USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 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 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 27 GLN : amide:sc= -0.13 K(o=-0.13,f=-5.7!) USER MOD Set 2.1: A 15 CYS SG : rot 30:sc= -0.983 USER MOD Set 2.2: A 18 CYS SG : rot -128:sc= -0.764 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.25 K(o=-3.4,f=-5) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -0.399 X(o=-3.4,f=-3.6) USER MOD Single : A 11 ASN : amide:sc= -0.0318 X(o=-0.032,f=0.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= 0.016 F(o=-1.1,f=0.016) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0505) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 34 THR OG1 : rot -71:sc= 0.666 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.241 -2.074 -1.654 1.00 0.00 N ATOM 103 CA ASN A 11 10.156 -1.560 -0.826 1.00 0.00 C ATOM 104 C ASN A 11 10.139 -2.247 0.537 1.00 0.00 C ATOM 105 O ASN A 11 9.402 -3.206 0.767 1.00 0.00 O ATOM 106 CB ASN A 11 8.811 -1.762 -1.528 1.00 0.00 C ATOM 107 CG ASN A 11 8.754 -3.064 -2.303 1.00 0.00 C ATOM 108 OD1 ASN A 11 9.180 -4.110 -1.814 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.226 -3.005 -3.520 1.00 0.00 N ATOM 0 HA ASN A 11 10.323 -0.494 -0.674 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.012 -1.748 -0.787 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.630 -0.929 -2.208 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.161 -3.849 -4.089 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.885 -2.116 -3.885 1.00 0.00 H new ATOM 116 N PRO A 12 10.970 -1.746 1.462 1.00 0.00 N ATOM 117 CA PRO A 12 11.069 -2.295 2.818 1.00 0.00 C ATOM 118 C PRO A 12 9.820 -2.018 3.648 1.00 0.00 C ATOM 119 O PRO A 12 9.697 -2.490 4.778 1.00 0.00 O ATOM 120 CB PRO A 12 12.277 -1.564 3.409 1.00 0.00 C ATOM 121 CG PRO A 12 12.358 -0.287 2.646 1.00 0.00 C ATOM 122 CD PRO A 12 11.877 -0.604 1.257 1.00 0.00 C ATOM 0 HA PRO A 12 11.171 -3.380 2.812 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.146 -1.380 4.475 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.189 -2.151 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.739 0.483 3.107 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.379 0.093 2.628 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.360 0.244 0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.703 -0.861 0.595 1.00 0.00 H new ATOM 130 N TYR A 13 8.896 -1.251 3.080 1.00 0.00 N ATOM 131 CA TYR A 13 7.657 -0.909 3.769 1.00 0.00 C ATOM 132 C TYR A 13 6.444 -1.251 2.909 1.00 0.00 C ATOM 133 O TYR A 13 6.107 -0.523 1.976 1.00 0.00 O ATOM 134 CB TYR A 13 7.641 0.578 4.126 1.00 0.00 C ATOM 135 CG TYR A 13 8.894 1.045 4.831 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.039 0.895 6.205 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.933 1.638 4.124 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.182 1.321 6.854 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.080 2.065 4.764 1.00 0.00 C ATOM 140 CZ TYR A 13 11.199 1.905 6.129 1.00 0.00 C ATOM 141 OH TYR A 13 12.340 2.331 6.770 1.00 0.00 O ATOM 0 H TYR A 13 8.981 -0.854 2.144 1.00 0.00 H new ATOM 0 HA TYR A 13 7.607 -1.496 4.686 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.509 1.160 3.214 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.779 0.781 4.762 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.244 0.437 6.776 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.842 1.767 3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.278 1.197 7.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.879 2.522 4.199 1.00 0.00 H new ATOM 0 HH TYR A 13 12.958 2.718 6.115 1.00 0.00 H new ATOM 151 N GLU A 14 5.793 -2.364 3.232 1.00 0.00 N ATOM 152 CA GLU A 14 4.617 -2.803 2.489 1.00 0.00 C ATOM 153 C GLU A 14 3.398 -2.893 3.403 1.00 0.00 C ATOM 154 O GLU A 14 3.492 -3.367 4.536 1.00 0.00 O ATOM 155 CB GLU A 14 4.878 -4.160 1.833 1.00 0.00 C ATOM 156 CG GLU A 14 5.434 -4.058 0.423 1.00 0.00 C ATOM 157 CD GLU A 14 6.335 -5.223 0.065 1.00 0.00 C ATOM 158 OE1 GLU A 14 7.283 -5.496 0.831 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.094 -5.862 -0.981 1.00 0.00 O ATOM 0 H GLU A 14 6.059 -2.978 4.002 1.00 0.00 H new ATOM 0 HA GLU A 14 4.413 -2.066 1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.577 -4.724 2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.947 -4.727 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.608 -4.011 -0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.993 -3.128 0.323 1.00 0.00 H new ATOM 166 N CYS A 15 2.256 -2.435 2.903 1.00 0.00 N ATOM 167 CA CYS A 15 1.018 -2.462 3.673 1.00 0.00 C ATOM 168 C CYS A 15 0.567 -3.898 3.927 1.00 0.00 C ATOM 169 O CYS A 15 0.355 -4.669 2.990 1.00 0.00 O ATOM 170 CB CYS A 15 -0.081 -1.693 2.938 1.00 0.00 C ATOM 171 SG CYS A 15 -1.556 -1.352 3.952 1.00 0.00 S ATOM 0 H CYS A 15 2.162 -2.040 1.967 1.00 0.00 H new ATOM 0 HA CYS A 15 1.206 -1.983 4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.328 -0.748 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.382 -2.262 2.058 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.208 -1.239 5.199 1.00 0.00 H new ATOM 176 N HIS A 16 0.422 -4.250 5.201 1.00 0.00 N ATOM 177 CA HIS A 16 -0.005 -5.593 5.579 1.00 0.00 C ATOM 178 C HIS A 16 -1.526 -5.710 5.539 1.00 0.00 C ATOM 179 O HIS A 16 -2.108 -6.565 6.205 1.00 0.00 O ATOM 180 CB HIS A 16 0.508 -5.939 6.976 1.00 0.00 C ATOM 181 CG HIS A 16 -0.106 -5.111 8.063 1.00 0.00 C ATOM 182 ND1 HIS A 16 -0.688 -3.890 8.023 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 -0.165 -5.519 9.378 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.085 -3.586 9.302 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 -0.758 -4.586 10.101 1.00 0.00 N flip ATOM 0 H HIS A 16 0.594 -3.625 5.988 1.00 0.00 H new ATOM 0 HA HIS A 16 0.415 -6.297 4.861 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.309 -6.992 7.176 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.590 -5.809 6.999 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.215 -6.456 9.758 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.583 -2.677 9.605 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.933 -4.630 11.105 1.00 0.00 H new ATOM 193 N GLU A 17 -2.161 -4.846 4.754 1.00 0.00 N ATOM 194 CA GLU A 17 -3.614 -4.853 4.630 1.00 0.00 C ATOM 195 C GLU A 17 -4.036 -5.146 3.193 1.00 0.00 C ATOM 196 O GLU A 17 -4.863 -6.024 2.943 1.00 0.00 O ATOM 197 CB GLU A 17 -4.194 -3.510 5.080 1.00 0.00 C ATOM 198 CG GLU A 17 -3.880 -3.166 6.526 1.00 0.00 C ATOM 199 CD GLU A 17 -4.826 -2.127 7.096 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.942 -2.504 7.509 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.448 -0.937 7.130 1.00 0.00 O ATOM 0 H GLU A 17 -1.693 -4.133 4.195 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.004 -5.642 5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.806 -2.722 4.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.276 -3.528 4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.933 -4.071 7.131 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.857 -2.797 6.594 1.00 0.00 H new ATOM 208 N CYS A 18 -3.462 -4.404 2.251 1.00 0.00 N ATOM 209 CA CYS A 18 -3.777 -4.581 0.839 1.00 0.00 C ATOM 210 C CYS A 18 -2.597 -5.195 0.091 1.00 0.00 C ATOM 211 O CYS A 18 -2.771 -6.091 -0.734 1.00 0.00 O ATOM 212 CB CYS A 18 -4.154 -3.240 0.207 1.00 0.00 C ATOM 213 SG CYS A 18 -2.813 -2.007 0.225 1.00 0.00 S ATOM 0 H CYS A 18 -2.776 -3.674 2.441 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.625 -5.261 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.463 -3.410 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.016 -2.831 0.734 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.250 -0.898 0.744 1.00 0.00 H new ATOM 218 N GLY A 19 -1.397 -4.707 0.387 1.00 0.00 N ATOM 219 CA GLY A 19 -0.206 -5.219 -0.265 1.00 0.00 C ATOM 220 C GLY A 19 0.561 -4.139 -1.002 1.00 0.00 C ATOM 221 O GLY A 19 1.294 -4.423 -1.949 1.00 0.00 O ATOM 0 H GLY A 19 -1.228 -3.966 1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.444 -5.678 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.489 -6.003 -0.967 1.00 0.00 H new ATOM 225 N LYS A 20 0.392 -2.894 -0.567 1.00 0.00 N ATOM 226 CA LYS A 20 1.074 -1.767 -1.192 1.00 0.00 C ATOM 227 C LYS A 20 2.539 -1.714 -0.769 1.00 0.00 C ATOM 228 O LYS A 20 2.965 -2.454 0.118 1.00 0.00 O ATOM 229 CB LYS A 20 0.378 -0.455 -0.821 1.00 0.00 C ATOM 230 CG LYS A 20 0.626 0.667 -1.814 1.00 0.00 C ATOM 231 CD LYS A 20 -0.395 1.782 -1.662 1.00 0.00 C ATOM 232 CE LYS A 20 -1.668 1.482 -2.438 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.485 1.679 -3.903 1.00 0.00 N ATOM 0 H LYS A 20 -0.211 -2.641 0.216 1.00 0.00 H new ATOM 0 HA LYS A 20 1.031 -1.902 -2.273 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.695 -0.631 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.719 -0.139 0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.629 1.068 -1.668 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.586 0.271 -2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.634 1.917 -0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.034 2.720 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.977 0.454 -2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.471 2.128 -2.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.412 1.665 -4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.023 2.595 -4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.891 0.915 -4.285 1.00 0.00 H new ATOM 247 N ALA A 21 3.303 -0.835 -1.408 1.00 0.00 N ATOM 248 CA ALA A 21 4.719 -0.684 -1.095 1.00 0.00 C ATOM 249 C ALA A 21 5.117 0.787 -1.047 1.00 0.00 C ATOM 250 O ALA A 21 4.628 1.599 -1.833 1.00 0.00 O ATOM 251 CB ALA A 21 5.567 -1.429 -2.115 1.00 0.00 C ATOM 0 H ALA A 21 2.966 -0.216 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 21 4.895 -1.113 -0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.622 -1.308 -1.869 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.310 -2.488 -2.098 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.378 -1.026 -3.110 1.00 0.00 H new ATOM 257 N PHE A 22 6.005 1.125 -0.118 1.00 0.00 N ATOM 258 CA PHE A 22 6.468 2.500 0.033 1.00 0.00 C ATOM 259 C PHE A 22 7.974 2.544 0.270 1.00 0.00 C ATOM 260 O PHE A 22 8.565 1.583 0.762 1.00 0.00 O ATOM 261 CB PHE A 22 5.738 3.181 1.193 1.00 0.00 C ATOM 262 CG PHE A 22 4.249 2.983 1.163 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.697 1.738 1.421 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.402 4.041 0.879 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.328 1.553 1.393 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.031 3.862 0.850 1.00 0.00 C ATOM 267 CZ PHE A 22 1.494 2.617 1.109 1.00 0.00 C ATOM 0 H PHE A 22 6.418 0.466 0.542 1.00 0.00 H new ATOM 0 HA PHE A 22 6.248 3.035 -0.891 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.129 2.795 2.134 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.955 4.249 1.172 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.344 0.903 1.646 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.817 5.018 0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.910 0.577 1.593 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.381 4.695 0.625 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.424 2.475 1.090 1.00 0.00 H new ATOM 277 N SER A 23 8.590 3.667 -0.085 1.00 0.00 N ATOM 278 CA SER A 23 10.029 3.837 0.084 1.00 0.00 C ATOM 279 C SER A 23 10.387 3.996 1.559 1.00 0.00 C ATOM 280 O SER A 23 11.269 3.307 2.072 1.00 0.00 O ATOM 281 CB SER A 23 10.517 5.053 -0.705 1.00 0.00 C ATOM 282 OG SER A 23 10.109 4.978 -2.060 1.00 0.00 O ATOM 0 H SER A 23 8.115 4.473 -0.492 1.00 0.00 H new ATOM 0 HA SER A 23 10.523 2.944 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.125 5.965 -0.254 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.604 5.113 -0.652 1.00 0.00 H new ATOM 0 HG SER A 23 10.432 5.767 -2.543 1.00 0.00 H new ATOM 288 N ARG A 24 9.697 4.909 2.234 1.00 0.00 N ATOM 289 CA ARG A 24 9.943 5.160 3.649 1.00 0.00 C ATOM 290 C ARG A 24 8.831 4.565 4.508 1.00 0.00 C ATOM 291 O ARG A 24 7.784 4.165 3.998 1.00 0.00 O ATOM 292 CB ARG A 24 10.054 6.664 3.910 1.00 0.00 C ATOM 293 CG ARG A 24 10.760 7.424 2.799 1.00 0.00 C ATOM 294 CD ARG A 24 11.500 8.638 3.339 1.00 0.00 C ATOM 295 NE ARG A 24 12.682 8.958 2.542 1.00 0.00 N ATOM 296 CZ ARG A 24 13.703 9.675 2.997 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.688 10.143 4.238 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.743 9.924 2.212 1.00 0.00 N ATOM 0 H ARG A 24 8.963 5.487 1.824 1.00 0.00 H new ATOM 0 HA ARG A 24 10.884 4.680 3.919 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.054 7.076 4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.590 6.823 4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.464 6.762 2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.031 7.742 2.054 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.828 9.496 3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.798 8.452 4.371 1.00 0.00 H new ATOM 0 HE ARG A 24 12.725 8.612 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.891 9.952 4.845 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.474 10.693 4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.759 9.565 1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.526 10.475 2.563 1.00 0.00 H new ATOM 312 N LYS A 25 9.066 4.508 5.814 1.00 0.00 N ATOM 313 CA LYS A 25 8.086 3.962 6.746 1.00 0.00 C ATOM 314 C LYS A 25 6.832 4.829 6.785 1.00 0.00 C ATOM 315 O LYS A 25 5.716 4.330 6.635 1.00 0.00 O ATOM 316 CB LYS A 25 8.689 3.855 8.148 1.00 0.00 C ATOM 317 CG LYS A 25 7.732 3.284 9.180 1.00 0.00 C ATOM 318 CD LYS A 25 7.478 1.804 8.945 1.00 0.00 C ATOM 319 CE LYS A 25 6.952 1.123 10.199 1.00 0.00 C ATOM 320 NZ LYS A 25 7.150 -0.352 10.154 1.00 0.00 N ATOM 0 H LYS A 25 9.928 4.834 6.252 1.00 0.00 H new ATOM 0 HA LYS A 25 7.808 2.966 6.400 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.579 3.228 8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.011 4.844 8.472 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.143 3.430 10.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.788 3.827 9.142 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.760 1.681 8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.402 1.321 8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.459 1.531 11.073 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.891 1.344 10.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.778 -0.779 11.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.645 -0.745 9.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.165 -0.564 10.070 1.00 0.00 H new ATOM 334 N TYR A 26 7.022 6.128 6.986 1.00 0.00 N ATOM 335 CA TYR A 26 5.906 7.064 7.046 1.00 0.00 C ATOM 336 C TYR A 26 5.053 6.976 5.784 1.00 0.00 C ATOM 337 O TYR A 26 3.824 6.990 5.850 1.00 0.00 O ATOM 338 CB TYR A 26 6.420 8.493 7.229 1.00 0.00 C ATOM 339 CG TYR A 26 6.612 9.239 5.928 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.759 9.057 5.164 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.649 10.125 5.463 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.939 9.737 3.975 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.820 10.807 4.274 1.00 0.00 C ATOM 344 CZ TYR A 26 6.967 10.610 3.534 1.00 0.00 C ATOM 345 OH TYR A 26 7.143 11.289 2.350 1.00 0.00 O ATOM 0 H TYR A 26 7.939 6.557 7.110 1.00 0.00 H new ATOM 0 HA TYR A 26 5.286 6.796 7.902 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.719 9.045 7.854 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.369 8.463 7.764 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.522 8.373 5.505 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.751 10.284 6.041 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.837 9.586 3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.060 11.491 3.926 1.00 0.00 H new ATOM 0 HH TYR A 26 6.366 11.862 2.183 1.00 0.00 H new ATOM 355 N GLN A 27 5.715 6.885 4.635 1.00 0.00 N ATOM 356 CA GLN A 27 5.019 6.794 3.357 1.00 0.00 C ATOM 357 C GLN A 27 3.949 5.708 3.396 1.00 0.00 C ATOM 358 O GLN A 27 2.948 5.782 2.682 1.00 0.00 O ATOM 359 CB GLN A 27 6.013 6.508 2.230 1.00 0.00 C ATOM 360 CG GLN A 27 6.957 7.665 1.944 1.00 0.00 C ATOM 361 CD GLN A 27 7.728 7.482 0.652 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.813 6.377 0.117 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.296 8.570 0.142 1.00 0.00 N ATOM 0 H GLN A 27 6.732 6.872 4.563 1.00 0.00 H new ATOM 0 HA GLN A 27 4.532 7.751 3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.600 5.627 2.489 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.461 6.267 1.322 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.385 8.592 1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.660 7.769 2.771 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.200 9.467 0.619 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.828 8.508 -0.726 1.00 0.00 H new ATOM 372 N LEU A 28 4.167 4.700 4.233 1.00 0.00 N ATOM 373 CA LEU A 28 3.222 3.597 4.365 1.00 0.00 C ATOM 374 C LEU A 28 2.132 3.932 5.378 1.00 0.00 C ATOM 375 O LEU A 28 0.943 3.762 5.104 1.00 0.00 O ATOM 376 CB LEU A 28 3.952 2.321 4.788 1.00 0.00 C ATOM 377 CG LEU A 28 3.086 1.229 5.417 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.931 0.866 4.495 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.924 -0.001 5.733 1.00 0.00 C ATOM 0 H LEU A 28 4.990 4.624 4.831 1.00 0.00 H new ATOM 0 HA LEU A 28 2.753 3.435 3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.449 1.903 3.912 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.733 2.592 5.499 1.00 0.00 H new ATOM 0 HG LEU A 28 2.673 1.613 6.350 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.326 0.087 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.315 1.748 4.319 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.324 0.502 3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.291 -0.768 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.366 -0.386 4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.716 0.268 6.432 1.00 0.00 H new ATOM 391 N ILE A 29 2.544 4.410 6.546 1.00 0.00 N ATOM 392 CA ILE A 29 1.603 4.773 7.598 1.00 0.00 C ATOM 393 C ILE A 29 0.483 5.654 7.054 1.00 0.00 C ATOM 394 O ILE A 29 -0.697 5.383 7.276 1.00 0.00 O ATOM 395 CB ILE A 29 2.305 5.510 8.754 1.00 0.00 C ATOM 396 CG1 ILE A 29 2.939 4.505 9.718 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.319 6.407 9.487 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.326 4.064 9.306 1.00 0.00 C ATOM 0 H ILE A 29 3.524 4.555 6.788 1.00 0.00 H new ATOM 0 HA ILE A 29 1.180 3.842 7.976 1.00 0.00 H new ATOM 0 HB ILE A 29 3.096 6.136 8.340 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.988 4.949 10.712 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.295 3.629 9.792 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.830 6.921 10.301 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.911 7.142 8.793 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.508 5.802 9.893 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.713 3.352 10.035 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.281 3.590 8.325 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.985 4.931 9.260 1.00 0.00 H new ATOM 410 N SER A 30 0.861 6.708 6.339 1.00 0.00 N ATOM 411 CA SER A 30 -0.110 7.631 5.765 1.00 0.00 C ATOM 412 C SER A 30 -1.176 6.876 4.976 1.00 0.00 C ATOM 413 O SER A 30 -2.350 7.248 4.981 1.00 0.00 O ATOM 414 CB SER A 30 0.591 8.643 4.857 1.00 0.00 C ATOM 415 OG SER A 30 -0.345 9.516 4.247 1.00 0.00 O ATOM 0 H SER A 30 1.834 6.944 6.143 1.00 0.00 H new ATOM 0 HA SER A 30 -0.596 8.163 6.583 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.308 9.223 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.156 8.116 4.088 1.00 0.00 H new ATOM 0 HG SER A 30 0.128 10.154 3.673 1.00 0.00 H new ATOM 421 N HIS A 31 -0.758 5.811 4.298 1.00 0.00 N ATOM 422 CA HIS A 31 -1.676 5.002 3.504 1.00 0.00 C ATOM 423 C HIS A 31 -2.609 4.197 4.404 1.00 0.00 C ATOM 424 O HIS A 31 -3.825 4.204 4.216 1.00 0.00 O ATOM 425 CB HIS A 31 -0.895 4.060 2.587 1.00 0.00 C ATOM 426 CG HIS A 31 -1.747 3.011 1.941 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.502 3.245 0.812 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.959 1.715 2.272 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.144 2.139 0.477 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.831 1.196 1.347 1.00 0.00 N ATOM 0 H HIS A 31 0.210 5.489 4.283 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.279 5.674 2.894 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.404 4.646 1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.109 3.573 3.164 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.557 4.133 0.313 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.523 1.188 3.108 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.811 2.026 -0.365 1.00 0.00 H new ATOM 438 N GLN A 32 -2.030 3.506 5.381 1.00 0.00 N ATOM 439 CA GLN A 32 -2.810 2.696 6.308 1.00 0.00 C ATOM 440 C GLN A 32 -4.004 3.479 6.845 1.00 0.00 C ATOM 441 O GLN A 32 -5.038 2.901 7.181 1.00 0.00 O ATOM 442 CB GLN A 32 -1.933 2.223 7.469 1.00 0.00 C ATOM 443 CG GLN A 32 -0.709 1.437 7.025 1.00 0.00 C ATOM 444 CD GLN A 32 -0.075 0.656 8.159 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.412 1.234 9.131 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.078 -0.667 8.040 1.00 0.00 N ATOM 0 H GLN A 32 -1.024 3.491 5.551 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.182 1.827 5.765 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.609 3.090 8.045 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.531 1.602 8.136 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.993 0.749 6.229 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.027 2.123 6.606 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.493 -1.104 7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.334 -1.246 8.772 1.00 0.00 H new ATOM 455 N ARG A 33 -3.853 4.797 6.922 1.00 0.00 N ATOM 456 CA ARG A 33 -4.919 5.660 7.419 1.00 0.00 C ATOM 457 C ARG A 33 -6.230 5.379 6.691 1.00 0.00 C ATOM 458 O ARG A 33 -7.307 5.428 7.287 1.00 0.00 O ATOM 459 CB ARG A 33 -4.534 7.131 7.249 1.00 0.00 C ATOM 460 CG ARG A 33 -3.165 7.472 7.816 1.00 0.00 C ATOM 461 CD ARG A 33 -3.123 7.279 9.324 1.00 0.00 C ATOM 462 NE ARG A 33 -3.548 8.478 10.041 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.316 8.682 11.333 1.00 0.00 C ATOM 464 NH1 ARG A 33 -2.667 7.772 12.046 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.734 9.799 11.915 1.00 0.00 N ATOM 0 H ARG A 33 -3.004 5.291 6.647 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.059 5.448 8.479 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.551 7.382 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.285 7.753 7.736 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.409 6.843 7.346 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.916 8.505 7.573 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.767 6.444 9.601 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.110 7.015 9.628 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.050 9.198 9.522 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.344 6.912 11.603 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.491 7.932 13.038 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.234 10.502 11.370 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.555 9.955 12.907 1.00 0.00 H new ATOM 479 N THR A 34 -6.132 5.085 5.398 1.00 0.00 N ATOM 480 CA THR A 34 -7.309 4.798 4.588 1.00 0.00 C ATOM 481 C THR A 34 -8.052 3.574 5.111 1.00 0.00 C ATOM 482 O THR A 34 -9.282 3.526 5.093 1.00 0.00 O ATOM 483 CB THR A 34 -6.933 4.565 3.113 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.258 3.310 2.972 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.043 5.686 2.597 1.00 0.00 C ATOM 0 H THR A 34 -5.249 5.039 4.889 1.00 0.00 H new ATOM 0 HA THR A 34 -7.959 5.670 4.656 1.00 0.00 H new ATOM 0 HB THR A 34 -7.851 4.552 2.525 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.361 3.375 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.791 5.499 1.553 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.571 6.636 2.678 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.129 5.727 3.189 1.00 0.00 H new ATOM 493 N HIS A 35 -7.296 2.585 5.579 1.00 0.00 N ATOM 494 CA HIS A 35 -7.884 1.360 6.110 1.00 0.00 C ATOM 495 C HIS A 35 -8.535 1.612 7.466 1.00 0.00 C ATOM 496 O HIS A 35 -9.598 1.069 7.766 1.00 0.00 O ATOM 497 CB HIS A 35 -6.817 0.272 6.237 1.00 0.00 C ATOM 498 CG HIS A 35 -6.387 -0.303 4.923 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.199 -1.107 4.151 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.222 -0.184 4.243 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.551 -1.459 3.055 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.350 -0.912 3.086 1.00 0.00 N ATOM 0 H HIS A 35 -6.277 2.608 5.601 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.654 1.025 5.415 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.946 0.686 6.745 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.201 -0.530 6.867 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.354 0.379 4.553 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.938 -2.088 2.267 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.634 -1.014 2.367 1.00 0.00 H new