USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, 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 12 CYS SG : rot 30:sc= -1.3 USER MOD Set 1.2: A 15 CYS SG : rot -138:sc= -0.968 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -4.4! C(o=-13!,f=-18!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6! C(o=-13!,f=-19!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.88 K(o=-1.9,f=-0.04) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -135:sc= -0.328 (180deg=-2.08!) USER MOD Single : A 23 HIS : no HD1:sc= -4.13 K(o=-4.1,f=-4.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.135 K(o=-0.13,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.226 -5.754 -1.195 1.00 0.00 N ATOM 108 CA PHE A 10 -7.153 -4.976 -1.803 1.00 0.00 C ATOM 109 C PHE A 10 -5.789 -5.452 -1.312 1.00 0.00 C ATOM 110 O PHE A 10 -5.454 -5.307 -0.136 1.00 0.00 O ATOM 111 CB PHE A 10 -7.331 -3.489 -1.487 1.00 0.00 C ATOM 112 CG PHE A 10 -8.259 -2.782 -2.433 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.628 -2.791 -2.218 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.762 -2.107 -3.536 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.484 -2.142 -3.087 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.614 -1.455 -4.409 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.976 -1.472 -4.183 1.00 0.00 C ATOM 0 HA PHE A 10 -7.201 -5.120 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.712 -3.385 -0.471 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.357 -3.001 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -10.030 -3.311 -1.361 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.697 -2.090 -3.716 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.549 -2.159 -2.910 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.215 -0.933 -5.266 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.643 -0.962 -4.862 1.00 0.00 H new ATOM 127 N THR A 11 -5.006 -6.023 -2.222 1.00 0.00 N ATOM 128 CA THR A 11 -3.680 -6.523 -1.883 1.00 0.00 C ATOM 129 C THR A 11 -2.631 -5.424 -2.002 1.00 0.00 C ATOM 130 O THR A 11 -2.785 -4.486 -2.785 1.00 0.00 O ATOM 131 CB THR A 11 -3.276 -7.702 -2.789 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.390 -8.583 -2.972 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.109 -8.471 -2.187 1.00 0.00 C ATOM 0 H THR A 11 -5.268 -6.151 -3.200 1.00 0.00 H new ATOM 0 HA THR A 11 -3.727 -6.867 -0.850 1.00 0.00 H new ATOM 0 HB THR A 11 -2.968 -7.301 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.126 -9.329 -3.550 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.841 -9.299 -2.844 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.253 -7.805 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.395 -8.861 -1.210 1.00 0.00 H new ATOM 141 N CYS A 12 -1.562 -5.545 -1.221 1.00 0.00 N ATOM 142 CA CYS A 12 -0.486 -4.561 -1.238 1.00 0.00 C ATOM 143 C CYS A 12 0.741 -5.110 -1.961 1.00 0.00 C ATOM 144 O CYS A 12 1.301 -6.132 -1.564 1.00 0.00 O ATOM 145 CB CYS A 12 -0.113 -4.158 0.189 1.00 0.00 C ATOM 146 SG CYS A 12 1.041 -2.752 0.287 1.00 0.00 S ATOM 0 H CYS A 12 -1.418 -6.315 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.840 -3.681 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.023 -3.906 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.333 -5.016 0.693 1.00 0.00 H new ATOM 0 HG CYS A 12 0.860 -1.970 -0.735 1.00 0.00 H new ATOM 151 N GLU A 13 1.152 -4.424 -3.022 1.00 0.00 N ATOM 152 CA GLU A 13 2.312 -4.843 -3.799 1.00 0.00 C ATOM 153 C GLU A 13 3.604 -4.324 -3.173 1.00 0.00 C ATOM 154 O GLU A 13 4.581 -4.055 -3.871 1.00 0.00 O ATOM 155 CB GLU A 13 2.196 -4.344 -5.241 1.00 0.00 C ATOM 156 CG GLU A 13 2.360 -2.840 -5.379 1.00 0.00 C ATOM 157 CD GLU A 13 1.760 -2.303 -6.664 1.00 0.00 C ATOM 158 OE1 GLU A 13 0.546 -2.500 -6.880 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.505 -1.685 -7.454 1.00 0.00 O ATOM 0 H GLU A 13 0.699 -3.576 -3.363 1.00 0.00 H new ATOM 0 HA GLU A 13 2.341 -5.933 -3.800 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.951 -4.841 -5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.224 -4.633 -5.640 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.888 -2.347 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.420 -2.589 -5.345 1.00 0.00 H new ATOM 166 N TYR A 14 3.599 -4.186 -1.852 1.00 0.00 N ATOM 167 CA TYR A 14 4.768 -3.696 -1.130 1.00 0.00 C ATOM 168 C TYR A 14 5.177 -4.672 -0.031 1.00 0.00 C ATOM 169 O TYR A 14 6.364 -4.923 0.183 1.00 0.00 O ATOM 170 CB TYR A 14 4.481 -2.320 -0.526 1.00 0.00 C ATOM 171 CG TYR A 14 4.220 -1.248 -1.560 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.052 -1.249 -2.311 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.142 -0.233 -1.784 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.809 -0.271 -3.257 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.908 0.750 -2.726 1.00 0.00 C ATOM 176 CZ TYR A 14 3.740 0.726 -3.460 1.00 0.00 C ATOM 177 OH TYR A 14 3.502 1.702 -4.400 1.00 0.00 O ATOM 0 H TYR A 14 2.799 -4.406 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 14 5.592 -3.609 -1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.617 -2.395 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.328 -2.019 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.321 -2.028 -2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.058 -0.212 -1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.896 -0.287 -3.834 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.635 1.532 -2.887 1.00 0.00 H new ATOM 0 HH TYR A 14 4.255 2.329 -4.418 1.00 0.00 H new ATOM 187 N CYS A 15 4.186 -5.219 0.664 1.00 0.00 N ATOM 188 CA CYS A 15 4.440 -6.167 1.742 1.00 0.00 C ATOM 189 C CYS A 15 3.526 -7.384 1.623 1.00 0.00 C ATOM 190 O CYS A 15 3.436 -8.197 2.541 1.00 0.00 O ATOM 191 CB CYS A 15 4.236 -5.494 3.101 1.00 0.00 C ATOM 192 SG CYS A 15 2.583 -4.764 3.328 1.00 0.00 S ATOM 0 H CYS A 15 3.199 -5.022 0.500 1.00 0.00 H new ATOM 0 HA CYS A 15 5.474 -6.501 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.408 -6.228 3.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.986 -4.713 3.224 1.00 0.00 H new ATOM 0 HG CYS A 15 2.697 -3.602 3.900 1.00 0.00 H new ATOM 197 N ASN A 16 2.850 -7.500 0.484 1.00 0.00 N ATOM 198 CA ASN A 16 1.943 -8.616 0.244 1.00 0.00 C ATOM 199 C ASN A 16 0.858 -8.675 1.315 1.00 0.00 C ATOM 200 O ASN A 16 0.413 -9.754 1.706 1.00 0.00 O ATOM 201 CB ASN A 16 2.719 -9.935 0.217 1.00 0.00 C ATOM 202 CG ASN A 16 3.906 -9.887 -0.726 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.847 -10.404 -1.842 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.991 -9.266 -0.280 1.00 0.00 N ATOM 0 H ASN A 16 2.913 -6.835 -0.287 1.00 0.00 H new ATOM 0 HA ASN A 16 1.466 -8.462 -0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.067 -10.170 1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.050 -10.741 -0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.821 -9.203 -0.869 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.995 -8.852 0.652 1.00 0.00 H new ATOM 211 N LYS A 17 0.434 -7.506 1.784 1.00 0.00 N ATOM 212 CA LYS A 17 -0.601 -7.422 2.808 1.00 0.00 C ATOM 213 C LYS A 17 -1.955 -7.093 2.187 1.00 0.00 C ATOM 214 O LYS A 17 -2.063 -6.199 1.348 1.00 0.00 O ATOM 215 CB LYS A 17 -0.233 -6.362 3.848 1.00 0.00 C ATOM 216 CG LYS A 17 -1.073 -6.433 5.112 1.00 0.00 C ATOM 217 CD LYS A 17 -0.757 -5.285 6.056 1.00 0.00 C ATOM 218 CE LYS A 17 -1.545 -5.397 7.353 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.825 -6.212 8.370 1.00 0.00 N ATOM 0 H LYS A 17 0.791 -6.603 1.471 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.673 -8.393 3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.818 -6.475 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.345 -5.374 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.131 -6.409 4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.892 -7.382 5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.310 -5.277 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.988 -4.338 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.731 -4.400 7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.517 -5.846 7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.394 -6.265 9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.669 -7.171 7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.092 -5.770 8.583 1.00 0.00 H new ATOM 233 N VAL A 18 -2.986 -7.819 2.607 1.00 0.00 N ATOM 234 CA VAL A 18 -4.333 -7.602 2.093 1.00 0.00 C ATOM 235 C VAL A 18 -5.156 -6.750 3.053 1.00 0.00 C ATOM 236 O VAL A 18 -4.797 -6.587 4.220 1.00 0.00 O ATOM 237 CB VAL A 18 -5.064 -8.937 1.853 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.819 -9.432 0.436 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.624 -9.976 2.874 1.00 0.00 C ATOM 0 H VAL A 18 -2.914 -8.562 3.302 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.229 -7.077 1.143 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.135 -8.773 1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.343 -10.376 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.188 -8.694 -0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.750 -9.582 0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.150 -10.913 2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.550 -10.140 2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.856 -9.621 3.878 1.00 0.00 H new ATOM 249 N PHE A 19 -6.262 -6.209 2.555 1.00 0.00 N ATOM 250 CA PHE A 19 -7.137 -5.372 3.368 1.00 0.00 C ATOM 251 C PHE A 19 -8.601 -5.592 2.995 1.00 0.00 C ATOM 252 O PHE A 19 -8.911 -6.336 2.065 1.00 0.00 O ATOM 253 CB PHE A 19 -6.772 -3.896 3.196 1.00 0.00 C ATOM 254 CG PHE A 19 -5.330 -3.598 3.494 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.325 -4.074 2.667 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.980 -2.840 4.600 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.998 -3.800 2.939 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.654 -2.564 4.877 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.662 -3.044 4.045 1.00 0.00 C ATOM 0 H PHE A 19 -6.574 -6.335 1.592 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.999 -5.654 4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.994 -3.592 2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.402 -3.295 3.852 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.582 -4.665 1.801 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.752 -2.461 5.253 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.224 -4.177 2.287 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.394 -1.974 5.743 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.625 -2.829 4.259 1.00 0.00 H new ATOM 269 N LYS A 20 -9.496 -4.940 3.729 1.00 0.00 N ATOM 270 CA LYS A 20 -10.927 -5.062 3.477 1.00 0.00 C ATOM 271 C LYS A 20 -11.438 -3.879 2.660 1.00 0.00 C ATOM 272 O LYS A 20 -12.214 -4.051 1.719 1.00 0.00 O ATOM 273 CB LYS A 20 -11.693 -5.151 4.799 1.00 0.00 C ATOM 274 CG LYS A 20 -11.267 -6.320 5.671 1.00 0.00 C ATOM 275 CD LYS A 20 -12.417 -6.823 6.528 1.00 0.00 C ATOM 276 CE LYS A 20 -11.953 -7.886 7.513 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.097 -8.515 8.229 1.00 0.00 N ATOM 0 H LYS A 20 -9.256 -4.321 4.504 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.093 -5.975 2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.552 -4.224 5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.759 -5.236 4.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.900 -7.130 5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.440 -6.015 6.312 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.859 -5.989 7.073 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.197 -7.234 5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.391 -8.654 6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.273 -7.438 8.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.740 -9.233 8.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.619 -7.787 8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.733 -8.965 7.540 1.00 0.00 H new ATOM 291 N PHE A 21 -10.998 -2.680 3.025 1.00 0.00 N ATOM 292 CA PHE A 21 -11.411 -1.469 2.325 1.00 0.00 C ATOM 293 C PHE A 21 -10.259 -0.895 1.505 1.00 0.00 C ATOM 294 O PHE A 21 -9.090 -1.051 1.860 1.00 0.00 O ATOM 295 CB PHE A 21 -11.912 -0.423 3.323 1.00 0.00 C ATOM 296 CG PHE A 21 -13.095 -0.881 4.128 1.00 0.00 C ATOM 297 CD1 PHE A 21 -12.924 -1.708 5.226 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.377 -0.483 3.786 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.010 -2.131 5.968 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.467 -0.902 4.525 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.284 -1.728 5.617 1.00 0.00 C ATOM 0 H PHE A 21 -10.356 -2.520 3.801 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.222 -1.731 1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.100 -0.162 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.180 0.485 2.782 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -11.930 -2.026 5.505 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.526 0.162 2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -13.863 -2.776 6.822 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.461 -0.584 4.249 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.135 -2.058 6.195 1.00 0.00 H new ATOM 311 N LYS A 22 -10.597 -0.231 0.405 1.00 0.00 N ATOM 312 CA LYS A 22 -9.593 0.367 -0.467 1.00 0.00 C ATOM 313 C LYS A 22 -8.732 1.366 0.300 1.00 0.00 C ATOM 314 O LYS A 22 -7.511 1.222 0.370 1.00 0.00 O ATOM 315 CB LYS A 22 -10.267 1.063 -1.652 1.00 0.00 C ATOM 316 CG LYS A 22 -9.308 1.875 -2.506 1.00 0.00 C ATOM 317 CD LYS A 22 -9.981 2.382 -3.771 1.00 0.00 C ATOM 318 CE LYS A 22 -10.883 3.572 -3.484 1.00 0.00 C ATOM 319 NZ LYS A 22 -12.233 3.147 -3.021 1.00 0.00 N ATOM 0 H LYS A 22 -11.559 -0.093 0.096 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.950 -0.430 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.750 0.312 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.053 1.720 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.932 2.720 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.447 1.262 -2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.222 2.667 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.567 1.580 -4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.421 4.203 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.982 4.178 -4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.960 3.702 -3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.369 2.137 -3.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.314 3.305 -1.996 1.00 0.00 H new ATOM 333 N HIS A 23 -9.376 2.377 0.875 1.00 0.00 N ATOM 334 CA HIS A 23 -8.668 3.398 1.639 1.00 0.00 C ATOM 335 C HIS A 23 -7.708 2.760 2.639 1.00 0.00 C ATOM 336 O HIS A 23 -6.592 3.241 2.837 1.00 0.00 O ATOM 337 CB HIS A 23 -9.663 4.298 2.371 1.00 0.00 C ATOM 338 CG HIS A 23 -10.779 3.546 3.028 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.076 3.563 2.560 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.787 2.751 4.124 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.833 2.812 3.340 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.075 2.307 4.296 1.00 0.00 N ATOM 0 H HIS A 23 -10.386 2.511 0.826 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.088 4.003 0.942 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.130 4.875 3.127 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.084 5.012 1.663 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.938 2.511 4.747 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.892 2.640 3.217 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.394 1.688 5.041 1.00 0.00 H new ATOM 350 N SER A 24 -8.151 1.676 3.268 1.00 0.00 N ATOM 351 CA SER A 24 -7.333 0.975 4.251 1.00 0.00 C ATOM 352 C SER A 24 -5.918 0.756 3.724 1.00 0.00 C ATOM 353 O SER A 24 -4.936 1.002 4.426 1.00 0.00 O ATOM 354 CB SER A 24 -7.970 -0.369 4.610 1.00 0.00 C ATOM 355 OG SER A 24 -7.659 -0.740 5.942 1.00 0.00 O ATOM 0 H SER A 24 -9.071 1.264 3.114 1.00 0.00 H new ATOM 0 HA SER A 24 -7.276 1.593 5.147 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.052 -0.306 4.489 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.617 -1.138 3.923 1.00 0.00 H new ATOM 0 HG SER A 24 -8.079 -1.601 6.148 1.00 0.00 H new ATOM 361 N LEU A 25 -5.821 0.293 2.483 1.00 0.00 N ATOM 362 CA LEU A 25 -4.527 0.040 1.859 1.00 0.00 C ATOM 363 C LEU A 25 -3.818 1.349 1.525 1.00 0.00 C ATOM 364 O LEU A 25 -2.697 1.590 1.971 1.00 0.00 O ATOM 365 CB LEU A 25 -4.704 -0.796 0.591 1.00 0.00 C ATOM 366 CG LEU A 25 -3.526 -0.795 -0.384 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.312 -1.462 0.246 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.906 -1.493 -1.681 1.00 0.00 C ATOM 0 H LEU A 25 -6.623 0.085 1.889 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.912 -0.514 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.906 -1.826 0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.587 -0.436 0.063 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.270 0.239 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.483 -1.452 -0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.026 -0.920 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.556 -2.492 0.505 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.055 -1.483 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.189 -2.524 -1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.746 -0.973 -2.141 1.00 0.00 H new ATOM 380 N GLN A 26 -4.482 2.191 0.739 1.00 0.00 N ATOM 381 CA GLN A 26 -3.916 3.476 0.347 1.00 0.00 C ATOM 382 C GLN A 26 -3.271 4.174 1.540 1.00 0.00 C ATOM 383 O GLN A 26 -2.156 4.684 1.445 1.00 0.00 O ATOM 384 CB GLN A 26 -4.998 4.371 -0.259 1.00 0.00 C ATOM 385 CG GLN A 26 -5.344 4.019 -1.697 1.00 0.00 C ATOM 386 CD GLN A 26 -4.315 4.529 -2.686 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.217 3.983 -2.795 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.666 5.583 -3.415 1.00 0.00 N ATOM 0 H GLN A 26 -5.411 2.006 0.362 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.146 3.291 -0.402 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.899 4.301 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.665 5.408 -0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.428 2.936 -1.792 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.319 4.438 -1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.587 6.004 -3.292 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.015 5.971 -4.098 1.00 0.00 H new ATOM 397 N ALA A 27 -3.982 4.193 2.663 1.00 0.00 N ATOM 398 CA ALA A 27 -3.479 4.827 3.875 1.00 0.00 C ATOM 399 C ALA A 27 -2.242 4.106 4.399 1.00 0.00 C ATOM 400 O ALA A 27 -1.300 4.737 4.880 1.00 0.00 O ATOM 401 CB ALA A 27 -4.564 4.861 4.942 1.00 0.00 C ATOM 0 H ALA A 27 -4.908 3.776 2.758 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.194 5.850 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.175 5.337 5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.419 5.427 4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.876 3.843 5.176 1.00 0.00 H new ATOM 407 N HIS A 28 -2.250 2.780 4.303 1.00 0.00 N ATOM 408 CA HIS A 28 -1.127 1.973 4.767 1.00 0.00 C ATOM 409 C HIS A 28 0.147 2.324 4.005 1.00 0.00 C ATOM 410 O HIS A 28 1.198 2.553 4.604 1.00 0.00 O ATOM 411 CB HIS A 28 -1.439 0.485 4.604 1.00 0.00 C ATOM 412 CG HIS A 28 -0.219 -0.372 4.468 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.558 -0.751 5.543 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.358 -0.925 3.376 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.560 -1.499 5.117 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.461 -1.620 3.805 1.00 0.00 N ATOM 0 H HIS A 28 -3.021 2.242 3.908 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.968 2.190 5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.016 0.147 5.465 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.068 0.349 3.725 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.386 -0.494 6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.014 -0.836 2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.329 -1.937 5.736 1.00 0.00 H new ATOM 424 N LEU A 29 0.046 2.365 2.681 1.00 0.00 N ATOM 425 CA LEU A 29 1.190 2.688 1.836 1.00 0.00 C ATOM 426 C LEU A 29 2.005 3.829 2.436 1.00 0.00 C ATOM 427 O LEU A 29 3.198 3.964 2.161 1.00 0.00 O ATOM 428 CB LEU A 29 0.720 3.065 0.430 1.00 0.00 C ATOM 429 CG LEU A 29 -0.318 2.138 -0.202 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.690 2.624 -1.595 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.204 0.710 -0.256 1.00 0.00 C ATOM 0 H LEU A 29 -0.817 2.179 2.169 1.00 0.00 H new ATOM 0 HA LEU A 29 1.826 1.805 1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.305 4.072 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.591 3.102 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.215 2.153 0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.430 1.952 -2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.107 3.629 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.200 2.640 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.548 0.064 -0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.116 0.678 -0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.419 0.363 0.755 1.00 0.00 H new ATOM 443 N ARG A 30 1.354 4.646 3.257 1.00 0.00 N ATOM 444 CA ARG A 30 2.019 5.775 3.897 1.00 0.00 C ATOM 445 C ARG A 30 3.298 5.327 4.598 1.00 0.00 C ATOM 446 O ARG A 30 4.331 5.991 4.509 1.00 0.00 O ATOM 447 CB ARG A 30 1.081 6.443 4.903 1.00 0.00 C ATOM 448 CG ARG A 30 0.006 7.303 4.257 1.00 0.00 C ATOM 449 CD ARG A 30 -0.524 8.351 5.222 1.00 0.00 C ATOM 450 NE ARG A 30 0.363 9.507 5.316 1.00 0.00 N ATOM 451 CZ ARG A 30 0.395 10.327 6.360 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.407 10.118 7.395 1.00 0.00 N ATOM 453 NH2 ARG A 30 1.230 11.358 6.371 1.00 0.00 N ATOM 0 H ARG A 30 0.367 4.548 3.495 1.00 0.00 H new ATOM 0 HA ARG A 30 2.283 6.495 3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.603 5.673 5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.670 7.061 5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.414 7.794 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.814 6.669 3.920 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.512 8.677 4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.645 7.906 6.210 1.00 0.00 H new ATOM 0 HE ARG A 30 0.993 9.695 4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.050 9.326 7.390 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.381 10.749 8.196 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.849 11.522 5.577 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.253 11.987 7.174 1.00 0.00 H new ATOM 467 N ILE A 31 3.221 4.198 5.294 1.00 0.00 N ATOM 468 CA ILE A 31 4.372 3.661 6.009 1.00 0.00 C ATOM 469 C ILE A 31 5.416 3.117 5.040 1.00 0.00 C ATOM 470 O ILE A 31 6.598 3.025 5.372 1.00 0.00 O ATOM 471 CB ILE A 31 3.958 2.542 6.983 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.464 1.319 6.208 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.884 3.041 7.938 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.716 0.009 6.922 1.00 0.00 C ATOM 0 H ILE A 31 2.373 3.637 5.378 1.00 0.00 H new ATOM 0 HA ILE A 31 4.803 4.485 6.578 1.00 0.00 H new ATOM 0 HB ILE A 31 4.829 2.250 7.569 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.395 1.423 6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.954 1.293 5.235 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.602 2.239 8.620 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.269 3.885 8.510 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.010 3.358 7.369 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.340 -0.814 6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.787 -0.118 7.083 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.203 0.014 7.884 1.00 0.00 H new ATOM 486 N HIS A 32 4.972 2.759 3.840 1.00 0.00 N ATOM 487 CA HIS A 32 5.868 2.225 2.821 1.00 0.00 C ATOM 488 C HIS A 32 6.720 3.335 2.212 1.00 0.00 C ATOM 489 O HIS A 32 7.931 3.184 2.049 1.00 0.00 O ATOM 490 CB HIS A 32 5.067 1.521 1.725 1.00 0.00 C ATOM 491 CG HIS A 32 4.841 0.065 1.990 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.867 -0.824 2.236 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.698 -0.658 2.048 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.365 -2.030 2.433 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.050 -1.956 2.324 1.00 0.00 N ATOM 0 H HIS A 32 3.997 2.829 3.549 1.00 0.00 H new ATOM 0 HA HIS A 32 6.530 1.502 3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.102 2.016 1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.591 1.632 0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.695 -0.283 1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.932 -2.924 2.647 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.402 -2.737 2.428 1.00 0.00 H new