USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 181 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 -172:sc= -0.41 USER MOD Set 1.2: A 18 CYS SG : rot -105:sc= 0.357 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.977 K(o=-2.3,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.31 K(o=-2.3,f=-7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.686 X(o=-0.69,f=-0.65) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.871! C(o=-2.3!,f=-0.87!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.14 F(o=-0.69,f=-0.14) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.398 K(o=-0.4,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.063 -3.579 -2.138 1.00 0.00 N ATOM 136 CA TYR A 13 -1.771 -2.934 -1.931 1.00 0.00 C ATOM 137 C TYR A 13 -0.667 -3.972 -1.756 1.00 0.00 C ATOM 138 O TYR A 13 -0.669 -4.743 -0.796 1.00 0.00 O ATOM 139 CB TYR A 13 -1.824 -2.018 -0.707 1.00 0.00 C ATOM 140 CG TYR A 13 -2.869 -0.931 -0.810 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.567 0.299 -1.381 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.160 -1.133 -0.336 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.518 1.296 -1.476 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.118 -0.143 -0.428 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.793 1.070 -0.999 1.00 0.00 C ATOM 146 OH TYR A 13 -5.744 2.060 -1.093 1.00 0.00 O ATOM 0 HA TYR A 13 -1.546 -2.336 -2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.025 -2.620 0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.846 -1.558 -0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.571 0.479 -1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.418 -2.081 0.112 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.265 2.247 -1.921 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.116 -0.317 -0.055 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.588 1.740 -0.712 1.00 0.00 H new ATOM 156 N LYS A 14 0.278 -3.985 -2.691 1.00 0.00 N ATOM 157 CA LYS A 14 1.391 -4.925 -2.642 1.00 0.00 C ATOM 158 C LYS A 14 2.685 -4.261 -3.098 1.00 0.00 C ATOM 159 O LYS A 14 2.683 -3.437 -4.014 1.00 0.00 O ATOM 160 CB LYS A 14 1.095 -6.145 -3.518 1.00 0.00 C ATOM 161 CG LYS A 14 2.160 -7.225 -3.438 1.00 0.00 C ATOM 162 CD LYS A 14 2.254 -8.012 -4.734 1.00 0.00 C ATOM 163 CE LYS A 14 3.160 -9.225 -4.585 1.00 0.00 C ATOM 164 NZ LYS A 14 3.066 -10.135 -5.759 1.00 0.00 N ATOM 0 H LYS A 14 0.295 -3.354 -3.492 1.00 0.00 H new ATOM 0 HA LYS A 14 1.514 -5.249 -1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.136 -6.570 -3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.994 -5.822 -4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.125 -6.770 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.931 -7.903 -2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.258 -8.335 -5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.635 -7.367 -5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.192 -8.895 -4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.891 -9.770 -3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.698 -10.949 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.087 -10.470 -5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.347 -9.622 -6.619 1.00 0.00 H new ATOM 178 N CYS A 15 3.790 -4.623 -2.456 1.00 0.00 N ATOM 179 CA CYS A 15 5.093 -4.063 -2.796 1.00 0.00 C ATOM 180 C CYS A 15 5.730 -4.831 -3.950 1.00 0.00 C ATOM 181 O CYS A 15 6.051 -6.012 -3.822 1.00 0.00 O ATOM 182 CB CYS A 15 6.017 -4.091 -1.578 1.00 0.00 C ATOM 183 SG CYS A 15 7.672 -3.392 -1.884 1.00 0.00 S ATOM 0 H CYS A 15 3.810 -5.303 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 15 4.946 -3.029 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.546 -3.539 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.126 -5.122 -1.242 1.00 0.00 H new ATOM 0 HG CYS A 15 8.432 -3.607 -0.851 1.00 0.00 H new ATOM 188 N ASN A 16 5.911 -4.151 -5.078 1.00 0.00 N ATOM 189 CA ASN A 16 6.510 -4.769 -6.256 1.00 0.00 C ATOM 190 C ASN A 16 8.033 -4.727 -6.177 1.00 0.00 C ATOM 191 O ASN A 16 8.718 -4.776 -7.198 1.00 0.00 O ATOM 192 CB ASN A 16 6.034 -4.063 -7.526 1.00 0.00 C ATOM 193 CG ASN A 16 6.458 -4.791 -8.787 1.00 0.00 C ATOM 194 OD1 ASN A 16 7.147 -4.231 -9.639 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.047 -6.048 -8.910 1.00 0.00 N ATOM 0 H ASN A 16 5.652 -3.172 -5.201 1.00 0.00 H new ATOM 0 HA ASN A 16 6.194 -5.812 -6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.947 -3.979 -7.506 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.431 -3.048 -7.545 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.301 -6.589 -9.736 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.477 -6.472 -8.178 1.00 0.00 H new ATOM 202 N GLU A 17 8.555 -4.636 -4.957 1.00 0.00 N ATOM 203 CA GLU A 17 9.997 -4.587 -4.746 1.00 0.00 C ATOM 204 C GLU A 17 10.501 -5.889 -4.129 1.00 0.00 C ATOM 205 O GLU A 17 11.576 -6.379 -4.477 1.00 0.00 O ATOM 206 CB GLU A 17 10.363 -3.407 -3.844 1.00 0.00 C ATOM 207 CG GLU A 17 11.741 -2.831 -4.123 1.00 0.00 C ATOM 208 CD GLU A 17 12.823 -3.893 -4.142 1.00 0.00 C ATOM 209 OE1 GLU A 17 13.003 -4.577 -3.112 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.491 -4.040 -5.187 1.00 0.00 O ATOM 0 H GLU A 17 8.001 -4.595 -4.101 1.00 0.00 H new ATOM 0 HA GLU A 17 10.476 -4.455 -5.716 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.618 -2.621 -3.968 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.317 -3.728 -2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.727 -2.314 -5.083 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.980 -2.087 -3.363 1.00 0.00 H new ATOM 217 N CYS A 18 9.718 -6.443 -3.210 1.00 0.00 N ATOM 218 CA CYS A 18 10.083 -7.686 -2.542 1.00 0.00 C ATOM 219 C CYS A 18 8.919 -8.672 -2.553 1.00 0.00 C ATOM 220 O CYS A 18 9.104 -9.866 -2.785 1.00 0.00 O ATOM 221 CB CYS A 18 10.516 -7.408 -1.101 1.00 0.00 C ATOM 222 SG CYS A 18 9.287 -6.488 -0.120 1.00 0.00 S ATOM 0 H CYS A 18 8.826 -6.050 -2.911 1.00 0.00 H new ATOM 0 HA CYS A 18 10.917 -8.129 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.724 -8.357 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.449 -6.845 -1.115 1.00 0.00 H new ATOM 0 HG CYS A 18 9.678 -5.256 0.021 1.00 0.00 H new ATOM 227 N GLY A 19 7.717 -8.163 -2.301 1.00 0.00 N ATOM 228 CA GLY A 19 6.539 -9.012 -2.287 1.00 0.00 C ATOM 229 C GLY A 19 5.791 -8.943 -0.971 1.00 0.00 C ATOM 230 O GLY A 19 5.523 -9.969 -0.346 1.00 0.00 O ATOM 0 H GLY A 19 7.537 -7.178 -2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.872 -8.716 -3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.836 -10.043 -2.479 1.00 0.00 H new ATOM 234 N LYS A 20 5.453 -7.730 -0.547 1.00 0.00 N ATOM 235 CA LYS A 20 4.731 -7.529 0.704 1.00 0.00 C ATOM 236 C LYS A 20 3.286 -7.119 0.439 1.00 0.00 C ATOM 237 O LYS A 20 2.967 -6.584 -0.623 1.00 0.00 O ATOM 238 CB LYS A 20 5.427 -6.463 1.553 1.00 0.00 C ATOM 239 CG LYS A 20 5.252 -6.667 3.048 1.00 0.00 C ATOM 240 CD LYS A 20 6.360 -7.531 3.627 1.00 0.00 C ATOM 241 CE LYS A 20 5.993 -9.006 3.591 1.00 0.00 C ATOM 242 NZ LYS A 20 6.975 -9.841 4.336 1.00 0.00 N ATOM 0 H LYS A 20 5.668 -6.870 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 20 4.728 -8.473 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.491 -6.460 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.038 -5.482 1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.244 -5.699 3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.286 -7.134 3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.280 -7.370 3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.558 -7.229 4.655 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.000 -9.144 4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.942 -9.342 2.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.689 -10.840 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.918 -9.730 3.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.005 -9.537 5.330 1.00 0.00 H new ATOM 256 N VAL A 21 2.416 -7.373 1.411 1.00 0.00 N ATOM 257 CA VAL A 21 1.005 -7.027 1.283 1.00 0.00 C ATOM 258 C VAL A 21 0.509 -6.278 2.515 1.00 0.00 C ATOM 259 O VAL A 21 0.761 -6.689 3.648 1.00 0.00 O ATOM 260 CB VAL A 21 0.137 -8.282 1.075 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.336 -7.907 1.003 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.568 -9.026 -0.180 1.00 0.00 C ATOM 0 H VAL A 21 2.663 -7.817 2.295 1.00 0.00 H new ATOM 0 HA VAL A 21 0.915 -6.382 0.409 1.00 0.00 H new ATOM 0 HB VAL A 21 0.277 -8.945 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.934 -8.807 0.856 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.634 -7.422 1.932 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.497 -7.224 0.169 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.056 -9.910 -0.311 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.459 -8.373 -1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.611 -9.329 -0.083 1.00 0.00 H new ATOM 272 N PHE A 22 -0.199 -5.177 2.285 1.00 0.00 N ATOM 273 CA PHE A 22 -0.731 -4.369 3.376 1.00 0.00 C ATOM 274 C PHE A 22 -2.229 -4.136 3.200 1.00 0.00 C ATOM 275 O PHE A 22 -2.800 -4.451 2.156 1.00 0.00 O ATOM 276 CB PHE A 22 0.000 -3.027 3.449 1.00 0.00 C ATOM 277 CG PHE A 22 1.495 -3.154 3.369 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.139 -3.157 2.143 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.256 -3.269 4.522 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.514 -3.273 2.066 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.631 -3.385 4.451 1.00 0.00 C ATOM 282 CZ PHE A 22 4.261 -3.388 3.222 1.00 0.00 C ATOM 0 H PHE A 22 -0.417 -4.824 1.353 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.572 -4.912 4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.347 -2.389 2.636 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.265 -2.528 4.381 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.560 -3.068 1.236 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.769 -3.268 5.486 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.004 -3.274 1.103 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.213 -3.473 5.356 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.336 -3.480 3.165 1.00 0.00 H new ATOM 292 N THR A 23 -2.860 -3.583 4.231 1.00 0.00 N ATOM 293 CA THR A 23 -4.291 -3.309 4.192 1.00 0.00 C ATOM 294 C THR A 23 -4.563 -1.852 3.836 1.00 0.00 C ATOM 295 O THR A 23 -5.583 -1.533 3.226 1.00 0.00 O ATOM 296 CB THR A 23 -4.961 -3.628 5.542 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.386 -3.587 5.404 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.521 -2.640 6.612 1.00 0.00 C ATOM 0 H THR A 23 -2.403 -3.316 5.103 1.00 0.00 H new ATOM 0 HA THR A 23 -4.715 -3.954 3.422 1.00 0.00 H new ATOM 0 HB THR A 23 -4.655 -4.629 5.847 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.804 -3.792 6.266 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.007 -2.886 7.556 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.439 -2.695 6.736 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.801 -1.630 6.312 1.00 0.00 H new ATOM 306 N GLN A 24 -3.643 -0.972 4.219 1.00 0.00 N ATOM 307 CA GLN A 24 -3.785 0.452 3.939 1.00 0.00 C ATOM 308 C GLN A 24 -2.720 0.921 2.953 1.00 0.00 C ATOM 309 O GLN A 24 -1.676 0.287 2.803 1.00 0.00 O ATOM 310 CB GLN A 24 -3.689 1.260 5.234 1.00 0.00 C ATOM 311 CG GLN A 24 -4.977 1.270 6.042 1.00 0.00 C ATOM 312 CD GLN A 24 -5.000 2.364 7.091 1.00 0.00 C ATOM 313 OE1 GLN A 24 -5.127 2.093 8.285 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.876 3.610 6.649 1.00 0.00 N ATOM 0 H GLN A 24 -2.792 -1.220 4.724 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.766 0.613 3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.887 0.851 5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.413 2.287 4.992 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.823 1.401 5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.104 0.303 6.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.773 3.789 5.650 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.884 4.388 7.308 1.00 0.00 H new ATOM 323 N ASN A 25 -2.992 2.036 2.282 1.00 0.00 N ATOM 324 CA ASN A 25 -2.057 2.590 1.310 1.00 0.00 C ATOM 325 C ASN A 25 -0.795 3.101 1.998 1.00 0.00 C ATOM 326 O ASN A 25 0.320 2.842 1.545 1.00 0.00 O ATOM 327 CB ASN A 25 -2.719 3.724 0.524 1.00 0.00 C ATOM 328 CG ASN A 25 -2.521 5.076 1.183 1.00 0.00 C ATOM 329 OD1 ASN A 25 -3.193 5.289 2.308 1.00 0.00 O flip ATOM 330 ND2 ASN A 25 -1.773 5.918 0.687 1.00 0.00 N flip ATOM 0 H ASN A 25 -3.852 2.573 2.394 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.775 1.795 0.620 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.308 3.751 -0.485 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.786 3.522 0.429 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.276 5.711 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.650 6.822 1.142 1.00 0.00 H new ATOM 337 N SER A 26 -0.979 3.829 3.095 1.00 0.00 N ATOM 338 CA SER A 26 0.144 4.380 3.844 1.00 0.00 C ATOM 339 C SER A 26 1.157 3.291 4.183 1.00 0.00 C ATOM 340 O SER A 26 2.366 3.490 4.056 1.00 0.00 O ATOM 341 CB SER A 26 -0.351 5.048 5.128 1.00 0.00 C ATOM 342 OG SER A 26 0.685 5.787 5.751 1.00 0.00 O ATOM 0 H SER A 26 -1.895 4.051 3.485 1.00 0.00 H new ATOM 0 HA SER A 26 0.634 5.127 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.186 5.710 4.899 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.725 4.289 5.816 1.00 0.00 H new ATOM 0 HG SER A 26 0.342 6.205 6.568 1.00 0.00 H new ATOM 348 N HIS A 27 0.655 2.138 4.615 1.00 0.00 N ATOM 349 CA HIS A 27 1.516 1.016 4.972 1.00 0.00 C ATOM 350 C HIS A 27 2.391 0.605 3.792 1.00 0.00 C ATOM 351 O HIS A 27 3.568 0.283 3.960 1.00 0.00 O ATOM 352 CB HIS A 27 0.674 -0.173 5.436 1.00 0.00 C ATOM 353 CG HIS A 27 -0.137 0.110 6.663 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.518 1.282 7.222 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.653 -0.883 7.469 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.251 0.980 8.344 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.318 -0.333 8.470 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.343 1.957 4.726 1.00 0.00 H new ATOM 0 HA HIS A 27 2.164 1.333 5.789 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.005 -0.471 4.629 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.332 -1.019 5.633 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.533 -1.944 7.307 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.699 1.699 9.014 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.801 -0.837 9.214 1.00 0.00 H new ATOM 365 N LEU A 28 1.808 0.616 2.598 1.00 0.00 N ATOM 366 CA LEU A 28 2.535 0.244 1.389 1.00 0.00 C ATOM 367 C LEU A 28 3.488 1.356 0.962 1.00 0.00 C ATOM 368 O LEU A 28 4.708 1.187 0.989 1.00 0.00 O ATOM 369 CB LEU A 28 1.554 -0.065 0.256 1.00 0.00 C ATOM 370 CG LEU A 28 2.162 -0.195 -1.141 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.089 -1.398 -1.210 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.066 -0.303 -2.191 1.00 0.00 C ATOM 0 H LEU A 28 0.835 0.878 2.441 1.00 0.00 H new ATOM 0 HA LEU A 28 3.122 -0.648 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.037 -0.995 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.800 0.722 0.231 1.00 0.00 H new ATOM 0 HG LEU A 28 2.748 0.701 -1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.512 -1.474 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.894 -1.279 -0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.527 -2.304 -0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.517 -0.395 -3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.453 -1.182 -1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.442 0.590 -2.158 1.00 0.00 H new ATOM 384 N THR A 29 2.925 2.494 0.571 1.00 0.00 N ATOM 385 CA THR A 29 3.724 3.634 0.140 1.00 0.00 C ATOM 386 C THR A 29 4.844 3.927 1.132 1.00 0.00 C ATOM 387 O THR A 29 5.937 4.336 0.744 1.00 0.00 O ATOM 388 CB THR A 29 2.858 4.897 -0.026 1.00 0.00 C ATOM 389 OG1 THR A 29 3.686 6.021 -0.345 1.00 0.00 O ATOM 390 CG2 THR A 29 2.072 5.185 1.245 1.00 0.00 C ATOM 0 H THR A 29 1.918 2.651 0.544 1.00 0.00 H new ATOM 0 HA THR A 29 4.156 3.370 -0.825 1.00 0.00 H new ATOM 0 HB THR A 29 2.153 4.723 -0.839 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.127 6.819 -0.450 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.468 6.081 1.104 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.421 4.340 1.469 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.764 5.340 2.073 1.00 0.00 H new ATOM 398 N ASN A 30 4.564 3.712 2.413 1.00 0.00 N ATOM 399 CA ASN A 30 5.550 3.953 3.461 1.00 0.00 C ATOM 400 C ASN A 30 6.596 2.842 3.490 1.00 0.00 C ATOM 401 O ASN A 30 7.795 3.107 3.582 1.00 0.00 O ATOM 402 CB ASN A 30 4.861 4.056 4.824 1.00 0.00 C ATOM 403 CG ASN A 30 5.819 4.463 5.926 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.810 3.780 6.187 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.527 5.581 6.580 1.00 0.00 N ATOM 0 H ASN A 30 3.664 3.372 2.751 1.00 0.00 H new ATOM 0 HA ASN A 30 6.053 4.895 3.243 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.050 4.782 4.764 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.411 3.095 5.074 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.135 5.905 7.332 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.695 6.116 6.330 1.00 0.00 H new ATOM 412 N HIS A 31 6.133 1.599 3.410 1.00 0.00 N ATOM 413 CA HIS A 31 7.028 0.448 3.426 1.00 0.00 C ATOM 414 C HIS A 31 8.231 0.682 2.517 1.00 0.00 C ATOM 415 O HIS A 31 9.378 0.591 2.954 1.00 0.00 O ATOM 416 CB HIS A 31 6.281 -0.812 2.987 1.00 0.00 C ATOM 417 CG HIS A 31 7.185 -1.921 2.543 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.841 -2.755 3.424 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.540 -2.332 1.303 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.561 -3.630 2.745 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.395 -3.395 1.455 1.00 0.00 N ATOM 0 H HIS A 31 5.144 1.363 3.333 1.00 0.00 H new ATOM 0 HA HIS A 31 7.386 0.312 4.446 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.665 -1.166 3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.604 -0.557 2.171 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.780 -2.704 4.441 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.212 -1.903 0.368 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.180 -4.405 3.171 1.00 0.00 H new ATOM 429 N TRP A 32 7.961 0.984 1.252 1.00 0.00 N ATOM 430 CA TRP A 32 9.021 1.231 0.282 1.00 0.00 C ATOM 431 C TRP A 32 10.214 1.914 0.942 1.00 0.00 C ATOM 432 O TRP A 32 11.366 1.620 0.620 1.00 0.00 O ATOM 433 CB TRP A 32 8.498 2.092 -0.869 1.00 0.00 C ATOM 434 CG TRP A 32 7.913 1.290 -1.992 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.759 0.559 -1.963 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.454 1.137 -3.308 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.551 -0.039 -3.182 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.577 0.300 -4.025 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.594 1.626 -3.952 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.806 -0.057 -5.351 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.820 1.271 -5.268 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.929 0.437 -5.957 1.00 0.00 C ATOM 0 H TRP A 32 7.017 1.064 0.874 1.00 0.00 H new ATOM 0 HA TRP A 32 9.349 0.269 -0.113 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.740 2.775 -0.487 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.313 2.704 -1.255 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.106 0.465 -1.108 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.761 -0.638 -3.421 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.286 2.270 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.121 -0.701 -5.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.698 1.643 -5.775 1.00 0.00 H new ATOM 0 HH2 TRP A 32 9.133 0.179 -6.986 1.00 0.00 H new ATOM 453 N ARG A 33 9.932 2.826 1.866 1.00 0.00 N ATOM 454 CA ARG A 33 10.983 3.551 2.570 1.00 0.00 C ATOM 455 C ARG A 33 12.065 2.596 3.063 1.00 0.00 C ATOM 456 O ARG A 33 13.255 2.821 2.839 1.00 0.00 O ATOM 457 CB ARG A 33 10.394 4.326 3.751 1.00 0.00 C ATOM 458 CG ARG A 33 9.538 5.510 3.335 1.00 0.00 C ATOM 459 CD ARG A 33 8.990 6.253 4.544 1.00 0.00 C ATOM 460 NE ARG A 33 10.055 6.802 5.379 1.00 0.00 N ATOM 461 CZ ARG A 33 9.870 7.224 6.624 1.00 0.00 C ATOM 462 NH1 ARG A 33 8.666 7.160 7.177 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.889 7.711 7.320 1.00 0.00 N ATOM 0 H ARG A 33 8.984 3.081 2.145 1.00 0.00 H new ATOM 0 HA ARG A 33 11.435 4.255 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.792 3.648 4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.207 4.681 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.130 6.192 2.725 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.712 5.163 2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.340 7.061 4.209 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.376 5.576 5.138 1.00 0.00 H new ATOM 0 HE ARG A 33 10.993 6.865 4.984 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.880 6.786 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.526 7.485 8.134 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.817 7.762 6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.745 8.035 8.276 1.00 0.00 H new ATOM 477 N ILE A 34 11.645 1.530 3.736 1.00 0.00 N ATOM 478 CA ILE A 34 12.578 0.541 4.261 1.00 0.00 C ATOM 479 C ILE A 34 13.593 0.126 3.201 1.00 0.00 C ATOM 480 O ILE A 34 14.757 -0.133 3.507 1.00 0.00 O ATOM 481 CB ILE A 34 11.843 -0.713 4.770 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.281 -1.514 3.594 1.00 0.00 C ATOM 483 CG2 ILE A 34 10.730 -0.321 5.730 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.237 -2.560 3.063 1.00 0.00 C ATOM 0 H ILE A 34 10.664 1.329 3.931 1.00 0.00 H new ATOM 0 HA ILE A 34 13.098 1.011 5.096 1.00 0.00 H new ATOM 0 HB ILE A 34 12.555 -1.341 5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.358 -2.002 3.906 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.022 -0.827 2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.220 -1.218 6.081 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.154 0.212 6.581 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.017 0.324 5.217 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.772 -3.089 2.231 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.152 -2.076 2.720 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.477 -3.269 3.855 1.00 0.00 H new ATOM 496 N HIS A 35 13.144 0.066 1.951 1.00 0.00 N ATOM 497 CA HIS A 35 14.013 -0.315 0.843 1.00 0.00 C ATOM 498 C HIS A 35 14.994 0.806 0.512 1.00 0.00 C ATOM 499 O HIS A 35 16.165 0.556 0.225 1.00 0.00 O ATOM 500 CB HIS A 35 13.180 -0.660 -0.391 1.00 0.00 C ATOM 501 CG HIS A 35 12.428 -1.950 -0.265 1.00 0.00 C ATOM 502 ND1 HIS A 35 13.048 -3.165 -0.063 1.00 0.00 N ATOM 503 CD2 HIS A 35 11.101 -2.208 -0.310 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.133 -4.116 0.008 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.943 -3.562 -0.139 1.00 0.00 N ATOM 0 H HIS A 35 12.183 0.276 1.680 1.00 0.00 H new ATOM 0 HA HIS A 35 14.582 -1.194 1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.472 0.147 -0.578 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.837 -0.715 -1.259 1.00 0.00 H new ATOM 0 HD1 HIS A 35 14.055 -3.307 0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.312 -1.484 -0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.326 -5.168 0.160 1.00 0.00 H new