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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.066) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.216 F(o=-2.1,f=-0.22) USER MOD Single : A 8 ASN : amide:sc= -2.16! C(o=-2.2!,f=-7.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0234) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 17 THR OG1 : rot 66:sc= 1.06 USER MOD Single : A 19 SER OG : rot 87:sc= 1.29 USER MOD Single : A 21 THR OG1 : rot 98:sc= 1.27 USER MOD Single : A 23 HIS : no HD1:sc= -3.18! C(o=-3.2!,f=-6.2!) 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 -44:sc= 0.284 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -32.051 -9.020 0.519 1.00 0.00 N ATOM 2 CA ARG A 1 -31.027 -8.331 1.345 1.00 0.00 C ATOM 3 C ARG A 1 -29.641 -8.504 0.736 1.00 0.00 C ATOM 4 O ARG A 1 -29.205 -9.627 0.485 1.00 0.00 O ATOM 5 CB ARG A 1 -31.079 -8.924 2.759 1.00 0.00 C ATOM 6 CG ARG A 1 -30.056 -8.342 3.725 1.00 0.00 C ATOM 7 CD ARG A 1 -30.353 -8.771 5.155 1.00 0.00 C ATOM 8 NE ARG A 1 -29.375 -8.253 6.109 1.00 0.00 N ATOM 9 CZ ARG A 1 -29.524 -8.315 7.430 1.00 0.00 C ATOM 10 NH1 ARG A 1 -30.629 -8.825 7.953 1.00 0.00 N ATOM 11 NH2 ARG A 1 -28.569 -7.854 8.226 1.00 0.00 N ATOM 0 H1 ARG A 1 -32.989 -8.891 0.950 1.00 0.00 H new ATOM 0 H2 ARG A 1 -32.052 -8.617 -0.440 1.00 0.00 H new ATOM 0 H3 ARG A 1 -31.830 -10.035 0.468 1.00 0.00 H new ATOM 0 HA ARG A 1 -31.234 -7.261 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -32.077 -8.768 3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -30.927 -10.001 2.694 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -29.056 -8.671 3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -30.065 -7.254 3.658 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -31.348 -8.425 5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -30.367 -9.860 5.209 1.00 0.00 H new ATOM 0 HE ARG A 1 -28.529 -7.819 5.741 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -31.369 -9.172 7.343 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -30.740 -8.871 8.966 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -27.721 -7.452 7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -28.682 -7.901 9.239 1.00 0.00 H new ATOM 27 N GLY A 2 -28.956 -7.392 0.490 1.00 0.00 N ATOM 28 CA GLY A 2 -27.630 -7.462 -0.096 1.00 0.00 C ATOM 29 C GLY A 2 -26.940 -6.113 -0.166 1.00 0.00 C ATOM 30 O GLY A 2 -26.176 -5.850 -1.090 1.00 0.00 O ATOM 0 H GLY A 2 -29.293 -6.449 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -27.016 -8.148 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -27.704 -7.878 -1.101 1.00 0.00 H new ATOM 34 N PHE A 3 -27.188 -5.263 0.829 1.00 0.00 N ATOM 35 CA PHE A 3 -26.562 -3.943 0.887 1.00 0.00 C ATOM 36 C PHE A 3 -25.064 -4.080 1.147 1.00 0.00 C ATOM 37 O PHE A 3 -24.286 -3.161 0.885 1.00 0.00 O ATOM 38 CB PHE A 3 -27.202 -3.084 1.984 1.00 0.00 C ATOM 39 CG PHE A 3 -28.493 -2.422 1.580 1.00 0.00 C ATOM 40 CD1 PHE A 3 -28.771 -1.126 1.989 1.00 0.00 C ATOM 41 CD2 PHE A 3 -29.426 -3.085 0.795 1.00 0.00 C ATOM 42 CE1 PHE A 3 -29.949 -0.505 1.625 1.00 0.00 C ATOM 43 CE2 PHE A 3 -30.607 -2.466 0.428 1.00 0.00 C ATOM 44 CZ PHE A 3 -30.869 -1.175 0.843 1.00 0.00 C ATOM 0 H PHE A 3 -27.818 -5.465 1.606 1.00 0.00 H new ATOM 0 HA PHE A 3 -26.716 -3.452 -0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -27.386 -3.709 2.858 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -26.492 -2.314 2.287 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -28.056 -0.596 2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -29.228 -4.095 0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -30.151 0.504 1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -31.325 -2.992 -0.184 1.00 0.00 H new ATOM 0 HZ PHE A 3 -31.791 -0.691 0.557 1.00 0.00 H new ATOM 54 N ARG A 4 -24.677 -5.236 1.682 1.00 0.00 N ATOM 55 CA ARG A 4 -23.277 -5.520 2.008 1.00 0.00 C ATOM 56 C ARG A 4 -22.339 -5.340 0.813 1.00 0.00 C ATOM 57 O ARG A 4 -21.118 -5.329 0.981 1.00 0.00 O ATOM 58 CB ARG A 4 -23.122 -6.930 2.613 1.00 0.00 C ATOM 59 CG ARG A 4 -23.984 -8.017 1.972 1.00 0.00 C ATOM 60 CD ARG A 4 -23.620 -8.279 0.519 1.00 0.00 C ATOM 61 NE ARG A 4 -24.503 -9.277 -0.089 1.00 0.00 N ATOM 62 CZ ARG A 4 -24.436 -9.654 -1.363 1.00 0.00 C ATOM 63 NH1 ARG A 4 -23.510 -9.145 -2.163 1.00 0.00 N ATOM 64 NH2 ARG A 4 -25.297 -10.548 -1.833 1.00 0.00 N ATOM 0 H ARG A 4 -25.318 -5.999 1.901 1.00 0.00 H new ATOM 0 HA ARG A 4 -22.982 -4.783 2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.076 -7.227 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.361 -6.879 3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -23.877 -8.941 2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -25.032 -7.725 2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.680 -7.348 -0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.587 -8.622 0.459 1.00 0.00 H new ATOM 0 HE ARG A 4 -25.213 -9.710 0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -22.845 -8.461 -1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -23.463 -9.437 -3.139 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -26.008 -10.944 -1.218 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -25.248 -10.839 -2.809 1.00 0.00 H new ATOM 78 N LYS A 5 -22.892 -5.192 -0.390 1.00 0.00 N ATOM 79 CA LYS A 5 -22.056 -5.010 -1.572 1.00 0.00 C ATOM 80 C LYS A 5 -21.308 -3.673 -1.502 1.00 0.00 C ATOM 81 O LYS A 5 -20.271 -3.494 -2.140 1.00 0.00 O ATOM 82 CB LYS A 5 -22.871 -5.122 -2.872 1.00 0.00 C ATOM 83 CG LYS A 5 -23.543 -3.835 -3.336 1.00 0.00 C ATOM 84 CD LYS A 5 -24.696 -3.427 -2.436 1.00 0.00 C ATOM 85 CE LYS A 5 -25.479 -2.262 -3.027 1.00 0.00 C ATOM 86 NZ LYS A 5 -24.625 -1.059 -3.244 1.00 0.00 N ATOM 0 H LYS A 5 -23.896 -5.194 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.322 -5.815 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.211 -5.474 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.639 -5.884 -2.735 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -22.806 -3.033 -3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.909 -3.966 -4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.362 -4.277 -2.288 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.312 -3.148 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -25.920 -2.568 -3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -26.302 -2.005 -2.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -25.223 -0.208 -3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -23.936 -0.978 -2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.120 -1.151 -4.148 1.00 0.00 H new ATOM 100 N HIS A 6 -21.834 -2.735 -0.714 1.00 0.00 N ATOM 101 CA HIS A 6 -21.198 -1.430 -0.563 1.00 0.00 C ATOM 102 C HIS A 6 -19.927 -1.547 0.279 1.00 0.00 C ATOM 103 O HIS A 6 -19.078 -0.658 0.264 1.00 0.00 O ATOM 104 CB HIS A 6 -22.167 -0.389 0.036 1.00 0.00 C ATOM 105 CG HIS A 6 -22.586 -0.612 1.467 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.250 -1.565 2.372 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -23.461 0.232 2.120 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -22.918 -1.277 3.539 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -23.642 -0.189 3.358 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.692 -2.854 -0.175 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.921 -1.078 -1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.700 0.593 -0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.064 -0.361 -0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.927 1.104 1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.860 -1.848 4.454 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.240 0.252 4.056 1.00 0.00 H new ATOM 118 N PHE A 7 -19.799 -2.657 1.002 1.00 0.00 N ATOM 119 CA PHE A 7 -18.627 -2.892 1.837 1.00 0.00 C ATOM 120 C PHE A 7 -17.438 -3.307 0.980 1.00 0.00 C ATOM 121 O PHE A 7 -16.370 -2.705 1.050 1.00 0.00 O ATOM 122 CB PHE A 7 -18.917 -3.965 2.888 1.00 0.00 C ATOM 123 CG PHE A 7 -17.753 -4.243 3.798 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.096 -3.205 4.442 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.312 -5.539 4.006 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.022 -3.457 5.275 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.240 -5.797 4.839 1.00 0.00 C ATOM 128 CZ PHE A 7 -15.594 -4.754 5.474 1.00 0.00 C ATOM 0 H PHE A 7 -20.492 -3.406 1.026 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.383 -1.962 2.350 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.771 -3.652 3.489 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.203 -4.888 2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -17.427 -2.188 4.291 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.812 -6.358 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.518 -2.640 5.770 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.908 -6.813 4.993 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.756 -4.953 6.125 1.00 0.00 H new ATOM 138 N ASN A 8 -17.623 -4.331 0.156 1.00 0.00 N ATOM 139 CA ASN A 8 -16.545 -4.785 -0.708 1.00 0.00 C ATOM 140 C ASN A 8 -16.138 -3.676 -1.669 1.00 0.00 C ATOM 141 O ASN A 8 -15.000 -3.636 -2.125 1.00 0.00 O ATOM 142 CB ASN A 8 -16.915 -6.055 -1.475 1.00 0.00 C ATOM 143 CG ASN A 8 -18.235 -5.938 -2.192 1.00 0.00 C ATOM 144 OD1 ASN A 8 -19.289 -6.036 -1.577 1.00 0.00 O ATOM 145 ND2 ASN A 8 -18.185 -5.710 -3.497 1.00 0.00 N ATOM 0 H ASN A 8 -18.494 -4.854 0.069 1.00 0.00 H new ATOM 0 HA ASN A 8 -15.697 -5.034 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -16.132 -6.278 -2.199 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -16.956 -6.895 -0.781 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -19.048 -5.609 -4.030 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.283 -5.636 -3.968 1.00 0.00 H new ATOM 152 N LYS A 9 -17.072 -2.767 -1.960 1.00 0.00 N ATOM 153 CA LYS A 9 -16.802 -1.640 -2.855 1.00 0.00 C ATOM 154 C LYS A 9 -15.631 -0.798 -2.354 1.00 0.00 C ATOM 155 O LYS A 9 -14.891 -0.215 -3.145 1.00 0.00 O ATOM 156 CB LYS A 9 -18.048 -0.768 -3.020 1.00 0.00 C ATOM 157 CG LYS A 9 -19.010 -1.284 -4.077 1.00 0.00 C ATOM 158 CD LYS A 9 -18.368 -1.263 -5.456 1.00 0.00 C ATOM 159 CE LYS A 9 -19.321 -1.752 -6.531 1.00 0.00 C ATOM 160 NZ LYS A 9 -18.699 -1.694 -7.882 1.00 0.00 N ATOM 0 H LYS A 9 -18.022 -2.790 -1.589 1.00 0.00 H new ATOM 0 HA LYS A 9 -16.531 -2.051 -3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.569 -0.707 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.742 0.245 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.316 -2.301 -3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.912 -0.672 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.045 -0.249 -5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.475 -1.888 -5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.622 -2.776 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.226 -1.144 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -19.378 -2.035 -8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -18.434 -0.712 -8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.850 -2.294 -7.899 1.00 0.00 H new ATOM 174 N LEU A 10 -15.465 -0.748 -1.042 1.00 0.00 N ATOM 175 CA LEU A 10 -14.372 0.001 -0.437 1.00 0.00 C ATOM 176 C LEU A 10 -13.238 -0.953 -0.075 1.00 0.00 C ATOM 177 O LEU A 10 -12.091 -0.543 0.079 1.00 0.00 O ATOM 178 CB LEU A 10 -14.862 0.802 0.783 1.00 0.00 C ATOM 179 CG LEU A 10 -15.666 0.021 1.830 1.00 0.00 C ATOM 180 CD1 LEU A 10 -14.745 -0.694 2.810 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.627 0.943 2.565 1.00 0.00 C ATOM 0 H LEU A 10 -16.074 -1.218 -0.373 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.991 0.726 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.994 1.241 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.477 1.628 0.426 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.250 -0.738 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.343 -1.239 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.109 -1.393 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.123 0.038 3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.188 0.370 3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.064 1.730 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -17.319 1.391 1.852 1.00 0.00 H new ATOM 193 N VAL A 11 -13.583 -2.237 0.039 1.00 0.00 N ATOM 194 CA VAL A 11 -12.628 -3.287 0.368 1.00 0.00 C ATOM 195 C VAL A 11 -11.436 -3.302 -0.578 1.00 0.00 C ATOM 196 O VAL A 11 -10.325 -3.503 -0.141 1.00 0.00 O ATOM 197 CB VAL A 11 -13.294 -4.681 0.360 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.258 -5.788 0.218 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.115 -4.885 1.626 1.00 0.00 C ATOM 0 H VAL A 11 -14.536 -2.575 -0.095 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.271 -3.061 1.373 1.00 0.00 H new ATOM 0 HB VAL A 11 -13.958 -4.729 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.758 -6.756 0.216 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.713 -5.659 -0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.560 -5.742 1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.578 -5.872 1.605 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.465 -4.808 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -14.891 -4.122 1.683 1.00 0.00 H new ATOM 209 N LYS A 12 -11.658 -3.104 -1.872 1.00 0.00 N ATOM 210 CA LYS A 12 -10.541 -3.115 -2.822 1.00 0.00 C ATOM 211 C LYS A 12 -9.524 -2.047 -2.454 1.00 0.00 C ATOM 212 O LYS A 12 -8.314 -2.252 -2.570 1.00 0.00 O ATOM 213 CB LYS A 12 -10.987 -2.947 -4.286 1.00 0.00 C ATOM 214 CG LYS A 12 -12.131 -1.967 -4.525 1.00 0.00 C ATOM 215 CD LYS A 12 -13.502 -2.632 -4.440 1.00 0.00 C ATOM 216 CE LYS A 12 -13.586 -3.918 -5.256 1.00 0.00 C ATOM 217 NZ LYS A 12 -13.266 -3.691 -6.691 1.00 0.00 N ATOM 0 H LYS A 12 -12.576 -2.937 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.081 -4.101 -2.749 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.128 -2.622 -4.873 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.284 -3.923 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.075 -1.163 -3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.013 -1.510 -5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.730 -2.853 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.262 -1.934 -4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.897 -4.655 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.589 -4.337 -5.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.417 -4.571 -7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.884 -2.946 -7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.273 -3.397 -6.783 1.00 0.00 H new ATOM 231 N LYS A 13 -10.018 -0.915 -1.985 1.00 0.00 N ATOM 232 CA LYS A 13 -9.155 0.172 -1.571 1.00 0.00 C ATOM 233 C LYS A 13 -8.544 -0.160 -0.212 1.00 0.00 C ATOM 234 O LYS A 13 -7.390 0.156 0.051 1.00 0.00 O ATOM 235 CB LYS A 13 -9.944 1.485 -1.526 1.00 0.00 C ATOM 236 CG LYS A 13 -9.096 2.720 -1.246 1.00 0.00 C ATOM 237 CD LYS A 13 -9.022 3.041 0.240 1.00 0.00 C ATOM 238 CE LYS A 13 -10.395 3.376 0.808 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.318 3.837 2.222 1.00 0.00 N ATOM 0 H LYS A 13 -11.015 -0.726 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.347 0.298 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.457 1.620 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.714 1.406 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.089 2.563 -1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.513 3.574 -1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.603 2.190 0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.347 3.882 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.860 4.151 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.036 2.497 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.274 4.054 2.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.899 3.088 2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.728 4.691 2.277 1.00 0.00 H new ATOM 253 N VAL A 14 -9.331 -0.823 0.636 1.00 0.00 N ATOM 254 CA VAL A 14 -8.882 -1.225 1.965 1.00 0.00 C ATOM 255 C VAL A 14 -7.714 -2.200 1.878 1.00 0.00 C ATOM 256 O VAL A 14 -6.695 -1.994 2.508 1.00 0.00 O ATOM 257 CB VAL A 14 -10.031 -1.867 2.778 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.509 -2.486 4.069 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.113 -0.836 3.076 1.00 0.00 C ATOM 0 H VAL A 14 -10.291 -1.094 0.421 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.553 -0.321 2.478 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.468 -2.664 2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.338 -2.930 4.621 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.776 -3.257 3.832 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.039 -1.714 4.679 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.914 -1.304 3.648 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.685 -0.016 3.653 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.515 -0.449 2.140 1.00 0.00 H new ATOM 269 N LYS A 15 -7.864 -3.251 1.081 1.00 0.00 N ATOM 270 CA LYS A 15 -6.813 -4.240 0.908 1.00 0.00 C ATOM 271 C LYS A 15 -5.569 -3.568 0.355 1.00 0.00 C ATOM 272 O LYS A 15 -4.450 -3.914 0.729 1.00 0.00 O ATOM 273 CB LYS A 15 -7.267 -5.383 -0.016 1.00 0.00 C ATOM 274 CG LYS A 15 -7.658 -4.935 -1.418 1.00 0.00 C ATOM 275 CD LYS A 15 -8.005 -6.116 -2.319 1.00 0.00 C ATOM 276 CE LYS A 15 -6.802 -7.021 -2.550 1.00 0.00 C ATOM 277 NZ LYS A 15 -7.076 -8.074 -3.570 1.00 0.00 N ATOM 0 H LYS A 15 -8.710 -3.439 0.542 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.584 -4.677 1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.463 -6.115 -0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.117 -5.889 0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.513 -4.261 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.837 -4.370 -1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.813 -6.693 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.372 -5.747 -3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.953 -6.418 -2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.519 -7.494 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.230 -8.666 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.869 -8.667 -3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.320 -7.625 -4.476 1.00 0.00 H new ATOM 291 N HIS A 16 -5.769 -2.586 -0.523 1.00 0.00 N ATOM 292 CA HIS A 16 -4.650 -1.860 -1.093 1.00 0.00 C ATOM 293 C HIS A 16 -3.969 -1.033 -0.020 1.00 0.00 C ATOM 294 O HIS A 16 -2.766 -0.978 0.033 1.00 0.00 O ATOM 295 CB HIS A 16 -5.075 -0.943 -2.240 1.00 0.00 C ATOM 296 CG HIS A 16 -3.901 -0.322 -2.941 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.006 -1.055 -3.690 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.453 0.958 -2.977 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.061 -0.257 -4.153 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.304 0.971 -3.737 1.00 0.00 N ATOM 0 H HIS A 16 -6.687 -2.282 -0.848 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.960 -2.601 -1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.664 -1.513 -2.959 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.721 -0.156 -1.852 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.912 1.810 -2.498 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.228 -0.560 -4.770 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.736 1.793 -3.943 1.00 0.00 H new ATOM 309 N THR A 17 -4.750 -0.393 0.838 1.00 0.00 N ATOM 310 CA THR A 17 -4.189 0.423 1.908 1.00 0.00 C ATOM 311 C THR A 17 -3.425 -0.459 2.888 1.00 0.00 C ATOM 312 O THR A 17 -2.319 -0.130 3.306 1.00 0.00 O ATOM 313 CB THR A 17 -5.283 1.208 2.663 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.073 1.970 1.737 1.00 0.00 O ATOM 315 CG2 THR A 17 -4.668 2.145 3.692 1.00 0.00 C ATOM 0 H THR A 17 -5.769 -0.422 0.816 1.00 0.00 H new ATOM 0 HA THR A 17 -3.511 1.144 1.452 1.00 0.00 H new ATOM 0 HB THR A 17 -5.918 0.488 3.179 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.570 1.361 1.152 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.460 2.686 4.210 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.092 1.565 4.414 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.011 2.855 3.190 1.00 0.00 H new ATOM 323 N ILE A 18 -4.014 -1.599 3.223 1.00 0.00 N ATOM 324 CA ILE A 18 -3.392 -2.552 4.126 1.00 0.00 C ATOM 325 C ILE A 18 -2.048 -2.982 3.558 1.00 0.00 C ATOM 326 O ILE A 18 -1.050 -3.066 4.275 1.00 0.00 O ATOM 327 CB ILE A 18 -4.287 -3.799 4.338 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.589 -3.418 5.055 1.00 0.00 C ATOM 329 CG2 ILE A 18 -3.542 -4.876 5.116 1.00 0.00 C ATOM 330 CD1 ILE A 18 -5.381 -2.822 6.431 1.00 0.00 C ATOM 0 H ILE A 18 -4.930 -1.886 2.878 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.254 -2.066 5.092 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.541 -4.202 3.358 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.135 -2.703 4.439 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.215 -4.305 5.145 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.191 -5.741 5.252 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.651 -5.174 4.563 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.250 -4.485 6.090 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.348 -2.579 6.872 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.863 -3.542 7.065 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.782 -1.915 6.348 1.00 0.00 H new ATOM 342 N SER A 19 -2.037 -3.237 2.255 1.00 0.00 N ATOM 343 CA SER A 19 -0.826 -3.648 1.565 1.00 0.00 C ATOM 344 C SER A 19 0.163 -2.490 1.474 1.00 0.00 C ATOM 345 O SER A 19 1.241 -2.568 1.976 1.00 0.00 O ATOM 346 CB SER A 19 -1.159 -4.150 0.155 1.00 0.00 C ATOM 347 OG SER A 19 -2.142 -5.177 0.184 1.00 0.00 O ATOM 0 H SER A 19 -2.859 -3.165 1.655 1.00 0.00 H new ATOM 0 HA SER A 19 -0.371 -4.457 2.136 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.518 -3.319 -0.452 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.253 -4.526 -0.322 1.00 0.00 H new ATOM 0 HG SER A 19 -3.036 -4.775 0.173 1.00 0.00 H new ATOM 353 N GLU A 20 -0.229 -1.431 0.809 1.00 0.00 N ATOM 354 CA GLU A 20 0.606 -0.250 0.613 1.00 0.00 C ATOM 355 C GLU A 20 1.316 0.191 1.899 1.00 0.00 C ATOM 356 O GLU A 20 2.482 0.579 1.868 1.00 0.00 O ATOM 357 CB GLU A 20 -0.261 0.895 0.083 1.00 0.00 C ATOM 358 CG GLU A 20 0.532 2.023 -0.550 1.00 0.00 C ATOM 359 CD GLU A 20 1.267 1.578 -1.798 1.00 0.00 C ATOM 360 OE1 GLU A 20 0.595 1.199 -2.785 1.00 0.00 O ATOM 361 OE2 GLU A 20 2.514 1.593 -1.786 1.00 0.00 O ATOM 0 H GLU A 20 -1.150 -1.355 0.378 1.00 0.00 H new ATOM 0 HA GLU A 20 1.382 -0.510 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.960 0.498 -0.653 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.856 1.297 0.903 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.142 2.842 -0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.250 2.410 0.173 1.00 0.00 H new ATOM 368 N THR A 21 0.607 0.159 3.016 1.00 0.00 N ATOM 369 CA THR A 21 1.174 0.588 4.291 1.00 0.00 C ATOM 370 C THR A 21 2.239 -0.376 4.833 1.00 0.00 C ATOM 371 O THR A 21 3.344 0.043 5.176 1.00 0.00 O ATOM 372 CB THR A 21 0.066 0.760 5.350 1.00 0.00 C ATOM 373 OG1 THR A 21 -0.977 1.593 4.829 1.00 0.00 O ATOM 374 CG2 THR A 21 0.615 1.380 6.627 1.00 0.00 C ATOM 0 H THR A 21 -0.361 -0.159 3.069 1.00 0.00 H new ATOM 0 HA THR A 21 1.661 1.543 4.095 1.00 0.00 H new ATOM 0 HB THR A 21 -0.329 -0.228 5.588 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.709 1.032 4.498 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.190 1.488 7.354 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.392 0.736 7.039 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.037 2.360 6.404 1.00 0.00 H new ATOM 382 N ALA A 22 1.896 -1.656 4.949 1.00 0.00 N ATOM 383 CA ALA A 22 2.820 -2.659 5.503 1.00 0.00 C ATOM 384 C ALA A 22 3.766 -3.276 4.465 1.00 0.00 C ATOM 385 O ALA A 22 4.778 -3.876 4.817 1.00 0.00 O ATOM 386 CB ALA A 22 2.023 -3.759 6.186 1.00 0.00 C ATOM 0 H ALA A 22 0.989 -2.029 4.669 1.00 0.00 H new ATOM 0 HA ALA A 22 3.453 -2.133 6.218 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.706 -4.502 6.597 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.427 -3.330 6.992 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.363 -4.235 5.460 1.00 0.00 H new ATOM 392 N HIS A 23 3.427 -3.141 3.200 1.00 0.00 N ATOM 393 CA HIS A 23 4.232 -3.710 2.117 1.00 0.00 C ATOM 394 C HIS A 23 5.433 -2.836 1.832 1.00 0.00 C ATOM 395 O HIS A 23 6.246 -3.149 0.980 1.00 0.00 O ATOM 396 CB HIS A 23 3.401 -3.972 0.832 1.00 0.00 C ATOM 397 CG HIS A 23 3.323 -2.849 -0.179 1.00 0.00 C ATOM 398 ND1 HIS A 23 2.838 -3.044 -1.460 1.00 0.00 N ATOM 399 CD2 HIS A 23 3.655 -1.535 -0.113 1.00 0.00 C ATOM 400 CE1 HIS A 23 2.879 -1.909 -2.130 1.00 0.00 C ATOM 401 NE2 HIS A 23 3.370 -0.978 -1.339 1.00 0.00 N ATOM 0 H HIS A 23 2.596 -2.640 2.886 1.00 0.00 H new ATOM 0 HA HIS A 23 4.587 -4.684 2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.816 -4.848 0.333 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.385 -4.228 1.132 1.00 0.00 H new ATOM 0 HD2 HIS A 23 4.067 -1.021 0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.564 -1.767 -3.153 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.516 -0.001 -1.594 1.00 0.00 H new ATOM 410 N VAL A 24 5.539 -1.744 2.566 1.00 0.00 N ATOM 411 CA VAL A 24 6.646 -0.821 2.414 1.00 0.00 C ATOM 412 C VAL A 24 7.963 -1.493 2.825 1.00 0.00 C ATOM 413 O VAL A 24 9.037 -1.122 2.353 1.00 0.00 O ATOM 414 CB VAL A 24 6.407 0.448 3.256 1.00 0.00 C ATOM 415 CG1 VAL A 24 6.647 0.176 4.734 1.00 0.00 C ATOM 416 CG2 VAL A 24 7.263 1.601 2.757 1.00 0.00 C ATOM 0 H VAL A 24 4.863 -1.474 3.281 1.00 0.00 H new ATOM 0 HA VAL A 24 6.715 -0.534 1.365 1.00 0.00 H new ATOM 0 HB VAL A 24 5.363 0.738 3.141 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.471 1.088 5.305 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.966 -0.603 5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.676 -0.152 4.881 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.076 2.484 3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 24 8.316 1.329 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.012 1.818 1.719 1.00 0.00 H new ATOM 426 N ALA A 25 7.864 -2.490 3.705 1.00 0.00 N ATOM 427 CA ALA A 25 9.038 -3.224 4.169 1.00 0.00 C ATOM 428 C ALA A 25 9.532 -4.179 3.085 1.00 0.00 C ATOM 429 O ALA A 25 10.728 -4.258 2.803 1.00 0.00 O ATOM 430 CB ALA A 25 8.717 -3.986 5.446 1.00 0.00 C ATOM 0 H ALA A 25 6.983 -2.806 4.110 1.00 0.00 H new ATOM 0 HA ALA A 25 9.831 -2.508 4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.602 -4.528 5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.409 -3.284 6.221 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.910 -4.693 5.255 1.00 0.00 H new ATOM 436 N LYS A 26 8.594 -4.892 2.471 1.00 0.00 N ATOM 437 CA LYS A 26 8.909 -5.834 1.401 1.00 0.00 C ATOM 438 C LYS A 26 9.345 -5.072 0.155 1.00 0.00 C ATOM 439 O LYS A 26 10.421 -5.292 -0.394 1.00 0.00 O ATOM 440 CB LYS A 26 7.675 -6.680 1.081 1.00 0.00 C ATOM 441 CG LYS A 26 7.809 -7.512 -0.184 1.00 0.00 C ATOM 442 CD LYS A 26 6.451 -7.774 -0.815 1.00 0.00 C ATOM 443 CE LYS A 26 6.589 -8.485 -2.151 1.00 0.00 C ATOM 444 NZ LYS A 26 5.295 -8.547 -2.884 1.00 0.00 N ATOM 0 H LYS A 26 7.601 -4.835 2.698 1.00 0.00 H new ATOM 0 HA LYS A 26 9.720 -6.486 1.725 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.474 -7.344 1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.812 -6.022 0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.451 -6.994 -0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.293 -8.460 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.845 -8.379 -0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.925 -6.830 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.328 -7.968 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.962 -9.496 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.432 -9.039 -3.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.596 -9.063 -2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.951 -7.582 -3.063 1.00 0.00 H new ATOM 458 N ASP A 27 8.487 -4.165 -0.264 1.00 0.00 N ATOM 459 CA ASP A 27 8.726 -3.324 -1.423 1.00 0.00 C ATOM 460 C ASP A 27 9.545 -2.104 -1.019 1.00 0.00 C ATOM 461 O ASP A 27 9.309 -1.005 -1.495 1.00 0.00 O ATOM 462 CB ASP A 27 7.387 -2.887 -2.034 1.00 0.00 C ATOM 463 CG ASP A 27 6.636 -4.021 -2.713 1.00 0.00 C ATOM 464 OD1 ASP A 27 5.477 -3.797 -3.124 1.00 0.00 O ATOM 465 OD2 ASP A 27 7.199 -5.133 -2.842 1.00 0.00 O ATOM 0 H ASP A 27 7.593 -3.988 0.195 1.00 0.00 H new ATOM 0 HA ASP A 27 9.285 -3.890 -2.168 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.759 -2.463 -1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.569 -2.095 -2.760 1.00 0.00 H new ATOM 470 N THR A 28 10.508 -2.311 -0.128 1.00 0.00 N ATOM 471 CA THR A 28 11.362 -1.233 0.354 1.00 0.00 C ATOM 472 C THR A 28 12.111 -0.563 -0.798 1.00 0.00 C ATOM 473 O THR A 28 12.258 0.659 -0.826 1.00 0.00 O ATOM 474 CB THR A 28 12.363 -1.750 1.413 1.00 0.00 C ATOM 475 OG1 THR A 28 13.202 -0.686 1.877 1.00 0.00 O ATOM 476 CG2 THR A 28 13.225 -2.878 0.856 1.00 0.00 C ATOM 0 H THR A 28 10.717 -3.223 0.278 1.00 0.00 H new ATOM 0 HA THR A 28 10.717 -0.489 0.821 1.00 0.00 H new ATOM 0 HB THR A 28 11.783 -2.139 2.250 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.828 -1.031 2.547 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.918 -3.220 1.625 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.586 -3.706 0.549 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.787 -2.515 -0.004 1.00 0.00 H new ATOM 484 N ALA A 29 12.573 -1.365 -1.752 1.00 0.00 N ATOM 485 CA ALA A 29 13.292 -0.839 -2.908 1.00 0.00 C ATOM 486 C ALA A 29 12.337 -0.109 -3.847 1.00 0.00 C ATOM 487 O ALA A 29 12.680 0.917 -4.431 1.00 0.00 O ATOM 488 CB ALA A 29 14.011 -1.962 -3.644 1.00 0.00 C ATOM 0 H ALA A 29 12.463 -2.379 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 29 14.037 -0.126 -2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.542 -1.552 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.723 -2.440 -2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.283 -2.698 -3.985 1.00 0.00 H new ATOM 494 N VAL A 30 11.134 -0.655 -3.978 1.00 0.00 N ATOM 495 CA VAL A 30 10.106 -0.075 -4.836 1.00 0.00 C ATOM 496 C VAL A 30 9.670 1.294 -4.316 1.00 0.00 C ATOM 497 O VAL A 30 9.648 2.279 -5.057 1.00 0.00 O ATOM 498 CB VAL A 30 8.872 -0.998 -4.917 1.00 0.00 C ATOM 499 CG1 VAL A 30 7.789 -0.390 -5.796 1.00 0.00 C ATOM 500 CG2 VAL A 30 9.264 -2.383 -5.419 1.00 0.00 C ATOM 0 H VAL A 30 10.844 -1.506 -3.497 1.00 0.00 H new ATOM 0 HA VAL A 30 10.538 0.038 -5.830 1.00 0.00 H new ATOM 0 HB VAL A 30 8.466 -1.103 -3.911 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.932 -1.062 -5.835 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.480 0.569 -5.381 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.179 -0.241 -6.803 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.378 -3.016 -5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.705 -2.299 -6.412 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.989 -2.826 -4.736 1.00 0.00 H new ATOM 510 N ILE A 31 9.325 1.342 -3.035 1.00 0.00 N ATOM 511 CA ILE A 31 8.885 2.569 -2.388 1.00 0.00 C ATOM 512 C ILE A 31 9.996 3.611 -2.392 1.00 0.00 C ATOM 513 O ILE A 31 9.779 4.763 -2.763 1.00 0.00 O ATOM 514 CB ILE A 31 8.440 2.306 -0.929 1.00 0.00 C ATOM 515 CG1 ILE A 31 7.276 1.306 -0.890 1.00 0.00 C ATOM 516 CG2 ILE A 31 8.050 3.609 -0.243 1.00 0.00 C ATOM 517 CD1 ILE A 31 6.057 1.750 -1.669 1.00 0.00 C ATOM 0 H ILE A 31 9.343 0.531 -2.417 1.00 0.00 H new ATOM 0 HA ILE A 31 8.033 2.945 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 31 9.282 1.873 -0.388 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.619 0.350 -1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.990 1.138 0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.740 3.402 0.781 1.00 0.00 H new ATOM 0 HG22 ILE A 31 8.905 4.286 -0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.226 4.073 -0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.279 0.990 -1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.687 2.690 -1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.325 1.890 -2.716 1.00 0.00 H new ATOM 529 N ALA A 32 11.189 3.197 -1.984 1.00 0.00 N ATOM 530 CA ALA A 32 12.335 4.097 -1.944 1.00 0.00 C ATOM 531 C ALA A 32 12.649 4.629 -3.335 1.00 0.00 C ATOM 532 O ALA A 32 12.939 5.805 -3.506 1.00 0.00 O ATOM 533 CB ALA A 32 13.549 3.392 -1.356 1.00 0.00 C ATOM 0 H ALA A 32 11.388 2.245 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 32 12.083 4.942 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.394 4.080 -1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.323 3.063 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.801 2.527 -1.970 1.00 0.00 H new ATOM 539 N GLY A 33 12.585 3.752 -4.326 1.00 0.00 N ATOM 540 CA GLY A 33 12.868 4.152 -5.691 1.00 0.00 C ATOM 541 C GLY A 33 11.940 5.248 -6.181 1.00 0.00 C ATOM 542 O GLY A 33 12.381 6.217 -6.800 1.00 0.00 O ATOM 0 H GLY A 33 12.342 2.768 -4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.900 4.497 -5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.779 3.285 -6.346 1.00 0.00 H new ATOM 546 N SER A 34 10.653 5.092 -5.908 1.00 0.00 N ATOM 547 CA SER A 34 9.656 6.068 -6.335 1.00 0.00 C ATOM 548 C SER A 34 9.430 7.152 -5.280 1.00 0.00 C ATOM 549 O SER A 34 8.290 7.493 -4.966 1.00 0.00 O ATOM 550 CB SER A 34 8.340 5.358 -6.649 1.00 0.00 C ATOM 551 OG SER A 34 8.552 4.280 -7.545 1.00 0.00 O ATOM 0 H SER A 34 10.272 4.299 -5.392 1.00 0.00 H new ATOM 0 HA SER A 34 10.032 6.559 -7.233 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.892 4.988 -5.727 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.634 6.066 -7.084 1.00 0.00 H new ATOM 0 HG SER A 34 7.698 3.837 -7.732 1.00 0.00 H new ATOM 557 N GLY A 35 10.513 7.702 -4.742 1.00 0.00 N ATOM 558 CA GLY A 35 10.381 8.747 -3.743 1.00 0.00 C ATOM 559 C GLY A 35 11.714 9.212 -3.194 1.00 0.00 C ATOM 560 O GLY A 35 12.082 10.374 -3.349 1.00 0.00 O ATOM 0 H GLY A 35 11.472 7.446 -4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.858 9.597 -4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.764 8.382 -2.922 1.00 0.00 H new ATOM 564 N ALA A 36 12.439 8.306 -2.552 1.00 0.00 N ATOM 565 CA ALA A 36 13.738 8.638 -1.979 1.00 0.00 C ATOM 566 C ALA A 36 14.807 8.767 -3.063 1.00 0.00 C ATOM 567 O ALA A 36 15.639 9.671 -3.022 1.00 0.00 O ATOM 568 CB ALA A 36 14.145 7.595 -0.950 1.00 0.00 C ATOM 0 H ALA A 36 12.151 7.337 -2.415 1.00 0.00 H new ATOM 0 HA ALA A 36 13.649 9.604 -1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.117 7.857 -0.531 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.403 7.562 -0.152 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.207 6.617 -1.428 1.00 0.00 H new ATOM 574 N ALA A 37 14.780 7.861 -4.031 1.00 0.00 N ATOM 575 CA ALA A 37 15.743 7.867 -5.123 1.00 0.00 C ATOM 576 C ALA A 37 15.614 9.142 -5.943 1.00 0.00 C ATOM 577 O ALA A 37 16.609 9.741 -6.341 1.00 0.00 O ATOM 578 CB ALA A 37 15.552 6.641 -6.004 1.00 0.00 C ATOM 0 H ALA A 37 14.095 7.107 -4.082 1.00 0.00 H new ATOM 0 HA ALA A 37 16.747 7.834 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 37 16.279 6.660 -6.816 1.00 0.00 H new ATOM 0 HB2 ALA A 37 15.696 5.739 -5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 37 14.544 6.645 -6.419 1.00 0.00 H new ATOM 584 N VAL A 38 14.376 9.553 -6.180 1.00 0.00 N ATOM 585 CA VAL A 38 14.094 10.763 -6.940 1.00 0.00 C ATOM 586 C VAL A 38 13.666 11.896 -6.013 1.00 0.00 C ATOM 587 O VAL A 38 12.850 12.739 -6.381 1.00 0.00 O ATOM 588 CB VAL A 38 12.990 10.518 -7.989 1.00 0.00 C ATOM 589 CG1 VAL A 38 13.546 9.756 -9.183 1.00 0.00 C ATOM 590 CG2 VAL A 38 11.822 9.762 -7.367 1.00 0.00 C ATOM 0 H VAL A 38 13.544 9.061 -5.854 1.00 0.00 H new ATOM 0 HA VAL A 38 15.013 11.045 -7.454 1.00 0.00 H new ATOM 0 HB VAL A 38 12.627 11.484 -8.339 1.00 0.00 H new ATOM 0 HG11 VAL A 38 12.752 9.593 -9.912 1.00 0.00 H new ATOM 0 HG12 VAL A 38 14.348 10.334 -9.643 1.00 0.00 H new ATOM 0 HG13 VAL A 38 13.937 8.794 -8.851 1.00 0.00 H new ATOM 0 HG21 VAL A 38 11.052 9.598 -8.121 1.00 0.00 H new ATOM 0 HG22 VAL A 38 12.171 8.801 -6.989 1.00 0.00 H new ATOM 0 HG23 VAL A 38 11.407 10.346 -6.546 1.00 0.00 H new ATOM 600 N VAL A 39 14.221 11.901 -4.806 1.00 0.00 N ATOM 601 CA VAL A 39 13.897 12.918 -3.811 1.00 0.00 C ATOM 602 C VAL A 39 14.186 14.325 -4.331 1.00 0.00 C ATOM 603 O VAL A 39 13.400 15.247 -4.122 1.00 0.00 O ATOM 604 CB VAL A 39 14.671 12.678 -2.493 1.00 0.00 C ATOM 605 CG1 VAL A 39 16.176 12.754 -2.715 1.00 0.00 C ATOM 606 CG2 VAL A 39 14.230 13.664 -1.421 1.00 0.00 C ATOM 0 H VAL A 39 14.901 11.209 -4.491 1.00 0.00 H new ATOM 0 HA VAL A 39 12.829 12.837 -3.611 1.00 0.00 H new ATOM 0 HB VAL A 39 14.437 11.671 -2.147 1.00 0.00 H new ATOM 0 HG11 VAL A 39 16.692 12.581 -1.771 1.00 0.00 H new ATOM 0 HG12 VAL A 39 16.476 11.994 -3.437 1.00 0.00 H new ATOM 0 HG13 VAL A 39 16.438 13.741 -3.097 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.787 13.477 -0.503 1.00 0.00 H new ATOM 0 HG22 VAL A 39 14.422 14.682 -1.761 1.00 0.00 H new ATOM 0 HG23 VAL A 39 13.164 13.541 -1.230 1.00 0.00 H new ATOM 616 N ALA A 40 15.312 14.482 -5.014 1.00 0.00 N ATOM 617 CA ALA A 40 15.694 15.779 -5.568 1.00 0.00 C ATOM 618 C ALA A 40 14.835 16.121 -6.783 1.00 0.00 C ATOM 619 O ALA A 40 14.576 17.289 -7.067 1.00 0.00 O ATOM 620 CB ALA A 40 17.170 15.787 -5.938 1.00 0.00 C ATOM 0 H ALA A 40 15.977 13.731 -5.199 1.00 0.00 H new ATOM 0 HA ALA A 40 15.525 16.540 -4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 40 17.437 16.761 -6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 40 17.769 15.592 -5.049 1.00 0.00 H new ATOM 0 HB3 ALA A 40 17.363 15.014 -6.682 1.00 0.00 H new ATOM 626 N ALA A 41 14.404 15.087 -7.498 1.00 0.00 N ATOM 627 CA ALA A 41 13.578 15.262 -8.688 1.00 0.00 C ATOM 628 C ALA A 41 12.090 15.263 -8.338 1.00 0.00 C ATOM 629 O ALA A 41 11.279 14.648 -9.032 1.00 0.00 O ATOM 630 CB ALA A 41 13.887 14.170 -9.702 1.00 0.00 C ATOM 0 H ALA A 41 14.614 14.115 -7.273 1.00 0.00 H new ATOM 0 HA ALA A 41 13.815 16.232 -9.126 1.00 0.00 H new ATOM 0 HB1 ALA A 41 13.266 14.309 -10.587 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.938 14.223 -9.985 1.00 0.00 H new ATOM 0 HB3 ALA A 41 13.679 13.195 -9.262 1.00 0.00 H new ATOM 636 N THR A 42 11.739 15.962 -7.267 1.00 0.00 N ATOM 637 CA THR A 42 10.352 16.048 -6.829 1.00 0.00 C ATOM 638 C THR A 42 10.217 17.098 -5.723 1.00 0.00 C ATOM 639 O THR A 42 11.209 17.819 -5.475 1.00 0.00 O ATOM 640 CB THR A 42 9.829 14.676 -6.329 1.00 0.00 C ATOM 641 OG1 THR A 42 8.396 14.679 -6.262 1.00 0.00 O ATOM 642 CG2 THR A 42 10.399 14.330 -4.959 1.00 0.00 C ATOM 643 OXT THR A 42 9.128 17.198 -5.121 1.00 0.00 O ATOM 0 H THR A 42 12.397 16.479 -6.684 1.00 0.00 H new ATOM 0 HA THR A 42 9.746 16.345 -7.685 1.00 0.00 H new ATOM 0 HB THR A 42 10.158 13.921 -7.043 1.00 0.00 H new ATOM 0 HG1 THR A 42 8.089 15.516 -5.856 1.00 0.00 H new ATOM 0 HG21 THR A 42 10.013 13.363 -4.638 1.00 0.00 H new ATOM 0 HG22 THR A 42 11.486 14.285 -5.018 1.00 0.00 H new ATOM 0 HG23 THR A 42 10.106 15.095 -4.239 1.00 0.00 H new TER 651 THR A 42