USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -85:sc= 1.12 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -2.34 K(o=-0.58,f=-5.2!) USER MOD Set 1.3: A 30 CYS SG : rot 86:sc= 0.648 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.235 USER MOD Single : A 11 THR OG1 : rot 84:sc= 0.995 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -130:sc= -0.0469 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.77 K(o=0.77,f=-0.25) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 -1.261 -2.647 -1.841 1.00 10.00 N ATOM 31 CA ALA A 3 -2.645 -2.371 -2.245 1.00 10.00 C ATOM 32 C ALA A 3 -2.758 -1.915 -3.719 1.00 10.00 C ATOM 33 O ALA A 3 -3.530 -2.513 -4.449 1.00 10.00 O ATOM 34 CB ALA A 3 -3.329 -1.394 -1.264 1.00 10.00 C ATOM 0 HA ALA A 3 -3.189 -3.314 -2.191 1.00 10.00 H new ATOM 0 HB1 ALA A 3 -4.353 -1.209 -1.589 1.00 10.00 H new ATOM 0 HB2 ALA A 3 -3.339 -1.829 -0.265 1.00 10.00 H new ATOM 0 HB3 ALA A 3 -2.779 -0.453 -1.244 1.00 10.00 H new ATOM 40 N GLN A 4 -1.943 -0.953 -4.167 1.00 10.00 N ATOM 41 CA GLN A 4 -1.795 -0.500 -5.568 1.00 10.00 C ATOM 42 C GLN A 4 -1.536 -1.616 -6.607 1.00 10.00 C ATOM 43 O GLN A 4 -1.875 -1.485 -7.778 1.00 10.00 O ATOM 44 CB GLN A 4 -0.627 0.504 -5.614 1.00 10.00 C ATOM 45 CG GLN A 4 -0.999 1.955 -5.261 1.00 10.00 C ATOM 46 CD GLN A 4 -0.770 2.860 -6.467 1.00 10.00 C ATOM 47 OE1 GLN A 4 -1.663 3.246 -7.190 1.00 10.00 O ATOM 48 NE2 GLN A 4 0.453 3.223 -6.783 1.00 10.00 N ATOM 0 H GLN A 4 -1.333 -0.437 -3.533 1.00 10.00 H new ATOM 0 HA GLN A 4 -2.753 -0.064 -5.852 1.00 10.00 H new ATOM 0 HB2 GLN A 4 0.149 0.167 -4.927 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -0.195 0.489 -6.615 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -2.043 2.006 -4.950 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -0.398 2.299 -4.419 1.00 10.00 H new ATOM 0 HE21 GLN A 4 1.239 2.924 -6.206 1.00 10.00 H new ATOM 0 HE22 GLN A 4 0.616 3.804 -7.605 1.00 10.00 H new ATOM 57 N PHE A 5 -0.909 -2.708 -6.178 1.00 10.00 N ATOM 58 CA PHE A 5 -0.750 -3.944 -6.941 1.00 10.00 C ATOM 59 C PHE A 5 -1.933 -4.883 -6.705 1.00 10.00 C ATOM 60 O PHE A 5 -2.448 -5.429 -7.661 1.00 10.00 O ATOM 61 CB PHE A 5 0.544 -4.637 -6.495 1.00 10.00 C ATOM 62 CG PHE A 5 0.943 -5.758 -7.394 1.00 10.00 C ATOM 63 CD1 PHE A 5 0.307 -7.006 -7.313 1.00 10.00 C ATOM 64 CD2 PHE A 5 1.963 -5.533 -8.322 1.00 10.00 C ATOM 65 CE1 PHE A 5 0.709 -8.043 -8.171 1.00 10.00 C ATOM 66 CE2 PHE A 5 2.380 -6.576 -9.160 1.00 10.00 C ATOM 67 CZ PHE A 5 1.744 -7.828 -9.097 1.00 10.00 C ATOM 0 H PHE A 5 -0.481 -2.759 -5.254 1.00 10.00 H new ATOM 0 HA PHE A 5 -0.707 -3.702 -8.003 1.00 10.00 H new ATOM 0 HB2 PHE A 5 1.349 -3.903 -6.459 1.00 10.00 H new ATOM 0 HB3 PHE A 5 0.415 -5.019 -5.482 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -0.485 -7.168 -6.597 1.00 10.00 H new ATOM 0 HD2 PHE A 5 2.428 -4.561 -8.393 1.00 10.00 H new ATOM 0 HE1 PHE A 5 0.223 -9.006 -8.119 1.00 10.00 H new ATOM 0 HE2 PHE A 5 3.191 -6.418 -9.855 1.00 10.00 H new ATOM 0 HZ PHE A 5 2.050 -8.624 -9.760 1.00 10.00 H new ATOM 77 N LYS A 6 -2.377 -5.080 -5.464 1.00 10.00 N ATOM 78 CA LYS A 6 -3.526 -5.929 -5.086 1.00 10.00 C ATOM 79 C LYS A 6 -4.820 -5.509 -5.780 1.00 10.00 C ATOM 80 O LYS A 6 -5.599 -6.368 -6.188 1.00 10.00 O ATOM 81 CB LYS A 6 -3.712 -5.999 -3.542 1.00 10.00 C ATOM 82 CG LYS A 6 -3.778 -7.444 -3.001 1.00 10.00 C ATOM 83 CD LYS A 6 -3.195 -7.543 -1.583 1.00 10.00 C ATOM 84 CE LYS A 6 -2.925 -9.013 -1.243 1.00 10.00 C ATOM 85 NZ LYS A 6 -4.117 -9.720 -0.710 1.00 10.00 N ATOM 0 H LYS A 6 -1.935 -4.639 -4.657 1.00 10.00 H new ATOM 0 HA LYS A 6 -3.290 -6.933 -5.438 1.00 10.00 H new ATOM 0 HB2 LYS A 6 -2.887 -5.475 -3.059 1.00 10.00 H new ATOM 0 HB3 LYS A 6 -4.627 -5.474 -3.269 1.00 10.00 H new ATOM 0 HG2 LYS A 6 -4.814 -7.784 -2.994 1.00 10.00 H new ATOM 0 HG3 LYS A 6 -3.229 -8.109 -3.668 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -2.271 -6.968 -1.517 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -3.890 -7.114 -0.862 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -2.576 -9.528 -2.138 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -2.120 -9.067 -0.510 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -3.869 -10.708 -0.500 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -4.438 -9.251 0.161 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -4.879 -9.697 -1.417 1.00 10.00 H new ATOM 99 N GLU A 7 -4.974 -4.207 -5.975 1.00 10.00 N ATOM 100 CA GLU A 7 -6.048 -3.641 -6.773 1.00 10.00 C ATOM 101 C GLU A 7 -5.890 -3.991 -8.257 1.00 10.00 C ATOM 102 O GLU A 7 -6.869 -4.435 -8.867 1.00 10.00 O ATOM 103 CB GLU A 7 -6.256 -2.118 -6.550 1.00 10.00 C ATOM 104 CG GLU A 7 -5.116 -1.220 -7.069 1.00 10.00 C ATOM 105 CD GLU A 7 -5.459 0.280 -7.033 1.00 10.00 C ATOM 106 OE1 GLU A 7 -5.261 0.883 -5.951 1.00 10.00 O ATOM 107 OE2 GLU A 7 -5.901 0.805 -8.083 1.00 10.00 O ATOM 0 H GLU A 7 -4.348 -3.507 -5.578 1.00 10.00 H new ATOM 0 HA GLU A 7 -6.965 -4.110 -6.417 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -7.184 -1.819 -7.037 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -6.383 -1.937 -5.483 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -4.223 -1.396 -6.470 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -4.875 -1.506 -8.093 1.00 10.00 H new ATOM 114 N CYS A 8 -4.656 -3.869 -8.765 1.00 10.00 N ATOM 115 CA CYS A 8 -4.317 -4.124 -10.149 1.00 10.00 C ATOM 116 C CYS A 8 -4.513 -5.615 -10.422 1.00 10.00 C ATOM 117 O CYS A 8 -5.216 -5.989 -11.337 1.00 10.00 O ATOM 118 CB CYS A 8 -2.873 -3.660 -10.429 1.00 10.00 C ATOM 119 SG CYS A 8 -2.553 -2.996 -12.102 1.00 10.00 S ATOM 0 H CYS A 8 -3.855 -3.583 -8.202 1.00 10.00 H new ATOM 0 HA CYS A 8 -4.965 -3.561 -10.822 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -2.611 -2.893 -9.700 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -2.203 -4.503 -10.260 1.00 10.00 H new ATOM 124 N TYR A 9 -4.023 -6.476 -9.549 1.00 10.00 N ATOM 125 CA TYR A 9 -4.237 -7.905 -9.616 1.00 10.00 C ATOM 126 C TYR A 9 -5.709 -8.323 -9.570 1.00 10.00 C ATOM 127 O TYR A 9 -6.156 -9.013 -10.477 1.00 10.00 O ATOM 128 CB TYR A 9 -3.465 -8.547 -8.471 1.00 10.00 C ATOM 129 CG TYR A 9 -3.219 -10.014 -8.691 1.00 10.00 C ATOM 130 CD1 TYR A 9 -4.180 -10.956 -8.288 1.00 10.00 C ATOM 131 CD2 TYR A 9 -1.995 -10.421 -9.239 1.00 10.00 C ATOM 132 CE1 TYR A 9 -3.885 -12.323 -8.363 1.00 10.00 C ATOM 133 CE2 TYR A 9 -1.690 -11.797 -9.270 1.00 10.00 C ATOM 134 CZ TYR A 9 -2.644 -12.760 -8.863 1.00 10.00 C ATOM 135 OH TYR A 9 -2.437 -14.088 -9.094 1.00 10.00 O ATOM 0 H TYR A 9 -3.451 -6.191 -8.754 1.00 10.00 H new ATOM 0 HA TYR A 9 -3.878 -8.249 -10.586 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -2.510 -8.036 -8.350 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -4.019 -8.410 -7.542 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -5.142 -10.628 -7.922 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -1.299 -9.694 -9.630 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -4.615 -13.048 -8.035 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -0.717 -12.120 -9.608 1.00 10.00 H new ATOM 0 HH TYR A 9 -1.530 -14.222 -9.439 1.00 10.00 H new ATOM 145 N ASP A 10 -6.471 -7.908 -8.556 1.00 10.00 N ATOM 146 CA ASP A 10 -7.911 -8.215 -8.426 1.00 10.00 C ATOM 147 C ASP A 10 -8.720 -7.694 -9.639 1.00 10.00 C ATOM 148 O ASP A 10 -9.416 -8.438 -10.335 1.00 10.00 O ATOM 149 CB ASP A 10 -8.429 -7.639 -7.084 1.00 10.00 C ATOM 150 CG ASP A 10 -9.645 -8.416 -6.562 1.00 10.00 C ATOM 151 OD1 ASP A 10 -10.671 -8.444 -7.281 1.00 10.00 O ATOM 152 OD2 ASP A 10 -9.513 -9.026 -5.479 1.00 10.00 O ATOM 0 H ASP A 10 -6.108 -7.342 -7.789 1.00 10.00 H new ATOM 0 HA ASP A 10 -8.050 -9.296 -8.420 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -7.631 -7.672 -6.342 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -8.697 -6.591 -7.218 1.00 10.00 H new ATOM 157 N THR A 11 -8.540 -6.412 -9.945 1.00 10.00 N ATOM 158 CA THR A 11 -9.194 -5.683 -11.055 1.00 10.00 C ATOM 159 C THR A 11 -8.759 -6.163 -12.452 1.00 10.00 C ATOM 160 O THR A 11 -9.615 -6.355 -13.327 1.00 10.00 O ATOM 161 CB THR A 11 -8.957 -4.156 -10.971 1.00 10.00 C ATOM 162 OG1 THR A 11 -9.328 -3.660 -9.715 1.00 10.00 O ATOM 163 CG2 THR A 11 -9.718 -3.345 -12.023 1.00 10.00 C ATOM 0 H THR A 11 -7.909 -5.817 -9.409 1.00 10.00 H new ATOM 0 HA THR A 11 -10.254 -5.904 -10.930 1.00 10.00 H new ATOM 0 HB THR A 11 -7.889 -4.036 -11.152 1.00 10.00 H new ATOM 0 HG1 THR A 11 -8.592 -3.790 -9.081 1.00 10.00 H new ATOM 0 HG21 THR A 11 -9.497 -2.285 -11.895 1.00 10.00 H new ATOM 0 HG22 THR A 11 -9.410 -3.662 -13.019 1.00 10.00 H new ATOM 0 HG23 THR A 11 -10.789 -3.509 -11.904 1.00 10.00 H new ATOM 171 N CYS A 12 -7.458 -6.387 -12.654 1.00 10.00 N ATOM 172 CA CYS A 12 -6.938 -7.077 -13.828 1.00 10.00 C ATOM 173 C CYS A 12 -7.550 -8.481 -13.893 1.00 10.00 C ATOM 174 O CYS A 12 -8.024 -8.893 -14.941 1.00 10.00 O ATOM 175 CB CYS A 12 -5.393 -7.145 -13.875 1.00 10.00 C ATOM 176 SG CYS A 12 -4.778 -7.757 -15.472 1.00 10.00 S ATOM 0 H CYS A 12 -6.734 -6.091 -12.000 1.00 10.00 H new ATOM 0 HA CYS A 12 -7.228 -6.496 -14.703 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -4.982 -6.153 -13.686 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -5.036 -7.796 -13.077 1.00 10.00 H new ATOM 0 HG CYS A 12 -4.777 -9.057 -15.467 1.00 10.00 H new ATOM 181 N HIS A 13 -7.663 -9.210 -12.781 1.00 10.00 N ATOM 182 CA HIS A 13 -8.376 -10.489 -12.769 1.00 10.00 C ATOM 183 C HIS A 13 -9.844 -10.427 -13.212 1.00 10.00 C ATOM 184 O HIS A 13 -10.328 -11.379 -13.829 1.00 10.00 O ATOM 185 CB HIS A 13 -8.344 -11.140 -11.383 1.00 10.00 C ATOM 186 CG HIS A 13 -8.389 -12.628 -11.477 1.00 10.00 C ATOM 187 ND1 HIS A 13 -9.065 -13.466 -10.623 1.00 10.00 N ATOM 188 CD2 HIS A 13 -7.533 -13.350 -12.254 1.00 10.00 C ATOM 189 CE1 HIS A 13 -8.615 -14.709 -10.880 1.00 10.00 C ATOM 190 NE2 HIS A 13 -7.734 -14.661 -11.909 1.00 10.00 N ATOM 0 H HIS A 13 -7.271 -8.938 -11.879 1.00 10.00 H new ATOM 0 HA HIS A 13 -7.832 -11.081 -13.505 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -7.439 -10.835 -10.857 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -9.190 -10.786 -10.794 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -6.840 -12.968 -12.989 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -8.910 -15.603 -10.350 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -7.294 -15.467 -12.353 1.00 10.00 H new ATOM 199 N LYS A 14 -10.525 -9.331 -12.874 1.00 10.00 N ATOM 200 CA LYS A 14 -11.845 -8.998 -13.403 1.00 10.00 C ATOM 201 C LYS A 14 -11.836 -8.870 -14.932 1.00 10.00 C ATOM 202 O LYS A 14 -12.429 -9.731 -15.563 1.00 10.00 O ATOM 203 CB LYS A 14 -12.468 -7.791 -12.695 1.00 10.00 C ATOM 204 CG LYS A 14 -13.458 -8.258 -11.626 1.00 10.00 C ATOM 205 CD LYS A 14 -13.999 -6.998 -10.961 1.00 10.00 C ATOM 206 CE LYS A 14 -15.304 -7.327 -10.243 1.00 10.00 C ATOM 207 NZ LYS A 14 -16.394 -6.430 -10.697 1.00 10.00 N ATOM 0 H LYS A 14 -10.168 -8.640 -12.214 1.00 10.00 H new ATOM 0 HA LYS A 14 -12.502 -9.838 -13.178 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -11.686 -7.185 -12.237 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -12.978 -7.158 -13.421 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -14.265 -8.839 -12.072 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -12.967 -8.902 -10.896 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -13.270 -6.605 -10.252 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -14.167 -6.222 -11.708 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -15.578 -8.365 -10.433 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -15.168 -7.226 -9.166 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -17.273 -6.671 -10.196 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -16.139 -5.443 -10.493 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -16.536 -6.547 -11.721 1.00 10.00 H new ATOM 221 N GLU A 15 -11.143 -7.892 -15.515 1.00 10.00 N ATOM 222 CA GLU A 15 -11.004 -7.736 -16.989 1.00 10.00 C ATOM 223 C GLU A 15 -10.361 -8.956 -17.707 1.00 10.00 C ATOM 224 O GLU A 15 -10.659 -9.289 -18.853 1.00 10.00 O ATOM 225 CB GLU A 15 -10.234 -6.431 -17.272 1.00 10.00 C ATOM 226 CG GLU A 15 -10.375 -5.958 -18.733 1.00 10.00 C ATOM 227 CD GLU A 15 -9.034 -5.535 -19.346 1.00 10.00 C ATOM 228 OE1 GLU A 15 -8.346 -6.429 -19.895 1.00 10.00 O ATOM 229 OE2 GLU A 15 -8.730 -4.322 -19.279 1.00 10.00 O ATOM 0 H GLU A 15 -10.652 -7.172 -14.985 1.00 10.00 H new ATOM 0 HA GLU A 15 -12.008 -7.684 -17.411 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -10.597 -5.649 -16.605 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -9.179 -6.580 -17.044 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -10.807 -6.760 -19.331 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -11.070 -5.120 -18.774 1.00 10.00 H new ATOM 236 N CYS A 16 -9.526 -9.706 -17.000 1.00 10.00 N ATOM 237 CA CYS A 16 -8.862 -10.888 -17.538 1.00 10.00 C ATOM 238 C CYS A 16 -9.810 -12.106 -17.659 1.00 10.00 C ATOM 239 O CYS A 16 -9.908 -12.778 -18.701 1.00 10.00 O ATOM 240 CB CYS A 16 -7.657 -11.246 -16.664 1.00 10.00 C ATOM 241 SG CYS A 16 -6.620 -12.557 -17.377 1.00 10.00 S ATOM 0 H CYS A 16 -9.288 -9.510 -16.028 1.00 10.00 H new ATOM 0 HA CYS A 16 -8.533 -10.642 -18.548 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -7.050 -10.354 -16.511 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -8.010 -11.564 -15.683 1.00 10.00 H new ATOM 246 N SER A 17 -10.415 -12.445 -16.510 1.00 10.00 N ATOM 247 CA SER A 17 -11.439 -13.492 -16.466 1.00 10.00 C ATOM 248 C SER A 17 -12.748 -13.093 -17.188 1.00 10.00 C ATOM 249 O SER A 17 -13.468 -13.983 -17.638 1.00 10.00 O ATOM 250 CB SER A 17 -11.754 -13.878 -15.022 1.00 10.00 C ATOM 251 OG SER A 17 -11.657 -15.278 -14.855 1.00 10.00 O ATOM 0 H SER A 17 -10.213 -12.012 -15.609 1.00 10.00 H new ATOM 0 HA SER A 17 -11.020 -14.346 -16.998 1.00 10.00 H new ATOM 0 HB2 SER A 17 -11.063 -13.376 -14.345 1.00 10.00 H new ATOM 0 HB3 SER A 17 -12.757 -13.542 -14.760 1.00 10.00 H new ATOM 0 HG SER A 17 -12.464 -15.611 -14.409 1.00 10.00 H new ATOM 257 N ASP A 18 -13.036 -11.793 -17.326 1.00 10.00 N ATOM 258 CA ASP A 18 -14.091 -11.191 -18.179 1.00 10.00 C ATOM 259 C ASP A 18 -13.976 -11.651 -19.631 1.00 10.00 C ATOM 260 O ASP A 18 -14.976 -12.066 -20.220 1.00 10.00 O ATOM 261 CB ASP A 18 -14.036 -9.653 -18.100 1.00 10.00 C ATOM 262 CG ASP A 18 -14.790 -8.922 -19.219 1.00 10.00 C ATOM 263 OD1 ASP A 18 -14.166 -8.712 -20.281 1.00 10.00 O ATOM 264 OD2 ASP A 18 -15.960 -8.554 -18.976 1.00 10.00 O ATOM 0 H ASP A 18 -12.511 -11.082 -16.817 1.00 10.00 H new ATOM 0 HA ASP A 18 -15.054 -11.532 -17.799 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -14.445 -9.338 -17.140 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -12.992 -9.340 -18.120 1.00 10.00 H new ATOM 269 N LYS A 19 -12.749 -11.722 -20.165 1.00 10.00 N ATOM 270 CA LYS A 19 -12.503 -12.269 -21.494 1.00 10.00 C ATOM 271 C LYS A 19 -12.937 -13.741 -21.669 1.00 10.00 C ATOM 272 O LYS A 19 -12.876 -14.257 -22.788 1.00 10.00 O ATOM 273 CB LYS A 19 -11.009 -12.067 -21.812 1.00 10.00 C ATOM 274 CG LYS A 19 -10.741 -10.958 -22.841 1.00 10.00 C ATOM 275 CD LYS A 19 -10.253 -11.568 -24.153 1.00 10.00 C ATOM 276 CE LYS A 19 -10.854 -10.761 -25.290 1.00 10.00 C ATOM 277 NZ LYS A 19 -10.399 -11.299 -26.588 1.00 10.00 N ATOM 0 H LYS A 19 -11.907 -11.402 -19.686 1.00 10.00 H new ATOM 0 HA LYS A 19 -13.129 -11.731 -22.206 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -10.479 -11.830 -20.889 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -10.596 -13.004 -22.185 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -11.651 -10.384 -23.014 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -9.995 -10.264 -22.454 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -9.164 -11.547 -24.203 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -10.555 -12.613 -24.224 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -11.942 -10.794 -25.235 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -10.562 -9.715 -25.198 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -10.815 -10.741 -27.360 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -9.362 -11.245 -26.642 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -10.699 -12.291 -26.677 1.00 10.00 H new ATOM 291 N GLY A 20 -13.333 -14.398 -20.574 1.00 10.00 N ATOM 292 CA GLY A 20 -13.810 -15.781 -20.478 1.00 10.00 C ATOM 293 C GLY A 20 -12.680 -16.799 -20.307 1.00 10.00 C ATOM 294 O GLY A 20 -12.860 -17.998 -20.534 1.00 10.00 O ATOM 0 H GLY A 20 -13.328 -13.941 -19.662 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -14.496 -15.864 -19.635 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -14.378 -16.026 -21.376 1.00 10.00 H new ATOM 298 N ASN A 21 -11.494 -16.313 -19.931 1.00 10.00 N ATOM 299 CA ASN A 21 -10.325 -17.149 -19.721 1.00 10.00 C ATOM 300 C ASN A 21 -10.444 -17.991 -18.419 1.00 10.00 C ATOM 301 O ASN A 21 -11.323 -17.794 -17.577 1.00 10.00 O ATOM 302 CB ASN A 21 -9.030 -16.309 -19.740 1.00 10.00 C ATOM 303 CG ASN A 21 -8.881 -15.176 -20.766 1.00 10.00 C ATOM 304 OD1 ASN A 21 -9.326 -15.230 -21.901 1.00 10.00 O ATOM 305 ND2 ASN A 21 -8.168 -14.125 -20.406 1.00 10.00 N ATOM 0 H ASN A 21 -11.324 -15.321 -19.765 1.00 10.00 H new ATOM 0 HA ASN A 21 -10.273 -17.854 -20.551 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -8.910 -15.871 -18.749 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -8.197 -16.996 -19.888 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -7.996 -13.373 -21.073 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -7.789 -14.065 -19.461 1.00 10.00 H new ATOM 312 N GLY A 22 -9.480 -18.891 -18.203 1.00 10.00 N ATOM 313 CA GLY A 22 -9.409 -19.669 -16.962 1.00 10.00 C ATOM 314 C GLY A 22 -8.919 -18.789 -15.798 1.00 10.00 C ATOM 315 O GLY A 22 -7.845 -18.200 -15.905 1.00 10.00 O ATOM 0 H GLY A 22 -8.738 -19.099 -18.871 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -10.391 -20.079 -16.727 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -8.734 -20.515 -17.095 1.00 10.00 H new ATOM 319 N PHE A 23 -9.669 -18.724 -14.687 1.00 10.00 N ATOM 320 CA PHE A 23 -9.336 -17.980 -13.443 1.00 10.00 C ATOM 321 C PHE A 23 -7.830 -18.042 -13.070 1.00 10.00 C ATOM 322 O PHE A 23 -7.150 -17.022 -13.085 1.00 10.00 O ATOM 323 CB PHE A 23 -10.239 -18.477 -12.272 1.00 10.00 C ATOM 324 CG PHE A 23 -10.630 -17.439 -11.233 1.00 10.00 C ATOM 325 CD1 PHE A 23 -11.305 -16.281 -11.647 1.00 10.00 C ATOM 326 CD2 PHE A 23 -10.409 -17.638 -9.856 1.00 10.00 C ATOM 327 CE1 PHE A 23 -11.740 -15.321 -10.717 1.00 10.00 C ATOM 328 CE2 PHE A 23 -10.855 -16.678 -8.922 1.00 10.00 C ATOM 329 CZ PHE A 23 -11.520 -15.518 -9.348 1.00 10.00 C ATOM 0 H PHE A 23 -10.565 -19.207 -14.619 1.00 10.00 H new ATOM 0 HA PHE A 23 -9.541 -16.926 -13.632 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -11.151 -18.895 -12.698 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -9.722 -19.291 -11.764 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -11.494 -16.124 -12.699 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -9.898 -18.526 -9.515 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -12.245 -14.430 -11.059 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -10.683 -16.838 -7.868 1.00 10.00 H new ATOM 0 HZ PHE A 23 -11.858 -14.786 -8.629 1.00 10.00 H new ATOM 339 N THR A 24 -7.287 -19.228 -12.790 1.00 10.00 N ATOM 340 CA THR A 24 -5.850 -19.507 -12.512 1.00 10.00 C ATOM 341 C THR A 24 -4.882 -18.947 -13.575 1.00 10.00 C ATOM 342 O THR A 24 -3.960 -18.192 -13.268 1.00 10.00 O ATOM 343 CB THR A 24 -5.655 -21.037 -12.340 1.00 10.00 C ATOM 344 OG1 THR A 24 -5.911 -21.423 -11.000 1.00 10.00 O ATOM 345 CG2 THR A 24 -4.291 -21.604 -12.761 1.00 10.00 C ATOM 0 H THR A 24 -7.855 -20.074 -12.745 1.00 10.00 H new ATOM 0 HA THR A 24 -5.595 -18.982 -11.591 1.00 10.00 H new ATOM 0 HB THR A 24 -6.377 -21.465 -13.035 1.00 10.00 H new ATOM 0 HG1 THR A 24 -5.785 -22.391 -10.909 1.00 10.00 H new ATOM 0 HG21 THR A 24 -4.277 -22.681 -12.594 1.00 10.00 H new ATOM 0 HG22 THR A 24 -4.122 -21.399 -13.818 1.00 10.00 H new ATOM 0 HG23 THR A 24 -3.504 -21.135 -12.170 1.00 10.00 H new ATOM 353 N PHE A 25 -5.103 -19.317 -14.842 1.00 10.00 N ATOM 354 CA PHE A 25 -4.324 -18.823 -15.986 1.00 10.00 C ATOM 355 C PHE A 25 -4.311 -17.292 -16.049 1.00 10.00 C ATOM 356 O PHE A 25 -3.266 -16.667 -16.233 1.00 10.00 O ATOM 357 CB PHE A 25 -4.910 -19.399 -17.283 1.00 10.00 C ATOM 358 CG PHE A 25 -4.317 -18.768 -18.510 1.00 10.00 C ATOM 359 CD1 PHE A 25 -3.047 -19.166 -18.957 1.00 10.00 C ATOM 360 CD2 PHE A 25 -5.006 -17.730 -19.159 1.00 10.00 C ATOM 361 CE1 PHE A 25 -2.492 -18.566 -20.102 1.00 10.00 C ATOM 362 CE2 PHE A 25 -4.455 -17.148 -20.315 1.00 10.00 C ATOM 363 CZ PHE A 25 -3.203 -17.573 -20.793 1.00 10.00 C ATOM 0 H PHE A 25 -5.836 -19.975 -15.106 1.00 10.00 H new ATOM 0 HA PHE A 25 -3.292 -19.152 -15.863 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -4.736 -20.475 -17.311 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -5.990 -19.251 -17.288 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -2.499 -19.929 -18.424 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -5.952 -17.381 -18.773 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -1.516 -18.870 -20.450 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -4.995 -16.372 -20.837 1.00 10.00 H new ATOM 0 HZ PHE A 25 -2.789 -17.136 -21.690 1.00 10.00 H new ATOM 373 N CYS A 26 -5.491 -16.703 -15.864 1.00 10.00 N ATOM 374 CA CYS A 26 -5.683 -15.280 -15.753 1.00 10.00 C ATOM 375 C CYS A 26 -4.911 -14.686 -14.584 1.00 10.00 C ATOM 376 O CYS A 26 -4.311 -13.647 -14.758 1.00 10.00 O ATOM 377 CB CYS A 26 -7.182 -14.960 -15.647 1.00 10.00 C ATOM 378 SG CYS A 26 -7.718 -14.266 -17.203 1.00 10.00 S ATOM 0 H CYS A 26 -6.360 -17.231 -15.786 1.00 10.00 H new ATOM 0 HA CYS A 26 -5.285 -14.817 -16.656 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -7.748 -15.863 -15.419 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -7.364 -14.256 -14.835 1.00 10.00 H new ATOM 383 N GLU A 27 -4.891 -15.355 -13.434 1.00 10.00 N ATOM 384 CA GLU A 27 -4.097 -14.965 -12.271 1.00 10.00 C ATOM 385 C GLU A 27 -2.602 -14.922 -12.622 1.00 10.00 C ATOM 386 O GLU A 27 -2.003 -13.854 -12.590 1.00 10.00 O ATOM 387 CB GLU A 27 -4.365 -15.917 -11.085 1.00 10.00 C ATOM 388 CG GLU A 27 -5.092 -15.214 -9.929 1.00 10.00 C ATOM 389 CD GLU A 27 -4.906 -15.841 -8.537 1.00 10.00 C ATOM 390 OE1 GLU A 27 -4.110 -16.800 -8.400 1.00 10.00 O ATOM 391 OE2 GLU A 27 -5.684 -15.406 -7.658 1.00 10.00 O ATOM 0 H GLU A 27 -5.438 -16.202 -13.281 1.00 10.00 H new ATOM 0 HA GLU A 27 -4.398 -13.961 -11.970 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -4.963 -16.762 -11.427 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -3.419 -16.321 -10.725 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -4.753 -14.179 -9.888 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -6.158 -15.191 -10.156 1.00 10.00 H new ATOM 398 N MET A 28 -2.025 -16.064 -13.013 1.00 10.00 N ATOM 399 CA MET A 28 -0.605 -16.229 -13.391 1.00 10.00 C ATOM 400 C MET A 28 -0.118 -15.203 -14.425 1.00 10.00 C ATOM 401 O MET A 28 1.065 -14.869 -14.496 1.00 10.00 O ATOM 402 CB MET A 28 -0.387 -17.652 -13.968 1.00 10.00 C ATOM 403 CG MET A 28 0.871 -18.343 -13.434 1.00 10.00 C ATOM 404 SD MET A 28 1.089 -20.021 -14.077 1.00 10.00 S ATOM 405 CE MET A 28 2.789 -19.920 -14.676 1.00 10.00 C ATOM 0 H MET A 28 -2.550 -16.936 -13.079 1.00 10.00 H new ATOM 0 HA MET A 28 -0.026 -16.070 -12.481 1.00 10.00 H new ATOM 0 HB2 MET A 28 -1.256 -18.267 -13.735 1.00 10.00 H new ATOM 0 HB3 MET A 28 -0.324 -17.589 -15.054 1.00 10.00 H new ATOM 0 HG2 MET A 28 1.744 -17.745 -13.694 1.00 10.00 H new ATOM 0 HG3 MET A 28 0.823 -18.381 -12.346 1.00 10.00 H new ATOM 0 HE1 MET A 28 3.081 -20.878 -15.106 1.00 10.00 H new ATOM 0 HE2 MET A 28 2.861 -19.144 -15.438 1.00 10.00 H new ATOM 0 HE3 MET A 28 3.453 -19.677 -13.847 1.00 10.00 H new ATOM 415 N LYS A 29 -1.052 -14.734 -15.246 1.00 10.00 N ATOM 416 CA LYS A 29 -0.858 -13.655 -16.194 1.00 10.00 C ATOM 417 C LYS A 29 -0.989 -12.259 -15.554 1.00 10.00 C ATOM 418 O LYS A 29 -0.024 -11.519 -15.641 1.00 10.00 O ATOM 419 CB LYS A 29 -1.810 -13.858 -17.373 1.00 10.00 C ATOM 420 CG LYS A 29 -1.166 -13.147 -18.559 1.00 10.00 C ATOM 421 CD LYS A 29 -2.044 -13.297 -19.793 1.00 10.00 C ATOM 422 CE LYS A 29 -2.093 -11.957 -20.525 1.00 10.00 C ATOM 423 NZ LYS A 29 -2.050 -12.144 -21.987 1.00 10.00 N ATOM 0 H LYS A 29 -1.999 -15.113 -15.266 1.00 10.00 H new ATOM 0 HA LYS A 29 0.169 -13.690 -16.558 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.951 -14.918 -17.583 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -2.794 -13.443 -17.156 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -1.026 -12.091 -18.328 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -0.178 -13.565 -18.752 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -1.645 -14.071 -20.449 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -3.049 -13.608 -19.506 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -3.003 -11.423 -20.251 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -1.253 -11.337 -20.210 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -2.085 -11.217 -22.457 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -1.170 -12.632 -22.249 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -2.865 -12.715 -22.288 1.00 10.00 H new ATOM 437 N CYS A 30 -2.124 -11.955 -14.908 1.00 10.00 N ATOM 438 CA CYS A 30 -2.435 -10.774 -14.064 1.00 10.00 C ATOM 439 C CYS A 30 -1.373 -10.398 -13.018 1.00 10.00 C ATOM 440 O CYS A 30 -1.272 -9.236 -12.633 1.00 10.00 O ATOM 441 CB CYS A 30 -3.747 -11.003 -13.316 1.00 10.00 C ATOM 442 SG CYS A 30 -5.177 -10.990 -14.428 1.00 10.00 S ATOM 0 H CYS A 30 -2.926 -12.582 -14.963 1.00 10.00 H new ATOM 0 HA CYS A 30 -2.484 -9.948 -14.773 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -3.704 -11.958 -12.793 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -3.871 -10.230 -12.558 1.00 10.00 H new ATOM 0 HG CYS A 30 -5.348 -12.177 -14.929 1.00 10.00 H new ATOM 447 N ASP A 31 -0.626 -11.405 -12.571 1.00 10.00 N ATOM 448 CA ASP A 31 0.591 -11.345 -11.748 1.00 10.00 C ATOM 449 C ASP A 31 1.712 -10.564 -12.460 1.00 10.00 C ATOM 450 O ASP A 31 2.068 -9.443 -12.091 1.00 10.00 O ATOM 451 CB ASP A 31 0.997 -12.805 -11.382 1.00 10.00 C ATOM 452 CG ASP A 31 1.714 -12.876 -10.034 1.00 10.00 C ATOM 453 OD1 ASP A 31 2.411 -11.899 -9.687 1.00 10.00 O ATOM 454 OD2 ASP A 31 1.481 -13.884 -9.340 1.00 10.00 O ATOM 0 H ASP A 31 -0.874 -12.369 -12.792 1.00 10.00 H new ATOM 0 HA ASP A 31 0.403 -10.794 -10.826 1.00 10.00 H new ATOM 0 HB2 ASP A 31 0.107 -13.433 -11.353 1.00 10.00 H new ATOM 0 HB3 ASP A 31 1.646 -13.207 -12.160 1.00 10.00 H new ATOM 459 N THR A 32 2.177 -11.133 -13.566 1.00 10.00 N ATOM 460 CA THR A 32 3.151 -10.506 -14.465 1.00 10.00 C ATOM 461 C THR A 32 2.559 -9.343 -15.324 1.00 10.00 C ATOM 462 O THR A 32 3.324 -8.599 -15.930 1.00 10.00 O ATOM 463 CB THR A 32 3.854 -11.594 -15.333 1.00 10.00 C ATOM 464 OG1 THR A 32 4.913 -12.296 -14.681 1.00 10.00 O ATOM 465 CG2 THR A 32 4.488 -11.142 -16.653 1.00 10.00 C ATOM 0 H THR A 32 1.885 -12.061 -13.873 1.00 10.00 H new ATOM 0 HA THR A 32 3.902 -10.023 -13.840 1.00 10.00 H new ATOM 0 HB THR A 32 2.979 -12.216 -15.522 1.00 10.00 H new ATOM 0 HG1 THR A 32 5.397 -12.840 -15.337 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.940 -11.999 -17.152 1.00 10.00 H new ATOM 0 HG22 THR A 32 3.721 -10.711 -17.296 1.00 10.00 H new ATOM 0 HG23 THR A 32 5.255 -10.394 -16.451 1.00 10.00 H new ATOM 473 N ASP A 33 1.231 -9.168 -15.422 1.00 10.00 N ATOM 474 CA ASP A 33 0.559 -8.082 -16.157 1.00 10.00 C ATOM 475 C ASP A 33 0.905 -6.707 -15.555 1.00 10.00 C ATOM 476 O ASP A 33 1.645 -5.899 -16.124 1.00 10.00 O ATOM 477 CB ASP A 33 -0.970 -8.322 -16.165 1.00 10.00 C ATOM 478 CG ASP A 33 -1.735 -7.262 -16.966 1.00 10.00 C ATOM 479 OD1 ASP A 33 -1.898 -6.154 -16.397 1.00 10.00 O ATOM 480 OD2 ASP A 33 -2.123 -7.593 -18.114 1.00 10.00 O ATOM 0 H ASP A 33 0.570 -9.803 -14.975 1.00 10.00 H new ATOM 0 HA ASP A 33 0.917 -8.083 -17.187 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -1.176 -9.307 -16.585 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -1.337 -8.330 -15.139 1.00 10.00 H new ATOM 485 N CYS A 34 0.416 -6.484 -14.334 1.00 10.00 N ATOM 486 CA CYS A 34 0.629 -5.262 -13.541 1.00 10.00 C ATOM 487 C CYS A 34 1.995 -5.231 -12.798 1.00 10.00 C ATOM 488 O CYS A 34 2.157 -4.650 -11.701 1.00 10.00 O ATOM 489 CB CYS A 34 -0.536 -5.065 -12.566 1.00 10.00 C ATOM 490 SG CYS A 34 -2.190 -4.682 -13.206 1.00 10.00 S ATOM 0 H CYS A 34 -0.161 -7.171 -13.849 1.00 10.00 H new ATOM 0 HA CYS A 34 0.662 -4.430 -14.244 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -0.620 -5.974 -11.971 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -0.257 -4.262 -11.884 1.00 10.00 H new