USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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 15 CYS SG : rot -120:sc= -0.939! USER MOD Set 1.2: A 34 SER OG : rot -168:sc= 1.32 USER MOD Single : A 0 SER OG : rot 53:sc= 0.0866 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -1.22 K(o=-1.2,f=0.083) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 74:sc= 0.254 USER MOD Single : A 14 HIS : no HD1:sc= 0.94 K(o=0.94,f=-5.6!) USER MOD Single : A 17 SER OG : rot 12:sc= 0.858 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -21.279 2.602 -5.202 1.00 0.00 N ATOM 2 CA GLY A -1 -20.290 1.965 -6.106 1.00 0.00 C ATOM 3 C GLY A -1 -20.319 0.458 -5.994 1.00 0.00 C ATOM 4 O GLY A -1 -21.385 -0.149 -6.056 1.00 0.00 O ATOM 0 H1 GLY A -1 -21.230 3.636 -5.307 1.00 0.00 H new ATOM 0 H2 GLY A -1 -22.235 2.274 -5.447 1.00 0.00 H new ATOM 0 H3 GLY A -1 -21.066 2.343 -4.217 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -20.497 2.257 -7.135 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -19.291 2.329 -5.866 1.00 0.00 H new ATOM 10 N SER A 0 -19.155 -0.147 -5.815 1.00 0.00 N ATOM 11 CA SER A 0 -19.069 -1.589 -5.676 1.00 0.00 C ATOM 12 C SER A 0 -18.116 -1.972 -4.544 1.00 0.00 C ATOM 13 O SER A 0 -16.949 -2.286 -4.779 1.00 0.00 O ATOM 14 CB SER A 0 -18.634 -2.222 -7.002 1.00 0.00 C ATOM 15 OG SER A 0 -17.503 -1.557 -7.550 1.00 0.00 O ATOM 0 H SER A 0 -18.260 0.339 -5.763 1.00 0.00 H new ATOM 0 HA SER A 0 -20.056 -1.973 -5.419 1.00 0.00 H new ATOM 0 HB2 SER A 0 -18.398 -3.274 -6.844 1.00 0.00 H new ATOM 0 HB3 SER A 0 -19.460 -2.184 -7.713 1.00 0.00 H new ATOM 0 HG SER A 0 -16.793 -1.509 -6.876 1.00 0.00 H new ATOM 21 N MET A 1 -18.628 -1.912 -3.315 1.00 0.00 N ATOM 22 CA MET A 1 -17.885 -2.328 -2.122 1.00 0.00 C ATOM 23 C MET A 1 -16.617 -1.500 -1.924 1.00 0.00 C ATOM 24 O MET A 1 -15.569 -2.033 -1.556 1.00 0.00 O ATOM 25 CB MET A 1 -17.531 -3.819 -2.200 1.00 0.00 C ATOM 26 CG MET A 1 -18.745 -4.732 -2.271 1.00 0.00 C ATOM 27 SD MET A 1 -18.304 -6.466 -2.495 1.00 0.00 S ATOM 28 CE MET A 1 -19.931 -7.216 -2.541 1.00 0.00 C ATOM 0 H MET A 1 -19.570 -1.574 -3.117 1.00 0.00 H new ATOM 0 HA MET A 1 -18.533 -2.158 -1.262 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.907 -3.990 -3.077 1.00 0.00 H new ATOM 0 HB3 MET A 1 -16.935 -4.088 -1.328 1.00 0.00 H new ATOM 0 HG2 MET A 1 -19.328 -4.625 -1.356 1.00 0.00 H new ATOM 0 HG3 MET A 1 -19.384 -4.415 -3.095 1.00 0.00 H new ATOM 0 HE1 MET A 1 -19.831 -8.293 -2.675 1.00 0.00 H new ATOM 0 HE2 MET A 1 -20.452 -7.014 -1.605 1.00 0.00 H new ATOM 0 HE3 MET A 1 -20.501 -6.798 -3.371 1.00 0.00 H new ATOM 38 N ALA A 2 -16.719 -0.197 -2.151 1.00 0.00 N ATOM 39 CA ALA A 2 -15.582 0.694 -1.987 1.00 0.00 C ATOM 40 C ALA A 2 -15.661 1.369 -0.634 1.00 0.00 C ATOM 41 O ALA A 2 -14.643 1.674 -0.010 1.00 0.00 O ATOM 42 CB ALA A 2 -15.545 1.728 -3.100 1.00 0.00 C ATOM 0 H ALA A 2 -17.578 0.265 -2.449 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.663 0.111 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.687 2.385 -2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.461 1.224 -4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.461 2.319 -3.079 1.00 0.00 H new ATOM 48 N GLU A 3 -16.884 1.590 -0.183 1.00 0.00 N ATOM 49 CA GLU A 3 -17.116 2.147 1.130 1.00 0.00 C ATOM 50 C GLU A 3 -17.420 1.039 2.131 1.00 0.00 C ATOM 51 O GLU A 3 -17.079 1.141 3.309 1.00 0.00 O ATOM 52 CB GLU A 3 -18.244 3.193 1.107 1.00 0.00 C ATOM 53 CG GLU A 3 -19.301 2.978 0.031 1.00 0.00 C ATOM 54 CD GLU A 3 -19.969 1.624 0.105 1.00 0.00 C ATOM 55 OE1 GLU A 3 -20.880 1.444 0.936 1.00 0.00 O ATOM 56 OE2 GLU A 3 -19.563 0.725 -0.662 1.00 0.00 O ATOM 0 H GLU A 3 -17.732 1.390 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.206 2.657 1.444 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.734 3.198 2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.801 4.179 0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.061 3.755 0.119 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.839 3.093 -0.949 1.00 0.00 H new ATOM 63 N ALA A 4 -18.062 -0.019 1.650 1.00 0.00 N ATOM 64 CA ALA A 4 -18.362 -1.177 2.473 1.00 0.00 C ATOM 65 C ALA A 4 -17.080 -1.918 2.815 1.00 0.00 C ATOM 66 O ALA A 4 -16.453 -2.517 1.937 1.00 0.00 O ATOM 67 CB ALA A 4 -19.343 -2.097 1.760 1.00 0.00 C ATOM 0 H ALA A 4 -18.386 -0.095 0.686 1.00 0.00 H new ATOM 0 HA ALA A 4 -18.826 -0.840 3.400 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -19.557 -2.960 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -20.268 -1.557 1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -18.908 -2.434 0.819 1.00 0.00 H new ATOM 73 N SER A 5 -16.697 -1.856 4.087 1.00 0.00 N ATOM 74 CA SER A 5 -15.443 -2.433 4.557 1.00 0.00 C ATOM 75 C SER A 5 -14.254 -1.754 3.878 1.00 0.00 C ATOM 76 O SER A 5 -13.739 -2.239 2.865 1.00 0.00 O ATOM 77 CB SER A 5 -15.419 -3.944 4.312 1.00 0.00 C ATOM 78 OG SER A 5 -16.534 -4.573 4.926 1.00 0.00 O ATOM 0 H SER A 5 -17.246 -1.405 4.819 1.00 0.00 H new ATOM 0 HA SER A 5 -15.366 -2.263 5.631 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.428 -4.143 3.240 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.495 -4.366 4.707 1.00 0.00 H new ATOM 0 HG SER A 5 -16.500 -5.538 4.756 1.00 0.00 H new ATOM 84 N PRO A 6 -13.823 -0.600 4.421 1.00 0.00 N ATOM 85 CA PRO A 6 -12.687 0.155 3.888 1.00 0.00 C ATOM 86 C PRO A 6 -11.452 -0.718 3.734 1.00 0.00 C ATOM 87 O PRO A 6 -11.167 -1.569 4.578 1.00 0.00 O ATOM 88 CB PRO A 6 -12.451 1.240 4.939 1.00 0.00 C ATOM 89 CG PRO A 6 -13.774 1.418 5.592 1.00 0.00 C ATOM 90 CD PRO A 6 -14.412 0.057 5.602 1.00 0.00 C ATOM 0 HA PRO A 6 -12.887 0.553 2.893 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.691 0.937 5.659 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.106 2.167 4.482 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.661 1.804 6.605 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.387 2.133 5.044 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.187 -0.487 6.519 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.498 0.121 5.528 1.00 0.00 H new ATOM 98 N HIS A 7 -10.723 -0.506 2.656 1.00 0.00 N ATOM 99 CA HIS A 7 -9.577 -1.339 2.338 1.00 0.00 C ATOM 100 C HIS A 7 -8.443 -0.497 1.779 1.00 0.00 C ATOM 101 O HIS A 7 -8.659 0.355 0.919 1.00 0.00 O ATOM 102 CB HIS A 7 -9.970 -2.447 1.349 1.00 0.00 C ATOM 103 CG HIS A 7 -10.778 -1.977 0.172 1.00 0.00 C ATOM 104 ND1 HIS A 7 -12.151 -2.099 0.112 1.00 0.00 N ATOM 105 CD2 HIS A 7 -10.405 -1.395 -0.995 1.00 0.00 C ATOM 106 CE1 HIS A 7 -12.584 -1.614 -1.036 1.00 0.00 C ATOM 107 NE2 HIS A 7 -11.548 -1.181 -1.723 1.00 0.00 N ATOM 0 H HIS A 7 -10.904 0.238 1.983 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.231 -1.811 3.258 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.063 -2.927 0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -10.539 -3.208 1.883 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -12.740 -2.501 0.841 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.398 -1.147 -1.295 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -13.614 -1.578 -1.358 1.00 0.00 H new ATOM 116 N PRO A 8 -7.220 -0.723 2.269 1.00 0.00 N ATOM 117 CA PRO A 8 -6.056 0.033 1.847 1.00 0.00 C ATOM 118 C PRO A 8 -5.443 -0.525 0.568 1.00 0.00 C ATOM 119 O PRO A 8 -5.702 -1.669 0.188 1.00 0.00 O ATOM 120 CB PRO A 8 -5.100 -0.128 3.026 1.00 0.00 C ATOM 121 CG PRO A 8 -5.444 -1.443 3.640 1.00 0.00 C ATOM 122 CD PRO A 8 -6.872 -1.750 3.269 1.00 0.00 C ATOM 0 HA PRO A 8 -6.292 1.071 1.613 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.062 -0.109 2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.221 0.684 3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.776 -2.224 3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.328 -1.404 4.723 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.968 -2.755 2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.528 -1.697 4.138 1.00 0.00 H new ATOM 130 N GLY A 9 -4.639 0.287 -0.094 1.00 0.00 N ATOM 131 CA GLY A 9 -4.002 -0.139 -1.322 1.00 0.00 C ATOM 132 C GLY A 9 -2.984 0.871 -1.781 1.00 0.00 C ATOM 133 O GLY A 9 -1.951 0.523 -2.351 1.00 0.00 O ATOM 0 H GLY A 9 -4.414 1.238 0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.519 -1.104 -1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.756 -0.279 -2.097 1.00 0.00 H new ATOM 137 N ARG A 10 -3.288 2.131 -1.529 1.00 0.00 N ATOM 138 CA ARG A 10 -2.367 3.209 -1.806 1.00 0.00 C ATOM 139 C ARG A 10 -1.388 3.367 -0.650 1.00 0.00 C ATOM 140 O ARG A 10 -1.751 3.798 0.447 1.00 0.00 O ATOM 141 CB ARG A 10 -3.133 4.508 -2.047 1.00 0.00 C ATOM 142 CG ARG A 10 -4.122 4.842 -0.944 1.00 0.00 C ATOM 143 CD ARG A 10 -4.624 6.266 -1.058 1.00 0.00 C ATOM 144 NE ARG A 10 -5.955 6.333 -1.662 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.472 7.431 -2.214 1.00 0.00 C ATOM 146 NH1 ARG A 10 -5.772 8.557 -2.250 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.694 7.401 -2.728 1.00 0.00 N ATOM 0 H ARG A 10 -4.177 2.431 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.802 2.972 -2.708 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.421 5.327 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.668 4.435 -2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.966 4.153 -0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.647 4.700 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.652 6.720 -0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.925 6.850 -1.657 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.523 5.486 -1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.832 8.586 -1.854 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.173 9.394 -2.674 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.238 6.538 -2.701 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.090 8.241 -3.150 1.00 0.00 H new ATOM 161 N TYR A 11 -0.157 2.975 -0.888 1.00 0.00 N ATOM 162 CA TYR A 11 0.885 3.097 0.109 1.00 0.00 C ATOM 163 C TYR A 11 2.001 3.976 -0.399 1.00 0.00 C ATOM 164 O TYR A 11 2.122 4.206 -1.594 1.00 0.00 O ATOM 165 CB TYR A 11 1.453 1.734 0.476 1.00 0.00 C ATOM 166 CG TYR A 11 0.677 1.006 1.545 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.587 0.488 1.301 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.228 0.826 2.802 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.277 -0.191 2.287 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.552 0.149 3.791 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.702 -0.359 3.532 1.00 0.00 C ATOM 172 OH TYR A 11 -1.383 -1.038 4.517 1.00 0.00 O ATOM 0 H TYR A 11 0.150 2.566 -1.770 1.00 0.00 H new ATOM 0 HA TYR A 11 0.440 3.547 0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.485 1.114 -0.420 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.482 1.861 0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.037 0.617 0.328 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.209 1.225 3.011 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.261 -0.588 2.085 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.002 0.017 4.764 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.369 -1.998 4.322 1.00 0.00 H new ATOM 182 N PHE A 12 2.811 4.466 0.511 1.00 0.00 N ATOM 183 CA PHE A 12 3.970 5.236 0.138 1.00 0.00 C ATOM 184 C PHE A 12 5.216 4.625 0.751 1.00 0.00 C ATOM 185 O PHE A 12 5.403 4.655 1.965 1.00 0.00 O ATOM 186 CB PHE A 12 3.810 6.684 0.580 1.00 0.00 C ATOM 187 CG PHE A 12 4.744 7.609 -0.124 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.373 8.176 -1.326 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.991 7.898 0.400 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.227 9.023 -1.998 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.855 8.746 -0.268 1.00 0.00 C ATOM 192 CZ PHE A 12 6.470 9.309 -1.470 1.00 0.00 C ATOM 0 H PHE A 12 2.686 4.344 1.516 1.00 0.00 H new ATOM 0 HA PHE A 12 4.071 5.220 -0.947 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.784 7.003 0.398 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.980 6.752 1.655 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.403 7.953 -1.745 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.292 7.458 1.339 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.924 9.463 -2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.827 8.968 0.148 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.141 9.972 -1.996 1.00 0.00 H new ATOM 202 N CYS A 13 6.057 4.057 -0.090 1.00 0.00 N ATOM 203 CA CYS A 13 7.266 3.413 0.377 1.00 0.00 C ATOM 204 C CYS A 13 8.307 4.450 0.767 1.00 0.00 C ATOM 205 O CYS A 13 8.550 5.399 0.033 1.00 0.00 O ATOM 206 CB CYS A 13 7.830 2.479 -0.695 1.00 0.00 C ATOM 207 SG CYS A 13 9.438 1.778 -0.264 1.00 0.00 S ATOM 0 H CYS A 13 5.924 4.029 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 13 7.016 2.820 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.123 1.668 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.921 3.027 -1.633 1.00 0.00 H new ATOM 212 N HIS A 14 8.916 4.259 1.927 1.00 0.00 N ATOM 213 CA HIS A 14 9.962 5.155 2.403 1.00 0.00 C ATOM 214 C HIS A 14 11.318 4.748 1.847 1.00 0.00 C ATOM 215 O HIS A 14 12.269 5.524 1.864 1.00 0.00 O ATOM 216 CB HIS A 14 9.998 5.171 3.931 1.00 0.00 C ATOM 217 CG HIS A 14 9.121 6.226 4.522 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.515 7.037 5.562 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.864 6.610 4.205 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.542 7.875 5.857 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.530 7.637 5.047 1.00 0.00 N ATOM 0 H HIS A 14 8.703 3.488 2.560 1.00 0.00 H new ATOM 0 HA HIS A 14 9.735 6.160 2.048 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.689 4.196 4.307 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.024 5.330 4.264 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.240 6.186 3.432 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.569 8.628 6.630 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.641 8.137 5.047 1.00 0.00 H new ATOM 230 N CYS A 15 11.389 3.528 1.343 1.00 0.00 N ATOM 231 CA CYS A 15 12.615 3.008 0.761 1.00 0.00 C ATOM 232 C CYS A 15 12.728 3.404 -0.712 1.00 0.00 C ATOM 233 O CYS A 15 13.825 3.534 -1.247 1.00 0.00 O ATOM 234 CB CYS A 15 12.644 1.487 0.917 1.00 0.00 C ATOM 235 SG CYS A 15 12.620 0.938 2.636 1.00 0.00 S ATOM 0 H CYS A 15 10.606 2.875 1.325 1.00 0.00 H new ATOM 0 HA CYS A 15 13.469 3.438 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.787 1.060 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.539 1.097 0.432 1.00 0.00 H new ATOM 0 HG CYS A 15 13.690 0.243 2.885 1.00 0.00 H new ATOM 241 N CYS A 16 11.586 3.584 -1.362 1.00 0.00 N ATOM 242 CA CYS A 16 11.561 4.004 -2.763 1.00 0.00 C ATOM 243 C CYS A 16 11.103 5.454 -2.893 1.00 0.00 C ATOM 244 O CYS A 16 11.260 6.080 -3.938 1.00 0.00 O ATOM 245 CB CYS A 16 10.622 3.119 -3.583 1.00 0.00 C ATOM 246 SG CYS A 16 11.071 1.370 -3.638 1.00 0.00 S ATOM 0 H CYS A 16 10.665 3.447 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 16 12.578 3.909 -3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.615 3.207 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.586 3.501 -4.603 1.00 0.00 H new ATOM 251 N SER A 17 10.535 5.959 -1.801 1.00 0.00 N ATOM 252 CA SER A 17 9.921 7.290 -1.732 1.00 0.00 C ATOM 253 C SER A 17 8.905 7.504 -2.854 1.00 0.00 C ATOM 254 O SER A 17 8.842 8.574 -3.462 1.00 0.00 O ATOM 255 CB SER A 17 10.979 8.404 -1.715 1.00 0.00 C ATOM 256 OG SER A 17 11.802 8.386 -2.873 1.00 0.00 O ATOM 0 H SER A 17 10.486 5.448 -0.920 1.00 0.00 H new ATOM 0 HA SER A 17 9.379 7.341 -0.788 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.483 9.372 -1.640 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.603 8.296 -0.828 1.00 0.00 H new ATOM 0 HG SER A 17 11.413 7.784 -3.541 1.00 0.00 H new ATOM 262 N VAL A 18 8.094 6.480 -3.102 1.00 0.00 N ATOM 263 CA VAL A 18 7.068 6.535 -4.136 1.00 0.00 C ATOM 264 C VAL A 18 5.791 5.873 -3.647 1.00 0.00 C ATOM 265 O VAL A 18 5.799 5.141 -2.653 1.00 0.00 O ATOM 266 CB VAL A 18 7.507 5.828 -5.436 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.745 6.476 -6.024 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.749 4.354 -5.184 1.00 0.00 C ATOM 0 H VAL A 18 8.129 5.595 -2.596 1.00 0.00 H new ATOM 0 HA VAL A 18 6.901 7.591 -4.350 1.00 0.00 H new ATOM 0 HB VAL A 18 6.699 5.930 -6.161 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.029 5.955 -6.939 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.535 7.521 -6.252 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.562 6.418 -5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.058 3.872 -6.112 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.533 4.237 -4.436 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.831 3.891 -4.823 1.00 0.00 H new ATOM 278 N GLU A 19 4.707 6.124 -4.359 1.00 0.00 N ATOM 279 CA GLU A 19 3.417 5.546 -4.020 1.00 0.00 C ATOM 280 C GLU A 19 3.276 4.180 -4.687 1.00 0.00 C ATOM 281 O GLU A 19 3.485 4.040 -5.894 1.00 0.00 O ATOM 282 CB GLU A 19 2.290 6.496 -4.438 1.00 0.00 C ATOM 283 CG GLU A 19 0.917 6.101 -3.920 1.00 0.00 C ATOM 284 CD GLU A 19 0.073 5.402 -4.964 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.557 6.101 -5.787 1.00 0.00 O ATOM 286 OE2 GLU A 19 0.034 4.157 -4.974 1.00 0.00 O ATOM 0 H GLU A 19 4.694 6.728 -5.181 1.00 0.00 H new ATOM 0 HA GLU A 19 3.349 5.405 -2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.525 7.499 -4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.255 6.544 -5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.034 5.446 -3.057 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.394 6.993 -3.575 1.00 0.00 H new ATOM 293 N ILE A 20 2.929 3.182 -3.891 1.00 0.00 N ATOM 294 CA ILE A 20 2.919 1.796 -4.335 1.00 0.00 C ATOM 295 C ILE A 20 1.637 1.089 -3.929 1.00 0.00 C ATOM 296 O ILE A 20 0.857 1.586 -3.114 1.00 0.00 O ATOM 297 CB ILE A 20 4.095 0.999 -3.723 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.074 1.132 -2.200 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.429 1.464 -4.288 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.207 -0.183 -1.470 1.00 0.00 C ATOM 0 H ILE A 20 2.646 3.309 -2.919 1.00 0.00 H new ATOM 0 HA ILE A 20 3.005 1.828 -5.421 1.00 0.00 H new ATOM 0 HB ILE A 20 3.976 -0.052 -3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.885 1.792 -1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.142 1.611 -1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.236 0.885 -3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.437 1.320 -5.368 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.571 2.521 -4.062 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.184 -0.006 -0.395 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.382 -0.839 -1.748 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.152 -0.655 -1.740 1.00 0.00 H new ATOM 312 N VAL A 21 1.437 -0.076 -4.517 1.00 0.00 N ATOM 313 CA VAL A 21 0.397 -0.994 -4.099 1.00 0.00 C ATOM 314 C VAL A 21 1.062 -2.276 -3.581 1.00 0.00 C ATOM 315 O VAL A 21 1.599 -3.077 -4.352 1.00 0.00 O ATOM 316 CB VAL A 21 -0.589 -1.293 -5.254 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.161 -1.628 -6.534 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.548 -2.411 -4.873 1.00 0.00 C ATOM 0 H VAL A 21 1.995 -0.412 -5.302 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.192 -0.542 -3.301 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.178 -0.395 -5.437 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.553 -1.834 -7.331 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.789 -0.784 -6.819 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.786 -2.506 -6.370 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.231 -2.603 -5.701 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.982 -3.316 -4.652 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.119 -2.116 -3.993 1.00 0.00 H new ATOM 328 N PRO A 22 1.070 -2.453 -2.253 1.00 0.00 N ATOM 329 CA PRO A 22 1.837 -3.511 -1.583 1.00 0.00 C ATOM 330 C PRO A 22 1.399 -4.915 -1.951 1.00 0.00 C ATOM 331 O PRO A 22 0.250 -5.149 -2.328 1.00 0.00 O ATOM 332 CB PRO A 22 1.562 -3.274 -0.094 1.00 0.00 C ATOM 333 CG PRO A 22 1.070 -1.880 -0.012 1.00 0.00 C ATOM 334 CD PRO A 22 0.326 -1.637 -1.288 1.00 0.00 C ATOM 0 HA PRO A 22 2.887 -3.457 -1.872 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.821 -3.977 0.287 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.465 -3.409 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.420 -1.745 0.852 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.897 -1.179 0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.717 -1.946 -1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.327 -0.582 -1.563 1.00 0.00 H new ATOM 342 N ARG A 23 2.333 -5.845 -1.835 1.00 0.00 N ATOM 343 CA ARG A 23 2.019 -7.252 -1.951 1.00 0.00 C ATOM 344 C ARG A 23 1.344 -7.684 -0.664 1.00 0.00 C ATOM 345 O ARG A 23 2.009 -7.932 0.338 1.00 0.00 O ATOM 346 CB ARG A 23 3.294 -8.060 -2.201 1.00 0.00 C ATOM 347 CG ARG A 23 3.971 -7.715 -3.518 1.00 0.00 C ATOM 348 CD ARG A 23 5.211 -8.553 -3.752 1.00 0.00 C ATOM 349 NE ARG A 23 5.922 -8.144 -4.963 1.00 0.00 N ATOM 350 CZ ARG A 23 7.158 -8.532 -5.266 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.795 -9.387 -4.478 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.752 -8.075 -6.363 1.00 0.00 N ATOM 0 H ARG A 23 3.318 -5.645 -1.660 1.00 0.00 H new ATOM 0 HA ARG A 23 1.352 -7.428 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.993 -7.886 -1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.051 -9.123 -2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.269 -7.868 -4.338 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.240 -6.659 -3.522 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.876 -8.466 -2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.930 -9.603 -3.832 1.00 0.00 H new ATOM 0 HE ARG A 23 5.441 -7.524 -5.615 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.337 -9.747 -3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.743 -9.685 -4.709 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.260 -7.425 -6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.700 -8.375 -6.592 1.00 0.00 H new ATOM 366 N LEU A 24 0.023 -7.771 -0.709 1.00 0.00 N ATOM 367 CA LEU A 24 -0.807 -7.848 0.489 1.00 0.00 C ATOM 368 C LEU A 24 -0.422 -8.973 1.461 1.00 0.00 C ATOM 369 O LEU A 24 -0.341 -8.721 2.662 1.00 0.00 O ATOM 370 CB LEU A 24 -2.271 -7.946 0.089 1.00 0.00 C ATOM 371 CG LEU A 24 -3.130 -6.766 0.539 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.302 -6.776 2.049 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.512 -5.450 0.083 1.00 0.00 C ATOM 0 H LEU A 24 -0.508 -7.790 -1.580 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.630 -6.928 1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.333 -8.032 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.688 -8.863 0.506 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.113 -6.863 0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.917 -5.928 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.788 -7.703 2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.325 -6.704 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.138 -4.621 0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.516 -5.347 0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.439 -5.440 -1.005 1.00 0.00 H new ATOM 385 N PRO A 25 -0.178 -10.217 0.989 1.00 0.00 N ATOM 386 CA PRO A 25 0.205 -11.331 1.873 1.00 0.00 C ATOM 387 C PRO A 25 1.429 -11.017 2.737 1.00 0.00 C ATOM 388 O PRO A 25 1.587 -11.565 3.829 1.00 0.00 O ATOM 389 CB PRO A 25 0.522 -12.461 0.893 1.00 0.00 C ATOM 390 CG PRO A 25 -0.304 -12.154 -0.296 1.00 0.00 C ATOM 391 CD PRO A 25 -0.280 -10.663 -0.415 1.00 0.00 C ATOM 0 HA PRO A 25 -0.584 -11.566 2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.583 -12.487 0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.269 -13.435 1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.102 -12.627 -1.190 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.322 -12.523 -0.174 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.567 -10.320 -1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.182 -10.282 -0.895 1.00 0.00 H new ATOM 399 N ASP A 26 2.287 -10.129 2.248 1.00 0.00 N ATOM 400 CA ASP A 26 3.503 -9.766 2.968 1.00 0.00 C ATOM 401 C ASP A 26 3.451 -8.326 3.466 1.00 0.00 C ATOM 402 O ASP A 26 4.221 -7.932 4.345 1.00 0.00 O ATOM 403 CB ASP A 26 4.733 -9.949 2.076 1.00 0.00 C ATOM 404 CG ASP A 26 5.056 -11.402 1.811 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.672 -12.047 2.686 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.707 -11.905 0.723 1.00 0.00 O ATOM 0 H ASP A 26 2.164 -9.647 1.357 1.00 0.00 H new ATOM 0 HA ASP A 26 3.576 -10.429 3.830 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.566 -9.440 1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.592 -9.471 2.547 1.00 0.00 H new ATOM 411 N TYR A 27 2.528 -7.556 2.890 1.00 0.00 N ATOM 412 CA TYR A 27 2.398 -6.126 3.164 1.00 0.00 C ATOM 413 C TYR A 27 3.702 -5.386 2.884 1.00 0.00 C ATOM 414 O TYR A 27 4.050 -4.442 3.591 1.00 0.00 O ATOM 415 CB TYR A 27 1.952 -5.869 4.608 1.00 0.00 C ATOM 416 CG TYR A 27 0.469 -5.604 4.765 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.197 -4.731 3.910 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.258 -6.205 5.784 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.544 -4.468 4.069 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.607 -5.949 5.946 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.245 -5.080 5.087 1.00 0.00 C ATOM 422 OH TYR A 27 -3.587 -4.815 5.251 1.00 0.00 O ATOM 0 H TYR A 27 1.847 -7.909 2.218 1.00 0.00 H new ATOM 0 HA TYR A 27 1.630 -5.743 2.492 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.222 -6.731 5.218 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.505 -5.016 5.000 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.347 -4.252 3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.239 -6.884 6.461 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.046 -3.786 3.399 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.158 -6.428 6.742 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.931 -5.327 6.012 1.00 0.00 H new ATOM 432 N ILE A 28 4.422 -5.806 1.851 1.00 0.00 N ATOM 433 CA ILE A 28 5.689 -5.177 1.521 1.00 0.00 C ATOM 434 C ILE A 28 5.590 -4.359 0.247 1.00 0.00 C ATOM 435 O ILE A 28 4.520 -4.192 -0.330 1.00 0.00 O ATOM 436 CB ILE A 28 6.827 -6.201 1.340 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.416 -7.282 0.336 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.221 -6.813 2.674 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.523 -8.255 -0.001 1.00 0.00 C ATOM 0 H ILE A 28 4.152 -6.572 1.234 1.00 0.00 H new ATOM 0 HA ILE A 28 5.920 -4.530 2.367 1.00 0.00 H new ATOM 0 HB ILE A 28 7.700 -5.682 0.943 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.568 -7.836 0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.075 -6.802 -0.581 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.026 -7.532 2.521 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.560 -6.027 3.349 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.360 -7.319 3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.156 -8.990 -0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.364 -7.714 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.849 -8.764 0.906 1.00 0.00 H new ATOM 451 N CYS A 29 6.736 -3.889 -0.195 1.00 0.00 N ATOM 452 CA CYS A 29 6.842 -3.083 -1.389 1.00 0.00 C ATOM 453 C CYS A 29 7.015 -3.993 -2.594 1.00 0.00 C ATOM 454 O CYS A 29 7.714 -4.999 -2.509 1.00 0.00 O ATOM 455 CB CYS A 29 8.063 -2.186 -1.242 1.00 0.00 C ATOM 456 SG CYS A 29 8.306 -0.952 -2.533 1.00 0.00 S ATOM 0 H CYS A 29 7.628 -4.058 0.270 1.00 0.00 H new ATOM 0 HA CYS A 29 5.945 -2.479 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.996 -1.670 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.950 -2.819 -1.202 1.00 0.00 H new ATOM 461 N PRO A 30 6.405 -3.649 -3.732 1.00 0.00 N ATOM 462 CA PRO A 30 6.532 -4.439 -4.947 1.00 0.00 C ATOM 463 C PRO A 30 7.815 -4.082 -5.678 1.00 0.00 C ATOM 464 O PRO A 30 8.185 -4.702 -6.670 1.00 0.00 O ATOM 465 CB PRO A 30 5.307 -4.016 -5.750 1.00 0.00 C ATOM 466 CG PRO A 30 5.064 -2.599 -5.356 1.00 0.00 C ATOM 467 CD PRO A 30 5.567 -2.450 -3.942 1.00 0.00 C ATOM 0 HA PRO A 30 6.579 -5.514 -4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.487 -4.103 -6.821 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.446 -4.644 -5.519 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.586 -1.916 -6.026 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.003 -2.357 -5.417 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.144 -1.533 -3.818 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.744 -2.408 -3.228 1.00 0.00 H new ATOM 475 N ARG A 31 8.487 -3.063 -5.163 1.00 0.00 N ATOM 476 CA ARG A 31 9.690 -2.556 -5.774 1.00 0.00 C ATOM 477 C ARG A 31 10.930 -3.020 -5.009 1.00 0.00 C ATOM 478 O ARG A 31 11.851 -3.588 -5.596 1.00 0.00 O ATOM 479 CB ARG A 31 9.623 -1.030 -5.826 1.00 0.00 C ATOM 480 CG ARG A 31 8.229 -0.500 -6.122 1.00 0.00 C ATOM 481 CD ARG A 31 8.266 0.904 -6.689 1.00 0.00 C ATOM 482 NE ARG A 31 6.973 1.315 -7.238 1.00 0.00 N ATOM 483 CZ ARG A 31 6.806 2.384 -8.016 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.844 3.150 -8.328 1.00 0.00 N ATOM 485 NH2 ARG A 31 5.602 2.685 -8.485 1.00 0.00 N ATOM 0 H ARG A 31 8.209 -2.572 -4.314 1.00 0.00 H new ATOM 0 HA ARG A 31 9.767 -2.947 -6.788 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.963 -0.625 -4.873 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.312 -0.669 -6.590 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.731 -1.164 -6.829 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.637 -0.506 -5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.564 1.602 -5.907 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.024 0.958 -7.470 1.00 0.00 H new ATOM 0 HE ARG A 31 6.153 0.751 -7.012 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.772 2.921 -7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.714 3.968 -8.924 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.802 2.098 -8.250 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.477 3.504 -9.080 1.00 0.00 H new ATOM 499 N CYS A 32 10.945 -2.814 -3.689 1.00 0.00 N ATOM 500 CA CYS A 32 12.143 -3.121 -2.911 1.00 0.00 C ATOM 501 C CYS A 32 11.909 -4.236 -1.888 1.00 0.00 C ATOM 502 O CYS A 32 12.854 -4.731 -1.276 1.00 0.00 O ATOM 503 CB CYS A 32 12.678 -1.865 -2.215 1.00 0.00 C ATOM 504 SG CYS A 32 11.592 -1.196 -0.934 1.00 0.00 S ATOM 0 H CYS A 32 10.162 -2.445 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 32 12.890 -3.482 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.645 -2.097 -1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.850 -1.094 -2.966 1.00 0.00 H new ATOM 509 N GLU A 33 10.634 -4.617 -1.708 1.00 0.00 N ATOM 510 CA GLU A 33 10.255 -5.717 -0.809 1.00 0.00 C ATOM 511 C GLU A 33 10.748 -5.473 0.616 1.00 0.00 C ATOM 512 O GLU A 33 11.150 -6.400 1.313 1.00 0.00 O ATOM 513 CB GLU A 33 10.806 -7.044 -1.341 1.00 0.00 C ATOM 514 CG GLU A 33 10.381 -7.349 -2.769 1.00 0.00 C ATOM 515 CD GLU A 33 11.076 -8.569 -3.335 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.256 -8.455 -3.726 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.443 -9.643 -3.407 1.00 0.00 O ATOM 0 H GLU A 33 9.844 -4.175 -2.177 1.00 0.00 H new ATOM 0 HA GLU A 33 9.166 -5.765 -0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.895 -7.022 -1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.473 -7.853 -0.691 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.302 -7.504 -2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.597 -6.487 -3.400 1.00 0.00 H new ATOM 524 N SER A 34 10.681 -4.225 1.052 1.00 0.00 N ATOM 525 CA SER A 34 11.229 -3.842 2.346 1.00 0.00 C ATOM 526 C SER A 34 10.169 -3.890 3.443 1.00 0.00 C ATOM 527 O SER A 34 10.317 -4.616 4.425 1.00 0.00 O ATOM 528 CB SER A 34 11.859 -2.445 2.259 1.00 0.00 C ATOM 529 OG SER A 34 12.067 -1.891 3.545 1.00 0.00 O ATOM 0 H SER A 34 10.253 -3.460 0.530 1.00 0.00 H new ATOM 0 HA SER A 34 12.002 -4.563 2.611 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.810 -2.505 1.729 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.212 -1.788 1.678 1.00 0.00 H new ATOM 0 HG SER A 34 12.286 -0.939 3.460 1.00 0.00 H new ATOM 535 N GLY A 35 9.092 -3.139 3.263 1.00 0.00 N ATOM 536 CA GLY A 35 8.052 -3.102 4.263 1.00 0.00 C ATOM 537 C GLY A 35 7.811 -1.699 4.776 1.00 0.00 C ATOM 538 O GLY A 35 6.726 -1.390 5.266 1.00 0.00 O ATOM 0 H GLY A 35 8.923 -2.557 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.128 -3.498 3.841 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.325 -3.751 5.095 1.00 0.00 H new ATOM 542 N PHE A 36 8.831 -0.852 4.667 1.00 0.00 N ATOM 543 CA PHE A 36 8.712 0.556 5.042 1.00 0.00 C ATOM 544 C PHE A 36 7.768 1.296 4.101 1.00 0.00 C ATOM 545 O PHE A 36 8.205 1.918 3.130 1.00 0.00 O ATOM 546 CB PHE A 36 10.081 1.231 5.031 1.00 0.00 C ATOM 547 CG PHE A 36 10.893 0.960 6.260 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.633 -0.202 6.384 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.911 1.876 7.293 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.380 -0.444 7.520 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.656 1.641 8.434 1.00 0.00 C ATOM 552 CZ PHE A 36 12.391 0.479 8.547 1.00 0.00 C ATOM 0 H PHE A 36 9.753 -1.117 4.321 1.00 0.00 H new ATOM 0 HA PHE A 36 8.301 0.597 6.051 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.637 0.892 4.157 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.945 2.307 4.925 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.627 -0.928 5.584 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.337 2.787 7.209 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.955 -1.354 7.605 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.662 2.366 9.235 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.974 0.292 9.437 1.00 0.00 H new ATOM 562 N ILE A 37 6.477 1.213 4.382 1.00 0.00 N ATOM 563 CA ILE A 37 5.467 1.844 3.553 1.00 0.00 C ATOM 564 C ILE A 37 4.400 2.507 4.412 1.00 0.00 C ATOM 565 O ILE A 37 4.120 2.062 5.527 1.00 0.00 O ATOM 566 CB ILE A 37 4.812 0.826 2.594 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.200 -0.352 3.371 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.835 0.341 1.578 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.713 -1.487 2.490 1.00 0.00 C ATOM 0 H ILE A 37 6.103 0.709 5.186 1.00 0.00 H new ATOM 0 HA ILE A 37 5.965 2.608 2.956 1.00 0.00 H new ATOM 0 HB ILE A 37 4.000 1.321 2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.944 -0.740 4.067 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.365 0.015 3.968 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.367 -0.377 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.207 1.189 1.003 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.665 -0.137 2.098 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.296 -2.278 3.113 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.945 -1.117 1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.548 -1.883 1.912 1.00 0.00 H new ATOM 581 N GLU A 38 3.814 3.572 3.894 1.00 0.00 N ATOM 582 CA GLU A 38 2.805 4.317 4.627 1.00 0.00 C ATOM 583 C GLU A 38 1.449 4.182 3.959 1.00 0.00 C ATOM 584 O GLU A 38 1.300 4.466 2.774 1.00 0.00 O ATOM 585 CB GLU A 38 3.190 5.792 4.741 1.00 0.00 C ATOM 586 CG GLU A 38 4.368 6.044 5.664 1.00 0.00 C ATOM 587 CD GLU A 38 4.527 7.508 6.011 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.009 8.282 5.158 1.00 0.00 O ATOM 589 OE2 GLU A 38 4.179 7.895 7.145 1.00 0.00 O ATOM 0 H GLU A 38 4.020 3.941 2.966 1.00 0.00 H new ATOM 0 HA GLU A 38 2.744 3.898 5.631 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.429 6.174 3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.330 6.356 5.101 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.237 5.468 6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.281 5.685 5.189 1.00 0.00 H new ATOM 596 N GLU A 39 0.476 3.723 4.725 1.00 0.00 N ATOM 597 CA GLU A 39 -0.875 3.523 4.230 1.00 0.00 C ATOM 598 C GLU A 39 -1.575 4.873 4.096 1.00 0.00 C ATOM 599 O GLU A 39 -1.979 5.478 5.090 1.00 0.00 O ATOM 600 CB GLU A 39 -1.619 2.580 5.184 1.00 0.00 C ATOM 601 CG GLU A 39 -2.922 2.017 4.644 1.00 0.00 C ATOM 602 CD GLU A 39 -4.113 2.904 4.918 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.516 3.012 6.095 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.666 3.477 3.959 1.00 0.00 O ATOM 0 H GLU A 39 0.599 3.478 5.707 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.860 3.063 3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.960 1.750 5.438 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.828 3.115 6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.828 1.868 3.568 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.098 1.037 5.087 1.00 0.00 H new ATOM 611 N LEU A 40 -1.691 5.338 2.859 1.00 0.00 N ATOM 612 CA LEU A 40 -2.188 6.679 2.575 1.00 0.00 C ATOM 613 C LEU A 40 -3.679 6.795 2.855 1.00 0.00 C ATOM 614 O LEU A 40 -4.050 7.511 3.810 1.00 0.00 O ATOM 615 CB LEU A 40 -1.897 7.056 1.124 1.00 0.00 C ATOM 616 CG LEU A 40 -0.417 7.078 0.736 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.251 7.438 -0.727 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.357 8.051 1.615 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.477 6.176 2.124 1.00 0.00 O ATOM 0 H LEU A 40 -1.445 4.800 2.028 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.668 7.371 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.416 6.353 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.321 8.041 0.930 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.012 6.078 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.809 7.448 -0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.765 6.701 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.677 8.425 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.407 8.050 1.322 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.053 9.054 1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.272 7.746 2.658 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.113 0.282 -1.866 1.00 0.00 ZN