USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 13 CYS SG : rot 110:sc= 0.27 USER MOD Set 1.2: A 16 CYS SG : rot -29:sc= -0.729 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.97! C(o=-9.2!,f=-14!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -5.81! C(o=-11!,f=-9.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.020 -0.312 -5.358 1.00 0.00 N ATOM 82 CA LYS A 9 -10.424 0.951 -4.940 1.00 0.00 C ATOM 83 C LYS A 9 -9.845 1.702 -6.135 1.00 0.00 C ATOM 84 O LYS A 9 -8.910 1.244 -6.792 1.00 0.00 O ATOM 85 CB LYS A 9 -9.329 0.702 -3.901 1.00 0.00 C ATOM 86 CG LYS A 9 -9.854 0.573 -2.482 1.00 0.00 C ATOM 87 CD LYS A 9 -8.930 -0.270 -1.619 1.00 0.00 C ATOM 88 CE LYS A 9 -9.483 -0.441 -0.212 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.560 -1.226 0.654 1.00 0.00 N ATOM 0 HA LYS A 9 -11.207 1.564 -4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.791 -0.208 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.610 1.520 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.961 1.564 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.847 0.123 -2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.793 -1.249 -2.079 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.947 0.199 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.653 0.539 0.233 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.450 -0.942 -0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.972 -1.321 1.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.417 -2.171 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.645 -0.736 0.721 1.00 0.00 H new ATOM 103 N PRO A 10 -10.411 2.883 -6.423 1.00 0.00 N ATOM 104 CA PRO A 10 -9.965 3.723 -7.539 1.00 0.00 C ATOM 105 C PRO A 10 -8.589 4.331 -7.293 1.00 0.00 C ATOM 106 O PRO A 10 -8.100 5.130 -8.092 1.00 0.00 O ATOM 107 CB PRO A 10 -11.030 4.820 -7.605 1.00 0.00 C ATOM 108 CG PRO A 10 -11.586 4.892 -6.225 1.00 0.00 C ATOM 109 CD PRO A 10 -11.529 3.491 -5.682 1.00 0.00 C ATOM 0 HA PRO A 10 -9.863 3.153 -8.462 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.598 5.774 -7.908 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.805 4.576 -8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.005 5.575 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.610 5.265 -6.236 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.350 3.484 -4.607 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.463 2.955 -5.853 1.00 0.00 H new ATOM 117 N TYR A 11 -7.968 3.948 -6.183 1.00 0.00 N ATOM 118 CA TYR A 11 -6.648 4.458 -5.830 1.00 0.00 C ATOM 119 C TYR A 11 -5.708 3.318 -5.450 1.00 0.00 C ATOM 120 O TYR A 11 -5.871 2.686 -4.406 1.00 0.00 O ATOM 121 CB TYR A 11 -6.754 5.453 -4.674 1.00 0.00 C ATOM 122 CG TYR A 11 -7.686 6.610 -4.955 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.053 6.498 -4.730 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.200 7.816 -5.445 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.908 7.552 -4.986 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.048 8.876 -5.703 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.401 8.739 -5.472 1.00 0.00 C ATOM 128 OH TYR A 11 -10.250 9.792 -5.727 1.00 0.00 O ATOM 0 H TYR A 11 -8.357 3.286 -5.512 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.239 4.968 -6.702 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.099 4.927 -3.784 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.761 5.843 -4.449 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.454 5.571 -4.348 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.141 7.927 -5.627 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.968 7.447 -4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.654 9.807 -6.083 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.734 10.554 -6.064 1.00 0.00 H new ATOM 138 N SER A 12 -4.722 3.062 -6.305 1.00 0.00 N ATOM 139 CA SER A 12 -3.756 1.997 -6.061 1.00 0.00 C ATOM 140 C SER A 12 -2.328 2.518 -6.192 1.00 0.00 C ATOM 141 O SER A 12 -2.093 3.579 -6.771 1.00 0.00 O ATOM 142 CB SER A 12 -3.982 0.842 -7.039 1.00 0.00 C ATOM 143 OG SER A 12 -3.996 1.304 -8.379 1.00 0.00 O ATOM 0 H SER A 12 -4.571 3.577 -7.172 1.00 0.00 H new ATOM 0 HA SER A 12 -3.900 1.635 -5.043 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.195 0.098 -6.916 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.927 0.348 -6.811 1.00 0.00 H new ATOM 0 HG SER A 12 -4.140 0.547 -8.985 1.00 0.00 H new ATOM 149 N CYS A 13 -1.378 1.764 -5.650 1.00 0.00 N ATOM 150 CA CYS A 13 0.027 2.147 -5.705 1.00 0.00 C ATOM 151 C CYS A 13 0.727 1.483 -6.887 1.00 0.00 C ATOM 152 O CYS A 13 0.306 0.427 -7.357 1.00 0.00 O ATOM 153 CB CYS A 13 0.732 1.767 -4.401 1.00 0.00 C ATOM 154 SG CYS A 13 2.545 1.935 -4.460 1.00 0.00 S ATOM 0 H CYS A 13 -1.556 0.883 -5.167 1.00 0.00 H new ATOM 0 HA CYS A 13 0.078 3.228 -5.837 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.346 2.392 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.481 0.736 -4.152 1.00 0.00 H new ATOM 0 HG CYS A 13 2.913 2.933 -3.713 1.00 0.00 H new ATOM 159 N ASN A 14 1.798 2.110 -7.362 1.00 0.00 N ATOM 160 CA ASN A 14 2.557 1.580 -8.490 1.00 0.00 C ATOM 161 C ASN A 14 3.940 1.116 -8.045 1.00 0.00 C ATOM 162 O ASN A 14 4.423 0.070 -8.477 1.00 0.00 O ATOM 163 CB ASN A 14 2.690 2.640 -9.585 1.00 0.00 C ATOM 164 CG ASN A 14 1.400 3.407 -9.807 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.326 2.817 -9.922 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.502 4.730 -9.869 1.00 0.00 N ATOM 0 H ASN A 14 2.160 2.985 -6.984 1.00 0.00 H new ATOM 0 HA ASN A 14 2.016 0.722 -8.888 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.483 3.338 -9.317 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.989 2.160 -10.517 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.669 5.299 -10.017 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.414 5.177 -9.768 1.00 0.00 H new ATOM 173 N GLU A 15 4.571 1.902 -7.178 1.00 0.00 N ATOM 174 CA GLU A 15 5.900 1.572 -6.675 1.00 0.00 C ATOM 175 C GLU A 15 5.951 0.128 -6.183 1.00 0.00 C ATOM 176 O GLU A 15 6.531 -0.742 -6.835 1.00 0.00 O ATOM 177 CB GLU A 15 6.291 2.522 -5.542 1.00 0.00 C ATOM 178 CG GLU A 15 6.144 3.991 -5.901 1.00 0.00 C ATOM 179 CD GLU A 15 7.439 4.601 -6.405 1.00 0.00 C ATOM 180 OE1 GLU A 15 8.140 3.933 -7.194 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.750 5.743 -6.010 1.00 0.00 O ATOM 0 H GLU A 15 4.184 2.771 -6.810 1.00 0.00 H new ATOM 0 HA GLU A 15 6.610 1.685 -7.495 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.674 2.306 -4.669 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.325 2.328 -5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.374 4.099 -6.665 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.803 4.543 -5.025 1.00 0.00 H new ATOM 188 N CYS A 16 5.342 -0.120 -5.029 1.00 0.00 N ATOM 189 CA CYS A 16 5.318 -1.457 -4.447 1.00 0.00 C ATOM 190 C CYS A 16 3.967 -2.127 -4.679 1.00 0.00 C ATOM 191 O CYS A 16 3.823 -3.335 -4.502 1.00 0.00 O ATOM 192 CB CYS A 16 5.615 -1.389 -2.948 1.00 0.00 C ATOM 193 SG CYS A 16 4.305 -0.591 -1.965 1.00 0.00 S ATOM 0 H CYS A 16 4.858 0.588 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 16 6.088 -2.053 -4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.770 -2.401 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.548 -0.847 -2.798 1.00 0.00 H new ATOM 0 HG CYS A 16 3.680 0.280 -2.701 1.00 0.00 H new ATOM 198 N GLY A 17 2.978 -1.331 -5.077 1.00 0.00 N ATOM 199 CA GLY A 17 1.652 -1.864 -5.327 1.00 0.00 C ATOM 200 C GLY A 17 0.781 -1.859 -4.086 1.00 0.00 C ATOM 201 O GLY A 17 1.190 -2.340 -3.029 1.00 0.00 O ATOM 0 H GLY A 17 3.072 -0.327 -5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.169 -1.277 -6.108 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.739 -2.884 -5.702 1.00 0.00 H new ATOM 205 N LYS A 18 -0.423 -1.312 -4.213 1.00 0.00 N ATOM 206 CA LYS A 18 -1.354 -1.244 -3.093 1.00 0.00 C ATOM 207 C LYS A 18 -2.701 -0.684 -3.539 1.00 0.00 C ATOM 208 O LYS A 18 -2.860 -0.260 -4.683 1.00 0.00 O ATOM 209 CB LYS A 18 -0.775 -0.377 -1.973 1.00 0.00 C ATOM 210 CG LYS A 18 -1.540 -0.484 -0.664 1.00 0.00 C ATOM 211 CD LYS A 18 -0.629 -0.266 0.532 1.00 0.00 C ATOM 212 CE LYS A 18 -1.416 -0.240 1.834 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.758 -1.611 2.302 1.00 0.00 N ATOM 0 H LYS A 18 -0.777 -0.909 -5.081 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.507 -2.256 -2.718 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.263 -0.664 -1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.769 0.664 -2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.344 0.252 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.007 -1.467 -0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.117 -1.060 0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.089 0.673 0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.833 0.271 2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.331 0.335 1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.294 -1.551 3.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.336 -2.090 1.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.884 -2.152 2.460 1.00 0.00 H new ATOM 227 N ALA A 19 -3.669 -0.686 -2.628 1.00 0.00 N ATOM 228 CA ALA A 19 -5.001 -0.175 -2.927 1.00 0.00 C ATOM 229 C ALA A 19 -5.493 0.754 -1.822 1.00 0.00 C ATOM 230 O ALA A 19 -5.081 0.636 -0.668 1.00 0.00 O ATOM 231 CB ALA A 19 -5.975 -1.326 -3.125 1.00 0.00 C ATOM 0 H ALA A 19 -3.555 -1.036 -1.677 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.944 0.401 -3.851 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.966 -0.930 -3.348 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.639 -1.949 -3.954 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.020 -1.925 -2.216 1.00 0.00 H new ATOM 237 N PHE A 20 -6.377 1.679 -2.183 1.00 0.00 N ATOM 238 CA PHE A 20 -6.924 2.629 -1.222 1.00 0.00 C ATOM 239 C PHE A 20 -8.267 3.174 -1.701 1.00 0.00 C ATOM 240 O PHE A 20 -8.451 3.450 -2.887 1.00 0.00 O ATOM 241 CB PHE A 20 -5.944 3.782 -0.997 1.00 0.00 C ATOM 242 CG PHE A 20 -4.623 3.344 -0.433 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.433 3.261 0.937 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.571 3.014 -1.272 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.218 2.860 1.459 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.353 2.611 -0.756 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.177 2.533 0.612 1.00 0.00 C ATOM 0 H PHE A 20 -6.729 1.790 -3.134 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.079 2.105 -0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.774 4.294 -1.944 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.397 4.506 -0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.244 3.513 1.605 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.704 3.072 -2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.082 2.802 2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.541 2.358 -1.421 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.228 2.217 1.018 1.00 0.00 H new ATOM 257 N THR A 21 -9.203 3.327 -0.769 1.00 0.00 N ATOM 258 CA THR A 21 -10.529 3.837 -1.094 1.00 0.00 C ATOM 259 C THR A 21 -10.489 5.336 -1.371 1.00 0.00 C ATOM 260 O THR A 21 -11.269 5.850 -2.172 1.00 0.00 O ATOM 261 CB THR A 21 -11.531 3.563 0.043 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.379 2.220 0.517 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.960 3.779 -0.431 1.00 0.00 C ATOM 0 H THR A 21 -9.067 3.105 0.217 1.00 0.00 H new ATOM 0 HA THR A 21 -10.858 3.313 -1.992 1.00 0.00 H new ATOM 0 HB THR A 21 -11.325 4.260 0.855 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.018 2.054 1.241 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.650 3.579 0.389 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.081 4.810 -0.764 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.175 3.103 -1.258 1.00 0.00 H new ATOM 271 N PHE A 22 -9.575 6.032 -0.702 1.00 0.00 N ATOM 272 CA PHE A 22 -9.434 7.472 -0.876 1.00 0.00 C ATOM 273 C PHE A 22 -8.020 7.830 -1.325 1.00 0.00 C ATOM 274 O PHE A 22 -7.071 7.085 -1.080 1.00 0.00 O ATOM 275 CB PHE A 22 -9.766 8.200 0.428 1.00 0.00 C ATOM 276 CG PHE A 22 -11.232 8.479 0.602 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.895 9.333 -0.265 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.946 7.889 1.632 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.244 9.592 -0.108 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.295 8.144 1.794 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.944 8.997 0.923 1.00 0.00 C ATOM 0 H PHE A 22 -8.922 5.622 -0.035 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.134 7.789 -1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.416 7.601 1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.219 9.142 0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.352 9.801 -1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.443 7.222 2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.750 10.259 -0.791 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.841 7.677 2.601 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.998 9.198 1.048 1.00 0.00 H new ATOM 291 N LYS A 23 -7.887 8.976 -1.984 1.00 0.00 N ATOM 292 CA LYS A 23 -6.590 9.436 -2.467 1.00 0.00 C ATOM 293 C LYS A 23 -5.631 9.675 -1.306 1.00 0.00 C ATOM 294 O LYS A 23 -4.563 9.067 -1.236 1.00 0.00 O ATOM 295 CB LYS A 23 -6.753 10.721 -3.282 1.00 0.00 C ATOM 296 CG LYS A 23 -5.434 11.342 -3.708 1.00 0.00 C ATOM 297 CD LYS A 23 -5.618 12.293 -4.879 1.00 0.00 C ATOM 298 CE LYS A 23 -5.473 11.573 -6.210 1.00 0.00 C ATOM 299 NZ LYS A 23 -6.292 12.210 -7.278 1.00 0.00 N ATOM 0 H LYS A 23 -8.662 9.604 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.171 8.659 -3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.347 10.505 -4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.313 11.447 -2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.995 11.879 -2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.732 10.555 -3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.602 12.757 -4.821 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.883 13.095 -4.816 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.425 11.571 -6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.774 10.532 -6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.165 11.690 -8.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.295 12.190 -7.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.988 13.196 -7.407 1.00 0.00 H new ATOM 313 N SER A 24 -6.018 10.564 -0.397 1.00 0.00 N ATOM 314 CA SER A 24 -5.191 10.885 0.760 1.00 0.00 C ATOM 315 C SER A 24 -4.504 9.635 1.300 1.00 0.00 C ATOM 316 O SER A 24 -3.287 9.613 1.481 1.00 0.00 O ATOM 317 CB SER A 24 -6.040 11.529 1.857 1.00 0.00 C ATOM 318 OG SER A 24 -6.399 12.855 1.512 1.00 0.00 O ATOM 0 H SER A 24 -6.900 11.075 -0.440 1.00 0.00 H new ATOM 0 HA SER A 24 -4.424 11.591 0.443 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.940 10.936 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.486 11.532 2.796 1.00 0.00 H new ATOM 0 HG SER A 24 -6.943 13.244 2.229 1.00 0.00 H new ATOM 324 N GLN A 25 -5.293 8.596 1.554 1.00 0.00 N ATOM 325 CA GLN A 25 -4.761 7.342 2.074 1.00 0.00 C ATOM 326 C GLN A 25 -3.610 6.839 1.210 1.00 0.00 C ATOM 327 O GLN A 25 -2.623 6.307 1.720 1.00 0.00 O ATOM 328 CB GLN A 25 -5.865 6.285 2.141 1.00 0.00 C ATOM 329 CG GLN A 25 -6.991 6.640 3.098 1.00 0.00 C ATOM 330 CD GLN A 25 -7.698 5.417 3.648 1.00 0.00 C ATOM 331 OE1 GLN A 25 -7.704 5.179 4.856 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.299 4.632 2.761 1.00 0.00 N ATOM 0 H GLN A 25 -6.303 8.598 1.408 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.382 7.526 3.079 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.279 6.141 1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.428 5.334 2.445 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.589 7.225 3.925 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.714 7.272 2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.269 4.867 1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.790 3.794 3.072 1.00 0.00 H new ATOM 341 N LEU A 26 -3.742 7.010 -0.101 1.00 0.00 N ATOM 342 CA LEU A 26 -2.713 6.573 -1.037 1.00 0.00 C ATOM 343 C LEU A 26 -1.506 7.505 -0.994 1.00 0.00 C ATOM 344 O LEU A 26 -0.364 7.064 -1.125 1.00 0.00 O ATOM 345 CB LEU A 26 -3.278 6.518 -2.458 1.00 0.00 C ATOM 346 CG LEU A 26 -2.264 6.261 -3.574 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.553 4.935 -3.354 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.950 6.282 -4.932 1.00 0.00 C ATOM 0 H LEU A 26 -4.552 7.448 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.389 5.575 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.036 5.736 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.783 7.462 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.519 7.057 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.836 4.769 -4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.029 4.957 -2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.284 4.127 -3.348 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.214 6.097 -5.714 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.716 5.507 -4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.412 7.256 -5.091 1.00 0.00 H new ATOM 360 N ILE A 27 -1.767 8.794 -0.806 1.00 0.00 N ATOM 361 CA ILE A 27 -0.702 9.787 -0.742 1.00 0.00 C ATOM 362 C ILE A 27 0.243 9.506 0.421 1.00 0.00 C ATOM 363 O ILE A 27 1.455 9.690 0.310 1.00 0.00 O ATOM 364 CB ILE A 27 -1.269 11.212 -0.595 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.427 11.426 -1.571 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.175 12.243 -0.828 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.110 11.003 -2.988 1.00 0.00 C ATOM 0 H ILE A 27 -2.707 9.175 -0.695 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.151 9.719 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.647 11.335 0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.295 10.868 -1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.703 12.480 -1.569 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.591 13.245 -0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.621 12.100 -0.097 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.229 12.124 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.977 11.184 -3.624 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.262 11.579 -3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.863 9.942 -3.004 1.00 0.00 H new ATOM 379 N VAL A 28 -0.321 9.056 1.538 1.00 0.00 N ATOM 380 CA VAL A 28 0.471 8.745 2.723 1.00 0.00 C ATOM 381 C VAL A 28 1.351 7.522 2.490 1.00 0.00 C ATOM 382 O VAL A 28 2.537 7.524 2.822 1.00 0.00 O ATOM 383 CB VAL A 28 -0.427 8.493 3.948 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.419 8.255 5.190 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.381 9.659 4.158 1.00 0.00 C ATOM 0 H VAL A 28 -1.323 8.899 1.647 1.00 0.00 H new ATOM 0 HA VAL A 28 1.103 9.611 2.918 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.020 7.597 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.233 8.079 6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.057 7.385 5.034 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.040 9.131 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.008 9.464 5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.809 10.572 4.321 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.011 9.777 3.276 1.00 0.00 H new ATOM 395 N HIS A 29 0.762 6.477 1.918 1.00 0.00 N ATOM 396 CA HIS A 29 1.492 5.245 1.640 1.00 0.00 C ATOM 397 C HIS A 29 2.517 5.460 0.529 1.00 0.00 C ATOM 398 O HIS A 29 3.533 4.769 0.465 1.00 0.00 O ATOM 399 CB HIS A 29 0.523 4.130 1.246 1.00 0.00 C ATOM 400 CG HIS A 29 1.148 3.064 0.400 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.742 1.936 0.926 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.268 2.958 -0.944 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.202 1.184 -0.057 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.927 1.781 -1.202 1.00 0.00 N ATOM 0 H HIS A 29 -0.219 6.458 1.638 1.00 0.00 H new ATOM 0 HA HIS A 29 2.020 4.953 2.547 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.119 3.674 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.318 4.565 0.705 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.912 3.667 -1.677 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.716 0.241 0.056 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.165 1.426 -2.128 1.00 0.00 H new ATOM 412 N LYS A 30 2.242 6.423 -0.344 1.00 0.00 N ATOM 413 CA LYS A 30 3.138 6.730 -1.452 1.00 0.00 C ATOM 414 C LYS A 30 4.403 7.423 -0.953 1.00 0.00 C ATOM 415 O LYS A 30 5.469 7.298 -1.554 1.00 0.00 O ATOM 416 CB LYS A 30 2.429 7.617 -2.478 1.00 0.00 C ATOM 417 CG LYS A 30 1.594 6.840 -3.481 1.00 0.00 C ATOM 418 CD LYS A 30 1.335 7.651 -4.739 1.00 0.00 C ATOM 419 CE LYS A 30 0.590 6.836 -5.784 1.00 0.00 C ATOM 420 NZ LYS A 30 1.510 5.969 -6.572 1.00 0.00 N ATOM 0 H LYS A 30 1.405 7.005 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 30 3.422 5.791 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.786 8.323 -1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.174 8.203 -3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.107 5.915 -3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.644 6.560 -3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.755 8.539 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.283 7.996 -5.153 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.161 6.217 -5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.059 7.508 -6.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.963 5.430 -7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.212 6.561 -7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.998 5.310 -5.933 1.00 0.00 H new ATOM 434 N GLY A 31 4.276 8.153 0.151 1.00 0.00 N ATOM 435 CA GLY A 31 5.416 8.853 0.713 1.00 0.00 C ATOM 436 C GLY A 31 6.591 7.931 0.973 1.00 0.00 C ATOM 437 O GLY A 31 7.747 8.331 0.829 1.00 0.00 O ATOM 0 H GLY A 31 3.404 8.272 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.724 9.646 0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.120 9.332 1.646 1.00 0.00 H new ATOM 441 N VAL A 32 6.297 6.694 1.359 1.00 0.00 N ATOM 442 CA VAL A 32 7.338 5.713 1.641 1.00 0.00 C ATOM 443 C VAL A 32 8.293 5.571 0.461 1.00 0.00 C ATOM 444 O VAL A 32 9.481 5.301 0.639 1.00 0.00 O ATOM 445 CB VAL A 32 6.736 4.334 1.969 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.554 4.479 2.916 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.323 3.616 0.693 1.00 0.00 C ATOM 0 H VAL A 32 5.346 6.347 1.484 1.00 0.00 H new ATOM 0 HA VAL A 32 7.889 6.076 2.509 1.00 0.00 H new ATOM 0 HB VAL A 32 7.497 3.733 2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.142 3.494 3.136 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.885 4.949 3.842 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.787 5.097 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.900 2.643 0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.578 4.211 0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.195 3.478 0.054 1.00 0.00 H new ATOM 457 N HIS A 33 7.766 5.754 -0.746 1.00 0.00 N ATOM 458 CA HIS A 33 8.571 5.648 -1.957 1.00 0.00 C ATOM 459 C HIS A 33 9.158 7.003 -2.340 1.00 0.00 C ATOM 460 O HIS A 33 10.374 7.152 -2.466 1.00 0.00 O ATOM 461 CB HIS A 33 7.729 5.100 -3.109 1.00 0.00 C ATOM 462 CG HIS A 33 6.837 3.964 -2.711 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.488 3.860 -2.698 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.318 2.753 -2.259 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.180 2.601 -2.244 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.302 1.953 -1.987 1.00 0.00 N flip ATOM 0 H HIS A 33 6.784 5.977 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 33 9.392 4.959 -1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.118 5.905 -3.517 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.393 4.768 -3.907 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.361 2.498 -2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.183 2.205 -2.118 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.372 0.997 -1.638 1.00 0.00 H new