USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 ASN : amide:sc= 0.345 K(o=0.86,f=-7.3!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -174:sc= 0.511 (180deg=-0.0763) USER MOD Single : A 1 ARG N :NH3+ 177:sc= -0.0706 (180deg=-0.0866) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= -1.14 (180deg=-1.97!) USER MOD Single : A 6 HIS : no HE2:sc= -3.16 X(o=-3.2,f=-3.4!) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc=-0.00462 (180deg=-0.0774) 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= -0.129 K(o=-0.13,f=-1.9) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 91:sc= 1.29 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -5.38! C(o=-8!,f=-5.4!) USER MOD Single : A 26 LYS NZ :NH3+ -137:sc= 1.08 (180deg=-0.634) 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 -32:sc= 0.471 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -28.552 -7.503 6.831 1.00 0.00 N ATOM 2 CA ARG A 1 -29.663 -6.882 6.058 1.00 0.00 C ATOM 3 C ARG A 1 -29.192 -6.345 4.707 1.00 0.00 C ATOM 4 O ARG A 1 -29.899 -6.468 3.710 1.00 0.00 O ATOM 5 CB ARG A 1 -30.297 -5.759 6.886 1.00 0.00 C ATOM 6 CG ARG A 1 -29.301 -4.761 7.457 1.00 0.00 C ATOM 7 CD ARG A 1 -30.001 -3.513 7.968 1.00 0.00 C ATOM 8 NE ARG A 1 -29.095 -2.646 8.718 1.00 0.00 N ATOM 9 CZ ARG A 1 -29.338 -1.364 8.977 1.00 0.00 C ATOM 10 NH1 ARG A 1 -30.425 -0.779 8.494 1.00 0.00 N ATOM 11 NH2 ARG A 1 -28.485 -0.663 9.709 1.00 0.00 N ATOM 0 H1 ARG A 1 -28.904 -7.808 7.761 1.00 0.00 H new ATOM 0 H2 ARG A 1 -28.186 -8.327 6.312 1.00 0.00 H new ATOM 0 H3 ARG A 1 -27.789 -6.809 6.961 1.00 0.00 H new ATOM 0 HA ARG A 1 -30.405 -7.654 5.855 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -31.012 -5.223 6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -30.860 -6.203 7.707 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -28.743 -5.226 8.270 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -28.578 -4.486 6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -30.418 -2.960 7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -30.837 -3.801 8.605 1.00 0.00 H new ATOM 0 HE ARG A 1 -28.224 -3.048 9.064 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -31.079 -1.312 7.921 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -30.607 0.204 8.695 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -27.642 -1.106 10.074 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -28.671 0.320 9.908 1.00 0.00 H new ATOM 27 N GLY A 2 -28.001 -5.748 4.670 1.00 0.00 N ATOM 28 CA GLY A 2 -27.499 -5.218 3.418 1.00 0.00 C ATOM 29 C GLY A 2 -26.203 -4.442 3.565 1.00 0.00 C ATOM 30 O GLY A 2 -25.289 -4.871 4.267 1.00 0.00 O ATOM 0 H GLY A 2 -27.385 -5.624 5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -27.343 -6.041 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -28.255 -4.567 2.979 1.00 0.00 H new ATOM 34 N PHE A 3 -26.144 -3.302 2.876 1.00 0.00 N ATOM 35 CA PHE A 3 -24.980 -2.408 2.862 1.00 0.00 C ATOM 36 C PHE A 3 -23.663 -3.152 2.630 1.00 0.00 C ATOM 37 O PHE A 3 -22.598 -2.715 3.066 1.00 0.00 O ATOM 38 CB PHE A 3 -24.923 -1.510 4.115 1.00 0.00 C ATOM 39 CG PHE A 3 -24.808 -2.211 5.445 1.00 0.00 C ATOM 40 CD1 PHE A 3 -23.642 -2.867 5.818 1.00 0.00 C ATOM 41 CD2 PHE A 3 -25.869 -2.186 6.336 1.00 0.00 C ATOM 42 CE1 PHE A 3 -23.542 -3.482 7.053 1.00 0.00 C ATOM 43 CE2 PHE A 3 -25.774 -2.803 7.567 1.00 0.00 C ATOM 44 CZ PHE A 3 -24.609 -3.450 7.927 1.00 0.00 C ATOM 0 H PHE A 3 -26.916 -2.966 2.301 1.00 0.00 H new ATOM 0 HA PHE A 3 -25.114 -1.750 2.003 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -24.074 -0.835 4.012 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -25.821 -0.892 4.132 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -22.805 -2.897 5.137 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -26.782 -1.677 6.064 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.629 -3.987 7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -26.611 -2.780 8.249 1.00 0.00 H new ATOM 0 HZ PHE A 3 -24.533 -3.930 8.891 1.00 0.00 H new ATOM 54 N ARG A 4 -23.736 -4.251 1.886 1.00 0.00 N ATOM 55 CA ARG A 4 -22.544 -5.023 1.545 1.00 0.00 C ATOM 56 C ARG A 4 -21.999 -4.572 0.194 1.00 0.00 C ATOM 57 O ARG A 4 -20.856 -4.845 -0.153 1.00 0.00 O ATOM 58 CB ARG A 4 -22.831 -6.529 1.515 1.00 0.00 C ATOM 59 CG ARG A 4 -23.940 -6.948 0.556 1.00 0.00 C ATOM 60 CD ARG A 4 -25.248 -7.198 1.294 1.00 0.00 C ATOM 61 NE ARG A 4 -25.089 -8.183 2.367 1.00 0.00 N ATOM 62 CZ ARG A 4 -24.874 -9.484 2.168 1.00 0.00 C ATOM 63 NH1 ARG A 4 -24.914 -9.997 0.944 1.00 0.00 N ATOM 64 NH2 ARG A 4 -24.638 -10.278 3.201 1.00 0.00 N ATOM 0 H ARG A 4 -24.605 -4.627 1.508 1.00 0.00 H new ATOM 0 HA ARG A 4 -21.799 -4.841 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -21.916 -7.054 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.097 -6.854 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -24.087 -6.171 -0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -23.642 -7.852 0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -25.614 -6.260 1.713 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -26.002 -7.548 0.589 1.00 0.00 H new ATOM 0 HE ARG A 4 -25.147 -7.852 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -25.111 -9.395 0.145 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -24.748 -10.993 0.803 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -24.621 -9.894 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -24.473 -11.273 3.052 1.00 0.00 H new ATOM 78 N LYS A 5 -22.844 -3.885 -0.567 1.00 0.00 N ATOM 79 CA LYS A 5 -22.480 -3.392 -1.887 1.00 0.00 C ATOM 80 C LYS A 5 -21.351 -2.360 -1.795 1.00 0.00 C ATOM 81 O LYS A 5 -20.285 -2.546 -2.386 1.00 0.00 O ATOM 82 CB LYS A 5 -23.724 -2.795 -2.546 1.00 0.00 C ATOM 83 CG LYS A 5 -23.501 -2.249 -3.944 1.00 0.00 C ATOM 84 CD LYS A 5 -24.807 -1.765 -4.563 1.00 0.00 C ATOM 85 CE LYS A 5 -25.551 -2.881 -5.294 1.00 0.00 C ATOM 86 NZ LYS A 5 -25.977 -3.985 -4.388 1.00 0.00 N ATOM 0 H LYS A 5 -23.797 -3.656 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 5 -22.109 -4.216 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -24.499 -3.561 -2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -24.104 -1.993 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -22.787 -1.426 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.062 -3.023 -4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.447 -1.356 -3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.597 -0.954 -5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -26.429 -2.463 -5.787 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -24.909 -3.287 -6.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -26.719 -4.547 -4.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.162 -4.595 -4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -26.348 -3.584 -3.503 1.00 0.00 H new ATOM 100 N HIS A 6 -21.575 -1.280 -1.042 1.00 0.00 N ATOM 101 CA HIS A 6 -20.545 -0.252 -0.884 1.00 0.00 C ATOM 102 C HIS A 6 -19.386 -0.785 -0.046 1.00 0.00 C ATOM 103 O HIS A 6 -18.247 -0.340 -0.183 1.00 0.00 O ATOM 104 CB HIS A 6 -21.108 1.060 -0.313 1.00 0.00 C ATOM 105 CG HIS A 6 -21.650 0.992 1.081 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.043 2.116 1.771 1.00 0.00 N ATOM 107 CD2 HIS A 6 -21.872 -0.049 1.914 1.00 0.00 C ATOM 108 CE1 HIS A 6 -22.478 1.768 2.965 1.00 0.00 C ATOM 109 NE2 HIS A 6 -22.383 0.457 3.080 1.00 0.00 N ATOM 0 H HIS A 6 -22.444 -1.097 -0.541 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.166 -0.010 -1.877 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.319 1.812 -0.338 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.902 1.409 -0.973 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -22.004 3.070 1.413 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.681 -1.090 1.699 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.850 2.442 3.722 1.00 0.00 H new ATOM 118 N PHE A 7 -19.681 -1.774 0.793 1.00 0.00 N ATOM 119 CA PHE A 7 -18.669 -2.408 1.628 1.00 0.00 C ATOM 120 C PHE A 7 -17.713 -3.191 0.740 1.00 0.00 C ATOM 121 O PHE A 7 -16.506 -3.176 0.919 1.00 0.00 O ATOM 122 CB PHE A 7 -19.337 -3.345 2.642 1.00 0.00 C ATOM 123 CG PHE A 7 -18.365 -4.126 3.482 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.376 -5.512 3.468 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.444 -3.477 4.287 1.00 0.00 C ATOM 126 CE1 PHE A 7 -17.486 -6.234 4.239 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.551 -4.193 5.060 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.572 -5.573 5.036 1.00 0.00 C ATOM 0 H PHE A 7 -20.620 -2.155 0.912 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.115 -1.645 2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.978 -2.756 3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.982 -4.042 2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.089 -6.034 2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.424 -2.397 4.311 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -17.505 -7.314 4.219 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.837 -3.674 5.682 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.875 -6.135 5.640 1.00 0.00 H new ATOM 138 N ASN A 8 -18.280 -3.860 -0.242 1.00 0.00 N ATOM 139 CA ASN A 8 -17.514 -4.643 -1.193 1.00 0.00 C ATOM 140 C ASN A 8 -16.506 -3.763 -1.919 1.00 0.00 C ATOM 141 O ASN A 8 -15.385 -4.182 -2.197 1.00 0.00 O ATOM 142 CB ASN A 8 -18.478 -5.317 -2.180 1.00 0.00 C ATOM 143 CG ASN A 8 -17.878 -5.550 -3.555 1.00 0.00 C ATOM 144 OD1 ASN A 8 -17.702 -4.614 -4.337 1.00 0.00 O ATOM 145 ND2 ASN A 8 -17.571 -6.803 -3.863 1.00 0.00 N ATOM 0 H ASN A 8 -19.287 -3.877 -0.405 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.953 -5.414 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.798 -6.273 -1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -19.370 -4.699 -2.282 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -17.173 -7.021 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.733 -7.549 -3.186 1.00 0.00 H new ATOM 152 N LYS A 9 -16.914 -2.540 -2.223 1.00 0.00 N ATOM 153 CA LYS A 9 -16.053 -1.595 -2.919 1.00 0.00 C ATOM 154 C LYS A 9 -14.871 -1.170 -2.053 1.00 0.00 C ATOM 155 O LYS A 9 -13.751 -1.042 -2.552 1.00 0.00 O ATOM 156 CB LYS A 9 -16.868 -0.393 -3.384 1.00 0.00 C ATOM 157 CG LYS A 9 -17.824 -0.742 -4.517 1.00 0.00 C ATOM 158 CD LYS A 9 -19.194 -0.127 -4.306 1.00 0.00 C ATOM 159 CE LYS A 9 -20.177 -0.551 -5.382 1.00 0.00 C ATOM 160 NZ LYS A 9 -19.760 -0.089 -6.731 1.00 0.00 N ATOM 0 H LYS A 9 -17.840 -2.177 -1.997 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.637 -2.090 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -17.436 0.005 -2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.191 0.396 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.410 -0.392 -5.463 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -17.919 -1.825 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.577 -0.420 -3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.107 0.960 -4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -20.267 -1.637 -5.383 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.163 -0.149 -5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.521 -0.280 -7.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.567 0.933 -6.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.899 -0.596 -7.021 1.00 0.00 H new ATOM 174 N LEU A 10 -15.096 -0.979 -0.753 1.00 0.00 N ATOM 175 CA LEU A 10 -13.998 -0.609 0.133 1.00 0.00 C ATOM 176 C LEU A 10 -13.094 -1.822 0.309 1.00 0.00 C ATOM 177 O LEU A 10 -11.885 -1.690 0.459 1.00 0.00 O ATOM 178 CB LEU A 10 -14.492 -0.049 1.481 1.00 0.00 C ATOM 179 CG LEU A 10 -15.115 -1.044 2.466 1.00 0.00 C ATOM 180 CD1 LEU A 10 -14.047 -1.753 3.290 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.111 -0.332 3.371 1.00 0.00 C ATOM 0 H LEU A 10 -16.005 -1.072 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.430 0.204 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.649 0.433 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.228 0.728 1.275 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.644 -1.804 1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.523 -2.451 3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.377 -2.298 2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.476 -1.017 3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -16.547 -1.049 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.599 0.451 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.901 0.112 2.765 1.00 0.00 H new ATOM 193 N VAL A 11 -13.703 -3.009 0.235 1.00 0.00 N ATOM 194 CA VAL A 11 -12.980 -4.273 0.331 1.00 0.00 C ATOM 195 C VAL A 11 -12.071 -4.452 -0.882 1.00 0.00 C ATOM 196 O VAL A 11 -10.955 -4.967 -0.778 1.00 0.00 O ATOM 197 CB VAL A 11 -13.955 -5.468 0.422 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.229 -6.790 0.200 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.663 -5.468 1.769 1.00 0.00 C ATOM 0 H VAL A 11 -14.709 -3.117 0.107 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.378 -4.245 1.239 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.699 -5.359 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.941 -7.612 0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -12.769 -6.791 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.457 -6.913 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.347 -6.315 1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.926 -5.548 2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.224 -4.541 1.885 1.00 0.00 H new ATOM 209 N LYS A 12 -12.564 -4.009 -2.033 1.00 0.00 N ATOM 210 CA LYS A 12 -11.823 -4.101 -3.284 1.00 0.00 C ATOM 211 C LYS A 12 -10.488 -3.383 -3.159 1.00 0.00 C ATOM 212 O LYS A 12 -9.474 -3.822 -3.699 1.00 0.00 O ATOM 213 CB LYS A 12 -12.643 -3.486 -4.424 1.00 0.00 C ATOM 214 CG LYS A 12 -12.587 -4.279 -5.719 1.00 0.00 C ATOM 215 CD LYS A 12 -13.177 -5.675 -5.551 1.00 0.00 C ATOM 216 CE LYS A 12 -14.640 -5.632 -5.133 1.00 0.00 C ATOM 217 NZ LYS A 12 -15.502 -5.002 -6.172 1.00 0.00 N ATOM 0 H LYS A 12 -13.484 -3.578 -2.125 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.637 -5.152 -3.505 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.682 -3.401 -4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.283 -2.475 -4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.132 -3.745 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.552 -4.359 -6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.084 -6.222 -6.489 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.603 -6.223 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.991 -6.645 -4.938 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.734 -5.077 -4.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.470 -4.901 -5.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.124 -4.064 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.514 -5.601 -7.022 1.00 0.00 H new ATOM 231 N LYS A 13 -10.505 -2.271 -2.444 1.00 0.00 N ATOM 232 CA LYS A 13 -9.311 -1.474 -2.234 1.00 0.00 C ATOM 233 C LYS A 13 -8.656 -1.824 -0.905 1.00 0.00 C ATOM 234 O LYS A 13 -7.488 -1.522 -0.690 1.00 0.00 O ATOM 235 CB LYS A 13 -9.659 0.010 -2.259 1.00 0.00 C ATOM 236 CG LYS A 13 -8.445 0.925 -2.297 1.00 0.00 C ATOM 237 CD LYS A 13 -8.827 2.362 -1.988 1.00 0.00 C ATOM 238 CE LYS A 13 -9.964 2.841 -2.876 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.371 4.239 -2.561 1.00 0.00 N ATOM 0 H LYS A 13 -11.342 -1.898 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.609 -1.694 -3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.282 0.213 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.255 0.249 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.704 0.580 -1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.979 0.874 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.122 2.444 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.960 3.008 -2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.658 2.780 -3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.821 2.179 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.149 4.524 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.688 4.294 -1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.561 4.876 -2.701 1.00 0.00 H new ATOM 253 N VAL A 14 -9.421 -2.446 -0.010 1.00 0.00 N ATOM 254 CA VAL A 14 -8.917 -2.815 1.309 1.00 0.00 C ATOM 255 C VAL A 14 -7.652 -3.645 1.178 1.00 0.00 C ATOM 256 O VAL A 14 -6.739 -3.522 1.981 1.00 0.00 O ATOM 257 CB VAL A 14 -9.981 -3.570 2.144 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.707 -5.070 2.206 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.084 -2.978 3.542 1.00 0.00 C ATOM 0 H VAL A 14 -10.394 -2.705 -0.176 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.682 -1.893 1.841 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.939 -3.442 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.479 -5.557 2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.713 -5.483 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.733 -5.243 2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.837 -3.522 4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.120 -3.059 4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.370 -1.928 3.473 1.00 0.00 H new ATOM 269 N LYS A 15 -7.594 -4.475 0.145 1.00 0.00 N ATOM 270 CA LYS A 15 -6.420 -5.300 -0.092 1.00 0.00 C ATOM 271 C LYS A 15 -5.206 -4.408 -0.335 1.00 0.00 C ATOM 272 O LYS A 15 -4.113 -4.691 0.144 1.00 0.00 O ATOM 273 CB LYS A 15 -6.652 -6.249 -1.272 1.00 0.00 C ATOM 274 CG LYS A 15 -7.046 -5.553 -2.566 1.00 0.00 C ATOM 275 CD LYS A 15 -7.524 -6.549 -3.612 1.00 0.00 C ATOM 276 CE LYS A 15 -6.444 -7.565 -3.961 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.921 -8.559 -4.962 1.00 0.00 N ATOM 0 H LYS A 15 -8.342 -4.594 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.232 -5.912 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.743 -6.824 -1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.433 -6.960 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.835 -4.828 -2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.193 -4.996 -2.955 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.407 -7.070 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.824 -6.014 -4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.570 -7.046 -4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.127 -8.084 -3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.157 -9.233 -5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.740 -9.073 -4.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.199 -8.067 -5.835 1.00 0.00 H new ATOM 291 N HIS A 16 -5.414 -3.309 -1.056 1.00 0.00 N ATOM 292 CA HIS A 16 -4.339 -2.361 -1.326 1.00 0.00 C ATOM 293 C HIS A 16 -3.985 -1.602 -0.053 1.00 0.00 C ATOM 294 O HIS A 16 -2.820 -1.384 0.246 1.00 0.00 O ATOM 295 CB HIS A 16 -4.742 -1.362 -2.415 1.00 0.00 C ATOM 296 CG HIS A 16 -3.645 -0.405 -2.781 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.551 -0.768 -3.537 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.466 0.903 -2.473 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.748 0.274 -3.676 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.281 1.297 -3.042 1.00 0.00 N ATOM 0 H HIS A 16 -6.314 -3.054 -1.462 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.474 -2.925 -1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.048 -1.911 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.610 -0.796 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.132 1.520 -1.888 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.814 0.284 -4.218 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.878 2.232 -2.983 1.00 0.00 H new ATOM 309 N THR A 17 -5.015 -1.203 0.684 1.00 0.00 N ATOM 310 CA THR A 17 -4.852 -0.461 1.927 1.00 0.00 C ATOM 311 C THR A 17 -4.013 -1.249 2.930 1.00 0.00 C ATOM 312 O THR A 17 -3.082 -0.717 3.530 1.00 0.00 O ATOM 313 CB THR A 17 -6.229 -0.141 2.547 1.00 0.00 C ATOM 314 OG1 THR A 17 -7.115 0.365 1.537 1.00 0.00 O ATOM 315 CG2 THR A 17 -6.102 0.879 3.670 1.00 0.00 C ATOM 0 H THR A 17 -5.987 -1.385 0.436 1.00 0.00 H new ATOM 0 HA THR A 17 -4.335 0.470 1.693 1.00 0.00 H new ATOM 0 HB THR A 17 -6.634 -1.063 2.963 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.987 0.564 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.088 1.085 4.088 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.453 0.482 4.450 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.675 1.801 3.277 1.00 0.00 H new ATOM 323 N ILE A 18 -4.341 -2.524 3.093 1.00 0.00 N ATOM 324 CA ILE A 18 -3.619 -3.396 4.008 1.00 0.00 C ATOM 325 C ILE A 18 -2.182 -3.569 3.537 1.00 0.00 C ATOM 326 O ILE A 18 -1.246 -3.548 4.339 1.00 0.00 O ATOM 327 CB ILE A 18 -4.296 -4.781 4.129 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.721 -4.632 4.677 1.00 0.00 C ATOM 329 CG2 ILE A 18 -3.476 -5.700 5.027 1.00 0.00 C ATOM 330 CD1 ILE A 18 -6.504 -5.929 4.703 1.00 0.00 C ATOM 0 H ILE A 18 -5.109 -2.979 2.599 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.631 -2.927 4.992 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.350 -5.227 3.136 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.671 -4.228 5.688 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.260 -3.905 4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.968 -6.670 5.101 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.480 -5.829 4.603 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.393 -5.259 6.020 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.501 -5.744 5.103 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.586 -6.325 3.691 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.989 -6.653 5.335 1.00 0.00 H new ATOM 342 N SER A 19 -2.011 -3.730 2.228 1.00 0.00 N ATOM 343 CA SER A 19 -0.684 -3.892 1.653 1.00 0.00 C ATOM 344 C SER A 19 0.173 -2.667 1.941 1.00 0.00 C ATOM 345 O SER A 19 1.320 -2.793 2.327 1.00 0.00 O ATOM 346 CB SER A 19 -0.767 -4.110 0.139 1.00 0.00 C ATOM 347 OG SER A 19 -1.601 -5.209 -0.180 1.00 0.00 O ATOM 0 H SER A 19 -2.773 -3.751 1.550 1.00 0.00 H new ATOM 0 HA SER A 19 -0.227 -4.769 2.111 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.151 -3.209 -0.339 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.232 -4.282 -0.261 1.00 0.00 H new ATOM 0 HG SER A 19 -2.521 -4.896 -0.304 1.00 0.00 H new ATOM 353 N GLU A 20 -0.402 -1.482 1.751 1.00 0.00 N ATOM 354 CA GLU A 20 0.304 -0.220 1.985 1.00 0.00 C ATOM 355 C GLU A 20 1.025 -0.224 3.326 1.00 0.00 C ATOM 356 O GLU A 20 2.210 0.100 3.413 1.00 0.00 O ATOM 357 CB GLU A 20 -0.691 0.944 1.961 1.00 0.00 C ATOM 358 CG GLU A 20 -1.233 1.284 0.579 1.00 0.00 C ATOM 359 CD GLU A 20 -0.384 2.304 -0.163 1.00 0.00 C ATOM 360 OE1 GLU A 20 -0.779 2.697 -1.281 1.00 0.00 O ATOM 361 OE2 GLU A 20 0.675 2.706 0.365 1.00 0.00 O ATOM 0 H GLU A 20 -1.364 -1.367 1.433 1.00 0.00 H new ATOM 0 HA GLU A 20 1.043 -0.103 1.193 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.528 0.703 2.616 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.206 1.828 2.375 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.295 0.372 -0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.248 1.669 0.678 1.00 0.00 H new ATOM 368 N THR A 21 0.285 -0.573 4.365 1.00 0.00 N ATOM 369 CA THR A 21 0.800 -0.603 5.727 1.00 0.00 C ATOM 370 C THR A 21 2.098 -1.407 5.867 1.00 0.00 C ATOM 371 O THR A 21 2.994 -1.013 6.612 1.00 0.00 O ATOM 372 CB THR A 21 -0.266 -1.184 6.676 1.00 0.00 C ATOM 373 OG1 THR A 21 -1.493 -0.460 6.522 1.00 0.00 O ATOM 374 CG2 THR A 21 0.188 -1.113 8.128 1.00 0.00 C ATOM 0 H THR A 21 -0.695 -0.845 4.289 1.00 0.00 H new ATOM 0 HA THR A 21 1.033 0.428 5.994 1.00 0.00 H new ATOM 0 HB THR A 21 -0.417 -2.232 6.416 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.170 -0.832 7.125 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.586 -1.531 8.772 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.108 -1.684 8.250 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.367 -0.074 8.403 1.00 0.00 H new ATOM 382 N ALA A 22 2.190 -2.544 5.183 1.00 0.00 N ATOM 383 CA ALA A 22 3.377 -3.395 5.283 1.00 0.00 C ATOM 384 C ALA A 22 4.255 -3.343 4.037 1.00 0.00 C ATOM 385 O ALA A 22 5.346 -3.912 4.020 1.00 0.00 O ATOM 386 CB ALA A 22 2.964 -4.831 5.567 1.00 0.00 C ATOM 0 H ALA A 22 1.465 -2.897 4.558 1.00 0.00 H new ATOM 0 HA ALA A 22 3.975 -3.007 6.108 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.853 -5.458 5.640 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.413 -4.872 6.507 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.330 -5.194 4.758 1.00 0.00 H new ATOM 392 N HIS A 23 3.789 -2.668 2.998 1.00 0.00 N ATOM 393 CA HIS A 23 4.557 -2.571 1.766 1.00 0.00 C ATOM 394 C HIS A 23 5.347 -1.285 1.758 1.00 0.00 C ATOM 395 O HIS A 23 6.225 -1.113 0.946 1.00 0.00 O ATOM 396 CB HIS A 23 3.663 -2.708 0.508 1.00 0.00 C ATOM 397 CG HIS A 23 3.057 -1.441 -0.054 1.00 0.00 C ATOM 398 ND1 HIS A 23 3.196 -0.131 0.281 1.00 0.00 N flip ATOM 399 CD2 HIS A 23 2.193 -1.457 -1.130 1.00 0.00 C flip ATOM 400 CE1 HIS A 23 2.427 0.601 -0.591 1.00 0.00 C flip ATOM 401 NE2 HIS A 23 1.834 -0.222 -1.430 1.00 0.00 N flip ATOM 0 H HIS A 23 2.892 -2.183 2.982 1.00 0.00 H new ATOM 0 HA HIS A 23 5.255 -3.408 1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.256 -3.176 -0.278 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.850 -3.394 0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.861 -2.345 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.326 1.676 -0.589 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.203 0.049 -2.185 1.00 0.00 H new ATOM 410 N VAL A 24 5.018 -0.389 2.681 1.00 0.00 N ATOM 411 CA VAL A 24 5.688 0.900 2.796 1.00 0.00 C ATOM 412 C VAL A 24 7.191 0.732 3.015 1.00 0.00 C ATOM 413 O VAL A 24 7.982 1.596 2.641 1.00 0.00 O ATOM 414 CB VAL A 24 5.077 1.725 3.946 1.00 0.00 C ATOM 415 CG1 VAL A 24 5.317 1.047 5.288 1.00 0.00 C ATOM 416 CG2 VAL A 24 5.619 3.146 3.942 1.00 0.00 C ATOM 0 H VAL A 24 4.280 -0.536 3.370 1.00 0.00 H new ATOM 0 HA VAL A 24 5.540 1.432 1.856 1.00 0.00 H new ATOM 0 HB VAL A 24 4.000 1.780 3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.877 1.648 6.083 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.858 0.059 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.389 0.948 5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.173 3.708 4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.702 3.123 4.065 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.371 3.627 2.996 1.00 0.00 H new ATOM 426 N ALA A 25 7.580 -0.388 3.610 1.00 0.00 N ATOM 427 CA ALA A 25 8.990 -0.664 3.855 1.00 0.00 C ATOM 428 C ALA A 25 9.769 -0.601 2.544 1.00 0.00 C ATOM 429 O ALA A 25 10.905 -0.129 2.501 1.00 0.00 O ATOM 430 CB ALA A 25 9.159 -2.025 4.515 1.00 0.00 C ATOM 0 H ALA A 25 6.943 -1.117 3.931 1.00 0.00 H new ATOM 0 HA ALA A 25 9.385 0.093 4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.218 -2.215 4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.625 -2.037 5.465 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.755 -2.799 3.862 1.00 0.00 H new ATOM 436 N LYS A 26 9.137 -1.078 1.473 1.00 0.00 N ATOM 437 CA LYS A 26 9.755 -1.077 0.148 1.00 0.00 C ATOM 438 C LYS A 26 9.231 0.090 -0.696 1.00 0.00 C ATOM 439 O LYS A 26 9.976 0.736 -1.428 1.00 0.00 O ATOM 440 CB LYS A 26 9.480 -2.407 -0.574 1.00 0.00 C ATOM 441 CG LYS A 26 8.036 -2.582 -1.033 1.00 0.00 C ATOM 442 CD LYS A 26 7.852 -3.831 -1.889 1.00 0.00 C ATOM 443 CE LYS A 26 8.766 -3.831 -3.111 1.00 0.00 C ATOM 444 NZ LYS A 26 8.580 -2.615 -3.953 1.00 0.00 N ATOM 0 H LYS A 26 8.196 -1.471 1.497 1.00 0.00 H new ATOM 0 HA LYS A 26 10.831 -0.959 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.136 -2.479 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.740 -3.230 0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.384 -2.641 -0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.728 -1.705 -1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.054 -4.716 -1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.814 -3.897 -2.214 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.805 -3.890 -2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.568 -4.720 -3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.565 -2.887 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.680 -2.156 -3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.364 -1.953 -3.785 1.00 0.00 H new ATOM 458 N ASP A 27 7.936 0.325 -0.592 1.00 0.00 N ATOM 459 CA ASP A 27 7.241 1.370 -1.328 1.00 0.00 C ATOM 460 C ASP A 27 7.035 2.617 -0.472 1.00 0.00 C ATOM 461 O ASP A 27 5.967 3.227 -0.500 1.00 0.00 O ATOM 462 CB ASP A 27 5.878 0.845 -1.803 1.00 0.00 C ATOM 463 CG ASP A 27 5.978 -0.262 -2.840 1.00 0.00 C ATOM 464 OD1 ASP A 27 4.935 -0.882 -3.140 1.00 0.00 O ATOM 465 OD2 ASP A 27 7.088 -0.507 -3.369 1.00 0.00 O ATOM 0 H ASP A 27 7.323 -0.215 0.019 1.00 0.00 H new ATOM 0 HA ASP A 27 7.857 1.645 -2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.321 0.475 -0.942 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.306 1.673 -2.222 1.00 0.00 H new ATOM 470 N THR A 28 8.054 2.994 0.285 1.00 0.00 N ATOM 471 CA THR A 28 7.968 4.173 1.144 1.00 0.00 C ATOM 472 C THR A 28 7.785 5.448 0.319 1.00 0.00 C ATOM 473 O THR A 28 6.970 6.307 0.659 1.00 0.00 O ATOM 474 CB THR A 28 9.210 4.315 2.050 1.00 0.00 C ATOM 475 OG1 THR A 28 9.132 5.531 2.805 1.00 0.00 O ATOM 476 CG2 THR A 28 10.499 4.299 1.239 1.00 0.00 C ATOM 0 H THR A 28 8.948 2.505 0.325 1.00 0.00 H new ATOM 0 HA THR A 28 7.093 4.033 1.779 1.00 0.00 H new ATOM 0 HB THR A 28 9.224 3.462 2.728 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.923 5.612 3.378 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.352 4.401 1.910 1.00 0.00 H new ATOM 0 HG22 THR A 28 10.575 3.357 0.696 1.00 0.00 H new ATOM 0 HG23 THR A 28 10.493 5.127 0.530 1.00 0.00 H new ATOM 484 N ALA A 29 8.544 5.565 -0.763 1.00 0.00 N ATOM 485 CA ALA A 29 8.458 6.734 -1.633 1.00 0.00 C ATOM 486 C ALA A 29 8.755 6.371 -3.087 1.00 0.00 C ATOM 487 O ALA A 29 8.795 7.243 -3.956 1.00 0.00 O ATOM 488 CB ALA A 29 9.408 7.821 -1.150 1.00 0.00 C ATOM 0 H ALA A 29 9.226 4.867 -1.060 1.00 0.00 H new ATOM 0 HA ALA A 29 7.436 7.112 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.334 8.687 -1.807 1.00 0.00 H new ATOM 0 HB2 ALA A 29 9.141 8.113 -0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.430 7.443 -1.162 1.00 0.00 H new ATOM 494 N VAL A 30 8.948 5.079 -3.354 1.00 0.00 N ATOM 495 CA VAL A 30 9.226 4.619 -4.707 1.00 0.00 C ATOM 496 C VAL A 30 7.991 4.804 -5.581 1.00 0.00 C ATOM 497 O VAL A 30 8.094 5.068 -6.776 1.00 0.00 O ATOM 498 CB VAL A 30 9.683 3.144 -4.732 1.00 0.00 C ATOM 499 CG1 VAL A 30 8.531 2.203 -4.413 1.00 0.00 C ATOM 500 CG2 VAL A 30 10.315 2.799 -6.073 1.00 0.00 C ATOM 0 H VAL A 30 8.916 4.339 -2.653 1.00 0.00 H new ATOM 0 HA VAL A 30 10.045 5.220 -5.102 1.00 0.00 H new ATOM 0 HB VAL A 30 10.438 3.014 -3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.885 1.172 -4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.141 2.428 -3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.740 2.333 -5.151 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.630 1.755 -6.069 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.587 2.955 -6.869 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.181 3.439 -6.242 1.00 0.00 H new ATOM 510 N ILE A 31 6.819 4.688 -4.964 1.00 0.00 N ATOM 511 CA ILE A 31 5.565 4.877 -5.675 1.00 0.00 C ATOM 512 C ILE A 31 5.477 6.323 -6.122 1.00 0.00 C ATOM 513 O ILE A 31 5.010 6.614 -7.212 1.00 0.00 O ATOM 514 CB ILE A 31 4.336 4.522 -4.810 1.00 0.00 C ATOM 515 CG1 ILE A 31 4.441 3.081 -4.298 1.00 0.00 C ATOM 516 CG2 ILE A 31 3.047 4.718 -5.601 1.00 0.00 C ATOM 517 CD1 ILE A 31 4.544 2.044 -5.399 1.00 0.00 C ATOM 0 H ILE A 31 6.714 4.464 -3.974 1.00 0.00 H new ATOM 0 HA ILE A 31 5.555 4.203 -6.531 1.00 0.00 H new ATOM 0 HB ILE A 31 4.314 5.193 -3.951 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.315 2.998 -3.652 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.568 2.859 -3.684 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.193 4.463 -4.974 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.968 5.759 -5.916 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.058 4.073 -6.480 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.615 1.050 -4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.659 2.097 -6.033 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.433 2.238 -6.000 1.00 0.00 H new ATOM 529 N ALA A 32 5.974 7.226 -5.278 1.00 0.00 N ATOM 530 CA ALA A 32 6.004 8.652 -5.586 1.00 0.00 C ATOM 531 C ALA A 32 7.170 8.960 -6.529 1.00 0.00 C ATOM 532 O ALA A 32 7.953 9.883 -6.302 1.00 0.00 O ATOM 533 CB ALA A 32 6.117 9.467 -4.303 1.00 0.00 C ATOM 0 H ALA A 32 6.365 6.990 -4.366 1.00 0.00 H new ATOM 0 HA ALA A 32 5.074 8.927 -6.084 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.138 10.529 -4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.259 9.259 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.034 9.197 -3.780 1.00 0.00 H new ATOM 539 N GLY A 33 7.274 8.159 -7.582 1.00 0.00 N ATOM 540 CA GLY A 33 8.326 8.300 -8.567 1.00 0.00 C ATOM 541 C GLY A 33 8.145 7.301 -9.695 1.00 0.00 C ATOM 542 O GLY A 33 8.439 7.592 -10.852 1.00 0.00 O ATOM 0 H GLY A 33 6.627 7.393 -7.773 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.321 9.313 -8.968 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.296 8.149 -8.094 1.00 0.00 H new ATOM 546 N SER A 34 7.648 6.116 -9.346 1.00 0.00 N ATOM 547 CA SER A 34 7.406 5.051 -10.312 1.00 0.00 C ATOM 548 C SER A 34 6.060 4.379 -10.036 1.00 0.00 C ATOM 549 O SER A 34 5.980 3.162 -9.866 1.00 0.00 O ATOM 550 CB SER A 34 8.537 4.019 -10.257 1.00 0.00 C ATOM 551 OG SER A 34 9.795 4.626 -10.504 1.00 0.00 O ATOM 0 H SER A 34 7.403 5.869 -8.387 1.00 0.00 H new ATOM 0 HA SER A 34 7.379 5.486 -11.311 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.548 3.538 -9.279 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.356 3.237 -10.994 1.00 0.00 H new ATOM 0 HG SER A 34 10.500 3.947 -10.462 1.00 0.00 H new ATOM 557 N GLY A 35 5.005 5.188 -9.988 1.00 0.00 N ATOM 558 CA GLY A 35 3.672 4.666 -9.733 1.00 0.00 C ATOM 559 C GLY A 35 2.620 5.761 -9.675 1.00 0.00 C ATOM 560 O GLY A 35 1.538 5.629 -10.248 1.00 0.00 O ATOM 0 H GLY A 35 5.049 6.198 -10.121 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.408 3.954 -10.515 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.674 4.118 -8.791 1.00 0.00 H new ATOM 564 N ALA A 36 2.950 6.848 -8.989 1.00 0.00 N ATOM 565 CA ALA A 36 2.054 7.986 -8.841 1.00 0.00 C ATOM 566 C ALA A 36 1.663 8.540 -10.201 1.00 0.00 C ATOM 567 O ALA A 36 0.518 8.930 -10.417 1.00 0.00 O ATOM 568 CB ALA A 36 2.713 9.064 -7.991 1.00 0.00 C ATOM 0 H ALA A 36 3.848 6.965 -8.519 1.00 0.00 H new ATOM 0 HA ALA A 36 1.146 7.652 -8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.034 9.911 -7.887 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.943 8.660 -7.005 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.634 9.394 -8.472 1.00 0.00 H new ATOM 574 N ALA A 37 2.624 8.558 -11.119 1.00 0.00 N ATOM 575 CA ALA A 37 2.384 9.048 -12.469 1.00 0.00 C ATOM 576 C ALA A 37 1.334 8.192 -13.164 1.00 0.00 C ATOM 577 O ALA A 37 0.486 8.700 -13.896 1.00 0.00 O ATOM 578 CB ALA A 37 3.679 9.058 -13.269 1.00 0.00 C ATOM 0 H ALA A 37 3.578 8.238 -10.951 1.00 0.00 H new ATOM 0 HA ALA A 37 2.011 10.070 -12.406 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.482 9.427 -14.276 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.404 9.708 -12.780 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.080 8.046 -13.325 1.00 0.00 H new ATOM 584 N VAL A 38 1.390 6.886 -12.915 1.00 0.00 N ATOM 585 CA VAL A 38 0.433 5.959 -13.505 1.00 0.00 C ATOM 586 C VAL A 38 -0.965 6.263 -12.983 1.00 0.00 C ATOM 587 O VAL A 38 -1.928 6.300 -13.745 1.00 0.00 O ATOM 588 CB VAL A 38 0.788 4.489 -13.190 1.00 0.00 C ATOM 589 CG1 VAL A 38 -0.153 3.539 -13.920 1.00 0.00 C ATOM 590 CG2 VAL A 38 2.239 4.198 -13.552 1.00 0.00 C ATOM 0 H VAL A 38 2.086 6.449 -12.311 1.00 0.00 H new ATOM 0 HA VAL A 38 0.469 6.091 -14.586 1.00 0.00 H new ATOM 0 HB VAL A 38 0.666 4.330 -12.119 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.115 2.509 -13.684 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.179 3.729 -13.604 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.069 3.699 -14.995 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.470 3.158 -13.323 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.391 4.377 -14.616 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.895 4.850 -12.976 1.00 0.00 H new ATOM 600 N VAL A 39 -1.055 6.498 -11.675 1.00 0.00 N ATOM 601 CA VAL A 39 -2.328 6.820 -11.034 1.00 0.00 C ATOM 602 C VAL A 39 -2.898 8.118 -11.605 1.00 0.00 C ATOM 603 O VAL A 39 -4.108 8.269 -11.761 1.00 0.00 O ATOM 604 CB VAL A 39 -2.167 6.965 -9.505 1.00 0.00 C ATOM 605 CG1 VAL A 39 -3.519 7.159 -8.833 1.00 0.00 C ATOM 606 CG2 VAL A 39 -1.442 5.756 -8.924 1.00 0.00 C ATOM 0 H VAL A 39 -0.259 6.471 -11.037 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.014 5.997 -11.236 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.564 7.851 -9.309 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.379 7.259 -7.757 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.993 8.060 -9.222 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.154 6.297 -9.038 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.338 5.877 -7.846 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.015 4.853 -9.134 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.454 5.672 -9.376 1.00 0.00 H new ATOM 616 N ALA A 40 -2.006 9.050 -11.917 1.00 0.00 N ATOM 617 CA ALA A 40 -2.399 10.332 -12.482 1.00 0.00 C ATOM 618 C ALA A 40 -2.886 10.152 -13.914 1.00 0.00 C ATOM 619 O ALA A 40 -3.800 10.840 -14.368 1.00 0.00 O ATOM 620 CB ALA A 40 -1.237 11.314 -12.433 1.00 0.00 C ATOM 0 H ALA A 40 -1.000 8.939 -11.787 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.217 10.738 -11.887 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.548 12.268 -12.860 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.930 11.463 -11.398 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.400 10.916 -13.007 1.00 0.00 H new ATOM 626 N ALA A 41 -2.261 9.215 -14.622 1.00 0.00 N ATOM 627 CA ALA A 41 -2.617 8.927 -16.004 1.00 0.00 C ATOM 628 C ALA A 41 -4.008 8.309 -16.095 1.00 0.00 C ATOM 629 O ALA A 41 -4.802 8.668 -16.965 1.00 0.00 O ATOM 630 CB ALA A 41 -1.583 8.004 -16.634 1.00 0.00 C ATOM 0 H ALA A 41 -1.501 8.641 -14.257 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.630 9.868 -16.554 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.862 7.797 -17.667 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.605 8.484 -16.611 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.541 7.069 -16.075 1.00 0.00 H new ATOM 636 N THR A 42 -4.295 7.377 -15.193 1.00 0.00 N ATOM 637 CA THR A 42 -5.586 6.700 -15.167 1.00 0.00 C ATOM 638 C THR A 42 -5.738 5.880 -13.884 1.00 0.00 C ATOM 639 O THR A 42 -6.855 5.385 -13.621 1.00 0.00 O ATOM 640 CB THR A 42 -5.759 5.777 -16.397 1.00 0.00 C ATOM 641 OG1 THR A 42 -7.065 5.178 -16.408 1.00 0.00 O ATOM 642 CG2 THR A 42 -4.696 4.686 -16.417 1.00 0.00 C ATOM 643 OXT THR A 42 -4.735 5.739 -13.153 1.00 0.00 O ATOM 0 H THR A 42 -3.647 7.072 -14.467 1.00 0.00 H new ATOM 0 HA THR A 42 -6.360 7.467 -15.197 1.00 0.00 H new ATOM 0 HB THR A 42 -5.645 6.395 -17.288 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.369 5.038 -15.487 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.842 4.052 -17.292 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.707 5.142 -16.460 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.778 4.082 -15.514 1.00 0.00 H new TER 651 THR A 42