USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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 8 ASN : amide:sc= -0.637 K(o=-0.64,f=-1.3) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -2.86 K(o=-2.9,f=-0.15) USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0832) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0831) USER MOD Single : A 16 HIS : no HD1:sc= 0.425 K(o=0.42,f=-2.3!) USER MOD Single : A 17 THR OG1 : rot 69:sc= 1.1 USER MOD Single : A 19 SER OG : rot 88:sc= 0.913 USER MOD Single : A 21 THR OG1 : rot 78:sc= 1.12 USER MOD Single : A 23 HIS : no HE2:sc= -9.08! C(o=-9.1!,f=-7.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -13:sc= 0.695 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -28.782 -8.477 0.114 1.00 0.00 N ATOM 2 CA ARG A 1 -29.542 -7.221 0.347 1.00 0.00 C ATOM 3 C ARG A 1 -29.145 -6.137 -0.653 1.00 0.00 C ATOM 4 O ARG A 1 -29.978 -5.663 -1.418 1.00 0.00 O ATOM 5 CB ARG A 1 -29.285 -6.751 1.784 1.00 0.00 C ATOM 6 CG ARG A 1 -29.908 -5.400 2.116 1.00 0.00 C ATOM 7 CD ARG A 1 -31.411 -5.389 1.878 1.00 0.00 C ATOM 8 NE ARG A 1 -32.001 -4.096 2.216 1.00 0.00 N ATOM 9 CZ ARG A 1 -33.278 -3.785 2.018 1.00 0.00 C ATOM 10 NH1 ARG A 1 -34.104 -4.662 1.465 1.00 0.00 N ATOM 11 NH2 ARG A 1 -33.728 -2.592 2.370 1.00 0.00 N ATOM 0 H1 ARG A 1 -29.074 -9.194 0.809 1.00 0.00 H new ATOM 0 H2 ARG A 1 -28.975 -8.827 -0.846 1.00 0.00 H new ATOM 0 H3 ARG A 1 -27.764 -8.291 0.216 1.00 0.00 H new ATOM 0 HA ARG A 1 -30.605 -7.415 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -29.675 -7.499 2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -28.209 -6.694 1.950 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -29.705 -5.154 3.158 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -29.439 -4.626 1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -31.616 -5.621 0.833 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -31.880 -6.171 2.476 1.00 0.00 H new ATOM 0 HE ARG A 1 -31.395 -3.388 2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -33.761 -5.582 1.189 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -35.083 -4.417 1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -33.095 -1.913 2.793 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -34.708 -2.351 2.219 1.00 0.00 H new ATOM 27 N GLY A 2 -27.870 -5.750 -0.649 1.00 0.00 N ATOM 28 CA GLY A 2 -27.413 -4.727 -1.573 1.00 0.00 C ATOM 29 C GLY A 2 -26.309 -3.861 -0.997 1.00 0.00 C ATOM 30 O GLY A 2 -25.432 -3.401 -1.723 1.00 0.00 O ATOM 0 H GLY A 2 -27.152 -6.123 -0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -27.055 -5.203 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -28.256 -4.094 -1.852 1.00 0.00 H new ATOM 34 N PHE A 3 -26.364 -3.622 0.310 1.00 0.00 N ATOM 35 CA PHE A 3 -25.371 -2.778 0.978 1.00 0.00 C ATOM 36 C PHE A 3 -23.956 -3.355 0.875 1.00 0.00 C ATOM 37 O PHE A 3 -22.978 -2.615 0.912 1.00 0.00 O ATOM 38 CB PHE A 3 -25.754 -2.556 2.447 1.00 0.00 C ATOM 39 CG PHE A 3 -25.616 -3.771 3.323 1.00 0.00 C ATOM 40 CD1 PHE A 3 -26.667 -4.664 3.466 1.00 0.00 C ATOM 41 CD2 PHE A 3 -24.441 -4.009 4.021 1.00 0.00 C ATOM 42 CE1 PHE A 3 -26.548 -5.771 4.284 1.00 0.00 C ATOM 43 CE2 PHE A 3 -24.317 -5.116 4.840 1.00 0.00 C ATOM 44 CZ PHE A 3 -25.372 -5.997 4.973 1.00 0.00 C ATOM 0 H PHE A 3 -27.082 -3.998 0.929 1.00 0.00 H new ATOM 0 HA PHE A 3 -25.366 -1.818 0.462 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -25.132 -1.759 2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -26.786 -2.209 2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -27.590 -4.492 2.932 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -23.614 -3.322 3.924 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -27.374 -6.459 4.385 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -23.396 -5.292 5.375 1.00 0.00 H new ATOM 0 HZ PHE A 3 -25.278 -6.861 5.614 1.00 0.00 H new ATOM 54 N ARG A 4 -23.844 -4.672 0.757 1.00 0.00 N ATOM 55 CA ARG A 4 -22.531 -5.316 0.659 1.00 0.00 C ATOM 56 C ARG A 4 -21.846 -5.016 -0.675 1.00 0.00 C ATOM 57 O ARG A 4 -20.651 -5.246 -0.830 1.00 0.00 O ATOM 58 CB ARG A 4 -22.652 -6.825 0.877 1.00 0.00 C ATOM 59 CG ARG A 4 -23.033 -7.182 2.305 1.00 0.00 C ATOM 60 CD ARG A 4 -23.024 -8.682 2.547 1.00 0.00 C ATOM 61 NE ARG A 4 -23.354 -9.002 3.937 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.573 -8.704 4.977 1.00 0.00 C ATOM 63 NH1 ARG A 4 -21.360 -8.208 4.779 1.00 0.00 N ATOM 64 NH2 ARG A 4 -22.996 -8.929 6.215 1.00 0.00 N ATOM 0 H ARG A 4 -24.636 -5.314 0.727 1.00 0.00 H new ATOM 0 HA ARG A 4 -21.904 -4.899 1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -23.400 -7.228 0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.704 -7.301 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -22.339 -6.701 2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -24.025 -6.787 2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.740 -9.164 1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.041 -9.085 2.303 1.00 0.00 H new ATOM 0 HE ARG A 4 -24.235 -9.482 4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -21.021 -8.053 3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.765 -7.981 5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -23.920 -9.331 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.397 -8.700 7.008 1.00 0.00 H new ATOM 78 N LYS A 5 -22.605 -4.500 -1.630 1.00 0.00 N ATOM 79 CA LYS A 5 -22.064 -4.165 -2.943 1.00 0.00 C ATOM 80 C LYS A 5 -21.013 -3.054 -2.845 1.00 0.00 C ATOM 81 O LYS A 5 -19.839 -3.271 -3.149 1.00 0.00 O ATOM 82 CB LYS A 5 -23.208 -3.743 -3.866 1.00 0.00 C ATOM 83 CG LYS A 5 -22.775 -2.981 -5.108 1.00 0.00 C ATOM 84 CD LYS A 5 -23.983 -2.388 -5.815 1.00 0.00 C ATOM 85 CE LYS A 5 -23.584 -1.314 -6.812 1.00 0.00 C ATOM 86 NZ LYS A 5 -24.774 -0.675 -7.441 1.00 0.00 N ATOM 0 H LYS A 5 -23.600 -4.303 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.570 -5.045 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -23.755 -4.634 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.903 -3.123 -3.300 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -22.082 -2.187 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -22.242 -3.649 -5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.526 -3.179 -6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.664 -1.964 -5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.987 -0.554 -6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -22.955 -1.752 -7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -24.462 0.053 -8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.331 -1.396 -7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -25.362 -0.235 -6.704 1.00 0.00 H new ATOM 100 N HIS A 6 -21.434 -1.859 -2.424 1.00 0.00 N ATOM 101 CA HIS A 6 -20.502 -0.737 -2.309 1.00 0.00 C ATOM 102 C HIS A 6 -19.549 -0.922 -1.130 1.00 0.00 C ATOM 103 O HIS A 6 -18.430 -0.415 -1.149 1.00 0.00 O ATOM 104 CB HIS A 6 -21.229 0.625 -2.236 1.00 0.00 C ATOM 105 CG HIS A 6 -22.079 0.872 -1.017 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.718 2.075 -0.796 1.00 0.00 N ATOM 107 CD2 HIS A 6 -22.405 0.086 0.034 1.00 0.00 C ATOM 108 CE1 HIS A 6 -23.396 2.013 0.335 1.00 0.00 C ATOM 109 NE2 HIS A 6 -23.224 0.817 0.860 1.00 0.00 N ATOM 0 H HIS A 6 -22.396 -1.646 -2.162 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.906 -0.729 -3.222 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.480 1.415 -2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.862 0.721 -3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.081 -0.931 0.195 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.991 2.808 0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.632 0.488 1.735 1.00 0.00 H new ATOM 118 N PHE A 7 -19.982 -1.670 -0.119 1.00 0.00 N ATOM 119 CA PHE A 7 -19.145 -1.927 1.047 1.00 0.00 C ATOM 120 C PHE A 7 -17.962 -2.800 0.651 1.00 0.00 C ATOM 121 O PHE A 7 -16.828 -2.563 1.067 1.00 0.00 O ATOM 122 CB PHE A 7 -19.955 -2.608 2.154 1.00 0.00 C ATOM 123 CG PHE A 7 -19.160 -2.874 3.403 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.483 -1.847 4.041 1.00 0.00 C ATOM 125 CD2 PHE A 7 -19.083 -4.152 3.934 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.747 -2.088 5.186 1.00 0.00 C ATOM 127 CE2 PHE A 7 -18.349 -4.400 5.078 1.00 0.00 C ATOM 128 CZ PHE A 7 -17.680 -3.367 5.704 1.00 0.00 C ATOM 0 H PHE A 7 -20.903 -2.107 -0.084 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.776 -0.975 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.811 -1.982 2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -20.350 -3.551 1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.531 -0.846 3.639 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -19.603 -4.964 3.448 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -17.225 -1.278 5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -18.299 -5.400 5.482 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.105 -3.559 6.598 1.00 0.00 H new ATOM 138 N ASN A 8 -18.241 -3.806 -0.168 1.00 0.00 N ATOM 139 CA ASN A 8 -17.216 -4.725 -0.641 1.00 0.00 C ATOM 140 C ASN A 8 -16.118 -3.966 -1.375 1.00 0.00 C ATOM 141 O ASN A 8 -14.946 -4.307 -1.266 1.00 0.00 O ATOM 142 CB ASN A 8 -17.831 -5.785 -1.557 1.00 0.00 C ATOM 143 CG ASN A 8 -16.810 -6.787 -2.066 1.00 0.00 C ATOM 144 OD1 ASN A 8 -16.215 -7.538 -1.294 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.595 -6.799 -3.374 1.00 0.00 N ATOM 0 H ASN A 8 -19.177 -4.006 -0.520 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.776 -5.224 0.222 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.615 -6.315 -1.016 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.306 -5.294 -2.406 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.916 -7.447 -3.773 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.109 -6.160 -3.981 1.00 0.00 H new ATOM 152 N LYS A 9 -16.505 -2.926 -2.113 1.00 0.00 N ATOM 153 CA LYS A 9 -15.544 -2.113 -2.851 1.00 0.00 C ATOM 154 C LYS A 9 -14.578 -1.443 -1.881 1.00 0.00 C ATOM 155 O LYS A 9 -13.382 -1.326 -2.156 1.00 0.00 O ATOM 156 CB LYS A 9 -16.266 -1.068 -3.710 1.00 0.00 C ATOM 157 CG LYS A 9 -15.330 -0.147 -4.487 1.00 0.00 C ATOM 158 CD LYS A 9 -14.320 -0.923 -5.328 1.00 0.00 C ATOM 159 CE LYS A 9 -14.993 -1.802 -6.375 1.00 0.00 C ATOM 160 NZ LYS A 9 -15.784 -1.006 -7.354 1.00 0.00 N ATOM 0 H LYS A 9 -17.475 -2.629 -2.214 1.00 0.00 H new ATOM 0 HA LYS A 9 -14.975 -2.760 -3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -16.920 -1.582 -4.414 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.903 -0.462 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.918 0.501 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.798 0.499 -3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.648 -0.222 -5.823 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.708 -1.544 -4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.234 -2.377 -6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.647 -2.519 -5.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.111 -1.626 -8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.606 -0.585 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.188 -0.250 -7.749 1.00 0.00 H new ATOM 174 N LEU A 10 -15.103 -1.033 -0.729 1.00 0.00 N ATOM 175 CA LEU A 10 -14.286 -0.410 0.303 1.00 0.00 C ATOM 176 C LEU A 10 -13.323 -1.447 0.835 1.00 0.00 C ATOM 177 O LEU A 10 -12.174 -1.154 1.124 1.00 0.00 O ATOM 178 CB LEU A 10 -15.151 0.104 1.455 1.00 0.00 C ATOM 179 CG LEU A 10 -16.436 0.819 1.044 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.230 1.235 2.274 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.127 2.025 0.169 1.00 0.00 C ATOM 0 H LEU A 10 -16.090 -1.122 -0.489 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.753 0.437 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.414 -0.739 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.553 0.787 2.059 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.043 0.126 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.143 1.743 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.488 0.351 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.629 1.909 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.057 2.519 -0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.498 2.723 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.604 1.698 -0.730 1.00 0.00 H new ATOM 193 N VAL A 11 -13.833 -2.668 0.951 1.00 0.00 N ATOM 194 CA VAL A 11 -13.072 -3.803 1.439 1.00 0.00 C ATOM 195 C VAL A 11 -11.951 -4.170 0.471 1.00 0.00 C ATOM 196 O VAL A 11 -10.853 -4.534 0.892 1.00 0.00 O ATOM 197 CB VAL A 11 -14.001 -5.010 1.666 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.212 -6.247 2.071 1.00 0.00 C ATOM 199 CG2 VAL A 11 -15.053 -4.668 2.717 1.00 0.00 C ATOM 0 H VAL A 11 -14.796 -2.896 0.705 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.618 -3.523 2.390 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.504 -5.237 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.897 -7.081 2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.502 -6.500 1.284 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.672 -6.047 2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.706 -5.527 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.560 -4.413 3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.645 -3.819 2.376 1.00 0.00 H new ATOM 209 N LYS A 12 -12.217 -4.048 -0.830 1.00 0.00 N ATOM 210 CA LYS A 12 -11.206 -4.345 -1.837 1.00 0.00 C ATOM 211 C LYS A 12 -9.994 -3.472 -1.568 1.00 0.00 C ATOM 212 O LYS A 12 -8.848 -3.919 -1.629 1.00 0.00 O ATOM 213 CB LYS A 12 -11.728 -4.070 -3.254 1.00 0.00 C ATOM 214 CG LYS A 12 -12.984 -4.839 -3.649 1.00 0.00 C ATOM 215 CD LYS A 12 -12.790 -6.351 -3.604 1.00 0.00 C ATOM 216 CE LYS A 12 -13.154 -6.932 -2.245 1.00 0.00 C ATOM 217 NZ LYS A 12 -13.130 -8.420 -2.252 1.00 0.00 N ATOM 0 H LYS A 12 -13.117 -3.748 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.947 -5.402 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.931 -3.003 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.938 -4.307 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.799 -4.562 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.283 -4.545 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.403 -6.818 -4.374 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.752 -6.590 -3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.457 -6.561 -1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.147 -6.586 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.384 -8.776 -1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.814 -8.775 -2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.176 -8.751 -2.502 1.00 0.00 H new ATOM 231 N LYS A 13 -10.276 -2.218 -1.252 1.00 0.00 N ATOM 232 CA LYS A 13 -9.247 -1.251 -0.948 1.00 0.00 C ATOM 233 C LYS A 13 -8.764 -1.398 0.483 1.00 0.00 C ATOM 234 O LYS A 13 -7.628 -1.106 0.763 1.00 0.00 O ATOM 235 CB LYS A 13 -9.766 0.173 -1.160 1.00 0.00 C ATOM 236 CG LYS A 13 -10.133 0.482 -2.600 1.00 0.00 C ATOM 237 CD LYS A 13 -8.969 0.212 -3.540 1.00 0.00 C ATOM 238 CE LYS A 13 -9.331 0.530 -4.980 1.00 0.00 C ATOM 239 NZ LYS A 13 -8.255 0.122 -5.925 1.00 0.00 N ATOM 0 H LYS A 13 -11.225 -1.848 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.413 -1.438 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.642 0.328 -0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.006 0.880 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.990 -0.123 -2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.436 1.526 -2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.110 0.812 -3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.671 -0.834 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.258 0.020 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.516 1.599 -5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.540 0.356 -6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.377 0.628 -5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.095 -0.903 -5.848 1.00 0.00 H new ATOM 253 N VAL A 14 -9.641 -1.825 1.383 1.00 0.00 N ATOM 254 CA VAL A 14 -9.289 -1.961 2.794 1.00 0.00 C ATOM 255 C VAL A 14 -8.096 -2.895 2.977 1.00 0.00 C ATOM 256 O VAL A 14 -7.166 -2.588 3.724 1.00 0.00 O ATOM 257 CB VAL A 14 -10.500 -2.426 3.647 1.00 0.00 C ATOM 258 CG1 VAL A 14 -10.451 -3.917 3.961 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.595 -1.605 4.925 1.00 0.00 C ATOM 0 H VAL A 14 -10.603 -2.084 1.162 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.000 -0.973 3.152 1.00 0.00 H new ATOM 0 HB VAL A 14 -11.398 -2.259 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -11.320 -4.192 4.559 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -10.457 -4.485 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.541 -4.142 4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.449 -1.943 5.512 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.682 -1.731 5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.722 -0.552 4.673 1.00 0.00 H new ATOM 269 N LYS A 15 -8.103 -4.017 2.269 1.00 0.00 N ATOM 270 CA LYS A 15 -6.996 -4.960 2.345 1.00 0.00 C ATOM 271 C LYS A 15 -5.746 -4.341 1.739 1.00 0.00 C ATOM 272 O LYS A 15 -4.636 -4.539 2.233 1.00 0.00 O ATOM 273 CB LYS A 15 -7.343 -6.266 1.627 1.00 0.00 C ATOM 274 CG LYS A 15 -8.045 -7.278 2.517 1.00 0.00 C ATOM 275 CD LYS A 15 -8.609 -8.435 1.708 1.00 0.00 C ATOM 276 CE LYS A 15 -8.936 -9.633 2.588 1.00 0.00 C ATOM 277 NZ LYS A 15 -9.841 -9.280 3.719 1.00 0.00 N ATOM 0 H LYS A 15 -8.857 -4.295 1.640 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.808 -5.189 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.980 -6.043 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.428 -6.711 1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.344 -7.659 3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.851 -6.787 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.510 -8.110 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.889 -8.730 0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.403 -10.409 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.011 -10.052 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.101 -10.143 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.354 -8.623 4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.700 -8.827 3.348 1.00 0.00 H new ATOM 291 N HIS A 16 -5.939 -3.588 0.664 1.00 0.00 N ATOM 292 CA HIS A 16 -4.832 -2.937 -0.014 1.00 0.00 C ATOM 293 C HIS A 16 -4.221 -1.829 0.829 1.00 0.00 C ATOM 294 O HIS A 16 -3.027 -1.676 0.846 1.00 0.00 O ATOM 295 CB HIS A 16 -5.274 -2.336 -1.347 1.00 0.00 C ATOM 296 CG HIS A 16 -4.153 -1.660 -2.079 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.105 -2.353 -2.651 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.905 -0.348 -2.312 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.264 -1.496 -3.201 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.728 -0.278 -3.011 1.00 0.00 N ATOM 0 H HIS A 16 -6.853 -3.415 0.245 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.085 -3.712 -0.185 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.690 -3.124 -1.976 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.072 -1.616 -1.169 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.519 0.485 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.351 -1.751 -3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.282 0.581 -3.333 1.00 0.00 H new ATOM 309 N THR A 17 -5.047 -1.049 1.498 1.00 0.00 N ATOM 310 CA THR A 17 -4.577 0.063 2.311 1.00 0.00 C ATOM 311 C THR A 17 -3.708 -0.433 3.449 1.00 0.00 C ATOM 312 O THR A 17 -2.567 -0.005 3.605 1.00 0.00 O ATOM 313 CB THR A 17 -5.759 0.874 2.892 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.690 1.209 1.854 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.270 2.152 3.558 1.00 0.00 C ATOM 0 H THR A 17 -6.060 -1.165 1.496 1.00 0.00 H new ATOM 0 HA THR A 17 -3.989 0.712 1.661 1.00 0.00 H new ATOM 0 HB THR A 17 -6.252 0.253 3.640 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.143 0.396 1.546 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.121 2.703 3.958 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.587 1.901 4.369 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.751 2.769 2.824 1.00 0.00 H new ATOM 323 N ILE A 18 -4.254 -1.346 4.239 1.00 0.00 N ATOM 324 CA ILE A 18 -3.536 -1.908 5.372 1.00 0.00 C ATOM 325 C ILE A 18 -2.211 -2.528 4.936 1.00 0.00 C ATOM 326 O ILE A 18 -1.177 -2.326 5.572 1.00 0.00 O ATOM 327 CB ILE A 18 -4.389 -2.975 6.093 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.705 -2.357 6.581 1.00 0.00 C ATOM 329 CG2 ILE A 18 -3.617 -3.581 7.260 1.00 0.00 C ATOM 330 CD1 ILE A 18 -6.638 -3.349 7.241 1.00 0.00 C ATOM 0 H ILE A 18 -5.197 -1.714 4.115 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.331 -1.089 6.061 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.619 -3.773 5.386 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.480 -1.558 7.288 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.217 -1.899 5.734 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.235 -4.330 7.755 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.706 -4.050 6.889 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.358 -2.797 7.971 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.547 -2.838 7.559 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.894 -4.136 6.531 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.146 -3.789 8.109 1.00 0.00 H new ATOM 342 N SER A 19 -2.250 -3.291 3.854 1.00 0.00 N ATOM 343 CA SER A 19 -1.056 -3.950 3.347 1.00 0.00 C ATOM 344 C SER A 19 -0.097 -2.972 2.687 1.00 0.00 C ATOM 345 O SER A 19 1.084 -3.062 2.884 1.00 0.00 O ATOM 346 CB SER A 19 -1.433 -5.035 2.342 1.00 0.00 C ATOM 347 OG SER A 19 -2.324 -5.971 2.918 1.00 0.00 O ATOM 0 H SER A 19 -3.095 -3.469 3.311 1.00 0.00 H new ATOM 0 HA SER A 19 -0.552 -4.394 4.205 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.894 -4.580 1.466 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.534 -5.547 1.999 1.00 0.00 H new ATOM 0 HG SER A 19 -3.246 -5.663 2.795 1.00 0.00 H new ATOM 353 N GLU A 20 -0.620 -2.070 1.883 1.00 0.00 N ATOM 354 CA GLU A 20 0.195 -1.096 1.151 1.00 0.00 C ATOM 355 C GLU A 20 1.054 -0.255 2.081 1.00 0.00 C ATOM 356 O GLU A 20 2.236 -0.039 1.817 1.00 0.00 O ATOM 357 CB GLU A 20 -0.680 -0.181 0.285 1.00 0.00 C ATOM 358 CG GLU A 20 0.120 0.801 -0.564 1.00 0.00 C ATOM 359 CD GLU A 20 -0.759 1.686 -1.429 1.00 0.00 C ATOM 360 OE1 GLU A 20 -1.544 2.473 -0.865 1.00 0.00 O ATOM 361 OE2 GLU A 20 -0.680 1.576 -2.672 1.00 0.00 O ATOM 0 H GLU A 20 -1.622 -1.983 1.712 1.00 0.00 H new ATOM 0 HA GLU A 20 0.859 -1.670 0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.298 -0.796 -0.370 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.358 0.378 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.727 1.428 0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.808 0.246 -1.202 1.00 0.00 H new ATOM 368 N THR A 21 0.454 0.219 3.158 1.00 0.00 N ATOM 369 CA THR A 21 1.160 1.048 4.123 1.00 0.00 C ATOM 370 C THR A 21 2.449 0.374 4.606 1.00 0.00 C ATOM 371 O THR A 21 3.449 1.042 4.859 1.00 0.00 O ATOM 372 CB THR A 21 0.255 1.368 5.330 1.00 0.00 C ATOM 373 OG1 THR A 21 -1.006 1.877 4.872 1.00 0.00 O ATOM 374 CG2 THR A 21 0.907 2.389 6.251 1.00 0.00 C ATOM 0 H THR A 21 -0.524 0.044 3.388 1.00 0.00 H new ATOM 0 HA THR A 21 1.428 1.977 3.620 1.00 0.00 H new ATOM 0 HB THR A 21 0.101 0.446 5.890 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.565 1.134 4.562 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.246 2.595 7.093 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.853 1.993 6.621 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.090 3.311 5.700 1.00 0.00 H new ATOM 382 N ALA A 22 2.416 -0.946 4.748 1.00 0.00 N ATOM 383 CA ALA A 22 3.582 -1.696 5.220 1.00 0.00 C ATOM 384 C ALA A 22 4.402 -2.321 4.081 1.00 0.00 C ATOM 385 O ALA A 22 5.624 -2.411 4.158 1.00 0.00 O ATOM 386 CB ALA A 22 3.131 -2.783 6.186 1.00 0.00 C ATOM 0 H ALA A 22 1.598 -1.521 4.545 1.00 0.00 H new ATOM 0 HA ALA A 22 4.236 -0.983 5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.999 -3.341 6.537 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.625 -2.327 7.037 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.446 -3.461 5.677 1.00 0.00 H new ATOM 392 N HIS A 23 3.720 -2.771 3.044 1.00 0.00 N ATOM 393 CA HIS A 23 4.355 -3.432 1.907 1.00 0.00 C ATOM 394 C HIS A 23 5.101 -2.460 1.003 1.00 0.00 C ATOM 395 O HIS A 23 5.497 -2.820 -0.100 1.00 0.00 O ATOM 396 CB HIS A 23 3.326 -4.275 1.116 1.00 0.00 C ATOM 397 CG HIS A 23 2.538 -3.573 0.031 1.00 0.00 C ATOM 398 ND1 HIS A 23 1.521 -4.203 -0.668 1.00 0.00 N ATOM 399 CD2 HIS A 23 2.618 -2.324 -0.492 1.00 0.00 C ATOM 400 CE1 HIS A 23 1.016 -3.377 -1.564 1.00 0.00 C ATOM 401 NE2 HIS A 23 1.660 -2.231 -1.479 1.00 0.00 N ATOM 0 H HIS A 23 2.707 -2.691 2.961 1.00 0.00 H new ATOM 0 HA HIS A 23 5.109 -4.108 2.311 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.855 -5.112 0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.617 -4.696 1.828 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.209 -5.162 -0.513 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.305 -1.547 -0.191 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.212 -3.602 -2.250 1.00 0.00 H new ATOM 410 N VAL A 24 5.324 -1.242 1.484 1.00 0.00 N ATOM 411 CA VAL A 24 6.058 -0.239 0.721 1.00 0.00 C ATOM 412 C VAL A 24 7.488 -0.698 0.468 1.00 0.00 C ATOM 413 O VAL A 24 8.155 -0.210 -0.438 1.00 0.00 O ATOM 414 CB VAL A 24 6.087 1.128 1.434 1.00 0.00 C ATOM 415 CG1 VAL A 24 4.708 1.767 1.429 1.00 0.00 C ATOM 416 CG2 VAL A 24 6.610 0.981 2.858 1.00 0.00 C ATOM 0 H VAL A 24 5.007 -0.925 2.400 1.00 0.00 H new ATOM 0 HA VAL A 24 5.533 -0.120 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 24 6.766 1.783 0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.752 2.730 1.937 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.379 1.914 0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.003 1.116 1.946 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.623 1.957 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.961 0.306 3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.621 0.575 2.834 1.00 0.00 H new ATOM 426 N ALA A 25 7.951 -1.643 1.277 1.00 0.00 N ATOM 427 CA ALA A 25 9.300 -2.172 1.133 1.00 0.00 C ATOM 428 C ALA A 25 9.478 -2.788 -0.250 1.00 0.00 C ATOM 429 O ALA A 25 10.525 -2.643 -0.878 1.00 0.00 O ATOM 430 CB ALA A 25 9.583 -3.201 2.217 1.00 0.00 C ATOM 0 H ALA A 25 7.413 -2.058 2.038 1.00 0.00 H new ATOM 0 HA ALA A 25 10.012 -1.354 1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.595 -3.588 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.488 -2.733 3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.869 -4.021 2.136 1.00 0.00 H new ATOM 436 N LYS A 26 8.439 -3.476 -0.719 1.00 0.00 N ATOM 437 CA LYS A 26 8.470 -4.111 -2.030 1.00 0.00 C ATOM 438 C LYS A 26 7.809 -3.214 -3.077 1.00 0.00 C ATOM 439 O LYS A 26 8.325 -3.043 -4.181 1.00 0.00 O ATOM 440 CB LYS A 26 7.793 -5.487 -1.980 1.00 0.00 C ATOM 441 CG LYS A 26 6.298 -5.446 -1.707 1.00 0.00 C ATOM 442 CD LYS A 26 5.707 -6.848 -1.660 1.00 0.00 C ATOM 443 CE LYS A 26 4.195 -6.826 -1.498 1.00 0.00 C ATOM 444 NZ LYS A 26 3.647 -8.181 -1.214 1.00 0.00 N ATOM 0 H LYS A 26 7.566 -3.607 -0.208 1.00 0.00 H new ATOM 0 HA LYS A 26 9.511 -4.257 -2.318 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.962 -5.995 -2.929 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.274 -6.086 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.113 -4.939 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.800 -4.865 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.965 -7.381 -2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.152 -7.401 -0.833 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.927 -6.149 -0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.738 -6.433 -2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.614 -8.123 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.881 -8.822 -1.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.063 -8.546 -0.334 1.00 0.00 H new ATOM 458 N ASP A 27 6.671 -2.634 -2.714 1.00 0.00 N ATOM 459 CA ASP A 27 5.931 -1.740 -3.603 1.00 0.00 C ATOM 460 C ASP A 27 6.328 -0.286 -3.364 1.00 0.00 C ATOM 461 O ASP A 27 5.481 0.605 -3.347 1.00 0.00 O ATOM 462 CB ASP A 27 4.418 -1.898 -3.406 1.00 0.00 C ATOM 463 CG ASP A 27 3.848 -3.124 -4.096 1.00 0.00 C ATOM 464 OD1 ASP A 27 4.230 -4.251 -3.729 1.00 0.00 O ATOM 465 OD2 ASP A 27 3.001 -2.958 -4.997 1.00 0.00 O ATOM 0 H ASP A 27 6.236 -2.768 -1.801 1.00 0.00 H new ATOM 0 HA ASP A 27 6.183 -2.013 -4.628 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.202 -1.956 -2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.914 -1.009 -3.785 1.00 0.00 H new ATOM 470 N THR A 28 7.619 -0.046 -3.178 1.00 0.00 N ATOM 471 CA THR A 28 8.113 1.307 -2.941 1.00 0.00 C ATOM 472 C THR A 28 7.906 2.179 -4.181 1.00 0.00 C ATOM 473 O THR A 28 7.495 3.335 -4.084 1.00 0.00 O ATOM 474 CB THR A 28 9.606 1.308 -2.536 1.00 0.00 C ATOM 475 OG1 THR A 28 10.034 2.640 -2.229 1.00 0.00 O ATOM 476 CG2 THR A 28 10.484 0.733 -3.641 1.00 0.00 C ATOM 0 H THR A 28 8.342 -0.766 -3.186 1.00 0.00 H new ATOM 0 HA THR A 28 7.540 1.722 -2.112 1.00 0.00 H new ATOM 0 HB THR A 28 9.709 0.677 -1.653 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.980 2.629 -1.973 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.526 0.749 -3.323 1.00 0.00 H new ATOM 0 HG22 THR A 28 10.183 -0.294 -3.847 1.00 0.00 H new ATOM 0 HG23 THR A 28 10.371 1.332 -4.544 1.00 0.00 H new ATOM 484 N ALA A 29 8.188 1.605 -5.346 1.00 0.00 N ATOM 485 CA ALA A 29 8.027 2.310 -6.615 1.00 0.00 C ATOM 486 C ALA A 29 8.026 1.319 -7.774 1.00 0.00 C ATOM 487 O ALA A 29 8.348 1.668 -8.910 1.00 0.00 O ATOM 488 CB ALA A 29 9.133 3.342 -6.794 1.00 0.00 C ATOM 0 H ALA A 29 8.531 0.649 -5.439 1.00 0.00 H new ATOM 0 HA ALA A 29 7.070 2.831 -6.605 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.998 3.858 -7.744 1.00 0.00 H new ATOM 0 HB2 ALA A 29 9.092 4.065 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.102 2.842 -6.787 1.00 0.00 H new ATOM 494 N VAL A 30 7.647 0.080 -7.476 1.00 0.00 N ATOM 495 CA VAL A 30 7.590 -0.969 -8.484 1.00 0.00 C ATOM 496 C VAL A 30 6.402 -0.745 -9.409 1.00 0.00 C ATOM 497 O VAL A 30 6.454 -1.062 -10.590 1.00 0.00 O ATOM 498 CB VAL A 30 7.503 -2.373 -7.841 1.00 0.00 C ATOM 499 CG1 VAL A 30 6.226 -2.527 -7.027 1.00 0.00 C ATOM 500 CG2 VAL A 30 7.604 -3.460 -8.903 1.00 0.00 C ATOM 0 H VAL A 30 7.374 -0.221 -6.540 1.00 0.00 H new ATOM 0 HA VAL A 30 8.512 -0.923 -9.063 1.00 0.00 H new ATOM 0 HB VAL A 30 8.347 -2.482 -7.160 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.193 -3.524 -6.587 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.208 -1.780 -6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.362 -2.388 -7.676 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.541 -4.439 -8.429 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.787 -3.349 -9.616 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.557 -3.371 -9.425 1.00 0.00 H new ATOM 510 N ILE A 31 5.335 -0.183 -8.857 1.00 0.00 N ATOM 511 CA ILE A 31 4.130 0.103 -9.621 1.00 0.00 C ATOM 512 C ILE A 31 4.410 1.184 -10.656 1.00 0.00 C ATOM 513 O ILE A 31 3.796 1.205 -11.721 1.00 0.00 O ATOM 514 CB ILE A 31 2.974 0.559 -8.709 1.00 0.00 C ATOM 515 CG1 ILE A 31 2.752 -0.462 -7.587 1.00 0.00 C ATOM 516 CG2 ILE A 31 1.698 0.750 -9.521 1.00 0.00 C ATOM 517 CD1 ILE A 31 1.738 -0.020 -6.554 1.00 0.00 C ATOM 0 H ILE A 31 5.281 0.085 -7.874 1.00 0.00 H new ATOM 0 HA ILE A 31 3.831 -0.819 -10.119 1.00 0.00 H new ATOM 0 HB ILE A 31 3.239 1.516 -8.260 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.424 -1.405 -8.025 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.703 -0.655 -7.090 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.892 1.072 -8.862 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.864 1.507 -10.287 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.424 -0.192 -9.995 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.634 -0.793 -5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.074 0.906 -6.088 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.775 0.145 -7.037 1.00 0.00 H new ATOM 529 N ALA A 32 5.350 2.075 -10.337 1.00 0.00 N ATOM 530 CA ALA A 32 5.733 3.166 -11.238 1.00 0.00 C ATOM 531 C ALA A 32 6.599 2.657 -12.396 1.00 0.00 C ATOM 532 O ALA A 32 7.546 3.318 -12.820 1.00 0.00 O ATOM 533 CB ALA A 32 6.464 4.255 -10.464 1.00 0.00 C ATOM 0 H ALA A 32 5.864 2.063 -9.456 1.00 0.00 H new ATOM 0 HA ALA A 32 4.822 3.586 -11.665 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.743 5.060 -11.144 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.811 4.648 -9.685 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.362 3.837 -10.008 1.00 0.00 H new ATOM 539 N GLY A 33 6.256 1.479 -12.900 1.00 0.00 N ATOM 540 CA GLY A 33 6.972 0.872 -13.999 1.00 0.00 C ATOM 541 C GLY A 33 6.384 -0.484 -14.330 1.00 0.00 C ATOM 542 O GLY A 33 5.935 -0.725 -15.448 1.00 0.00 O ATOM 0 H GLY A 33 5.474 0.923 -12.555 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.923 1.520 -14.874 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.025 0.765 -13.740 1.00 0.00 H new ATOM 546 N SER A 34 6.360 -1.357 -13.333 1.00 0.00 N ATOM 547 CA SER A 34 5.802 -2.697 -13.481 1.00 0.00 C ATOM 548 C SER A 34 4.293 -2.679 -13.249 1.00 0.00 C ATOM 549 O SER A 34 3.759 -3.447 -12.446 1.00 0.00 O ATOM 550 CB SER A 34 6.481 -3.659 -12.506 1.00 0.00 C ATOM 551 OG SER A 34 7.888 -3.626 -12.670 1.00 0.00 O ATOM 0 H SER A 34 6.725 -1.159 -12.401 1.00 0.00 H new ATOM 0 HA SER A 34 5.987 -3.041 -14.499 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.223 -3.390 -11.482 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.114 -4.672 -12.671 1.00 0.00 H new ATOM 0 HG SER A 34 8.306 -4.246 -12.037 1.00 0.00 H new ATOM 557 N GLY A 35 3.614 -1.792 -13.964 1.00 0.00 N ATOM 558 CA GLY A 35 2.175 -1.671 -13.845 1.00 0.00 C ATOM 559 C GLY A 35 1.665 -0.411 -14.512 1.00 0.00 C ATOM 560 O GLY A 35 0.877 -0.472 -15.450 1.00 0.00 O ATOM 0 H GLY A 35 4.040 -1.148 -14.631 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.698 -2.541 -14.296 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.896 -1.664 -12.791 1.00 0.00 H new ATOM 564 N ALA A 36 2.135 0.732 -14.031 1.00 0.00 N ATOM 565 CA ALA A 36 1.743 2.025 -14.578 1.00 0.00 C ATOM 566 C ALA A 36 2.232 2.175 -16.014 1.00 0.00 C ATOM 567 O ALA A 36 1.507 2.658 -16.882 1.00 0.00 O ATOM 568 CB ALA A 36 2.283 3.152 -13.709 1.00 0.00 C ATOM 0 H ALA A 36 2.795 0.790 -13.255 1.00 0.00 H new ATOM 0 HA ALA A 36 0.654 2.081 -14.583 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.983 4.112 -14.130 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.883 3.057 -12.700 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.371 3.096 -13.675 1.00 0.00 H new ATOM 574 N ALA A 37 3.466 1.753 -16.263 1.00 0.00 N ATOM 575 CA ALA A 37 4.041 1.835 -17.599 1.00 0.00 C ATOM 576 C ALA A 37 3.372 0.830 -18.524 1.00 0.00 C ATOM 577 O ALA A 37 3.120 1.115 -19.692 1.00 0.00 O ATOM 578 CB ALA A 37 5.544 1.598 -17.551 1.00 0.00 C ATOM 0 H ALA A 37 4.086 1.352 -15.559 1.00 0.00 H new ATOM 0 HA ALA A 37 3.866 2.837 -17.990 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.955 1.663 -18.558 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.011 2.353 -16.919 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.743 0.608 -17.141 1.00 0.00 H new ATOM 584 N VAL A 38 3.090 -0.350 -17.986 1.00 0.00 N ATOM 585 CA VAL A 38 2.454 -1.414 -18.750 1.00 0.00 C ATOM 586 C VAL A 38 1.062 -1.001 -19.224 1.00 0.00 C ATOM 587 O VAL A 38 0.723 -1.171 -20.391 1.00 0.00 O ATOM 588 CB VAL A 38 2.341 -2.709 -17.916 1.00 0.00 C ATOM 589 CG1 VAL A 38 1.859 -3.866 -18.781 1.00 0.00 C ATOM 590 CG2 VAL A 38 3.675 -3.042 -17.259 1.00 0.00 C ATOM 0 H VAL A 38 3.294 -0.594 -17.017 1.00 0.00 H new ATOM 0 HA VAL A 38 3.085 -1.601 -19.619 1.00 0.00 H new ATOM 0 HB VAL A 38 1.605 -2.546 -17.128 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.786 -4.768 -18.174 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.879 -3.627 -19.195 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.566 -4.032 -19.594 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.575 -3.957 -16.676 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.434 -3.183 -18.028 1.00 0.00 H new ATOM 0 HG23 VAL A 38 3.971 -2.224 -16.602 1.00 0.00 H new ATOM 600 N VAL A 39 0.259 -0.455 -18.314 1.00 0.00 N ATOM 601 CA VAL A 39 -1.092 -0.025 -18.654 1.00 0.00 C ATOM 602 C VAL A 39 -1.047 1.136 -19.643 1.00 0.00 C ATOM 603 O VAL A 39 -1.851 1.208 -20.570 1.00 0.00 O ATOM 604 CB VAL A 39 -1.906 0.374 -17.396 1.00 0.00 C ATOM 605 CG1 VAL A 39 -1.457 1.718 -16.837 1.00 0.00 C ATOM 606 CG2 VAL A 39 -3.398 0.382 -17.700 1.00 0.00 C ATOM 0 H VAL A 39 0.520 -0.301 -17.340 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.597 -0.872 -19.118 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.715 -0.377 -16.629 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.051 1.963 -15.956 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.404 1.664 -16.561 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.594 2.491 -17.593 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.950 0.665 -16.804 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.604 1.100 -18.494 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.709 -0.612 -18.020 1.00 0.00 H new ATOM 616 N ALA A 40 -0.086 2.036 -19.445 1.00 0.00 N ATOM 617 CA ALA A 40 0.078 3.188 -20.324 1.00 0.00 C ATOM 618 C ALA A 40 0.405 2.741 -21.745 1.00 0.00 C ATOM 619 O ALA A 40 -0.152 3.254 -22.714 1.00 0.00 O ATOM 620 CB ALA A 40 1.171 4.106 -19.794 1.00 0.00 C ATOM 0 H ALA A 40 0.590 1.988 -18.683 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.862 3.739 -20.346 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.282 4.962 -20.460 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.901 4.455 -18.797 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.113 3.560 -19.745 1.00 0.00 H new ATOM 626 N ALA A 41 1.308 1.774 -21.856 1.00 0.00 N ATOM 627 CA ALA A 41 1.712 1.243 -23.152 1.00 0.00 C ATOM 628 C ALA A 41 0.557 0.501 -23.810 1.00 0.00 C ATOM 629 O ALA A 41 0.344 0.612 -25.015 1.00 0.00 O ATOM 630 CB ALA A 41 2.916 0.323 -22.995 1.00 0.00 C ATOM 0 H ALA A 41 1.776 1.340 -21.060 1.00 0.00 H new ATOM 0 HA ALA A 41 1.994 2.077 -23.794 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.206 -0.066 -23.971 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.747 0.882 -22.565 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.657 -0.506 -22.336 1.00 0.00 H new ATOM 636 N THR A 42 -0.181 -0.252 -22.999 1.00 0.00 N ATOM 637 CA THR A 42 -1.324 -1.024 -23.475 1.00 0.00 C ATOM 638 C THR A 42 -0.880 -2.133 -24.435 1.00 0.00 C ATOM 639 O THR A 42 -0.878 -1.902 -25.663 1.00 0.00 O ATOM 640 CB THR A 42 -2.367 -0.115 -24.162 1.00 0.00 C ATOM 641 OG1 THR A 42 -2.708 0.978 -23.295 1.00 0.00 O ATOM 642 CG2 THR A 42 -3.629 -0.895 -24.508 1.00 0.00 C ATOM 643 OXT THR A 42 -0.531 -3.229 -23.945 1.00 0.00 O ATOM 0 H THR A 42 -0.005 -0.344 -21.999 1.00 0.00 H new ATOM 0 HA THR A 42 -1.789 -1.485 -22.604 1.00 0.00 H new ATOM 0 HB THR A 42 -1.928 0.266 -25.084 1.00 0.00 H new ATOM 0 HG1 THR A 42 -2.370 0.798 -22.393 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.346 -0.231 -24.990 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.378 -1.711 -25.185 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.067 -1.301 -23.596 1.00 0.00 H new TER 651 THR A 42