM 294 CA SER A 18 -7.279 -10.543 -19.160 1.00 0.00 C ATOM 295 C SER A 18 -6.140 -11.525 -18.903 1.00 0.00 C ATOM 296 O SER A 18 -5.005 -11.303 -19.324 1.00 0.00 O ATOM 297 CB SER A 18 -6.877 -9.144 -18.687 1.00 0.00 C ATOM 298 OG SER A 18 -5.742 -8.674 -19.393 1.00 0.00 O ATOM 0 H SER A 18 -8.670 -10.516 -17.592 1.00 0.00 H new ATOM 0 HA SER A 18 -7.476 -10.514 -20.232 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.709 -8.455 -18.830 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.661 -9.166 -17.619 1.00 0.00 H new ATOM 0 HG SER A 18 -5.190 -9.435 -19.668 1.00 0.00 H new ATOM 304 N VAL A 19 -6.453 -12.614 -18.207 1.00 0.00 N ATOM 305 CA VAL A 19 -5.458 -13.633 -17.894 1.00 0.00 C ATOM 306 C VAL A 19 -4.844 -14.211 -19.164 1.00 0.00 C ATOM 307 O VAL A 19 -5.509 -14.320 -20.194 1.00 0.00 O ATOM 308 CB VAL A 19 -6.069 -14.778 -17.064 1.00 0.00 C ATOM 309 CG1 VAL A 19 -6.837 -15.736 -17.962 1.00 0.00 C ATOM 310 CG2 VAL A 19 -4.984 -15.513 -16.291 1.00 0.00 C ATOM 0 H VAL A 19 -7.387 -12.813 -17.849 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.679 -13.145 -17.308 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.769 -14.351 -16.346 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.262 -16.538 -17.359 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.639 -15.198 -18.467 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.161 -16.159 -18.705 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.433 -16.319 -15.710 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.259 -15.930 -16.990 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.482 -14.818 -15.619 1.00 0.00 H new ATOM 320 N LYS A 20 -3.570 -14.581 -19.083 1.00 0.00 N ATOM 321 CA LYS A 20 -2.865 -15.151 -20.225 1.00 0.00 C ATOM 322 C LYS A 20 -3.367 -16.559 -20.528 1.00 0.00 C ATOM 323 O LYS A 20 -3.157 -17.083 -21.622 1.00 0.00 O ATOM 324 CB LYS A 20 -1.359 -15.181 -19.957 1.00 0.00 C ATOM 325 CG LYS A 20 -0.726 -13.803 -19.883 1.00 0.00 C ATOM 326 CD LYS A 20 -0.862 -13.055 -21.199 1.00 0.00 C ATOM 327 CE LYS A 20 -0.066 -11.759 -21.188 1.00 0.00 C ATOM 328 NZ LYS A 20 -0.538 -10.810 -22.234 1.00 0.00 N ATOM 0 H LYS A 20 -3.005 -14.496 -18.238 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.061 -14.521 -21.093 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.176 -15.706 -19.020 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.870 -15.754 -20.745 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.197 -13.228 -19.086 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.329 -13.900 -19.626 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.517 -13.688 -22.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.913 -12.836 -21.387 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.149 -11.290 -20.208 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.990 -11.980 -21.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.029 -9.939 -22.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.435 -11.248 -23.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.538 -10.579 -22.068 1.00 0.00 H new ATOM 342 N LYS A 21 -4.032 -17.168 -19.551 1.00 0.00 N ATOM 343 CA LYS A 21 -4.567 -18.514 -19.713 1.00 0.00 C ATOM 344 C LYS A 21 -5.563 -18.569 -20.866 1.00 0.00 C ATOM 345 O LYS A 21 -5.491 -19.453 -21.721 1.00 0.00 O ATOM 346 CB LYS A 21 -5.242 -18.976 -18.419 1.00 0.00 C ATOM 347 CG LYS A 21 -4.632 -20.237 -17.831 1.00 0.00 C ATOM 348 CD LYS A 21 -3.550 -19.911 -16.815 1.00 0.00 C ATOM 349 CE LYS A 21 -4.116 -19.825 -15.406 1.00 0.00 C ATOM 350 NZ LYS A 21 -4.168 -21.160 -14.747 1.00 0.00 N ATOM 0 H LYS A 21 -4.213 -16.750 -18.638 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.737 -19.183 -19.942 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.182 -18.175 -17.682 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.300 -19.151 -18.614 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.412 -20.832 -17.355 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.210 -20.845 -18.631 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.774 -20.676 -16.850 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.077 -18.964 -17.077 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.504 -19.149 -14.809 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.118 -19.399 -15.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.559 -21.059 -13.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.773 -21.798 -15.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.208 -21.556 -14.689 1.00 0.00 H new ATOM 364 N LYS A 22 -6.492 -17.619 -20.886 1.00 0.00 N ATOM 365 CA LYS A 22 -7.501 -17.557 -21.936 1.00 0.00 C ATOM 366 C LYS A 22 -6.852 -17.398 -23.307 1.00 0.00 C ATOM 367 O LYS A 22 -7.293 -18.000 -24.285 1.00 0.00 O ATOM 368 CB LYS A 22 -8.464 -16.395 -21.678 1.00 0.00 C ATOM 369 CG LYS A 22 -9.631 -16.345 -22.649 1.00 0.00 C ATOM 370 CD LYS A 22 -10.620 -17.469 -22.389 1.00 0.00 C ATOM 371 CE LYS A 22 -11.232 -17.983 -23.684 1.00 0.00 C ATOM 372 NZ LYS A 22 -12.583 -18.570 -23.464 1.00 0.00 N ATOM 0 H LYS A 22 -6.567 -16.881 -20.186 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.059 -18.493 -21.925 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.851 -16.473 -20.662 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.912 -15.457 -21.738 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.139 -15.384 -22.560 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.259 -16.416 -23.671 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.116 -18.287 -21.874 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.410 -17.114 -21.727 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.304 -17.166 -24.401 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.576 -18.735 -24.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.966 -18.909 -24.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.511 -19.366 -22.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.216 -17.845 -23.070 1.00 0.00 H new ATOM 386 N GLN A 23 -5.801 -16.587 -23.368 1.00 0.00 N ATOM 387 CA GLN A 23 -5.091 -16.351 -24.620 1.00 0.00 C ATOM 388 C GLN A 23 -4.529 -17.653 -25.181 1.00 0.00 C ATOM 389 O GLN A 23 -4.745 -17.981 -26.347 1.00 0.00 O ATOM 390 CB GLN A 23 -3.959 -15.344 -24.407 1.00 0.00 C ATOM 391 CG GLN A 23 -4.377 -14.119 -23.608 1.00 0.00 C ATOM 392 CD GLN A 23 -5.613 -13.448 -24.174 1.00 0.00 C ATOM 393 OE1 GLN A 23 -5.713 -13.221 -25.380 1.00 0.00 O ATOM 394 NE2 GLN A 23 -6.563 -13.126 -23.304 1.00 0.00 N ATOM 0 H GLN A 23 -5.422 -16.083 -22.566 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.801 -15.943 -25.339 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.135 -15.839 -23.893 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.582 -15.023 -25.378 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.567 -14.411 -22.575 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.555 -13.403 -23.591 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.438 -13.333 -22.313 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.417 -12.672 -23.627 1.00 0.00 H new ATOM 403 N GLU A 24 -3.808 -18.391 -24.342 1.00 0.00 N ATOM 404 CA GLU A 24 -3.215 -19.657 -24.756 1.00 0.00 C ATOM 405 C GLU A 24 -4.296 -20.671 -25.121 1.00 0.00 C ATOM 406 O GLU A 24 -5.449 -20.537 -24.713 1.00 0.00 O ATOM 407 CB GLU A 24 -2.329 -20.219 -23.643 1.00 0.00 C ATOM 408 CG GLU A 24 -0.948 -19.586 -23.586 1.00 0.00 C ATOM 409 CD GLU A 24 -0.097 -19.935 -24.792 1.00 0.00 C ATOM 410 OE1 GLU A 24 -0.467 -20.874 -25.527 1.00 0.00 O ATOM 411 OE2 GLU A 24 0.939 -19.269 -25.000 1.00 0.00 O ATOM 0 H GLU A 24 -3.621 -18.134 -23.373 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.603 -19.470 -25.638 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.827 -20.072 -22.685 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.221 -21.294 -23.784 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.051 -18.503 -23.520 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.439 -19.914 -22.680 1.00 0.00 H new ATOM 418 N GLN A 25 -3.913 -21.684 -25.892 1.00 0.00 N ATOM 419 CA GLN A 25 -4.849 -22.719 -26.313 1.00 0.00 C ATOM 420 C GLN A 25 -5.211 -23.633 -25.147 1.00 0.00 C ATOM 421 O GLN A 25 -4.506 -23.703 -24.139 1.00 0.00 O ATOM 422 CB GLN A 25 -4.252 -23.543 -27.455 1.00 0.00 C ATOM 423 CG GLN A 25 -4.537 -22.968 -28.833 1.00 0.00 C ATOM 424 CD GLN A 25 -4.380 -23.994 -29.938 1.00 0.00 C ATOM 425 OE1 GLN A 25 -3.387 -23.993 -30.666 1.00 0.00 O ATOM 426 NE2 GLN A 25 -5.362 -24.879 -30.068 1.00 0.00 N ATOM 0 H GLN A 25 -2.962 -21.810 -26.237 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.758 -22.230 -26.664 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.173 -23.614 -27.316 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.647 -24.558 -27.405 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.552 -22.570 -28.854 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.863 -22.132 -29.020 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.167 -24.843 -29.443 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.311 -25.594 -30.793 1.00 0.00 H new ATOM 435 N PRO A 26 -6.335 -24.351 -25.283 1.00 0.00 N ATOM 436 CA PRO A 26 -6.816 -25.274 -24.251 1.00 0.00 C ATOM 437 C PRO A 26 -5.928 -26.507 -24.116 1.00 0.00 C ATOM 438 O PRO A 26 -4.908 -26.477 -23.429 1.00 0.00 O ATOM 439 CB PRO A 26 -8.208 -25.669 -24.748 1.00 0.00 C ATOM 440 CG PRO A 26 -8.151 -25.479 -26.224 1.00 0.00 C ATOM 441 CD PRO A 26 -7.224 -24.318 -26.457 1.00 0.00 C ATOM 0 HA PRO A 26 -6.816 -24.815 -23.262 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.442 -26.702 -24.491 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.981 -25.046 -24.298 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.783 -26.378 -26.719 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -9.142 -25.275 -26.630 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.666 -24.429 -27.387 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.768 -23.376 -26.523 1.00 0.00 H new TER 449 PRO A 26