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 23 HIS : no HD1:sc= -2.89! X(o=-2.7!,f=-2.3) USER MOD Set 1.2: A 24 SER OG : rot 37:sc= 0.182 USER MOD Set 2.1: A 12 CYS SG : rot -9:sc= -1.15 USER MOD Set 2.2: A 15 CYS SG : rot -119:sc= -1.71 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.795 K(o=-8.1,f=-14!) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -4.39! C(o=-8.1!,f=-11!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.638 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0591 X(o=-0.059,f=-0.059) 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+ -118:sc= 0 (180deg=-0.546) USER MOD Single : A 26 GLN : amide:sc= -0.0612 K(o=-0.061,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -7.932 -5.823 -1.376 1.00 0.00 N ATOM 108 CA PHE A 10 -6.777 -5.109 -1.908 1.00 0.00 C ATOM 109 C PHE A 10 -5.481 -5.642 -1.303 1.00 0.00 C ATOM 110 O PHE A 10 -5.257 -5.540 -0.097 1.00 0.00 O ATOM 111 CB PHE A 10 -6.904 -3.610 -1.627 1.00 0.00 C ATOM 112 CG PHE A 10 -7.756 -2.883 -2.628 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.124 -2.768 -2.440 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.189 -2.314 -3.757 1.00 0.00 C ATOM 115 CE1 PHE A 10 -9.910 -2.100 -3.360 1.00 0.00 C ATOM 116 CE2 PHE A 10 -7.970 -1.645 -4.681 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.333 -1.537 -4.481 1.00 0.00 C ATOM 0 HA PHE A 10 -6.747 -5.269 -2.986 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.326 -3.469 -0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.909 -3.165 -1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.581 -3.205 -1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.124 -2.394 -3.917 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -10.975 -2.018 -3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.516 -1.208 -5.558 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.946 -1.013 -5.200 1.00 0.00 H new ATOM 127 N THR A 11 -4.631 -6.213 -2.151 1.00 0.00 N ATOM 128 CA THR A 11 -3.359 -6.764 -1.702 1.00 0.00 C ATOM 129 C THR A 11 -2.226 -5.763 -1.896 1.00 0.00 C ATOM 130 O THR A 11 -2.174 -5.055 -2.903 1.00 0.00 O ATOM 131 CB THR A 11 -3.013 -8.064 -2.453 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.171 -8.902 -2.540 1.00 0.00 O ATOM 133 CG2 THR A 11 -1.891 -8.813 -1.751 1.00 0.00 C ATOM 0 H THR A 11 -4.801 -6.306 -3.152 1.00 0.00 H new ATOM 0 HA THR A 11 -3.468 -6.984 -0.640 1.00 0.00 H new ATOM 0 HB THR A 11 -2.679 -7.800 -3.456 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.944 -9.725 -3.020 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.665 -9.727 -2.300 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.002 -8.184 -1.712 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.201 -9.066 -0.737 1.00 0.00 H new ATOM 141 N CYS A 12 -1.319 -5.707 -0.926 1.00 0.00 N ATOM 142 CA CYS A 12 -0.186 -4.792 -0.989 1.00 0.00 C ATOM 143 C CYS A 12 1.027 -5.471 -1.618 1.00 0.00 C ATOM 144 O CYS A 12 1.494 -6.501 -1.134 1.00 0.00 O ATOM 145 CB CYS A 12 0.167 -4.287 0.411 1.00 0.00 C ATOM 146 SG CYS A 12 1.285 -2.848 0.422 1.00 0.00 S ATOM 0 H CYS A 12 -1.347 -6.285 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.470 -3.944 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.753 -4.023 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.631 -5.098 0.972 1.00 0.00 H new ATOM 0 HG CYS A 12 1.727 -2.632 -0.782 1.00 0.00 H new ATOM 151 N GLU A 13 1.532 -4.885 -2.700 1.00 0.00 N ATOM 152 CA GLU A 13 2.690 -5.434 -3.395 1.00 0.00 C ATOM 153 C GLU A 13 3.983 -5.063 -2.675 1.00 0.00 C ATOM 154 O GLU A 13 5.078 -5.245 -3.208 1.00 0.00 O ATOM 155 CB GLU A 13 2.734 -4.928 -4.838 1.00 0.00 C ATOM 156 CG GLU A 13 2.899 -3.422 -4.950 1.00 0.00 C ATOM 157 CD GLU A 13 3.215 -2.973 -6.364 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.742 -3.795 -7.143 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.936 -1.801 -6.691 1.00 0.00 O ATOM 0 H GLU A 13 1.157 -4.031 -3.113 1.00 0.00 H new ATOM 0 HA GLU A 13 2.596 -6.520 -3.401 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.558 -5.415 -5.360 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.816 -5.223 -5.346 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.984 -2.934 -4.614 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.697 -3.097 -4.283 1.00 0.00 H new ATOM 166 N TYR A 14 3.848 -4.543 -1.460 1.00 0.00 N ATOM 167 CA TYR A 14 5.004 -4.143 -0.667 1.00 0.00 C ATOM 168 C TYR A 14 5.220 -5.099 0.502 1.00 0.00 C ATOM 169 O TYR A 14 6.343 -5.526 0.772 1.00 0.00 O ATOM 170 CB TYR A 14 4.824 -2.716 -0.147 1.00 0.00 C ATOM 171 CG TYR A 14 4.421 -1.727 -1.218 1.00 0.00 C ATOM 172 CD1 TYR A 14 5.076 -1.695 -2.442 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.385 -0.826 -1.005 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.712 -0.793 -3.424 1.00 0.00 C ATOM 175 CE2 TYR A 14 3.013 0.078 -1.981 1.00 0.00 C ATOM 176 CZ TYR A 14 3.680 0.091 -3.188 1.00 0.00 C ATOM 177 OH TYR A 14 3.313 0.991 -4.162 1.00 0.00 O ATOM 0 H TYR A 14 2.949 -4.389 -1.003 1.00 0.00 H new ATOM 0 HA TYR A 14 5.883 -4.180 -1.310 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.068 -2.717 0.638 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.757 -2.384 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.884 -2.387 -2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.862 -0.833 -0.060 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.232 -0.781 -4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.204 0.771 -1.800 1.00 0.00 H new ATOM 0 HH TYR A 14 2.569 1.540 -3.837 1.00 0.00 H new ATOM 187 N CYS A 15 4.135 -5.432 1.193 1.00 0.00 N ATOM 188 CA CYS A 15 4.202 -6.338 2.334 1.00 0.00 C ATOM 189 C CYS A 15 3.289 -7.542 2.126 1.00 0.00 C ATOM 190 O CYS A 15 3.104 -8.357 3.030 1.00 0.00 O ATOM 191 CB CYS A 15 3.813 -5.604 3.618 1.00 0.00 C ATOM 192 SG CYS A 15 2.095 -4.997 3.636 1.00 0.00 S ATOM 0 H CYS A 15 3.198 -5.088 0.983 1.00 0.00 H new ATOM 0 HA CYS A 15 5.228 -6.694 2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.959 -6.274 4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.487 -4.759 3.759 1.00 0.00 H new ATOM 0 HG CYS A 15 2.093 -3.703 3.761 1.00 0.00 H new ATOM 197 N ASN A 16 2.720 -7.648 0.930 1.00 0.00 N ATOM 198 CA ASN A 16 1.826 -8.753 0.603 1.00 0.00 C ATOM 199 C ASN A 16 0.675 -8.833 1.601 1.00 0.00 C ATOM 200 O ASN A 16 0.243 -9.922 1.982 1.00 0.00 O ATOM 201 CB ASN A 16 2.597 -10.074 0.590 1.00 0.00 C ATOM 202 CG ASN A 16 3.994 -9.922 0.018 1.00 0.00 C ATOM 203 OD1 ASN A 16 4.984 -10.239 0.677 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.079 -9.436 -1.215 1.00 0.00 N ATOM 0 H ASN A 16 2.862 -6.982 0.171 1.00 0.00 H new ATOM 0 HA ASN A 16 1.413 -8.572 -0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.664 -10.463 1.606 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.045 -10.808 0.003 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.992 -9.312 -1.653 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.231 -9.186 -1.724 1.00 0.00 H new ATOM 211 N LYS A 17 0.180 -7.674 2.020 1.00 0.00 N ATOM 212 CA LYS A 17 -0.923 -7.611 2.972 1.00 0.00 C ATOM 213 C LYS A 17 -2.229 -7.257 2.269 1.00 0.00 C ATOM 214 O LYS A 17 -2.275 -6.341 1.448 1.00 0.00 O ATOM 215 CB LYS A 17 -0.623 -6.581 4.064 1.00 0.00 C ATOM 216 CG LYS A 17 -1.603 -6.622 5.224 1.00 0.00 C ATOM 217 CD LYS A 17 -1.259 -5.586 6.281 1.00 0.00 C ATOM 218 CE LYS A 17 -2.357 -5.471 7.327 1.00 0.00 C ATOM 219 NZ LYS A 17 -2.138 -6.407 8.465 1.00 0.00 N ATOM 0 H LYS A 17 0.525 -6.764 1.715 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.032 -8.595 3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.384 -6.750 4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.635 -5.584 3.624 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.613 -6.445 4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.597 -7.616 5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.321 -5.856 6.765 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.105 -4.617 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.397 -4.448 7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.322 -5.680 6.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.907 -6.299 9.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.125 -7.385 8.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.229 -6.191 8.922 1.00 0.00 H new ATOM 233 N VAL A 18 -3.290 -7.987 2.598 1.00 0.00 N ATOM 234 CA VAL A 18 -4.598 -7.748 1.999 1.00 0.00 C ATOM 235 C VAL A 18 -5.471 -6.893 2.911 1.00 0.00 C ATOM 236 O VAL A 18 -5.271 -6.857 4.125 1.00 0.00 O ATOM 237 CB VAL A 18 -5.328 -9.071 1.700 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.870 -9.644 0.367 1.00 0.00 C ATOM 239 CG2 VAL A 18 -5.103 -10.070 2.824 1.00 0.00 C ATOM 0 H VAL A 18 -3.269 -8.749 3.276 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.426 -7.217 1.063 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.397 -8.869 1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.396 -10.578 0.173 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.088 -8.932 -0.429 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.797 -9.832 0.401 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.626 -10.999 2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.036 -10.270 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.485 -9.659 3.758 1.00 0.00 H new ATOM 249 N PHE A 19 -6.441 -6.206 2.317 1.00 0.00 N ATOM 250 CA PHE A 19 -7.346 -5.349 3.075 1.00 0.00 C ATOM 251 C PHE A 19 -8.779 -5.492 2.572 1.00 0.00 C ATOM 252 O PHE A 19 -9.041 -6.201 1.600 1.00 0.00 O ATOM 253 CB PHE A 19 -6.902 -3.888 2.977 1.00 0.00 C ATOM 254 CG PHE A 19 -5.509 -3.650 3.485 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.412 -4.149 2.800 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.295 -2.926 4.646 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.129 -3.931 3.265 1.00 0.00 C ATOM 258 CE2 PHE A 19 -4.014 -2.704 5.117 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.930 -3.207 4.425 1.00 0.00 C ATOM 0 H PHE A 19 -6.621 -6.226 1.313 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.313 -5.662 4.119 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.961 -3.568 1.937 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.597 -3.267 3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.562 -4.715 1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.139 -2.530 5.190 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.283 -4.326 2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.862 -2.138 6.024 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.928 -3.035 4.790 1.00 0.00 H new ATOM 269 N LYS A 20 -9.705 -4.814 3.241 1.00 0.00 N ATOM 270 CA LYS A 20 -11.112 -4.863 2.864 1.00 0.00 C ATOM 271 C LYS A 20 -11.505 -3.625 2.064 1.00 0.00 C ATOM 272 O LYS A 20 -12.167 -3.725 1.031 1.00 0.00 O ATOM 273 CB LYS A 20 -11.992 -4.978 4.110 1.00 0.00 C ATOM 274 CG LYS A 20 -11.680 -6.193 4.966 1.00 0.00 C ATOM 275 CD LYS A 20 -12.913 -6.691 5.700 1.00 0.00 C ATOM 276 CE LYS A 20 -12.704 -8.092 6.255 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.069 -9.142 5.264 1.00 0.00 N ATOM 0 H LYS A 20 -9.506 -4.223 4.048 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.263 -5.742 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.872 -4.078 4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.037 -5.019 3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.284 -6.990 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.903 -5.941 5.688 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.153 -6.008 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.766 -6.691 5.022 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.661 -8.215 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.304 -8.219 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.912 -10.082 5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.071 -9.041 5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.479 -9.037 4.414 1.00 0.00 H new ATOM 291 N PHE A 21 -11.091 -2.458 2.548 1.00 0.00 N ATOM 292 CA PHE A 21 -11.399 -1.200 1.877 1.00 0.00 C ATOM 293 C PHE A 21 -10.144 -0.594 1.256 1.00 0.00 C ATOM 294 O PHE A 21 -9.067 -0.618 1.852 1.00 0.00 O ATOM 295 CB PHE A 21 -12.022 -0.211 2.864 1.00 0.00 C ATOM 296 CG PHE A 21 -13.137 -0.800 3.680 1.00 0.00 C ATOM 297 CD1 PHE A 21 -12.873 -1.430 4.886 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.449 -0.725 3.241 1.00 0.00 C ATOM 299 CE1 PHE A 21 -13.897 -1.973 5.639 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.477 -1.265 3.990 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.201 -1.891 5.190 1.00 0.00 C ATOM 0 H PHE A 21 -10.542 -2.357 3.402 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.114 -1.407 1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.246 0.157 3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.401 0.650 2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -11.855 -1.497 5.241 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.671 -0.239 2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -13.678 -2.461 6.577 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.496 -1.198 3.637 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.003 -2.315 5.776 1.00 0.00 H new ATOM 311 N LYS A 22 -10.291 -0.050 0.053 1.00 0.00 N ATOM 312 CA LYS A 22 -9.172 0.564 -0.652 1.00 0.00 C ATOM 313 C LYS A 22 -8.485 1.609 0.223 1.00 0.00 C ATOM 314 O LYS A 22 -7.258 1.645 0.316 1.00 0.00 O ATOM 315 CB LYS A 22 -9.654 1.210 -1.953 1.00 0.00 C ATOM 316 CG LYS A 22 -8.694 2.248 -2.509 1.00 0.00 C ATOM 317 CD LYS A 22 -9.191 2.819 -3.826 1.00 0.00 C ATOM 318 CE LYS A 22 -10.066 4.044 -3.608 1.00 0.00 C ATOM 319 NZ LYS A 22 -11.503 3.680 -3.458 1.00 0.00 N ATOM 0 H LYS A 22 -11.175 -0.022 -0.455 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.451 -0.218 -0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.807 0.432 -2.700 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.622 1.679 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.570 3.054 -1.786 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.713 1.796 -2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.340 3.086 -4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.756 2.058 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.731 4.576 -2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.950 4.727 -4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.053 4.115 -4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.605 2.646 -3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.855 4.025 -2.542 1.00 0.00 H new ATOM 333 N HIS A 23 -9.285 2.456 0.863 1.00 0.00 N ATOM 334 CA HIS A 23 -8.754 3.500 1.733 1.00 0.00 C ATOM 335 C HIS A 23 -7.846 2.904 2.804 1.00 0.00 C ATOM 336 O HIS A 23 -6.748 3.405 3.049 1.00 0.00 O ATOM 337 CB HIS A 23 -9.896 4.276 2.389 1.00 0.00 C ATOM 338 CG HIS A 23 -10.435 3.619 3.622 1.00 0.00 C ATOM 339 ND1 HIS A 23 -11.586 2.860 3.629 1.00 0.00 N ATOM 340 CD2 HIS A 23 -9.973 3.610 4.895 1.00 0.00 C ATOM 341 CE1 HIS A 23 -11.810 2.414 4.852 1.00 0.00 C ATOM 342 NE2 HIS A 23 -10.845 2.854 5.639 1.00 0.00 N ATOM 0 H HIS A 23 -10.303 2.440 0.796 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.165 4.184 1.122 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.546 5.276 2.644 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.705 4.396 1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.084 4.105 5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -12.641 1.795 5.157 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.761 2.663 6.637 1.00 0.00 H new ATOM 350 N SER A 24 -8.311 1.834 3.440 1.00 0.00 N ATOM 351 CA SER A 24 -7.543 1.174 4.489 1.00 0.00 C ATOM 352 C SER A 24 -6.108 0.922 4.035 1.00 0.00 C ATOM 353 O SER A 24 -5.154 1.259 4.737 1.00 0.00 O ATOM 354 CB SER A 24 -8.206 -0.149 4.880 1.00 0.00 C ATOM 355 OG SER A 24 -9.139 0.039 5.929 1.00 0.00 O ATOM 0 H SER A 24 -9.216 1.405 3.247 1.00 0.00 H new ATOM 0 HA SER A 24 -7.521 1.832 5.358 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.710 -0.577 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.444 -0.864 5.191 1.00 0.00 H new ATOM 0 HG SER A 24 -9.603 0.893 5.805 1.00 0.00 H new ATOM 361 N LEU A 25 -5.964 0.328 2.855 1.00 0.00 N ATOM 362 CA LEU A 25 -4.646 0.031 2.305 1.00 0.00 C ATOM 363 C LEU A 25 -3.938 1.308 1.866 1.00 0.00 C ATOM 364 O LEU A 25 -2.786 1.547 2.228 1.00 0.00 O ATOM 365 CB LEU A 25 -4.770 -0.930 1.121 1.00 0.00 C ATOM 366 CG LEU A 25 -3.532 -1.068 0.236 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.478 -1.923 0.922 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.905 -1.661 -1.115 1.00 0.00 C ATOM 0 H LEU A 25 -6.743 0.043 2.261 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.052 -0.441 3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.029 -1.917 1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.602 -0.602 0.498 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.114 -0.075 0.072 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.604 -2.010 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.189 -1.458 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.885 -2.915 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.011 -1.752 -1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.348 -2.647 -0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.624 -1.010 -1.612 1.00 0.00 H new ATOM 380 N GLN A 26 -4.636 2.127 1.085 1.00 0.00 N ATOM 381 CA GLN A 26 -4.074 3.381 0.597 1.00 0.00 C ATOM 382 C GLN A 26 -3.370 4.134 1.721 1.00 0.00 C ATOM 383 O GLN A 26 -2.276 4.667 1.533 1.00 0.00 O ATOM 384 CB GLN A 26 -5.173 4.255 -0.008 1.00 0.00 C ATOM 385 CG GLN A 26 -5.643 3.782 -1.375 1.00 0.00 C ATOM 386 CD GLN A 26 -4.777 4.307 -2.503 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.932 5.178 -2.299 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.984 3.777 -3.703 1.00 0.00 N ATOM 0 H GLN A 26 -5.591 1.945 0.777 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.341 3.147 -0.174 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.024 4.277 0.672 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.807 5.278 -0.093 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.642 2.692 -1.398 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.673 4.104 -1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.696 3.057 -3.827 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.431 4.090 -4.501 1.00 0.00 H new ATOM 397 N ALA A 27 -4.004 4.175 2.888 1.00 0.00 N ATOM 398 CA ALA A 27 -3.437 4.862 4.042 1.00 0.00 C ATOM 399 C ALA A 27 -2.217 4.120 4.578 1.00 0.00 C ATOM 400 O ALA A 27 -1.305 4.728 5.138 1.00 0.00 O ATOM 401 CB ALA A 27 -4.486 5.015 5.133 1.00 0.00 C ATOM 0 H ALA A 27 -4.911 3.740 3.059 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.115 5.853 3.722 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.049 5.530 5.989 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.326 5.595 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.836 4.030 5.442 1.00 0.00 H new ATOM 407 N HIS A 28 -2.208 2.802 4.404 1.00 0.00 N ATOM 408 CA HIS A 28 -1.100 1.977 4.871 1.00 0.00 C ATOM 409 C HIS A 28 0.147 2.213 4.024 1.00 0.00 C ATOM 410 O HIS A 28 1.264 2.250 4.542 1.00 0.00 O ATOM 411 CB HIS A 28 -1.485 0.498 4.830 1.00 0.00 C ATOM 412 CG HIS A 28 -0.315 -0.422 4.668 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.507 -0.787 5.714 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.170 -1.054 3.573 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.447 -1.602 5.269 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.264 -1.780 3.973 1.00 0.00 N ATOM 0 H HIS A 28 -2.955 2.283 3.943 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.878 2.259 5.900 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.012 0.243 5.749 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.181 0.335 4.007 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.405 -0.476 6.680 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.230 -0.997 2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.231 -2.047 5.864 1.00 0.00 H new ATOM 424 N LEU A 29 -0.050 2.370 2.720 1.00 0.00 N ATOM 425 CA LEU A 29 1.059 2.602 1.801 1.00 0.00 C ATOM 426 C LEU A 29 1.909 3.783 2.260 1.00 0.00 C ATOM 427 O LEU A 29 3.053 3.940 1.832 1.00 0.00 O ATOM 428 CB LEU A 29 0.532 2.857 0.388 1.00 0.00 C ATOM 429 CG LEU A 29 -0.579 1.922 -0.093 1.00 0.00 C ATOM 430 CD1 LEU A 29 -1.015 2.293 -1.502 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.116 0.473 -0.040 1.00 0.00 C ATOM 0 H LEU A 29 -0.967 2.341 2.275 1.00 0.00 H new ATOM 0 HA LEU A 29 1.684 1.709 1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.164 3.882 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.367 2.784 -0.308 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.436 2.033 0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.806 1.617 -1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.387 3.318 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.165 2.210 -2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.919 -0.178 -0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.756 0.346 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.147 0.212 0.985 1.00 0.00 H new ATOM 443 N ARG A 30 1.343 4.609 3.133 1.00 0.00 N ATOM 444 CA ARG A 30 2.049 5.774 3.651 1.00 0.00 C ATOM 445 C ARG A 30 3.368 5.367 4.301 1.00 0.00 C ATOM 446 O ARG A 30 4.413 5.961 4.032 1.00 0.00 O ATOM 447 CB ARG A 30 1.176 6.517 4.665 1.00 0.00 C ATOM 448 CG ARG A 30 0.036 7.297 4.032 1.00 0.00 C ATOM 449 CD ARG A 30 -0.487 8.376 4.967 1.00 0.00 C ATOM 450 NE ARG A 30 -1.870 8.737 4.667 1.00 0.00 N ATOM 451 CZ ARG A 30 -2.419 9.896 5.012 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.705 10.803 5.664 1.00 0.00 N ATOM 453 NH2 ARG A 30 -3.684 10.151 4.703 1.00 0.00 N ATOM 0 H ARG A 30 0.397 4.493 3.497 1.00 0.00 H new ATOM 0 HA ARG A 30 2.266 6.437 2.814 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.764 5.798 5.373 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.801 7.203 5.236 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.378 7.753 3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.774 6.615 3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.419 8.027 5.997 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.144 9.261 4.888 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.446 8.062 4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.732 10.611 5.902 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.129 11.692 5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.236 9.456 4.200 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.104 11.042 4.969 1.00 0.00 H new ATOM 467 N ILE A 31 3.311 4.352 5.156 1.00 0.00 N ATOM 468 CA ILE A 31 4.501 3.865 5.843 1.00 0.00 C ATOM 469 C ILE A 31 5.467 3.202 4.867 1.00 0.00 C ATOM 470 O ILE A 31 6.646 3.017 5.172 1.00 0.00 O ATOM 471 CB ILE A 31 4.139 2.861 6.953 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.581 1.573 6.344 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.136 3.476 7.917 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.875 0.339 7.167 1.00 0.00 C ATOM 0 H ILE A 31 2.454 3.851 5.390 1.00 0.00 H new ATOM 0 HA ILE A 31 4.983 4.733 6.293 1.00 0.00 H new ATOM 0 HB ILE A 31 5.044 2.615 7.509 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.502 1.674 6.227 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.999 1.442 5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.890 2.754 8.696 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.568 4.367 8.372 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.230 3.748 7.375 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.450 -0.536 6.675 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.954 0.214 7.262 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.434 0.449 8.158 1.00 0.00 H new ATOM 486 N HIS A 32 4.959 2.845 3.692 1.00 0.00 N ATOM 487 CA HIS A 32 5.777 2.204 2.668 1.00 0.00 C ATOM 488 C HIS A 32 6.552 3.242 1.862 1.00 0.00 C ATOM 489 O HIS A 32 7.735 3.062 1.571 1.00 0.00 O ATOM 490 CB HIS A 32 4.902 1.366 1.736 1.00 0.00 C ATOM 491 CG HIS A 32 4.732 -0.052 2.187 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.794 -0.883 2.472 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.614 -0.784 2.405 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.338 -2.066 2.842 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.018 -2.032 2.811 1.00 0.00 N ATOM 0 H HIS A 32 3.985 2.989 3.425 1.00 0.00 H new ATOM 0 HA HIS A 32 6.492 1.550 3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.920 1.833 1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.340 1.371 0.738 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.779 -0.625 2.407 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.595 -0.449 2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.942 -2.916 3.122 1.00 0.00 H new