USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 -170:sc= -1.45 USER MOD Set 1.2: A 15 CYS SG : rot -142:sc= -0.687 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -3.82! C(o=-9.8!,f=-16!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -3.83! C(o=-9.8!,f=-16!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0124 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.32) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= -0.378 (180deg=-1.35!) USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.0427 (180deg=-0.285) USER MOD Single : A 23 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-4.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0835 X(o=-0.084,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.265 -5.928 -1.214 1.00 0.00 N ATOM 108 CA PHE A 10 -7.194 -5.101 -1.758 1.00 0.00 C ATOM 109 C PHE A 10 -5.832 -5.580 -1.264 1.00 0.00 C ATOM 110 O PHE A 10 -5.543 -5.539 -0.068 1.00 0.00 O ATOM 111 CB PHE A 10 -7.404 -3.637 -1.370 1.00 0.00 C ATOM 112 CG PHE A 10 -8.421 -2.931 -2.220 1.00 0.00 C ATOM 113 CD1 PHE A 10 -8.056 -2.361 -3.429 1.00 0.00 C ATOM 114 CD2 PHE A 10 -9.741 -2.836 -1.811 1.00 0.00 C ATOM 115 CE1 PHE A 10 -8.989 -1.710 -4.215 1.00 0.00 C ATOM 116 CE2 PHE A 10 -10.679 -2.188 -2.592 1.00 0.00 C ATOM 117 CZ PHE A 10 -10.302 -1.623 -3.795 1.00 0.00 C ATOM 0 HA PHE A 10 -7.218 -5.188 -2.844 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.717 -3.587 -0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.453 -3.110 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.030 -2.426 -3.761 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -10.041 -3.274 -0.870 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.692 -1.270 -5.156 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.705 -2.123 -2.262 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.033 -1.114 -4.406 1.00 0.00 H new ATOM 127 N THR A 11 -4.998 -6.035 -2.194 1.00 0.00 N ATOM 128 CA THR A 11 -3.668 -6.524 -1.854 1.00 0.00 C ATOM 129 C THR A 11 -2.620 -5.430 -2.028 1.00 0.00 C ATOM 130 O THR A 11 -2.758 -4.554 -2.882 1.00 0.00 O ATOM 131 CB THR A 11 -3.276 -7.736 -2.719 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.379 -8.645 -2.817 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.072 -8.455 -2.131 1.00 0.00 C ATOM 0 H THR A 11 -5.221 -6.075 -3.189 1.00 0.00 H new ATOM 0 HA THR A 11 -3.702 -6.830 -0.808 1.00 0.00 H new ATOM 0 HB THR A 11 -3.013 -7.374 -3.713 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.122 -9.412 -3.370 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.814 -9.307 -2.760 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.226 -7.769 -2.084 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.312 -8.804 -1.127 1.00 0.00 H new ATOM 141 N CYS A 12 -1.571 -5.488 -1.214 1.00 0.00 N ATOM 142 CA CYS A 12 -0.498 -4.503 -1.277 1.00 0.00 C ATOM 143 C CYS A 12 0.703 -5.055 -2.040 1.00 0.00 C ATOM 144 O CYS A 12 1.264 -6.086 -1.672 1.00 0.00 O ATOM 145 CB CYS A 12 -0.073 -4.089 0.133 1.00 0.00 C ATOM 146 SG CYS A 12 1.103 -2.698 0.177 1.00 0.00 S ATOM 0 H CYS A 12 -1.441 -6.207 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.873 -3.628 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.961 -3.818 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.377 -4.947 0.632 1.00 0.00 H new ATOM 0 HG CYS A 12 1.558 -2.553 1.386 1.00 0.00 H new ATOM 151 N GLU A 13 1.091 -4.360 -3.105 1.00 0.00 N ATOM 152 CA GLU A 13 2.224 -4.781 -3.920 1.00 0.00 C ATOM 153 C GLU A 13 3.538 -4.280 -3.326 1.00 0.00 C ATOM 154 O GLU A 13 4.516 -4.070 -4.043 1.00 0.00 O ATOM 155 CB GLU A 13 2.071 -4.266 -5.353 1.00 0.00 C ATOM 156 CG GLU A 13 2.143 -2.752 -5.466 1.00 0.00 C ATOM 157 CD GLU A 13 1.640 -2.243 -6.803 1.00 0.00 C ATOM 158 OE1 GLU A 13 2.361 -2.407 -7.809 1.00 0.00 O ATOM 159 OE2 GLU A 13 0.526 -1.680 -6.842 1.00 0.00 O ATOM 0 H GLU A 13 0.637 -3.504 -3.423 1.00 0.00 H new ATOM 0 HA GLU A 13 2.243 -5.871 -3.934 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.852 -4.706 -5.974 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.116 -4.607 -5.753 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.555 -2.303 -4.666 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.174 -2.429 -5.323 1.00 0.00 H new ATOM 166 N TYR A 14 3.551 -4.090 -2.011 1.00 0.00 N ATOM 167 CA TYR A 14 4.742 -3.611 -1.320 1.00 0.00 C ATOM 168 C TYR A 14 5.185 -4.602 -0.248 1.00 0.00 C ATOM 169 O TYR A 14 6.379 -4.822 -0.044 1.00 0.00 O ATOM 170 CB TYR A 14 4.475 -2.244 -0.688 1.00 0.00 C ATOM 171 CG TYR A 14 4.084 -1.180 -1.689 1.00 0.00 C ATOM 172 CD1 TYR A 14 2.894 -1.271 -2.400 1.00 0.00 C ATOM 173 CD2 TYR A 14 4.905 -0.083 -1.922 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.534 -0.302 -3.316 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.551 0.892 -2.835 1.00 0.00 C ATOM 176 CZ TYR A 14 3.365 0.778 -3.530 1.00 0.00 C ATOM 177 OH TYR A 14 3.009 1.746 -4.440 1.00 0.00 O ATOM 0 H TYR A 14 2.750 -4.260 -1.403 1.00 0.00 H new ATOM 0 HA TYR A 14 5.543 -3.515 -2.053 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.681 -2.344 0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.368 -1.919 -0.155 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.239 -2.114 -2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.835 0.009 -1.381 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.606 -0.389 -3.862 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.200 1.739 -3.004 1.00 0.00 H new ATOM 0 HH TYR A 14 3.703 2.438 -4.470 1.00 0.00 H new ATOM 187 N CYS A 15 4.214 -5.198 0.436 1.00 0.00 N ATOM 188 CA CYS A 15 4.500 -6.166 1.488 1.00 0.00 C ATOM 189 C CYS A 15 3.598 -7.390 1.361 1.00 0.00 C ATOM 190 O CYS A 15 3.606 -8.270 2.220 1.00 0.00 O ATOM 191 CB CYS A 15 4.317 -5.523 2.864 1.00 0.00 C ATOM 192 SG CYS A 15 2.669 -4.797 3.132 1.00 0.00 S ATOM 0 H CYS A 15 3.221 -5.027 0.280 1.00 0.00 H new ATOM 0 HA CYS A 15 5.536 -6.488 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.500 -6.275 3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.070 -4.746 2.993 1.00 0.00 H new ATOM 0 HG CYS A 15 2.786 -3.692 3.807 1.00 0.00 H new ATOM 197 N ASN A 16 2.822 -7.437 0.283 1.00 0.00 N ATOM 198 CA ASN A 16 1.913 -8.553 0.044 1.00 0.00 C ATOM 199 C ASN A 16 0.828 -8.610 1.115 1.00 0.00 C ATOM 200 O ASN A 16 0.329 -9.684 1.453 1.00 0.00 O ATOM 201 CB ASN A 16 2.688 -9.871 0.016 1.00 0.00 C ATOM 202 CG ASN A 16 4.034 -9.737 -0.671 1.00 0.00 C ATOM 203 OD1 ASN A 16 5.073 -10.057 -0.093 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.020 -9.262 -1.911 1.00 0.00 N ATOM 0 H ASN A 16 2.804 -6.716 -0.438 1.00 0.00 H new ATOM 0 HA ASN A 16 1.435 -8.400 -0.924 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.838 -10.223 1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.095 -10.627 -0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.894 -9.150 -2.424 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.135 -9.010 -2.350 1.00 0.00 H new ATOM 211 N LYS A 17 0.467 -7.447 1.647 1.00 0.00 N ATOM 212 CA LYS A 17 -0.560 -7.362 2.678 1.00 0.00 C ATOM 213 C LYS A 17 -1.921 -7.050 2.066 1.00 0.00 C ATOM 214 O LYS A 17 -2.033 -6.215 1.169 1.00 0.00 O ATOM 215 CB LYS A 17 -0.193 -6.289 3.706 1.00 0.00 C ATOM 216 CG LYS A 17 -1.310 -5.979 4.687 1.00 0.00 C ATOM 217 CD LYS A 17 -0.896 -4.909 5.684 1.00 0.00 C ATOM 218 CE LYS A 17 -0.212 -5.516 6.900 1.00 0.00 C ATOM 219 NZ LYS A 17 0.332 -4.470 7.809 1.00 0.00 N ATOM 0 H LYS A 17 0.871 -6.549 1.380 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.619 -8.329 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.686 -6.615 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.083 -5.374 3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.193 -5.647 4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.589 -6.887 5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.222 -4.201 5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.774 -4.347 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.923 -6.137 7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.597 -6.170 6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.790 -4.923 8.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.030 -3.893 7.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.443 -3.861 8.141 1.00 0.00 H new ATOM 233 N VAL A 18 -2.955 -7.726 2.558 1.00 0.00 N ATOM 234 CA VAL A 18 -4.310 -7.519 2.061 1.00 0.00 C ATOM 235 C VAL A 18 -5.142 -6.714 3.053 1.00 0.00 C ATOM 236 O VAL A 18 -4.853 -6.693 4.249 1.00 0.00 O ATOM 237 CB VAL A 18 -5.017 -8.859 1.784 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.650 -9.381 0.403 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.667 -9.878 2.858 1.00 0.00 C ATOM 0 H VAL A 18 -2.880 -8.422 3.300 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.223 -6.963 1.128 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.094 -8.694 1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.159 -10.328 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.956 -8.657 -0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.572 -9.532 0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.175 -10.819 2.646 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.589 -10.042 2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.985 -9.505 3.831 1.00 0.00 H new ATOM 249 N PHE A 19 -6.177 -6.051 2.547 1.00 0.00 N ATOM 250 CA PHE A 19 -7.052 -5.242 3.388 1.00 0.00 C ATOM 251 C PHE A 19 -8.519 -5.520 3.072 1.00 0.00 C ATOM 252 O PHE A 19 -8.836 -6.286 2.162 1.00 0.00 O ATOM 253 CB PHE A 19 -6.749 -3.755 3.195 1.00 0.00 C ATOM 254 CG PHE A 19 -5.319 -3.392 3.478 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.296 -3.879 2.680 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.998 -2.564 4.541 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.980 -3.548 2.939 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.684 -2.229 4.805 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.673 -2.720 4.002 1.00 0.00 C ATOM 0 H PHE A 19 -6.430 -6.058 1.559 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.865 -5.511 4.428 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.991 -3.473 2.170 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.399 -3.172 3.848 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.530 -4.524 1.846 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.784 -2.176 5.171 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.192 -3.936 2.311 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.447 -1.584 5.638 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.645 -2.457 4.204 1.00 0.00 H new ATOM 269 N LYS A 20 -9.410 -4.892 3.832 1.00 0.00 N ATOM 270 CA LYS A 20 -10.844 -5.069 3.635 1.00 0.00 C ATOM 271 C LYS A 20 -11.419 -3.942 2.783 1.00 0.00 C ATOM 272 O LYS A 20 -12.282 -4.170 1.935 1.00 0.00 O ATOM 273 CB LYS A 20 -11.563 -5.121 4.985 1.00 0.00 C ATOM 274 CG LYS A 20 -11.120 -6.276 5.866 1.00 0.00 C ATOM 275 CD LYS A 20 -11.978 -7.510 5.641 1.00 0.00 C ATOM 276 CE LYS A 20 -11.397 -8.403 4.556 1.00 0.00 C ATOM 277 NZ LYS A 20 -9.975 -8.753 4.828 1.00 0.00 N ATOM 0 H LYS A 20 -9.164 -4.256 4.590 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.000 -6.012 3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.391 -4.184 5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.637 -5.197 4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.077 -6.514 5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.176 -5.979 6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.060 -8.072 6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.987 -7.207 5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.988 -9.316 4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.469 -7.898 3.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.746 -9.657 4.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.356 -8.006 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.829 -8.841 5.854 1.00 0.00 H new ATOM 291 N PHE A 21 -10.935 -2.726 3.014 1.00 0.00 N ATOM 292 CA PHE A 21 -11.401 -1.564 2.267 1.00 0.00 C ATOM 293 C PHE A 21 -10.250 -0.901 1.517 1.00 0.00 C ATOM 294 O PHE A 21 -9.094 -0.979 1.936 1.00 0.00 O ATOM 295 CB PHE A 21 -12.058 -0.554 3.212 1.00 0.00 C ATOM 296 CG PHE A 21 -13.369 -1.023 3.774 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.459 -2.236 4.438 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.512 -0.252 3.638 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.664 -2.671 4.956 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.720 -0.681 4.155 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.796 -1.893 4.814 1.00 0.00 C ATOM 0 H PHE A 21 -10.221 -2.520 3.712 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.138 -1.903 1.539 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.375 -0.341 4.034 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.215 0.383 2.677 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.577 -2.849 4.552 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.459 0.695 3.122 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.720 -3.618 5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.603 -0.070 4.044 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.739 -2.231 5.217 1.00 0.00 H new ATOM 311 N LYS A 22 -10.573 -0.249 0.406 1.00 0.00 N ATOM 312 CA LYS A 22 -9.567 0.428 -0.404 1.00 0.00 C ATOM 313 C LYS A 22 -8.748 1.397 0.443 1.00 0.00 C ATOM 314 O LYS A 22 -7.570 1.158 0.713 1.00 0.00 O ATOM 315 CB LYS A 22 -10.234 1.182 -1.557 1.00 0.00 C ATOM 316 CG LYS A 22 -9.262 1.991 -2.398 1.00 0.00 C ATOM 317 CD LYS A 22 -9.991 2.914 -3.360 1.00 0.00 C ATOM 318 CE LYS A 22 -9.143 3.228 -4.583 1.00 0.00 C ATOM 319 NZ LYS A 22 -8.989 2.041 -5.470 1.00 0.00 N ATOM 0 H LYS A 22 -11.524 -0.175 0.045 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.896 -0.328 -0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.748 0.466 -2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.994 1.850 -1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.618 2.580 -1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.616 1.316 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.926 2.449 -3.674 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.252 3.841 -2.849 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.601 4.043 -5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.160 3.573 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.730 2.354 -6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.242 1.422 -5.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.887 1.517 -5.508 1.00 0.00 H new ATOM 333 N HIS A 23 -9.379 2.490 0.862 1.00 0.00 N ATOM 334 CA HIS A 23 -8.709 3.493 1.681 1.00 0.00 C ATOM 335 C HIS A 23 -7.762 2.835 2.680 1.00 0.00 C ATOM 336 O HIS A 23 -6.683 3.354 2.962 1.00 0.00 O ATOM 337 CB HIS A 23 -9.738 4.348 2.421 1.00 0.00 C ATOM 338 CG HIS A 23 -10.968 3.593 2.820 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.118 3.572 2.059 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.224 2.828 3.906 1.00 0.00 C ATOM 341 CE1 HIS A 23 -13.028 2.827 2.661 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.510 2.364 3.784 1.00 0.00 N ATOM 0 H HIS A 23 -10.353 2.703 0.648 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.124 4.133 1.021 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.274 4.769 3.313 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.026 5.186 1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.543 2.621 4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.025 2.630 2.297 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.988 1.760 4.452 1.00 0.00 H new ATOM 350 N SER A 24 -8.176 1.690 3.213 1.00 0.00 N ATOM 351 CA SER A 24 -7.367 0.963 4.185 1.00 0.00 C ATOM 352 C SER A 24 -5.953 0.739 3.656 1.00 0.00 C ATOM 353 O SER A 24 -4.971 0.966 4.363 1.00 0.00 O ATOM 354 CB SER A 24 -8.018 -0.381 4.518 1.00 0.00 C ATOM 355 OG SER A 24 -7.709 -0.783 5.841 1.00 0.00 O ATOM 0 H SER A 24 -9.066 1.246 2.989 1.00 0.00 H new ATOM 0 HA SER A 24 -7.306 1.564 5.092 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.099 -0.304 4.401 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.674 -1.139 3.814 1.00 0.00 H new ATOM 0 HG SER A 24 -8.138 -1.644 6.030 1.00 0.00 H new ATOM 361 N LEU A 25 -5.859 0.293 2.409 1.00 0.00 N ATOM 362 CA LEU A 25 -4.566 0.038 1.783 1.00 0.00 C ATOM 363 C LEU A 25 -3.845 1.345 1.470 1.00 0.00 C ATOM 364 O LEU A 25 -2.717 1.563 1.910 1.00 0.00 O ATOM 365 CB LEU A 25 -4.749 -0.777 0.502 1.00 0.00 C ATOM 366 CG LEU A 25 -3.561 -0.791 -0.461 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.383 -1.530 0.156 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.956 -1.424 -1.787 1.00 0.00 C ATOM 0 H LEU A 25 -6.662 0.100 1.811 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.957 -0.532 2.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.978 -1.806 0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.618 -0.390 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.259 0.239 -0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.547 -1.530 -0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.084 -1.033 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.673 -2.558 0.375 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.098 -1.425 -2.459 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.285 -2.449 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.768 -0.852 -2.236 1.00 0.00 H new ATOM 380 N GLN A 26 -4.506 2.211 0.708 1.00 0.00 N ATOM 381 CA GLN A 26 -3.929 3.497 0.337 1.00 0.00 C ATOM 382 C GLN A 26 -3.283 4.172 1.543 1.00 0.00 C ATOM 383 O GLN A 26 -2.179 4.708 1.449 1.00 0.00 O ATOM 384 CB GLN A 26 -5.002 4.410 -0.258 1.00 0.00 C ATOM 385 CG GLN A 26 -5.684 3.827 -1.486 1.00 0.00 C ATOM 386 CD GLN A 26 -4.715 3.559 -2.620 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.842 4.377 -2.912 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.863 2.409 -3.267 1.00 0.00 N ATOM 0 H GLN A 26 -5.441 2.045 0.336 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.159 3.317 -0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.755 4.615 0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.548 5.365 -0.523 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.183 2.897 -1.213 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.457 4.515 -1.829 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.600 1.760 -2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.239 2.174 -4.039 1.00 0.00 H new ATOM 397 N ALA A 27 -3.979 4.141 2.675 1.00 0.00 N ATOM 398 CA ALA A 27 -3.472 4.748 3.899 1.00 0.00 C ATOM 399 C ALA A 27 -2.240 4.009 4.410 1.00 0.00 C ATOM 400 O ALA A 27 -1.315 4.620 4.947 1.00 0.00 O ATOM 401 CB ALA A 27 -4.557 4.769 4.966 1.00 0.00 C ATOM 0 H ALA A 27 -4.895 3.702 2.769 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.180 5.773 3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.165 5.225 5.875 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.408 5.348 4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.876 3.749 5.180 1.00 0.00 H new ATOM 407 N HIS A 28 -2.234 2.691 4.239 1.00 0.00 N ATOM 408 CA HIS A 28 -1.114 1.868 4.683 1.00 0.00 C ATOM 409 C HIS A 28 0.166 2.247 3.944 1.00 0.00 C ATOM 410 O HIS A 28 1.214 2.448 4.558 1.00 0.00 O ATOM 411 CB HIS A 28 -1.424 0.387 4.464 1.00 0.00 C ATOM 412 CG HIS A 28 -0.201 -0.472 4.357 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.543 -0.860 5.451 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.405 -1.018 3.278 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.556 -1.607 5.048 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.494 -1.719 3.734 1.00 0.00 N ATOM 0 H HIS A 28 -2.991 2.170 3.797 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.964 2.047 5.748 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.039 0.027 5.289 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.015 0.279 3.554 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.343 -0.610 6.419 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.091 -0.921 2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.307 -2.050 5.685 1.00 0.00 H new ATOM 424 N LEU A 29 0.073 2.342 2.622 1.00 0.00 N ATOM 425 CA LEU A 29 1.224 2.696 1.798 1.00 0.00 C ATOM 426 C LEU A 29 2.017 3.835 2.431 1.00 0.00 C ATOM 427 O LEU A 29 3.208 3.997 2.165 1.00 0.00 O ATOM 428 CB LEU A 29 0.767 3.096 0.394 1.00 0.00 C ATOM 429 CG LEU A 29 -0.290 2.197 -0.249 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.615 2.678 -1.655 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.182 0.751 -0.274 1.00 0.00 C ATOM 0 H LEU A 29 -0.787 2.179 2.098 1.00 0.00 H new ATOM 0 HA LEU A 29 1.872 1.822 1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.374 4.112 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.640 3.120 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.198 2.251 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.369 2.027 -2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.997 3.698 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.288 2.655 -2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.583 0.126 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.105 0.679 -0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.363 0.410 0.745 1.00 0.00 H new ATOM 443 N ARG A 30 1.349 4.619 3.270 1.00 0.00 N ATOM 444 CA ARG A 30 1.991 5.742 3.942 1.00 0.00 C ATOM 445 C ARG A 30 3.278 5.299 4.632 1.00 0.00 C ATOM 446 O ARG A 30 4.311 5.960 4.524 1.00 0.00 O ATOM 447 CB ARG A 30 1.039 6.365 4.965 1.00 0.00 C ATOM 448 CG ARG A 30 -0.105 7.144 4.337 1.00 0.00 C ATOM 449 CD ARG A 30 -0.896 7.913 5.384 1.00 0.00 C ATOM 450 NE ARG A 30 -1.688 7.026 6.232 1.00 0.00 N ATOM 451 CZ ARG A 30 -2.308 7.426 7.336 1.00 0.00 C ATOM 452 NH1 ARG A 30 -2.229 8.691 7.723 1.00 0.00 N ATOM 453 NH2 ARG A 30 -3.010 6.559 8.055 1.00 0.00 N ATOM 0 H ARG A 30 0.363 4.497 3.501 1.00 0.00 H new ATOM 0 HA ARG A 30 2.241 6.489 3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.628 5.575 5.594 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.605 7.030 5.618 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.290 7.838 3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.768 6.458 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.211 8.491 6.004 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.556 8.626 4.889 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.769 6.046 5.961 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.691 9.360 7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.706 8.996 8.571 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.073 5.585 7.760 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.486 6.867 8.903 1.00 0.00 H new ATOM 467 N ILE A 31 3.207 4.177 5.341 1.00 0.00 N ATOM 468 CA ILE A 31 4.365 3.646 6.048 1.00 0.00 C ATOM 469 C ILE A 31 5.417 3.131 5.071 1.00 0.00 C ATOM 470 O ILE A 31 6.602 3.061 5.398 1.00 0.00 O ATOM 471 CB ILE A 31 3.967 2.506 7.004 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.492 1.288 6.210 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.885 2.975 7.965 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.764 -0.029 6.904 1.00 0.00 C ATOM 0 H ILE A 31 2.359 3.619 5.441 1.00 0.00 H new ATOM 0 HA ILE A 31 4.784 4.467 6.630 1.00 0.00 H new ATOM 0 HB ILE A 31 4.842 2.217 7.586 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.421 1.379 6.027 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.983 1.285 5.237 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.614 2.159 8.634 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.258 3.816 8.550 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.007 3.287 7.400 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.401 -0.849 6.284 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.836 -0.142 7.063 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.251 -0.046 7.865 1.00 0.00 H new ATOM 486 N HIS A 32 4.976 2.774 3.869 1.00 0.00 N ATOM 487 CA HIS A 32 5.879 2.267 2.842 1.00 0.00 C ATOM 488 C HIS A 32 6.725 3.395 2.259 1.00 0.00 C ATOM 489 O HIS A 32 7.915 3.220 1.992 1.00 0.00 O ATOM 490 CB HIS A 32 5.087 1.580 1.730 1.00 0.00 C ATOM 491 CG HIS A 32 4.870 0.117 1.965 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.899 -0.766 2.217 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.733 -0.617 1.987 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.405 -1.980 2.382 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.092 -1.917 2.248 1.00 0.00 N ATOM 0 H HIS A 32 3.999 2.826 3.582 1.00 0.00 H new ATOM 0 HA HIS A 32 6.545 1.539 3.305 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.119 2.071 1.628 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.613 1.714 0.785 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.730 -0.249 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.977 -2.872 2.591 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.450 -2.705 2.326 1.00 0.00 H new