USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 146:sc= -0.15 USER MOD Set 1.2: A 16 CYS SG : rot -48:sc= -1.31 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.83 K(o=-3.5,f=-6.7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.187 K(o=-3.5,f=-4.5) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0958) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 0.821 (180deg=0.378) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 24 ASN : amide:sc= -0.098 K(o=-0.098,f=-1.6) USER MOD Single : A 28 GLN : amide:sc=-0.00245 X(o=-0.0025,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= 0.241 (180deg=-0.723) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.412 -8.024 -5.628 1.00 0.00 N ATOM 82 CA LYS A 9 -6.909 -6.675 -5.382 1.00 0.00 C ATOM 83 C LYS A 9 -6.446 -5.717 -6.475 1.00 0.00 C ATOM 84 O LYS A 9 -5.316 -5.788 -6.958 1.00 0.00 O ATOM 85 CB LYS A 9 -6.434 -6.175 -4.016 1.00 0.00 C ATOM 86 CG LYS A 9 -7.420 -5.243 -3.333 1.00 0.00 C ATOM 87 CD LYS A 9 -7.211 -5.217 -1.828 1.00 0.00 C ATOM 88 CE LYS A 9 -7.721 -6.492 -1.173 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.673 -6.409 0.313 1.00 0.00 N ATOM 0 HA LYS A 9 -7.998 -6.709 -5.391 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.249 -7.032 -3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.483 -5.657 -4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.308 -4.236 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.438 -5.563 -3.555 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.150 -5.093 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.727 -4.356 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.746 -6.680 -1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.121 -7.338 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.678 -7.368 0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.805 -5.916 0.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.502 -5.884 0.658 1.00 0.00 H new ATOM 103 N PRO A 10 -7.338 -4.798 -6.875 1.00 0.00 N ATOM 104 CA PRO A 10 -7.041 -3.807 -7.914 1.00 0.00 C ATOM 105 C PRO A 10 -6.029 -2.765 -7.449 1.00 0.00 C ATOM 106 O PRO A 10 -5.564 -1.943 -8.238 1.00 0.00 O ATOM 107 CB PRO A 10 -8.400 -3.152 -8.177 1.00 0.00 C ATOM 108 CG PRO A 10 -9.163 -3.341 -6.911 1.00 0.00 C ATOM 109 CD PRO A 10 -8.703 -4.655 -6.343 1.00 0.00 C ATOM 0 HA PRO A 10 -6.594 -4.263 -8.797 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.290 -2.095 -8.419 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.909 -3.620 -9.020 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.970 -2.526 -6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.236 -3.352 -7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.710 -4.646 -5.253 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.346 -5.477 -6.660 1.00 0.00 H new ATOM 117 N TYR A 11 -5.691 -2.807 -6.165 1.00 0.00 N ATOM 118 CA TYR A 11 -4.735 -1.865 -5.596 1.00 0.00 C ATOM 119 C TYR A 11 -3.580 -2.601 -4.924 1.00 0.00 C ATOM 120 O TYR A 11 -3.603 -2.848 -3.719 1.00 0.00 O ATOM 121 CB TYR A 11 -5.429 -0.951 -4.584 1.00 0.00 C ATOM 122 CG TYR A 11 -6.728 -0.365 -5.088 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.762 0.409 -6.242 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.921 -0.585 -4.411 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.947 0.947 -6.706 1.00 0.00 C ATOM 126 CE2 TYR A 11 -9.111 -0.052 -4.869 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.119 0.713 -6.017 1.00 0.00 C ATOM 128 OH TYR A 11 -10.301 1.246 -6.475 1.00 0.00 O ATOM 0 H TYR A 11 -6.065 -3.483 -5.499 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.333 -1.259 -6.408 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.624 -1.515 -3.672 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.753 -0.139 -4.318 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.847 0.593 -6.785 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.918 -1.183 -3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.956 1.548 -7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -10.030 -0.233 -4.331 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.031 0.985 -5.876 1.00 0.00 H new ATOM 138 N SER A 12 -2.569 -2.947 -5.715 1.00 0.00 N ATOM 139 CA SER A 12 -1.404 -3.658 -5.200 1.00 0.00 C ATOM 140 C SER A 12 -0.136 -2.831 -5.389 1.00 0.00 C ATOM 141 O SER A 12 -0.090 -1.925 -6.221 1.00 0.00 O ATOM 142 CB SER A 12 -1.255 -5.010 -5.899 1.00 0.00 C ATOM 143 OG SER A 12 -0.652 -4.861 -7.173 1.00 0.00 O ATOM 0 H SER A 12 -2.533 -2.747 -6.714 1.00 0.00 H new ATOM 0 HA SER A 12 -1.552 -3.824 -4.133 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.652 -5.677 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.234 -5.476 -6.009 1.00 0.00 H new ATOM 0 HG SER A 12 -0.566 -5.739 -7.599 1.00 0.00 H new ATOM 149 N CYS A 13 0.893 -3.151 -4.611 1.00 0.00 N ATOM 150 CA CYS A 13 2.163 -2.440 -4.690 1.00 0.00 C ATOM 151 C CYS A 13 3.214 -3.282 -5.408 1.00 0.00 C ATOM 152 O CYS A 13 3.050 -4.490 -5.571 1.00 0.00 O ATOM 153 CB CYS A 13 2.656 -2.075 -3.289 1.00 0.00 C ATOM 154 SG CYS A 13 3.875 -0.722 -3.258 1.00 0.00 S ATOM 0 H CYS A 13 0.872 -3.899 -3.918 1.00 0.00 H new ATOM 0 HA CYS A 13 2.003 -1.525 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.800 -1.792 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.099 -2.959 -2.830 1.00 0.00 H new ATOM 0 HG CYS A 13 3.716 -0.020 -2.176 1.00 0.00 H new ATOM 159 N ALA A 14 4.293 -2.633 -5.834 1.00 0.00 N ATOM 160 CA ALA A 14 5.372 -3.322 -6.532 1.00 0.00 C ATOM 161 C ALA A 14 6.611 -3.436 -5.650 1.00 0.00 C ATOM 162 O ALA A 14 7.415 -4.354 -5.811 1.00 0.00 O ATOM 163 CB ALA A 14 5.708 -2.599 -7.827 1.00 0.00 C ATOM 0 H ALA A 14 4.443 -1.632 -5.708 1.00 0.00 H new ATOM 0 HA ALA A 14 5.033 -4.330 -6.769 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.515 -3.124 -8.338 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.827 -2.574 -8.469 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.023 -1.580 -7.604 1.00 0.00 H new ATOM 169 N GLU A 15 6.758 -2.499 -4.719 1.00 0.00 N ATOM 170 CA GLU A 15 7.901 -2.495 -3.813 1.00 0.00 C ATOM 171 C GLU A 15 7.703 -3.501 -2.684 1.00 0.00 C ATOM 172 O GLU A 15 8.449 -4.473 -2.564 1.00 0.00 O ATOM 173 CB GLU A 15 8.115 -1.096 -3.233 1.00 0.00 C ATOM 174 CG GLU A 15 8.474 -0.052 -4.278 1.00 0.00 C ATOM 175 CD GLU A 15 7.360 0.176 -5.281 1.00 0.00 C ATOM 176 OE1 GLU A 15 6.182 0.192 -4.868 1.00 0.00 O ATOM 177 OE2 GLU A 15 7.668 0.339 -6.481 1.00 0.00 O ATOM 0 H GLU A 15 6.100 -1.733 -4.572 1.00 0.00 H new ATOM 0 HA GLU A 15 8.785 -2.783 -4.382 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.208 -0.783 -2.716 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.908 -1.139 -2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.708 0.889 -3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.374 -0.366 -4.806 1.00 0.00 H new ATOM 184 N CYS A 16 6.692 -3.261 -1.855 1.00 0.00 N ATOM 185 CA CYS A 16 6.394 -4.144 -0.734 1.00 0.00 C ATOM 186 C CYS A 16 5.389 -5.218 -1.139 1.00 0.00 C ATOM 187 O CYS A 16 5.268 -6.251 -0.480 1.00 0.00 O ATOM 188 CB CYS A 16 5.848 -3.337 0.446 1.00 0.00 C ATOM 189 SG CYS A 16 4.221 -2.578 0.137 1.00 0.00 S ATOM 0 H CYS A 16 6.065 -2.461 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 16 7.320 -4.634 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.773 -3.990 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.562 -2.552 0.697 1.00 0.00 H new ATOM 0 HG CYS A 16 4.236 -1.972 -1.013 1.00 0.00 H new ATOM 194 N LYS A 17 4.670 -4.967 -2.228 1.00 0.00 N ATOM 195 CA LYS A 17 3.677 -5.912 -2.724 1.00 0.00 C ATOM 196 C LYS A 17 2.550 -6.097 -1.712 1.00 0.00 C ATOM 197 O LYS A 17 2.192 -7.223 -1.369 1.00 0.00 O ATOM 198 CB LYS A 17 4.332 -7.262 -3.026 1.00 0.00 C ATOM 199 CG LYS A 17 4.847 -7.383 -4.449 1.00 0.00 C ATOM 200 CD LYS A 17 6.278 -6.884 -4.569 1.00 0.00 C ATOM 201 CE LYS A 17 7.267 -7.882 -3.987 1.00 0.00 C ATOM 202 NZ LYS A 17 8.517 -7.219 -3.524 1.00 0.00 N ATOM 0 H LYS A 17 4.757 -4.116 -2.784 1.00 0.00 H new ATOM 0 HA LYS A 17 3.254 -5.507 -3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.160 -7.417 -2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.609 -8.057 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.796 -8.424 -4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.204 -6.812 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.515 -6.705 -5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.376 -5.929 -4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.804 -8.407 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.511 -8.632 -4.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.928 -7.763 -2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.198 -7.175 -4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.299 -6.255 -3.200 1.00 0.00 H new ATOM 216 N GLU A 18 1.995 -4.985 -1.241 1.00 0.00 N ATOM 217 CA GLU A 18 0.908 -5.027 -0.270 1.00 0.00 C ATOM 218 C GLU A 18 -0.430 -4.726 -0.938 1.00 0.00 C ATOM 219 O GLU A 18 -0.524 -3.856 -1.805 1.00 0.00 O ATOM 220 CB GLU A 18 1.164 -4.025 0.858 1.00 0.00 C ATOM 221 CG GLU A 18 0.463 -4.381 2.159 1.00 0.00 C ATOM 222 CD GLU A 18 -1.043 -4.234 2.069 1.00 0.00 C ATOM 223 OE1 GLU A 18 -1.522 -3.088 1.940 1.00 0.00 O ATOM 224 OE2 GLU A 18 -1.743 -5.267 2.126 1.00 0.00 O ATOM 0 H GLU A 18 2.280 -4.045 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 18 0.867 -6.033 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.237 -3.961 1.039 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.835 -3.037 0.536 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.709 -5.408 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.840 -3.741 2.957 1.00 0.00 H new ATOM 231 N THR A 19 -1.466 -5.451 -0.528 1.00 0.00 N ATOM 232 CA THR A 19 -2.799 -5.265 -1.086 1.00 0.00 C ATOM 233 C THR A 19 -3.578 -4.210 -0.309 1.00 0.00 C ATOM 234 O THR A 19 -3.473 -4.121 0.914 1.00 0.00 O ATOM 235 CB THR A 19 -3.599 -6.581 -1.085 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.676 -7.106 0.245 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.952 -7.608 -2.003 1.00 0.00 C ATOM 0 H THR A 19 -1.407 -6.173 0.190 1.00 0.00 H new ATOM 0 HA THR A 19 -2.666 -4.931 -2.115 1.00 0.00 H new ATOM 0 HB THR A 19 -4.604 -6.370 -1.451 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.187 -7.942 0.238 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.534 -8.529 -1.986 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.920 -7.218 -3.020 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.938 -7.814 -1.661 1.00 0.00 H new ATOM 245 N PHE A 20 -4.361 -3.411 -1.027 1.00 0.00 N ATOM 246 CA PHE A 20 -5.159 -2.361 -0.404 1.00 0.00 C ATOM 247 C PHE A 20 -6.593 -2.386 -0.924 1.00 0.00 C ATOM 248 O PHE A 20 -6.827 -2.504 -2.127 1.00 0.00 O ATOM 249 CB PHE A 20 -4.532 -0.990 -0.669 1.00 0.00 C ATOM 250 CG PHE A 20 -3.106 -0.884 -0.211 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.068 -1.294 -1.032 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.803 -0.374 1.041 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.755 -1.198 -0.612 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.491 -0.276 1.466 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.466 -0.687 0.638 1.00 0.00 C ATOM 0 H PHE A 20 -4.460 -3.471 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.178 -2.543 0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.579 -0.779 -1.737 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.124 -0.225 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.288 -1.693 -2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.601 -0.049 1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.045 -1.522 -1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.268 0.122 2.445 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.560 -0.609 0.967 1.00 0.00 H new ATOM 265 N SER A 21 -7.550 -2.277 -0.008 1.00 0.00 N ATOM 266 CA SER A 21 -8.962 -2.291 -0.372 1.00 0.00 C ATOM 267 C SER A 21 -9.467 -0.878 -0.647 1.00 0.00 C ATOM 268 O SER A 21 -10.632 -0.565 -0.404 1.00 0.00 O ATOM 269 CB SER A 21 -9.791 -2.934 0.742 1.00 0.00 C ATOM 270 OG SER A 21 -9.694 -2.189 1.944 1.00 0.00 O ATOM 0 H SER A 21 -7.373 -2.178 0.992 1.00 0.00 H new ATOM 0 HA SER A 21 -9.071 -2.880 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.834 -2.998 0.433 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.447 -3.954 0.914 1.00 0.00 H new ATOM 0 HG SER A 21 -10.234 -2.619 2.640 1.00 0.00 H new ATOM 276 N ASP A 22 -8.581 -0.029 -1.156 1.00 0.00 N ATOM 277 CA ASP A 22 -8.935 1.351 -1.466 1.00 0.00 C ATOM 278 C ASP A 22 -7.786 2.061 -2.175 1.00 0.00 C ATOM 279 O ASP A 22 -6.667 2.112 -1.667 1.00 0.00 O ATOM 280 CB ASP A 22 -9.306 2.104 -0.188 1.00 0.00 C ATOM 281 CG ASP A 22 -10.782 1.995 0.141 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.587 1.822 -0.797 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.131 2.084 1.337 1.00 0.00 O ATOM 0 H ASP A 22 -7.612 -0.272 -1.363 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.797 1.338 -2.134 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.721 1.712 0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.038 3.155 -0.298 1.00 0.00 H new ATOM 288 N ASN A 23 -8.071 2.607 -3.353 1.00 0.00 N ATOM 289 CA ASN A 23 -7.061 3.312 -4.133 1.00 0.00 C ATOM 290 C ASN A 23 -6.337 4.347 -3.276 1.00 0.00 C ATOM 291 O ASN A 23 -5.111 4.444 -3.306 1.00 0.00 O ATOM 292 CB ASN A 23 -7.704 3.995 -5.342 1.00 0.00 C ATOM 293 CG ASN A 23 -6.969 5.256 -5.753 1.00 0.00 C ATOM 294 OD1 ASN A 23 -7.279 6.350 -5.281 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.989 5.108 -6.637 1.00 0.00 N ATOM 0 H ASN A 23 -8.993 2.575 -3.788 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.332 2.581 -4.483 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.723 3.299 -6.181 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.740 4.241 -5.108 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.459 5.921 -6.951 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.767 4.182 -7.002 1.00 0.00 H new ATOM 302 N ASN A 24 -7.106 5.118 -2.514 1.00 0.00 N ATOM 303 CA ASN A 24 -6.538 6.146 -1.648 1.00 0.00 C ATOM 304 C ASN A 24 -5.371 5.590 -0.838 1.00 0.00 C ATOM 305 O ASN A 24 -4.255 6.107 -0.904 1.00 0.00 O ATOM 306 CB ASN A 24 -7.610 6.698 -0.707 1.00 0.00 C ATOM 307 CG ASN A 24 -7.090 7.827 0.162 1.00 0.00 C ATOM 308 OD1 ASN A 24 -6.001 8.352 -0.069 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.870 8.206 1.168 1.00 0.00 N ATOM 0 H ASN A 24 -8.123 5.051 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.167 6.954 -2.279 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.456 7.055 -1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.980 5.894 -0.071 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.574 8.961 1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.765 7.742 1.322 1.00 0.00 H new ATOM 316 N ARG A 25 -5.636 4.535 -0.075 1.00 0.00 N ATOM 317 CA ARG A 25 -4.608 3.910 0.748 1.00 0.00 C ATOM 318 C ARG A 25 -3.358 3.613 -0.075 1.00 0.00 C ATOM 319 O ARG A 25 -2.238 3.898 0.352 1.00 0.00 O ATOM 320 CB ARG A 25 -5.140 2.618 1.371 1.00 0.00 C ATOM 321 CG ARG A 25 -6.208 2.846 2.428 1.00 0.00 C ATOM 322 CD ARG A 25 -6.898 1.546 2.812 1.00 0.00 C ATOM 323 NE ARG A 25 -8.126 1.781 3.566 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.147 2.146 4.843 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.011 2.318 5.505 1.00 0.00 N ATOM 326 NH2 ARG A 25 -9.305 2.341 5.461 1.00 0.00 N ATOM 0 H ARG A 25 -6.554 4.095 -0.010 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.341 4.606 1.543 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.550 1.987 0.583 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.310 2.071 1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.756 3.294 3.313 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.947 3.555 2.054 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.129 0.978 1.911 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.218 0.937 3.407 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.017 1.658 3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.119 2.170 5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.030 2.598 6.486 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.181 2.211 4.955 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.319 2.621 6.442 1.00 0.00 H new ATOM 340 N LEU A 26 -3.556 3.039 -1.256 1.00 0.00 N ATOM 341 CA LEU A 26 -2.445 2.702 -2.140 1.00 0.00 C ATOM 342 C LEU A 26 -1.692 3.957 -2.570 1.00 0.00 C ATOM 343 O LEU A 26 -0.462 3.990 -2.561 1.00 0.00 O ATOM 344 CB LEU A 26 -2.956 1.954 -3.372 1.00 0.00 C ATOM 345 CG LEU A 26 -1.903 1.586 -4.418 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.119 0.359 -3.979 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.557 1.346 -5.771 1.00 0.00 C ATOM 0 H LEU A 26 -4.476 2.797 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.758 2.058 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.445 1.038 -3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.719 2.566 -3.853 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.208 2.420 -4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.375 0.113 -4.736 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.619 0.566 -3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.800 -0.482 -3.853 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.793 1.085 -6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.274 0.529 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.073 2.251 -6.091 1.00 0.00 H new ATOM 359 N VAL A 27 -2.440 4.991 -2.944 1.00 0.00 N ATOM 360 CA VAL A 27 -1.843 6.250 -3.373 1.00 0.00 C ATOM 361 C VAL A 27 -0.937 6.826 -2.292 1.00 0.00 C ATOM 362 O VAL A 27 0.278 6.915 -2.469 1.00 0.00 O ATOM 363 CB VAL A 27 -2.923 7.289 -3.731 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.287 8.638 -4.032 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.756 6.808 -4.909 1.00 0.00 C ATOM 0 H VAL A 27 -3.460 4.981 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.249 6.033 -4.261 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.585 7.409 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.065 9.359 -4.283 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.739 8.985 -3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.601 8.537 -4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.514 7.554 -5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.110 6.657 -5.774 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.242 5.867 -4.651 1.00 0.00 H new ATOM 375 N GLN A 28 -1.536 7.216 -1.171 1.00 0.00 N ATOM 376 CA GLN A 28 -0.781 7.784 -0.060 1.00 0.00 C ATOM 377 C GLN A 28 0.290 6.812 0.424 1.00 0.00 C ATOM 378 O GLN A 28 1.339 7.225 0.920 1.00 0.00 O ATOM 379 CB GLN A 28 -1.721 8.140 1.093 1.00 0.00 C ATOM 380 CG GLN A 28 -2.362 9.512 0.954 1.00 0.00 C ATOM 381 CD GLN A 28 -1.534 10.610 1.593 1.00 0.00 C ATOM 382 OE1 GLN A 28 -1.747 10.970 2.751 1.00 0.00 O ATOM 383 NE2 GLN A 28 -0.582 11.148 0.839 1.00 0.00 N ATOM 0 H GLN A 28 -2.541 7.149 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.290 8.691 -0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.506 7.386 1.157 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.165 8.101 2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.504 9.737 -0.103 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.351 9.495 1.412 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.441 10.819 -0.116 1.00 0.00 H new ATOM 0 HE22 GLN A 28 0.008 11.891 1.215 1.00 0.00 H new ATOM 392 N HIS A 29 0.020 5.519 0.277 1.00 0.00 N ATOM 393 CA HIS A 29 0.961 4.488 0.699 1.00 0.00 C ATOM 394 C HIS A 29 2.248 4.561 -0.117 1.00 0.00 C ATOM 395 O HIS A 29 3.337 4.714 0.436 1.00 0.00 O ATOM 396 CB HIS A 29 0.331 3.103 0.555 1.00 0.00 C ATOM 397 CG HIS A 29 1.334 2.000 0.409 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.836 1.292 1.481 1.00 0.00 N ATOM 399 CD2 HIS A 29 1.929 1.484 -0.692 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.696 0.390 1.046 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.771 0.485 -0.270 1.00 0.00 N ATOM 0 H HIS A 29 -0.843 5.160 -0.131 1.00 0.00 H new ATOM 0 HA HIS A 29 1.205 4.661 1.747 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.291 2.904 1.427 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.328 3.101 -0.314 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.582 1.442 2.457 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.771 1.800 -1.713 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.245 -0.307 1.661 1.00 0.00 H new ATOM 409 N GLN A 30 2.115 4.451 -1.435 1.00 0.00 N ATOM 410 CA GLN A 30 3.268 4.503 -2.326 1.00 0.00 C ATOM 411 C GLN A 30 4.281 5.537 -1.846 1.00 0.00 C ATOM 412 O GLN A 30 5.488 5.296 -1.867 1.00 0.00 O ATOM 413 CB GLN A 30 2.823 4.832 -3.752 1.00 0.00 C ATOM 414 CG GLN A 30 2.142 3.672 -4.460 1.00 0.00 C ATOM 415 CD GLN A 30 1.692 4.028 -5.863 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.506 5.200 -6.190 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.515 3.014 -6.703 1.00 0.00 N ATOM 0 H GLN A 30 1.221 4.325 -1.909 1.00 0.00 H new ATOM 0 HA GLN A 30 3.745 3.523 -2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.140 5.681 -3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.692 5.141 -4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.828 2.826 -4.506 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.279 3.351 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.681 2.057 -6.390 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.213 3.192 -7.661 1.00 0.00 H new ATOM 426 N LYS A 31 3.782 6.690 -1.413 1.00 0.00 N ATOM 427 CA LYS A 31 4.642 7.762 -0.926 1.00 0.00 C ATOM 428 C LYS A 31 5.496 7.285 0.244 1.00 0.00 C ATOM 429 O LYS A 31 6.682 7.602 0.329 1.00 0.00 O ATOM 430 CB LYS A 31 3.800 8.966 -0.499 1.00 0.00 C ATOM 431 CG LYS A 31 3.241 9.762 -1.666 1.00 0.00 C ATOM 432 CD LYS A 31 2.219 8.957 -2.452 1.00 0.00 C ATOM 433 CE LYS A 31 1.645 9.762 -3.607 1.00 0.00 C ATOM 434 NZ LYS A 31 0.957 8.892 -4.601 1.00 0.00 N ATOM 0 H LYS A 31 2.785 6.906 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 31 5.304 8.060 -1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.974 8.619 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.410 9.624 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.778 10.676 -1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.055 10.062 -2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.686 8.050 -2.836 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.413 8.644 -1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.941 10.500 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.446 10.313 -4.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.280 9.460 -5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.661 8.476 -5.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.449 8.132 -4.105 1.00 0.00 H new ATOM 448 N MET A 32 4.885 6.521 1.144 1.00 0.00 N ATOM 449 CA MET A 32 5.591 5.999 2.308 1.00 0.00 C ATOM 450 C MET A 32 6.929 5.387 1.904 1.00 0.00 C ATOM 451 O MET A 32 7.832 5.245 2.728 1.00 0.00 O ATOM 452 CB MET A 32 4.734 4.952 3.024 1.00 0.00 C ATOM 453 CG MET A 32 3.516 5.537 3.720 1.00 0.00 C ATOM 454 SD MET A 32 2.417 4.269 4.379 1.00 0.00 S ATOM 455 CE MET A 32 1.442 5.232 5.532 1.00 0.00 C ATOM 0 H MET A 32 3.903 6.250 1.089 1.00 0.00 H new ATOM 0 HA MET A 32 5.782 6.829 2.988 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.405 4.206 2.300 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.348 4.433 3.760 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.843 6.186 4.532 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.964 6.160 3.016 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.714 4.585 6.021 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.097 5.674 6.283 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.921 6.024 4.995 1.00 0.00 H new ATOM 465 N HIS A 33 7.048 5.027 0.630 1.00 0.00 N ATOM 466 CA HIS A 33 8.277 4.431 0.116 1.00 0.00 C ATOM 467 C HIS A 33 9.284 5.510 -0.270 1.00 0.00 C ATOM 468 O HIS A 33 10.181 5.276 -1.081 1.00 0.00 O ATOM 469 CB HIS A 33 7.972 3.545 -1.092 1.00 0.00 C ATOM 470 CG HIS A 33 7.290 2.260 -0.737 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.913 1.244 -0.045 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.029 1.830 -0.979 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.067 0.243 0.121 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.916 0.574 -0.436 1.00 0.00 N ATOM 0 H HIS A 33 6.310 5.137 -0.065 1.00 0.00 H new ATOM 0 HA HIS A 33 8.713 3.819 0.905 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.344 4.099 -1.789 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.903 3.321 -1.612 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.256 2.374 -1.502 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.280 -0.687 0.626 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.079 -0.009 -0.459 1.00 0.00 H new