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 Single : A 1 ARG N :NH3+ -113:sc= -0.0112 (180deg=-0.153) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -2.46 K(o=-2.5,f=-0.24) USER MOD Single : A 8 ASN : amide:sc= -0.658 X(o=-0.66,f=-0.17) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= -0.0105 (180deg=-0.103) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -126:sc= 1.19 (180deg=0.532) USER MOD Single : A 16 HIS : no HD1:sc= -0.288 K(o=-0.29,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 67:sc= 0.651 USER MOD Single : A 19 SER OG : rot 76:sc= 0.87 USER MOD Single : A 21 THR OG1 : rot 71:sc= 1.27 USER MOD Single : A 23 HIS : no HD1:sc= -3.41! C(o=-3.4!,f=-3.3!) 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 -50:sc= 0.116 USER MOD Single : A 42 THR OG1 : rot -13:sc= 0.685 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -28.319 -11.138 4.707 1.00 0.00 N ATOM 2 CA ARG A 1 -28.282 -10.702 3.281 1.00 0.00 C ATOM 3 C ARG A 1 -28.150 -9.184 3.174 1.00 0.00 C ATOM 4 O ARG A 1 -28.909 -8.532 2.461 1.00 0.00 O ATOM 5 CB ARG A 1 -29.562 -11.179 2.586 1.00 0.00 C ATOM 6 CG ARG A 1 -29.641 -12.687 2.368 1.00 0.00 C ATOM 7 CD ARG A 1 -28.711 -13.153 1.252 1.00 0.00 C ATOM 8 NE ARG A 1 -27.311 -13.240 1.679 1.00 0.00 N ATOM 9 CZ ARG A 1 -26.298 -13.487 0.852 1.00 0.00 C ATOM 10 NH1 ARG A 1 -26.514 -13.609 -0.451 1.00 0.00 N ATOM 11 NH2 ARG A 1 -25.065 -13.602 1.329 1.00 0.00 N ATOM 0 H1 ARG A 1 -27.460 -11.682 4.926 1.00 0.00 H new ATOM 0 H2 ARG A 1 -28.366 -10.302 5.324 1.00 0.00 H new ATOM 0 H3 ARG A 1 -29.157 -11.734 4.866 1.00 0.00 H new ATOM 0 HA ARG A 1 -27.411 -11.141 2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -30.421 -10.865 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -29.643 -10.681 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -29.382 -13.201 3.294 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -30.667 -12.965 2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -29.039 -14.130 0.896 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -28.787 -12.465 0.410 1.00 0.00 H new ATOM 0 HE ARG A 1 -27.101 -13.103 2.668 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -27.459 -13.513 -0.822 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -25.735 -13.798 -1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -24.894 -13.501 2.329 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -24.289 -13.791 0.695 1.00 0.00 H new ATOM 27 N GLY A 2 -27.179 -8.629 3.893 1.00 0.00 N ATOM 28 CA GLY A 2 -26.959 -7.195 3.870 1.00 0.00 C ATOM 29 C GLY A 2 -26.333 -6.723 2.574 1.00 0.00 C ATOM 30 O GLY A 2 -25.762 -7.523 1.828 1.00 0.00 O ATOM 0 H GLY A 2 -26.539 -9.149 4.493 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -27.910 -6.683 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -26.314 -6.917 4.703 1.00 0.00 H new ATOM 34 N PHE A 3 -26.438 -5.422 2.309 1.00 0.00 N ATOM 35 CA PHE A 3 -25.875 -4.823 1.100 1.00 0.00 C ATOM 36 C PHE A 3 -24.357 -4.646 1.221 1.00 0.00 C ATOM 37 O PHE A 3 -23.816 -3.578 0.925 1.00 0.00 O ATOM 38 CB PHE A 3 -26.536 -3.470 0.810 1.00 0.00 C ATOM 39 CG PHE A 3 -27.995 -3.565 0.453 1.00 0.00 C ATOM 40 CD1 PHE A 3 -28.429 -3.243 -0.824 1.00 0.00 C ATOM 41 CD2 PHE A 3 -28.935 -3.966 1.392 1.00 0.00 C ATOM 42 CE1 PHE A 3 -29.766 -3.322 -1.158 1.00 0.00 C ATOM 43 CE2 PHE A 3 -30.275 -4.047 1.062 1.00 0.00 C ATOM 44 CZ PHE A 3 -30.691 -3.725 -0.215 1.00 0.00 C ATOM 0 H PHE A 3 -26.912 -4.758 2.921 1.00 0.00 H new ATOM 0 HA PHE A 3 -26.076 -5.502 0.272 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -26.428 -2.829 1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -26.003 -2.985 -0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -27.712 -2.926 -1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -28.616 -4.218 2.393 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -30.089 -3.069 -2.157 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -30.996 -4.362 1.802 1.00 0.00 H new ATOM 0 HZ PHE A 3 -31.737 -3.788 -0.476 1.00 0.00 H new ATOM 54 N ARG A 4 -23.670 -5.704 1.643 1.00 0.00 N ATOM 55 CA ARG A 4 -22.220 -5.669 1.790 1.00 0.00 C ATOM 56 C ARG A 4 -21.534 -5.530 0.439 1.00 0.00 C ATOM 57 O ARG A 4 -20.320 -5.420 0.369 1.00 0.00 O ATOM 58 CB ARG A 4 -21.697 -6.907 2.543 1.00 0.00 C ATOM 59 CG ARG A 4 -22.420 -8.215 2.232 1.00 0.00 C ATOM 60 CD ARG A 4 -22.254 -8.656 0.785 1.00 0.00 C ATOM 61 NE ARG A 4 -23.118 -9.795 0.478 1.00 0.00 N ATOM 62 CZ ARG A 4 -23.126 -10.443 -0.682 1.00 0.00 C ATOM 63 NH1 ARG A 4 -22.287 -10.100 -1.648 1.00 0.00 N ATOM 64 NH2 ARG A 4 -23.976 -11.443 -0.872 1.00 0.00 N ATOM 0 H ARG A 4 -24.096 -6.597 1.889 1.00 0.00 H new ATOM 0 HA ARG A 4 -21.976 -4.790 2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -20.639 -7.032 2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.769 -6.717 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -22.043 -8.998 2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -23.481 -8.098 2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -22.491 -7.826 0.119 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -21.214 -8.925 0.601 1.00 0.00 H new ATOM 0 HE ARG A 4 -23.759 -10.114 1.205 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -21.629 -9.334 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -22.299 -10.602 -2.536 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -24.621 -11.712 -0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -23.985 -11.943 -1.761 1.00 0.00 H new ATOM 78 N LYS A 5 -22.318 -5.520 -0.633 1.00 0.00 N ATOM 79 CA LYS A 5 -21.767 -5.373 -1.970 1.00 0.00 C ATOM 80 C LYS A 5 -21.099 -4.007 -2.120 1.00 0.00 C ATOM 81 O LYS A 5 -20.000 -3.902 -2.667 1.00 0.00 O ATOM 82 CB LYS A 5 -22.854 -5.563 -3.035 1.00 0.00 C ATOM 83 CG LYS A 5 -24.031 -4.605 -2.901 1.00 0.00 C ATOM 84 CD LYS A 5 -24.999 -4.738 -4.069 1.00 0.00 C ATOM 85 CE LYS A 5 -25.648 -6.113 -4.120 1.00 0.00 C ATOM 86 NZ LYS A 5 -26.539 -6.262 -5.305 1.00 0.00 N ATOM 0 H LYS A 5 -23.333 -5.612 -0.600 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.014 -6.147 -2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.407 -5.437 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.225 -6.587 -2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.557 -4.803 -1.967 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.663 -3.581 -2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.773 -3.975 -3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.468 -4.553 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -24.873 -6.879 -4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -26.224 -6.277 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -26.962 -7.212 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.293 -5.547 -5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -25.984 -6.131 -6.175 1.00 0.00 H new ATOM 100 N HIS A 6 -21.754 -2.956 -1.619 1.00 0.00 N ATOM 101 CA HIS A 6 -21.178 -1.617 -1.708 1.00 0.00 C ATOM 102 C HIS A 6 -20.079 -1.446 -0.663 1.00 0.00 C ATOM 103 O HIS A 6 -19.199 -0.602 -0.806 1.00 0.00 O ATOM 104 CB HIS A 6 -22.246 -0.505 -1.610 1.00 0.00 C ATOM 105 CG HIS A 6 -22.879 -0.280 -0.261 1.00 0.00 C ATOM 106 ND1 HIS A 6 -23.813 0.713 -0.049 1.00 0.00 N ATOM 107 CD2 HIS A 6 -22.721 -0.899 0.934 1.00 0.00 C ATOM 108 CE1 HIS A 6 -24.199 0.696 1.212 1.00 0.00 C ATOM 109 NE2 HIS A 6 -23.552 -0.271 1.832 1.00 0.00 N ATOM 0 H HIS A 6 -22.663 -3.005 -1.158 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.731 -1.513 -2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.790 0.432 -1.930 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.039 -0.733 -2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.065 -1.731 1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -24.922 1.361 1.660 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.652 -0.514 2.818 1.00 0.00 H new ATOM 118 N PHE A 7 -20.120 -2.283 0.371 1.00 0.00 N ATOM 119 CA PHE A 7 -19.115 -2.251 1.425 1.00 0.00 C ATOM 120 C PHE A 7 -17.814 -2.869 0.920 1.00 0.00 C ATOM 121 O PHE A 7 -16.730 -2.345 1.158 1.00 0.00 O ATOM 122 CB PHE A 7 -19.614 -3.008 2.660 1.00 0.00 C ATOM 123 CG PHE A 7 -18.628 -3.037 3.794 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.107 -1.860 4.311 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.217 -4.243 4.341 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.198 -1.886 5.350 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.307 -4.274 5.381 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.798 -3.094 5.886 1.00 0.00 C ATOM 0 H PHE A 7 -20.841 -2.993 0.500 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.931 -1.214 1.705 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.539 -2.548 3.007 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.855 -4.032 2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.416 -0.912 3.896 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.612 -5.169 3.950 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.800 -0.962 5.743 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.995 -5.220 5.798 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.088 -3.116 6.699 1.00 0.00 H new ATOM 138 N ASN A 8 -17.947 -3.981 0.206 1.00 0.00 N ATOM 139 CA ASN A 8 -16.808 -4.692 -0.359 1.00 0.00 C ATOM 140 C ASN A 8 -16.057 -3.782 -1.318 1.00 0.00 C ATOM 141 O ASN A 8 -14.842 -3.882 -1.469 1.00 0.00 O ATOM 142 CB ASN A 8 -17.283 -5.963 -1.071 1.00 0.00 C ATOM 143 CG ASN A 8 -16.141 -6.824 -1.577 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.225 -7.159 -0.831 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.201 -7.212 -2.843 1.00 0.00 N ATOM 0 H ASN A 8 -18.848 -4.414 0.003 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.130 -4.984 0.443 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -17.896 -6.549 -0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -17.920 -5.685 -1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.470 -7.810 -3.228 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -16.978 -6.913 -3.432 1.00 0.00 H new ATOM 152 N LYS A 9 -16.794 -2.875 -1.950 1.00 0.00 N ATOM 153 CA LYS A 9 -16.202 -1.918 -2.875 1.00 0.00 C ATOM 154 C LYS A 9 -15.184 -1.061 -2.131 1.00 0.00 C ATOM 155 O LYS A 9 -14.082 -0.808 -2.619 1.00 0.00 O ATOM 156 CB LYS A 9 -17.294 -1.044 -3.489 1.00 0.00 C ATOM 157 CG LYS A 9 -16.783 -0.046 -4.516 1.00 0.00 C ATOM 158 CD LYS A 9 -17.931 0.691 -5.189 1.00 0.00 C ATOM 159 CE LYS A 9 -18.863 -0.270 -5.917 1.00 0.00 C ATOM 160 NZ LYS A 9 -19.991 0.442 -6.573 1.00 0.00 N ATOM 0 H LYS A 9 -17.804 -2.783 -1.838 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.696 -2.451 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.037 -1.687 -3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.802 -0.501 -2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.122 0.672 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.191 -0.566 -5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.494 1.249 -4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.533 1.419 -5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.299 -0.825 -6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.257 -1.000 -5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.602 -0.247 -7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.545 0.951 -5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.617 1.120 -7.267 1.00 0.00 H new ATOM 174 N LEU A 10 -15.559 -0.648 -0.925 1.00 0.00 N ATOM 175 CA LEU A 10 -14.683 0.147 -0.076 1.00 0.00 C ATOM 176 C LEU A 10 -13.516 -0.726 0.347 1.00 0.00 C ATOM 177 O LEU A 10 -12.367 -0.285 0.394 1.00 0.00 O ATOM 178 CB LEU A 10 -15.427 0.634 1.172 1.00 0.00 C ATOM 179 CG LEU A 10 -16.915 0.938 0.977 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.554 1.330 2.301 1.00 0.00 C ATOM 181 CD2 LEU A 10 -17.115 2.033 -0.061 1.00 0.00 C ATOM 0 H LEU A 10 -16.469 -0.853 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.337 1.020 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.328 -0.122 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.935 1.535 1.538 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.403 0.035 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.612 1.543 2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -17.450 0.511 3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -17.059 2.218 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -18.180 2.230 -0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.612 2.942 0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.696 1.711 -1.014 1.00 0.00 H new ATOM 193 N VAL A 11 -13.840 -1.983 0.640 1.00 0.00 N ATOM 194 CA VAL A 11 -12.851 -2.964 1.048 1.00 0.00 C ATOM 195 C VAL A 11 -11.769 -3.094 -0.010 1.00 0.00 C ATOM 196 O VAL A 11 -10.612 -3.285 0.313 1.00 0.00 O ATOM 197 CB VAL A 11 -13.492 -4.345 1.314 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.424 -5.406 1.541 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.436 -4.272 2.508 1.00 0.00 C ATOM 0 H VAL A 11 -14.793 -2.344 0.600 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.407 -2.613 1.980 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.068 -4.628 0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.901 -6.369 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.790 -5.479 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.815 -5.131 2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.879 -5.253 2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.880 -3.963 3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.225 -3.548 2.304 1.00 0.00 H new ATOM 209 N LYS A 12 -12.150 -2.968 -1.278 1.00 0.00 N ATOM 210 CA LYS A 12 -11.190 -3.056 -2.375 1.00 0.00 C ATOM 211 C LYS A 12 -10.112 -1.994 -2.216 1.00 0.00 C ATOM 212 O LYS A 12 -8.942 -2.220 -2.521 1.00 0.00 O ATOM 213 CB LYS A 12 -11.890 -2.906 -3.727 1.00 0.00 C ATOM 214 CG LYS A 12 -12.866 -4.030 -4.028 1.00 0.00 C ATOM 215 CD LYS A 12 -12.179 -5.387 -3.973 1.00 0.00 C ATOM 216 CE LYS A 12 -13.168 -6.523 -4.166 1.00 0.00 C ATOM 217 NZ LYS A 12 -13.835 -6.464 -5.495 1.00 0.00 N ATOM 0 H LYS A 12 -13.113 -2.805 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.723 -4.040 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.424 -1.956 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.138 -2.867 -4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.685 -4.005 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.303 -3.881 -5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.411 -5.438 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.675 -5.502 -3.013 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.649 -7.476 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.922 -6.484 -3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.384 -7.334 -5.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.472 -5.643 -5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.116 -6.374 -6.241 1.00 0.00 H new ATOM 231 N LYS A 13 -10.508 -0.841 -1.714 1.00 0.00 N ATOM 232 CA LYS A 13 -9.573 0.241 -1.477 1.00 0.00 C ATOM 233 C LYS A 13 -8.788 -0.065 -0.205 1.00 0.00 C ATOM 234 O LYS A 13 -7.586 0.178 -0.126 1.00 0.00 O ATOM 235 CB LYS A 13 -10.328 1.572 -1.373 1.00 0.00 C ATOM 236 CG LYS A 13 -9.457 2.772 -1.018 1.00 0.00 C ATOM 237 CD LYS A 13 -9.392 3.004 0.487 1.00 0.00 C ATOM 238 CE LYS A 13 -10.762 3.338 1.065 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.703 3.584 2.531 1.00 0.00 N ATOM 0 H LYS A 13 -11.473 -0.629 -1.462 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.872 0.330 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.823 1.768 -2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.110 1.473 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.450 2.616 -1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.851 3.663 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.998 2.113 0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.699 3.818 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.161 4.220 0.565 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.451 2.518 0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.655 3.808 2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.346 2.733 3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.066 4.383 2.724 1.00 0.00 H new ATOM 253 N VAL A 14 -9.492 -0.627 0.775 1.00 0.00 N ATOM 254 CA VAL A 14 -8.902 -1.000 2.055 1.00 0.00 C ATOM 255 C VAL A 14 -7.776 -2.020 1.891 1.00 0.00 C ATOM 256 O VAL A 14 -6.748 -1.908 2.539 1.00 0.00 O ATOM 257 CB VAL A 14 -9.970 -1.574 3.016 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.332 -2.101 4.294 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.022 -0.518 3.337 1.00 0.00 C ATOM 0 H VAL A 14 -10.488 -0.836 0.702 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.484 -0.087 2.480 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.459 -2.410 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.106 -2.498 4.950 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.624 -2.892 4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.808 -1.290 4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.765 -0.939 4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.544 0.340 3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.510 -0.199 2.416 1.00 0.00 H new ATOM 269 N LYS A 15 -7.968 -3.017 1.030 1.00 0.00 N ATOM 270 CA LYS A 15 -6.953 -4.040 0.822 1.00 0.00 C ATOM 271 C LYS A 15 -5.669 -3.401 0.316 1.00 0.00 C ATOM 272 O LYS A 15 -4.572 -3.801 0.708 1.00 0.00 O ATOM 273 CB LYS A 15 -7.449 -5.163 -0.114 1.00 0.00 C ATOM 274 CG LYS A 15 -7.720 -4.751 -1.556 1.00 0.00 C ATOM 275 CD LYS A 15 -6.454 -4.764 -2.406 1.00 0.00 C ATOM 276 CE LYS A 15 -6.768 -4.738 -3.899 1.00 0.00 C ATOM 277 NZ LYS A 15 -7.498 -3.506 -4.308 1.00 0.00 N ATOM 0 H LYS A 15 -8.812 -3.136 0.470 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.743 -4.516 1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.707 -5.962 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.365 -5.580 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.456 -5.426 -1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.155 -3.752 -1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.837 -3.903 -2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.870 -5.655 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.838 -4.810 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.365 -5.613 -4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.370 -3.770 -4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.739 -2.949 -3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.895 -2.938 -4.937 1.00 0.00 H new ATOM 291 N HIS A 16 -5.803 -2.375 -0.521 1.00 0.00 N ATOM 292 CA HIS A 16 -4.634 -1.670 -1.020 1.00 0.00 C ATOM 293 C HIS A 16 -4.044 -0.817 0.088 1.00 0.00 C ATOM 294 O HIS A 16 -2.842 -0.737 0.232 1.00 0.00 O ATOM 295 CB HIS A 16 -4.956 -0.787 -2.226 1.00 0.00 C ATOM 296 CG HIS A 16 -3.742 -0.081 -2.758 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.686 -0.744 -3.348 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.402 1.231 -2.756 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.751 0.129 -3.681 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.161 1.334 -3.333 1.00 0.00 N ATOM 0 H HIS A 16 -6.697 -2.020 -0.862 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.915 -2.421 -1.347 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.392 -1.399 -3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.707 -0.050 -1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.998 2.045 -2.371 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.810 -0.105 -4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.641 2.200 -3.470 1.00 0.00 H new ATOM 309 N THR A 17 -4.902 -0.186 0.878 1.00 0.00 N ATOM 310 CA THR A 17 -4.445 0.648 1.980 1.00 0.00 C ATOM 311 C THR A 17 -3.587 -0.174 2.932 1.00 0.00 C ATOM 312 O THR A 17 -2.518 0.257 3.357 1.00 0.00 O ATOM 313 CB THR A 17 -5.633 1.256 2.754 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.471 2.009 1.863 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.150 2.159 3.881 1.00 0.00 C ATOM 0 H THR A 17 -5.916 -0.236 0.776 1.00 0.00 H new ATOM 0 HA THR A 17 -3.855 1.463 1.561 1.00 0.00 H new ATOM 0 HB THR A 17 -6.205 0.435 3.187 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.902 1.401 1.227 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.009 2.573 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.542 1.580 4.576 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.553 2.971 3.466 1.00 0.00 H new ATOM 323 N ILE A 18 -4.053 -1.377 3.240 1.00 0.00 N ATOM 324 CA ILE A 18 -3.329 -2.278 4.118 1.00 0.00 C ATOM 325 C ILE A 18 -1.982 -2.629 3.500 1.00 0.00 C ATOM 326 O ILE A 18 -0.946 -2.588 4.164 1.00 0.00 O ATOM 327 CB ILE A 18 -4.128 -3.577 4.376 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.464 -3.261 5.062 1.00 0.00 C ATOM 329 CG2 ILE A 18 -3.313 -4.548 5.222 1.00 0.00 C ATOM 330 CD1 ILE A 18 -6.361 -4.470 5.232 1.00 0.00 C ATOM 0 H ILE A 18 -4.935 -1.751 2.891 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.181 -1.770 5.071 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.336 -4.047 3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.266 -2.826 6.042 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.992 -2.506 4.479 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.892 -5.456 5.393 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.390 -4.799 4.700 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.074 -4.085 6.179 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.286 -4.170 5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.590 -4.893 4.254 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.852 -5.218 5.841 1.00 0.00 H new ATOM 342 N SER A 19 -2.011 -2.959 2.211 1.00 0.00 N ATOM 343 CA SER A 19 -0.801 -3.312 1.482 1.00 0.00 C ATOM 344 C SER A 19 0.159 -2.135 1.394 1.00 0.00 C ATOM 345 O SER A 19 1.225 -2.179 1.926 1.00 0.00 O ATOM 346 CB SER A 19 -1.142 -3.787 0.067 1.00 0.00 C ATOM 347 OG SER A 19 -2.007 -4.909 0.090 1.00 0.00 O ATOM 0 H SER A 19 -2.863 -2.989 1.651 1.00 0.00 H new ATOM 0 HA SER A 19 -0.318 -4.119 2.032 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.613 -2.975 -0.487 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.225 -4.044 -0.462 1.00 0.00 H new ATOM 0 HG SER A 19 -2.915 -4.617 0.315 1.00 0.00 H new ATOM 353 N GLU A 20 -0.219 -1.096 0.690 1.00 0.00 N ATOM 354 CA GLU A 20 0.631 0.077 0.508 1.00 0.00 C ATOM 355 C GLU A 20 1.328 0.520 1.802 1.00 0.00 C ATOM 356 O GLU A 20 2.465 0.987 1.764 1.00 0.00 O ATOM 357 CB GLU A 20 -0.192 1.225 -0.071 1.00 0.00 C ATOM 358 CG GLU A 20 0.648 2.421 -0.488 1.00 0.00 C ATOM 359 CD GLU A 20 -0.150 3.473 -1.234 1.00 0.00 C ATOM 360 OE1 GLU A 20 0.427 4.532 -1.550 1.00 0.00 O ATOM 361 OE2 GLU A 20 -1.345 3.235 -1.524 1.00 0.00 O ATOM 0 H GLU A 20 -1.123 -1.030 0.223 1.00 0.00 H new ATOM 0 HA GLU A 20 1.421 -0.204 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.749 0.863 -0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.925 1.546 0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.094 2.872 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.469 2.080 -1.119 1.00 0.00 H new ATOM 368 N THR A 21 0.651 0.398 2.934 1.00 0.00 N ATOM 369 CA THR A 21 1.228 0.823 4.208 1.00 0.00 C ATOM 370 C THR A 21 2.293 -0.149 4.750 1.00 0.00 C ATOM 371 O THR A 21 3.380 0.276 5.138 1.00 0.00 O ATOM 372 CB THR A 21 0.130 1.010 5.275 1.00 0.00 C ATOM 373 OG1 THR A 21 -0.907 1.852 4.760 1.00 0.00 O ATOM 374 CG2 THR A 21 0.696 1.631 6.544 1.00 0.00 C ATOM 0 H THR A 21 -0.291 0.012 3.001 1.00 0.00 H new ATOM 0 HA THR A 21 1.721 1.773 4.004 1.00 0.00 H new ATOM 0 HB THR A 21 -0.274 0.027 5.519 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.409 1.369 4.071 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.101 1.751 7.278 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.471 0.982 6.953 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.125 2.606 6.312 1.00 0.00 H new ATOM 382 N ALA A 22 1.970 -1.439 4.826 1.00 0.00 N ATOM 383 CA ALA A 22 2.904 -2.433 5.390 1.00 0.00 C ATOM 384 C ALA A 22 3.704 -3.217 4.341 1.00 0.00 C ATOM 385 O ALA A 22 4.640 -3.939 4.675 1.00 0.00 O ATOM 386 CB ALA A 22 2.132 -3.406 6.268 1.00 0.00 C ATOM 0 H ALA A 22 1.080 -1.825 4.510 1.00 0.00 H new ATOM 0 HA ALA A 22 3.636 -1.869 5.968 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.819 -4.142 6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.648 -2.860 7.078 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.376 -3.914 5.670 1.00 0.00 H new ATOM 392 N HIS A 23 3.333 -3.090 3.088 1.00 0.00 N ATOM 393 CA HIS A 23 4.004 -3.819 2.012 1.00 0.00 C ATOM 394 C HIS A 23 5.397 -3.277 1.768 1.00 0.00 C ATOM 395 O HIS A 23 6.175 -3.886 1.052 1.00 0.00 O ATOM 396 CB HIS A 23 3.184 -3.852 0.701 1.00 0.00 C ATOM 397 CG HIS A 23 3.254 -2.620 -0.161 1.00 0.00 C ATOM 398 ND1 HIS A 23 2.811 -2.605 -1.470 1.00 0.00 N ATOM 399 CD2 HIS A 23 3.701 -1.366 0.091 1.00 0.00 C ATOM 400 CE1 HIS A 23 2.983 -1.401 -1.981 1.00 0.00 C ATOM 401 NE2 HIS A 23 3.522 -0.628 -1.058 1.00 0.00 N ATOM 0 H HIS A 23 2.569 -2.489 2.778 1.00 0.00 H new ATOM 0 HA HIS A 23 4.090 -4.852 2.350 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.520 -4.703 0.109 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.140 -4.033 0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 23 4.120 -1.011 1.021 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.726 -1.099 -2.986 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.766 0.355 -1.176 1.00 0.00 H new ATOM 410 N VAL A 24 5.721 -2.147 2.384 1.00 0.00 N ATOM 411 CA VAL A 24 7.048 -1.560 2.235 1.00 0.00 C ATOM 412 C VAL A 24 8.115 -2.516 2.753 1.00 0.00 C ATOM 413 O VAL A 24 9.231 -2.533 2.255 1.00 0.00 O ATOM 414 CB VAL A 24 7.176 -0.201 2.955 1.00 0.00 C ATOM 415 CG1 VAL A 24 6.547 0.903 2.120 1.00 0.00 C ATOM 416 CG2 VAL A 24 6.540 -0.258 4.338 1.00 0.00 C ATOM 0 H VAL A 24 5.089 -1.621 2.988 1.00 0.00 H new ATOM 0 HA VAL A 24 7.196 -1.385 1.169 1.00 0.00 H new ATOM 0 HB VAL A 24 8.236 0.021 3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.646 1.855 2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.053 0.963 1.156 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.491 0.683 1.962 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.643 0.711 4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.483 -0.506 4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.039 -1.020 4.937 1.00 0.00 H new ATOM 426 N ALA A 25 7.758 -3.323 3.745 1.00 0.00 N ATOM 427 CA ALA A 25 8.690 -4.294 4.313 1.00 0.00 C ATOM 428 C ALA A 25 9.134 -5.302 3.253 1.00 0.00 C ATOM 429 O ALA A 25 10.181 -5.934 3.377 1.00 0.00 O ATOM 430 CB ALA A 25 8.052 -5.012 5.493 1.00 0.00 C ATOM 0 H ALA A 25 6.832 -3.326 4.173 1.00 0.00 H new ATOM 0 HA ALA A 25 9.571 -3.758 4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.758 -5.732 5.906 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.785 -4.285 6.260 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.155 -5.534 5.160 1.00 0.00 H new ATOM 436 N LYS A 26 8.316 -5.449 2.218 1.00 0.00 N ATOM 437 CA LYS A 26 8.599 -6.377 1.125 1.00 0.00 C ATOM 438 C LYS A 26 9.138 -5.627 -0.094 1.00 0.00 C ATOM 439 O LYS A 26 10.173 -5.975 -0.658 1.00 0.00 O ATOM 440 CB LYS A 26 7.316 -7.106 0.731 1.00 0.00 C ATOM 441 CG LYS A 26 6.527 -7.649 1.911 1.00 0.00 C ATOM 442 CD LYS A 26 5.165 -8.164 1.474 1.00 0.00 C ATOM 443 CE LYS A 26 5.291 -9.235 0.400 1.00 0.00 C ATOM 444 NZ LYS A 26 3.962 -9.694 -0.086 1.00 0.00 N ATOM 0 H LYS A 26 7.443 -4.933 2.111 1.00 0.00 H new ATOM 0 HA LYS A 26 9.350 -7.091 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.681 -6.424 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.569 -7.931 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.087 -8.454 2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.399 -6.865 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.636 -8.572 2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.566 -7.336 1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.868 -8.843 -0.438 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.845 -10.085 0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.092 -10.423 -0.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.421 -10.092 0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.443 -8.888 -0.490 1.00 0.00 H new ATOM 458 N ASP A 27 8.399 -4.600 -0.488 1.00 0.00 N ATOM 459 CA ASP A 27 8.730 -3.766 -1.633 1.00 0.00 C ATOM 460 C ASP A 27 10.052 -3.041 -1.430 1.00 0.00 C ATOM 461 O ASP A 27 10.670 -2.576 -2.386 1.00 0.00 O ATOM 462 CB ASP A 27 7.609 -2.749 -1.871 1.00 0.00 C ATOM 463 CG ASP A 27 7.844 -1.901 -3.106 1.00 0.00 C ATOM 464 OD1 ASP A 27 7.937 -2.475 -4.211 1.00 0.00 O ATOM 465 OD2 ASP A 27 7.919 -0.660 -2.969 1.00 0.00 O ATOM 0 H ASP A 27 7.541 -4.319 -0.014 1.00 0.00 H new ATOM 0 HA ASP A 27 8.833 -4.412 -2.505 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.660 -3.276 -1.972 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.522 -2.100 -1.000 1.00 0.00 H new ATOM 470 N THR A 28 10.475 -2.932 -0.177 1.00 0.00 N ATOM 471 CA THR A 28 11.717 -2.245 0.147 1.00 0.00 C ATOM 472 C THR A 28 12.890 -2.796 -0.660 1.00 0.00 C ATOM 473 O THR A 28 13.738 -2.036 -1.093 1.00 0.00 O ATOM 474 CB THR A 28 12.056 -2.317 1.654 1.00 0.00 C ATOM 475 OG1 THR A 28 13.254 -1.581 1.928 1.00 0.00 O ATOM 476 CG2 THR A 28 12.229 -3.759 2.116 1.00 0.00 C ATOM 0 H THR A 28 9.977 -3.310 0.629 1.00 0.00 H new ATOM 0 HA THR A 28 11.557 -1.200 -0.119 1.00 0.00 H new ATOM 0 HB THR A 28 11.223 -1.877 2.202 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.458 -1.632 2.885 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.467 -3.774 3.180 1.00 0.00 H new ATOM 0 HG22 THR A 28 11.305 -4.310 1.943 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.040 -4.226 1.556 1.00 0.00 H new ATOM 484 N ALA A 29 12.942 -4.111 -0.853 1.00 0.00 N ATOM 485 CA ALA A 29 14.040 -4.722 -1.606 1.00 0.00 C ATOM 486 C ALA A 29 13.624 -5.097 -3.027 1.00 0.00 C ATOM 487 O ALA A 29 14.282 -5.903 -3.683 1.00 0.00 O ATOM 488 CB ALA A 29 14.572 -5.940 -0.868 1.00 0.00 C ATOM 0 H ALA A 29 12.246 -4.770 -0.504 1.00 0.00 H new ATOM 0 HA ALA A 29 14.833 -3.979 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.387 -6.384 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.938 -5.639 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.772 -6.671 -0.749 1.00 0.00 H new ATOM 494 N VAL A 30 12.545 -4.497 -3.506 1.00 0.00 N ATOM 495 CA VAL A 30 12.069 -4.759 -4.858 1.00 0.00 C ATOM 496 C VAL A 30 12.724 -3.793 -5.835 1.00 0.00 C ATOM 497 O VAL A 30 13.202 -4.190 -6.896 1.00 0.00 O ATOM 498 CB VAL A 30 10.531 -4.649 -4.957 1.00 0.00 C ATOM 499 CG1 VAL A 30 10.066 -4.745 -6.406 1.00 0.00 C ATOM 500 CG2 VAL A 30 9.873 -5.733 -4.115 1.00 0.00 C ATOM 0 H VAL A 30 11.983 -3.827 -2.981 1.00 0.00 H new ATOM 0 HA VAL A 30 12.344 -5.782 -5.114 1.00 0.00 H new ATOM 0 HB VAL A 30 10.233 -3.673 -4.573 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.980 -4.665 -6.446 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.511 -3.936 -6.985 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.374 -5.703 -6.824 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.789 -5.646 -4.192 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.185 -6.713 -4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.173 -5.617 -3.074 1.00 0.00 H new ATOM 510 N ILE A 31 12.751 -2.521 -5.459 1.00 0.00 N ATOM 511 CA ILE A 31 13.355 -1.489 -6.289 1.00 0.00 C ATOM 512 C ILE A 31 14.318 -0.633 -5.476 1.00 0.00 C ATOM 513 O ILE A 31 15.419 -0.349 -5.923 1.00 0.00 O ATOM 514 CB ILE A 31 12.287 -0.584 -6.941 1.00 0.00 C ATOM 515 CG1 ILE A 31 11.350 -1.420 -7.818 1.00 0.00 C ATOM 516 CG2 ILE A 31 12.950 0.518 -7.763 1.00 0.00 C ATOM 517 CD1 ILE A 31 10.223 -0.623 -8.441 1.00 0.00 C ATOM 0 H ILE A 31 12.360 -2.179 -4.581 1.00 0.00 H new ATOM 0 HA ILE A 31 13.906 -1.998 -7.080 1.00 0.00 H new ATOM 0 HB ILE A 31 11.698 -0.115 -6.153 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.932 -1.889 -8.611 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.925 -2.223 -7.216 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.183 1.146 -8.215 1.00 0.00 H new ATOM 0 HG22 ILE A 31 13.581 1.126 -7.115 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.561 0.070 -8.547 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.603 -1.283 -9.047 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.616 -0.175 -7.654 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.639 0.164 -9.071 1.00 0.00 H new ATOM 529 N ALA A 32 13.905 -0.224 -4.283 1.00 0.00 N ATOM 530 CA ALA A 32 14.756 0.602 -3.431 1.00 0.00 C ATOM 531 C ALA A 32 16.084 -0.098 -3.143 1.00 0.00 C ATOM 532 O ALA A 32 17.132 0.307 -3.636 1.00 0.00 O ATOM 533 CB ALA A 32 14.037 0.943 -2.132 1.00 0.00 C ATOM 0 H ALA A 32 12.993 -0.448 -3.884 1.00 0.00 H new ATOM 0 HA ALA A 32 14.972 1.529 -3.962 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.685 1.559 -1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.121 1.491 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.789 0.024 -1.601 1.00 0.00 H new ATOM 539 N GLY A 33 16.026 -1.159 -2.360 1.00 0.00 N ATOM 540 CA GLY A 33 17.209 -1.918 -2.020 1.00 0.00 C ATOM 541 C GLY A 33 17.526 -2.982 -3.047 1.00 0.00 C ATOM 542 O GLY A 33 18.018 -4.055 -2.703 1.00 0.00 O ATOM 0 H GLY A 33 15.164 -1.515 -1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 33 18.058 -1.241 -1.929 1.00 0.00 H new ATOM 0 HA3 GLY A 33 17.069 -2.387 -1.046 1.00 0.00 H new ATOM 546 N SER A 34 17.252 -2.688 -4.311 1.00 0.00 N ATOM 547 CA SER A 34 17.522 -3.635 -5.382 1.00 0.00 C ATOM 548 C SER A 34 17.512 -2.926 -6.734 1.00 0.00 C ATOM 549 O SER A 34 17.142 -3.501 -7.756 1.00 0.00 O ATOM 550 CB SER A 34 16.492 -4.769 -5.357 1.00 0.00 C ATOM 551 OG SER A 34 16.935 -5.880 -6.115 1.00 0.00 O ATOM 0 H SER A 34 16.845 -1.805 -4.618 1.00 0.00 H new ATOM 0 HA SER A 34 18.512 -4.065 -5.229 1.00 0.00 H new ATOM 0 HB2 SER A 34 16.311 -5.077 -4.327 1.00 0.00 H new ATOM 0 HB3 SER A 34 15.542 -4.410 -5.754 1.00 0.00 H new ATOM 0 HG SER A 34 17.233 -5.576 -6.998 1.00 0.00 H new ATOM 557 N GLY A 35 17.938 -1.667 -6.723 1.00 0.00 N ATOM 558 CA GLY A 35 17.987 -0.885 -7.940 1.00 0.00 C ATOM 559 C GLY A 35 18.345 0.560 -7.670 1.00 0.00 C ATOM 560 O GLY A 35 19.399 1.025 -8.074 1.00 0.00 O ATOM 0 H GLY A 35 18.251 -1.174 -5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.719 -1.319 -8.621 1.00 0.00 H new ATOM 0 HA3 GLY A 35 17.020 -0.932 -8.440 1.00 0.00 H new ATOM 564 N ALA A 36 17.465 1.267 -6.974 1.00 0.00 N ATOM 565 CA ALA A 36 17.682 2.668 -6.639 1.00 0.00 C ATOM 566 C ALA A 36 18.927 2.841 -5.775 1.00 0.00 C ATOM 567 O ALA A 36 19.684 3.795 -5.938 1.00 0.00 O ATOM 568 CB ALA A 36 16.459 3.232 -5.927 1.00 0.00 C ATOM 0 H ALA A 36 16.584 0.888 -6.627 1.00 0.00 H new ATOM 0 HA ALA A 36 17.838 3.219 -7.566 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.632 4.280 -5.681 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.589 3.151 -6.579 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.280 2.669 -5.011 1.00 0.00 H new ATOM 574 N ALA A 37 19.126 1.912 -4.850 1.00 0.00 N ATOM 575 CA ALA A 37 20.275 1.958 -3.955 1.00 0.00 C ATOM 576 C ALA A 37 21.558 1.570 -4.684 1.00 0.00 C ATOM 577 O ALA A 37 22.641 2.054 -4.357 1.00 0.00 O ATOM 578 CB ALA A 37 20.049 1.043 -2.759 1.00 0.00 C ATOM 0 H ALA A 37 18.506 1.116 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 37 20.386 2.983 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 37 20.915 1.087 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 37 19.161 1.367 -2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 37 19.909 0.019 -3.106 1.00 0.00 H new ATOM 584 N VAL A 38 21.427 0.684 -5.665 1.00 0.00 N ATOM 585 CA VAL A 38 22.575 0.213 -6.435 1.00 0.00 C ATOM 586 C VAL A 38 23.070 1.278 -7.401 1.00 0.00 C ATOM 587 O VAL A 38 24.251 1.583 -7.443 1.00 0.00 O ATOM 588 CB VAL A 38 22.236 -1.050 -7.244 1.00 0.00 C ATOM 589 CG1 VAL A 38 23.507 -1.697 -7.781 1.00 0.00 C ATOM 590 CG2 VAL A 38 21.434 -2.033 -6.404 1.00 0.00 C ATOM 0 H VAL A 38 20.536 0.276 -5.947 1.00 0.00 H new ATOM 0 HA VAL A 38 23.355 -0.018 -5.709 1.00 0.00 H new ATOM 0 HB VAL A 38 21.619 -0.758 -8.094 1.00 0.00 H new ATOM 0 HG11 VAL A 38 23.248 -2.589 -8.351 1.00 0.00 H new ATOM 0 HG12 VAL A 38 24.029 -0.992 -8.428 1.00 0.00 H new ATOM 0 HG13 VAL A 38 24.154 -1.973 -6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 38 21.206 -2.918 -6.998 1.00 0.00 H new ATOM 0 HG22 VAL A 38 22.016 -2.323 -5.529 1.00 0.00 H new ATOM 0 HG23 VAL A 38 20.505 -1.563 -6.082 1.00 0.00 H new ATOM 600 N VAL A 39 22.155 1.835 -8.181 1.00 0.00 N ATOM 601 CA VAL A 39 22.506 2.862 -9.151 1.00 0.00 C ATOM 602 C VAL A 39 23.169 4.040 -8.452 1.00 0.00 C ATOM 603 O VAL A 39 24.084 4.664 -8.988 1.00 0.00 O ATOM 604 CB VAL A 39 21.276 3.343 -9.953 1.00 0.00 C ATOM 605 CG1 VAL A 39 20.695 2.198 -10.773 1.00 0.00 C ATOM 606 CG2 VAL A 39 20.216 3.936 -9.032 1.00 0.00 C ATOM 0 H VAL A 39 21.164 1.593 -8.161 1.00 0.00 H new ATOM 0 HA VAL A 39 23.207 2.419 -9.858 1.00 0.00 H new ATOM 0 HB VAL A 39 21.603 4.128 -10.635 1.00 0.00 H new ATOM 0 HG11 VAL A 39 19.829 2.553 -11.332 1.00 0.00 H new ATOM 0 HG12 VAL A 39 21.449 1.829 -11.468 1.00 0.00 H new ATOM 0 HG13 VAL A 39 20.390 1.391 -10.106 1.00 0.00 H new ATOM 0 HG21 VAL A 39 19.363 4.266 -9.624 1.00 0.00 H new ATOM 0 HG22 VAL A 39 19.891 3.180 -8.317 1.00 0.00 H new ATOM 0 HG23 VAL A 39 20.635 4.787 -8.495 1.00 0.00 H new ATOM 616 N ALA A 40 22.708 4.323 -7.240 1.00 0.00 N ATOM 617 CA ALA A 40 23.263 5.406 -6.443 1.00 0.00 C ATOM 618 C ALA A 40 24.599 4.987 -5.829 1.00 0.00 C ATOM 619 O ALA A 40 25.428 5.830 -5.494 1.00 0.00 O ATOM 620 CB ALA A 40 22.283 5.826 -5.360 1.00 0.00 C ATOM 0 H ALA A 40 21.948 3.815 -6.788 1.00 0.00 H new ATOM 0 HA ALA A 40 23.439 6.261 -7.096 1.00 0.00 H new ATOM 0 HB1 ALA A 40 22.715 6.637 -4.773 1.00 0.00 H new ATOM 0 HB2 ALA A 40 21.355 6.165 -5.821 1.00 0.00 H new ATOM 0 HB3 ALA A 40 22.075 4.977 -4.708 1.00 0.00 H new ATOM 626 N ALA A 41 24.793 3.679 -5.672 1.00 0.00 N ATOM 627 CA ALA A 41 26.026 3.153 -5.091 1.00 0.00 C ATOM 628 C ALA A 41 27.156 3.110 -6.120 1.00 0.00 C ATOM 629 O ALA A 41 28.194 3.747 -5.940 1.00 0.00 O ATOM 630 CB ALA A 41 25.786 1.766 -4.509 1.00 0.00 C ATOM 0 H ALA A 41 24.114 2.966 -5.938 1.00 0.00 H new ATOM 0 HA ALA A 41 26.331 3.826 -4.290 1.00 0.00 H new ATOM 0 HB1 ALA A 41 26.713 1.386 -4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 41 25.023 1.824 -3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 41 25.450 1.094 -5.298 1.00 0.00 H new ATOM 636 N THR A 42 26.947 2.358 -7.195 1.00 0.00 N ATOM 637 CA THR A 42 27.934 2.218 -8.256 1.00 0.00 C ATOM 638 C THR A 42 27.262 1.748 -9.547 1.00 0.00 C ATOM 639 O THR A 42 26.481 0.773 -9.486 1.00 0.00 O ATOM 640 CB THR A 42 29.037 1.209 -7.866 1.00 0.00 C ATOM 641 OG1 THR A 42 29.690 1.628 -6.660 1.00 0.00 O ATOM 642 CG2 THR A 42 30.070 1.065 -8.976 1.00 0.00 C ATOM 643 OXT THR A 42 27.515 2.362 -10.605 1.00 0.00 O ATOM 0 H THR A 42 26.089 1.829 -7.354 1.00 0.00 H new ATOM 0 HA THR A 42 28.390 3.196 -8.411 1.00 0.00 H new ATOM 0 HB THR A 42 28.560 0.242 -7.707 1.00 0.00 H new ATOM 0 HG1 THR A 42 29.442 2.554 -6.459 1.00 0.00 H new ATOM 0 HG21 THR A 42 30.833 0.348 -8.672 1.00 0.00 H new ATOM 0 HG22 THR A 42 29.581 0.712 -9.884 1.00 0.00 H new ATOM 0 HG23 THR A 42 30.536 2.032 -9.167 1.00 0.00 H new TER 651 THR A 42