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 15 CYS SG : rot 100:sc= -0.922 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.768 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.4 K(o=-3.9,f=-5.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.827 X(o=-3.9,f=-4.3) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -1.85 K(o=-2.6,f=-0.01) USER MOD Set 2.2: A 32 GLN : amide:sc= -0.763 K(o=-2.6,f=-0.14) USER MOD Single : A 11 ASN : amide:sc=-0.00283 K(o=-0.0028,f=0.57) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.227 (180deg=-0.946) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.253 K(o=-0.25,f=-2.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 0.557 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.242 -1.584 -1.769 1.00 0.00 N ATOM 103 CA ASN A 11 10.091 -1.225 -0.948 1.00 0.00 C ATOM 104 C ASN A 11 10.084 -2.019 0.355 1.00 0.00 C ATOM 105 O ASN A 11 9.342 -2.988 0.516 1.00 0.00 O ATOM 106 CB ASN A 11 8.792 -1.474 -1.717 1.00 0.00 C ATOM 107 CG ASN A 11 8.888 -2.672 -2.641 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.945 -3.816 -2.189 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.905 -2.415 -3.944 1.00 0.00 N ATOM 0 HA ASN A 11 10.165 -0.165 -0.707 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.978 -1.629 -1.009 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.543 -0.588 -2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.967 -3.181 -4.614 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.856 -1.451 -4.274 1.00 0.00 H new ATOM 116 N PRO A 12 10.928 -1.599 1.309 1.00 0.00 N ATOM 117 CA PRO A 12 11.038 -2.255 2.615 1.00 0.00 C ATOM 118 C PRO A 12 9.800 -2.038 3.478 1.00 0.00 C ATOM 119 O PRO A 12 9.683 -2.603 4.566 1.00 0.00 O ATOM 120 CB PRO A 12 12.257 -1.582 3.249 1.00 0.00 C ATOM 121 CG PRO A 12 12.340 -0.249 2.590 1.00 0.00 C ATOM 122 CD PRO A 12 11.842 -0.450 1.185 1.00 0.00 C ATOM 0 HA PRO A 12 11.133 -3.337 2.521 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.138 -1.483 4.328 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.163 -2.164 3.080 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.732 0.486 3.118 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.364 0.124 2.591 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.327 0.435 0.811 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.659 -0.659 0.495 1.00 0.00 H new ATOM 130 N TYR A 13 8.878 -1.217 2.987 1.00 0.00 N ATOM 131 CA TYR A 13 7.650 -0.923 3.715 1.00 0.00 C ATOM 132 C TYR A 13 6.423 -1.270 2.876 1.00 0.00 C ATOM 133 O TYR A 13 6.089 -0.563 1.926 1.00 0.00 O ATOM 134 CB TYR A 13 7.609 0.553 4.114 1.00 0.00 C ATOM 135 CG TYR A 13 8.850 1.019 4.839 1.00 0.00 C ATOM 136 CD1 TYR A 13 8.997 0.816 6.206 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.876 1.663 4.159 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.130 1.241 6.874 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.013 2.090 4.818 1.00 0.00 C ATOM 140 CZ TYR A 13 11.135 1.877 6.175 1.00 0.00 C ATOM 141 OH TYR A 13 12.265 2.302 6.836 1.00 0.00 O ATOM 0 H TYR A 13 8.958 -0.743 2.087 1.00 0.00 H new ATOM 0 HA TYR A 13 7.636 -1.536 4.616 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.473 1.159 3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.741 0.725 4.750 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.212 0.318 6.756 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.783 1.833 3.096 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.228 1.076 7.937 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.802 2.588 4.273 1.00 0.00 H new ATOM 0 HH TYR A 13 12.875 2.729 6.199 1.00 0.00 H new ATOM 151 N GLU A 14 5.758 -2.363 3.236 1.00 0.00 N ATOM 152 CA GLU A 14 4.569 -2.803 2.516 1.00 0.00 C ATOM 153 C GLU A 14 3.357 -2.848 3.443 1.00 0.00 C ATOM 154 O GLU A 14 3.475 -3.187 4.621 1.00 0.00 O ATOM 155 CB GLU A 14 4.802 -4.183 1.897 1.00 0.00 C ATOM 156 CG GLU A 14 5.346 -4.130 0.479 1.00 0.00 C ATOM 157 CD GLU A 14 6.224 -5.321 0.147 1.00 0.00 C ATOM 158 OE1 GLU A 14 5.757 -6.467 0.310 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.379 -5.105 -0.278 1.00 0.00 O ATOM 0 H GLU A 14 6.022 -2.959 4.021 1.00 0.00 H new ATOM 0 HA GLU A 14 4.371 -2.084 1.721 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.498 -4.740 2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.862 -4.735 1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.514 -4.089 -0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.920 -3.212 0.348 1.00 0.00 H new ATOM 166 N CYS A 15 2.193 -2.503 2.903 1.00 0.00 N ATOM 167 CA CYS A 15 0.960 -2.502 3.680 1.00 0.00 C ATOM 168 C CYS A 15 0.476 -3.927 3.935 1.00 0.00 C ATOM 169 O CYS A 15 0.240 -4.691 2.998 1.00 0.00 O ATOM 170 CB CYS A 15 -0.125 -1.706 2.952 1.00 0.00 C ATOM 171 SG CYS A 15 -1.667 -1.510 3.902 1.00 0.00 S ATOM 0 H CYS A 15 2.078 -2.220 1.930 1.00 0.00 H new ATOM 0 HA CYS A 15 1.166 -2.030 4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.266 -0.719 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.353 -2.202 2.008 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.692 -0.332 4.451 1.00 0.00 H new ATOM 176 N HIS A 16 0.330 -4.277 5.208 1.00 0.00 N ATOM 177 CA HIS A 16 -0.127 -5.610 5.587 1.00 0.00 C ATOM 178 C HIS A 16 -1.650 -5.691 5.559 1.00 0.00 C ATOM 179 O HIS A 16 -2.256 -6.414 6.348 1.00 0.00 O ATOM 180 CB HIS A 16 0.390 -5.972 6.980 1.00 0.00 C ATOM 181 CG HIS A 16 -0.026 -5.003 8.044 1.00 0.00 C ATOM 182 ND1 HIS A 16 0.875 -4.280 8.796 1.00 0.00 N ATOM 183 CD2 HIS A 16 -1.255 -4.638 8.478 1.00 0.00 C ATOM 184 CE1 HIS A 16 0.218 -3.513 9.648 1.00 0.00 C ATOM 185 NE2 HIS A 16 -1.076 -3.712 9.475 1.00 0.00 N ATOM 0 H HIS A 16 0.521 -3.657 5.995 1.00 0.00 H new ATOM 0 HA HIS A 16 0.270 -6.323 4.864 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.030 -6.966 7.245 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.478 -6.024 6.953 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.200 -5.007 8.109 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.663 -2.838 10.364 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.822 -3.252 9.998 1.00 0.00 H new ATOM 193 N GLU A 17 -2.261 -4.943 4.646 1.00 0.00 N ATOM 194 CA GLU A 17 -3.713 -4.929 4.518 1.00 0.00 C ATOM 195 C GLU A 17 -4.135 -5.210 3.078 1.00 0.00 C ATOM 196 O GLU A 17 -4.956 -6.091 2.820 1.00 0.00 O ATOM 197 CB GLU A 17 -4.275 -3.580 4.971 1.00 0.00 C ATOM 198 CG GLU A 17 -3.846 -3.183 6.373 1.00 0.00 C ATOM 199 CD GLU A 17 -4.698 -2.069 6.951 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.831 -2.355 7.390 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.231 -0.911 6.963 1.00 0.00 O ATOM 0 H GLU A 17 -1.773 -4.339 3.984 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.116 -5.715 5.157 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.955 -2.809 4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.364 -3.617 4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.902 -4.054 7.026 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.804 -2.865 6.354 1.00 0.00 H new ATOM 208 N CYS A 18 -3.568 -4.455 2.144 1.00 0.00 N ATOM 209 CA CYS A 18 -3.884 -4.620 0.730 1.00 0.00 C ATOM 210 C CYS A 18 -2.700 -5.215 -0.026 1.00 0.00 C ATOM 211 O CYS A 18 -2.862 -6.128 -0.835 1.00 0.00 O ATOM 212 CB CYS A 18 -4.273 -3.275 0.113 1.00 0.00 C ATOM 213 SG CYS A 18 -2.952 -2.022 0.165 1.00 0.00 S ATOM 0 H CYS A 18 -2.887 -3.722 2.341 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.726 -5.307 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.567 -3.435 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.147 -2.887 0.636 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.562 -1.853 1.394 1.00 0.00 H new ATOM 218 N GLY A 19 -1.508 -4.691 0.244 1.00 0.00 N ATOM 219 CA GLY A 19 -0.314 -5.183 -0.419 1.00 0.00 C ATOM 220 C GLY A 19 0.458 -4.080 -1.116 1.00 0.00 C ATOM 221 O GLY A 19 1.163 -4.328 -2.094 1.00 0.00 O ATOM 0 H GLY A 19 -1.348 -3.935 0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.332 -5.667 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.594 -5.943 -1.148 1.00 0.00 H new ATOM 225 N LYS A 20 0.324 -2.858 -0.613 1.00 0.00 N ATOM 226 CA LYS A 20 1.014 -1.711 -1.193 1.00 0.00 C ATOM 227 C LYS A 20 2.480 -1.689 -0.772 1.00 0.00 C ATOM 228 O LYS A 20 2.910 -2.489 0.058 1.00 0.00 O ATOM 229 CB LYS A 20 0.331 -0.410 -0.768 1.00 0.00 C ATOM 230 CG LYS A 20 0.446 0.702 -1.797 1.00 0.00 C ATOM 231 CD LYS A 20 -0.764 1.620 -1.763 1.00 0.00 C ATOM 232 CE LYS A 20 -1.062 2.202 -3.136 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.329 1.137 -4.143 1.00 0.00 N ATOM 0 H LYS A 20 -0.256 -2.636 0.196 1.00 0.00 H new ATOM 0 HA LYS A 20 0.967 -1.801 -2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.723 -0.609 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.767 -0.071 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.349 1.282 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.548 0.269 -2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.632 1.066 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.588 2.429 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.925 2.865 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.218 2.809 -3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.960 1.508 -4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.432 0.834 -4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.781 0.325 -3.677 1.00 0.00 H new ATOM 247 N ALA A 21 3.243 -0.767 -1.351 1.00 0.00 N ATOM 248 CA ALA A 21 4.660 -0.638 -1.033 1.00 0.00 C ATOM 249 C ALA A 21 5.084 0.826 -1.000 1.00 0.00 C ATOM 250 O ALA A 21 4.577 1.647 -1.764 1.00 0.00 O ATOM 251 CB ALA A 21 5.499 -1.411 -2.040 1.00 0.00 C ATOM 0 H ALA A 21 2.903 -0.099 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 21 4.825 -1.059 -0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.555 -1.306 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.222 -2.465 -2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.322 -1.016 -3.040 1.00 0.00 H new ATOM 257 N PHE A 22 6.017 1.147 -0.110 1.00 0.00 N ATOM 258 CA PHE A 22 6.509 2.513 0.023 1.00 0.00 C ATOM 259 C PHE A 22 8.012 2.527 0.286 1.00 0.00 C ATOM 260 O PHE A 22 8.579 1.545 0.765 1.00 0.00 O ATOM 261 CB PHE A 22 5.775 3.233 1.157 1.00 0.00 C ATOM 262 CG PHE A 22 4.282 3.080 1.097 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.683 1.872 1.415 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.478 4.145 0.723 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.310 1.729 1.359 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.104 4.007 0.666 1.00 0.00 C ATOM 267 CZ PHE A 22 1.519 2.798 0.986 1.00 0.00 C ATOM 0 H PHE A 22 6.448 0.480 0.530 1.00 0.00 H new ATOM 0 HA PHE A 22 6.317 3.035 -0.915 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.133 2.849 2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.025 4.293 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.296 1.033 1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.930 5.093 0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.855 0.781 1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.488 4.844 0.371 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.445 2.688 0.945 1.00 0.00 H new ATOM 277 N SER A 23 8.652 3.648 -0.032 1.00 0.00 N ATOM 278 CA SER A 23 10.090 3.790 0.165 1.00 0.00 C ATOM 279 C SER A 23 10.422 3.956 1.645 1.00 0.00 C ATOM 280 O SER A 23 11.283 3.258 2.181 1.00 0.00 O ATOM 281 CB SER A 23 10.619 4.988 -0.626 1.00 0.00 C ATOM 282 OG SER A 23 10.202 4.930 -1.979 1.00 0.00 O ATOM 0 H SER A 23 8.197 4.471 -0.427 1.00 0.00 H new ATOM 0 HA SER A 23 10.573 2.883 -0.198 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.264 5.913 -0.172 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.708 5.007 -0.578 1.00 0.00 H new ATOM 0 HG SER A 23 10.551 5.707 -2.463 1.00 0.00 H new ATOM 288 N ARG A 24 9.732 4.885 2.298 1.00 0.00 N ATOM 289 CA ARG A 24 9.954 5.145 3.716 1.00 0.00 C ATOM 290 C ARG A 24 8.821 4.567 4.558 1.00 0.00 C ATOM 291 O ARG A 24 7.769 4.198 4.035 1.00 0.00 O ATOM 292 CB ARG A 24 10.074 6.650 3.968 1.00 0.00 C ATOM 293 CG ARG A 24 10.813 7.394 2.868 1.00 0.00 C ATOM 294 CD ARG A 24 11.410 8.696 3.380 1.00 0.00 C ATOM 295 NE ARG A 24 12.641 9.048 2.677 1.00 0.00 N ATOM 296 CZ ARG A 24 13.839 8.585 3.015 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.967 7.755 4.042 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.912 8.952 2.326 1.00 0.00 N ATOM 0 H ARG A 24 9.015 5.470 1.869 1.00 0.00 H new ATOM 0 HA ARG A 24 10.885 4.659 4.007 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.075 7.073 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.590 6.811 4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.606 6.761 2.468 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.128 7.605 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.683 9.499 3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.615 8.606 4.447 1.00 0.00 H new ATOM 0 HE ARG A 24 12.577 9.685 1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.144 7.471 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.888 7.401 4.300 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.817 9.590 1.536 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.832 8.596 2.586 1.00 0.00 H new ATOM 312 N LYS A 25 9.043 4.489 5.866 1.00 0.00 N ATOM 313 CA LYS A 25 8.042 3.956 6.782 1.00 0.00 C ATOM 314 C LYS A 25 6.793 4.831 6.792 1.00 0.00 C ATOM 315 O LYS A 25 5.680 4.342 6.598 1.00 0.00 O ATOM 316 CB LYS A 25 8.618 3.855 8.197 1.00 0.00 C ATOM 317 CG LYS A 25 7.584 3.499 9.250 1.00 0.00 C ATOM 318 CD LYS A 25 7.083 2.074 9.080 1.00 0.00 C ATOM 319 CE LYS A 25 6.564 1.505 10.392 1.00 0.00 C ATOM 320 NZ LYS A 25 5.668 0.337 10.174 1.00 0.00 N ATOM 0 H LYS A 25 9.908 4.789 6.315 1.00 0.00 H new ATOM 0 HA LYS A 25 7.764 2.960 6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.407 3.103 8.206 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.080 4.806 8.461 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.019 3.617 10.243 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.744 4.191 9.185 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.289 2.053 8.334 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.890 1.446 8.704 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.406 1.205 11.016 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.024 2.280 10.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.336 -0.022 11.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.851 0.628 9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.190 -0.413 9.678 1.00 0.00 H new ATOM 334 N TYR A 26 6.984 6.126 7.016 1.00 0.00 N ATOM 335 CA TYR A 26 5.873 7.068 7.051 1.00 0.00 C ATOM 336 C TYR A 26 5.036 6.972 5.779 1.00 0.00 C ATOM 337 O TYR A 26 3.807 7.003 5.828 1.00 0.00 O ATOM 338 CB TYR A 26 6.392 8.496 7.227 1.00 0.00 C ATOM 339 CG TYR A 26 6.555 9.246 5.924 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.672 9.048 5.121 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.593 10.152 5.497 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.825 9.731 3.930 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.738 10.839 4.306 1.00 0.00 C ATOM 344 CZ TYR A 26 6.855 10.625 3.527 1.00 0.00 C ATOM 345 OH TYR A 26 7.003 11.308 2.342 1.00 0.00 O ATOM 0 H TYR A 26 7.899 6.547 7.176 1.00 0.00 H new ATOM 0 HA TYR A 26 5.240 6.812 7.901 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.705 9.047 7.870 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.353 8.464 7.741 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.433 8.348 5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.717 10.323 6.105 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.699 9.566 3.318 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.980 11.540 3.988 1.00 0.00 H new ATOM 0 HH TYR A 26 6.232 11.897 2.205 1.00 0.00 H new ATOM 355 N GLN A 27 5.714 6.855 4.641 1.00 0.00 N ATOM 356 CA GLN A 27 5.034 6.755 3.355 1.00 0.00 C ATOM 357 C GLN A 27 3.968 5.664 3.386 1.00 0.00 C ATOM 358 O GLN A 27 2.981 5.725 2.653 1.00 0.00 O ATOM 359 CB GLN A 27 6.043 6.466 2.242 1.00 0.00 C ATOM 360 CG GLN A 27 6.963 7.637 1.937 1.00 0.00 C ATOM 361 CD GLN A 27 7.491 7.610 0.516 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.049 6.808 -0.307 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.441 8.489 0.220 1.00 0.00 N ATOM 0 H GLN A 27 6.732 6.827 4.584 1.00 0.00 H new ATOM 0 HA GLN A 27 4.546 7.709 3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.647 5.604 2.525 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.503 6.193 1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.424 8.570 2.103 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.802 7.626 2.633 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.778 9.136 0.933 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.834 8.518 -0.721 1.00 0.00 H new ATOM 372 N LEU A 28 4.174 4.667 4.240 1.00 0.00 N ATOM 373 CA LEU A 28 3.231 3.562 4.367 1.00 0.00 C ATOM 374 C LEU A 28 2.141 3.890 5.382 1.00 0.00 C ATOM 375 O LEU A 28 0.956 3.669 5.129 1.00 0.00 O ATOM 376 CB LEU A 28 3.964 2.285 4.783 1.00 0.00 C ATOM 377 CG LEU A 28 3.107 1.203 5.440 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.836 0.968 4.638 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.897 -0.090 5.583 1.00 0.00 C ATOM 0 H LEU A 28 4.986 4.602 4.854 1.00 0.00 H new ATOM 0 HA LEU A 28 2.762 3.404 3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.438 1.858 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.763 2.557 5.473 1.00 0.00 H new ATOM 0 HG LEU A 28 2.825 1.545 6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.239 0.195 5.121 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.261 1.893 4.588 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.096 0.648 3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.271 -0.849 6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.210 -0.436 4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.777 0.088 6.201 1.00 0.00 H new ATOM 391 N ILE A 29 2.549 4.420 6.530 1.00 0.00 N ATOM 392 CA ILE A 29 1.607 4.781 7.582 1.00 0.00 C ATOM 393 C ILE A 29 0.503 5.685 7.044 1.00 0.00 C ATOM 394 O ILE A 29 -0.679 5.455 7.295 1.00 0.00 O ATOM 395 CB ILE A 29 2.314 5.493 8.750 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.067 4.479 9.613 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.306 6.264 9.589 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.360 3.998 8.991 1.00 0.00 C ATOM 0 H ILE A 29 3.526 4.609 6.755 1.00 0.00 H new ATOM 0 HA ILE A 29 1.168 3.852 7.946 1.00 0.00 H new ATOM 0 HB ILE A 29 3.035 6.201 8.341 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.285 4.929 10.582 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.421 3.621 9.798 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.821 6.762 10.411 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.810 7.009 8.967 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.564 5.574 9.991 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.840 3.282 9.658 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.148 3.518 8.035 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.025 4.847 8.831 1.00 0.00 H new ATOM 410 N SER A 30 0.898 6.714 6.301 1.00 0.00 N ATOM 411 CA SER A 30 -0.058 7.655 5.728 1.00 0.00 C ATOM 412 C SER A 30 -1.118 6.922 4.912 1.00 0.00 C ATOM 413 O SER A 30 -2.267 7.360 4.829 1.00 0.00 O ATOM 414 CB SER A 30 0.665 8.676 4.847 1.00 0.00 C ATOM 415 OG SER A 30 -0.100 9.861 4.709 1.00 0.00 O ATOM 0 H SER A 30 1.873 6.917 6.082 1.00 0.00 H new ATOM 0 HA SER A 30 -0.552 8.178 6.547 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.636 8.914 5.282 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.854 8.244 3.864 1.00 0.00 H new ATOM 0 HG SER A 30 0.384 10.498 4.143 1.00 0.00 H new ATOM 421 N HIS A 31 -0.725 5.804 4.310 1.00 0.00 N ATOM 422 CA HIS A 31 -1.641 5.009 3.500 1.00 0.00 C ATOM 423 C HIS A 31 -2.591 4.206 4.383 1.00 0.00 C ATOM 424 O HIS A 31 -3.800 4.191 4.157 1.00 0.00 O ATOM 425 CB HIS A 31 -0.859 4.068 2.583 1.00 0.00 C ATOM 426 CG HIS A 31 -1.715 3.038 1.912 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.447 3.294 0.772 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.952 1.742 2.226 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.099 2.202 0.415 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.815 1.246 1.280 1.00 0.00 N ATOM 0 H HIS A 31 0.221 5.428 4.368 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.232 5.691 2.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.349 4.657 1.821 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.088 3.564 3.165 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.539 1.200 3.064 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.753 2.107 -0.439 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.178 0.293 1.250 1.00 0.00 H new ATOM 438 N GLN A 32 -2.034 3.540 5.390 1.00 0.00 N ATOM 439 CA GLN A 32 -2.832 2.734 6.306 1.00 0.00 C ATOM 440 C GLN A 32 -4.024 3.527 6.831 1.00 0.00 C ATOM 441 O GLN A 32 -5.066 2.957 7.156 1.00 0.00 O ATOM 442 CB GLN A 32 -1.971 2.250 7.474 1.00 0.00 C ATOM 443 CG GLN A 32 -0.748 1.458 7.042 1.00 0.00 C ATOM 444 CD GLN A 32 -0.186 0.597 8.156 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.158 1.095 9.228 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.091 -0.704 7.907 1.00 0.00 N ATOM 0 H GLN A 32 -1.034 3.543 5.592 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.207 1.870 5.758 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.648 3.112 8.058 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.581 1.631 8.132 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.011 0.824 6.196 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.023 2.147 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.388 -1.073 7.004 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.279 -1.334 8.619 1.00 0.00 H new ATOM 455 N ARG A 33 -3.864 4.843 6.912 1.00 0.00 N ATOM 456 CA ARG A 33 -4.927 5.714 7.400 1.00 0.00 C ATOM 457 C ARG A 33 -6.239 5.428 6.676 1.00 0.00 C ATOM 458 O ARG A 33 -7.320 5.549 7.254 1.00 0.00 O ATOM 459 CB ARG A 33 -4.539 7.182 7.213 1.00 0.00 C ATOM 460 CG ARG A 33 -3.184 7.534 7.806 1.00 0.00 C ATOM 461 CD ARG A 33 -3.188 7.403 9.321 1.00 0.00 C ATOM 462 NE ARG A 33 -3.613 8.638 9.976 1.00 0.00 N ATOM 463 CZ ARG A 33 -4.116 8.683 11.204 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.257 7.568 11.908 1.00 0.00 N ATOM 465 NH2 ARG A 33 -4.479 9.846 11.731 1.00 0.00 N ATOM 0 H ARG A 33 -3.008 5.330 6.646 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.067 5.515 8.462 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.532 7.414 6.148 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.301 7.812 7.671 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.420 6.880 7.385 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.918 8.554 7.529 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.853 6.590 9.613 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.189 7.136 9.664 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.518 9.514 9.462 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.979 6.673 11.506 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.644 7.606 12.851 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.372 10.706 11.193 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.865 9.880 12.674 1.00 0.00 H new ATOM 479 N THR A 34 -6.137 5.047 5.406 1.00 0.00 N ATOM 480 CA THR A 34 -7.315 4.746 4.602 1.00 0.00 C ATOM 481 C THR A 34 -8.035 3.508 5.124 1.00 0.00 C ATOM 482 O THR A 34 -9.264 3.442 5.115 1.00 0.00 O ATOM 483 CB THR A 34 -6.944 4.524 3.123 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.286 3.262 2.967 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.040 5.639 2.619 1.00 0.00 C ATOM 0 H THR A 34 -5.251 4.940 4.913 1.00 0.00 H new ATOM 0 HA THR A 34 -7.978 5.608 4.678 1.00 0.00 H new ATOM 0 HB THR A 34 -7.862 4.529 2.536 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.383 3.315 3.344 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.791 5.461 1.573 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.555 6.595 2.712 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.125 5.661 3.211 1.00 0.00 H new ATOM 493 N HIS A 35 -7.261 2.527 5.580 1.00 0.00 N ATOM 494 CA HIS A 35 -7.826 1.290 6.108 1.00 0.00 C ATOM 495 C HIS A 35 -8.457 1.523 7.478 1.00 0.00 C ATOM 496 O HIS A 35 -9.523 0.987 7.780 1.00 0.00 O ATOM 497 CB HIS A 35 -6.746 0.213 6.207 1.00 0.00 C ATOM 498 CG HIS A 35 -6.343 -0.354 4.881 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.164 -1.167 4.128 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.197 -0.220 4.173 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.540 -1.510 3.015 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.345 -0.948 3.017 1.00 0.00 N ATOM 0 H HIS A 35 -6.242 2.565 5.594 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.603 0.952 5.422 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.867 0.635 6.695 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.107 -0.595 6.844 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.328 0.352 4.463 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.939 -2.142 2.236 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.646 -1.039 2.280 1.00 0.00 H new