USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 346 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 LEU N :NH3+ -170:sc= -1.13 (180deg=-1.28) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 145:sc= 0.86 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.24 (180deg=-0.984) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -3.87! C(o=-3.9!,f=-5!) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc=-0.00446 (180deg=-0.504) USER MOD Single : A 30 ASN : amide:sc= -2.37 K(o=-2.4,f=-0.77) USER MOD Single : A 35 THR OG1 : rot 103:sc= 1.21 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -23.094 5.383 3.986 1.00 0.00 N ATOM 2 CA LEU A 1 -22.237 4.169 3.868 1.00 0.00 C ATOM 3 C LEU A 1 -20.826 4.496 4.338 1.00 0.00 C ATOM 4 O LEU A 1 -19.850 3.937 3.838 1.00 0.00 O ATOM 5 CB LEU A 1 -22.207 3.709 2.410 1.00 0.00 C ATOM 6 CG LEU A 1 -23.632 3.669 1.854 1.00 0.00 C ATOM 7 CD1 LEU A 1 -23.599 3.183 0.404 1.00 0.00 C ATOM 8 CD2 LEU A 1 -24.483 2.713 2.695 1.00 0.00 C ATOM 0 H1 LEU A 1 -24.089 5.122 3.829 1.00 0.00 H new ATOM 0 H2 LEU A 1 -22.989 5.791 4.937 1.00 0.00 H new ATOM 0 H3 LEU A 1 -22.803 6.084 3.275 1.00 0.00 H new ATOM 0 HA LEU A 1 -22.644 3.370 4.488 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -21.594 4.387 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -21.750 2.722 2.339 1.00 0.00 H new ATOM 0 HG LEU A 1 -24.065 4.668 1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -24.614 3.154 0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -22.994 3.864 -0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -23.165 2.184 0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -25.498 2.685 2.299 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -24.051 1.713 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -24.507 3.060 3.728 1.00 0.00 H new ATOM 22 N LEU A 2 -20.722 5.402 5.305 1.00 0.00 N ATOM 23 CA LEU A 2 -19.419 5.786 5.832 1.00 0.00 C ATOM 24 C LEU A 2 -18.859 4.665 6.695 1.00 0.00 C ATOM 25 O LEU A 2 -17.689 4.304 6.587 1.00 0.00 O ATOM 26 CB LEU A 2 -19.540 7.083 6.645 1.00 0.00 C ATOM 27 CG LEU A 2 -18.225 7.879 6.592 1.00 0.00 C ATOM 28 CD1 LEU A 2 -17.082 7.038 7.164 1.00 0.00 C ATOM 29 CD2 LEU A 2 -17.897 8.267 5.142 1.00 0.00 C ATOM 0 H LEU A 2 -21.515 5.879 5.735 1.00 0.00 H new ATOM 0 HA LEU A 2 -18.735 5.962 5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -20.355 7.690 6.252 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -19.788 6.848 7.680 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.342 8.785 7.187 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.154 7.609 7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.303 6.780 8.200 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.973 6.126 6.578 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.964 8.830 5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.792 7.365 4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -18.702 8.882 4.739 1.00 0.00 H new ATOM 41 N GLY A 3 -19.708 4.100 7.531 1.00 0.00 N ATOM 42 CA GLY A 3 -19.285 3.000 8.382 1.00 0.00 C ATOM 43 C GLY A 3 -18.739 1.872 7.516 1.00 0.00 C ATOM 44 O GLY A 3 -17.779 1.195 7.882 1.00 0.00 O ATOM 0 H GLY A 3 -20.683 4.378 7.641 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -18.521 3.339 9.081 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -20.125 2.642 8.977 1.00 0.00 H new ATOM 48 N ASP A 4 -19.357 1.696 6.352 1.00 0.00 N ATOM 49 CA ASP A 4 -18.935 0.668 5.408 1.00 0.00 C ATOM 50 C ASP A 4 -17.634 1.081 4.727 1.00 0.00 C ATOM 51 O ASP A 4 -16.843 0.240 4.301 1.00 0.00 O ATOM 52 CB ASP A 4 -20.022 0.458 4.352 1.00 0.00 C ATOM 53 CG ASP A 4 -19.821 -0.882 3.652 1.00 0.00 C ATOM 54 OD1 ASP A 4 -18.784 -1.488 3.862 1.00 0.00 O ATOM 55 OD2 ASP A 4 -20.707 -1.281 2.915 1.00 0.00 O ATOM 0 H ASP A 4 -20.153 2.253 6.040 1.00 0.00 H new ATOM 0 HA ASP A 4 -18.772 -0.263 5.951 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -21.006 0.488 4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -19.992 1.267 3.622 1.00 0.00 H new ATOM 60 N PHE A 5 -17.428 2.388 4.637 1.00 0.00 N ATOM 61 CA PHE A 5 -16.227 2.935 4.014 1.00 0.00 C ATOM 62 C PHE A 5 -15.017 2.607 4.860 1.00 0.00 C ATOM 63 O PHE A 5 -14.006 2.101 4.372 1.00 0.00 O ATOM 64 CB PHE A 5 -16.358 4.449 3.919 1.00 0.00 C ATOM 65 CG PHE A 5 -15.170 5.028 3.195 1.00 0.00 C ATOM 66 CD1 PHE A 5 -15.180 5.133 1.801 1.00 0.00 C ATOM 67 CD2 PHE A 5 -14.060 5.467 3.924 1.00 0.00 C ATOM 68 CE1 PHE A 5 -14.078 5.678 1.134 1.00 0.00 C ATOM 69 CE2 PHE A 5 -12.956 6.011 3.259 1.00 0.00 C ATOM 70 CZ PHE A 5 -12.965 6.118 1.864 1.00 0.00 C ATOM 0 H PHE A 5 -18.078 3.092 4.988 1.00 0.00 H new ATOM 0 HA PHE A 5 -16.110 2.502 3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -17.276 4.710 3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -16.430 4.879 4.918 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -16.038 4.794 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -14.055 5.386 5.001 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -14.085 5.760 0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -12.098 6.348 3.822 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.114 6.540 1.349 1.00 0.00 H new ATOM 80 N PHE A 6 -15.144 2.908 6.137 1.00 0.00 N ATOM 81 CA PHE A 6 -14.075 2.658 7.089 1.00 0.00 C ATOM 82 C PHE A 6 -13.624 1.202 7.010 1.00 0.00 C ATOM 83 O PHE A 6 -12.436 0.902 7.128 1.00 0.00 O ATOM 84 CB PHE A 6 -14.573 2.969 8.506 1.00 0.00 C ATOM 85 CG PHE A 6 -14.335 4.428 8.840 1.00 0.00 C ATOM 86 CD1 PHE A 6 -13.037 4.959 8.802 1.00 0.00 C ATOM 87 CD2 PHE A 6 -15.413 5.248 9.198 1.00 0.00 C ATOM 88 CE1 PHE A 6 -12.821 6.305 9.119 1.00 0.00 C ATOM 89 CE2 PHE A 6 -15.194 6.593 9.517 1.00 0.00 C ATOM 90 CZ PHE A 6 -13.899 7.122 9.477 1.00 0.00 C ATOM 0 H PHE A 6 -15.980 3.328 6.543 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.227 3.300 6.849 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.636 2.740 8.583 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -14.057 2.335 9.227 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.204 4.329 8.528 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.413 4.842 9.228 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.822 6.713 9.087 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.026 7.224 9.794 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.732 8.160 9.722 1.00 0.00 H new ATOM 100 N ARG A 7 -14.581 0.302 6.809 1.00 0.00 N ATOM 101 CA ARG A 7 -14.270 -1.120 6.714 1.00 0.00 C ATOM 102 C ARG A 7 -13.588 -1.432 5.386 1.00 0.00 C ATOM 103 O ARG A 7 -12.741 -2.321 5.306 1.00 0.00 O ATOM 104 CB ARG A 7 -15.555 -1.943 6.836 1.00 0.00 C ATOM 105 CG ARG A 7 -16.210 -1.674 8.195 1.00 0.00 C ATOM 106 CD ARG A 7 -15.318 -2.211 9.324 1.00 0.00 C ATOM 107 NE ARG A 7 -16.127 -2.860 10.359 1.00 0.00 N ATOM 108 CZ ARG A 7 -17.270 -2.334 10.796 1.00 0.00 C ATOM 109 NH1 ARG A 7 -17.672 -1.171 10.362 1.00 0.00 N ATOM 110 NH2 ARG A 7 -17.981 -2.975 11.683 1.00 0.00 N ATOM 0 H ARG A 7 -15.570 0.529 6.709 1.00 0.00 H new ATOM 0 HA ARG A 7 -13.592 -1.380 7.527 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -16.243 -1.683 6.031 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -15.330 -3.005 6.733 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -16.370 -0.604 8.325 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -17.189 -2.150 8.236 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -14.598 -2.922 8.919 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.746 -1.393 9.762 1.00 0.00 H new ATOM 0 HE ARG A 7 -15.805 -3.742 10.757 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -17.110 -0.658 9.683 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -18.549 -0.775 10.702 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -17.661 -3.876 12.039 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -18.857 -2.575 12.020 1.00 0.00 H new ATOM 124 N LYS A 8 -13.966 -0.694 4.346 1.00 0.00 N ATOM 125 CA LYS A 8 -13.386 -0.900 3.023 1.00 0.00 C ATOM 126 C LYS A 8 -11.940 -0.412 2.990 1.00 0.00 C ATOM 127 O LYS A 8 -11.064 -1.072 2.430 1.00 0.00 O ATOM 128 CB LYS A 8 -14.211 -0.149 1.971 1.00 0.00 C ATOM 129 CG LYS A 8 -14.051 -0.824 0.606 1.00 0.00 C ATOM 130 CD LYS A 8 -14.901 -0.087 -0.433 1.00 0.00 C ATOM 131 CE LYS A 8 -15.115 -0.985 -1.652 1.00 0.00 C ATOM 132 NZ LYS A 8 -15.629 -0.168 -2.787 1.00 0.00 N ATOM 0 H LYS A 8 -14.666 0.046 4.393 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.399 -1.967 2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.262 -0.138 2.260 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.885 0.890 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.003 -0.816 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.357 -1.868 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -15.862 0.191 -0.000 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.407 0.837 -0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.178 -1.466 -1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.822 -1.779 -1.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.775 -0.779 -3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.532 0.271 -2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.939 0.574 -3.021 1.00 0.00 H new ATOM 146 N SER A 9 -11.697 0.746 3.595 1.00 0.00 N ATOM 147 CA SER A 9 -10.354 1.313 3.629 1.00 0.00 C ATOM 148 C SER A 9 -9.437 0.471 4.510 1.00 0.00 C ATOM 149 O SER A 9 -8.274 0.241 4.175 1.00 0.00 O ATOM 150 CB SER A 9 -10.406 2.744 4.165 1.00 0.00 C ATOM 151 OG SER A 9 -11.054 3.579 3.215 1.00 0.00 O ATOM 0 H SER A 9 -12.407 1.307 4.065 1.00 0.00 H new ATOM 0 HA SER A 9 -9.957 1.319 2.614 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.942 2.770 5.114 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.397 3.109 4.358 1.00 0.00 H new ATOM 0 HG SER A 9 -11.578 4.262 3.683 1.00 0.00 H new ATOM 157 N LYS A 10 -9.968 0.014 5.639 1.00 0.00 N ATOM 158 CA LYS A 10 -9.188 -0.799 6.564 1.00 0.00 C ATOM 159 C LYS A 10 -8.435 -1.895 5.817 1.00 0.00 C ATOM 160 O LYS A 10 -7.217 -1.999 5.921 1.00 0.00 O ATOM 161 CB LYS A 10 -10.115 -1.430 7.612 1.00 0.00 C ATOM 162 CG LYS A 10 -10.345 -0.445 8.767 1.00 0.00 C ATOM 163 CD LYS A 10 -9.213 -0.573 9.797 1.00 0.00 C ATOM 164 CE LYS A 10 -9.550 -1.678 10.802 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.308 -2.101 11.510 1.00 0.00 N ATOM 0 H LYS A 10 -10.928 0.191 5.934 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.462 -0.155 7.061 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.068 -1.696 7.154 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.675 -2.352 7.991 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.386 0.575 8.384 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.305 -0.646 9.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.274 -0.801 9.293 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.073 0.375 10.317 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.287 -1.319 11.521 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.996 -2.529 10.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.536 -2.852 12.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.619 -2.460 10.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.901 -1.287 12.013 1.00 0.00 H new ATOM 179 N GLU A 11 -9.167 -2.712 5.069 1.00 0.00 N ATOM 180 CA GLU A 11 -8.551 -3.800 4.314 1.00 0.00 C ATOM 181 C GLU A 11 -7.738 -3.260 3.142 1.00 0.00 C ATOM 182 O GLU A 11 -6.769 -3.886 2.701 1.00 0.00 O ATOM 183 CB GLU A 11 -9.630 -4.751 3.794 1.00 0.00 C ATOM 184 CG GLU A 11 -10.399 -5.346 4.975 1.00 0.00 C ATOM 185 CD GLU A 11 -9.491 -6.276 5.773 1.00 0.00 C ATOM 186 OE1 GLU A 11 -9.402 -7.438 5.413 1.00 0.00 O ATOM 187 OE2 GLU A 11 -8.899 -5.812 6.734 1.00 0.00 O ATOM 0 H GLU A 11 -10.180 -2.644 4.968 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.880 -4.339 4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.313 -4.217 3.134 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.175 -5.547 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.770 -4.547 5.617 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.269 -5.895 4.614 1.00 0.00 H new ATOM 194 N LYS A 12 -8.140 -2.102 2.641 1.00 0.00 N ATOM 195 CA LYS A 12 -7.450 -1.491 1.513 1.00 0.00 C ATOM 196 C LYS A 12 -5.970 -1.309 1.825 1.00 0.00 C ATOM 197 O LYS A 12 -5.129 -1.381 0.930 1.00 0.00 O ATOM 198 CB LYS A 12 -8.079 -0.136 1.183 1.00 0.00 C ATOM 199 CG LYS A 12 -7.588 0.339 -0.186 1.00 0.00 C ATOM 200 CD LYS A 12 -8.340 1.611 -0.581 1.00 0.00 C ATOM 201 CE LYS A 12 -8.072 1.927 -2.054 1.00 0.00 C ATOM 202 NZ LYS A 12 -8.917 3.080 -2.475 1.00 0.00 N ATOM 0 H LYS A 12 -8.935 -1.569 2.994 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.548 -2.152 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.166 -0.219 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.816 0.594 1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.516 0.532 -0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.749 -0.439 -0.933 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.409 1.480 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.020 2.444 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.018 2.162 -2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.293 1.056 -2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.736 3.296 -3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.921 2.839 -2.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.685 3.911 -1.894 1.00 0.00 H new ATOM 216 N ILE A 13 -5.651 -1.081 3.096 1.00 0.00 N ATOM 217 CA ILE A 13 -4.267 -0.902 3.491 1.00 0.00 C ATOM 218 C ILE A 13 -3.533 -2.237 3.473 1.00 0.00 C ATOM 219 O ILE A 13 -2.365 -2.312 3.095 1.00 0.00 O ATOM 220 CB ILE A 13 -4.203 -0.270 4.885 1.00 0.00 C ATOM 221 CG1 ILE A 13 -4.467 -1.321 5.982 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.252 0.842 4.985 1.00 0.00 C ATOM 223 CD1 ILE A 13 -3.138 -1.882 6.509 1.00 0.00 C ATOM 0 H ILE A 13 -6.326 -1.017 3.858 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.778 -0.235 2.781 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.204 0.140 5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.030 -0.871 6.800 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.078 -2.130 5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.210 1.294 5.976 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.050 1.602 4.230 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.244 0.422 4.820 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.337 -2.623 7.283 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.591 -2.350 5.691 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.541 -1.072 6.928 1.00 0.00 H new ATOM 235 N GLY A 14 -4.230 -3.288 3.880 1.00 0.00 N ATOM 236 CA GLY A 14 -3.644 -4.621 3.908 1.00 0.00 C ATOM 237 C GLY A 14 -3.043 -4.975 2.554 1.00 0.00 C ATOM 238 O GLY A 14 -1.906 -5.441 2.472 1.00 0.00 O ATOM 0 H GLY A 14 -5.199 -3.244 4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.873 -4.668 4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.406 -5.353 4.175 1.00 0.00 H new ATOM 242 N LYS A 15 -3.811 -4.751 1.493 1.00 0.00 N ATOM 243 CA LYS A 15 -3.334 -5.055 0.147 1.00 0.00 C ATOM 244 C LYS A 15 -2.332 -4.003 -0.317 1.00 0.00 C ATOM 245 O LYS A 15 -1.250 -4.334 -0.805 1.00 0.00 O ATOM 246 CB LYS A 15 -4.508 -5.099 -0.835 1.00 0.00 C ATOM 247 CG LYS A 15 -5.638 -5.979 -0.274 1.00 0.00 C ATOM 248 CD LYS A 15 -6.941 -5.177 -0.235 1.00 0.00 C ATOM 249 CE LYS A 15 -8.078 -6.069 0.269 1.00 0.00 C ATOM 250 NZ LYS A 15 -7.630 -6.805 1.484 1.00 0.00 N ATOM 0 H LYS A 15 -4.754 -4.365 1.536 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.845 -6.029 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.879 -4.090 -1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.174 -5.492 -1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.764 -6.866 -0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.381 -6.324 0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.828 -4.311 0.418 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.176 -4.798 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.954 -5.464 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.373 -6.774 -0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.460 -7.164 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.025 -7.603 1.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.092 -6.163 2.100 1.00 0.00 H new ATOM 264 N GLU A 16 -2.701 -2.735 -0.168 1.00 0.00 N ATOM 265 CA GLU A 16 -1.829 -1.640 -0.583 1.00 0.00 C ATOM 266 C GLU A 16 -0.533 -1.637 0.224 1.00 0.00 C ATOM 267 O GLU A 16 0.559 -1.593 -0.345 1.00 0.00 O ATOM 268 CB GLU A 16 -2.551 -0.300 -0.400 1.00 0.00 C ATOM 269 CG GLU A 16 -3.535 -0.081 -1.551 1.00 0.00 C ATOM 270 CD GLU A 16 -4.420 -1.311 -1.728 1.00 0.00 C ATOM 271 OE1 GLU A 16 -3.919 -2.312 -2.213 1.00 0.00 O ATOM 272 OE2 GLU A 16 -5.585 -1.234 -1.378 1.00 0.00 O ATOM 0 H GLU A 16 -3.591 -2.441 0.234 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.582 -1.782 -1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.082 -0.289 0.552 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.826 0.513 -0.369 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.152 0.794 -1.350 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.989 0.119 -2.473 1.00 0.00 H new ATOM 279 N PHE A 17 -0.657 -1.679 1.546 1.00 0.00 N ATOM 280 CA PHE A 17 0.519 -1.676 2.410 1.00 0.00 C ATOM 281 C PHE A 17 1.519 -2.737 1.959 1.00 0.00 C ATOM 282 O PHE A 17 2.720 -2.479 1.893 1.00 0.00 O ATOM 283 CB PHE A 17 0.112 -1.936 3.861 1.00 0.00 C ATOM 284 CG PHE A 17 1.316 -1.773 4.756 1.00 0.00 C ATOM 285 CD1 PHE A 17 2.138 -2.873 5.031 1.00 0.00 C ATOM 286 CD2 PHE A 17 1.613 -0.522 5.310 1.00 0.00 C ATOM 287 CE1 PHE A 17 3.254 -2.722 5.862 1.00 0.00 C ATOM 288 CE2 PHE A 17 2.729 -0.371 6.141 1.00 0.00 C ATOM 289 CZ PHE A 17 3.550 -1.471 6.417 1.00 0.00 C ATOM 0 H PHE A 17 -1.549 -1.715 2.039 1.00 0.00 H new ATOM 0 HA PHE A 17 0.990 -0.696 2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.674 -1.242 4.160 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.296 -2.942 3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.911 -3.838 4.602 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.981 0.327 5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.887 -3.571 6.075 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.957 0.594 6.569 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.411 -1.355 7.058 1.00 0.00 H new ATOM 299 N LYS A 18 1.016 -3.928 1.651 1.00 0.00 N ATOM 300 CA LYS A 18 1.881 -5.015 1.207 1.00 0.00 C ATOM 301 C LYS A 18 2.641 -4.609 -0.051 1.00 0.00 C ATOM 302 O LYS A 18 3.859 -4.771 -0.129 1.00 0.00 O ATOM 303 CB LYS A 18 1.047 -6.266 0.923 1.00 0.00 C ATOM 304 CG LYS A 18 1.979 -7.453 0.661 1.00 0.00 C ATOM 305 CD LYS A 18 1.197 -8.761 0.799 1.00 0.00 C ATOM 306 CE LYS A 18 0.174 -8.869 -0.334 1.00 0.00 C ATOM 307 NZ LYS A 18 -0.346 -10.263 -0.402 1.00 0.00 N ATOM 0 H LYS A 18 0.025 -4.164 1.700 1.00 0.00 H new ATOM 0 HA LYS A 18 2.598 -5.232 1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.395 -6.482 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.403 -6.098 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.408 -7.378 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.810 -7.438 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.880 -9.610 0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.691 -8.794 1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.646 -8.171 -0.165 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.636 -8.595 -1.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.041 -10.337 -1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.441 -10.919 -0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.801 -10.508 0.500 1.00 0.00 H new ATOM 321 N ARG A 19 1.918 -4.078 -1.031 1.00 0.00 N ATOM 322 CA ARG A 19 2.539 -3.649 -2.278 1.00 0.00 C ATOM 323 C ARG A 19 3.507 -2.499 -2.015 1.00 0.00 C ATOM 324 O ARG A 19 4.563 -2.407 -2.641 1.00 0.00 O ATOM 325 CB ARG A 19 1.463 -3.202 -3.274 1.00 0.00 C ATOM 326 CG ARG A 19 0.790 -4.431 -3.900 1.00 0.00 C ATOM 327 CD ARG A 19 1.574 -4.880 -5.137 1.00 0.00 C ATOM 328 NE ARG A 19 0.939 -6.042 -5.744 1.00 0.00 N ATOM 329 CZ ARG A 19 1.237 -6.421 -6.983 1.00 0.00 C ATOM 330 NH1 ARG A 19 2.114 -5.748 -7.678 1.00 0.00 N ATOM 331 NH2 ARG A 19 0.654 -7.466 -7.504 1.00 0.00 N ATOM 0 H ARG A 19 0.909 -3.935 -0.987 1.00 0.00 H new ATOM 0 HA ARG A 19 3.091 -4.489 -2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.719 -2.587 -2.768 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.910 -2.585 -4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.745 -5.242 -3.173 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.237 -4.193 -4.176 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.624 -4.066 -5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.600 -5.122 -4.858 1.00 0.00 H new ATOM 0 HE ARG A 19 0.253 -6.575 -5.209 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.570 -4.932 -7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.343 -6.038 -8.629 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.030 -7.992 -6.961 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.883 -7.757 -8.455 1.00 0.00 H new ATOM 345 N ILE A 20 3.141 -1.629 -1.080 1.00 0.00 N ATOM 346 CA ILE A 20 3.983 -0.491 -0.735 1.00 0.00 C ATOM 347 C ILE A 20 5.330 -0.974 -0.202 1.00 0.00 C ATOM 348 O ILE A 20 6.383 -0.514 -0.640 1.00 0.00 O ATOM 349 CB ILE A 20 3.281 0.374 0.317 1.00 0.00 C ATOM 350 CG1 ILE A 20 2.192 1.213 -0.359 1.00 0.00 C ATOM 351 CG2 ILE A 20 4.292 1.305 0.992 1.00 0.00 C ATOM 352 CD1 ILE A 20 1.288 1.844 0.704 1.00 0.00 C ATOM 0 H ILE A 20 2.271 -1.690 -0.550 1.00 0.00 H new ATOM 0 HA ILE A 20 4.156 0.106 -1.630 1.00 0.00 H new ATOM 0 HB ILE A 20 2.834 -0.274 1.071 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.647 1.992 -0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.601 0.587 -1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.783 1.915 1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.067 0.711 1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.747 1.953 0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.515 2.440 0.218 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.821 1.058 1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.884 2.484 1.355 1.00 0.00 H new ATOM 364 N VAL A 21 5.287 -1.907 0.744 1.00 0.00 N ATOM 365 CA VAL A 21 6.511 -2.444 1.327 1.00 0.00 C ATOM 366 C VAL A 21 7.451 -2.937 0.231 1.00 0.00 C ATOM 367 O VAL A 21 8.646 -2.641 0.246 1.00 0.00 O ATOM 368 CB VAL A 21 6.173 -3.599 2.274 1.00 0.00 C ATOM 369 CG1 VAL A 21 7.464 -4.285 2.729 1.00 0.00 C ATOM 370 CG2 VAL A 21 5.429 -3.054 3.497 1.00 0.00 C ATOM 0 H VAL A 21 4.426 -2.304 1.120 1.00 0.00 H new ATOM 0 HA VAL A 21 7.008 -1.651 1.886 1.00 0.00 H new ATOM 0 HB VAL A 21 5.543 -4.320 1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.221 -5.107 3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.995 -4.673 1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.095 -3.564 3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.188 -3.875 4.172 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.060 -2.332 4.015 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.509 -2.566 3.176 1.00 0.00 H new ATOM 380 N GLN A 22 6.904 -3.689 -0.719 1.00 0.00 N ATOM 381 CA GLN A 22 7.704 -4.216 -1.818 1.00 0.00 C ATOM 382 C GLN A 22 8.132 -3.089 -2.754 1.00 0.00 C ATOM 383 O GLN A 22 9.272 -3.052 -3.217 1.00 0.00 O ATOM 384 CB GLN A 22 6.893 -5.258 -2.599 1.00 0.00 C ATOM 385 CG GLN A 22 7.838 -6.253 -3.278 1.00 0.00 C ATOM 386 CD GLN A 22 8.880 -5.507 -4.104 1.00 0.00 C ATOM 387 OE1 GLN A 22 9.991 -5.267 -3.633 1.00 0.00 O ATOM 388 NE2 GLN A 22 8.585 -5.124 -5.317 1.00 0.00 N ATOM 0 H GLN A 22 5.917 -3.946 -0.750 1.00 0.00 H new ATOM 0 HA GLN A 22 8.596 -4.687 -1.405 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.218 -5.786 -1.925 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.274 -4.763 -3.347 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.332 -6.869 -2.526 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.269 -6.927 -3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.663 -5.324 -5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.276 -4.625 -5.876 1.00 0.00 H new ATOM 397 N ARG A 23 7.207 -2.175 -3.028 1.00 0.00 N ATOM 398 CA ARG A 23 7.494 -1.051 -3.911 1.00 0.00 C ATOM 399 C ARG A 23 8.618 -0.189 -3.341 1.00 0.00 C ATOM 400 O ARG A 23 9.492 0.271 -4.075 1.00 0.00 O ATOM 401 CB ARG A 23 6.238 -0.196 -4.090 1.00 0.00 C ATOM 402 CG ARG A 23 6.462 0.813 -5.221 1.00 0.00 C ATOM 403 CD ARG A 23 5.282 1.793 -5.283 1.00 0.00 C ATOM 404 NE ARG A 23 4.892 2.048 -6.671 1.00 0.00 N ATOM 405 CZ ARG A 23 5.791 2.247 -7.634 1.00 0.00 C ATOM 406 NH1 ARG A 23 7.063 2.296 -7.349 1.00 0.00 N ATOM 407 NH2 ARG A 23 5.395 2.417 -8.865 1.00 0.00 N ATOM 0 H ARG A 23 6.258 -2.190 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 23 7.810 -1.446 -4.877 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.383 -0.831 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.006 0.327 -3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.391 1.358 -5.056 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.563 0.291 -6.172 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.435 1.385 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.556 2.731 -4.799 1.00 0.00 H new ATOM 0 HE ARG A 23 3.900 2.074 -6.908 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.374 2.182 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.746 2.449 -8.091 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.400 2.397 -9.088 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.080 2.570 -9.605 1.00 0.00 H new ATOM 421 N ILE A 24 8.588 0.025 -2.030 1.00 0.00 N ATOM 422 CA ILE A 24 9.609 0.836 -1.375 1.00 0.00 C ATOM 423 C ILE A 24 10.992 0.223 -1.575 1.00 0.00 C ATOM 424 O ILE A 24 11.917 0.894 -2.034 1.00 0.00 O ATOM 425 CB ILE A 24 9.306 0.950 0.122 1.00 0.00 C ATOM 426 CG1 ILE A 24 8.096 1.866 0.327 1.00 0.00 C ATOM 427 CG2 ILE A 24 10.515 1.540 0.853 1.00 0.00 C ATOM 428 CD1 ILE A 24 7.571 1.706 1.755 1.00 0.00 C ATOM 0 H ILE A 24 7.874 -0.348 -1.404 1.00 0.00 H new ATOM 0 HA ILE A 24 9.599 1.830 -1.822 1.00 0.00 H new ATOM 0 HB ILE A 24 9.091 -0.041 0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.377 2.903 0.146 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.313 1.618 -0.390 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.294 1.619 1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.379 0.892 0.709 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.734 2.530 0.454 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.710 2.358 1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.274 0.670 1.920 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.355 1.976 2.463 1.00 0.00 H new ATOM 440 N LYS A 25 11.129 -1.052 -1.228 1.00 0.00 N ATOM 441 CA LYS A 25 12.410 -1.735 -1.370 1.00 0.00 C ATOM 442 C LYS A 25 12.990 -1.485 -2.757 1.00 0.00 C ATOM 443 O LYS A 25 14.201 -1.333 -2.916 1.00 0.00 O ATOM 444 CB LYS A 25 12.226 -3.242 -1.146 1.00 0.00 C ATOM 445 CG LYS A 25 13.515 -3.848 -0.573 1.00 0.00 C ATOM 446 CD LYS A 25 13.509 -3.726 0.954 1.00 0.00 C ATOM 447 CE LYS A 25 14.894 -4.080 1.500 1.00 0.00 C ATOM 448 NZ LYS A 25 15.300 -5.422 0.997 1.00 0.00 N ATOM 0 H LYS A 25 10.377 -1.629 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 25 13.101 -1.344 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.396 -3.418 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.972 -3.730 -2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.596 -4.895 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.384 -3.335 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.239 -2.711 1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.758 -4.391 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 25 15.621 -3.329 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.878 -4.078 2.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.083 -5.788 1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.492 -6.074 1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.609 -5.343 0.007 1.00 0.00 H new ATOM 462 N ASP A 26 12.117 -1.431 -3.756 1.00 0.00 N ATOM 463 CA ASP A 26 12.553 -1.184 -5.123 1.00 0.00 C ATOM 464 C ASP A 26 12.931 0.283 -5.297 1.00 0.00 C ATOM 465 O ASP A 26 13.775 0.624 -6.126 1.00 0.00 O ATOM 466 CB ASP A 26 11.433 -1.546 -6.101 1.00 0.00 C ATOM 467 CG ASP A 26 12.009 -1.768 -7.497 1.00 0.00 C ATOM 468 OD1 ASP A 26 13.188 -1.516 -7.677 1.00 0.00 O ATOM 469 OD2 ASP A 26 11.259 -2.189 -8.364 1.00 0.00 O ATOM 0 H ASP A 26 11.110 -1.554 -3.646 1.00 0.00 H new ATOM 0 HA ASP A 26 13.426 -1.803 -5.330 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.921 -2.447 -5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.691 -0.748 -6.128 1.00 0.00 H new ATOM 474 N PHE A 27 12.292 1.145 -4.512 1.00 0.00 N ATOM 475 CA PHE A 27 12.560 2.577 -4.588 1.00 0.00 C ATOM 476 C PHE A 27 14.036 2.869 -4.332 1.00 0.00 C ATOM 477 O PHE A 27 14.691 3.530 -5.139 1.00 0.00 O ATOM 478 CB PHE A 27 11.700 3.326 -3.567 1.00 0.00 C ATOM 479 CG PHE A 27 11.626 4.788 -3.944 1.00 0.00 C ATOM 480 CD1 PHE A 27 10.964 5.173 -5.115 1.00 0.00 C ATOM 481 CD2 PHE A 27 12.216 5.758 -3.123 1.00 0.00 C ATOM 482 CE1 PHE A 27 10.892 6.526 -5.468 1.00 0.00 C ATOM 483 CE2 PHE A 27 12.144 7.111 -3.476 1.00 0.00 C ATOM 484 CZ PHE A 27 11.482 7.495 -4.648 1.00 0.00 C ATOM 0 H PHE A 27 11.590 0.880 -3.821 1.00 0.00 H new ATOM 0 HA PHE A 27 12.309 2.918 -5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 27 10.699 2.897 -3.535 1.00 0.00 H new ATOM 0 HB3 PHE A 27 12.125 3.218 -2.569 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.508 4.426 -5.747 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.726 5.462 -2.218 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.381 6.822 -6.373 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.599 7.859 -2.844 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.426 8.539 -4.920 1.00 0.00 H new ATOM 494 N LEU A 28 14.562 2.378 -3.211 1.00 0.00 N ATOM 495 CA LEU A 28 15.964 2.607 -2.887 1.00 0.00 C ATOM 496 C LEU A 28 16.852 2.243 -4.073 1.00 0.00 C ATOM 497 O LEU A 28 17.850 2.912 -4.340 1.00 0.00 O ATOM 498 CB LEU A 28 16.378 1.776 -1.668 1.00 0.00 C ATOM 499 CG LEU A 28 15.456 2.065 -0.472 1.00 0.00 C ATOM 500 CD1 LEU A 28 15.293 3.577 -0.280 1.00 0.00 C ATOM 501 CD2 LEU A 28 14.078 1.426 -0.687 1.00 0.00 C ATOM 0 H LEU A 28 14.047 1.828 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 28 16.088 3.665 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 28 16.339 0.715 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 28 17.410 2.003 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 28 15.912 1.635 0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.638 3.767 0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 28 16.268 4.027 -0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.857 4.013 -1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 28 13.439 1.641 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.624 1.835 -1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.190 0.347 -0.794 1.00 0.00 H new ATOM 513 N ARG A 29 16.483 1.181 -4.780 1.00 0.00 N ATOM 514 CA ARG A 29 17.257 0.742 -5.935 1.00 0.00 C ATOM 515 C ARG A 29 17.011 1.664 -7.126 1.00 0.00 C ATOM 516 O ARG A 29 17.878 1.828 -7.984 1.00 0.00 O ATOM 517 CB ARG A 29 16.871 -0.693 -6.306 1.00 0.00 C ATOM 518 CG ARG A 29 17.881 -1.263 -7.312 1.00 0.00 C ATOM 519 CD ARG A 29 19.082 -1.862 -6.569 1.00 0.00 C ATOM 520 NE ARG A 29 18.834 -3.263 -6.253 1.00 0.00 N ATOM 521 CZ ARG A 29 19.826 -4.074 -5.899 1.00 0.00 C ATOM 522 NH1 ARG A 29 21.047 -3.619 -5.830 1.00 0.00 N ATOM 523 NH2 ARG A 29 19.579 -5.325 -5.621 1.00 0.00 N ATOM 0 H ARG A 29 15.661 0.613 -4.577 1.00 0.00 H new ATOM 0 HA ARG A 29 18.315 0.778 -5.677 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.846 -1.315 -5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.869 -0.710 -6.734 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.404 -2.028 -7.925 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.217 -0.476 -7.988 1.00 0.00 H new ATOM 0 HD2 ARG A 29 19.979 -1.774 -7.182 1.00 0.00 H new ATOM 0 HD3 ARG A 29 19.267 -1.303 -5.652 1.00 0.00 H new ATOM 0 HE ARG A 29 17.883 -3.628 -6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 29 21.240 -2.641 -6.048 1.00 0.00 H new ATOM 0 HH12 ARG A 29 21.808 -4.241 -5.558 1.00 0.00 H new ATOM 0 HH21 ARG A 29 18.625 -5.681 -5.675 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.340 -5.947 -5.349 1.00 0.00 H new ATOM 537 N ASN A 30 15.824 2.261 -7.172 1.00 0.00 N ATOM 538 CA ASN A 30 15.474 3.163 -8.266 1.00 0.00 C ATOM 539 C ASN A 30 15.652 4.622 -7.852 1.00 0.00 C ATOM 540 O ASN A 30 15.353 5.533 -8.624 1.00 0.00 O ATOM 541 CB ASN A 30 14.022 2.927 -8.689 1.00 0.00 C ATOM 542 CG ASN A 30 13.900 1.587 -9.407 1.00 0.00 C ATOM 543 OD1 ASN A 30 13.450 1.533 -10.551 1.00 0.00 O ATOM 544 ND2 ASN A 30 14.276 0.495 -8.798 1.00 0.00 N ATOM 0 H ASN A 30 15.093 2.139 -6.471 1.00 0.00 H new ATOM 0 HA ASN A 30 16.141 2.956 -9.103 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.373 2.940 -7.814 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.690 3.732 -9.345 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.197 -0.405 -9.271 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.649 0.542 -7.850 1.00 0.00 H new ATOM 551 N LEU A 31 16.139 4.840 -6.633 1.00 0.00 N ATOM 552 CA LEU A 31 16.349 6.199 -6.144 1.00 0.00 C ATOM 553 C LEU A 31 17.468 6.877 -6.930 1.00 0.00 C ATOM 554 O LEU A 31 17.673 8.086 -6.819 1.00 0.00 O ATOM 555 CB LEU A 31 16.703 6.177 -4.647 1.00 0.00 C ATOM 556 CG LEU A 31 15.495 6.616 -3.803 1.00 0.00 C ATOM 557 CD1 LEU A 31 15.851 6.537 -2.310 1.00 0.00 C ATOM 558 CD2 LEU A 31 15.103 8.061 -4.162 1.00 0.00 C ATOM 0 H LEU A 31 16.392 4.104 -5.974 1.00 0.00 H new ATOM 0 HA LEU A 31 15.427 6.763 -6.283 1.00 0.00 H new ATOM 0 HB2 LEU A 31 17.013 5.174 -4.355 1.00 0.00 H new ATOM 0 HB3 LEU A 31 17.547 6.840 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 31 14.655 5.953 -4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.993 6.849 -1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 31 16.118 5.512 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 31 16.695 7.194 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 31 14.247 8.366 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 31 15.943 8.726 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 31 14.842 8.115 -5.219 1.00 0.00 H new ATOM 570 N VAL A 32 18.192 6.090 -7.722 1.00 0.00 N ATOM 571 CA VAL A 32 19.291 6.625 -8.521 1.00 0.00 C ATOM 572 C VAL A 32 18.841 6.855 -9.969 1.00 0.00 C ATOM 573 O VAL A 32 18.615 5.899 -10.709 1.00 0.00 O ATOM 574 CB VAL A 32 20.470 5.645 -8.504 1.00 0.00 C ATOM 575 CG1 VAL A 32 21.276 5.835 -7.216 1.00 0.00 C ATOM 576 CG2 VAL A 32 19.944 4.209 -8.564 1.00 0.00 C ATOM 0 H VAL A 32 18.039 5.087 -7.827 1.00 0.00 H new ATOM 0 HA VAL A 32 19.600 7.578 -8.091 1.00 0.00 H new ATOM 0 HB VAL A 32 21.109 5.836 -9.366 1.00 0.00 H new ATOM 0 HG11 VAL A 32 22.114 5.138 -7.205 1.00 0.00 H new ATOM 0 HG12 VAL A 32 21.653 6.857 -7.170 1.00 0.00 H new ATOM 0 HG13 VAL A 32 20.635 5.646 -6.355 1.00 0.00 H new ATOM 0 HG21 VAL A 32 20.783 3.513 -8.552 1.00 0.00 H new ATOM 0 HG22 VAL A 32 19.303 4.020 -7.703 1.00 0.00 H new ATOM 0 HG23 VAL A 32 19.370 4.070 -9.480 1.00 0.00 H new ATOM 586 N PRO A 33 18.708 8.092 -10.387 1.00 0.00 N ATOM 587 CA PRO A 33 18.279 8.424 -11.774 1.00 0.00 C ATOM 588 C PRO A 33 19.438 8.346 -12.767 1.00 0.00 C ATOM 589 O PRO A 33 19.245 8.010 -13.936 1.00 0.00 O ATOM 590 CB PRO A 33 17.761 9.856 -11.643 1.00 0.00 C ATOM 591 CG PRO A 33 18.568 10.459 -10.539 1.00 0.00 C ATOM 592 CD PRO A 33 18.950 9.311 -9.593 1.00 0.00 C ATOM 0 HA PRO A 33 17.535 7.727 -12.160 1.00 0.00 H new ATOM 0 HB2 PRO A 33 17.890 10.409 -12.573 1.00 0.00 H new ATOM 0 HB3 PRO A 33 16.697 9.871 -11.408 1.00 0.00 H new ATOM 0 HG2 PRO A 33 19.459 10.948 -10.933 1.00 0.00 H new ATOM 0 HG3 PRO A 33 17.994 11.220 -10.011 1.00 0.00 H new ATOM 0 HD2 PRO A 33 19.992 9.382 -9.281 1.00 0.00 H new ATOM 0 HD3 PRO A 33 18.344 9.323 -8.687 1.00 0.00 H new ATOM 600 N ARG A 34 20.638 8.659 -12.291 1.00 0.00 N ATOM 601 CA ARG A 34 21.821 8.623 -13.142 1.00 0.00 C ATOM 602 C ARG A 34 21.890 7.309 -13.914 1.00 0.00 C ATOM 603 O ARG A 34 22.685 7.163 -14.841 1.00 0.00 O ATOM 604 CB ARG A 34 23.083 8.782 -12.290 1.00 0.00 C ATOM 605 CG ARG A 34 23.005 10.088 -11.497 1.00 0.00 C ATOM 606 CD ARG A 34 24.060 10.079 -10.389 1.00 0.00 C ATOM 607 NE ARG A 34 25.392 9.918 -10.960 1.00 0.00 N ATOM 608 CZ ARG A 34 26.482 10.186 -10.247 1.00 0.00 C ATOM 609 NH1 ARG A 34 26.369 10.599 -9.013 1.00 0.00 N ATOM 610 NH2 ARG A 34 27.663 10.036 -10.780 1.00 0.00 N ATOM 0 H ARG A 34 20.817 8.939 -11.327 1.00 0.00 H new ATOM 0 HA ARG A 34 21.756 9.446 -13.854 1.00 0.00 H new ATOM 0 HB2 ARG A 34 23.183 7.937 -11.609 1.00 0.00 H new ATOM 0 HB3 ARG A 34 23.967 8.784 -12.928 1.00 0.00 H new ATOM 0 HG2 ARG A 34 23.166 10.938 -12.160 1.00 0.00 H new ATOM 0 HG3 ARG A 34 22.011 10.205 -11.066 1.00 0.00 H new ATOM 0 HD2 ARG A 34 24.010 11.009 -9.822 1.00 0.00 H new ATOM 0 HD3 ARG A 34 23.856 9.268 -9.690 1.00 0.00 H new ATOM 0 HE ARG A 34 25.489 9.594 -11.922 1.00 0.00 H new ATOM 0 HH11 ARG A 34 25.445 10.716 -8.597 1.00 0.00 H new ATOM 0 HH12 ARG A 34 27.205 10.805 -8.466 1.00 0.00 H new ATOM 0 HH21 ARG A 34 27.750 9.713 -11.744 1.00 0.00 H new ATOM 0 HH22 ARG A 34 28.499 10.242 -10.233 1.00 0.00 H new ATOM 624 N THR A 35 21.052 6.354 -13.523 1.00 0.00 N ATOM 625 CA THR A 35 21.027 5.054 -14.184 1.00 0.00 C ATOM 626 C THR A 35 20.302 5.148 -15.524 1.00 0.00 C ATOM 627 O THR A 35 20.293 6.198 -16.165 1.00 0.00 O ATOM 628 CB THR A 35 20.331 4.024 -13.286 1.00 0.00 C ATOM 629 OG1 THR A 35 20.545 4.368 -11.924 1.00 0.00 O ATOM 630 CG2 THR A 35 20.900 2.626 -13.553 1.00 0.00 C ATOM 0 H THR A 35 20.386 6.454 -12.757 1.00 0.00 H new ATOM 0 HA THR A 35 22.054 4.737 -14.365 1.00 0.00 H new ATOM 0 HB THR A 35 19.263 4.022 -13.504 1.00 0.00 H new ATOM 0 HG1 THR A 35 19.737 4.787 -11.562 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.400 1.901 -12.911 1.00 0.00 H new ATOM 0 HG22 THR A 35 20.736 2.360 -14.597 1.00 0.00 H new ATOM 0 HG23 THR A 35 21.969 2.622 -13.341 1.00 0.00 H new ATOM 638 N GLU A 36 19.699 4.040 -15.939 1.00 0.00 N ATOM 639 CA GLU A 36 18.975 4.001 -17.203 1.00 0.00 C ATOM 640 C GLU A 36 17.790 4.962 -17.176 1.00 0.00 C ATOM 641 O GLU A 36 17.162 5.160 -16.136 1.00 0.00 O ATOM 642 CB GLU A 36 18.476 2.580 -17.473 1.00 0.00 C ATOM 643 CG GLU A 36 19.674 1.655 -17.696 1.00 0.00 C ATOM 644 CD GLU A 36 19.254 0.200 -17.508 1.00 0.00 C ATOM 645 OE1 GLU A 36 19.061 -0.197 -16.370 1.00 0.00 O ATOM 646 OE2 GLU A 36 19.131 -0.494 -18.503 1.00 0.00 O ATOM 0 H GLU A 36 19.697 3.161 -15.421 1.00 0.00 H new ATOM 0 HA GLU A 36 19.655 4.306 -17.998 1.00 0.00 H new ATOM 0 HB2 GLU A 36 17.881 2.226 -16.632 1.00 0.00 H new ATOM 0 HB3 GLU A 36 17.827 2.571 -18.349 1.00 0.00 H new ATOM 0 HG2 GLU A 36 20.073 1.800 -18.700 1.00 0.00 H new ATOM 0 HG3 GLU A 36 20.472 1.905 -16.996 1.00 0.00 H new ATOM 653 N SER A 37 17.490 5.556 -18.327 1.00 0.00 N ATOM 654 CA SER A 37 16.378 6.496 -18.426 1.00 0.00 C ATOM 655 C SER A 37 15.057 5.748 -18.568 1.00 0.00 C ATOM 656 O SER A 37 14.933 4.975 -19.504 1.00 0.00 O ATOM 657 CB SER A 37 16.578 7.416 -19.631 1.00 0.00 C ATOM 658 OG SER A 37 15.479 8.312 -19.725 1.00 0.00 O ATOM 659 OXT SER A 37 14.187 5.957 -17.738 1.00 0.00 O ATOM 0 H SER A 37 17.997 5.405 -19.199 1.00 0.00 H new ATOM 0 HA SER A 37 16.348 7.093 -17.515 1.00 0.00 H new ATOM 0 HB2 SER A 37 17.509 7.974 -19.527 1.00 0.00 H new ATOM 0 HB3 SER A 37 16.660 6.826 -20.544 1.00 0.00 H new ATOM 0 HG SER A 37 15.605 8.904 -20.496 1.00 0.00 H new TER 665 SER A 37