USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -143:sc= 0.317 (180deg=0.00467) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -2.11 X(o=-2.1,f=-2.1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc=-0.00215 X(o=-0.0022,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.278 0.191 -2.318 1.00 0.00 N ATOM 2 CA THR A 1 -8.488 1.358 -2.805 1.00 0.00 C ATOM 3 C THR A 1 -7.338 1.683 -1.850 1.00 0.00 C ATOM 4 O THR A 1 -7.334 1.235 -0.704 1.00 0.00 O ATOM 5 CB THR A 1 -9.422 2.570 -2.945 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.473 2.523 -1.988 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.042 2.690 -4.324 1.00 0.00 C ATOM 0 H1 THR A 1 -9.580 -0.387 -3.129 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.690 -0.385 -1.682 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.116 0.529 -1.803 1.00 0.00 H new ATOM 0 HA THR A 1 -8.053 1.112 -3.774 1.00 0.00 H new ATOM 0 HB THR A 1 -8.789 3.441 -2.775 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.051 3.307 -2.098 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.690 3.566 -4.357 1.00 0.00 H new ATOM 0 HG22 THR A 1 -9.254 2.794 -5.070 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.628 1.796 -4.538 1.00 0.00 H new ATOM 17 N PRO A 2 -6.342 2.468 -2.314 1.00 0.00 N ATOM 18 CA PRO A 2 -5.178 2.851 -1.501 1.00 0.00 C ATOM 19 C PRO A 2 -5.448 4.041 -0.582 1.00 0.00 C ATOM 20 O PRO A 2 -4.595 4.914 -0.408 1.00 0.00 O ATOM 21 CB PRO A 2 -4.143 3.209 -2.566 1.00 0.00 C ATOM 22 CG PRO A 2 -4.947 3.770 -3.690 1.00 0.00 C ATOM 23 CD PRO A 2 -6.268 3.042 -3.674 1.00 0.00 C ATOM 0 HA PRO A 2 -4.872 2.058 -0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.422 3.936 -2.191 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.577 2.332 -2.881 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.093 4.843 -3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.436 3.627 -4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.100 3.719 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.305 2.265 -4.438 1.00 0.00 H new ATOM 31 N TYR A 3 -6.631 4.055 0.023 1.00 0.00 N ATOM 32 CA TYR A 3 -7.011 5.115 0.944 1.00 0.00 C ATOM 33 C TYR A 3 -6.718 4.685 2.381 1.00 0.00 C ATOM 34 O TYR A 3 -5.970 5.358 3.093 1.00 0.00 O ATOM 35 CB TYR A 3 -8.492 5.463 0.780 1.00 0.00 C ATOM 36 CG TYR A 3 -8.779 6.951 0.786 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.044 7.827 -0.004 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.785 7.478 1.587 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.304 9.185 0.003 1.00 0.00 C ATOM 40 CE2 TYR A 3 -10.052 8.834 1.599 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.308 9.683 0.805 1.00 0.00 C ATOM 42 OH TYR A 3 -9.570 11.036 0.816 1.00 0.00 O ATOM 0 H TYR A 3 -7.345 3.339 -0.110 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.425 6.005 0.716 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.853 5.037 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.057 4.991 1.584 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.257 7.440 -0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.368 6.817 2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.723 9.852 -0.617 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.838 9.227 2.226 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.308 11.221 1.433 1.00 0.00 H new ATOM 52 N PRO A 4 -7.301 3.549 2.830 1.00 0.00 N ATOM 53 CA PRO A 4 -7.099 3.032 4.173 1.00 0.00 C ATOM 54 C PRO A 4 -6.005 1.959 4.245 1.00 0.00 C ATOM 55 O PRO A 4 -5.879 1.274 5.262 1.00 0.00 O ATOM 56 CB PRO A 4 -8.466 2.421 4.475 1.00 0.00 C ATOM 57 CG PRO A 4 -8.966 1.922 3.153 1.00 0.00 C ATOM 58 CD PRO A 4 -8.211 2.669 2.073 1.00 0.00 C ATOM 0 HA PRO A 4 -6.768 3.799 4.874 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.385 1.610 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.144 3.161 4.900 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.804 0.848 3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.039 2.092 3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.661 1.987 1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.885 3.242 1.436 1.00 0.00 H new ATOM 66 N VAL A 5 -5.216 1.806 3.172 1.00 0.00 N ATOM 67 CA VAL A 5 -4.153 0.805 3.160 1.00 0.00 C ATOM 68 C VAL A 5 -2.814 1.437 3.524 1.00 0.00 C ATOM 69 O VAL A 5 -2.181 2.106 2.706 1.00 0.00 O ATOM 70 CB VAL A 5 -4.035 0.076 1.798 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.946 -1.429 2.011 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.207 0.416 0.883 1.00 0.00 C ATOM 0 H VAL A 5 -5.295 2.356 2.316 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.421 0.059 3.909 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.122 0.419 1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.864 -1.929 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.069 -1.660 2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.842 -1.777 2.525 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.094 -0.111 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.140 0.112 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.226 1.490 0.700 1.00 0.00 H new ATOM 82 N ASN A 6 -2.398 1.217 4.768 1.00 0.00 N ATOM 83 CA ASN A 6 -1.139 1.753 5.279 1.00 0.00 C ATOM 84 C ASN A 6 0.001 0.774 5.027 1.00 0.00 C ATOM 85 O ASN A 6 -0.228 -0.410 4.772 1.00 0.00 O ATOM 86 CB ASN A 6 -1.274 2.047 6.781 1.00 0.00 C ATOM 87 CG ASN A 6 0.022 2.464 7.459 1.00 0.00 C ATOM 88 OD1 ASN A 6 0.276 3.650 7.653 1.00 0.00 O ATOM 89 ND2 ASN A 6 0.837 1.487 7.845 1.00 0.00 N ATOM 0 H ASN A 6 -2.921 0.665 5.448 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.910 2.681 4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.012 2.837 6.919 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.661 1.158 7.279 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.711 1.710 8.322 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.588 0.514 7.664 1.00 0.00 H new ATOM 96 N CYS A 7 1.227 1.277 5.113 1.00 0.00 N ATOM 97 CA CYS A 7 2.416 0.443 4.902 1.00 0.00 C ATOM 98 C CYS A 7 3.715 1.223 5.099 1.00 0.00 C ATOM 99 O CYS A 7 3.711 2.443 5.277 1.00 0.00 O ATOM 100 CB CYS A 7 2.423 -0.167 3.489 1.00 0.00 C ATOM 101 SG CYS A 7 2.155 1.038 2.146 1.00 0.00 S ATOM 0 H CYS A 7 1.429 2.254 5.326 1.00 0.00 H new ATOM 0 HA CYS A 7 2.364 -0.348 5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.378 -0.667 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.649 -0.933 3.433 1.00 0.00 H new ATOM 106 N LYS A 8 4.826 0.489 5.034 1.00 0.00 N ATOM 107 CA LYS A 8 6.163 1.059 5.165 1.00 0.00 C ATOM 108 C LYS A 8 6.979 0.730 3.910 1.00 0.00 C ATOM 109 O LYS A 8 7.614 1.607 3.323 1.00 0.00 O ATOM 110 CB LYS A 8 6.858 0.519 6.419 1.00 0.00 C ATOM 111 CG LYS A 8 6.234 1.008 7.718 1.00 0.00 C ATOM 112 CD LYS A 8 7.002 2.188 8.298 1.00 0.00 C ATOM 113 CE LYS A 8 8.019 1.741 9.339 1.00 0.00 C ATOM 114 NZ LYS A 8 7.844 2.452 10.639 1.00 0.00 N ATOM 0 H LYS A 8 4.822 -0.521 4.889 1.00 0.00 H new ATOM 0 HA LYS A 8 6.084 2.141 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.830 -0.570 6.399 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.908 0.811 6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.199 1.299 7.538 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.215 0.194 8.442 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.513 2.720 7.495 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.302 2.890 8.751 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.925 0.667 9.499 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.026 1.920 8.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.557 2.116 11.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.959 3.475 10.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.893 2.261 11.014 1.00 0.00 H new ATOM 128 N THR A 9 6.932 -0.543 3.498 1.00 0.00 N ATOM 129 CA THR A 9 7.634 -1.013 2.304 1.00 0.00 C ATOM 130 C THR A 9 6.625 -1.405 1.215 1.00 0.00 C ATOM 131 O THR A 9 5.414 -1.245 1.394 1.00 0.00 O ATOM 132 CB THR A 9 8.535 -2.207 2.645 1.00 0.00 C ATOM 133 OG1 THR A 9 7.770 -3.386 2.824 1.00 0.00 O ATOM 134 CG2 THR A 9 9.357 -1.999 3.901 1.00 0.00 C ATOM 0 H THR A 9 6.408 -1.271 3.983 1.00 0.00 H new ATOM 0 HA THR A 9 8.259 -0.203 1.929 1.00 0.00 H new ATOM 0 HB THR A 9 9.212 -2.304 1.796 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.366 -4.133 3.039 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.971 -2.881 4.084 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.001 -1.128 3.775 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.691 -1.838 4.749 1.00 0.00 H new ATOM 142 N ASP A 10 7.125 -1.916 0.088 1.00 0.00 N ATOM 143 CA ASP A 10 6.263 -2.321 -1.026 1.00 0.00 C ATOM 144 C ASP A 10 5.270 -3.415 -0.617 1.00 0.00 C ATOM 145 O ASP A 10 4.055 -3.211 -0.664 1.00 0.00 O ATOM 146 CB ASP A 10 7.110 -2.808 -2.210 1.00 0.00 C ATOM 147 CG ASP A 10 7.439 -1.703 -3.200 1.00 0.00 C ATOM 148 OD1 ASP A 10 7.675 -0.555 -2.762 1.00 0.00 O ATOM 149 OD2 ASP A 10 7.466 -1.989 -4.415 1.00 0.00 O ATOM 0 H ASP A 10 8.121 -2.059 -0.078 1.00 0.00 H new ATOM 0 HA ASP A 10 5.690 -1.443 -1.323 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.038 -3.238 -1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.576 -3.605 -2.728 1.00 0.00 H new ATOM 154 N ARG A 11 5.790 -4.580 -0.226 1.00 0.00 N ATOM 155 CA ARG A 11 4.943 -5.710 0.173 1.00 0.00 C ATOM 156 C ARG A 11 4.240 -5.489 1.521 1.00 0.00 C ATOM 157 O ARG A 11 3.526 -6.376 1.996 1.00 0.00 O ATOM 158 CB ARG A 11 5.769 -6.999 0.225 1.00 0.00 C ATOM 159 CG ARG A 11 6.035 -7.608 -1.145 1.00 0.00 C ATOM 160 CD ARG A 11 7.526 -7.729 -1.426 1.00 0.00 C ATOM 161 NE ARG A 11 7.803 -7.968 -2.843 1.00 0.00 N ATOM 162 CZ ARG A 11 7.797 -7.016 -3.782 1.00 0.00 C ATOM 163 NH1 ARG A 11 7.517 -5.754 -3.463 1.00 0.00 N ATOM 164 NH2 ARG A 11 8.071 -7.326 -5.044 1.00 0.00 N ATOM 0 H ARG A 11 6.791 -4.767 -0.177 1.00 0.00 H new ATOM 0 HA ARG A 11 4.163 -5.796 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.722 -6.791 0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.248 -7.730 0.843 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.573 -8.593 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.568 -6.992 -1.914 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.029 -6.816 -1.108 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.941 -8.545 -0.834 1.00 0.00 H new ATOM 0 HE ARG A 11 8.014 -8.923 -3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.305 -5.507 -2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.515 -5.034 -4.185 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.286 -8.290 -5.297 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.066 -6.600 -5.760 1.00 0.00 H new ATOM 178 N ASP A 12 4.396 -4.305 2.124 1.00 0.00 N ATOM 179 CA ASP A 12 3.731 -4.017 3.390 1.00 0.00 C ATOM 180 C ASP A 12 2.264 -3.715 3.133 1.00 0.00 C ATOM 181 O ASP A 12 1.408 -3.958 3.985 1.00 0.00 O ATOM 182 CB ASP A 12 4.396 -2.844 4.112 1.00 0.00 C ATOM 183 CG ASP A 12 5.321 -3.288 5.235 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.020 -4.303 5.897 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.344 -2.609 5.458 1.00 0.00 O ATOM 0 H ASP A 12 4.969 -3.544 1.759 1.00 0.00 H new ATOM 0 HA ASP A 12 3.816 -4.892 4.034 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.964 -2.255 3.392 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.625 -2.191 4.520 1.00 0.00 H new ATOM 190 N CYS A 13 1.982 -3.213 1.931 1.00 0.00 N ATOM 191 CA CYS A 13 0.623 -2.911 1.531 1.00 0.00 C ATOM 192 C CYS A 13 0.007 -4.108 0.799 1.00 0.00 C ATOM 193 O CYS A 13 -0.932 -3.946 0.017 1.00 0.00 O ATOM 194 CB CYS A 13 0.601 -1.669 0.637 1.00 0.00 C ATOM 195 SG CYS A 13 -0.691 -0.466 1.075 1.00 0.00 S ATOM 0 H CYS A 13 2.685 -3.009 1.221 1.00 0.00 H new ATOM 0 HA CYS A 13 0.030 -2.709 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.573 -1.178 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.457 -1.981 -0.397 1.00 0.00 H new ATOM 200 N VAL A 14 0.540 -5.316 1.063 1.00 0.00 N ATOM 201 CA VAL A 14 0.038 -6.538 0.433 1.00 0.00 C ATOM 202 C VAL A 14 -1.484 -6.657 0.575 1.00 0.00 C ATOM 203 O VAL A 14 -2.144 -7.258 -0.275 1.00 0.00 O ATOM 204 CB VAL A 14 0.725 -7.796 1.018 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.070 -8.233 2.322 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.722 -8.927 -0.002 1.00 0.00 C ATOM 0 H VAL A 14 1.316 -5.465 1.708 1.00 0.00 H new ATOM 0 HA VAL A 14 0.280 -6.473 -0.628 1.00 0.00 H new ATOM 0 HB VAL A 14 1.760 -7.540 1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.577 -9.119 2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.143 -7.428 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.980 -8.465 2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.209 -9.804 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.306 -9.175 -0.267 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.261 -8.612 -0.896 1.00 0.00 H new ATOM 216 N MET A 15 -2.036 -6.061 1.641 1.00 0.00 N ATOM 217 CA MET A 15 -3.481 -6.078 1.877 1.00 0.00 C ATOM 218 C MET A 15 -4.227 -5.479 0.680 1.00 0.00 C ATOM 219 O MET A 15 -5.388 -5.809 0.434 1.00 0.00 O ATOM 220 CB MET A 15 -3.826 -5.299 3.151 1.00 0.00 C ATOM 221 CG MET A 15 -3.117 -5.808 4.398 1.00 0.00 C ATOM 222 SD MET A 15 -2.766 -4.495 5.583 1.00 0.00 S ATOM 223 CE MET A 15 -1.296 -5.139 6.379 1.00 0.00 C ATOM 0 H MET A 15 -1.501 -5.562 2.352 1.00 0.00 H new ATOM 0 HA MET A 15 -3.794 -7.114 2.003 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.571 -4.250 3.003 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.903 -5.346 3.313 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.734 -6.569 4.877 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.183 -6.290 4.109 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.957 -4.436 7.140 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.525 -6.097 6.846 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.510 -5.276 5.636 1.00 0.00 H new ATOM 233 N CYS A 16 -3.544 -4.604 -0.067 1.00 0.00 N ATOM 234 CA CYS A 16 -4.123 -3.968 -1.244 1.00 0.00 C ATOM 235 C CYS A 16 -3.984 -4.875 -2.468 1.00 0.00 C ATOM 236 O CYS A 16 -4.940 -5.048 -3.225 1.00 0.00 O ATOM 237 CB CYS A 16 -3.437 -2.620 -1.506 1.00 0.00 C ATOM 238 SG CYS A 16 -4.438 -1.444 -2.476 1.00 0.00 S ATOM 0 H CYS A 16 -2.583 -4.322 0.129 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.183 -3.797 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.185 -2.162 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.499 -2.799 -2.031 1.00 0.00 H new ATOM 243 N GLY A 17 -2.795 -5.458 -2.655 1.00 0.00 N ATOM 244 CA GLY A 17 -2.576 -6.342 -3.792 1.00 0.00 C ATOM 245 C GLY A 17 -1.247 -7.082 -3.741 1.00 0.00 C ATOM 246 O GLY A 17 -0.556 -7.070 -2.719 1.00 0.00 O ATOM 0 H GLY A 17 -1.988 -5.334 -2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.386 -7.070 -3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.622 -5.757 -4.711 1.00 0.00 H new ATOM 250 N LEU A 18 -0.894 -7.721 -4.856 1.00 0.00 N ATOM 251 CA LEU A 18 0.353 -8.472 -4.972 1.00 0.00 C ATOM 252 C LEU A 18 1.479 -7.588 -5.504 1.00 0.00 C ATOM 253 O LEU A 18 1.779 -7.586 -6.700 1.00 0.00 O ATOM 254 CB LEU A 18 0.170 -9.706 -5.866 1.00 0.00 C ATOM 255 CG LEU A 18 -0.573 -9.467 -7.187 1.00 0.00 C ATOM 256 CD1 LEU A 18 0.117 -10.202 -8.327 1.00 0.00 C ATOM 257 CD2 LEU A 18 -2.028 -9.906 -7.070 1.00 0.00 C ATOM 0 H LEU A 18 -1.464 -7.732 -5.702 1.00 0.00 H new ATOM 0 HA LEU A 18 0.630 -8.811 -3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.154 -10.116 -6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.369 -10.465 -5.300 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.554 -8.399 -7.404 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.423 -10.021 -9.256 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.141 -9.841 -8.426 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.129 -11.271 -8.116 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.539 -9.729 -8.016 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.069 -10.968 -6.829 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.518 -9.335 -6.281 1.00 0.00 H new ATOM 269 N GLY A 19 2.083 -6.830 -4.601 1.00 0.00 N ATOM 270 CA GLY A 19 3.168 -5.931 -4.970 1.00 0.00 C ATOM 271 C GLY A 19 2.683 -4.505 -5.112 1.00 0.00 C ATOM 272 O GLY A 19 2.379 -4.053 -6.218 1.00 0.00 O ATOM 0 H GLY A 19 1.842 -6.819 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.952 -5.976 -4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.611 -6.261 -5.910 1.00 0.00 H new ATOM 276 N ILE A 20 2.575 -3.806 -3.983 1.00 0.00 N ATOM 277 CA ILE A 20 2.081 -2.435 -3.967 1.00 0.00 C ATOM 278 C ILE A 20 3.182 -1.433 -3.642 1.00 0.00 C ATOM 279 O ILE A 20 4.114 -1.738 -2.901 1.00 0.00 O ATOM 280 CB ILE A 20 0.954 -2.279 -2.921 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.238 -3.611 -2.689 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.032 -1.200 -3.346 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.218 -4.285 -3.966 1.00 0.00 C ATOM 0 H ILE A 20 2.825 -4.171 -3.064 1.00 0.00 H new ATOM 0 HA ILE A 20 1.703 -2.228 -4.968 1.00 0.00 H new ATOM 0 HB ILE A 20 1.407 -1.971 -1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.906 -4.284 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.627 -3.442 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.816 -1.108 -2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.490 -0.248 -3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.477 -1.470 -4.304 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.717 -5.223 -3.724 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.911 -3.631 -4.495 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.646 -4.486 -4.600 1.00 0.00 H new ATOM 295 N SER A 21 3.047 -0.221 -4.174 1.00 0.00 N ATOM 296 CA SER A 21 4.007 0.841 -3.908 1.00 0.00 C ATOM 297 C SER A 21 3.535 1.645 -2.703 1.00 0.00 C ATOM 298 O SER A 21 2.371 2.051 -2.640 1.00 0.00 O ATOM 299 CB SER A 21 4.173 1.756 -5.127 1.00 0.00 C ATOM 300 OG SER A 21 4.006 1.039 -6.339 1.00 0.00 O ATOM 0 H SER A 21 2.281 0.048 -4.792 1.00 0.00 H new ATOM 0 HA SER A 21 4.979 0.395 -3.697 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.445 2.565 -5.078 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.161 2.215 -5.107 1.00 0.00 H new ATOM 0 HG SER A 21 4.116 1.649 -7.098 1.00 0.00 H new ATOM 306 N CYS A 22 4.419 1.852 -1.737 1.00 0.00 N ATOM 307 CA CYS A 22 4.057 2.588 -0.531 1.00 0.00 C ATOM 308 C CYS A 22 4.467 4.056 -0.619 1.00 0.00 C ATOM 309 O CYS A 22 5.628 4.376 -0.879 1.00 0.00 O ATOM 310 CB CYS A 22 4.686 1.942 0.708 1.00 0.00 C ATOM 311 SG CYS A 22 3.774 2.263 2.253 1.00 0.00 S ATOM 0 H CYS A 22 5.385 1.524 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 22 2.971 2.547 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.749 0.865 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.707 2.308 0.818 1.00 0.00 H new ATOM 316 N LYS A 23 3.502 4.940 -0.365 1.00 0.00 N ATOM 317 CA LYS A 23 3.733 6.378 -0.370 1.00 0.00 C ATOM 318 C LYS A 23 4.014 6.835 1.056 1.00 0.00 C ATOM 319 O LYS A 23 4.463 6.028 1.864 1.00 0.00 O ATOM 320 CB LYS A 23 2.524 7.115 -0.968 1.00 0.00 C ATOM 321 CG LYS A 23 1.275 7.076 -0.097 1.00 0.00 C ATOM 322 CD LYS A 23 0.021 7.348 -0.913 1.00 0.00 C ATOM 323 CE LYS A 23 -1.221 7.400 -0.034 1.00 0.00 C ATOM 324 NZ LYS A 23 -2.414 7.901 -0.774 1.00 0.00 N ATOM 0 H LYS A 23 2.540 4.676 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 23 4.595 6.614 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.798 8.155 -1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.290 6.678 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.194 6.101 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.361 7.816 0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.131 8.293 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.099 6.570 -1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.430 6.404 0.356 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.030 8.045 0.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.235 7.919 -0.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.227 8.862 -1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.614 7.272 -1.578 1.00 0.00 H new ATOM 338 N ASN A 24 3.757 8.113 1.344 1.00 0.00 N ATOM 339 CA ASN A 24 3.982 8.705 2.670 1.00 0.00 C ATOM 340 C ASN A 24 3.276 7.918 3.785 1.00 0.00 C ATOM 341 O ASN A 24 2.356 8.417 4.439 1.00 0.00 O ATOM 342 CB ASN A 24 3.511 10.166 2.676 1.00 0.00 C ATOM 343 CG ASN A 24 4.415 11.068 3.496 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.616 11.160 3.239 1.00 0.00 O ATOM 345 ND2 ASN A 24 3.843 11.744 4.487 1.00 0.00 N ATOM 0 H ASN A 24 3.384 8.773 0.661 1.00 0.00 H new ATOM 0 HA ASN A 24 5.052 8.662 2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.469 10.535 1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.497 10.215 3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.403 12.368 5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.844 11.639 4.666 1.00 0.00 H new ATOM 352 N GLY A 25 3.721 6.685 3.977 1.00 0.00 N ATOM 353 CA GLY A 25 3.161 5.808 4.987 1.00 0.00 C ATOM 354 C GLY A 25 1.851 5.166 4.561 1.00 0.00 C ATOM 355 O GLY A 25 1.130 4.623 5.398 1.00 0.00 O ATOM 0 H GLY A 25 4.479 6.268 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.883 5.025 5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.999 6.376 5.903 1.00 0.00 H new ATOM 359 N TYR A 26 1.527 5.220 3.264 1.00 0.00 N ATOM 360 CA TYR A 26 0.270 4.635 2.785 1.00 0.00 C ATOM 361 C TYR A 26 0.418 3.964 1.419 1.00 0.00 C ATOM 362 O TYR A 26 1.513 3.883 0.868 1.00 0.00 O ATOM 363 CB TYR A 26 -0.819 5.711 2.728 1.00 0.00 C ATOM 364 CG TYR A 26 -1.294 6.164 4.089 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.911 5.274 4.961 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.126 7.479 4.503 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.346 5.683 6.206 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.559 7.895 5.747 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.168 6.994 6.595 1.00 0.00 C ATOM 370 OH TYR A 26 -2.600 7.405 7.834 1.00 0.00 O ATOM 0 H TYR A 26 2.103 5.652 2.542 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.015 3.858 3.494 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.438 6.573 2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.669 5.326 2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.052 4.247 4.660 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.649 8.188 3.842 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.823 4.980 6.872 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.421 8.921 6.054 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.398 8.357 7.952 1.00 0.00 H new ATOM 380 N CYS A 27 -0.704 3.473 0.889 1.00 0.00 N ATOM 381 CA CYS A 27 -0.726 2.791 -0.403 1.00 0.00 C ATOM 382 C CYS A 27 -0.810 3.781 -1.563 1.00 0.00 C ATOM 383 O CYS A 27 -1.548 4.765 -1.503 1.00 0.00 O ATOM 384 CB CYS A 27 -1.915 1.828 -0.471 1.00 0.00 C ATOM 385 SG CYS A 27 -1.450 0.087 -0.721 1.00 0.00 S ATOM 0 H CYS A 27 -1.616 3.537 1.341 1.00 0.00 H new ATOM 0 HA CYS A 27 0.207 2.235 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.488 1.910 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.573 2.137 -1.283 1.00 0.00 H new ATOM 390 N GLN A 28 -0.058 3.496 -2.625 1.00 0.00 N ATOM 391 CA GLN A 28 -0.048 4.337 -3.817 1.00 0.00 C ATOM 392 C GLN A 28 -1.111 3.870 -4.812 1.00 0.00 C ATOM 393 O GLN A 28 -1.877 4.674 -5.344 1.00 0.00 O ATOM 394 CB GLN A 28 1.331 4.294 -4.480 1.00 0.00 C ATOM 395 CG GLN A 28 2.267 5.403 -4.033 1.00 0.00 C ATOM 396 CD GLN A 28 3.445 5.584 -4.973 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.336 6.254 -5.999 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.580 4.983 -4.629 1.00 0.00 N ATOM 0 H GLN A 28 0.555 2.683 -2.682 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.272 5.361 -3.517 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.796 3.332 -4.265 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.205 4.353 -5.561 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.711 6.339 -3.968 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.636 5.181 -3.032 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.627 4.437 -3.769 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.403 5.068 -5.225 1.00 0.00 H new ATOM 407 N GLY A 29 -1.139 2.557 -5.055 1.00 0.00 N ATOM 408 CA GLY A 29 -2.091 1.972 -5.982 1.00 0.00 C ATOM 409 C GLY A 29 -1.742 0.531 -6.309 1.00 0.00 C ATOM 410 O GLY A 29 -0.804 0.273 -7.064 1.00 0.00 O ATOM 0 H GLY A 29 -0.509 1.884 -4.618 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.092 2.016 -5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.113 2.559 -6.900 1.00 0.00 H new ATOM 414 N CYS A 30 -2.485 -0.405 -5.723 1.00 0.00 N ATOM 415 CA CYS A 30 -2.246 -1.832 -5.936 1.00 0.00 C ATOM 416 C CYS A 30 -2.869 -2.310 -7.261 1.00 0.00 C ATOM 417 O CYS A 30 -2.623 -1.714 -8.311 1.00 0.00 O ATOM 418 CB CYS A 30 -2.785 -2.625 -4.737 1.00 0.00 C ATOM 419 SG CYS A 30 -4.528 -2.276 -4.328 1.00 0.00 S ATOM 0 H CYS A 30 -3.261 -0.200 -5.094 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.173 -2.006 -6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.679 -3.690 -4.943 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.169 -2.406 -3.865 1.00 0.00 H new ATOM 424 N THR A 31 -3.668 -3.384 -7.214 1.00 0.00 N ATOM 425 CA THR A 31 -4.308 -3.925 -8.413 1.00 0.00 C ATOM 426 C THR A 31 -5.798 -4.167 -8.164 1.00 0.00 C ATOM 427 O THR A 31 -6.129 -4.967 -7.262 1.00 0.00 O ATOM 428 CB THR A 31 -3.608 -5.225 -8.860 1.00 0.00 C ATOM 429 OG1 THR A 31 -4.423 -5.967 -9.755 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.239 -6.150 -7.713 1.00 0.00 C ATOM 431 OXT THR A 31 -6.621 -3.547 -8.870 1.00 0.00 O ATOM 0 H THR A 31 -3.885 -3.893 -6.357 1.00 0.00 H new ATOM 0 HA THR A 31 -4.212 -3.194 -9.216 1.00 0.00 H new ATOM 0 HB THR A 31 -2.691 -4.888 -9.344 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.954 -6.785 -10.023 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.751 -7.042 -8.107 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.560 -5.635 -7.034 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.141 -6.438 -7.174 1.00 0.00 H new TER 439 THR A 31