USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= -1.78 K(o=-1.8,f=-4.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 137:sc= -0.228 (180deg=-2.75!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= -0.267 (180deg=-1.08) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.705 7.975 0.842 1.00 0.00 N ATOM 25 CA CYS A 2 4.668 7.153 0.224 1.00 0.00 C ATOM 26 C CYS A 2 4.786 7.155 -1.298 1.00 0.00 C ATOM 27 O CYS A 2 4.962 8.204 -1.917 1.00 0.00 O ATOM 28 CB CYS A 2 3.280 7.659 0.636 1.00 0.00 C ATOM 29 SG CYS A 2 1.892 6.879 -0.256 1.00 0.00 S ATOM 0 HA CYS A 2 4.803 6.129 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.149 7.490 1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.238 8.736 0.476 1.00 0.00 H new ATOM 34 N GLN A 3 4.667 5.972 -1.895 1.00 0.00 N ATOM 35 CA GLN A 3 4.739 5.845 -3.343 1.00 0.00 C ATOM 36 C GLN A 3 3.494 6.460 -3.973 1.00 0.00 C ATOM 37 O GLN A 3 3.541 7.581 -4.479 1.00 0.00 O ATOM 38 CB GLN A 3 4.882 4.374 -3.754 1.00 0.00 C ATOM 39 CG GLN A 3 5.964 4.146 -4.795 1.00 0.00 C ATOM 40 CD GLN A 3 5.402 3.933 -6.186 1.00 0.00 C ATOM 41 OE1 GLN A 3 4.191 3.995 -6.395 1.00 0.00 O ATOM 42 NE2 GLN A 3 6.282 3.680 -7.148 1.00 0.00 N ATOM 0 H GLN A 3 4.521 5.093 -1.399 1.00 0.00 H new ATOM 0 HA GLN A 3 5.620 6.379 -3.701 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.106 3.777 -2.870 1.00 0.00 H new ATOM 0 HB3 GLN A 3 3.929 4.019 -4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.637 5.003 -4.807 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.559 3.278 -4.511 1.00 0.00 H new ATOM 0 HE21 GLN A 3 7.278 3.638 -6.930 1.00 0.00 H new ATOM 0 HE22 GLN A 3 5.962 3.528 -8.105 1.00 0.00 H new ATOM 51 N LYS A 4 2.380 5.728 -3.907 1.00 0.00 N ATOM 52 CA LYS A 4 1.094 6.190 -4.438 1.00 0.00 C ATOM 53 C LYS A 4 0.174 5.012 -4.736 1.00 0.00 C ATOM 54 O LYS A 4 -0.279 4.827 -5.867 1.00 0.00 O ATOM 55 CB LYS A 4 1.270 7.057 -5.696 1.00 0.00 C ATOM 56 CG LYS A 4 1.065 8.544 -5.438 1.00 0.00 C ATOM 57 CD LYS A 4 -0.258 8.818 -4.734 1.00 0.00 C ATOM 58 CE LYS A 4 -0.080 8.940 -3.227 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.271 10.339 -2.755 1.00 0.00 N ATOM 0 H LYS A 4 2.343 4.800 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 4 0.635 6.810 -3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.270 6.900 -6.100 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.564 6.727 -6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.886 8.924 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.092 9.084 -6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.694 9.737 -5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.960 8.014 -4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.793 8.287 -2.724 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.917 8.597 -2.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.141 10.378 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.426 10.959 -3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.231 10.658 -2.995 1.00 0.00 H new ATOM 73 N TRP A 5 -0.106 4.226 -3.705 1.00 0.00 N ATOM 74 CA TRP A 5 -0.982 3.068 -3.835 1.00 0.00 C ATOM 75 C TRP A 5 -0.440 2.064 -4.848 1.00 0.00 C ATOM 76 O TRP A 5 0.138 2.437 -5.869 1.00 0.00 O ATOM 77 CB TRP A 5 -2.387 3.512 -4.245 1.00 0.00 C ATOM 78 CG TRP A 5 -3.369 2.384 -4.320 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.493 1.345 -3.442 1.00 0.00 C ATOM 80 CD2 TRP A 5 -4.365 2.179 -5.328 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.506 0.507 -3.844 1.00 0.00 N ATOM 82 CE2 TRP A 5 -5.057 0.997 -4.999 1.00 0.00 C ATOM 83 CE3 TRP A 5 -4.740 2.880 -6.479 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -6.100 0.503 -5.777 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -5.776 2.388 -7.251 1.00 0.00 C ATOM 86 CH2 TRP A 5 -6.446 1.210 -6.897 1.00 0.00 C ATOM 0 H TRP A 5 0.263 4.370 -2.765 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.025 2.576 -2.863 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.749 4.252 -3.531 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.336 4.004 -5.216 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.884 1.203 -2.561 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.800 -0.342 -3.361 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.229 3.789 -6.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.618 -0.405 -5.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.074 2.921 -8.142 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.252 0.852 -7.520 1.00 0.00 H new ATOM 97 N MET A 6 -0.643 0.786 -4.556 1.00 0.00 N ATOM 98 CA MET A 6 -0.195 -0.291 -5.430 1.00 0.00 C ATOM 99 C MET A 6 1.299 -0.203 -5.723 1.00 0.00 C ATOM 100 O MET A 6 1.728 -0.329 -6.870 1.00 0.00 O ATOM 101 CB MET A 6 -0.987 -0.279 -6.739 1.00 0.00 C ATOM 102 CG MET A 6 -2.470 -0.562 -6.554 1.00 0.00 C ATOM 103 SD MET A 6 -3.215 -1.332 -8.004 1.00 0.00 S ATOM 104 CE MET A 6 -3.387 -3.023 -7.438 1.00 0.00 C ATOM 0 H MET A 6 -1.120 0.468 -3.712 1.00 0.00 H new ATOM 0 HA MET A 6 -0.376 -1.230 -4.907 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.868 0.693 -7.218 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.565 -1.022 -7.416 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.607 -1.213 -5.691 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.990 0.371 -6.335 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.362 -3.409 -7.735 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.603 -3.637 -7.882 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.300 -3.054 -6.352 1.00 0.00 H new ATOM 114 N TRP A 7 2.088 -0.014 -4.675 1.00 0.00 N ATOM 115 CA TRP A 7 3.530 0.059 -4.805 1.00 0.00 C ATOM 116 C TRP A 7 4.164 -1.140 -4.085 1.00 0.00 C ATOM 117 O TRP A 7 3.730 -1.511 -2.995 1.00 0.00 O ATOM 118 CB TRP A 7 4.030 1.392 -4.236 1.00 0.00 C ATOM 119 CG TRP A 7 5.289 1.260 -3.456 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.444 1.448 -2.122 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.561 0.883 -3.967 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.749 1.210 -1.767 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.456 0.860 -2.887 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.023 0.563 -5.239 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.796 0.523 -3.044 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.351 0.228 -5.397 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.224 0.208 -4.305 1.00 0.00 C ATOM 0 H TRP A 7 1.747 0.092 -3.720 1.00 0.00 H new ATOM 0 HA TRP A 7 3.819 0.016 -5.855 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.190 2.093 -5.056 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.257 1.820 -3.597 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.659 1.741 -1.441 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.130 1.282 -0.823 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.354 0.577 -6.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.473 0.510 -2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.723 -0.023 -6.379 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.258 -0.062 -4.460 1.00 0.00 H new ATOM 138 N THR A 8 5.167 -1.759 -4.710 1.00 0.00 N ATOM 139 CA THR A 8 5.829 -2.939 -4.139 1.00 0.00 C ATOM 140 C THR A 8 6.064 -2.817 -2.633 1.00 0.00 C ATOM 141 O THR A 8 6.280 -1.724 -2.109 1.00 0.00 O ATOM 142 CB THR A 8 7.148 -3.230 -4.863 1.00 0.00 C ATOM 143 OG1 THR A 8 7.392 -4.625 -4.908 1.00 0.00 O ATOM 144 CG2 THR A 8 8.363 -2.579 -4.236 1.00 0.00 C ATOM 0 H THR A 8 5.541 -1.465 -5.612 1.00 0.00 H new ATOM 0 HA THR A 8 5.148 -3.777 -4.288 1.00 0.00 H new ATOM 0 HB THR A 8 7.015 -2.805 -5.858 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.237 -4.794 -5.375 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.252 -2.837 -4.812 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.235 -1.497 -4.233 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.478 -2.934 -3.212 1.00 0.00 H new ATOM 152 N CYS A 9 6.029 -3.960 -1.952 1.00 0.00 N ATOM 153 CA CYS A 9 6.248 -4.004 -0.506 1.00 0.00 C ATOM 154 C CYS A 9 7.569 -4.691 -0.171 1.00 0.00 C ATOM 155 O CYS A 9 8.159 -5.371 -1.009 1.00 0.00 O ATOM 156 CB CYS A 9 5.098 -4.730 0.205 1.00 0.00 C ATOM 157 SG CYS A 9 4.895 -4.248 1.955 1.00 0.00 S ATOM 0 H CYS A 9 5.851 -4.870 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 9 6.287 -2.973 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.169 -4.529 -0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.270 -5.805 0.151 1.00 0.00 H new ATOM 162 N ASP A 10 8.023 -4.508 1.066 1.00 0.00 N ATOM 163 CA ASP A 10 9.272 -5.107 1.527 1.00 0.00 C ATOM 164 C ASP A 10 9.511 -4.776 2.998 1.00 0.00 C ATOM 165 O ASP A 10 8.630 -4.238 3.670 1.00 0.00 O ATOM 166 CB ASP A 10 10.444 -4.609 0.678 1.00 0.00 C ATOM 167 CG ASP A 10 10.653 -3.113 0.798 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.417 -2.690 1.691 1.00 0.00 O ATOM 169 OD2 ASP A 10 10.055 -2.363 -0.002 1.00 0.00 O ATOM 0 H ASP A 10 7.542 -3.947 1.770 1.00 0.00 H new ATOM 0 HA ASP A 10 9.196 -6.189 1.421 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.354 -5.125 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.267 -4.865 -0.366 1.00 0.00 H new ATOM 174 N GLU A 11 10.705 -5.093 3.495 1.00 0.00 N ATOM 175 CA GLU A 11 11.049 -4.818 4.889 1.00 0.00 C ATOM 176 C GLU A 11 10.722 -3.371 5.249 1.00 0.00 C ATOM 177 O GLU A 11 10.389 -3.061 6.393 1.00 0.00 O ATOM 178 CB GLU A 11 12.533 -5.096 5.135 1.00 0.00 C ATOM 179 CG GLU A 11 13.449 -4.474 4.094 1.00 0.00 C ATOM 180 CD GLU A 11 14.901 -4.460 4.530 1.00 0.00 C ATOM 181 OE1 GLU A 11 15.314 -3.482 5.189 1.00 0.00 O ATOM 182 OE2 GLU A 11 15.625 -5.428 4.214 1.00 0.00 O ATOM 0 H GLU A 11 11.448 -5.539 2.956 1.00 0.00 H new ATOM 0 HA GLU A 11 10.456 -5.477 5.523 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.807 -4.718 6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.694 -6.174 5.151 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.359 -5.027 3.159 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.124 -3.453 3.893 1.00 0.00 H new ATOM 189 N GLU A 12 10.813 -2.494 4.255 1.00 0.00 N ATOM 190 CA GLU A 12 10.523 -1.079 4.442 1.00 0.00 C ATOM 191 C GLU A 12 10.162 -0.439 3.108 1.00 0.00 C ATOM 192 O GLU A 12 11.040 -0.120 2.305 1.00 0.00 O ATOM 193 CB GLU A 12 11.726 -0.362 5.061 1.00 0.00 C ATOM 194 CG GLU A 12 13.042 -0.678 4.369 1.00 0.00 C ATOM 195 CD GLU A 12 13.991 0.505 4.354 1.00 0.00 C ATOM 196 OE1 GLU A 12 14.485 0.884 5.438 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.239 1.052 3.260 1.00 0.00 O ATOM 0 H GLU A 12 11.088 -2.742 3.305 1.00 0.00 H new ATOM 0 HA GLU A 12 9.676 -0.985 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.555 0.714 5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.802 -0.638 6.113 1.00 0.00 H new ATOM 0 HG2 GLU A 12 13.521 -1.517 4.873 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.843 -0.993 3.345 1.00 0.00 H new ATOM 204 N ARG A 13 8.867 -0.270 2.866 1.00 0.00 N ATOM 205 CA ARG A 13 8.398 0.313 1.615 1.00 0.00 C ATOM 206 C ARG A 13 7.606 1.598 1.858 1.00 0.00 C ATOM 207 O ARG A 13 6.943 1.753 2.884 1.00 0.00 O ATOM 208 CB ARG A 13 7.546 -0.706 0.852 1.00 0.00 C ATOM 209 CG ARG A 13 6.192 -0.975 1.486 1.00 0.00 C ATOM 210 CD ARG A 13 5.066 -0.295 0.723 1.00 0.00 C ATOM 211 NE ARG A 13 4.244 -1.244 -0.031 1.00 0.00 N ATOM 212 CZ ARG A 13 3.279 -1.980 0.513 1.00 0.00 C ATOM 213 NH1 ARG A 13 3.002 -1.874 1.807 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.589 -2.824 -0.239 1.00 0.00 N ATOM 0 H ARG A 13 8.126 -0.528 3.517 1.00 0.00 H new ATOM 0 HA ARG A 13 9.269 0.573 1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.395 -0.348 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.096 -1.644 0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.012 -2.050 1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.197 -0.622 2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.434 0.250 1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.488 0.439 0.037 1.00 0.00 H new ATOM 0 HE ARG A 13 4.422 -1.346 -1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.531 -1.225 2.390 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.261 -2.441 2.218 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.798 -2.909 -1.234 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.849 -3.389 0.177 1.00 0.00 H new ATOM 228 N LYS A 14 7.695 2.517 0.899 1.00 0.00 N ATOM 229 CA LYS A 14 7.007 3.806 0.973 1.00 0.00 C ATOM 230 C LYS A 14 5.577 3.669 1.508 1.00 0.00 C ATOM 231 O LYS A 14 5.352 3.717 2.717 1.00 0.00 O ATOM 232 CB LYS A 14 6.991 4.474 -0.406 1.00 0.00 C ATOM 233 CG LYS A 14 8.346 4.994 -0.849 1.00 0.00 C ATOM 234 CD LYS A 14 9.224 3.874 -1.374 1.00 0.00 C ATOM 235 CE LYS A 14 10.113 4.343 -2.515 1.00 0.00 C ATOM 236 NZ LYS A 14 9.321 4.901 -3.647 1.00 0.00 N ATOM 0 H LYS A 14 8.245 2.390 0.049 1.00 0.00 H new ATOM 0 HA LYS A 14 7.559 4.430 1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.629 3.757 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.282 5.301 -0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.212 5.748 -1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.841 5.484 -0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.844 3.488 -0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.597 3.050 -1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.804 5.101 -2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.716 3.508 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.837 4.754 -4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.400 4.420 -3.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.171 5.919 -3.497 1.00 0.00 H new ATOM 250 N CYS A 15 4.616 3.515 0.599 1.00 0.00 N ATOM 251 CA CYS A 15 3.208 3.391 0.977 1.00 0.00 C ATOM 252 C CYS A 15 2.757 4.623 1.760 1.00 0.00 C ATOM 253 O CYS A 15 3.580 5.392 2.256 1.00 0.00 O ATOM 254 CB CYS A 15 2.988 2.146 1.844 1.00 0.00 C ATOM 255 SG CYS A 15 1.888 0.865 1.143 1.00 0.00 S ATOM 0 H CYS A 15 4.786 3.473 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 15 2.623 3.303 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.958 1.692 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.578 2.463 2.803 1.00 0.00 H new ATOM 260 N CYS A 16 1.446 4.792 1.884 1.00 0.00 N ATOM 261 CA CYS A 16 0.880 5.913 2.620 1.00 0.00 C ATOM 262 C CYS A 16 0.397 5.460 3.996 1.00 0.00 C ATOM 263 O CYS A 16 0.422 4.269 4.313 1.00 0.00 O ATOM 264 CB CYS A 16 -0.277 6.536 1.837 1.00 0.00 C ATOM 265 SG CYS A 16 0.245 7.733 0.566 1.00 0.00 S ATOM 0 H CYS A 16 0.752 4.162 1.481 1.00 0.00 H new ATOM 0 HA CYS A 16 1.659 6.664 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.848 5.740 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.948 7.034 2.536 1.00 0.00 H new ATOM 270 N GLU A 17 -0.038 6.415 4.807 1.00 0.00 N ATOM 271 CA GLU A 17 -0.523 6.119 6.152 1.00 0.00 C ATOM 272 C GLU A 17 -1.682 5.128 6.128 1.00 0.00 C ATOM 273 O GLU A 17 -1.979 4.486 7.136 1.00 0.00 O ATOM 274 CB GLU A 17 -0.960 7.406 6.857 1.00 0.00 C ATOM 275 CG GLU A 17 -0.007 8.573 6.653 1.00 0.00 C ATOM 276 CD GLU A 17 1.433 8.215 6.968 1.00 0.00 C ATOM 277 OE1 GLU A 17 1.674 7.603 8.028 1.00 0.00 O ATOM 278 OE2 GLU A 17 2.319 8.549 6.152 1.00 0.00 O ATOM 0 H GLU A 17 -0.066 7.404 4.558 1.00 0.00 H new ATOM 0 HA GLU A 17 0.301 5.664 6.702 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.949 7.689 6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.055 7.210 7.925 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.074 8.915 5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.317 9.405 7.286 1.00 0.00 H new ATOM 285 N GLY A 18 -2.344 5.013 4.982 1.00 0.00 N ATOM 286 CA GLY A 18 -3.473 4.103 4.871 1.00 0.00 C ATOM 287 C GLY A 18 -3.283 3.033 3.811 1.00 0.00 C ATOM 288 O GLY A 18 -4.013 2.999 2.821 1.00 0.00 O ATOM 0 H GLY A 18 -2.122 5.530 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.639 3.623 5.835 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.371 4.676 4.641 1.00 0.00 H new ATOM 292 N LEU A 19 -2.310 2.150 4.019 1.00 0.00 N ATOM 293 CA LEU A 19 -2.046 1.072 3.070 1.00 0.00 C ATOM 294 C LEU A 19 -1.457 -0.151 3.771 1.00 0.00 C ATOM 295 O LEU A 19 -0.630 -0.024 4.675 1.00 0.00 O ATOM 296 CB LEU A 19 -1.097 1.551 1.971 1.00 0.00 C ATOM 297 CG LEU A 19 -1.666 2.632 1.051 1.00 0.00 C ATOM 298 CD1 LEU A 19 -0.602 3.120 0.078 1.00 0.00 C ATOM 299 CD2 LEU A 19 -2.883 2.110 0.298 1.00 0.00 C ATOM 0 H LEU A 19 -1.694 2.159 4.832 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.996 0.783 2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.189 1.933 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.807 0.694 1.363 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.981 3.475 1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.025 3.889 -0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.237 3.536 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.255 2.285 -0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.273 2.894 -0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.596 1.249 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.652 1.813 1.011 1.00 0.00 H new ATOM 311 N VAL A 20 -1.886 -1.336 3.341 1.00 0.00 N ATOM 312 CA VAL A 20 -1.401 -2.588 3.920 1.00 0.00 C ATOM 313 C VAL A 20 -0.209 -3.118 3.126 1.00 0.00 C ATOM 314 O VAL A 20 0.329 -2.419 2.268 1.00 0.00 O ATOM 315 CB VAL A 20 -2.504 -3.672 3.963 1.00 0.00 C ATOM 316 CG1 VAL A 20 -2.394 -4.496 5.238 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.890 -3.049 3.848 1.00 0.00 C ATOM 0 H VAL A 20 -2.569 -1.456 2.593 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.097 -2.367 4.943 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.359 -4.333 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.178 -5.253 5.251 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.419 -4.982 5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.506 -3.843 6.104 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.646 -3.834 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.048 -2.358 4.676 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.969 -2.509 2.905 1.00 0.00 H new ATOM 327 N CYS A 21 0.206 -4.351 3.412 1.00 0.00 N ATOM 328 CA CYS A 21 1.341 -4.945 2.709 1.00 0.00 C ATOM 329 C CYS A 21 0.990 -6.290 2.084 1.00 0.00 C ATOM 330 O CYS A 21 0.756 -7.276 2.783 1.00 0.00 O ATOM 331 CB CYS A 21 2.535 -5.118 3.648 1.00 0.00 C ATOM 332 SG CYS A 21 4.001 -5.842 2.838 1.00 0.00 S ATOM 0 H CYS A 21 -0.221 -4.952 4.117 1.00 0.00 H new ATOM 0 HA CYS A 21 1.605 -4.256 1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.803 -4.147 4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.241 -5.753 4.483 1.00 0.00 H new ATOM 337 N ARG A 22 0.993 -6.319 0.760 1.00 0.00 N ATOM 338 CA ARG A 22 0.717 -7.532 0.005 1.00 0.00 C ATOM 339 C ARG A 22 1.031 -7.287 -1.462 1.00 0.00 C ATOM 340 O ARG A 22 0.224 -6.704 -2.184 1.00 0.00 O ATOM 341 CB ARG A 22 -0.746 -7.948 0.172 1.00 0.00 C ATOM 342 CG ARG A 22 -0.978 -8.906 1.330 1.00 0.00 C ATOM 343 CD ARG A 22 -2.069 -9.914 1.008 1.00 0.00 C ATOM 344 NE ARG A 22 -2.687 -10.455 2.216 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.399 -11.579 2.245 1.00 0.00 C ATOM 346 NH1 ARG A 22 -3.586 -12.283 1.136 1.00 0.00 N ATOM 347 NH2 ARG A 22 -3.926 -12.001 3.387 1.00 0.00 N ATOM 0 H ARG A 22 1.187 -5.503 0.179 1.00 0.00 H new ATOM 0 HA ARG A 22 1.343 -8.341 0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.354 -7.056 0.322 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.089 -8.416 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.051 -9.432 1.560 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.254 -8.342 2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.832 -9.438 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.647 -10.729 0.420 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.566 -9.941 3.089 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.183 -11.964 0.255 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.133 -13.144 1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.785 -11.464 4.243 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.472 -12.862 3.409 1.00 0.00 H new ATOM 361 N LEU A 23 2.214 -7.717 -1.893 1.00 0.00 N ATOM 362 CA LEU A 23 2.646 -7.519 -3.275 1.00 0.00 C ATOM 363 C LEU A 23 2.855 -6.032 -3.558 1.00 0.00 C ATOM 364 O LEU A 23 3.958 -5.602 -3.892 1.00 0.00 O ATOM 365 CB LEU A 23 1.622 -8.105 -4.250 1.00 0.00 C ATOM 366 CG LEU A 23 1.048 -9.464 -3.848 1.00 0.00 C ATOM 367 CD1 LEU A 23 -0.016 -9.908 -4.838 1.00 0.00 C ATOM 368 CD2 LEU A 23 2.156 -10.502 -3.751 1.00 0.00 C ATOM 0 H LEU A 23 2.891 -8.205 -1.306 1.00 0.00 H new ATOM 0 HA LEU A 23 3.593 -8.039 -3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.799 -7.398 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.090 -8.201 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 23 0.583 -9.365 -2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.413 -10.877 -4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.823 -9.176 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.424 -9.990 -5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.730 -11.463 -3.464 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.650 -10.598 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.883 -10.189 -3.002 1.00 0.00 H new ATOM 380 N TRP A 24 1.787 -5.254 -3.412 1.00 0.00 N ATOM 381 CA TRP A 24 1.839 -3.817 -3.639 1.00 0.00 C ATOM 382 C TRP A 24 0.852 -3.102 -2.717 1.00 0.00 C ATOM 383 O TRP A 24 -0.151 -3.684 -2.305 1.00 0.00 O ATOM 384 CB TRP A 24 1.522 -3.493 -5.102 1.00 0.00 C ATOM 385 CG TRP A 24 0.564 -4.455 -5.739 1.00 0.00 C ATOM 386 CD1 TRP A 24 -0.798 -4.422 -5.667 1.00 0.00 C ATOM 387 CD2 TRP A 24 0.898 -5.591 -6.543 1.00 0.00 C ATOM 388 NE1 TRP A 24 -1.334 -5.469 -6.378 1.00 0.00 N ATOM 389 CE2 TRP A 24 -0.313 -6.201 -6.925 1.00 0.00 C ATOM 390 CE3 TRP A 24 2.102 -6.154 -6.977 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -0.351 -7.344 -7.720 1.00 0.00 C ATOM 392 CZ3 TRP A 24 2.060 -7.288 -7.767 1.00 0.00 C ATOM 393 CH2 TRP A 24 0.842 -7.872 -8.131 1.00 0.00 C ATOM 0 H TRP A 24 0.868 -5.600 -3.135 1.00 0.00 H new ATOM 0 HA TRP A 24 2.847 -3.468 -3.417 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.106 -2.487 -5.160 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.450 -3.487 -5.673 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.371 -3.681 -5.130 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -2.329 -5.668 -6.482 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.047 -5.711 -6.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -1.290 -7.798 -8.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.984 -7.731 -8.109 1.00 0.00 H new ATOM 0 HH2 TRP A 24 0.844 -8.758 -8.749 1.00 0.00 H new ATOM 404 N CYS A 25 1.145 -1.842 -2.385 1.00 0.00 N ATOM 405 CA CYS A 25 0.280 -1.057 -1.499 1.00 0.00 C ATOM 406 C CYS A 25 -1.195 -1.251 -1.845 1.00 0.00 C ATOM 407 O CYS A 25 -1.611 -1.029 -2.982 1.00 0.00 O ATOM 408 CB CYS A 25 0.628 0.434 -1.574 1.00 0.00 C ATOM 409 SG CYS A 25 2.246 0.872 -0.854 1.00 0.00 S ATOM 0 H CYS A 25 1.972 -1.344 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 25 0.452 -1.415 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.613 0.745 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.149 1.001 -1.062 1.00 0.00 H new ATOM 414 N LYS A 26 -1.978 -1.669 -0.856 1.00 0.00 N ATOM 415 CA LYS A 26 -3.405 -1.895 -1.054 1.00 0.00 C ATOM 416 C LYS A 26 -4.217 -1.283 0.083 1.00 0.00 C ATOM 417 O LYS A 26 -3.824 -1.356 1.247 1.00 0.00 O ATOM 418 CB LYS A 26 -3.697 -3.393 -1.157 1.00 0.00 C ATOM 419 CG LYS A 26 -3.601 -3.936 -2.572 1.00 0.00 C ATOM 420 CD LYS A 26 -4.597 -5.060 -2.807 1.00 0.00 C ATOM 421 CE LYS A 26 -4.330 -6.241 -1.889 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.588 -6.939 -1.502 1.00 0.00 N ATOM 0 H LYS A 26 -1.648 -1.858 0.091 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.697 -1.411 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.998 -3.935 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.697 -3.587 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.784 -3.132 -3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.590 -4.300 -2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.609 -4.691 -2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.542 -5.385 -3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.663 -6.945 -2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.816 -5.895 -0.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.363 -7.738 -0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.214 -6.275 -1.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.066 -7.292 -2.356 1.00 0.00 H new ATOM 436 N ARG A 27 -5.349 -0.681 -0.263 1.00 0.00 N ATOM 437 CA ARG A 27 -6.217 -0.056 0.730 1.00 0.00 C ATOM 438 C ARG A 27 -7.679 -0.406 0.472 1.00 0.00 C ATOM 439 O ARG A 27 -8.068 -0.695 -0.659 1.00 0.00 O ATOM 440 CB ARG A 27 -6.034 1.464 0.719 1.00 0.00 C ATOM 441 CG ARG A 27 -5.882 2.052 -0.675 1.00 0.00 C ATOM 442 CD ARG A 27 -7.070 1.704 -1.559 1.00 0.00 C ATOM 443 NE ARG A 27 -7.293 2.709 -2.597 1.00 0.00 N ATOM 444 CZ ARG A 27 -8.388 2.766 -3.350 1.00 0.00 C ATOM 445 NH1 ARG A 27 -9.362 1.879 -3.185 1.00 0.00 N ATOM 446 NH2 ARG A 27 -8.510 3.712 -4.271 1.00 0.00 N ATOM 0 H ARG A 27 -5.688 -0.612 -1.223 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.937 -0.440 1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.891 1.928 1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.154 1.719 1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.784 3.135 -0.605 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.966 1.678 -1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.903 0.733 -2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.965 1.613 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.566 3.407 -2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.273 1.149 -2.478 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.200 1.927 -3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.764 4.396 -4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.349 3.756 -4.849 1.00 0.00 H new