USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 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+ 174:sc= 0 (180deg=-0.0214) USER MOD Single : A 5 LYS NZ :NH3+ 173:sc= -0.0132 (180deg=-0.0993) USER MOD Single : A 6 HIS : no HD1:sc= -3.42! K(o=-3.4!,f=-0.59) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.024) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc=-0.00454 (180deg=-0.11) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 17 THR OG1 : rot 65:sc= 0.733 USER MOD Single : A 19 SER OG : rot 74:sc= 0.18 USER MOD Single : A 21 THR OG1 : rot 93:sc= 1.22 USER MOD Single : A 23 HIS : no HE2:sc= -4.1 K(o=-4.1,f=-5.7) 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 -59:sc= 0.103 USER MOD Single : A 42 THR OG1 : rot 73:sc= 0.751 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -27.782 -7.097 5.382 1.00 0.00 N ATOM 2 CA ARG A 1 -27.929 -8.505 4.932 1.00 0.00 C ATOM 3 C ARG A 1 -28.246 -8.566 3.435 1.00 0.00 C ATOM 4 O ARG A 1 -29.118 -9.317 3.001 1.00 0.00 O ATOM 5 CB ARG A 1 -29.048 -9.150 5.758 1.00 0.00 C ATOM 6 CG ARG A 1 -29.108 -10.666 5.650 1.00 0.00 C ATOM 7 CD ARG A 1 -30.132 -11.245 6.616 1.00 0.00 C ATOM 8 NE ARG A 1 -30.160 -12.706 6.581 1.00 0.00 N ATOM 9 CZ ARG A 1 -30.641 -13.423 5.570 1.00 0.00 C ATOM 10 NH1 ARG A 1 -31.190 -12.823 4.521 1.00 0.00 N ATOM 11 NH2 ARG A 1 -30.584 -14.744 5.612 1.00 0.00 N ATOM 0 H1 ARG A 1 -27.669 -7.073 6.416 1.00 0.00 H new ATOM 0 H2 ARG A 1 -26.945 -6.674 4.932 1.00 0.00 H new ATOM 0 H3 ARG A 1 -28.629 -6.557 5.114 1.00 0.00 H new ATOM 0 HA ARG A 1 -26.996 -9.048 5.083 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -28.915 -8.876 6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -30.005 -8.736 5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -29.365 -10.951 4.630 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -28.125 -11.088 5.861 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -29.903 -10.912 7.628 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -31.121 -10.858 6.369 1.00 0.00 H new ATOM 0 HE ARG A 1 -29.786 -13.209 7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -31.245 -11.805 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -31.557 -13.380 3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -30.171 -15.211 6.419 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -30.953 -15.295 4.837 1.00 0.00 H new ATOM 27 N GLY A 2 -27.527 -7.766 2.654 1.00 0.00 N ATOM 28 CA GLY A 2 -27.738 -7.735 1.216 1.00 0.00 C ATOM 29 C GLY A 2 -26.967 -6.607 0.553 1.00 0.00 C ATOM 30 O GLY A 2 -26.308 -6.807 -0.464 1.00 0.00 O ATOM 0 H GLY A 2 -26.799 -7.136 2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -27.431 -8.687 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -28.802 -7.619 1.008 1.00 0.00 H new ATOM 34 N PHE A 3 -27.047 -5.419 1.144 1.00 0.00 N ATOM 35 CA PHE A 3 -26.352 -4.242 0.618 1.00 0.00 C ATOM 36 C PHE A 3 -24.899 -4.192 1.097 1.00 0.00 C ATOM 37 O PHE A 3 -24.344 -3.117 1.321 1.00 0.00 O ATOM 38 CB PHE A 3 -27.079 -2.958 1.039 1.00 0.00 C ATOM 39 CG PHE A 3 -28.407 -2.741 0.363 1.00 0.00 C ATOM 40 CD1 PHE A 3 -29.377 -3.734 0.346 1.00 0.00 C ATOM 41 CD2 PHE A 3 -28.686 -1.532 -0.257 1.00 0.00 C ATOM 42 CE1 PHE A 3 -30.594 -3.522 -0.275 1.00 0.00 C ATOM 43 CE2 PHE A 3 -29.900 -1.316 -0.878 1.00 0.00 C ATOM 44 CZ PHE A 3 -30.856 -2.312 -0.887 1.00 0.00 C ATOM 0 H PHE A 3 -27.588 -5.242 1.991 1.00 0.00 H new ATOM 0 HA PHE A 3 -26.353 -4.318 -0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -27.234 -2.981 2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -26.434 -2.105 0.828 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -29.179 -4.682 0.823 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -27.943 -0.748 -0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -31.340 -4.303 -0.281 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -30.102 -0.369 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 3 -31.807 -2.145 -1.372 1.00 0.00 H new ATOM 54 N ARG A 4 -24.281 -5.357 1.248 1.00 0.00 N ATOM 55 CA ARG A 4 -22.892 -5.425 1.696 1.00 0.00 C ATOM 56 C ARG A 4 -21.938 -5.090 0.557 1.00 0.00 C ATOM 57 O ARG A 4 -20.744 -4.894 0.769 1.00 0.00 O ATOM 58 CB ARG A 4 -22.574 -6.805 2.280 1.00 0.00 C ATOM 59 CG ARG A 4 -22.805 -7.965 1.324 1.00 0.00 C ATOM 60 CD ARG A 4 -22.594 -9.301 2.028 1.00 0.00 C ATOM 61 NE ARG A 4 -22.942 -10.444 1.182 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.217 -10.855 0.146 1.00 0.00 C ATOM 63 NH1 ARG A 4 -21.054 -10.283 -0.133 1.00 0.00 N ATOM 64 NH2 ARG A 4 -22.643 -11.868 -0.594 1.00 0.00 N ATOM 0 H ARG A 4 -24.714 -6.263 1.069 1.00 0.00 H new ATOM 0 HA ARG A 4 -22.756 -4.683 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -21.533 -6.818 2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.184 -6.958 3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -23.818 -7.916 0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -22.124 -7.884 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -21.552 -9.385 2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -23.197 -9.328 2.936 1.00 0.00 H new ATOM 0 HE ARG A 4 -23.795 -10.958 1.401 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -20.708 -9.520 0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.505 -10.606 -0.930 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -23.524 -12.329 -0.368 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.090 -12.186 -1.390 1.00 0.00 H new ATOM 78 N LYS A 5 -22.476 -5.025 -0.656 1.00 0.00 N ATOM 79 CA LYS A 5 -21.678 -4.712 -1.831 1.00 0.00 C ATOM 80 C LYS A 5 -21.037 -3.329 -1.710 1.00 0.00 C ATOM 81 O LYS A 5 -19.929 -3.107 -2.204 1.00 0.00 O ATOM 82 CB LYS A 5 -22.526 -4.832 -3.109 1.00 0.00 C ATOM 83 CG LYS A 5 -23.806 -3.996 -3.123 1.00 0.00 C ATOM 84 CD LYS A 5 -23.563 -2.550 -3.545 1.00 0.00 C ATOM 85 CE LYS A 5 -22.972 -2.448 -4.947 1.00 0.00 C ATOM 86 NZ LYS A 5 -23.861 -3.047 -5.981 1.00 0.00 N ATOM 0 H LYS A 5 -23.465 -5.186 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.869 -5.439 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -21.912 -4.541 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -22.794 -5.879 -3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.525 -4.452 -3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -24.254 -4.009 -2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -24.504 -2.000 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -22.888 -2.075 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.793 -1.400 -5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -22.005 -2.950 -4.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -23.476 -2.850 -6.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -23.917 -4.076 -5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.812 -2.634 -5.902 1.00 0.00 H new ATOM 100 N HIS A 6 -21.726 -2.400 -1.043 1.00 0.00 N ATOM 101 CA HIS A 6 -21.194 -1.052 -0.869 1.00 0.00 C ATOM 102 C HIS A 6 -19.986 -1.074 0.062 1.00 0.00 C ATOM 103 O HIS A 6 -19.110 -0.219 -0.023 1.00 0.00 O ATOM 104 CB HIS A 6 -22.270 -0.061 -0.372 1.00 0.00 C ATOM 105 CG HIS A 6 -22.710 -0.195 1.067 1.00 0.00 C ATOM 106 ND1 HIS A 6 -23.557 0.720 1.663 1.00 0.00 N ATOM 107 CD2 HIS A 6 -22.436 -1.115 2.027 1.00 0.00 C ATOM 108 CE1 HIS A 6 -23.775 0.371 2.917 1.00 0.00 C ATOM 109 NE2 HIS A 6 -23.107 -0.738 3.163 1.00 0.00 N ATOM 0 H HIS A 6 -22.641 -2.556 -0.621 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.870 -0.695 -1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.893 0.951 -0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -23.149 -0.168 -1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.805 -1.985 1.917 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -24.396 0.904 3.622 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.091 -1.235 4.053 1.00 0.00 H new ATOM 118 N PHE A 7 -19.935 -2.082 0.926 1.00 0.00 N ATOM 119 CA PHE A 7 -18.829 -2.242 1.858 1.00 0.00 C ATOM 120 C PHE A 7 -17.659 -2.912 1.157 1.00 0.00 C ATOM 121 O PHE A 7 -16.513 -2.498 1.306 1.00 0.00 O ATOM 122 CB PHE A 7 -19.264 -3.070 3.072 1.00 0.00 C ATOM 123 CG PHE A 7 -18.174 -3.279 4.087 1.00 0.00 C ATOM 124 CD1 PHE A 7 -17.870 -4.553 4.541 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.456 -2.204 4.587 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.870 -4.750 5.474 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.454 -2.396 5.520 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.162 -3.670 5.965 1.00 0.00 C ATOM 0 H PHE A 7 -20.652 -2.804 0.999 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.519 -1.257 2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.107 -2.575 3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.619 -4.042 2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.421 -5.401 4.161 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.682 -1.205 4.244 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.642 -5.748 5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.900 -1.550 5.900 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.381 -3.822 6.696 1.00 0.00 H new ATOM 138 N ASN A 8 -17.965 -3.945 0.377 1.00 0.00 N ATOM 139 CA ASN A 8 -16.949 -4.679 -0.369 1.00 0.00 C ATOM 140 C ASN A 8 -16.197 -3.737 -1.298 1.00 0.00 C ATOM 141 O ASN A 8 -15.003 -3.906 -1.535 1.00 0.00 O ATOM 142 CB ASN A 8 -17.583 -5.820 -1.169 1.00 0.00 C ATOM 143 CG ASN A 8 -16.552 -6.651 -1.913 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.582 -7.126 -1.328 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.762 -6.845 -3.209 1.00 0.00 N ATOM 0 H ASN A 8 -18.914 -4.294 0.245 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.244 -5.110 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.146 -6.464 -0.493 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.296 -5.407 -1.883 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -16.106 -7.405 -3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.579 -6.434 -3.660 1.00 0.00 H new ATOM 152 N LYS A 9 -16.902 -2.733 -1.811 1.00 0.00 N ATOM 153 CA LYS A 9 -16.294 -1.753 -2.701 1.00 0.00 C ATOM 154 C LYS A 9 -15.169 -1.023 -1.968 1.00 0.00 C ATOM 155 O LYS A 9 -14.102 -0.771 -2.529 1.00 0.00 O ATOM 156 CB LYS A 9 -17.344 -0.753 -3.196 1.00 0.00 C ATOM 157 CG LYS A 9 -16.840 0.177 -4.294 1.00 0.00 C ATOM 158 CD LYS A 9 -16.355 -0.596 -5.514 1.00 0.00 C ATOM 159 CE LYS A 9 -17.467 -1.431 -6.135 1.00 0.00 C ATOM 160 NZ LYS A 9 -16.970 -2.266 -7.264 1.00 0.00 N ATOM 0 H LYS A 9 -17.893 -2.578 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.880 -2.269 -3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.209 -1.303 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.686 -0.153 -2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.639 0.857 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.027 0.790 -3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.968 0.102 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.529 -1.247 -5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.906 -2.075 -5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.259 -0.773 -6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.757 -2.819 -7.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.574 -1.651 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.232 -2.912 -6.919 1.00 0.00 H new ATOM 174 N LEU A 10 -15.414 -0.713 -0.699 1.00 0.00 N ATOM 175 CA LEU A 10 -14.425 -0.043 0.133 1.00 0.00 C ATOM 176 C LEU A 10 -13.301 -1.013 0.437 1.00 0.00 C ATOM 177 O LEU A 10 -12.131 -0.659 0.379 1.00 0.00 O ATOM 178 CB LEU A 10 -15.039 0.431 1.454 1.00 0.00 C ATOM 179 CG LEU A 10 -16.499 0.881 1.386 1.00 0.00 C ATOM 180 CD1 LEU A 10 -17.001 1.256 2.771 1.00 0.00 C ATOM 181 CD2 LEU A 10 -16.665 2.044 0.419 1.00 0.00 C ATOM 0 H LEU A 10 -16.293 -0.917 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 10 -14.053 0.827 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.961 -0.378 2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.441 1.259 1.835 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.097 0.049 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -18.042 1.574 2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.926 0.392 3.432 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.396 2.071 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.712 2.345 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.055 2.884 0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -16.347 1.737 -0.577 1.00 0.00 H new ATOM 193 N VAL A 11 -13.687 -2.248 0.756 1.00 0.00 N ATOM 194 CA VAL A 11 -12.740 -3.308 1.074 1.00 0.00 C ATOM 195 C VAL A 11 -11.771 -3.517 -0.078 1.00 0.00 C ATOM 196 O VAL A 11 -10.610 -3.851 0.129 1.00 0.00 O ATOM 197 CB VAL A 11 -13.456 -4.640 1.387 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.444 -5.742 1.671 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.412 -4.473 2.563 1.00 0.00 C ATOM 0 H VAL A 11 -14.664 -2.538 0.800 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.193 -2.995 1.963 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.037 -4.928 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.970 -6.672 1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.805 -5.883 0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.832 -5.462 2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.907 -5.423 2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.853 -4.158 3.444 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.161 -3.719 2.319 1.00 0.00 H new ATOM 209 N LYS A 12 -12.258 -3.307 -1.296 1.00 0.00 N ATOM 210 CA LYS A 12 -11.433 -3.461 -2.485 1.00 0.00 C ATOM 211 C LYS A 12 -10.229 -2.530 -2.382 1.00 0.00 C ATOM 212 O LYS A 12 -9.107 -2.888 -2.743 1.00 0.00 O ATOM 213 CB LYS A 12 -12.246 -3.141 -3.744 1.00 0.00 C ATOM 214 CG LYS A 12 -11.680 -3.752 -5.018 1.00 0.00 C ATOM 215 CD LYS A 12 -12.300 -5.112 -5.326 1.00 0.00 C ATOM 216 CE LYS A 12 -12.108 -6.107 -4.190 1.00 0.00 C ATOM 217 NZ LYS A 12 -12.626 -7.460 -4.538 1.00 0.00 N ATOM 0 H LYS A 12 -13.221 -3.029 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.089 -4.493 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.267 -3.497 -3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.299 -2.059 -3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.857 -3.075 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.600 -3.860 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.365 -4.987 -5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.855 -5.514 -6.236 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.048 -6.177 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.618 -5.742 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.475 -8.106 -3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.643 -7.399 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.122 -7.821 -5.373 1.00 0.00 H new ATOM 231 N LYS A 13 -10.479 -1.336 -1.857 1.00 0.00 N ATOM 232 CA LYS A 13 -9.436 -0.346 -1.667 1.00 0.00 C ATOM 233 C LYS A 13 -8.659 -0.658 -0.395 1.00 0.00 C ATOM 234 O LYS A 13 -7.448 -0.494 -0.352 1.00 0.00 O ATOM 235 CB LYS A 13 -10.035 1.057 -1.575 1.00 0.00 C ATOM 236 CG LYS A 13 -8.989 2.163 -1.504 1.00 0.00 C ATOM 237 CD LYS A 13 -9.272 3.132 -0.365 1.00 0.00 C ATOM 238 CE LYS A 13 -10.643 3.780 -0.500 1.00 0.00 C ATOM 239 NZ LYS A 13 -10.921 4.724 0.618 1.00 0.00 N ATOM 0 H LYS A 13 -11.405 -1.032 -1.554 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.763 -0.380 -2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.674 1.228 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.672 1.114 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.001 1.722 -1.370 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.970 2.707 -2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.213 2.602 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.505 3.906 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.701 4.313 -1.449 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.410 3.006 -0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.863 5.145 0.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.890 4.210 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.203 5.477 0.623 1.00 0.00 H new ATOM 253 N VAL A 14 -9.373 -1.117 0.633 1.00 0.00 N ATOM 254 CA VAL A 14 -8.770 -1.463 1.915 1.00 0.00 C ATOM 255 C VAL A 14 -7.659 -2.479 1.724 1.00 0.00 C ATOM 256 O VAL A 14 -6.610 -2.375 2.339 1.00 0.00 O ATOM 257 CB VAL A 14 -9.818 -2.034 2.902 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.152 -2.534 4.178 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.877 -0.988 3.227 1.00 0.00 C ATOM 0 H VAL A 14 -10.383 -1.258 0.598 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.360 -0.545 2.336 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.306 -2.881 2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.911 -2.930 4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.439 -3.321 3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.629 -1.709 4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.603 -1.409 3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.402 -0.119 3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.384 -0.687 2.310 1.00 0.00 H new ATOM 269 N LYS A 15 -7.895 -3.451 0.857 1.00 0.00 N ATOM 270 CA LYS A 15 -6.908 -4.481 0.575 1.00 0.00 C ATOM 271 C LYS A 15 -5.624 -3.832 0.080 1.00 0.00 C ATOM 272 O LYS A 15 -4.524 -4.188 0.505 1.00 0.00 O ATOM 273 CB LYS A 15 -7.447 -5.458 -0.477 1.00 0.00 C ATOM 274 CG LYS A 15 -6.728 -6.798 -0.496 1.00 0.00 C ATOM 275 CD LYS A 15 -7.021 -7.600 0.764 1.00 0.00 C ATOM 276 CE LYS A 15 -6.311 -8.944 0.755 1.00 0.00 C ATOM 277 NZ LYS A 15 -4.829 -8.796 0.783 1.00 0.00 N ATOM 0 H LYS A 15 -8.766 -3.548 0.334 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.700 -5.037 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.508 -5.628 -0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.365 -4.998 -1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.038 -7.367 -1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.654 -6.636 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.709 -7.030 1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.096 -7.757 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.633 -9.529 1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.602 -9.501 -0.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.390 -9.725 0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.501 -8.413 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.559 -8.146 1.549 1.00 0.00 H new ATOM 291 N HIS A 16 -5.782 -2.855 -0.810 1.00 0.00 N ATOM 292 CA HIS A 16 -4.651 -2.124 -1.359 1.00 0.00 C ATOM 293 C HIS A 16 -4.016 -1.256 -0.282 1.00 0.00 C ATOM 294 O HIS A 16 -2.806 -1.126 -0.221 1.00 0.00 O ATOM 295 CB HIS A 16 -5.091 -1.240 -2.532 1.00 0.00 C ATOM 296 CG HIS A 16 -3.947 -0.632 -3.287 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.109 -1.367 -4.096 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.492 0.645 -3.343 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.191 -0.572 -4.617 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.397 0.655 -4.177 1.00 0.00 N ATOM 0 H HIS A 16 -6.689 -2.553 -1.166 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.922 -2.850 -1.720 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.693 -1.835 -3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.731 -0.443 -2.155 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.912 1.497 -2.828 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.403 -0.876 -5.291 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.838 1.474 -4.415 1.00 0.00 H new ATOM 309 N THR A 17 -4.854 -0.671 0.565 1.00 0.00 N ATOM 310 CA THR A 17 -4.392 0.187 1.645 1.00 0.00 C ATOM 311 C THR A 17 -3.496 -0.598 2.589 1.00 0.00 C ATOM 312 O THR A 17 -2.433 -0.128 2.985 1.00 0.00 O ATOM 313 CB THR A 17 -5.580 0.779 2.436 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.477 1.458 1.543 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.096 1.749 3.505 1.00 0.00 C ATOM 0 H THR A 17 -5.867 -0.778 0.522 1.00 0.00 H new ATOM 0 HA THR A 17 -3.828 1.008 1.202 1.00 0.00 H new ATOM 0 HB THR A 17 -6.103 -0.043 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.874 0.811 0.923 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.952 2.151 4.046 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.440 1.226 4.201 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.549 2.566 3.034 1.00 0.00 H new ATOM 323 N ILE A 18 -3.920 -1.809 2.923 1.00 0.00 N ATOM 324 CA ILE A 18 -3.148 -2.671 3.797 1.00 0.00 C ATOM 325 C ILE A 18 -1.786 -2.931 3.178 1.00 0.00 C ATOM 326 O ILE A 18 -0.763 -2.850 3.849 1.00 0.00 O ATOM 327 CB ILE A 18 -3.864 -4.019 4.053 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.206 -3.796 4.765 1.00 0.00 C ATOM 329 CG2 ILE A 18 -2.977 -4.954 4.866 1.00 0.00 C ATOM 330 CD1 ILE A 18 -5.083 -3.109 6.109 1.00 0.00 C ATOM 0 H ILE A 18 -4.798 -2.215 2.599 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.037 -2.163 4.755 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.062 -4.486 3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.852 -3.200 4.121 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.696 -4.759 4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.499 -5.896 5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.053 -5.144 4.321 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.744 -4.492 5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.073 -2.988 6.548 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.464 -3.714 6.772 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.623 -2.130 5.976 1.00 0.00 H new ATOM 342 N SER A 19 -1.785 -3.235 1.884 1.00 0.00 N ATOM 343 CA SER A 19 -0.550 -3.502 1.161 1.00 0.00 C ATOM 344 C SER A 19 0.359 -2.275 1.132 1.00 0.00 C ATOM 345 O SER A 19 1.487 -2.340 1.547 1.00 0.00 O ATOM 346 CB SER A 19 -0.849 -3.948 -0.274 1.00 0.00 C ATOM 347 OG SER A 19 -1.634 -5.130 -0.293 1.00 0.00 O ATOM 0 H SER A 19 -2.629 -3.302 1.315 1.00 0.00 H new ATOM 0 HA SER A 19 -0.034 -4.303 1.690 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.373 -3.152 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.087 -4.121 -0.806 1.00 0.00 H new ATOM 0 HG SER A 19 -2.555 -4.916 -0.034 1.00 0.00 H new ATOM 353 N GLU A 20 -0.125 -1.163 0.626 1.00 0.00 N ATOM 354 CA GLU A 20 0.687 0.047 0.539 1.00 0.00 C ATOM 355 C GLU A 20 1.268 0.454 1.892 1.00 0.00 C ATOM 356 O GLU A 20 2.379 0.974 1.962 1.00 0.00 O ATOM 357 CB GLU A 20 -0.129 1.197 -0.055 1.00 0.00 C ATOM 358 CG GLU A 20 -0.425 1.020 -1.538 1.00 0.00 C ATOM 359 CD GLU A 20 0.830 1.013 -2.397 1.00 0.00 C ATOM 360 OE1 GLU A 20 0.713 0.724 -3.607 1.00 0.00 O ATOM 361 OE2 GLU A 20 1.927 1.301 -1.865 1.00 0.00 O ATOM 0 H GLU A 20 -1.074 -1.063 0.267 1.00 0.00 H new ATOM 0 HA GLU A 20 1.526 -0.177 -0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.070 1.285 0.489 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.412 2.132 0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.965 0.085 -1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.082 1.824 -1.870 1.00 0.00 H new ATOM 368 N THR A 21 0.515 0.237 2.958 1.00 0.00 N ATOM 369 CA THR A 21 0.969 0.610 4.295 1.00 0.00 C ATOM 370 C THR A 21 1.997 -0.377 4.867 1.00 0.00 C ATOM 371 O THR A 21 3.054 0.025 5.346 1.00 0.00 O ATOM 372 CB THR A 21 -0.220 0.710 5.272 1.00 0.00 C ATOM 373 OG1 THR A 21 -1.252 1.523 4.703 1.00 0.00 O ATOM 374 CG2 THR A 21 0.215 1.308 6.603 1.00 0.00 C ATOM 0 H THR A 21 -0.409 -0.193 2.928 1.00 0.00 H new ATOM 0 HA THR A 21 1.450 1.582 4.189 1.00 0.00 H new ATOM 0 HB THR A 21 -0.598 -0.297 5.448 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.896 0.953 4.233 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.643 1.367 7.273 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.983 0.678 7.051 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.617 2.308 6.439 1.00 0.00 H new ATOM 382 N ALA A 22 1.661 -1.659 4.852 1.00 0.00 N ATOM 383 CA ALA A 22 2.529 -2.704 5.411 1.00 0.00 C ATOM 384 C ALA A 22 3.640 -3.154 4.460 1.00 0.00 C ATOM 385 O ALA A 22 4.677 -3.652 4.894 1.00 0.00 O ATOM 386 CB ALA A 22 1.686 -3.901 5.825 1.00 0.00 C ATOM 0 H ALA A 22 0.788 -2.009 4.457 1.00 0.00 H new ATOM 0 HA ALA A 22 3.026 -2.266 6.277 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.332 -4.675 6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.961 -3.592 6.578 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.161 -4.294 4.955 1.00 0.00 H new ATOM 392 N HIS A 23 3.412 -3.007 3.169 1.00 0.00 N ATOM 393 CA HIS A 23 4.387 -3.436 2.162 1.00 0.00 C ATOM 394 C HIS A 23 5.560 -2.467 2.052 1.00 0.00 C ATOM 395 O HIS A 23 6.339 -2.540 1.112 1.00 0.00 O ATOM 396 CB HIS A 23 3.736 -3.705 0.779 1.00 0.00 C ATOM 397 CG HIS A 23 3.709 -2.561 -0.210 1.00 0.00 C ATOM 398 ND1 HIS A 23 3.523 -2.771 -1.567 1.00 0.00 N ATOM 399 CD2 HIS A 23 3.816 -1.217 -0.059 1.00 0.00 C ATOM 400 CE1 HIS A 23 3.519 -1.614 -2.200 1.00 0.00 C ATOM 401 NE2 HIS A 23 3.694 -0.657 -1.312 1.00 0.00 N ATOM 0 H HIS A 23 2.562 -2.595 2.784 1.00 0.00 H new ATOM 0 HA HIS A 23 4.786 -4.389 2.511 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.262 -4.539 0.315 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.709 -4.030 0.947 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.407 -3.683 -2.009 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.968 -0.686 0.869 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.394 -1.475 -3.264 1.00 0.00 H new ATOM 410 N VAL A 24 5.704 -1.592 3.040 1.00 0.00 N ATOM 411 CA VAL A 24 6.814 -0.650 3.068 1.00 0.00 C ATOM 412 C VAL A 24 8.122 -1.389 3.322 1.00 0.00 C ATOM 413 O VAL A 24 9.194 -0.917 2.960 1.00 0.00 O ATOM 414 CB VAL A 24 6.622 0.445 4.137 1.00 0.00 C ATOM 415 CG1 VAL A 24 5.525 1.412 3.717 1.00 0.00 C ATOM 416 CG2 VAL A 24 6.308 -0.171 5.494 1.00 0.00 C ATOM 0 H VAL A 24 5.066 -1.516 3.832 1.00 0.00 H new ATOM 0 HA VAL A 24 6.847 -0.161 2.094 1.00 0.00 H new ATOM 0 HB VAL A 24 7.555 1.002 4.228 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.403 2.178 4.483 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.797 1.883 2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.588 0.868 3.595 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.177 0.621 6.231 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.392 -0.757 5.424 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.130 -0.818 5.799 1.00 0.00 H new ATOM 426 N ALA A 25 8.021 -2.564 3.938 1.00 0.00 N ATOM 427 CA ALA A 25 9.199 -3.379 4.216 1.00 0.00 C ATOM 428 C ALA A 25 9.755 -3.929 2.909 1.00 0.00 C ATOM 429 O ALA A 25 10.959 -3.897 2.661 1.00 0.00 O ATOM 430 CB ALA A 25 8.852 -4.512 5.171 1.00 0.00 C ATOM 0 H ALA A 25 7.140 -2.971 4.253 1.00 0.00 H new ATOM 0 HA ALA A 25 9.958 -2.759 4.693 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.743 -5.109 5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.480 -4.097 6.108 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.084 -5.143 4.723 1.00 0.00 H new ATOM 436 N LYS A 26 8.846 -4.413 2.068 1.00 0.00 N ATOM 437 CA LYS A 26 9.201 -4.954 0.761 1.00 0.00 C ATOM 438 C LYS A 26 9.649 -3.823 -0.159 1.00 0.00 C ATOM 439 O LYS A 26 10.747 -3.843 -0.712 1.00 0.00 O ATOM 440 CB LYS A 26 7.986 -5.668 0.163 1.00 0.00 C ATOM 441 CG LYS A 26 8.152 -6.061 -1.295 1.00 0.00 C ATOM 442 CD LYS A 26 6.807 -6.358 -1.937 1.00 0.00 C ATOM 443 CE LYS A 26 6.945 -6.583 -3.432 1.00 0.00 C ATOM 444 NZ LYS A 26 5.623 -6.625 -4.112 1.00 0.00 N ATOM 0 H LYS A 26 7.847 -4.441 2.272 1.00 0.00 H new ATOM 0 HA LYS A 26 10.020 -5.666 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.780 -6.564 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.115 -5.020 0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.648 -5.256 -1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.795 -6.938 -1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.368 -7.241 -1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.124 -5.529 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.550 -5.786 -3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.475 -7.519 -3.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.762 -6.780 -5.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.054 -7.401 -3.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.127 -5.723 -3.964 1.00 0.00 H new ATOM 458 N ASP A 27 8.788 -2.828 -0.291 1.00 0.00 N ATOM 459 CA ASP A 27 9.060 -1.657 -1.109 1.00 0.00 C ATOM 460 C ASP A 27 9.783 -0.602 -0.282 1.00 0.00 C ATOM 461 O ASP A 27 9.500 0.580 -0.390 1.00 0.00 O ATOM 462 CB ASP A 27 7.752 -1.074 -1.661 1.00 0.00 C ATOM 463 CG ASP A 27 7.251 -1.800 -2.895 1.00 0.00 C ATOM 464 OD1 ASP A 27 6.998 -3.024 -2.815 1.00 0.00 O ATOM 465 OD2 ASP A 27 7.099 -1.140 -3.943 1.00 0.00 O ATOM 0 H ASP A 27 7.877 -2.809 0.168 1.00 0.00 H new ATOM 0 HA ASP A 27 9.693 -1.956 -1.945 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.987 -1.116 -0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.903 -0.022 -1.902 1.00 0.00 H new ATOM 470 N THR A 28 10.708 -1.041 0.559 1.00 0.00 N ATOM 471 CA THR A 28 11.453 -0.123 1.413 1.00 0.00 C ATOM 472 C THR A 28 12.331 0.812 0.580 1.00 0.00 C ATOM 473 O THR A 28 12.379 2.014 0.830 1.00 0.00 O ATOM 474 CB THR A 28 12.306 -0.889 2.450 1.00 0.00 C ATOM 475 OG1 THR A 28 12.965 0.029 3.330 1.00 0.00 O ATOM 476 CG2 THR A 28 13.340 -1.781 1.772 1.00 0.00 C ATOM 0 H THR A 28 10.961 -2.023 0.669 1.00 0.00 H new ATOM 0 HA THR A 28 10.727 0.483 1.955 1.00 0.00 H new ATOM 0 HB THR A 28 11.632 -1.523 3.026 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.500 -0.470 3.982 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.922 -2.305 2.530 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.833 -2.508 1.137 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.005 -1.169 1.163 1.00 0.00 H new ATOM 484 N ALA A 29 13.004 0.261 -0.423 1.00 0.00 N ATOM 485 CA ALA A 29 13.855 1.062 -1.298 1.00 0.00 C ATOM 486 C ALA A 29 13.009 1.850 -2.293 1.00 0.00 C ATOM 487 O ALA A 29 13.393 2.929 -2.743 1.00 0.00 O ATOM 488 CB ALA A 29 14.855 0.177 -2.030 1.00 0.00 C ATOM 0 H ALA A 29 12.978 -0.733 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 29 14.410 1.770 -0.682 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.480 0.792 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.483 -0.340 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.319 -0.556 -2.633 1.00 0.00 H new ATOM 494 N VAL A 30 11.854 1.292 -2.633 1.00 0.00 N ATOM 495 CA VAL A 30 10.943 1.921 -3.580 1.00 0.00 C ATOM 496 C VAL A 30 10.256 3.152 -2.982 1.00 0.00 C ATOM 497 O VAL A 30 10.246 4.221 -3.584 1.00 0.00 O ATOM 498 CB VAL A 30 9.862 0.923 -4.047 1.00 0.00 C ATOM 499 CG1 VAL A 30 8.916 1.574 -5.046 1.00 0.00 C ATOM 500 CG2 VAL A 30 10.504 -0.323 -4.643 1.00 0.00 C ATOM 0 H VAL A 30 11.525 0.400 -2.264 1.00 0.00 H new ATOM 0 HA VAL A 30 11.547 2.237 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 30 9.278 0.624 -3.177 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.164 0.850 -5.360 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.425 2.428 -4.579 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.480 1.911 -5.916 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.726 -1.014 -4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.118 -0.042 -5.499 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.128 -0.806 -3.891 1.00 0.00 H new ATOM 510 N ILE A 31 9.665 2.987 -1.808 1.00 0.00 N ATOM 511 CA ILE A 31 8.952 4.074 -1.143 1.00 0.00 C ATOM 512 C ILE A 31 9.877 4.929 -0.288 1.00 0.00 C ATOM 513 O ILE A 31 9.985 6.135 -0.500 1.00 0.00 O ATOM 514 CB ILE A 31 7.805 3.538 -0.261 1.00 0.00 C ATOM 515 CG1 ILE A 31 6.848 2.682 -1.098 1.00 0.00 C ATOM 516 CG2 ILE A 31 7.057 4.695 0.393 1.00 0.00 C ATOM 517 CD1 ILE A 31 5.742 2.037 -0.290 1.00 0.00 C ATOM 0 H ILE A 31 9.664 2.107 -1.292 1.00 0.00 H new ATOM 0 HA ILE A 31 8.539 4.695 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 31 8.229 2.913 0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.403 3.304 -1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.419 1.903 -1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.250 4.303 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.745 5.269 1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.640 5.342 -0.379 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.105 1.448 -0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.177 1.387 0.469 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.146 2.811 0.193 1.00 0.00 H new ATOM 529 N ALA A 32 10.544 4.314 0.682 1.00 0.00 N ATOM 530 CA ALA A 32 11.449 5.058 1.546 1.00 0.00 C ATOM 531 C ALA A 32 12.663 5.527 0.758 1.00 0.00 C ATOM 532 O ALA A 32 13.031 6.683 0.816 1.00 0.00 O ATOM 533 CB ALA A 32 11.871 4.222 2.746 1.00 0.00 C ATOM 0 H ALA A 32 10.477 3.317 0.887 1.00 0.00 H new ATOM 0 HA ALA A 32 10.921 5.934 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.547 4.802 3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.989 3.942 3.323 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.380 3.322 2.401 1.00 0.00 H new ATOM 539 N GLY A 33 13.269 4.619 0.009 1.00 0.00 N ATOM 540 CA GLY A 33 14.432 4.966 -0.785 1.00 0.00 C ATOM 541 C GLY A 33 14.141 6.054 -1.800 1.00 0.00 C ATOM 542 O GLY A 33 14.893 7.022 -1.914 1.00 0.00 O ATOM 0 H GLY A 33 12.976 3.645 -0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 33 15.233 5.296 -0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 33 14.792 4.077 -1.303 1.00 0.00 H new ATOM 546 N SER A 34 13.049 5.904 -2.541 1.00 0.00 N ATOM 547 CA SER A 34 12.674 6.894 -3.544 1.00 0.00 C ATOM 548 C SER A 34 11.623 7.847 -2.979 1.00 0.00 C ATOM 549 O SER A 34 10.630 8.166 -3.637 1.00 0.00 O ATOM 550 CB SER A 34 12.160 6.208 -4.816 1.00 0.00 C ATOM 551 OG SER A 34 12.089 7.121 -5.899 1.00 0.00 O ATOM 0 H SER A 34 12.411 5.111 -2.467 1.00 0.00 H new ATOM 0 HA SER A 34 13.559 7.474 -3.808 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.819 5.380 -5.078 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.174 5.783 -4.630 1.00 0.00 H new ATOM 0 HG SER A 34 11.494 7.863 -5.663 1.00 0.00 H new ATOM 557 N GLY A 35 11.857 8.296 -1.752 1.00 0.00 N ATOM 558 CA GLY A 35 10.935 9.206 -1.104 1.00 0.00 C ATOM 559 C GLY A 35 11.518 9.813 0.155 1.00 0.00 C ATOM 560 O GLY A 35 12.107 10.881 0.112 1.00 0.00 O ATOM 0 H GLY A 35 12.672 8.044 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.666 10.002 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.016 8.674 -0.857 1.00 0.00 H new ATOM 564 N ALA A 36 11.356 9.127 1.277 1.00 0.00 N ATOM 565 CA ALA A 36 11.866 9.608 2.561 1.00 0.00 C ATOM 566 C ALA A 36 13.376 9.859 2.526 1.00 0.00 C ATOM 567 O ALA A 36 13.874 10.806 3.131 1.00 0.00 O ATOM 568 CB ALA A 36 11.523 8.611 3.659 1.00 0.00 C ATOM 0 H ALA A 36 10.873 8.230 1.328 1.00 0.00 H new ATOM 0 HA ALA A 36 11.385 10.564 2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 36 11.905 8.974 4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.441 8.497 3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.977 7.647 3.430 1.00 0.00 H new ATOM 574 N ALA A 37 14.098 8.996 1.833 1.00 0.00 N ATOM 575 CA ALA A 37 15.548 9.100 1.728 1.00 0.00 C ATOM 576 C ALA A 37 15.971 10.277 0.855 1.00 0.00 C ATOM 577 O ALA A 37 16.818 11.078 1.248 1.00 0.00 O ATOM 578 CB ALA A 37 16.128 7.802 1.183 1.00 0.00 C ATOM 0 H ALA A 37 13.700 8.205 1.328 1.00 0.00 H new ATOM 0 HA ALA A 37 15.941 9.278 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 37 17.212 7.891 1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 37 15.876 6.981 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 37 15.712 7.604 0.195 1.00 0.00 H new ATOM 584 N VAL A 38 15.393 10.373 -0.336 1.00 0.00 N ATOM 585 CA VAL A 38 15.738 11.449 -1.260 1.00 0.00 C ATOM 586 C VAL A 38 15.250 12.810 -0.766 1.00 0.00 C ATOM 587 O VAL A 38 15.949 13.810 -0.914 1.00 0.00 O ATOM 588 CB VAL A 38 15.201 11.184 -2.682 1.00 0.00 C ATOM 589 CG1 VAL A 38 15.894 9.973 -3.290 1.00 0.00 C ATOM 590 CG2 VAL A 38 13.691 10.994 -2.674 1.00 0.00 C ATOM 0 H VAL A 38 14.687 9.724 -0.684 1.00 0.00 H new ATOM 0 HA VAL A 38 16.827 11.471 -1.302 1.00 0.00 H new ATOM 0 HB VAL A 38 15.421 12.057 -3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 38 15.506 9.797 -4.293 1.00 0.00 H new ATOM 0 HG12 VAL A 38 16.967 10.157 -3.343 1.00 0.00 H new ATOM 0 HG13 VAL A 38 15.706 9.097 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 38 13.342 10.809 -3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 38 13.435 10.144 -2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.213 11.893 -2.284 1.00 0.00 H new ATOM 600 N VAL A 39 14.065 12.848 -0.166 1.00 0.00 N ATOM 601 CA VAL A 39 13.529 14.102 0.353 1.00 0.00 C ATOM 602 C VAL A 39 14.450 14.617 1.449 1.00 0.00 C ATOM 603 O VAL A 39 14.648 15.820 1.600 1.00 0.00 O ATOM 604 CB VAL A 39 12.080 13.963 0.888 1.00 0.00 C ATOM 605 CG1 VAL A 39 12.042 13.232 2.221 1.00 0.00 C ATOM 606 CG2 VAL A 39 11.418 15.331 1.000 1.00 0.00 C ATOM 0 H VAL A 39 13.463 12.036 -0.028 1.00 0.00 H new ATOM 0 HA VAL A 39 13.484 14.812 -0.473 1.00 0.00 H new ATOM 0 HB VAL A 39 11.518 13.363 0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 39 11.010 13.154 2.564 1.00 0.00 H new ATOM 0 HG12 VAL A 39 12.461 12.233 2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 39 12.628 13.784 2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 39 10.402 15.214 1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.989 15.957 1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.388 15.802 0.018 1.00 0.00 H new ATOM 616 N ALA A 40 15.038 13.681 2.190 1.00 0.00 N ATOM 617 CA ALA A 40 15.977 14.025 3.248 1.00 0.00 C ATOM 618 C ALA A 40 17.273 14.543 2.634 1.00 0.00 C ATOM 619 O ALA A 40 17.924 15.434 3.178 1.00 0.00 O ATOM 620 CB ALA A 40 16.246 12.822 4.140 1.00 0.00 C ATOM 0 H ALA A 40 14.879 12.680 2.075 1.00 0.00 H new ATOM 0 HA ALA A 40 15.542 14.809 3.868 1.00 0.00 H new ATOM 0 HB1 ALA A 40 16.950 13.101 4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 40 15.312 12.489 4.593 1.00 0.00 H new ATOM 0 HB3 ALA A 40 16.669 12.014 3.543 1.00 0.00 H new ATOM 626 N ALA A 41 17.632 13.981 1.483 1.00 0.00 N ATOM 627 CA ALA A 41 18.835 14.380 0.764 1.00 0.00 C ATOM 628 C ALA A 41 18.541 15.565 -0.153 1.00 0.00 C ATOM 629 O ALA A 41 18.863 15.544 -1.342 1.00 0.00 O ATOM 630 CB ALA A 41 19.387 13.206 -0.034 1.00 0.00 C ATOM 0 H ALA A 41 17.100 13.241 1.026 1.00 0.00 H new ATOM 0 HA ALA A 41 19.588 14.689 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.286 13.518 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 41 19.632 12.389 0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 41 18.639 12.870 -0.752 1.00 0.00 H new ATOM 636 N THR A 42 17.916 16.592 0.408 1.00 0.00 N ATOM 637 CA THR A 42 17.561 17.787 -0.344 1.00 0.00 C ATOM 638 C THR A 42 17.632 19.019 0.554 1.00 0.00 C ATOM 639 O THR A 42 18.155 20.059 0.100 1.00 0.00 O ATOM 640 CB THR A 42 16.137 17.669 -0.936 1.00 0.00 C ATOM 641 OG1 THR A 42 16.046 16.516 -1.786 1.00 0.00 O ATOM 642 CG2 THR A 42 15.767 18.914 -1.729 1.00 0.00 C ATOM 643 OXT THR A 42 17.174 18.928 1.713 1.00 0.00 O ATOM 0 H THR A 42 17.643 16.620 1.390 1.00 0.00 H new ATOM 0 HA THR A 42 18.275 17.889 -1.162 1.00 0.00 H new ATOM 0 HB THR A 42 15.439 17.565 -0.105 1.00 0.00 H new ATOM 0 HG1 THR A 42 16.046 15.704 -1.237 1.00 0.00 H new ATOM 0 HG21 THR A 42 14.761 18.802 -2.133 1.00 0.00 H new ATOM 0 HG22 THR A 42 15.801 19.785 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 42 16.474 19.047 -2.548 1.00 0.00 H new TER 651 THR A 42