USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 Single : A 7 THR OG1 : rot -33:sc= 0.829 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -93:sc= 0.534 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.37) USER MOD Single : A 21 SER OG : rot 73:sc= 0.466 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 99:sc= 0.217 USER MOD Single : A 30 LYS NZ :NH3+ -152:sc= 1.01 (180deg=-0.432) USER MOD Single : A 34 MET CE :methyl -160:sc= 0 (180deg=-0.628) USER MOD Single : A 35 ASN : amide:sc= -4.39! C(o=-4.4!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 6.974 3.555 0.290 1.00 0.00 N ATOM 90 CA THR A 7 7.153 2.078 0.370 1.00 0.00 C ATOM 91 C THR A 7 5.795 1.384 0.509 1.00 0.00 C ATOM 92 O THR A 7 4.879 1.902 1.114 1.00 0.00 O ATOM 93 CB THR A 7 8.005 1.849 1.619 1.00 0.00 C ATOM 94 OG1 THR A 7 7.756 2.884 2.559 1.00 0.00 O ATOM 95 CG2 THR A 7 9.484 1.855 1.231 1.00 0.00 C ATOM 0 HA THR A 7 7.624 1.671 -0.525 1.00 0.00 H new ATOM 0 HB THR A 7 7.749 0.888 2.064 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.557 3.717 2.083 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.094 1.692 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.674 1.060 0.510 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.740 2.817 0.787 1.00 0.00 H new ATOM 103 N GLY A 8 5.663 0.213 -0.050 1.00 0.00 N ATOM 104 CA GLY A 8 4.370 -0.519 0.045 1.00 0.00 C ATOM 105 C GLY A 8 3.922 -0.589 1.507 1.00 0.00 C ATOM 106 O GLY A 8 2.746 -0.545 1.807 1.00 0.00 O ATOM 0 H GLY A 8 6.397 -0.269 -0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.611 -0.015 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.480 -1.525 -0.360 1.00 0.00 H new ATOM 110 N ALA A 9 4.850 -0.698 2.418 1.00 0.00 N ATOM 111 CA ALA A 9 4.472 -0.771 3.859 1.00 0.00 C ATOM 112 C ALA A 9 3.507 0.365 4.209 1.00 0.00 C ATOM 113 O ALA A 9 2.735 0.271 5.142 1.00 0.00 O ATOM 114 CB ALA A 9 5.788 -0.609 4.623 1.00 0.00 C ATOM 0 H ALA A 9 5.851 -0.740 2.228 1.00 0.00 H new ATOM 0 HA ALA A 9 3.969 -1.705 4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.594 -0.652 5.695 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.471 -1.412 4.345 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.238 0.352 4.374 1.00 0.00 H new ATOM 120 N GLU A 10 3.549 1.441 3.472 1.00 0.00 N ATOM 121 CA GLU A 10 2.638 2.584 3.770 1.00 0.00 C ATOM 122 C GLU A 10 1.279 2.382 3.088 1.00 0.00 C ATOM 123 O GLU A 10 0.247 2.720 3.634 1.00 0.00 O ATOM 124 CB GLU A 10 3.347 3.814 3.202 1.00 0.00 C ATOM 125 CG GLU A 10 4.756 3.910 3.791 1.00 0.00 C ATOM 126 CD GLU A 10 4.676 4.442 5.224 1.00 0.00 C ATOM 127 OE1 GLU A 10 4.178 5.541 5.400 1.00 0.00 O ATOM 128 OE2 GLU A 10 5.116 3.741 6.120 1.00 0.00 O ATOM 0 H GLU A 10 4.173 1.579 2.677 1.00 0.00 H new ATOM 0 HA GLU A 10 2.440 2.682 4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.400 3.747 2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.781 4.715 3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.233 2.930 3.782 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.372 4.570 3.181 1.00 0.00 H new ATOM 135 N CYS A 11 1.267 1.840 1.899 1.00 0.00 N ATOM 136 CA CYS A 11 -0.030 1.628 1.191 1.00 0.00 C ATOM 137 C CYS A 11 -0.697 0.332 1.666 1.00 0.00 C ATOM 138 O CYS A 11 -1.901 0.182 1.588 1.00 0.00 O ATOM 139 CB CYS A 11 0.332 1.536 -0.292 1.00 0.00 C ATOM 140 SG CYS A 11 -0.051 3.109 -1.101 1.00 0.00 S ATOM 0 H CYS A 11 2.096 1.536 1.389 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.738 2.434 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.391 1.304 -0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.224 0.726 -0.764 1.00 0.00 H new ATOM 0 HG CYS A 11 0.258 3.035 -2.362 1.00 0.00 H new ATOM 145 N TYR A 12 0.072 -0.599 2.162 1.00 0.00 N ATOM 146 CA TYR A 12 -0.518 -1.881 2.651 1.00 0.00 C ATOM 147 C TYR A 12 -1.816 -1.595 3.415 1.00 0.00 C ATOM 148 O TYR A 12 -2.730 -2.395 3.450 1.00 0.00 O ATOM 149 CB TYR A 12 0.556 -2.462 3.576 1.00 0.00 C ATOM 150 CG TYR A 12 -0.074 -3.282 4.682 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.131 -4.152 4.391 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.393 -3.165 5.997 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.721 -4.903 5.413 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.198 -3.919 7.019 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.255 -4.786 6.728 1.00 0.00 C ATOM 156 OH TYR A 12 -1.838 -5.528 7.737 1.00 0.00 O ATOM 0 H TYR A 12 1.086 -0.528 2.250 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.777 -2.571 1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.240 -3.085 3.000 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.147 -1.654 4.007 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.491 -4.244 3.377 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.208 -2.494 6.223 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.537 -5.574 5.187 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.163 -3.830 8.033 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.395 -5.328 8.588 1.00 0.00 H new ATOM 166 N SER A 13 -1.889 -0.459 4.034 1.00 0.00 N ATOM 167 CA SER A 13 -3.114 -0.102 4.808 1.00 0.00 C ATOM 168 C SER A 13 -4.262 0.284 3.865 1.00 0.00 C ATOM 169 O SER A 13 -5.393 -0.114 4.058 1.00 0.00 O ATOM 170 CB SER A 13 -2.702 1.093 5.666 1.00 0.00 C ATOM 171 OG SER A 13 -2.220 2.131 4.823 1.00 0.00 O ATOM 0 H SER A 13 -1.152 0.246 4.041 1.00 0.00 H new ATOM 0 HA SER A 13 -3.474 -0.937 5.409 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.552 1.447 6.249 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.930 0.797 6.376 1.00 0.00 H new ATOM 0 HG SER A 13 -1.247 2.058 4.738 1.00 0.00 H new ATOM 177 N TRP A 14 -3.983 1.064 2.854 1.00 0.00 N ATOM 178 CA TRP A 14 -5.064 1.486 1.909 1.00 0.00 C ATOM 179 C TRP A 14 -5.631 0.278 1.154 1.00 0.00 C ATOM 180 O TRP A 14 -6.802 -0.029 1.246 1.00 0.00 O ATOM 181 CB TRP A 14 -4.384 2.448 0.936 1.00 0.00 C ATOM 182 CG TRP A 14 -5.327 2.773 -0.177 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.436 3.536 -0.054 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.266 2.359 -1.572 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.063 3.614 -1.284 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.379 2.906 -2.252 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.362 1.569 -2.307 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.591 2.678 -3.611 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -4.573 1.337 -3.677 1.00 0.00 C ATOM 190 CH2 TRP A 14 -5.685 1.891 -4.327 1.00 0.00 C ATOM 0 H TRP A 14 -3.054 1.428 2.640 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.901 1.948 2.432 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.088 3.360 1.455 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.474 1.998 0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.777 4.008 0.856 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.925 4.131 -1.455 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.502 1.139 -1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.449 3.107 -4.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.875 0.728 -4.232 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.841 1.710 -5.380 1.00 0.00 H new ATOM 201 N CYS A 15 -4.810 -0.400 0.403 1.00 0.00 N ATOM 202 CA CYS A 15 -5.291 -1.589 -0.372 1.00 0.00 C ATOM 203 C CYS A 15 -6.263 -2.429 0.463 1.00 0.00 C ATOM 204 O CYS A 15 -7.306 -2.836 -0.010 1.00 0.00 O ATOM 205 CB CYS A 15 -4.030 -2.405 -0.690 1.00 0.00 C ATOM 206 SG CYS A 15 -2.921 -2.391 0.743 1.00 0.00 S ATOM 0 H CYS A 15 -3.820 -0.184 0.289 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.826 -1.287 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.302 -3.430 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.523 -1.986 -1.559 1.00 0.00 H new ATOM 211 N ILE A 16 -5.929 -2.700 1.692 1.00 0.00 N ATOM 212 CA ILE A 16 -6.840 -3.523 2.541 1.00 0.00 C ATOM 213 C ILE A 16 -8.199 -2.827 2.691 1.00 0.00 C ATOM 214 O ILE A 16 -9.181 -3.438 3.063 1.00 0.00 O ATOM 215 CB ILE A 16 -6.120 -3.650 3.886 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.102 -4.800 3.784 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.140 -3.939 4.994 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.861 -5.438 5.157 1.00 0.00 C ATOM 0 H ILE A 16 -5.070 -2.390 2.146 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.047 -4.502 2.108 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.604 -2.721 4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.467 -5.554 3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.161 -4.424 3.383 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.623 -4.029 5.950 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.861 -3.123 5.046 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.661 -4.871 4.775 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.138 -6.248 5.060 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.473 -4.686 5.845 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.800 -5.834 5.544 1.00 0.00 H new ATOM 230 N LYS A 17 -8.265 -1.559 2.395 1.00 0.00 N ATOM 231 CA LYS A 17 -9.561 -0.832 2.513 1.00 0.00 C ATOM 232 C LYS A 17 -10.619 -1.502 1.630 1.00 0.00 C ATOM 233 O LYS A 17 -11.744 -1.708 2.040 1.00 0.00 O ATOM 234 CB LYS A 17 -9.269 0.587 2.020 1.00 0.00 C ATOM 235 CG LYS A 17 -10.423 1.515 2.410 1.00 0.00 C ATOM 236 CD LYS A 17 -10.863 2.326 1.189 1.00 0.00 C ATOM 237 CE LYS A 17 -12.152 3.086 1.515 1.00 0.00 C ATOM 238 NZ LYS A 17 -12.077 4.338 0.710 1.00 0.00 N ATOM 0 H LYS A 17 -7.478 -0.994 2.076 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.947 -0.834 3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.336 0.948 2.453 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.139 0.587 0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.260 0.931 2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.110 2.185 3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.078 3.026 0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.025 1.664 0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.033 2.500 1.252 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.222 3.306 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.927 4.912 0.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.233 4.879 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.019 4.098 -0.300 1.00 0.00 H new ATOM 252 N GLN A 18 -10.264 -1.850 0.422 1.00 0.00 N ATOM 253 CA GLN A 18 -11.247 -2.511 -0.485 1.00 0.00 C ATOM 254 C GLN A 18 -11.989 -3.620 0.267 1.00 0.00 C ATOM 255 O GLN A 18 -13.107 -3.966 -0.061 1.00 0.00 O ATOM 256 CB GLN A 18 -10.404 -3.096 -1.618 1.00 0.00 C ATOM 257 CG GLN A 18 -9.737 -1.957 -2.392 1.00 0.00 C ATOM 258 CD GLN A 18 -10.813 -1.027 -2.954 1.00 0.00 C ATOM 259 OE1 GLN A 18 -11.754 -1.474 -3.577 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.714 0.259 -2.758 1.00 0.00 N ATOM 0 H GLN A 18 -9.336 -1.705 0.024 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.003 -1.820 -0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.647 -3.768 -1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.031 -3.687 -2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.066 -1.401 -1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.130 -2.360 -3.202 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.924 0.636 -2.235 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.427 0.888 -3.128 1.00 0.00 H new ATOM 269 N ASP A 19 -11.375 -4.173 1.278 1.00 0.00 N ATOM 270 CA ASP A 19 -12.037 -5.256 2.064 1.00 0.00 C ATOM 271 C ASP A 19 -12.140 -6.544 1.243 1.00 0.00 C ATOM 272 O ASP A 19 -13.116 -7.263 1.326 1.00 0.00 O ATOM 273 CB ASP A 19 -13.432 -4.723 2.397 1.00 0.00 C ATOM 274 CG ASP A 19 -13.827 -5.184 3.801 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.284 -6.179 4.252 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.664 -4.532 4.403 1.00 0.00 O ATOM 0 H ASP A 19 -10.439 -3.921 1.595 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.469 -5.503 2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.440 -3.634 2.343 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.156 -5.084 1.666 1.00 0.00 H new ATOM 281 N LEU A 20 -11.142 -6.852 0.462 1.00 0.00 N ATOM 282 CA LEU A 20 -11.197 -8.108 -0.345 1.00 0.00 C ATOM 283 C LEU A 20 -10.585 -9.260 0.456 1.00 0.00 C ATOM 284 O LEU A 20 -11.090 -10.365 0.462 1.00 0.00 O ATOM 285 CB LEU A 20 -10.365 -7.835 -1.600 1.00 0.00 C ATOM 286 CG LEU A 20 -10.606 -6.407 -2.093 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.955 -6.227 -3.466 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.111 -6.154 -2.207 1.00 0.00 C ATOM 0 H LEU A 20 -10.296 -6.295 0.346 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.220 -8.386 -0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.307 -7.979 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.629 -8.547 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.171 -5.700 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.126 -5.210 -3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.883 -6.409 -3.387 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.392 -6.934 -4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.283 -5.137 -2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.546 -6.861 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.577 -6.284 -1.230 1.00 0.00 H new ATOM 300 N SER A 21 -9.498 -9.004 1.135 1.00 0.00 N ATOM 301 CA SER A 21 -8.839 -10.074 1.942 1.00 0.00 C ATOM 302 C SER A 21 -7.437 -9.621 2.359 1.00 0.00 C ATOM 303 O SER A 21 -6.695 -9.071 1.569 1.00 0.00 O ATOM 304 CB SER A 21 -8.753 -11.287 1.016 1.00 0.00 C ATOM 305 OG SER A 21 -9.593 -12.320 1.515 1.00 0.00 O ATOM 0 H SER A 21 -9.036 -8.095 1.166 1.00 0.00 H new ATOM 0 HA SER A 21 -9.392 -10.302 2.853 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.058 -11.011 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.723 -11.639 0.953 1.00 0.00 H new ATOM 0 HG SER A 21 -10.531 -12.081 1.362 1.00 0.00 H new ATOM 311 N LYS A 22 -7.064 -9.848 3.590 1.00 0.00 N ATOM 312 CA LYS A 22 -5.706 -9.427 4.040 1.00 0.00 C ATOM 313 C LYS A 22 -4.655 -9.915 3.042 1.00 0.00 C ATOM 314 O LYS A 22 -3.572 -9.371 2.949 1.00 0.00 O ATOM 315 CB LYS A 22 -5.512 -10.091 5.404 1.00 0.00 C ATOM 316 CG LYS A 22 -5.462 -11.611 5.233 1.00 0.00 C ATOM 317 CD LYS A 22 -6.496 -12.261 6.154 1.00 0.00 C ATOM 318 CE LYS A 22 -6.677 -13.730 5.763 1.00 0.00 C ATOM 319 NZ LYS A 22 -8.108 -14.032 6.051 1.00 0.00 N ATOM 0 H LYS A 22 -7.637 -10.304 4.300 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.605 -8.344 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.590 -9.736 5.864 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.328 -9.817 6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.664 -11.878 4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.465 -11.982 5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.171 -12.187 7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.447 -11.734 6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.444 -13.890 4.710 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.014 -14.376 6.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.309 -15.023 5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.299 -13.878 7.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.716 -13.406 5.484 1.00 0.00 H new ATOM 333 N ASP A 23 -4.973 -10.928 2.286 1.00 0.00 N ATOM 334 CA ASP A 23 -4.000 -11.443 1.284 1.00 0.00 C ATOM 335 C ASP A 23 -4.213 -10.724 -0.049 1.00 0.00 C ATOM 336 O ASP A 23 -3.403 -10.809 -0.951 1.00 0.00 O ATOM 337 CB ASP A 23 -4.314 -12.933 1.150 1.00 0.00 C ATOM 338 CG ASP A 23 -3.046 -13.687 0.743 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.307 -14.084 1.628 1.00 0.00 O ATOM 340 OD2 ASP A 23 -2.837 -13.853 -0.448 1.00 0.00 O ATOM 0 H ASP A 23 -5.865 -11.422 2.319 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.964 -11.278 1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.694 -13.322 2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.095 -13.085 0.405 1.00 0.00 H new ATOM 345 N TRP A 24 -5.299 -10.011 -0.175 1.00 0.00 N ATOM 346 CA TRP A 24 -5.569 -9.279 -1.442 1.00 0.00 C ATOM 347 C TRP A 24 -4.582 -8.111 -1.583 1.00 0.00 C ATOM 348 O TRP A 24 -3.938 -7.948 -2.601 1.00 0.00 O ATOM 349 CB TRP A 24 -7.029 -8.797 -1.311 1.00 0.00 C ATOM 350 CG TRP A 24 -7.099 -7.297 -1.263 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.336 -6.565 -0.150 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.930 -6.347 -2.353 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.321 -5.223 -0.489 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.076 -5.038 -1.836 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.668 -6.492 -3.726 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -6.963 -3.913 -2.653 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.554 -5.361 -4.552 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.701 -4.074 -4.016 1.00 0.00 C ATOM 0 H TRP A 24 -6.011 -9.905 0.547 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.440 -9.892 -2.334 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.614 -9.165 -2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.474 -9.214 -0.408 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.508 -6.962 0.839 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.472 -4.463 0.175 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.554 -7.479 -4.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.077 -2.924 -2.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.352 -5.484 -5.606 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.612 -3.208 -4.656 1.00 0.00 H new ATOM 369 N CYS A 25 -4.465 -7.297 -0.568 1.00 0.00 N ATOM 370 CA CYS A 25 -3.526 -6.145 -0.648 1.00 0.00 C ATOM 371 C CYS A 25 -2.082 -6.654 -0.657 1.00 0.00 C ATOM 372 O CYS A 25 -1.246 -6.169 -1.393 1.00 0.00 O ATOM 373 CB CYS A 25 -3.808 -5.308 0.608 1.00 0.00 C ATOM 374 SG CYS A 25 -2.353 -4.308 1.024 1.00 0.00 S ATOM 0 H CYS A 25 -4.978 -7.381 0.310 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.661 -5.557 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.668 -4.661 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.061 -5.962 1.442 1.00 0.00 H new ATOM 379 N CYS A 26 -1.784 -7.626 0.157 1.00 0.00 N ATOM 380 CA CYS A 26 -0.395 -8.157 0.196 1.00 0.00 C ATOM 381 C CYS A 26 0.135 -8.328 -1.229 1.00 0.00 C ATOM 382 O CYS A 26 1.307 -8.147 -1.493 1.00 0.00 O ATOM 383 CB CYS A 26 -0.514 -9.514 0.892 1.00 0.00 C ATOM 384 SG CYS A 26 -0.287 -9.299 2.674 1.00 0.00 S ATOM 0 H CYS A 26 -2.441 -8.075 0.796 1.00 0.00 H new ATOM 0 HA CYS A 26 0.294 -7.492 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.490 -9.954 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.234 -10.203 0.500 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.448 -9.265 3.258 1.00 0.00 H new ATOM 389 N ASP A 27 -0.722 -8.677 -2.148 1.00 0.00 N ATOM 390 CA ASP A 27 -0.271 -8.862 -3.556 1.00 0.00 C ATOM 391 C ASP A 27 -0.307 -7.536 -4.324 1.00 0.00 C ATOM 392 O ASP A 27 0.373 -7.371 -5.317 1.00 0.00 O ATOM 393 CB ASP A 27 -1.263 -9.852 -4.161 1.00 0.00 C ATOM 394 CG ASP A 27 -0.600 -11.224 -4.288 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.140 -11.590 -3.389 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.840 -11.887 -5.284 1.00 0.00 O ATOM 0 H ASP A 27 -1.715 -8.842 -1.985 1.00 0.00 H new ATOM 0 HA ASP A 27 0.757 -9.221 -3.606 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.152 -9.922 -3.534 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.591 -9.503 -5.140 1.00 0.00 H new ATOM 401 N PHE A 28 -1.102 -6.593 -3.893 1.00 0.00 N ATOM 402 CA PHE A 28 -1.171 -5.298 -4.633 1.00 0.00 C ATOM 403 C PHE A 28 0.141 -4.522 -4.487 1.00 0.00 C ATOM 404 O PHE A 28 0.852 -4.306 -5.448 1.00 0.00 O ATOM 405 CB PHE A 28 -2.323 -4.524 -3.988 1.00 0.00 C ATOM 406 CG PHE A 28 -2.243 -3.078 -4.413 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.738 -2.690 -5.663 1.00 0.00 C ATOM 408 CD2 PHE A 28 -1.665 -2.129 -3.562 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.654 -1.351 -6.064 1.00 0.00 C ATOM 410 CE2 PHE A 28 -1.582 -0.791 -3.961 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.076 -0.401 -5.212 1.00 0.00 C ATOM 0 H PHE A 28 -1.701 -6.661 -3.070 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.329 -5.451 -5.700 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.279 -4.952 -4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.267 -4.601 -2.902 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.185 -3.423 -6.318 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.283 -2.430 -2.598 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.034 -1.051 -7.029 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.137 -0.058 -3.304 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.011 0.632 -5.520 1.00 0.00 H new ATOM 421 N VAL A 29 0.465 -4.093 -3.296 1.00 0.00 N ATOM 422 CA VAL A 29 1.737 -3.323 -3.112 1.00 0.00 C ATOM 423 C VAL A 29 2.867 -4.013 -3.887 1.00 0.00 C ATOM 424 O VAL A 29 3.739 -3.372 -4.442 1.00 0.00 O ATOM 425 CB VAL A 29 2.034 -3.266 -1.584 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.248 -4.324 -0.801 1.00 0.00 C ATOM 427 CG2 VAL A 29 3.531 -3.478 -1.321 1.00 0.00 C ATOM 0 H VAL A 29 -0.086 -4.238 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 29 1.651 -2.307 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 29 1.723 -2.279 -1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.488 -4.245 0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.179 -4.163 -0.944 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.517 -5.317 -1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.722 -3.435 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.833 -4.452 -1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.103 -2.697 -1.823 1.00 0.00 H new ATOM 437 N LYS A 30 2.852 -5.312 -3.928 1.00 0.00 N ATOM 438 CA LYS A 30 3.919 -6.053 -4.667 1.00 0.00 C ATOM 439 C LYS A 30 3.707 -5.922 -6.182 1.00 0.00 C ATOM 440 O LYS A 30 4.635 -6.034 -6.959 1.00 0.00 O ATOM 441 CB LYS A 30 3.759 -7.508 -4.218 1.00 0.00 C ATOM 442 CG LYS A 30 4.609 -8.428 -5.098 1.00 0.00 C ATOM 443 CD LYS A 30 3.908 -9.780 -5.242 1.00 0.00 C ATOM 444 CE LYS A 30 3.794 -10.139 -6.725 1.00 0.00 C ATOM 445 NZ LYS A 30 2.340 -10.033 -7.038 1.00 0.00 N ATOM 0 H LYS A 30 2.147 -5.899 -3.482 1.00 0.00 H new ATOM 0 HA LYS A 30 4.917 -5.668 -4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.060 -7.610 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.711 -7.802 -4.278 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.758 -7.976 -6.079 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.596 -8.563 -4.656 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.468 -10.551 -4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.917 -9.738 -4.790 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.381 -9.459 -7.342 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.167 -11.145 -6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.105 -10.678 -7.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.784 -10.290 -6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.115 -9.056 -7.316 1.00 0.00 H new ATOM 459 N ASP A 31 2.494 -5.686 -6.606 1.00 0.00 N ATOM 460 CA ASP A 31 2.219 -5.549 -8.066 1.00 0.00 C ATOM 461 C ASP A 31 2.550 -4.131 -8.537 1.00 0.00 C ATOM 462 O ASP A 31 2.864 -3.908 -9.690 1.00 0.00 O ATOM 463 CB ASP A 31 0.723 -5.826 -8.211 1.00 0.00 C ATOM 464 CG ASP A 31 0.507 -7.302 -8.557 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.476 -8.043 -8.528 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.621 -7.664 -8.843 1.00 0.00 O ATOM 0 H ASP A 31 1.679 -5.582 -6.002 1.00 0.00 H new ATOM 0 HA ASP A 31 2.822 -6.230 -8.666 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.205 -5.579 -7.284 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.299 -5.193 -8.991 1.00 0.00 H new ATOM 471 N ILE A 32 2.483 -3.172 -7.655 1.00 0.00 N ATOM 472 CA ILE A 32 2.794 -1.765 -8.053 1.00 0.00 C ATOM 473 C ILE A 32 4.310 -1.534 -8.061 1.00 0.00 C ATOM 474 O ILE A 32 4.799 -0.533 -7.576 1.00 0.00 O ATOM 475 CB ILE A 32 2.123 -0.893 -6.992 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.550 -1.364 -5.601 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.602 -1.005 -7.125 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.352 -0.233 -4.591 1.00 0.00 C ATOM 0 H ILE A 32 2.227 -3.299 -6.676 1.00 0.00 H new ATOM 0 HA ILE A 32 2.435 -1.534 -9.056 1.00 0.00 H new ATOM 0 HB ILE A 32 2.423 0.145 -7.132 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.965 -2.235 -5.306 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.595 -1.673 -5.616 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.124 -0.383 -6.368 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.298 -0.669 -8.116 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.300 -2.043 -6.985 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.657 -0.572 -3.601 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.957 0.626 -4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.301 0.054 -4.568 1.00 0.00 H new ATOM 490 N ARG A 33 5.051 -2.457 -8.614 1.00 0.00 N ATOM 491 CA ARG A 33 6.537 -2.311 -8.671 1.00 0.00 C ATOM 492 C ARG A 33 7.083 -1.694 -7.378 1.00 0.00 C ATOM 493 O ARG A 33 7.928 -0.821 -7.404 1.00 0.00 O ATOM 494 CB ARG A 33 6.808 -1.396 -9.868 1.00 0.00 C ATOM 495 CG ARG A 33 6.308 0.019 -9.571 1.00 0.00 C ATOM 496 CD ARG A 33 6.857 0.984 -10.625 1.00 0.00 C ATOM 497 NE ARG A 33 6.330 2.321 -10.233 1.00 0.00 N ATOM 498 CZ ARG A 33 5.085 2.632 -10.478 1.00 0.00 C ATOM 499 NH1 ARG A 33 4.297 1.775 -11.070 1.00 0.00 N ATOM 500 NH2 ARG A 33 4.627 3.803 -10.127 1.00 0.00 N ATOM 0 H ARG A 33 4.688 -3.314 -9.033 1.00 0.00 H new ATOM 0 HA ARG A 33 7.031 -3.277 -8.778 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.876 -1.375 -10.085 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.310 -1.787 -10.755 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.218 0.040 -9.575 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.629 0.329 -8.576 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.947 0.977 -10.637 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.525 0.707 -11.626 1.00 0.00 H new ATOM 0 HE ARG A 33 6.942 2.995 -9.773 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.653 0.859 -11.343 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.326 2.022 -11.259 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.241 4.472 -9.663 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.655 4.049 -10.317 1.00 0.00 H new ATOM 514 N MET A 34 6.625 -2.155 -6.248 1.00 0.00 N ATOM 515 CA MET A 34 7.135 -1.606 -4.958 1.00 0.00 C ATOM 516 C MET A 34 7.685 -2.746 -4.096 1.00 0.00 C ATOM 517 O MET A 34 7.656 -3.896 -4.486 1.00 0.00 O ATOM 518 CB MET A 34 5.925 -0.958 -4.286 1.00 0.00 C ATOM 519 CG MET A 34 5.708 0.440 -4.866 1.00 0.00 C ATOM 520 SD MET A 34 6.015 1.678 -3.581 1.00 0.00 S ATOM 521 CE MET A 34 4.687 2.817 -4.041 1.00 0.00 C ATOM 0 H MET A 34 5.920 -2.887 -6.160 1.00 0.00 H new ATOM 0 HA MET A 34 7.943 -0.888 -5.102 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.037 -1.570 -4.443 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.083 -0.896 -3.209 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.377 0.603 -5.711 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.690 0.535 -5.243 1.00 0.00 H new ATOM 0 HE1 MET A 34 4.895 3.804 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 34 4.625 2.884 -5.127 1.00 0.00 H new ATOM 0 HE3 MET A 34 3.740 2.450 -3.646 1.00 0.00 H new ATOM 531 N ASN A 35 8.186 -2.443 -2.930 1.00 0.00 N ATOM 532 CA ASN A 35 8.730 -3.525 -2.063 1.00 0.00 C ATOM 533 C ASN A 35 7.688 -3.929 -1.007 1.00 0.00 C ATOM 534 O ASN A 35 7.366 -3.167 -0.117 1.00 0.00 O ATOM 535 CB ASN A 35 9.999 -2.933 -1.428 1.00 0.00 C ATOM 536 CG ASN A 35 9.655 -2.144 -0.162 1.00 0.00 C ATOM 537 OD1 ASN A 35 9.509 -0.939 -0.203 1.00 0.00 O ATOM 538 ND2 ASN A 35 9.516 -2.782 0.967 1.00 0.00 N ATOM 0 H ASN A 35 8.242 -1.501 -2.543 1.00 0.00 H new ATOM 0 HA ASN A 35 8.963 -4.434 -2.617 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.697 -3.734 -1.185 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.499 -2.281 -2.144 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.284 -2.269 1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.639 -3.794 0.999 1.00 0.00 H new ATOM 545 N PRO A 36 7.184 -5.124 -1.152 1.00 0.00 N ATOM 546 CA PRO A 36 6.166 -5.637 -0.209 1.00 0.00 C ATOM 547 C PRO A 36 6.820 -6.136 1.077 1.00 0.00 C ATOM 548 O PRO A 36 7.678 -6.995 1.042 1.00 0.00 O ATOM 549 CB PRO A 36 5.535 -6.801 -0.957 1.00 0.00 C ATOM 550 CG PRO A 36 6.573 -7.257 -1.938 1.00 0.00 C ATOM 551 CD PRO A 36 7.505 -6.096 -2.200 1.00 0.00 C ATOM 0 HA PRO A 36 5.447 -4.873 0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.261 -7.605 -0.273 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.623 -6.492 -1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.126 -8.108 -1.541 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.104 -7.586 -2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.549 -6.405 -2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.346 -5.676 -3.193 1.00 0.00 H new ATOM 559 N PRO A 37 6.385 -5.589 2.176 1.00 0.00 N ATOM 560 CA PRO A 37 6.932 -6.000 3.482 1.00 0.00 C ATOM 561 C PRO A 37 6.302 -7.323 3.925 1.00 0.00 C ATOM 562 O PRO A 37 5.099 -7.492 3.884 1.00 0.00 O ATOM 563 CB PRO A 37 6.527 -4.864 4.415 1.00 0.00 C ATOM 564 CG PRO A 37 5.317 -4.246 3.785 1.00 0.00 C ATOM 565 CD PRO A 37 5.363 -4.546 2.306 1.00 0.00 C ATOM 0 HA PRO A 37 8.009 -6.164 3.466 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.303 -5.237 5.414 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.331 -4.136 4.520 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.407 -4.650 4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.305 -3.170 3.956 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.396 -4.890 1.940 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.625 -3.659 1.729 1.00 0.00 H new