USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=11 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+ 171:sc=-0.00764 (180deg=-0.136) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.402 F(o=-2.9,f=-0.4) USER MOD Single : A 8 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.4!) USER MOD Single : A 9 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 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00444) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc=-0.00638 (180deg=-0.0854) USER MOD Single : A 16 HIS : no HD1:sc= -0.281 K(o=-0.28,f=-2.5!) USER MOD Single : A 17 THR OG1 : rot 67:sc= 0.422 USER MOD Single : A 19 SER OG : rot 74:sc= 0.756 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 23 HIS : no HD1:sc= -5.78! C(o=-5.8!,f=-7.9!) USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0.73 (180deg=0.422) 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 -77:sc= 0.929 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -31.100 -6.178 2.333 1.00 0.00 N ATOM 2 CA ARG A 1 -30.306 -7.437 2.338 1.00 0.00 C ATOM 3 C ARG A 1 -29.163 -7.377 1.327 1.00 0.00 C ATOM 4 O ARG A 1 -28.916 -8.332 0.593 1.00 0.00 O ATOM 5 CB ARG A 1 -31.241 -8.610 2.017 1.00 0.00 C ATOM 6 CG ARG A 1 -31.910 -8.516 0.650 1.00 0.00 C ATOM 7 CD ARG A 1 -32.764 -9.743 0.372 1.00 0.00 C ATOM 8 NE ARG A 1 -33.874 -9.865 1.317 1.00 0.00 N ATOM 9 CZ ARG A 1 -34.968 -9.107 1.287 1.00 0.00 C ATOM 10 NH1 ARG A 1 -35.162 -8.248 0.296 1.00 0.00 N ATOM 11 NH2 ARG A 1 -35.884 -9.230 2.236 1.00 0.00 N ATOM 0 H1 ARG A 1 -31.954 -6.304 2.914 1.00 0.00 H new ATOM 0 H2 ARG A 1 -30.526 -5.404 2.724 1.00 0.00 H new ATOM 0 H3 ARG A 1 -31.376 -5.945 1.358 1.00 0.00 H new ATOM 0 HA ARG A 1 -29.861 -7.573 3.324 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -30.672 -9.539 2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -32.013 -8.666 2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -32.530 -7.620 0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -31.149 -8.416 -0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -33.157 -9.689 -0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -32.142 -10.637 0.426 1.00 0.00 H new ATOM 0 HE ARG A 1 -33.805 -10.576 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -34.471 -8.165 -0.450 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -36.002 -7.670 0.279 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -35.751 -9.905 2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -36.722 -8.650 2.214 1.00 0.00 H new ATOM 27 N GLY A 2 -28.464 -6.250 1.296 1.00 0.00 N ATOM 28 CA GLY A 2 -27.357 -6.093 0.372 1.00 0.00 C ATOM 29 C GLY A 2 -26.523 -4.872 0.691 1.00 0.00 C ATOM 30 O GLY A 2 -26.146 -4.121 -0.200 1.00 0.00 O ATOM 0 H GLY A 2 -28.643 -5.443 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -26.727 -6.982 0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -27.742 -6.014 -0.645 1.00 0.00 H new ATOM 34 N PHE A 3 -26.241 -4.676 1.972 1.00 0.00 N ATOM 35 CA PHE A 3 -25.444 -3.535 2.415 1.00 0.00 C ATOM 36 C PHE A 3 -23.957 -3.781 2.163 1.00 0.00 C ATOM 37 O PHE A 3 -23.166 -2.844 2.056 1.00 0.00 O ATOM 38 CB PHE A 3 -25.703 -3.249 3.901 1.00 0.00 C ATOM 39 CG PHE A 3 -25.436 -4.416 4.815 1.00 0.00 C ATOM 40 CD1 PHE A 3 -24.142 -4.735 5.202 1.00 0.00 C ATOM 41 CD2 PHE A 3 -26.482 -5.194 5.290 1.00 0.00 C ATOM 42 CE1 PHE A 3 -23.899 -5.803 6.044 1.00 0.00 C ATOM 43 CE2 PHE A 3 -26.243 -6.264 6.131 1.00 0.00 C ATOM 44 CZ PHE A 3 -24.950 -6.569 6.509 1.00 0.00 C ATOM 0 H PHE A 3 -26.551 -5.291 2.724 1.00 0.00 H new ATOM 0 HA PHE A 3 -25.743 -2.661 1.837 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -25.080 -2.410 4.211 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -26.740 -2.937 4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -23.315 -4.141 4.841 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -27.495 -4.960 4.999 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.887 -6.039 6.339 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -27.067 -6.862 6.493 1.00 0.00 H new ATOM 0 HZ PHE A 3 -24.761 -7.405 7.167 1.00 0.00 H new ATOM 54 N ARG A 4 -23.587 -5.052 2.078 1.00 0.00 N ATOM 55 CA ARG A 4 -22.202 -5.441 1.854 1.00 0.00 C ATOM 56 C ARG A 4 -21.654 -4.872 0.545 1.00 0.00 C ATOM 57 O ARG A 4 -20.448 -4.801 0.364 1.00 0.00 O ATOM 58 CB ARG A 4 -22.078 -6.965 1.856 1.00 0.00 C ATOM 59 CG ARG A 4 -20.642 -7.457 1.804 1.00 0.00 C ATOM 60 CD ARG A 4 -20.561 -8.971 1.917 1.00 0.00 C ATOM 61 NE ARG A 4 -19.179 -9.445 1.871 1.00 0.00 N ATOM 62 CZ ARG A 4 -18.422 -9.443 0.775 1.00 0.00 C ATOM 63 NH1 ARG A 4 -18.936 -9.103 -0.399 1.00 0.00 N ATOM 64 NH2 ARG A 4 -17.151 -9.805 0.853 1.00 0.00 N ATOM 0 H ARG A 4 -24.233 -5.837 2.162 1.00 0.00 H new ATOM 0 HA ARG A 4 -21.608 -5.026 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.556 -7.359 2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -22.622 -7.367 1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -20.181 -7.137 0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -20.072 -7.001 2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -21.024 -9.291 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -21.129 -9.427 1.106 1.00 0.00 H new ATOM 0 HE ARG A 4 -18.768 -9.800 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.919 -8.840 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -18.348 -9.104 -1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -16.754 -10.084 1.750 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.568 -9.805 0.016 1.00 0.00 H new ATOM 78 N LYS A 5 -22.536 -4.486 -0.369 1.00 0.00 N ATOM 79 CA LYS A 5 -22.106 -3.947 -1.661 1.00 0.00 C ATOM 80 C LYS A 5 -21.143 -2.766 -1.504 1.00 0.00 C ATOM 81 O LYS A 5 -20.093 -2.733 -2.148 1.00 0.00 O ATOM 82 CB LYS A 5 -23.314 -3.534 -2.509 1.00 0.00 C ATOM 83 CG LYS A 5 -24.188 -2.464 -1.870 1.00 0.00 C ATOM 84 CD LYS A 5 -25.340 -2.057 -2.781 1.00 0.00 C ATOM 85 CE LYS A 5 -26.209 -3.244 -3.175 1.00 0.00 C ATOM 86 NZ LYS A 5 -27.338 -2.839 -4.058 1.00 0.00 N ATOM 0 H LYS A 5 -23.547 -4.534 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.568 -4.745 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.959 -3.170 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.924 -4.416 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.585 -2.835 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.581 -1.589 -1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.954 -1.311 -2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.941 -1.587 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -25.597 -3.987 -3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -26.603 -3.719 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -27.905 -3.676 -4.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.937 -2.149 -3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -26.962 -2.409 -4.927 1.00 0.00 H new ATOM 100 N HIS A 6 -21.491 -1.793 -0.660 1.00 0.00 N ATOM 101 CA HIS A 6 -20.618 -0.638 -0.476 1.00 0.00 C ATOM 102 C HIS A 6 -19.376 -1.023 0.314 1.00 0.00 C ATOM 103 O HIS A 6 -18.338 -0.390 0.182 1.00 0.00 O ATOM 104 CB HIS A 6 -21.348 0.568 0.154 1.00 0.00 C ATOM 105 CG HIS A 6 -21.688 0.474 1.618 1.00 0.00 C ATOM 106 ND1 HIS A 6 -21.583 -0.537 2.517 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -22.226 1.537 2.313 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -22.052 -0.066 3.718 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -22.435 1.186 3.567 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.348 -1.781 -0.107 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.303 -0.312 -1.467 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.729 1.453 0.006 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -22.273 0.730 -0.399 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.443 2.509 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.099 -0.630 4.638 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.827 1.782 4.296 1.00 0.00 H new ATOM 118 N PHE A 7 -19.483 -2.086 1.107 1.00 0.00 N ATOM 119 CA PHE A 7 -18.355 -2.569 1.892 1.00 0.00 C ATOM 120 C PHE A 7 -17.311 -3.192 0.975 1.00 0.00 C ATOM 121 O PHE A 7 -16.129 -2.898 1.080 1.00 0.00 O ATOM 122 CB PHE A 7 -18.821 -3.592 2.933 1.00 0.00 C ATOM 123 CG PHE A 7 -17.701 -4.192 3.740 1.00 0.00 C ATOM 124 CD1 PHE A 7 -16.765 -3.381 4.365 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.583 -5.567 3.871 1.00 0.00 C ATOM 126 CE1 PHE A 7 -15.735 -3.932 5.104 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.556 -6.123 4.609 1.00 0.00 C ATOM 128 CZ PHE A 7 -15.630 -5.305 5.226 1.00 0.00 C ATOM 0 H PHE A 7 -20.340 -2.628 1.222 1.00 0.00 H new ATOM 0 HA PHE A 7 -17.909 -1.723 2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.527 -3.111 3.610 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.360 -4.392 2.426 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -16.842 -2.308 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.303 -6.212 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.012 -3.290 5.586 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.477 -7.196 4.703 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.825 -5.737 5.803 1.00 0.00 H new ATOM 138 N ASN A 8 -17.771 -4.041 0.063 1.00 0.00 N ATOM 139 CA ASN A 8 -16.896 -4.701 -0.892 1.00 0.00 C ATOM 140 C ASN A 8 -16.209 -3.661 -1.756 1.00 0.00 C ATOM 141 O ASN A 8 -15.050 -3.817 -2.125 1.00 0.00 O ATOM 142 CB ASN A 8 -17.685 -5.675 -1.769 1.00 0.00 C ATOM 143 CG ASN A 8 -16.797 -6.406 -2.760 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.884 -7.133 -2.372 1.00 0.00 O ATOM 145 ND2 ASN A 8 -17.057 -6.216 -4.046 1.00 0.00 N ATOM 0 H ASN A 8 -18.756 -4.289 -0.033 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.145 -5.269 -0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.193 -6.402 -1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.458 -5.129 -2.311 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -16.490 -6.681 -4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.824 -5.605 -4.326 1.00 0.00 H new ATOM 152 N LYS A 9 -16.936 -2.586 -2.058 1.00 0.00 N ATOM 153 CA LYS A 9 -16.398 -1.498 -2.861 1.00 0.00 C ATOM 154 C LYS A 9 -15.186 -0.916 -2.158 1.00 0.00 C ATOM 155 O LYS A 9 -14.180 -0.583 -2.789 1.00 0.00 O ATOM 156 CB LYS A 9 -17.455 -0.417 -3.072 1.00 0.00 C ATOM 157 CG LYS A 9 -17.002 0.715 -3.980 1.00 0.00 C ATOM 158 CD LYS A 9 -18.053 1.810 -4.066 1.00 0.00 C ATOM 159 CE LYS A 9 -19.378 1.281 -4.596 1.00 0.00 C ATOM 160 NZ LYS A 9 -20.431 2.333 -4.605 1.00 0.00 N ATOM 0 H LYS A 9 -17.901 -2.449 -1.756 1.00 0.00 H new ATOM 0 HA LYS A 9 -16.105 -1.882 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.349 -0.874 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.736 -0.003 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.068 1.133 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.798 0.325 -4.977 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.205 2.247 -3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.694 2.608 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.238 0.899 -5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.707 0.443 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -21.318 1.933 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.583 2.680 -3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -20.129 3.121 -5.212 1.00 0.00 H new ATOM 174 N LEU A 10 -15.281 -0.829 -0.836 1.00 0.00 N ATOM 175 CA LEU A 10 -14.181 -0.333 -0.042 1.00 0.00 C ATOM 176 C LEU A 10 -13.072 -1.340 -0.124 1.00 0.00 C ATOM 177 O LEU A 10 -11.977 -0.994 -0.450 1.00 0.00 O ATOM 178 CB LEU A 10 -14.569 -0.149 1.424 1.00 0.00 C ATOM 179 CG LEU A 10 -15.904 0.541 1.659 1.00 0.00 C ATOM 180 CD1 LEU A 10 -16.183 0.668 3.147 1.00 0.00 C ATOM 181 CD2 LEU A 10 -15.935 1.903 0.980 1.00 0.00 C ATOM 0 H LEU A 10 -16.107 -1.096 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.880 0.641 -0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.595 -1.128 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -13.788 0.427 1.920 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.690 -0.071 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -17.142 1.164 3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.213 -0.324 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.394 1.255 3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -16.899 2.378 1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.140 2.529 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.788 1.778 -0.093 1.00 0.00 H new ATOM 193 N VAL A 11 -13.416 -2.592 0.163 1.00 0.00 N ATOM 194 CA VAL A 11 -12.491 -3.722 0.139 1.00 0.00 C ATOM 195 C VAL A 11 -11.655 -3.776 -1.137 1.00 0.00 C ATOM 196 O VAL A 11 -10.486 -4.140 -1.095 1.00 0.00 O ATOM 197 CB VAL A 11 -13.261 -5.043 0.322 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.331 -6.243 0.201 1.00 0.00 C ATOM 199 CG2 VAL A 11 -13.974 -5.046 1.669 1.00 0.00 C ATOM 0 H VAL A 11 -14.366 -2.856 0.424 1.00 0.00 H new ATOM 0 HA VAL A 11 -11.798 -3.581 0.968 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.005 -5.122 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.903 -7.161 0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.866 -6.245 -0.785 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.557 -6.183 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.517 -5.983 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.241 -4.944 2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -14.675 -4.213 1.711 1.00 0.00 H new ATOM 209 N LYS A 12 -12.245 -3.411 -2.267 1.00 0.00 N ATOM 210 CA LYS A 12 -11.514 -3.423 -3.532 1.00 0.00 C ATOM 211 C LYS A 12 -10.263 -2.554 -3.416 1.00 0.00 C ATOM 212 O LYS A 12 -9.214 -2.868 -3.976 1.00 0.00 O ATOM 213 CB LYS A 12 -12.401 -2.928 -4.680 1.00 0.00 C ATOM 214 CG LYS A 12 -13.619 -3.802 -4.965 1.00 0.00 C ATOM 215 CD LYS A 12 -13.238 -5.257 -5.218 1.00 0.00 C ATOM 216 CE LYS A 12 -13.237 -6.077 -3.934 1.00 0.00 C ATOM 217 NZ LYS A 12 -12.669 -7.437 -4.143 1.00 0.00 N ATOM 0 H LYS A 12 -13.216 -3.106 -2.337 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.218 -4.449 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.741 -1.918 -4.450 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.798 -2.862 -5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.307 -3.750 -4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.149 -3.411 -5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.938 -5.697 -5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.250 -5.299 -5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.659 -5.556 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.256 -6.163 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.687 -7.962 -3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.235 -7.945 -4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.688 -7.356 -4.477 1.00 0.00 H new ATOM 231 N LYS A 13 -10.395 -1.463 -2.680 1.00 0.00 N ATOM 232 CA LYS A 13 -9.299 -0.529 -2.465 1.00 0.00 C ATOM 233 C LYS A 13 -8.594 -0.798 -1.125 1.00 0.00 C ATOM 234 O LYS A 13 -7.381 -0.661 -1.006 1.00 0.00 O ATOM 235 CB LYS A 13 -9.844 0.904 -2.501 1.00 0.00 C ATOM 236 CG LYS A 13 -8.766 1.976 -2.513 1.00 0.00 C ATOM 237 CD LYS A 13 -7.767 1.759 -3.642 1.00 0.00 C ATOM 238 CE LYS A 13 -8.447 1.684 -5.004 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.098 2.970 -5.380 1.00 0.00 N ATOM 0 H LYS A 13 -11.263 -1.199 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.563 -0.663 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.469 1.022 -3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.487 1.059 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.229 2.957 -2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.241 1.975 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.041 2.572 -3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.213 0.838 -3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.710 1.417 -5.762 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.194 0.891 -4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.518 2.882 -6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.843 3.197 -4.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.388 3.730 -5.385 1.00 0.00 H new ATOM 253 N VAL A 14 -9.381 -1.182 -0.137 1.00 0.00 N ATOM 254 CA VAL A 14 -8.927 -1.476 1.211 1.00 0.00 C ATOM 255 C VAL A 14 -7.929 -2.615 1.217 1.00 0.00 C ATOM 256 O VAL A 14 -6.976 -2.588 1.969 1.00 0.00 O ATOM 257 CB VAL A 14 -10.130 -1.799 2.138 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.708 -2.607 3.357 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.829 -0.516 2.570 1.00 0.00 C ATOM 0 H VAL A 14 -10.387 -1.302 -0.254 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.425 -0.588 1.594 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.828 -2.410 1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.580 -2.811 3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.265 -3.549 3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.976 -2.041 3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.670 -0.761 3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.126 0.117 3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.193 0.014 1.690 1.00 0.00 H new ATOM 269 N LYS A 15 -8.131 -3.604 0.360 1.00 0.00 N ATOM 270 CA LYS A 15 -7.203 -4.722 0.285 1.00 0.00 C ATOM 271 C LYS A 15 -5.820 -4.194 -0.065 1.00 0.00 C ATOM 272 O LYS A 15 -4.807 -4.662 0.455 1.00 0.00 O ATOM 273 CB LYS A 15 -7.661 -5.753 -0.753 1.00 0.00 C ATOM 274 CG LYS A 15 -7.627 -5.247 -2.188 1.00 0.00 C ATOM 275 CD LYS A 15 -8.181 -6.280 -3.158 1.00 0.00 C ATOM 276 CE LYS A 15 -7.406 -7.590 -3.100 1.00 0.00 C ATOM 277 NZ LYS A 15 -5.967 -7.411 -3.443 1.00 0.00 N ATOM 0 H LYS A 15 -8.919 -3.656 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.172 -5.223 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.028 -6.637 -0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.677 -6.067 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.207 -4.327 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.602 -5.001 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.229 -6.468 -2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.144 -5.882 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.489 -8.015 -2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.855 -8.306 -3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.507 -8.342 -3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.886 -6.922 -4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.502 -6.844 -2.705 1.00 0.00 H new ATOM 291 N HIS A 16 -5.795 -3.190 -0.938 1.00 0.00 N ATOM 292 CA HIS A 16 -4.548 -2.565 -1.348 1.00 0.00 C ATOM 293 C HIS A 16 -4.007 -1.703 -0.219 1.00 0.00 C ATOM 294 O HIS A 16 -2.816 -1.694 0.040 1.00 0.00 O ATOM 295 CB HIS A 16 -4.752 -1.705 -2.597 1.00 0.00 C ATOM 296 CG HIS A 16 -3.481 -1.121 -3.135 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.489 -1.884 -3.715 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.037 0.158 -3.173 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.493 -1.100 -4.085 1.00 0.00 C ATOM 300 NE2 HIS A 16 -1.802 0.140 -3.770 1.00 0.00 N ATOM 0 H HIS A 16 -6.628 -2.794 -1.374 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.832 -3.353 -1.583 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.221 -2.310 -3.373 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.444 -0.896 -2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.558 1.029 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.580 -1.422 -4.564 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.217 0.957 -3.942 1.00 0.00 H new ATOM 309 N THR A 17 -4.904 -0.982 0.448 1.00 0.00 N ATOM 310 CA THR A 17 -4.535 -0.108 1.556 1.00 0.00 C ATOM 311 C THR A 17 -3.868 -0.902 2.676 1.00 0.00 C ATOM 312 O THR A 17 -2.838 -0.497 3.211 1.00 0.00 O ATOM 313 CB THR A 17 -5.774 0.624 2.116 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.520 1.224 1.045 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.370 1.700 3.115 1.00 0.00 C ATOM 0 H THR A 17 -5.902 -0.987 0.237 1.00 0.00 H new ATOM 0 HA THR A 17 -3.829 0.628 1.172 1.00 0.00 H new ATOM 0 HB THR A 17 -6.394 -0.112 2.628 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.908 0.521 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.262 2.199 3.493 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.831 1.242 3.945 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.727 2.430 2.623 1.00 0.00 H new ATOM 323 N ILE A 18 -4.455 -2.044 3.008 1.00 0.00 N ATOM 324 CA ILE A 18 -3.928 -2.916 4.047 1.00 0.00 C ATOM 325 C ILE A 18 -2.519 -3.354 3.682 1.00 0.00 C ATOM 326 O ILE A 18 -1.620 -3.369 4.522 1.00 0.00 O ATOM 327 CB ILE A 18 -4.825 -4.163 4.250 1.00 0.00 C ATOM 328 CG1 ILE A 18 -6.219 -3.747 4.734 1.00 0.00 C ATOM 329 CG2 ILE A 18 -4.184 -5.128 5.242 1.00 0.00 C ATOM 330 CD1 ILE A 18 -7.194 -4.902 4.851 1.00 0.00 C ATOM 0 H ILE A 18 -5.307 -2.390 2.566 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.912 -2.355 4.982 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.928 -4.672 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.127 -3.261 5.706 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.627 -3.007 4.045 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.828 -5.998 5.372 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.214 -5.449 4.863 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -4.051 -4.628 6.202 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.158 -4.531 5.199 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.317 -5.374 3.876 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.809 -5.633 5.562 1.00 0.00 H new ATOM 342 N SER A 19 -2.333 -3.690 2.410 1.00 0.00 N ATOM 343 CA SER A 19 -1.030 -4.106 1.923 1.00 0.00 C ATOM 344 C SER A 19 -0.052 -2.946 1.970 1.00 0.00 C ATOM 345 O SER A 19 1.077 -3.120 2.352 1.00 0.00 O ATOM 346 CB SER A 19 -1.120 -4.619 0.485 1.00 0.00 C ATOM 347 OG SER A 19 -2.081 -5.647 0.359 1.00 0.00 O ATOM 0 H SER A 19 -3.068 -3.681 1.702 1.00 0.00 H new ATOM 0 HA SER A 19 -0.679 -4.911 2.569 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.378 -3.795 -0.180 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.145 -4.991 0.169 1.00 0.00 H new ATOM 0 HG SER A 19 -2.981 -5.261 0.400 1.00 0.00 H new ATOM 353 N GLU A 20 -0.507 -1.767 1.567 1.00 0.00 N ATOM 354 CA GLU A 20 0.329 -0.566 1.543 1.00 0.00 C ATOM 355 C GLU A 20 0.977 -0.306 2.894 1.00 0.00 C ATOM 356 O GLU A 20 2.178 -0.052 2.984 1.00 0.00 O ATOM 357 CB GLU A 20 -0.516 0.654 1.152 1.00 0.00 C ATOM 358 CG GLU A 20 -0.880 0.725 -0.327 1.00 0.00 C ATOM 359 CD GLU A 20 0.179 1.410 -1.174 1.00 0.00 C ATOM 360 OE1 GLU A 20 -0.029 1.537 -2.395 1.00 0.00 O ATOM 361 OE2 GLU A 20 1.221 1.816 -0.621 1.00 0.00 O ATOM 0 H GLU A 20 -1.463 -1.613 1.247 1.00 0.00 H new ATOM 0 HA GLU A 20 1.116 -0.730 0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.434 0.647 1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.028 1.559 1.423 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.039 -0.285 -0.704 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.824 1.259 -0.437 1.00 0.00 H new ATOM 368 N THR A 21 0.160 -0.349 3.935 1.00 0.00 N ATOM 369 CA THR A 21 0.619 -0.090 5.292 1.00 0.00 C ATOM 370 C THR A 21 1.819 -0.960 5.684 1.00 0.00 C ATOM 371 O THR A 21 2.737 -0.491 6.352 1.00 0.00 O ATOM 372 CB THR A 21 -0.526 -0.318 6.298 1.00 0.00 C ATOM 373 OG1 THR A 21 -1.737 0.264 5.796 1.00 0.00 O ATOM 374 CG2 THR A 21 -0.196 0.299 7.650 1.00 0.00 C ATOM 0 H THR A 21 -0.835 -0.563 3.865 1.00 0.00 H new ATOM 0 HA THR A 21 0.940 0.951 5.320 1.00 0.00 H new ATOM 0 HB THR A 21 -0.655 -1.393 6.426 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.462 0.115 6.438 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.021 0.124 8.341 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.712 -0.156 8.046 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.043 1.372 7.533 1.00 0.00 H new ATOM 382 N ALA A 22 1.799 -2.227 5.292 1.00 0.00 N ATOM 383 CA ALA A 22 2.879 -3.152 5.639 1.00 0.00 C ATOM 384 C ALA A 22 3.952 -3.260 4.551 1.00 0.00 C ATOM 385 O ALA A 22 5.116 -3.533 4.839 1.00 0.00 O ATOM 386 CB ALA A 22 2.299 -4.531 5.925 1.00 0.00 C ATOM 0 H ALA A 22 1.051 -2.640 4.735 1.00 0.00 H new ATOM 0 HA ALA A 22 3.368 -2.750 6.527 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.105 -5.218 6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.598 -4.465 6.757 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.779 -4.898 5.040 1.00 0.00 H new ATOM 392 N HIS A 23 3.546 -3.077 3.308 1.00 0.00 N ATOM 393 CA HIS A 23 4.446 -3.200 2.168 1.00 0.00 C ATOM 394 C HIS A 23 5.337 -1.977 2.000 1.00 0.00 C ATOM 395 O HIS A 23 6.088 -1.895 1.042 1.00 0.00 O ATOM 396 CB HIS A 23 3.667 -3.524 0.870 1.00 0.00 C ATOM 397 CG HIS A 23 3.170 -2.354 0.050 1.00 0.00 C ATOM 398 ND1 HIS A 23 2.466 -2.526 -1.128 1.00 0.00 N ATOM 399 CD2 HIS A 23 3.288 -1.013 0.213 1.00 0.00 C ATOM 400 CE1 HIS A 23 2.178 -1.348 -1.649 1.00 0.00 C ATOM 401 NE2 HIS A 23 2.665 -0.415 -0.857 1.00 0.00 N ATOM 0 H HIS A 23 2.586 -2.839 3.057 1.00 0.00 H new ATOM 0 HA HIS A 23 5.109 -4.040 2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.309 -4.133 0.234 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.807 -4.139 1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.780 -0.508 1.031 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.636 -1.178 -2.567 1.00 0.00 H new ATOM 0 HE2 HIS A 23 2.592 0.590 -1.013 1.00 0.00 H new ATOM 410 N VAL A 24 5.269 -1.042 2.940 1.00 0.00 N ATOM 411 CA VAL A 24 6.105 0.156 2.878 1.00 0.00 C ATOM 412 C VAL A 24 7.584 -0.205 2.945 1.00 0.00 C ATOM 413 O VAL A 24 8.430 0.517 2.427 1.00 0.00 O ATOM 414 CB VAL A 24 5.786 1.157 4.004 1.00 0.00 C ATOM 415 CG1 VAL A 24 4.452 1.843 3.753 1.00 0.00 C ATOM 416 CG2 VAL A 24 5.794 0.463 5.361 1.00 0.00 C ATOM 0 H VAL A 24 4.650 -1.087 3.749 1.00 0.00 H new ATOM 0 HA VAL A 24 5.881 0.631 1.923 1.00 0.00 H new ATOM 0 HB VAL A 24 6.563 1.922 4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.247 2.546 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.492 2.381 2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.660 1.095 3.713 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.566 1.188 6.142 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.043 -0.327 5.370 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.778 0.031 5.543 1.00 0.00 H new ATOM 426 N ALA A 25 7.891 -1.325 3.586 1.00 0.00 N ATOM 427 CA ALA A 25 9.272 -1.766 3.704 1.00 0.00 C ATOM 428 C ALA A 25 9.824 -2.149 2.336 1.00 0.00 C ATOM 429 O ALA A 25 10.930 -1.758 1.966 1.00 0.00 O ATOM 430 CB ALA A 25 9.377 -2.938 4.671 1.00 0.00 C ATOM 0 H ALA A 25 7.208 -1.940 4.029 1.00 0.00 H new ATOM 0 HA ALA A 25 9.867 -0.942 4.099 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.417 -3.255 4.747 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.018 -2.632 5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.771 -3.767 4.305 1.00 0.00 H new ATOM 436 N LYS A 26 9.038 -2.917 1.585 1.00 0.00 N ATOM 437 CA LYS A 26 9.446 -3.359 0.253 1.00 0.00 C ATOM 438 C LYS A 26 9.314 -2.226 -0.767 1.00 0.00 C ATOM 439 O LYS A 26 10.126 -2.103 -1.682 1.00 0.00 O ATOM 440 CB LYS A 26 8.613 -4.571 -0.195 1.00 0.00 C ATOM 441 CG LYS A 26 7.266 -4.216 -0.811 1.00 0.00 C ATOM 442 CD LYS A 26 6.514 -5.458 -1.273 1.00 0.00 C ATOM 443 CE LYS A 26 5.269 -5.105 -2.082 1.00 0.00 C ATOM 444 NZ LYS A 26 5.601 -4.428 -3.367 1.00 0.00 N ATOM 0 H LYS A 26 8.117 -3.246 1.875 1.00 0.00 H new ATOM 0 HA LYS A 26 10.494 -3.653 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.190 -5.145 -0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.446 -5.219 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.663 -3.676 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.418 -3.546 -1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.176 -6.078 -1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.226 -6.051 -0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.703 -6.014 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.625 -4.456 -1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.723 -4.133 -3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.190 -3.592 -3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.121 -5.086 -3.982 1.00 0.00 H new ATOM 458 N ASP A 27 8.275 -1.413 -0.605 1.00 0.00 N ATOM 459 CA ASP A 27 8.003 -0.296 -1.507 1.00 0.00 C ATOM 460 C ASP A 27 8.472 1.033 -0.922 1.00 0.00 C ATOM 461 O ASP A 27 7.959 2.088 -1.291 1.00 0.00 O ATOM 462 CB ASP A 27 6.499 -0.201 -1.808 1.00 0.00 C ATOM 463 CG ASP A 27 6.005 -1.231 -2.809 1.00 0.00 C ATOM 464 OD1 ASP A 27 4.807 -1.188 -3.160 1.00 0.00 O ATOM 465 OD2 ASP A 27 6.799 -2.089 -3.242 1.00 0.00 O ATOM 0 H ASP A 27 7.599 -1.508 0.153 1.00 0.00 H new ATOM 0 HA ASP A 27 8.557 -0.488 -2.426 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.944 -0.318 -0.877 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.277 0.796 -2.188 1.00 0.00 H new ATOM 470 N THR A 28 9.435 0.990 -0.010 1.00 0.00 N ATOM 471 CA THR A 28 9.935 2.217 0.606 1.00 0.00 C ATOM 472 C THR A 28 10.522 3.146 -0.453 1.00 0.00 C ATOM 473 O THR A 28 10.380 4.367 -0.378 1.00 0.00 O ATOM 474 CB THR A 28 10.998 1.930 1.691 1.00 0.00 C ATOM 475 OG1 THR A 28 11.287 3.129 2.419 1.00 0.00 O ATOM 476 CG2 THR A 28 12.284 1.388 1.081 1.00 0.00 C ATOM 0 H THR A 28 9.881 0.133 0.317 1.00 0.00 H new ATOM 0 HA THR A 28 9.086 2.702 1.087 1.00 0.00 H new ATOM 0 HB THR A 28 10.592 1.175 2.364 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.960 2.940 3.106 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.010 1.197 1.872 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.072 0.459 0.551 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.692 2.119 0.383 1.00 0.00 H new ATOM 484 N ALA A 29 11.177 2.552 -1.446 1.00 0.00 N ATOM 485 CA ALA A 29 11.784 3.309 -2.529 1.00 0.00 C ATOM 486 C ALA A 29 12.103 2.391 -3.701 1.00 0.00 C ATOM 487 O ALA A 29 13.132 2.532 -4.349 1.00 0.00 O ATOM 488 CB ALA A 29 13.045 4.015 -2.045 1.00 0.00 C ATOM 0 H ALA A 29 11.300 1.542 -1.520 1.00 0.00 H new ATOM 0 HA ALA A 29 11.074 4.065 -2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.486 4.577 -2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.791 4.698 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.761 3.276 -1.686 1.00 0.00 H new ATOM 494 N VAL A 30 11.207 1.446 -3.966 1.00 0.00 N ATOM 495 CA VAL A 30 11.398 0.510 -5.068 1.00 0.00 C ATOM 496 C VAL A 30 11.288 1.245 -6.400 1.00 0.00 C ATOM 497 O VAL A 30 12.082 1.020 -7.317 1.00 0.00 O ATOM 498 CB VAL A 30 10.388 -0.663 -5.013 1.00 0.00 C ATOM 499 CG1 VAL A 30 8.952 -0.161 -5.050 1.00 0.00 C ATOM 500 CG2 VAL A 30 10.645 -1.646 -6.148 1.00 0.00 C ATOM 0 H VAL A 30 10.346 1.308 -3.436 1.00 0.00 H new ATOM 0 HA VAL A 30 12.396 0.082 -4.972 1.00 0.00 H new ATOM 0 HB VAL A 30 10.533 -1.183 -4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.269 -1.009 -5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.772 0.490 -4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.785 0.396 -5.972 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.925 -2.463 -6.092 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.539 -1.134 -7.104 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.655 -2.046 -6.061 1.00 0.00 H new ATOM 510 N ILE A 31 10.320 2.155 -6.483 1.00 0.00 N ATOM 511 CA ILE A 31 10.130 2.955 -7.687 1.00 0.00 C ATOM 512 C ILE A 31 11.347 3.849 -7.893 1.00 0.00 C ATOM 513 O ILE A 31 11.844 4.010 -9.009 1.00 0.00 O ATOM 514 CB ILE A 31 8.861 3.842 -7.615 1.00 0.00 C ATOM 515 CG1 ILE A 31 7.602 2.995 -7.386 1.00 0.00 C ATOM 516 CG2 ILE A 31 8.716 4.671 -8.884 1.00 0.00 C ATOM 517 CD1 ILE A 31 7.301 2.720 -5.927 1.00 0.00 C ATOM 0 H ILE A 31 9.658 2.355 -5.733 1.00 0.00 H new ATOM 0 HA ILE A 31 10.005 2.264 -8.521 1.00 0.00 H new ATOM 0 HB ILE A 31 8.974 4.516 -6.766 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.748 3.504 -7.833 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.716 2.045 -7.908 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.820 5.287 -8.815 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.589 5.312 -9.001 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.635 4.007 -9.745 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.397 2.116 -5.850 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.136 2.182 -5.478 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.153 3.664 -5.402 1.00 0.00 H new ATOM 529 N ALA A 32 11.826 4.426 -6.796 1.00 0.00 N ATOM 530 CA ALA A 32 12.989 5.302 -6.832 1.00 0.00 C ATOM 531 C ALA A 32 14.235 4.532 -7.256 1.00 0.00 C ATOM 532 O ALA A 32 15.016 4.998 -8.078 1.00 0.00 O ATOM 533 CB ALA A 32 13.203 5.950 -5.470 1.00 0.00 C ATOM 0 H ALA A 32 11.424 4.301 -5.867 1.00 0.00 H new ATOM 0 HA ALA A 32 12.806 6.085 -7.568 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.075 6.602 -5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.324 6.536 -5.204 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.363 5.176 -4.720 1.00 0.00 H new ATOM 539 N GLY A 33 14.404 3.348 -6.691 1.00 0.00 N ATOM 540 CA GLY A 33 15.547 2.518 -7.011 1.00 0.00 C ATOM 541 C GLY A 33 15.576 2.120 -8.471 1.00 0.00 C ATOM 542 O GLY A 33 16.636 2.102 -9.093 1.00 0.00 O ATOM 0 H GLY A 33 13.763 2.943 -6.009 1.00 0.00 H new ATOM 0 HA2 GLY A 33 16.463 3.054 -6.765 1.00 0.00 H new ATOM 0 HA3 GLY A 33 15.527 1.621 -6.392 1.00 0.00 H new ATOM 546 N SER A 34 14.409 1.798 -9.015 1.00 0.00 N ATOM 547 CA SER A 34 14.301 1.390 -10.412 1.00 0.00 C ATOM 548 C SER A 34 13.735 2.511 -11.283 1.00 0.00 C ATOM 549 O SER A 34 12.715 2.337 -11.950 1.00 0.00 O ATOM 550 CB SER A 34 13.426 0.141 -10.526 1.00 0.00 C ATOM 551 OG SER A 34 13.910 -0.894 -9.686 1.00 0.00 O ATOM 0 H SER A 34 13.523 1.811 -8.510 1.00 0.00 H new ATOM 0 HA SER A 34 15.304 1.163 -10.773 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.399 0.385 -10.254 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.409 -0.203 -11.560 1.00 0.00 H new ATOM 0 HG SER A 34 13.335 -1.682 -9.774 1.00 0.00 H new ATOM 557 N GLY A 35 14.404 3.660 -11.282 1.00 0.00 N ATOM 558 CA GLY A 35 13.950 4.778 -12.093 1.00 0.00 C ATOM 559 C GLY A 35 14.557 6.098 -11.665 1.00 0.00 C ATOM 560 O GLY A 35 15.242 6.761 -12.446 1.00 0.00 O ATOM 0 H GLY A 35 15.248 3.838 -10.738 1.00 0.00 H new ATOM 0 HA2 GLY A 35 14.201 4.589 -13.137 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.864 4.847 -12.034 1.00 0.00 H new ATOM 564 N ALA A 36 14.306 6.478 -10.418 1.00 0.00 N ATOM 565 CA ALA A 36 14.823 7.729 -9.878 1.00 0.00 C ATOM 566 C ALA A 36 16.340 7.700 -9.762 1.00 0.00 C ATOM 567 O ALA A 36 16.992 8.723 -9.921 1.00 0.00 O ATOM 568 CB ALA A 36 14.193 8.028 -8.526 1.00 0.00 C ATOM 0 H ALA A 36 13.746 5.936 -9.760 1.00 0.00 H new ATOM 0 HA ALA A 36 14.556 8.525 -10.573 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.591 8.966 -8.138 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.112 8.112 -8.639 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.424 7.221 -7.831 1.00 0.00 H new ATOM 574 N ALA A 37 16.897 6.527 -9.480 1.00 0.00 N ATOM 575 CA ALA A 37 18.342 6.380 -9.340 1.00 0.00 C ATOM 576 C ALA A 37 19.057 6.818 -10.614 1.00 0.00 C ATOM 577 O ALA A 37 20.102 7.461 -10.559 1.00 0.00 O ATOM 578 CB ALA A 37 18.702 4.943 -8.991 1.00 0.00 C ATOM 0 H ALA A 37 16.370 5.664 -9.344 1.00 0.00 H new ATOM 0 HA ALA A 37 18.672 7.025 -8.526 1.00 0.00 H new ATOM 0 HB1 ALA A 37 19.784 4.853 -8.891 1.00 0.00 H new ATOM 0 HB2 ALA A 37 18.226 4.667 -8.050 1.00 0.00 H new ATOM 0 HB3 ALA A 37 18.354 4.278 -9.782 1.00 0.00 H new ATOM 584 N VAL A 38 18.480 6.475 -11.761 1.00 0.00 N ATOM 585 CA VAL A 38 19.057 6.845 -13.050 1.00 0.00 C ATOM 586 C VAL A 38 19.014 8.358 -13.232 1.00 0.00 C ATOM 587 O VAL A 38 19.986 8.973 -13.664 1.00 0.00 O ATOM 588 CB VAL A 38 18.309 6.169 -14.222 1.00 0.00 C ATOM 589 CG1 VAL A 38 18.937 6.553 -15.555 1.00 0.00 C ATOM 590 CG2 VAL A 38 18.295 4.656 -14.048 1.00 0.00 C ATOM 0 H VAL A 38 17.613 5.941 -11.825 1.00 0.00 H new ATOM 0 HA VAL A 38 20.091 6.501 -13.056 1.00 0.00 H new ATOM 0 HB VAL A 38 17.278 6.522 -14.218 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.395 6.066 -16.366 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.887 7.634 -15.683 1.00 0.00 H new ATOM 0 HG13 VAL A 38 19.979 6.234 -15.572 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.764 4.199 -14.883 1.00 0.00 H new ATOM 0 HG22 VAL A 38 19.319 4.283 -14.021 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.792 4.402 -13.115 1.00 0.00 H new ATOM 600 N VAL A 39 17.873 8.947 -12.888 1.00 0.00 N ATOM 601 CA VAL A 39 17.680 10.389 -12.999 1.00 0.00 C ATOM 602 C VAL A 39 18.622 11.139 -12.060 1.00 0.00 C ATOM 603 O VAL A 39 19.136 12.200 -12.395 1.00 0.00 O ATOM 604 CB VAL A 39 16.222 10.786 -12.680 1.00 0.00 C ATOM 605 CG1 VAL A 39 16.019 12.287 -12.844 1.00 0.00 C ATOM 606 CG2 VAL A 39 15.251 10.011 -13.562 1.00 0.00 C ATOM 0 H VAL A 39 17.062 8.444 -12.527 1.00 0.00 H new ATOM 0 HA VAL A 39 17.904 10.665 -14.030 1.00 0.00 H new ATOM 0 HB VAL A 39 16.020 10.530 -11.640 1.00 0.00 H new ATOM 0 HG11 VAL A 39 14.984 12.542 -12.614 1.00 0.00 H new ATOM 0 HG12 VAL A 39 16.684 12.820 -12.165 1.00 0.00 H new ATOM 0 HG13 VAL A 39 16.243 12.574 -13.871 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.229 10.304 -13.323 1.00 0.00 H new ATOM 0 HG22 VAL A 39 15.456 10.231 -14.610 1.00 0.00 H new ATOM 0 HG23 VAL A 39 15.373 8.942 -13.385 1.00 0.00 H new ATOM 616 N ALA A 40 18.842 10.572 -10.882 1.00 0.00 N ATOM 617 CA ALA A 40 19.719 11.173 -9.888 1.00 0.00 C ATOM 618 C ALA A 40 21.172 11.106 -10.337 1.00 0.00 C ATOM 619 O ALA A 40 21.941 12.042 -10.133 1.00 0.00 O ATOM 620 CB ALA A 40 19.547 10.476 -8.544 1.00 0.00 C ATOM 0 H ALA A 40 18.421 9.690 -10.590 1.00 0.00 H new ATOM 0 HA ALA A 40 19.445 12.222 -9.778 1.00 0.00 H new ATOM 0 HB1 ALA A 40 20.208 10.935 -7.809 1.00 0.00 H new ATOM 0 HB2 ALA A 40 18.513 10.574 -8.213 1.00 0.00 H new ATOM 0 HB3 ALA A 40 19.796 9.420 -8.647 1.00 0.00 H new ATOM 626 N ALA A 41 21.539 9.982 -10.942 1.00 0.00 N ATOM 627 CA ALA A 41 22.901 9.771 -11.419 1.00 0.00 C ATOM 628 C ALA A 41 23.241 10.712 -12.570 1.00 0.00 C ATOM 629 O ALA A 41 24.338 11.267 -12.627 1.00 0.00 O ATOM 630 CB ALA A 41 23.089 8.324 -11.846 1.00 0.00 C ATOM 0 H ALA A 41 20.909 9.199 -11.114 1.00 0.00 H new ATOM 0 HA ALA A 41 23.582 9.991 -10.597 1.00 0.00 H new ATOM 0 HB1 ALA A 41 24.110 8.179 -12.200 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.903 7.667 -10.997 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.390 8.087 -12.648 1.00 0.00 H new ATOM 636 N THR A 42 22.296 10.881 -13.487 1.00 0.00 N ATOM 637 CA THR A 42 22.496 11.751 -14.639 1.00 0.00 C ATOM 638 C THR A 42 22.529 13.222 -14.228 1.00 0.00 C ATOM 639 O THR A 42 21.974 13.558 -13.161 1.00 0.00 O ATOM 640 CB THR A 42 21.403 11.531 -15.708 1.00 0.00 C ATOM 641 OG1 THR A 42 20.121 11.359 -15.084 1.00 0.00 O ATOM 642 CG2 THR A 42 21.723 10.315 -16.568 1.00 0.00 C ATOM 643 OXT THR A 42 23.122 14.030 -14.978 1.00 0.00 O ATOM 0 H THR A 42 21.383 10.427 -13.455 1.00 0.00 H new ATOM 0 HA THR A 42 23.462 11.489 -15.070 1.00 0.00 H new ATOM 0 HB THR A 42 21.375 12.413 -16.347 1.00 0.00 H new ATOM 0 HG1 THR A 42 20.055 10.453 -14.717 1.00 0.00 H new ATOM 0 HG21 THR A 42 20.939 10.180 -17.313 1.00 0.00 H new ATOM 0 HG22 THR A 42 22.679 10.466 -17.070 1.00 0.00 H new ATOM 0 HG23 THR A 42 21.780 9.428 -15.937 1.00 0.00 H new TER 651 THR A 42