USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 10:sc= -0.604 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 1.18 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.78 K(o=-8.3,f=-12!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.05! C(o=-8.3!,f=-11!) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -0.0314 F(o=-0.65,f=-0.031) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.189 K(o=-0.19,f=-0.74) USER MOD Single : A 30 GLN : amide:sc= -0.135 K(o=-0.13,f=-2!) USER MOD Single : A 32 GLN : amide:sc= -0.108 K(o=-0.11,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.995 -8.113 -5.520 1.00 0.00 N ATOM 103 CA ARG A 11 -7.648 -6.908 -6.017 1.00 0.00 C ATOM 104 C ARG A 11 -7.418 -6.745 -7.517 1.00 0.00 C ATOM 105 O ARG A 11 -6.362 -7.086 -8.049 1.00 0.00 O ATOM 106 CB ARG A 11 -7.127 -5.676 -5.274 1.00 0.00 C ATOM 107 CG ARG A 11 -7.522 -5.639 -3.806 1.00 0.00 C ATOM 108 CD ARG A 11 -6.614 -6.520 -2.963 1.00 0.00 C ATOM 109 NE ARG A 11 -7.065 -6.601 -1.576 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.800 -5.673 -0.663 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.093 -4.600 -0.989 1.00 0.00 N ATOM 112 NH2 ARG A 11 -7.245 -5.817 0.579 1.00 0.00 N ATOM 0 HA ARG A 11 -8.719 -7.005 -5.839 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.040 -5.649 -5.350 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.504 -4.779 -5.766 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.476 -4.613 -3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.555 -5.970 -3.697 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.580 -7.521 -3.392 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.598 -6.126 -2.992 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.613 -7.414 -1.293 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.751 -4.485 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.891 -3.889 -0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.791 -6.640 0.833 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.041 -5.104 1.280 1.00 0.00 H new ATOM 126 N PRO A 12 -8.431 -6.211 -8.216 1.00 0.00 N ATOM 127 CA PRO A 12 -8.363 -5.990 -9.664 1.00 0.00 C ATOM 128 C PRO A 12 -7.390 -4.877 -10.036 1.00 0.00 C ATOM 129 O PRO A 12 -7.158 -4.610 -11.215 1.00 0.00 O ATOM 130 CB PRO A 12 -9.795 -5.593 -10.029 1.00 0.00 C ATOM 131 CG PRO A 12 -10.362 -5.022 -8.775 1.00 0.00 C ATOM 132 CD PRO A 12 -9.719 -5.781 -7.647 1.00 0.00 C ATOM 0 HA PRO A 12 -8.002 -6.871 -10.194 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.809 -4.863 -10.838 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.371 -6.455 -10.367 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.148 -3.956 -8.700 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.446 -5.132 -8.751 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.580 -5.152 -6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.326 -6.632 -7.338 1.00 0.00 H new ATOM 140 N HIS A 13 -6.822 -4.230 -9.023 1.00 0.00 N ATOM 141 CA HIS A 13 -5.872 -3.146 -9.244 1.00 0.00 C ATOM 142 C HIS A 13 -4.498 -3.505 -8.686 1.00 0.00 C ATOM 143 O HIS A 13 -4.269 -3.437 -7.479 1.00 0.00 O ATOM 144 CB HIS A 13 -6.378 -1.857 -8.596 1.00 0.00 C ATOM 145 CG HIS A 13 -7.765 -1.480 -9.015 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.888 -1.285 -8.285 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.121 -1.260 -10.329 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -9.892 -0.954 -9.162 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.403 -0.945 -10.389 1.00 0.00 N flip ATOM 0 H HIS A 13 -7.003 -4.438 -8.041 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.778 -2.991 -10.319 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.353 -1.971 -7.512 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.698 -1.043 -8.847 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -8.973 -1.368 -7.272 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.456 -1.334 -11.177 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.915 -0.736 -8.892 1.00 0.00 H new ATOM 157 N LYS A 14 -3.587 -3.888 -9.574 1.00 0.00 N ATOM 158 CA LYS A 14 -2.235 -4.257 -9.172 1.00 0.00 C ATOM 159 C LYS A 14 -1.215 -3.260 -9.712 1.00 0.00 C ATOM 160 O LYS A 14 -1.176 -2.983 -10.911 1.00 0.00 O ATOM 161 CB LYS A 14 -1.899 -5.665 -9.669 1.00 0.00 C ATOM 162 CG LYS A 14 -0.469 -6.087 -9.382 1.00 0.00 C ATOM 163 CD LYS A 14 -0.147 -7.432 -10.011 1.00 0.00 C ATOM 164 CE LYS A 14 1.265 -7.884 -9.670 1.00 0.00 C ATOM 165 NZ LYS A 14 1.330 -8.539 -8.335 1.00 0.00 N ATOM 0 H LYS A 14 -3.761 -3.951 -10.577 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.191 -4.242 -8.083 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.580 -6.378 -9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.074 -5.713 -10.744 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.218 -5.332 -9.764 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.314 -6.142 -8.304 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.862 -8.178 -9.664 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.257 -7.364 -11.093 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.618 -8.578 -10.433 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.935 -7.025 -9.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.308 -8.833 -8.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.017 -7.869 -7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.710 -9.374 -8.327 1.00 0.00 H new ATOM 179 N CYS A 15 -0.389 -2.724 -8.819 1.00 0.00 N ATOM 180 CA CYS A 15 0.633 -1.758 -9.206 1.00 0.00 C ATOM 181 C CYS A 15 1.624 -2.378 -10.186 1.00 0.00 C ATOM 182 O CYS A 15 2.257 -3.389 -9.889 1.00 0.00 O ATOM 183 CB CYS A 15 1.374 -1.246 -7.969 1.00 0.00 C ATOM 184 SG CYS A 15 2.568 0.086 -8.316 1.00 0.00 S ATOM 0 H CYS A 15 -0.407 -2.942 -7.823 1.00 0.00 H new ATOM 0 HA CYS A 15 0.139 -0.920 -9.698 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.644 -0.885 -7.245 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.900 -2.079 -7.503 1.00 0.00 H new ATOM 0 HG CYS A 15 2.414 0.499 -9.539 1.00 0.00 H new ATOM 189 N ASN A 16 1.753 -1.762 -11.357 1.00 0.00 N ATOM 190 CA ASN A 16 2.667 -2.253 -12.382 1.00 0.00 C ATOM 191 C ASN A 16 4.067 -1.678 -12.184 1.00 0.00 C ATOM 192 O ASN A 16 4.864 -1.625 -13.119 1.00 0.00 O ATOM 193 CB ASN A 16 2.148 -1.889 -13.775 1.00 0.00 C ATOM 194 CG ASN A 16 1.107 -2.871 -14.278 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.135 -4.053 -13.935 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.181 -2.383 -15.096 1.00 0.00 N ATOM 0 H ASN A 16 1.236 -0.923 -11.619 1.00 0.00 H new ATOM 0 HA ASN A 16 2.722 -3.338 -12.293 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.717 -0.888 -13.749 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.983 -1.859 -14.475 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.546 -2.995 -15.467 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.197 -1.396 -15.353 1.00 0.00 H new ATOM 203 N GLU A 17 4.357 -1.252 -10.959 1.00 0.00 N ATOM 204 CA GLU A 17 5.660 -0.681 -10.638 1.00 0.00 C ATOM 205 C GLU A 17 6.365 -1.506 -9.565 1.00 0.00 C ATOM 206 O GLU A 17 7.580 -1.704 -9.616 1.00 0.00 O ATOM 207 CB GLU A 17 5.506 0.766 -10.165 1.00 0.00 C ATOM 208 CG GLU A 17 4.825 1.669 -11.181 1.00 0.00 C ATOM 209 CD GLU A 17 5.765 2.120 -12.282 1.00 0.00 C ATOM 210 OE1 GLU A 17 6.924 2.463 -11.967 1.00 0.00 O ATOM 211 OE2 GLU A 17 5.342 2.132 -13.456 1.00 0.00 O ATOM 0 H GLU A 17 3.708 -1.291 -10.173 1.00 0.00 H new ATOM 0 HA GLU A 17 6.268 -0.696 -11.543 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.932 0.777 -9.239 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.491 1.171 -9.934 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.981 1.140 -11.623 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.422 2.544 -10.671 1.00 0.00 H new ATOM 218 N CYS A 18 5.595 -1.984 -8.593 1.00 0.00 N ATOM 219 CA CYS A 18 6.144 -2.786 -7.506 1.00 0.00 C ATOM 220 C CYS A 18 5.351 -4.077 -7.329 1.00 0.00 C ATOM 221 O CYS A 18 5.922 -5.145 -7.114 1.00 0.00 O ATOM 222 CB CYS A 18 6.138 -1.987 -6.202 1.00 0.00 C ATOM 223 SG CYS A 18 4.492 -1.384 -5.707 1.00 0.00 S ATOM 0 H CYS A 18 4.588 -1.830 -8.536 1.00 0.00 H new ATOM 0 HA CYS A 18 7.172 -3.044 -7.761 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.539 -2.611 -5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.809 -1.134 -6.308 1.00 0.00 H new ATOM 0 HG CYS A 18 3.890 -0.871 -6.738 1.00 0.00 H new ATOM 228 N GLY A 19 4.028 -3.970 -7.420 1.00 0.00 N ATOM 229 CA GLY A 19 3.178 -5.136 -7.267 1.00 0.00 C ATOM 230 C GLY A 19 2.022 -4.890 -6.317 1.00 0.00 C ATOM 231 O GLY A 19 1.008 -5.585 -6.368 1.00 0.00 O ATOM 0 H GLY A 19 3.531 -3.097 -7.597 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.787 -5.428 -8.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.775 -5.971 -6.900 1.00 0.00 H new ATOM 235 N LYS A 20 2.175 -3.898 -5.446 1.00 0.00 N ATOM 236 CA LYS A 20 1.137 -3.561 -4.479 1.00 0.00 C ATOM 237 C LYS A 20 -0.192 -3.296 -5.179 1.00 0.00 C ATOM 238 O LYS A 20 -0.255 -2.537 -6.146 1.00 0.00 O ATOM 239 CB LYS A 20 1.551 -2.335 -3.663 1.00 0.00 C ATOM 240 CG LYS A 20 2.334 -2.675 -2.408 1.00 0.00 C ATOM 241 CD LYS A 20 2.593 -1.441 -1.560 1.00 0.00 C ATOM 242 CE LYS A 20 1.476 -1.212 -0.553 1.00 0.00 C ATOM 243 NZ LYS A 20 1.486 0.178 -0.019 1.00 0.00 N ATOM 0 H LYS A 20 3.009 -3.313 -5.390 1.00 0.00 H new ATOM 0 HA LYS A 20 1.010 -4.410 -3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.154 -1.678 -4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.658 -1.777 -3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.783 -3.411 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.284 -3.134 -2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.541 -1.552 -1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.687 -0.568 -2.206 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.514 -1.412 -1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.580 -1.918 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.710 0.293 0.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.394 0.361 0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.362 0.851 -0.802 1.00 0.00 H new ATOM 257 N SER A 21 -1.253 -3.925 -4.682 1.00 0.00 N ATOM 258 CA SER A 21 -2.580 -3.758 -5.261 1.00 0.00 C ATOM 259 C SER A 21 -3.504 -3.019 -4.298 1.00 0.00 C ATOM 260 O SER A 21 -3.211 -2.898 -3.108 1.00 0.00 O ATOM 261 CB SER A 21 -3.180 -5.120 -5.617 1.00 0.00 C ATOM 262 OG SER A 21 -3.139 -6.000 -4.508 1.00 0.00 O ATOM 0 H SER A 21 -1.219 -4.554 -3.880 1.00 0.00 H new ATOM 0 HA SER A 21 -2.480 -3.164 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.211 -4.992 -5.946 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.631 -5.556 -6.452 1.00 0.00 H new ATOM 0 HG SER A 21 -3.530 -6.863 -4.760 1.00 0.00 H new ATOM 268 N PHE A 22 -4.623 -2.527 -4.820 1.00 0.00 N ATOM 269 CA PHE A 22 -5.590 -1.799 -4.008 1.00 0.00 C ATOM 270 C PHE A 22 -7.018 -2.144 -4.422 1.00 0.00 C ATOM 271 O PHE A 22 -7.262 -2.563 -5.554 1.00 0.00 O ATOM 272 CB PHE A 22 -5.362 -0.291 -4.133 1.00 0.00 C ATOM 273 CG PHE A 22 -3.955 0.130 -3.816 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.924 -0.126 -4.705 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.665 0.782 -2.628 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.629 0.261 -4.416 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.372 1.172 -2.334 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.352 0.910 -3.229 1.00 0.00 C ATOM 0 H PHE A 22 -4.882 -2.620 -5.802 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.449 -2.096 -2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.607 0.023 -5.148 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.048 0.229 -3.464 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.134 -0.634 -5.635 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.458 0.988 -1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.834 0.056 -5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.159 1.681 -1.406 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.341 1.212 -3.001 1.00 0.00 H new ATOM 288 N ILE A 23 -7.955 -1.967 -3.497 1.00 0.00 N ATOM 289 CA ILE A 23 -9.358 -2.259 -3.766 1.00 0.00 C ATOM 290 C ILE A 23 -9.962 -1.228 -4.713 1.00 0.00 C ATOM 291 O ILE A 23 -10.634 -1.580 -5.682 1.00 0.00 O ATOM 292 CB ILE A 23 -10.184 -2.293 -2.467 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.714 -3.439 -1.568 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.665 -2.436 -2.785 1.00 0.00 C ATOM 295 CD1 ILE A 23 -8.615 -3.041 -0.608 1.00 0.00 C ATOM 0 H ILE A 23 -7.769 -1.623 -2.555 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.392 -3.243 -4.235 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.035 -1.354 -1.934 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.564 -3.816 -0.999 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.360 -4.259 -2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.236 -2.459 -1.857 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.990 -1.590 -3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.831 -3.362 -3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.331 -3.902 -0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.749 -2.692 -1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.971 -2.242 0.042 1.00 0.00 H new ATOM 307 N GLN A 24 -9.717 0.047 -4.426 1.00 0.00 N ATOM 308 CA GLN A 24 -10.237 1.129 -5.254 1.00 0.00 C ATOM 309 C GLN A 24 -9.179 1.618 -6.238 1.00 0.00 C ATOM 310 O GLN A 24 -7.997 1.701 -5.903 1.00 0.00 O ATOM 311 CB GLN A 24 -10.708 2.289 -4.375 1.00 0.00 C ATOM 312 CG GLN A 24 -11.927 1.956 -3.530 1.00 0.00 C ATOM 313 CD GLN A 24 -13.210 1.938 -4.337 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.635 2.962 -4.871 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.835 0.770 -4.430 1.00 0.00 N ATOM 0 H GLN A 24 -9.162 0.355 -3.627 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.084 0.744 -5.822 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.892 2.591 -3.718 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.939 3.144 -5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.784 0.983 -3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.018 2.687 -2.727 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.447 -0.054 -3.971 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.703 0.697 -4.960 1.00 0.00 H new ATOM 324 N SER A 25 -9.612 1.940 -7.452 1.00 0.00 N ATOM 325 CA SER A 25 -8.701 2.417 -8.487 1.00 0.00 C ATOM 326 C SER A 25 -8.020 3.712 -8.056 1.00 0.00 C ATOM 327 O SER A 25 -6.857 3.952 -8.380 1.00 0.00 O ATOM 328 CB SER A 25 -9.457 2.637 -9.799 1.00 0.00 C ATOM 329 OG SER A 25 -10.620 3.420 -9.593 1.00 0.00 O ATOM 0 H SER A 25 -10.588 1.880 -7.744 1.00 0.00 H new ATOM 0 HA SER A 25 -7.934 1.657 -8.640 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.805 3.131 -10.519 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.734 1.674 -10.228 1.00 0.00 H new ATOM 0 HG SER A 25 -11.084 3.547 -10.447 1.00 0.00 H new ATOM 335 N ALA A 26 -8.754 4.544 -7.323 1.00 0.00 N ATOM 336 CA ALA A 26 -8.221 5.814 -6.846 1.00 0.00 C ATOM 337 C ALA A 26 -7.012 5.597 -5.941 1.00 0.00 C ATOM 338 O ALA A 26 -6.079 6.400 -5.933 1.00 0.00 O ATOM 339 CB ALA A 26 -9.300 6.595 -6.110 1.00 0.00 C ATOM 0 H ALA A 26 -9.719 4.361 -7.047 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.895 6.391 -7.711 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.889 7.541 -5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.133 6.790 -6.785 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.652 6.014 -5.258 1.00 0.00 H new ATOM 345 N HIS A 27 -7.037 4.507 -5.180 1.00 0.00 N ATOM 346 CA HIS A 27 -5.942 4.185 -4.272 1.00 0.00 C ATOM 347 C HIS A 27 -4.666 3.872 -5.047 1.00 0.00 C ATOM 348 O HIS A 27 -3.572 4.274 -4.651 1.00 0.00 O ATOM 349 CB HIS A 27 -6.319 2.997 -3.386 1.00 0.00 C ATOM 350 CG HIS A 27 -7.364 3.320 -2.363 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.176 2.366 -1.789 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.725 4.502 -1.809 1.00 0.00 C ATOM 353 CE1 HIS A 27 -8.993 2.946 -0.928 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.739 4.242 -0.921 1.00 0.00 N ATOM 0 H HIS A 27 -7.802 3.833 -5.174 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.758 5.055 -3.642 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.679 2.184 -4.017 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.425 2.635 -2.878 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.295 5.469 -2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.741 2.446 -0.331 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.218 4.937 -0.349 1.00 0.00 H new ATOM 362 N LEU A 28 -4.814 3.151 -6.153 1.00 0.00 N ATOM 363 CA LEU A 28 -3.673 2.782 -6.985 1.00 0.00 C ATOM 364 C LEU A 28 -3.188 3.975 -7.803 1.00 0.00 C ATOM 365 O LEU A 28 -2.030 4.382 -7.698 1.00 0.00 O ATOM 366 CB LEU A 28 -4.048 1.629 -7.917 1.00 0.00 C ATOM 367 CG LEU A 28 -2.935 1.118 -8.833 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.781 0.562 -8.014 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.473 0.061 -9.787 1.00 0.00 C ATOM 0 H LEU A 28 -5.713 2.810 -6.495 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.864 2.462 -6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.401 0.797 -7.309 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.885 1.948 -8.538 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.563 1.956 -9.423 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.999 0.203 -8.684 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.378 1.347 -7.373 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.137 -0.263 -7.397 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.668 -0.291 -10.431 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.873 -0.776 -9.215 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.265 0.493 -10.399 1.00 0.00 H new ATOM 381 N ILE A 29 -4.081 4.532 -8.614 1.00 0.00 N ATOM 382 CA ILE A 29 -3.744 5.680 -9.447 1.00 0.00 C ATOM 383 C ILE A 29 -2.831 6.649 -8.704 1.00 0.00 C ATOM 384 O ILE A 29 -1.947 7.264 -9.300 1.00 0.00 O ATOM 385 CB ILE A 29 -5.007 6.432 -9.906 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.916 5.503 -10.713 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.626 7.655 -10.727 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.383 5.859 -10.618 1.00 0.00 C ATOM 0 H ILE A 29 -5.043 4.207 -8.712 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.223 5.293 -10.323 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.553 6.767 -9.024 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.611 5.529 -11.759 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.776 4.479 -10.366 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.529 8.176 -11.044 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.015 8.324 -10.121 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.060 7.342 -11.605 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.967 5.158 -11.215 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.704 5.805 -9.578 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.537 6.871 -10.993 1.00 0.00 H new ATOM 400 N GLN A 30 -3.049 6.777 -7.399 1.00 0.00 N ATOM 401 CA GLN A 30 -2.245 7.671 -6.574 1.00 0.00 C ATOM 402 C GLN A 30 -0.926 7.012 -6.185 1.00 0.00 C ATOM 403 O GLN A 30 0.128 7.649 -6.203 1.00 0.00 O ATOM 404 CB GLN A 30 -3.018 8.074 -5.318 1.00 0.00 C ATOM 405 CG GLN A 30 -4.088 9.124 -5.572 1.00 0.00 C ATOM 406 CD GLN A 30 -3.543 10.538 -5.516 1.00 0.00 C ATOM 407 OE1 GLN A 30 -2.490 10.787 -4.928 1.00 0.00 O ATOM 408 NE2 GLN A 30 -4.260 11.473 -6.127 1.00 0.00 N ATOM 0 H GLN A 30 -3.775 6.273 -6.890 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.025 8.565 -7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.485 7.188 -4.889 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.316 8.455 -4.576 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.537 8.950 -6.550 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.881 9.015 -4.833 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.127 11.222 -6.602 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.944 12.443 -6.121 1.00 0.00 H new ATOM 417 N HIS A 31 -0.991 5.732 -5.832 1.00 0.00 N ATOM 418 CA HIS A 31 0.199 4.986 -5.437 1.00 0.00 C ATOM 419 C HIS A 31 1.210 4.932 -6.579 1.00 0.00 C ATOM 420 O HIS A 31 2.376 5.282 -6.403 1.00 0.00 O ATOM 421 CB HIS A 31 -0.181 3.567 -5.010 1.00 0.00 C ATOM 422 CG HIS A 31 0.999 2.674 -4.784 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.534 2.435 -3.536 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.747 1.957 -5.655 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.561 1.612 -3.649 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.711 1.307 -4.925 1.00 0.00 N ATOM 0 H HIS A 31 -1.855 5.190 -5.811 1.00 0.00 H new ATOM 0 HA HIS A 31 0.657 5.501 -4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.769 3.617 -4.094 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.820 3.125 -5.775 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.611 1.906 -6.725 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.174 1.250 -2.836 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.427 0.689 -5.306 1.00 0.00 H new ATOM 434 N GLN A 32 0.753 4.492 -7.747 1.00 0.00 N ATOM 435 CA GLN A 32 1.619 4.392 -8.916 1.00 0.00 C ATOM 436 C GLN A 32 2.455 5.656 -9.084 1.00 0.00 C ATOM 437 O GLN A 32 3.495 5.642 -9.743 1.00 0.00 O ATOM 438 CB GLN A 32 0.785 4.147 -10.175 1.00 0.00 C ATOM 439 CG GLN A 32 0.121 2.780 -10.208 1.00 0.00 C ATOM 440 CD GLN A 32 -0.656 2.540 -11.487 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.916 3.468 -12.253 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.032 1.288 -11.726 1.00 0.00 N ATOM 0 H GLN A 32 -0.211 4.199 -7.909 1.00 0.00 H new ATOM 0 HA GLN A 32 2.294 3.549 -8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.017 4.917 -10.247 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.425 4.252 -11.051 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.882 2.008 -10.100 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.552 2.686 -9.356 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.795 0.549 -11.064 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.557 1.066 -12.572 1.00 0.00 H new ATOM 451 N ARG A 33 1.994 6.749 -8.484 1.00 0.00 N ATOM 452 CA ARG A 33 2.699 8.022 -8.568 1.00 0.00 C ATOM 453 C ARG A 33 4.077 7.925 -7.921 1.00 0.00 C ATOM 454 O ARG A 33 5.057 8.460 -8.440 1.00 0.00 O ATOM 455 CB ARG A 33 1.884 9.127 -7.893 1.00 0.00 C ATOM 456 CG ARG A 33 0.474 9.267 -8.444 1.00 0.00 C ATOM 457 CD ARG A 33 0.453 10.105 -9.713 1.00 0.00 C ATOM 458 NE ARG A 33 1.039 11.427 -9.505 1.00 0.00 N ATOM 459 CZ ARG A 33 1.558 12.162 -10.482 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.564 11.708 -11.727 1.00 0.00 N ATOM 461 NH2 ARG A 33 2.073 13.355 -10.213 1.00 0.00 N ATOM 0 H ARG A 33 1.135 6.778 -7.934 1.00 0.00 H new ATOM 0 HA ARG A 33 2.828 8.267 -9.622 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.829 8.924 -6.823 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.407 10.076 -8.011 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.064 8.279 -8.652 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.168 9.727 -7.692 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.000 9.586 -10.500 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.575 10.214 -10.058 1.00 0.00 H new ATOM 0 HE ARG A 33 1.050 11.806 -8.558 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.169 10.791 -11.937 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.963 12.275 -12.475 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.070 13.708 -9.256 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.472 13.919 -10.963 1.00 0.00 H new ATOM 475 N ILE A 34 4.144 7.239 -6.785 1.00 0.00 N ATOM 476 CA ILE A 34 5.402 7.071 -6.067 1.00 0.00 C ATOM 477 C ILE A 34 6.484 6.503 -6.979 1.00 0.00 C ATOM 478 O ILE A 34 7.674 6.577 -6.670 1.00 0.00 O ATOM 479 CB ILE A 34 5.236 6.145 -4.848 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.221 4.681 -5.291 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.961 6.488 -4.092 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.080 3.704 -4.145 1.00 0.00 C ATOM 0 H ILE A 34 3.342 6.791 -6.342 1.00 0.00 H new ATOM 0 HA ILE A 34 5.703 8.060 -5.723 1.00 0.00 H new ATOM 0 HB ILE A 34 6.083 6.294 -4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.398 4.530 -5.990 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.142 4.464 -5.831 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.858 5.825 -3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.008 7.521 -3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.102 6.364 -4.752 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.077 2.686 -4.533 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.916 3.827 -3.457 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.145 3.894 -3.618 1.00 0.00 H new ATOM 494 N HIS A 35 6.063 5.938 -8.106 1.00 0.00 N ATOM 495 CA HIS A 35 6.997 5.359 -9.066 1.00 0.00 C ATOM 496 C HIS A 35 7.096 6.225 -10.318 1.00 0.00 C ATOM 497 O HIS A 35 7.396 5.732 -11.406 1.00 0.00 O ATOM 498 CB HIS A 35 6.560 3.944 -9.445 1.00 0.00 C ATOM 499 CG HIS A 35 6.261 3.073 -8.263 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.243 2.510 -7.476 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.081 2.671 -7.735 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.680 1.798 -6.516 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.369 1.879 -6.651 1.00 0.00 N ATOM 0 H HIS A 35 5.082 5.869 -8.377 1.00 0.00 H new ATOM 0 HA HIS A 35 7.980 5.315 -8.597 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.673 4.003 -10.076 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.345 3.477 -10.041 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.247 2.625 -7.613 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.097 2.926 -8.099 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.203 1.244 -5.751 1.00 0.00 H new