USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 184 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 120:sc= 0.162 USER MOD Set 1.2: A 16 CYS SG : rot -45:sc= -0.322 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.456 X(o=-1.3,f=-1.6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.678 K(o=-1.3,f=-2.9) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.16) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0241 K(o=-0.024,f=-1.5) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.213 K(o=-0.21,f=-0.74) USER MOD Single : A 32 THR OG1 : rot -77:sc= 0.967 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.266 10.925 4.601 1.00 0.00 N ATOM 96 CA PRO A 10 1.764 10.636 3.253 1.00 0.00 C ATOM 97 C PRO A 10 2.194 9.181 3.094 1.00 0.00 C ATOM 98 O PRO A 10 2.619 8.764 2.016 1.00 0.00 O ATOM 99 CB PRO A 10 2.971 11.568 3.113 1.00 0.00 C ATOM 100 CG PRO A 10 3.425 11.811 4.511 1.00 0.00 C ATOM 101 CD PRO A 10 2.184 11.792 5.359 1.00 0.00 C ATOM 0 HA PRO A 10 0.998 10.791 2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.758 11.109 2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.697 12.500 2.618 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.129 11.043 4.832 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.939 12.769 4.593 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.383 11.394 6.354 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.773 12.793 5.493 1.00 0.00 H new ATOM 109 N TYR A 11 2.080 8.414 4.172 1.00 0.00 N ATOM 110 CA TYR A 11 2.459 7.006 4.152 1.00 0.00 C ATOM 111 C TYR A 11 1.500 6.173 4.997 1.00 0.00 C ATOM 112 O TYR A 11 1.321 6.430 6.187 1.00 0.00 O ATOM 113 CB TYR A 11 3.890 6.834 4.664 1.00 0.00 C ATOM 114 CG TYR A 11 4.811 7.969 4.279 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.164 8.183 2.952 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.331 8.826 5.241 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.006 9.218 2.595 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.173 9.864 4.893 1.00 0.00 C ATOM 119 CZ TYR A 11 6.508 10.056 3.569 1.00 0.00 C ATOM 120 OH TYR A 11 7.347 11.089 3.218 1.00 0.00 O ATOM 0 H TYR A 11 1.728 8.743 5.071 1.00 0.00 H new ATOM 0 HA TYR A 11 2.405 6.655 3.121 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.870 6.746 5.750 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.296 5.900 4.276 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.773 7.529 2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.072 8.678 6.279 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.270 9.370 1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.567 10.522 5.654 1.00 0.00 H new ATOM 0 HH TYR A 11 7.610 11.584 4.022 1.00 0.00 H new ATOM 130 N GLU A 12 0.888 5.172 4.372 1.00 0.00 N ATOM 131 CA GLU A 12 -0.052 4.300 5.066 1.00 0.00 C ATOM 132 C GLU A 12 0.007 2.881 4.507 1.00 0.00 C ATOM 133 O GLU A 12 0.312 2.677 3.332 1.00 0.00 O ATOM 134 CB GLU A 12 -1.476 4.848 4.945 1.00 0.00 C ATOM 135 CG GLU A 12 -2.531 3.942 5.555 1.00 0.00 C ATOM 136 CD GLU A 12 -3.803 4.686 5.913 1.00 0.00 C ATOM 137 OE1 GLU A 12 -3.706 5.851 6.353 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.896 4.103 5.752 1.00 0.00 O ATOM 0 H GLU A 12 1.026 4.945 3.387 1.00 0.00 H new ATOM 0 HA GLU A 12 0.230 4.270 6.118 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.523 5.823 5.429 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.708 5.003 3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.768 3.142 4.853 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.126 3.471 6.450 1.00 0.00 H new ATOM 145 N CYS A 13 -0.286 1.904 5.358 1.00 0.00 N ATOM 146 CA CYS A 13 -0.266 0.504 4.952 1.00 0.00 C ATOM 147 C CYS A 13 -1.537 0.140 4.190 1.00 0.00 C ATOM 148 O CYS A 13 -2.555 0.823 4.298 1.00 0.00 O ATOM 149 CB CYS A 13 -0.115 -0.402 6.175 1.00 0.00 C ATOM 150 SG CYS A 13 0.211 -2.149 5.772 1.00 0.00 S ATOM 0 H CYS A 13 -0.540 2.056 6.334 1.00 0.00 H new ATOM 0 HA CYS A 13 0.588 0.356 4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.699 -0.025 6.794 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.025 -0.342 6.773 1.00 0.00 H new ATOM 0 HG CYS A 13 1.350 -2.507 6.285 1.00 0.00 H new ATOM 155 N SER A 14 -1.469 -0.941 3.419 1.00 0.00 N ATOM 156 CA SER A 14 -2.612 -1.394 2.636 1.00 0.00 C ATOM 157 C SER A 14 -3.217 -2.658 3.239 1.00 0.00 C ATOM 158 O SER A 14 -4.401 -2.941 3.055 1.00 0.00 O ATOM 159 CB SER A 14 -2.194 -1.656 1.188 1.00 0.00 C ATOM 160 OG SER A 14 -3.311 -1.602 0.316 1.00 0.00 O ATOM 0 H SER A 14 -0.634 -1.519 3.320 1.00 0.00 H new ATOM 0 HA SER A 14 -3.366 -0.607 2.652 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.453 -0.918 0.881 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.719 -2.634 1.115 1.00 0.00 H new ATOM 0 HG SER A 14 -3.017 -1.771 -0.603 1.00 0.00 H new ATOM 166 N GLU A 15 -2.395 -3.415 3.960 1.00 0.00 N ATOM 167 CA GLU A 15 -2.848 -4.649 4.589 1.00 0.00 C ATOM 168 C GLU A 15 -3.741 -4.351 5.791 1.00 0.00 C ATOM 169 O GLU A 15 -4.902 -4.760 5.833 1.00 0.00 O ATOM 170 CB GLU A 15 -1.650 -5.494 5.027 1.00 0.00 C ATOM 171 CG GLU A 15 -0.909 -6.144 3.871 1.00 0.00 C ATOM 172 CD GLU A 15 -1.821 -6.969 2.983 1.00 0.00 C ATOM 173 OE1 GLU A 15 -2.339 -8.000 3.460 1.00 0.00 O ATOM 174 OE2 GLU A 15 -2.016 -6.583 1.812 1.00 0.00 O ATOM 0 H GLU A 15 -1.412 -3.195 4.122 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.429 -5.208 3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.956 -4.864 5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.994 -6.271 5.710 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.428 -5.371 3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.117 -6.782 4.264 1.00 0.00 H new ATOM 181 N CYS A 16 -3.190 -3.637 6.766 1.00 0.00 N ATOM 182 CA CYS A 16 -3.934 -3.284 7.970 1.00 0.00 C ATOM 183 C CYS A 16 -4.520 -1.880 7.855 1.00 0.00 C ATOM 184 O CYS A 16 -5.654 -1.634 8.265 1.00 0.00 O ATOM 185 CB CYS A 16 -3.026 -3.371 9.199 1.00 0.00 C ATOM 186 SG CYS A 16 -1.595 -2.245 9.147 1.00 0.00 S ATOM 0 H CYS A 16 -2.231 -3.291 6.747 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.754 -3.993 8.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.615 -3.151 10.089 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.666 -4.395 9.300 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.041 -2.302 7.972 1.00 0.00 H new ATOM 191 N GLY A 17 -3.739 -0.962 7.294 1.00 0.00 N ATOM 192 CA GLY A 17 -4.197 0.406 7.134 1.00 0.00 C ATOM 193 C GLY A 17 -3.560 1.351 8.134 1.00 0.00 C ATOM 194 O GLY A 17 -4.111 2.409 8.437 1.00 0.00 O ATOM 0 H GLY A 17 -2.797 -1.141 6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.971 0.746 6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.281 0.439 7.247 1.00 0.00 H new ATOM 198 N LYS A 18 -2.397 0.968 8.650 1.00 0.00 N ATOM 199 CA LYS A 18 -1.684 1.787 9.622 1.00 0.00 C ATOM 200 C LYS A 18 -0.979 2.954 8.938 1.00 0.00 C ATOM 201 O LYS A 18 -0.267 2.768 7.951 1.00 0.00 O ATOM 202 CB LYS A 18 -0.665 0.939 10.386 1.00 0.00 C ATOM 203 CG LYS A 18 -0.194 1.575 11.682 1.00 0.00 C ATOM 204 CD LYS A 18 0.419 0.546 12.617 1.00 0.00 C ATOM 205 CE LYS A 18 0.239 0.940 14.075 1.00 0.00 C ATOM 206 NZ LYS A 18 1.148 0.175 14.973 1.00 0.00 N ATOM 0 H LYS A 18 -1.928 0.094 8.411 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.414 2.188 10.326 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.107 -0.033 10.607 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.198 0.758 9.745 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.539 2.351 11.462 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.035 2.062 12.176 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.042 -0.426 12.442 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.481 0.439 12.396 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.430 2.007 14.189 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.795 0.767 14.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.995 0.473 15.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.949 -0.842 14.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.136 0.359 14.706 1.00 0.00 H new ATOM 220 N ALA A 19 -1.181 4.155 9.468 1.00 0.00 N ATOM 221 CA ALA A 19 -0.561 5.351 8.910 1.00 0.00 C ATOM 222 C ALA A 19 0.702 5.725 9.678 1.00 0.00 C ATOM 223 O ALA A 19 0.730 5.672 10.908 1.00 0.00 O ATOM 224 CB ALA A 19 -1.548 6.509 8.917 1.00 0.00 C ATOM 0 H ALA A 19 -1.769 4.326 10.283 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.277 5.136 7.880 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.072 7.395 8.498 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.420 6.248 8.317 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.860 6.715 9.941 1.00 0.00 H new ATOM 230 N PHE A 20 1.745 6.102 8.946 1.00 0.00 N ATOM 231 CA PHE A 20 3.012 6.483 9.560 1.00 0.00 C ATOM 232 C PHE A 20 3.460 7.858 9.073 1.00 0.00 C ATOM 233 O PHE A 20 3.509 8.117 7.871 1.00 0.00 O ATOM 234 CB PHE A 20 4.088 5.442 9.245 1.00 0.00 C ATOM 235 CG PHE A 20 3.671 4.034 9.560 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.844 3.333 8.698 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.106 3.412 10.720 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.459 2.036 8.985 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.724 2.116 11.011 1.00 0.00 C ATOM 240 CZ PHE A 20 2.899 1.428 10.144 1.00 0.00 C ATOM 0 H PHE A 20 1.738 6.152 7.927 1.00 0.00 H new ATOM 0 HA PHE A 20 2.866 6.529 10.639 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.347 5.508 8.188 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.989 5.680 9.810 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.496 3.805 7.791 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.750 3.946 11.403 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.815 1.500 8.304 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.071 1.641 11.917 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.598 0.416 10.372 1.00 0.00 H new ATOM 250 N ASN A 21 3.786 8.735 10.016 1.00 0.00 N ATOM 251 CA ASN A 21 4.229 10.085 9.684 1.00 0.00 C ATOM 252 C ASN A 21 5.378 10.049 8.682 1.00 0.00 C ATOM 253 O ASN A 21 5.410 10.828 7.730 1.00 0.00 O ATOM 254 CB ASN A 21 4.664 10.827 10.950 1.00 0.00 C ATOM 255 CG ASN A 21 4.808 12.319 10.724 1.00 0.00 C ATOM 256 OD1 ASN A 21 4.035 13.116 11.256 1.00 0.00 O ATOM 257 ND2 ASN A 21 5.802 12.704 9.932 1.00 0.00 N ATOM 0 H ASN A 21 3.752 8.536 11.016 1.00 0.00 H new ATOM 0 HA ASN A 21 3.391 10.615 9.230 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.934 10.651 11.740 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.614 10.421 11.297 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.949 13.696 9.743 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.418 12.008 9.512 1.00 0.00 H new ATOM 264 N ARG A 22 6.320 9.138 8.903 1.00 0.00 N ATOM 265 CA ARG A 22 7.472 9.000 8.020 1.00 0.00 C ATOM 266 C ARG A 22 7.305 7.801 7.092 1.00 0.00 C ATOM 267 O ARG A 22 6.533 6.884 7.376 1.00 0.00 O ATOM 268 CB ARG A 22 8.755 8.849 8.840 1.00 0.00 C ATOM 269 CG ARG A 22 9.132 10.100 9.616 1.00 0.00 C ATOM 270 CD ARG A 22 10.370 9.874 10.470 1.00 0.00 C ATOM 271 NE ARG A 22 10.545 10.925 11.469 1.00 0.00 N ATOM 272 CZ ARG A 22 11.298 10.788 12.555 1.00 0.00 C ATOM 273 NH1 ARG A 22 11.941 9.651 12.781 1.00 0.00 N ATOM 274 NH2 ARG A 22 11.408 11.789 13.418 1.00 0.00 N ATOM 0 H ARG A 22 6.308 8.484 9.686 1.00 0.00 H new ATOM 0 HA ARG A 22 7.542 9.902 7.412 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.634 8.021 9.538 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.575 8.585 8.171 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.313 10.920 8.921 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.299 10.399 10.252 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.294 8.908 10.969 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.250 9.833 9.829 1.00 0.00 H new ATOM 0 HE ARG A 22 10.063 11.812 11.325 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.858 8.878 12.120 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.518 9.549 13.616 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.914 12.665 13.248 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.986 11.683 14.251 1.00 0.00 H new ATOM 288 N LYS A 23 8.033 7.813 5.980 1.00 0.00 N ATOM 289 CA LYS A 23 7.968 6.728 5.009 1.00 0.00 C ATOM 290 C LYS A 23 8.654 5.476 5.546 1.00 0.00 C ATOM 291 O LYS A 23 8.068 4.393 5.562 1.00 0.00 O ATOM 292 CB LYS A 23 8.618 7.154 3.691 1.00 0.00 C ATOM 293 CG LYS A 23 8.157 6.341 2.494 1.00 0.00 C ATOM 294 CD LYS A 23 9.107 6.493 1.318 1.00 0.00 C ATOM 295 CE LYS A 23 8.810 5.477 0.226 1.00 0.00 C ATOM 296 NZ LYS A 23 7.649 5.886 -0.612 1.00 0.00 N ATOM 0 H LYS A 23 8.676 8.564 5.729 1.00 0.00 H new ATOM 0 HA LYS A 23 6.918 6.497 4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.398 8.206 3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.700 7.066 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.086 5.290 2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.157 6.660 2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.025 7.501 0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.134 6.370 1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.690 5.356 -0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.607 4.506 0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.479 5.167 -1.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.804 5.977 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.852 6.800 -1.065 1.00 0.00 H new ATOM 310 N ASP A 24 9.898 5.631 5.985 1.00 0.00 N ATOM 311 CA ASP A 24 10.664 4.514 6.525 1.00 0.00 C ATOM 312 C ASP A 24 9.841 3.734 7.547 1.00 0.00 C ATOM 313 O ASP A 24 9.816 2.504 7.529 1.00 0.00 O ATOM 314 CB ASP A 24 11.956 5.017 7.170 1.00 0.00 C ATOM 315 CG ASP A 24 13.048 3.965 7.177 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.113 3.184 8.149 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.837 3.923 6.210 1.00 0.00 O ATOM 0 H ASP A 24 10.398 6.520 5.977 1.00 0.00 H new ATOM 0 HA ASP A 24 10.915 3.846 5.701 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.308 5.898 6.633 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.750 5.329 8.194 1.00 0.00 H new ATOM 322 N GLN A 25 9.170 4.460 8.436 1.00 0.00 N ATOM 323 CA GLN A 25 8.348 3.835 9.466 1.00 0.00 C ATOM 324 C GLN A 25 7.360 2.849 8.850 1.00 0.00 C ATOM 325 O GLN A 25 7.134 1.764 9.387 1.00 0.00 O ATOM 326 CB GLN A 25 7.593 4.902 10.261 1.00 0.00 C ATOM 327 CG GLN A 25 8.472 5.670 11.235 1.00 0.00 C ATOM 328 CD GLN A 25 8.848 4.851 12.453 1.00 0.00 C ATOM 329 OE1 GLN A 25 8.434 3.700 12.594 1.00 0.00 O ATOM 330 NE2 GLN A 25 9.637 5.441 13.344 1.00 0.00 N ATOM 0 H GLN A 25 9.179 5.480 8.464 1.00 0.00 H new ATOM 0 HA GLN A 25 9.007 3.287 10.140 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.135 5.605 9.566 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.783 4.426 10.813 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.380 5.991 10.724 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.951 6.572 11.555 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.957 6.397 13.188 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.923 4.938 14.184 1.00 0.00 H new ATOM 339 N LEU A 26 6.774 3.233 7.722 1.00 0.00 N ATOM 340 CA LEU A 26 5.810 2.382 7.033 1.00 0.00 C ATOM 341 C LEU A 26 6.508 1.212 6.348 1.00 0.00 C ATOM 342 O LEU A 26 6.084 0.063 6.477 1.00 0.00 O ATOM 343 CB LEU A 26 5.026 3.197 6.002 1.00 0.00 C ATOM 344 CG LEU A 26 4.205 2.393 4.994 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.064 1.669 5.692 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.670 3.301 3.896 1.00 0.00 C ATOM 0 H LEU A 26 6.949 4.128 7.265 1.00 0.00 H new ATOM 0 HA LEU A 26 5.118 1.984 7.775 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.353 3.868 6.535 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.729 3.822 5.451 1.00 0.00 H new ATOM 0 HG LEU A 26 4.856 1.648 4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.490 1.102 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.469 0.989 6.441 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.414 2.397 6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.088 2.711 3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.035 4.069 4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.504 3.773 3.376 1.00 0.00 H new ATOM 358 N ILE A 27 7.580 1.511 5.623 1.00 0.00 N ATOM 359 CA ILE A 27 8.338 0.483 4.921 1.00 0.00 C ATOM 360 C ILE A 27 8.804 -0.607 5.880 1.00 0.00 C ATOM 361 O ILE A 27 8.601 -1.795 5.631 1.00 0.00 O ATOM 362 CB ILE A 27 9.564 1.079 4.204 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.127 2.153 3.205 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.351 -0.017 3.501 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.262 3.029 2.725 1.00 0.00 C ATOM 0 H ILE A 27 7.943 2.457 5.506 1.00 0.00 H new ATOM 0 HA ILE A 27 7.669 0.049 4.178 1.00 0.00 H new ATOM 0 HB ILE A 27 10.211 1.544 4.948 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.663 1.670 2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.365 2.780 3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.214 0.420 2.999 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.690 -0.749 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.714 -0.508 2.766 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.879 3.767 2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.712 3.540 3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.014 2.413 2.232 1.00 0.00 H new ATOM 377 N SER A 28 9.429 -0.194 6.978 1.00 0.00 N ATOM 378 CA SER A 28 9.926 -1.136 7.974 1.00 0.00 C ATOM 379 C SER A 28 8.785 -1.963 8.557 1.00 0.00 C ATOM 380 O SER A 28 8.947 -3.149 8.847 1.00 0.00 O ATOM 381 CB SER A 28 10.653 -0.389 9.095 1.00 0.00 C ATOM 382 OG SER A 28 11.100 -1.284 10.098 1.00 0.00 O ATOM 0 H SER A 28 9.603 0.786 7.200 1.00 0.00 H new ATOM 0 HA SER A 28 10.626 -1.811 7.482 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.503 0.154 8.682 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.985 0.352 9.535 1.00 0.00 H new ATOM 0 HG SER A 28 11.562 -0.782 10.802 1.00 0.00 H new ATOM 388 N HIS A 29 7.628 -1.330 8.724 1.00 0.00 N ATOM 389 CA HIS A 29 6.458 -2.007 9.272 1.00 0.00 C ATOM 390 C HIS A 29 5.970 -3.099 8.325 1.00 0.00 C ATOM 391 O HIS A 29 5.729 -4.232 8.741 1.00 0.00 O ATOM 392 CB HIS A 29 5.336 -1.001 9.531 1.00 0.00 C ATOM 393 CG HIS A 29 3.967 -1.609 9.498 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.455 -2.364 10.532 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.003 -1.569 8.549 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.235 -2.764 10.220 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.936 -2.294 9.022 1.00 0.00 N ATOM 0 H HIS A 29 7.476 -0.349 8.488 1.00 0.00 H new ATOM 0 HA HIS A 29 6.745 -2.471 10.216 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.494 -0.535 10.504 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.391 -0.208 8.785 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.061 -1.062 7.597 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.592 -3.372 10.839 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.056 -2.445 8.529 1.00 0.00 H new ATOM 405 N GLN A 30 5.826 -2.750 7.050 1.00 0.00 N ATOM 406 CA GLN A 30 5.365 -3.700 6.046 1.00 0.00 C ATOM 407 C GLN A 30 6.029 -5.060 6.238 1.00 0.00 C ATOM 408 O GLN A 30 5.383 -6.100 6.108 1.00 0.00 O ATOM 409 CB GLN A 30 5.657 -3.171 4.640 1.00 0.00 C ATOM 410 CG GLN A 30 4.742 -2.034 4.216 1.00 0.00 C ATOM 411 CD GLN A 30 5.092 -1.483 2.847 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.735 -2.156 2.041 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.669 -0.254 2.578 1.00 0.00 N ATOM 0 H GLN A 30 6.022 -1.816 6.689 1.00 0.00 H new ATOM 0 HA GLN A 30 4.288 -3.821 6.165 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.691 -2.829 4.597 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.561 -3.989 3.926 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.710 -2.386 4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.800 -1.232 4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.139 0.267 3.276 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.874 0.169 1.673 1.00 0.00 H new ATOM 422 N ARG A 31 7.321 -5.044 6.548 1.00 0.00 N ATOM 423 CA ARG A 31 8.072 -6.276 6.757 1.00 0.00 C ATOM 424 C ARG A 31 7.218 -7.319 7.472 1.00 0.00 C ATOM 425 O ARG A 31 7.277 -8.508 7.157 1.00 0.00 O ATOM 426 CB ARG A 31 9.338 -5.995 7.568 1.00 0.00 C ATOM 427 CG ARG A 31 10.311 -5.056 6.873 1.00 0.00 C ATOM 428 CD ARG A 31 11.729 -5.241 7.390 1.00 0.00 C ATOM 429 NE ARG A 31 12.219 -6.599 7.170 1.00 0.00 N ATOM 430 CZ ARG A 31 13.498 -6.943 7.270 1.00 0.00 C ATOM 431 NH1 ARG A 31 14.411 -6.034 7.584 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.867 -8.200 7.054 1.00 0.00 N ATOM 0 H ARG A 31 7.870 -4.191 6.660 1.00 0.00 H new ATOM 0 HA ARG A 31 8.354 -6.670 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.056 -5.566 8.529 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.843 -6.938 7.776 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.288 -5.237 5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.997 -4.024 7.030 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.391 -4.532 6.893 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.759 -5.013 8.455 1.00 0.00 H new ATOM 0 HE ARG A 31 11.542 -7.322 6.926 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.132 -5.067 7.750 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.392 -6.302 7.660 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.168 -8.902 6.811 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.849 -8.464 7.131 1.00 0.00 H new ATOM 446 N THR A 32 6.424 -6.866 8.437 1.00 0.00 N ATOM 447 CA THR A 32 5.559 -7.759 9.198 1.00 0.00 C ATOM 448 C THR A 32 4.626 -8.537 8.277 1.00 0.00 C ATOM 449 O THR A 32 4.591 -9.767 8.307 1.00 0.00 O ATOM 450 CB THR A 32 4.716 -6.982 10.227 1.00 0.00 C ATOM 451 OG1 THR A 32 3.863 -6.048 9.557 1.00 0.00 O ATOM 452 CG2 THR A 32 5.610 -6.245 11.212 1.00 0.00 C ATOM 0 H THR A 32 6.362 -5.885 8.710 1.00 0.00 H new ATOM 0 HA THR A 32 6.210 -8.457 9.725 1.00 0.00 H new ATOM 0 HB THR A 32 4.106 -7.697 10.779 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.386 -5.266 9.282 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.993 -5.704 11.929 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.237 -6.962 11.742 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.242 -5.540 10.672 1.00 0.00 H new ATOM 460 N HIS A 33 3.870 -7.812 7.458 1.00 0.00 N ATOM 461 CA HIS A 33 2.937 -8.435 6.527 1.00 0.00 C ATOM 462 C HIS A 33 3.677 -9.307 5.517 1.00 0.00 C ATOM 463 O HIS A 33 3.428 -10.508 5.419 1.00 0.00 O ATOM 464 CB HIS A 33 2.124 -7.367 5.795 1.00 0.00 C ATOM 465 CG HIS A 33 1.260 -6.545 6.703 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.264 -7.087 7.488 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.249 -5.215 6.949 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.323 -6.125 8.176 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.257 -4.979 7.868 1.00 0.00 N ATOM 0 H HIS A 33 3.886 -6.793 7.421 1.00 0.00 H new ATOM 0 HA HIS A 33 2.260 -9.068 7.100 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.806 -6.706 5.260 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.495 -7.850 5.047 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.900 -4.476 6.505 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.139 -6.253 8.872 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.008 -4.067 8.251 1.00 0.00 H new