USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 SER OG : rot -168:sc= 0.944 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc=0.000882 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.89 K(o=2.8,f=-6.6!) USER MOD Single : A 1 ARG N :NH3+ -153:sc= 0.901 (180deg=0.456) USER MOD Single : A 3 THR OG1 : rot -65:sc= 0.813 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 90:sc= 1.04 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0344) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0431) USER MOD Single : A 24 THR OG1 : rot 49:sc= 0.915 USER MOD Single : A 25 ASN : amide:sc= -0.621 X(o=-0.62,f=-0.67) USER MOD Single : A 30 ASN : amide:sc= -0.0278 K(o=-0.028,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.416 5.433 -2.077 1.00 0.00 N ATOM 2 CA ARG A 1 -6.855 4.858 -3.336 1.00 0.00 C ATOM 3 C ARG A 1 -6.174 3.509 -3.572 1.00 0.00 C ATOM 4 O ARG A 1 -5.100 3.249 -3.030 1.00 0.00 O ATOM 5 CB ARG A 1 -6.541 5.792 -4.507 1.00 0.00 C ATOM 6 CG ARG A 1 -7.492 6.990 -4.524 1.00 0.00 C ATOM 7 CD ARG A 1 -7.248 7.866 -5.755 1.00 0.00 C ATOM 8 NE ARG A 1 -7.689 7.158 -6.976 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.487 7.610 -8.221 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.919 8.809 -8.416 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.852 6.864 -9.273 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.158 6.058 -1.703 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.229 4.671 -1.394 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.546 5.982 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.934 4.717 -3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.511 6.142 -4.432 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.624 5.244 -5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.524 6.640 -4.521 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.354 7.582 -3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.789 8.807 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.189 8.114 -5.831 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.178 6.270 -6.863 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.640 9.377 -7.616 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.765 9.152 -9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.284 5.952 -9.126 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.698 7.209 -10.221 1.00 0.00 H new ATOM 27 N PRO A 2 -6.843 2.664 -4.401 1.00 0.00 N ATOM 28 CA PRO A 2 -6.205 1.467 -4.923 1.00 0.00 C ATOM 29 C PRO A 2 -5.206 1.816 -6.028 1.00 0.00 C ATOM 30 O PRO A 2 -5.359 2.828 -6.711 1.00 0.00 O ATOM 31 CB PRO A 2 -7.348 0.593 -5.412 1.00 0.00 C ATOM 32 CG PRO A 2 -8.543 1.520 -5.572 1.00 0.00 C ATOM 33 CD PRO A 2 -8.219 2.825 -4.862 1.00 0.00 C ATOM 0 HA PRO A 2 -5.614 0.944 -4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.096 0.114 -6.358 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.564 -0.203 -4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.748 1.700 -6.627 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.438 1.066 -5.147 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.314 3.677 -5.536 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.898 3.001 -4.028 1.00 0.00 H new ATOM 41 N THR A 3 -4.205 0.959 -6.169 1.00 0.00 N ATOM 42 CA THR A 3 -3.179 1.166 -7.178 1.00 0.00 C ATOM 43 C THR A 3 -2.944 -0.120 -7.971 1.00 0.00 C ATOM 44 O THR A 3 -3.760 -1.040 -7.925 1.00 0.00 O ATOM 45 CB THR A 3 -1.923 1.685 -6.475 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.392 0.535 -5.822 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.247 2.647 -5.330 1.00 0.00 C ATOM 0 H THR A 3 -4.082 0.120 -5.602 1.00 0.00 H new ATOM 0 HA THR A 3 -3.490 1.910 -7.911 1.00 0.00 H new ATOM 0 HB THR A 3 -1.282 2.187 -7.200 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.017 0.234 -5.130 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.321 2.985 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.792 3.507 -5.720 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.860 2.136 -4.587 1.00 0.00 H new ATOM 55 N ASP A 4 -1.826 -0.145 -8.680 1.00 0.00 N ATOM 56 CA ASP A 4 -1.501 -1.280 -9.527 1.00 0.00 C ATOM 57 C ASP A 4 -0.279 -2.004 -8.956 1.00 0.00 C ATOM 58 O ASP A 4 0.217 -2.957 -9.554 1.00 0.00 O ATOM 59 CB ASP A 4 -1.160 -0.827 -10.948 1.00 0.00 C ATOM 60 CG ASP A 4 0.102 0.030 -11.070 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.956 -0.211 -11.935 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.189 0.993 -10.217 1.00 0.00 O ATOM 0 H ASP A 4 -1.133 0.603 -8.686 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.369 -1.938 -9.557 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.043 -1.710 -11.576 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.004 -0.263 -11.345 1.00 0.00 H new ATOM 68 N ILE A 5 0.169 -1.523 -7.806 1.00 0.00 N ATOM 69 CA ILE A 5 1.389 -2.036 -7.205 1.00 0.00 C ATOM 70 C ILE A 5 1.111 -3.409 -6.589 1.00 0.00 C ATOM 71 O ILE A 5 0.356 -3.518 -5.624 1.00 0.00 O ATOM 72 CB ILE A 5 1.964 -1.022 -6.214 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.304 0.296 -6.913 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.170 -1.605 -5.473 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.400 1.442 -5.905 1.00 0.00 C ATOM 0 H ILE A 5 -0.290 -0.784 -7.274 1.00 0.00 H new ATOM 0 HA ILE A 5 2.158 -2.177 -7.964 1.00 0.00 H new ATOM 0 HB ILE A 5 1.201 -0.803 -5.467 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.249 0.196 -7.446 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.541 0.524 -7.657 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.561 -0.865 -4.775 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.864 -2.496 -4.924 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.945 -1.870 -6.192 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.643 2.367 -6.428 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.446 1.555 -5.391 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.180 1.222 -5.177 1.00 0.00 H new ATOM 87 N LYS A 6 1.736 -4.421 -7.172 1.00 0.00 N ATOM 88 CA LYS A 6 1.458 -5.794 -6.787 1.00 0.00 C ATOM 89 C LYS A 6 2.109 -6.082 -5.433 1.00 0.00 C ATOM 90 O LYS A 6 3.188 -5.571 -5.137 1.00 0.00 O ATOM 91 CB LYS A 6 1.890 -6.758 -7.895 1.00 0.00 C ATOM 92 CG LYS A 6 1.358 -8.168 -7.632 1.00 0.00 C ATOM 93 CD LYS A 6 1.673 -9.100 -8.803 1.00 0.00 C ATOM 94 CE LYS A 6 1.134 -10.508 -8.543 1.00 0.00 C ATOM 95 NZ LYS A 6 1.443 -11.400 -9.684 1.00 0.00 N ATOM 0 H LYS A 6 2.434 -4.318 -7.908 1.00 0.00 H new ATOM 0 HA LYS A 6 0.386 -5.946 -6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.523 -6.400 -8.857 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.978 -6.782 -7.958 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.802 -8.563 -6.718 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.280 -8.130 -7.472 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.234 -8.702 -9.718 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.751 -9.142 -8.959 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.574 -10.910 -7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.056 -10.468 -8.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.070 -12.352 -9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.003 -11.024 -10.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.473 -11.452 -9.815 1.00 0.00 H new ATOM 109 N CYS A 7 1.424 -6.900 -4.646 1.00 0.00 N ATOM 110 CA CYS A 7 1.898 -7.224 -3.311 1.00 0.00 C ATOM 111 C CYS A 7 1.289 -8.564 -2.897 1.00 0.00 C ATOM 112 O CYS A 7 0.231 -8.950 -3.395 1.00 0.00 O ATOM 113 CB CYS A 7 1.570 -6.114 -2.309 1.00 0.00 C ATOM 114 SG CYS A 7 -0.157 -5.513 -2.368 1.00 0.00 S ATOM 0 H CYS A 7 0.545 -7.347 -4.907 1.00 0.00 H new ATOM 0 HA CYS A 7 2.985 -7.307 -3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.779 -6.478 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.239 -5.272 -2.488 1.00 0.00 H new ATOM 119 N SER A 8 1.980 -9.239 -1.991 1.00 0.00 N ATOM 120 CA SER A 8 1.439 -10.439 -1.376 1.00 0.00 C ATOM 121 C SER A 8 0.828 -10.099 -0.015 1.00 0.00 C ATOM 122 O SER A 8 -0.090 -10.777 0.442 1.00 0.00 O ATOM 123 CB SER A 8 2.518 -11.512 -1.220 1.00 0.00 C ATOM 124 OG SER A 8 3.542 -11.113 -0.314 1.00 0.00 O ATOM 0 H SER A 8 2.911 -8.977 -1.667 1.00 0.00 H new ATOM 0 HA SER A 8 0.661 -10.837 -2.028 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.061 -12.436 -0.866 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.959 -11.727 -2.193 1.00 0.00 H new ATOM 0 HG SER A 8 4.300 -11.731 -0.384 1.00 0.00 H new ATOM 130 N GLU A 9 1.363 -9.051 0.593 1.00 0.00 N ATOM 131 CA GLU A 9 1.175 -8.836 2.018 1.00 0.00 C ATOM 132 C GLU A 9 1.189 -7.340 2.336 1.00 0.00 C ATOM 133 O GLU A 9 1.668 -6.537 1.536 1.00 0.00 O ATOM 134 CB GLU A 9 2.237 -9.579 2.830 1.00 0.00 C ATOM 135 CG GLU A 9 1.689 -10.901 3.371 1.00 0.00 C ATOM 136 CD GLU A 9 0.658 -10.655 4.475 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.476 -9.509 4.910 1.00 0.00 O ATOM 138 OE2 GLU A 9 0.031 -11.708 4.880 1.00 0.00 O ATOM 0 H GLU A 9 1.927 -8.341 0.125 1.00 0.00 H new ATOM 0 HA GLU A 9 0.202 -9.238 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.109 -9.771 2.205 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.570 -8.953 3.658 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.231 -11.468 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.508 -11.506 3.761 1.00 0.00 H new ATOM 146 N SER A 10 0.660 -7.009 3.505 1.00 0.00 N ATOM 147 CA SER A 10 0.291 -5.635 3.798 1.00 0.00 C ATOM 148 C SER A 10 1.541 -4.816 4.124 1.00 0.00 C ATOM 149 O SER A 10 1.624 -3.639 3.777 1.00 0.00 O ATOM 150 CB SER A 10 -0.704 -5.568 4.957 1.00 0.00 C ATOM 151 OG SER A 10 -2.006 -6.001 4.569 1.00 0.00 O ATOM 0 H SER A 10 0.478 -7.670 4.261 1.00 0.00 H new ATOM 0 HA SER A 10 -0.191 -5.214 2.916 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.346 -6.188 5.779 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.758 -4.545 5.330 1.00 0.00 H new ATOM 0 HG SER A 10 -2.087 -6.967 4.715 1.00 0.00 H new ATOM 157 N TYR A 11 2.483 -5.470 4.787 1.00 0.00 N ATOM 158 CA TYR A 11 3.667 -4.786 5.277 1.00 0.00 C ATOM 159 C TYR A 11 4.581 -4.375 4.120 1.00 0.00 C ATOM 160 O TYR A 11 5.529 -3.615 4.313 1.00 0.00 O ATOM 161 CB TYR A 11 4.404 -5.795 6.160 1.00 0.00 C ATOM 162 CG TYR A 11 5.119 -6.898 5.378 1.00 0.00 C ATOM 163 CD1 TYR A 11 6.357 -6.656 4.820 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.527 -8.136 5.233 1.00 0.00 C ATOM 165 CE1 TYR A 11 7.032 -7.695 4.084 1.00 0.00 C ATOM 166 CE2 TYR A 11 5.201 -9.175 4.498 1.00 0.00 C ATOM 167 CZ TYR A 11 6.419 -8.903 3.960 1.00 0.00 C ATOM 168 OH TYR A 11 7.056 -9.884 3.265 1.00 0.00 O ATOM 0 H TYR A 11 2.450 -6.468 4.996 1.00 0.00 H new ATOM 0 HA TYR A 11 3.390 -3.881 5.819 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.135 -5.264 6.770 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.690 -6.253 6.845 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.821 -5.687 4.935 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.558 -8.326 5.671 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.001 -7.519 3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.749 -10.148 4.377 1.00 0.00 H new ATOM 0 HH TYR A 11 6.502 -10.693 3.258 1.00 0.00 H new ATOM 178 N GLN A 12 4.264 -4.897 2.945 1.00 0.00 N ATOM 179 CA GLN A 12 4.933 -4.464 1.730 1.00 0.00 C ATOM 180 C GLN A 12 4.411 -3.092 1.296 1.00 0.00 C ATOM 181 O GLN A 12 5.170 -2.265 0.796 1.00 0.00 O ATOM 182 CB GLN A 12 4.760 -5.494 0.611 1.00 0.00 C ATOM 183 CG GLN A 12 5.375 -6.839 1.004 1.00 0.00 C ATOM 184 CD GLN A 12 4.811 -7.973 0.146 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.020 -7.766 -0.759 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.260 -9.179 0.481 1.00 0.00 N ATOM 0 H GLN A 12 3.553 -5.616 2.808 1.00 0.00 H new ATOM 0 HA GLN A 12 5.999 -4.377 1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.700 -5.625 0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.231 -5.128 -0.301 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.458 -6.795 0.888 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.175 -7.041 2.056 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.922 -9.281 1.250 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.942 -10.002 -0.031 1.00 0.00 H new ATOM 195 N CYS A 13 3.117 -2.895 1.504 1.00 0.00 N ATOM 196 CA CYS A 13 2.438 -1.736 0.949 1.00 0.00 C ATOM 197 C CYS A 13 2.618 -0.565 1.916 1.00 0.00 C ATOM 198 O CYS A 13 2.829 0.570 1.490 1.00 0.00 O ATOM 199 CB CYS A 13 0.962 -2.026 0.669 1.00 0.00 C ATOM 200 SG CYS A 13 0.658 -3.378 -0.525 1.00 0.00 S ATOM 0 H CYS A 13 2.521 -3.518 2.049 1.00 0.00 H new ATOM 0 HA CYS A 13 2.878 -1.479 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.470 -2.274 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.493 -1.117 0.294 1.00 0.00 H new ATOM 205 N PHE A 14 2.527 -0.879 3.199 1.00 0.00 N ATOM 206 CA PHE A 14 2.274 0.140 4.203 1.00 0.00 C ATOM 207 C PHE A 14 3.344 1.233 4.158 1.00 0.00 C ATOM 208 O PHE A 14 3.025 2.420 4.203 1.00 0.00 O ATOM 209 CB PHE A 14 2.327 -0.552 5.567 1.00 0.00 C ATOM 210 CG PHE A 14 3.048 0.256 6.647 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.588 1.486 6.997 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.150 -0.257 7.258 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.258 2.236 8.000 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.820 0.493 8.261 1.00 0.00 C ATOM 215 CZ PHE A 14 4.360 1.724 8.611 1.00 0.00 C ATOM 0 H PHE A 14 2.624 -1.825 3.567 1.00 0.00 H new ATOM 0 HA PHE A 14 1.307 0.608 4.021 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.309 -0.756 5.899 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.825 -1.515 5.455 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.713 1.893 6.512 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.515 -1.235 6.980 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.892 3.213 8.278 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.695 0.086 8.746 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.869 2.295 9.374 1.00 0.00 H new ATOM 225 N PRO A 15 4.623 0.781 4.066 1.00 0.00 N ATOM 226 CA PRO A 15 5.744 1.705 4.054 1.00 0.00 C ATOM 227 C PRO A 15 5.859 2.410 2.702 1.00 0.00 C ATOM 228 O PRO A 15 6.326 3.546 2.628 1.00 0.00 O ATOM 229 CB PRO A 15 6.959 0.855 4.387 1.00 0.00 C ATOM 230 CG PRO A 15 6.548 -0.584 4.114 1.00 0.00 C ATOM 231 CD PRO A 15 5.035 -0.617 3.971 1.00 0.00 C ATOM 0 HA PRO A 15 5.631 2.513 4.777 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.815 1.140 3.775 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.254 0.986 5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.025 -0.952 3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.869 -1.234 4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.737 -1.054 3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.576 -1.219 4.755 1.00 0.00 H new ATOM 239 N VAL A 16 5.425 1.708 1.665 1.00 0.00 N ATOM 240 CA VAL A 16 5.440 2.267 0.324 1.00 0.00 C ATOM 241 C VAL A 16 4.425 3.409 0.242 1.00 0.00 C ATOM 242 O VAL A 16 4.661 4.405 -0.440 1.00 0.00 O ATOM 243 CB VAL A 16 5.183 1.164 -0.705 1.00 0.00 C ATOM 244 CG1 VAL A 16 3.998 1.517 -1.604 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.438 0.886 -1.535 1.00 0.00 C ATOM 0 H VAL A 16 5.061 0.757 1.727 1.00 0.00 H new ATOM 0 HA VAL A 16 6.420 2.685 0.095 1.00 0.00 H new ATOM 0 HB VAL A 16 4.931 0.253 -0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.838 0.716 -2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.103 1.641 -0.994 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.207 2.446 -2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.229 0.098 -2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.734 1.793 -2.062 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.247 0.568 -0.877 1.00 0.00 H new ATOM 255 N CYS A 17 3.318 3.226 0.946 1.00 0.00 N ATOM 256 CA CYS A 17 2.261 4.223 0.951 1.00 0.00 C ATOM 257 C CYS A 17 2.717 5.402 1.814 1.00 0.00 C ATOM 258 O CYS A 17 2.558 6.559 1.426 1.00 0.00 O ATOM 259 CB CYS A 17 0.934 3.639 1.439 1.00 0.00 C ATOM 260 SG CYS A 17 0.098 2.530 0.246 1.00 0.00 S ATOM 0 H CYS A 17 3.130 2.402 1.517 1.00 0.00 H new ATOM 0 HA CYS A 17 2.078 4.567 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.113 3.088 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.260 4.460 1.684 1.00 0.00 H new ATOM 265 N LYS A 18 3.275 5.068 2.968 1.00 0.00 N ATOM 266 CA LYS A 18 3.678 6.083 3.927 1.00 0.00 C ATOM 267 C LYS A 18 4.788 6.942 3.316 1.00 0.00 C ATOM 268 O LYS A 18 4.846 8.148 3.554 1.00 0.00 O ATOM 269 CB LYS A 18 4.062 5.439 5.259 1.00 0.00 C ATOM 270 CG LYS A 18 4.359 6.503 6.318 1.00 0.00 C ATOM 271 CD LYS A 18 5.867 6.704 6.485 1.00 0.00 C ATOM 272 CE LYS A 18 6.163 7.940 7.338 1.00 0.00 C ATOM 273 NZ LYS A 18 5.687 7.740 8.725 1.00 0.00 N ATOM 0 H LYS A 18 3.458 4.108 3.261 1.00 0.00 H new ATOM 0 HA LYS A 18 2.845 6.749 4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.252 4.795 5.602 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.937 4.804 5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.892 7.446 6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.920 6.206 7.271 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.306 5.822 6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.334 6.813 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.235 8.139 7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.677 8.814 6.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.971 8.552 9.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.650 7.657 8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.105 6.871 9.114 1.00 0.00 H new ATOM 287 N SER A 19 5.640 6.288 2.542 1.00 0.00 N ATOM 288 CA SER A 19 6.778 6.965 1.942 1.00 0.00 C ATOM 289 C SER A 19 6.324 7.768 0.720 1.00 0.00 C ATOM 290 O SER A 19 6.452 8.991 0.695 1.00 0.00 O ATOM 291 CB SER A 19 7.868 5.967 1.548 1.00 0.00 C ATOM 292 OG SER A 19 8.971 6.606 0.909 1.00 0.00 O ATOM 0 H SER A 19 5.566 5.296 2.316 1.00 0.00 H new ATOM 0 HA SER A 19 7.199 7.647 2.681 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.218 5.443 2.437 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.447 5.216 0.880 1.00 0.00 H new ATOM 0 HG SER A 19 9.646 5.936 0.674 1.00 0.00 H new ATOM 298 N ARG A 20 5.806 7.046 -0.262 1.00 0.00 N ATOM 299 CA ARG A 20 5.708 7.579 -1.611 1.00 0.00 C ATOM 300 C ARG A 20 4.451 8.440 -1.751 1.00 0.00 C ATOM 301 O ARG A 20 4.509 9.545 -2.289 1.00 0.00 O ATOM 302 CB ARG A 20 5.665 6.453 -2.646 1.00 0.00 C ATOM 303 CG ARG A 20 5.906 6.995 -4.056 1.00 0.00 C ATOM 304 CD ARG A 20 4.588 7.145 -4.818 1.00 0.00 C ATOM 305 NE ARG A 20 4.840 7.736 -6.152 1.00 0.00 N ATOM 306 CZ ARG A 20 3.875 8.062 -7.023 1.00 0.00 C ATOM 307 NH1 ARG A 20 2.589 7.855 -6.708 1.00 0.00 N ATOM 308 NH2 ARG A 20 4.197 8.594 -8.210 1.00 0.00 N ATOM 0 H ARG A 20 5.450 6.097 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 20 6.593 8.190 -1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.420 5.705 -2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.697 5.953 -2.605 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.408 7.961 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.570 6.323 -4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.108 6.172 -4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.902 7.778 -4.254 1.00 0.00 H new ATOM 0 HE ARG A 20 5.808 7.906 -6.425 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.344 7.449 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.855 8.103 -7.371 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.176 8.751 -8.450 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.463 8.842 -8.873 1.00 0.00 H new ATOM 322 N PHE A 21 3.345 7.901 -1.260 1.00 0.00 N ATOM 323 CA PHE A 21 2.061 8.563 -1.408 1.00 0.00 C ATOM 324 C PHE A 21 1.791 9.505 -0.232 1.00 0.00 C ATOM 325 O PHE A 21 0.988 10.430 -0.344 1.00 0.00 O ATOM 326 CB PHE A 21 0.992 7.469 -1.424 1.00 0.00 C ATOM 327 CG PHE A 21 0.949 6.660 -2.722 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.790 5.605 -2.894 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.071 6.997 -3.705 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.750 4.854 -4.099 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.031 6.247 -4.909 1.00 0.00 C ATOM 332 CZ PHE A 21 0.871 5.192 -5.081 1.00 0.00 C ATOM 0 H PHE A 21 3.312 7.013 -0.759 1.00 0.00 H new ATOM 0 HA PHE A 21 2.051 9.155 -2.323 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.169 6.790 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.016 7.926 -1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.488 5.338 -2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.596 7.836 -3.569 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.417 4.015 -4.236 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.667 6.514 -5.689 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.841 4.622 -5.998 1.00 0.00 H new ATOM 342 N GLY A 22 2.477 9.236 0.869 1.00 0.00 N ATOM 343 CA GLY A 22 2.431 10.129 2.015 1.00 0.00 C ATOM 344 C GLY A 22 1.144 9.927 2.817 1.00 0.00 C ATOM 345 O GLY A 22 0.658 10.854 3.462 1.00 0.00 O ATOM 0 H GLY A 22 3.067 8.413 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.295 9.949 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.494 11.163 1.677 1.00 0.00 H new ATOM 349 N LYS A 23 0.626 8.709 2.748 1.00 0.00 N ATOM 350 CA LYS A 23 -0.618 8.385 3.425 1.00 0.00 C ATOM 351 C LYS A 23 -0.309 7.890 4.840 1.00 0.00 C ATOM 352 O LYS A 23 0.854 7.714 5.200 1.00 0.00 O ATOM 353 CB LYS A 23 -1.439 7.397 2.595 1.00 0.00 C ATOM 354 CG LYS A 23 -1.933 8.047 1.300 1.00 0.00 C ATOM 355 CD LYS A 23 -3.450 7.909 1.162 1.00 0.00 C ATOM 356 CE LYS A 23 -4.177 8.904 2.069 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.140 10.262 1.482 1.00 0.00 N ATOM 0 H LYS A 23 1.046 7.935 2.233 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.239 9.275 3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.832 6.523 2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.291 7.046 3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.658 9.102 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.443 7.582 0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.741 8.077 0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.751 6.893 1.417 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.211 8.590 2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.711 8.914 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.776 10.888 2.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.170 10.633 1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.449 10.220 0.490 1.00 0.00 H new ATOM 371 N THR A 24 -1.371 7.680 5.604 1.00 0.00 N ATOM 372 CA THR A 24 -1.227 7.247 6.983 1.00 0.00 C ATOM 373 C THR A 24 -0.836 5.770 7.040 1.00 0.00 C ATOM 374 O THR A 24 -0.046 5.365 7.893 1.00 0.00 O ATOM 375 CB THR A 24 -2.534 7.558 7.716 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.545 7.312 6.742 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.684 9.046 8.040 1.00 0.00 C ATOM 0 H THR A 24 -2.335 7.802 5.294 1.00 0.00 H new ATOM 0 HA THR A 24 -0.421 7.784 7.483 1.00 0.00 H new ATOM 0 HB THR A 24 -2.579 6.979 8.638 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.393 6.438 6.326 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.628 9.212 8.560 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.858 9.365 8.676 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.673 9.623 7.115 1.00 0.00 H new ATOM 385 N ASN A 25 -1.406 5.004 6.122 1.00 0.00 N ATOM 386 CA ASN A 25 -1.214 3.563 6.124 1.00 0.00 C ATOM 387 C ASN A 25 -1.620 2.997 4.762 1.00 0.00 C ATOM 388 O ASN A 25 -2.238 3.690 3.956 1.00 0.00 O ATOM 389 CB ASN A 25 -2.082 2.894 7.192 1.00 0.00 C ATOM 390 CG ASN A 25 -1.556 1.498 7.530 1.00 0.00 C ATOM 391 OD1 ASN A 25 -2.054 0.488 7.061 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.523 1.497 8.369 1.00 0.00 N ATOM 0 H ASN A 25 -2.001 5.354 5.371 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.164 3.363 6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.096 3.509 8.092 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.110 2.823 6.838 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.100 0.614 8.656 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.154 2.379 8.725 1.00 0.00 H new ATOM 399 N GLY A 26 -1.255 1.742 4.547 1.00 0.00 N ATOM 400 CA GLY A 26 -1.695 1.027 3.360 1.00 0.00 C ATOM 401 C GLY A 26 -1.719 -0.482 3.605 1.00 0.00 C ATOM 402 O GLY A 26 -0.993 -0.987 4.461 1.00 0.00 O ATOM 0 H GLY A 26 -0.660 1.201 5.174 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.690 1.368 3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.029 1.253 2.527 1.00 0.00 H new ATOM 406 N ARG A 27 -2.562 -1.161 2.840 1.00 0.00 N ATOM 407 CA ARG A 27 -2.688 -2.603 2.963 1.00 0.00 C ATOM 408 C ARG A 27 -2.908 -3.236 1.588 1.00 0.00 C ATOM 409 O ARG A 27 -3.252 -2.544 0.631 1.00 0.00 O ATOM 410 CB ARG A 27 -3.855 -2.977 3.881 1.00 0.00 C ATOM 411 CG ARG A 27 -3.507 -2.707 5.346 1.00 0.00 C ATOM 412 CD ARG A 27 -4.392 -3.535 6.281 1.00 0.00 C ATOM 413 NE ARG A 27 -4.034 -4.967 6.180 1.00 0.00 N ATOM 414 CZ ARG A 27 -4.652 -5.945 6.856 1.00 0.00 C ATOM 415 NH1 ARG A 27 -5.657 -5.651 7.691 1.00 0.00 N ATOM 416 NH2 ARG A 27 -4.265 -7.218 6.696 1.00 0.00 N ATOM 0 H ARG A 27 -3.164 -0.739 2.133 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.762 -2.981 3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.740 -2.405 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.102 -4.030 3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.459 -2.947 5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.633 -1.647 5.564 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.270 -3.193 7.309 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.441 -3.395 6.021 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.269 -5.226 5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.952 -4.682 7.813 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.127 -6.396 8.205 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.500 -7.442 6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.735 -7.963 7.211 1.00 0.00 H new ATOM 430 N CYS A 28 -2.701 -4.543 1.532 1.00 0.00 N ATOM 431 CA CYS A 28 -2.735 -5.254 0.266 1.00 0.00 C ATOM 432 C CYS A 28 -4.165 -5.740 0.026 1.00 0.00 C ATOM 433 O CYS A 28 -4.614 -6.695 0.659 1.00 0.00 O ATOM 434 CB CYS A 28 -1.729 -6.406 0.236 1.00 0.00 C ATOM 435 SG CYS A 28 -1.349 -7.049 -1.434 1.00 0.00 S ATOM 0 H CYS A 28 -2.509 -5.129 2.344 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.441 -4.581 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.802 -6.072 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.115 -7.223 0.845 1.00 0.00 H new ATOM 440 N VAL A 29 -4.842 -5.061 -0.888 1.00 0.00 N ATOM 441 CA VAL A 29 -6.212 -5.414 -1.221 1.00 0.00 C ATOM 442 C VAL A 29 -6.226 -6.206 -2.530 1.00 0.00 C ATOM 443 O VAL A 29 -5.916 -5.664 -3.591 1.00 0.00 O ATOM 444 CB VAL A 29 -7.078 -4.154 -1.275 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.500 -4.485 -1.736 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.092 -3.439 0.078 1.00 0.00 C ATOM 0 H VAL A 29 -4.467 -4.268 -1.409 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.640 -6.054 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.638 -3.476 -2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.095 -3.572 -1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.466 -4.928 -2.731 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.953 -5.191 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.715 -2.547 0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.495 -4.107 0.839 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.076 -3.153 0.349 1.00 0.00 H new ATOM 456 N ASN A 30 -6.589 -7.475 -2.413 1.00 0.00 N ATOM 457 CA ASN A 30 -6.789 -8.307 -3.586 1.00 0.00 C ATOM 458 C ASN A 30 -5.497 -8.345 -4.406 1.00 0.00 C ATOM 459 O ASN A 30 -5.538 -8.375 -5.635 1.00 0.00 O ATOM 460 CB ASN A 30 -7.897 -7.745 -4.478 1.00 0.00 C ATOM 461 CG ASN A 30 -9.188 -7.537 -3.683 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.387 -8.093 -2.616 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.051 -6.705 -4.260 1.00 0.00 N ATOM 0 H ASN A 30 -6.750 -7.947 -1.523 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.069 -9.304 -3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.575 -6.798 -4.910 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.082 -8.427 -5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.942 -6.499 -3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.822 -6.273 -5.155 1.00 0.00 H new ATOM 470 N GLY A 31 -4.381 -8.342 -3.692 1.00 0.00 N ATOM 471 CA GLY A 31 -3.093 -8.586 -4.317 1.00 0.00 C ATOM 472 C GLY A 31 -2.508 -7.294 -4.893 1.00 0.00 C ATOM 473 O GLY A 31 -1.501 -7.325 -5.598 1.00 0.00 O ATOM 0 H GLY A 31 -4.342 -8.174 -2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.404 -9.007 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.204 -9.324 -5.111 1.00 0.00 H new ATOM 477 N PHE A 32 -3.165 -6.190 -4.569 1.00 0.00 N ATOM 478 CA PHE A 32 -2.706 -4.887 -5.021 1.00 0.00 C ATOM 479 C PHE A 32 -2.847 -3.842 -3.912 1.00 0.00 C ATOM 480 O PHE A 32 -3.796 -3.887 -3.130 1.00 0.00 O ATOM 481 CB PHE A 32 -3.592 -4.485 -6.201 1.00 0.00 C ATOM 482 CG PHE A 32 -3.383 -5.336 -7.455 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.242 -5.205 -8.184 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.337 -6.226 -7.840 1.00 0.00 C ATOM 485 CE1 PHE A 32 -2.049 -5.995 -9.348 1.00 0.00 C ATOM 486 CE2 PHE A 32 -4.144 -7.016 -9.003 1.00 0.00 C ATOM 487 CZ PHE A 32 -3.004 -6.884 -9.734 1.00 0.00 C ATOM 0 H PHE A 32 -4.011 -6.171 -3.999 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.654 -4.940 -5.302 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.637 -4.554 -5.898 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.400 -3.441 -6.447 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.483 -4.500 -7.878 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.242 -6.331 -7.260 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.144 -5.890 -9.927 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.902 -7.722 -9.308 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.857 -7.484 -10.620 1.00 0.00 H new ATOM 497 N CYS A 33 -1.891 -2.927 -3.880 1.00 0.00 N ATOM 498 CA CYS A 33 -1.748 -2.032 -2.744 1.00 0.00 C ATOM 499 C CYS A 33 -2.894 -1.020 -2.785 1.00 0.00 C ATOM 500 O CYS A 33 -3.243 -0.513 -3.850 1.00 0.00 O ATOM 501 CB CYS A 33 -0.381 -1.346 -2.732 1.00 0.00 C ATOM 502 SG CYS A 33 1.039 -2.469 -2.467 1.00 0.00 S ATOM 0 H CYS A 33 -1.207 -2.785 -4.623 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.801 -2.604 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.243 -0.826 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.378 -0.588 -1.949 1.00 0.00 H new ATOM 507 N ASP A 34 -3.449 -0.754 -1.611 1.00 0.00 N ATOM 508 CA ASP A 34 -4.399 0.336 -1.461 1.00 0.00 C ATOM 509 C ASP A 34 -3.981 1.211 -0.278 1.00 0.00 C ATOM 510 O ASP A 34 -3.748 0.707 0.820 1.00 0.00 O ATOM 511 CB ASP A 34 -5.807 -0.194 -1.182 1.00 0.00 C ATOM 512 CG ASP A 34 -6.893 0.878 -1.086 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.703 1.052 -2.009 1.00 0.00 O ATOM 514 OD2 ASP A 34 -6.890 1.560 0.010 1.00 0.00 O ATOM 0 H ASP A 34 -3.259 -1.275 -0.755 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.406 0.907 -2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.078 -0.895 -1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.789 -0.756 -0.248 1.00 0.00 H new ATOM 520 N CYS A 35 -3.898 2.507 -0.541 1.00 0.00 N ATOM 521 CA CYS A 35 -3.436 3.447 0.465 1.00 0.00 C ATOM 522 C CYS A 35 -4.657 4.154 1.058 1.00 0.00 C ATOM 523 O CYS A 35 -5.644 4.383 0.362 1.00 0.00 O ATOM 524 CB CYS A 35 -2.425 4.440 -0.111 1.00 0.00 C ATOM 525 SG CYS A 35 -1.048 3.679 -1.045 1.00 0.00 S ATOM 0 H CYS A 35 -4.143 2.928 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.909 2.910 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.951 5.133 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.009 5.029 0.707 1.00 0.00 H new ATOM 530 N PHE A 36 -4.548 4.480 2.337 1.00 0.00 N ATOM 531 CA PHE A 36 -5.592 5.236 3.008 1.00 0.00 C ATOM 532 C PHE A 36 -5.055 5.913 4.270 1.00 0.00 C ATOM 533 O PHE A 36 -4.018 5.515 4.799 1.00 0.00 O ATOM 534 CB PHE A 36 -6.682 4.238 3.404 1.00 0.00 C ATOM 535 CG PHE A 36 -6.189 3.103 4.303 1.00 0.00 C ATOM 536 CD1 PHE A 36 -6.190 3.257 5.655 1.00 0.00 C ATOM 537 CD2 PHE A 36 -5.751 1.939 3.752 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.732 2.203 6.490 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.294 0.886 4.587 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.294 1.040 5.938 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.765 6.898 4.705 1.00 0.00 O ATOM 0 H PHE A 36 -3.753 4.235 2.927 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.972 6.013 2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.481 4.773 3.917 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.114 3.810 2.500 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.539 4.180 6.093 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.751 1.816 2.679 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.732 2.325 7.563 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.946 -0.038 4.149 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.946 0.238 6.573 1.00 0.00 H new TER 551 PHE A 36