USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 175 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 17 GLN : amide:sc= -1.1! C(o=1.4!,f=-11!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -172:sc= 2.47 (180deg=1.03) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0229 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -95:sc= 1.24 USER MOD Single : A 20 TYR OH : rot -40:sc= 0.993 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 2.47 (180deg=1.94) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.870 3.812 0.788 1.00 0.00 N ATOM 27 CA GLU A 3 6.133 4.078 -0.442 1.00 0.00 C ATOM 28 C GLU A 3 6.109 2.866 -1.387 1.00 0.00 C ATOM 29 O GLU A 3 7.062 2.090 -1.460 1.00 0.00 O ATOM 30 CB GLU A 3 6.685 5.332 -1.157 1.00 0.00 C ATOM 31 CG GLU A 3 8.194 5.363 -1.476 1.00 0.00 C ATOM 32 CD GLU A 3 9.115 5.472 -0.247 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.663 5.899 0.855 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.292 5.065 -0.339 1.00 0.00 O ATOM 0 HA GLU A 3 5.099 4.273 -0.156 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.141 5.452 -2.094 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.454 6.200 -0.540 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.453 4.458 -2.026 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.393 6.206 -2.137 1.00 0.00 H new ATOM 41 N CYS A 4 5.022 2.730 -2.152 1.00 0.00 N ATOM 42 CA CYS A 4 4.911 1.720 -3.201 1.00 0.00 C ATOM 43 C CYS A 4 5.993 1.958 -4.269 1.00 0.00 C ATOM 44 O CYS A 4 6.246 3.106 -4.653 1.00 0.00 O ATOM 45 CB CYS A 4 3.490 1.732 -3.785 1.00 0.00 C ATOM 46 SG CYS A 4 2.148 1.744 -2.558 1.00 0.00 S ATOM 0 H CYS A 4 4.195 3.319 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 4 5.081 0.726 -2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.384 2.609 -4.424 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.369 0.857 -4.423 1.00 0.00 H new ATOM 51 N VAL A 5 6.620 0.871 -4.752 1.00 0.00 N ATOM 52 CA VAL A 5 7.901 0.846 -5.487 1.00 0.00 C ATOM 53 C VAL A 5 7.937 1.931 -6.555 1.00 0.00 C ATOM 54 O VAL A 5 8.641 2.921 -6.386 1.00 0.00 O ATOM 55 CB VAL A 5 8.190 -0.562 -6.050 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.402 -0.577 -6.990 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.456 -1.549 -4.906 1.00 0.00 C ATOM 0 H VAL A 5 6.228 -0.063 -4.635 1.00 0.00 H new ATOM 0 HA VAL A 5 8.707 1.070 -4.789 1.00 0.00 H new ATOM 0 HB VAL A 5 7.306 -0.857 -6.616 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.564 -1.590 -7.359 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.218 0.091 -7.831 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.287 -0.243 -6.448 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.658 -2.538 -5.318 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.318 -1.213 -4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.581 -1.598 -4.257 1.00 0.00 H new ATOM 67 N ARG A 6 7.084 1.787 -7.578 1.00 0.00 N ATOM 68 CA ARG A 6 6.278 2.857 -8.190 1.00 0.00 C ATOM 69 C ARG A 6 4.819 2.405 -8.384 1.00 0.00 C ATOM 70 O ARG A 6 4.108 2.915 -9.242 1.00 0.00 O ATOM 71 CB ARG A 6 6.929 3.397 -9.485 1.00 0.00 C ATOM 72 CG ARG A 6 8.249 4.185 -9.322 1.00 0.00 C ATOM 73 CD ARG A 6 8.128 5.541 -8.597 1.00 0.00 C ATOM 74 NE ARG A 6 7.873 5.386 -7.156 1.00 0.00 N ATOM 75 CZ ARG A 6 7.268 6.196 -6.304 1.00 0.00 C ATOM 76 NH1 ARG A 6 7.012 7.447 -6.605 1.00 0.00 N ATOM 77 NH2 ARG A 6 6.894 5.744 -5.129 1.00 0.00 N ATOM 0 H ARG A 6 6.929 0.882 -8.023 1.00 0.00 H new ATOM 0 HA ARG A 6 6.252 3.701 -7.501 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.116 2.553 -10.149 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.207 4.042 -9.985 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.958 3.563 -8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.673 4.358 -10.311 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.046 6.110 -8.742 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.320 6.119 -9.046 1.00 0.00 H new ATOM 0 HE ARG A 6 8.218 4.516 -6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.281 7.818 -7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.544 8.049 -5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.071 4.772 -4.877 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.427 6.365 -4.469 1.00 0.00 H new ATOM 91 N GLY A 7 4.376 1.439 -7.567 1.00 0.00 N ATOM 92 CA GLY A 7 3.000 0.936 -7.563 1.00 0.00 C ATOM 93 C GLY A 7 2.827 -0.388 -6.814 1.00 0.00 C ATOM 94 O GLY A 7 1.803 -0.579 -6.163 1.00 0.00 O ATOM 0 H GLY A 7 4.975 0.980 -6.881 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.351 1.686 -7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.668 0.806 -8.593 1.00 0.00 H new ATOM 98 N ARG A 8 3.825 -1.287 -6.855 1.00 0.00 N ATOM 99 CA ARG A 8 3.807 -2.531 -6.086 1.00 0.00 C ATOM 100 C ARG A 8 4.414 -2.362 -4.690 1.00 0.00 C ATOM 101 O ARG A 8 5.012 -1.339 -4.375 1.00 0.00 O ATOM 102 CB ARG A 8 4.458 -3.668 -6.893 1.00 0.00 C ATOM 103 CG ARG A 8 6.001 -3.696 -6.908 1.00 0.00 C ATOM 104 CD ARG A 8 6.545 -5.119 -7.101 1.00 0.00 C ATOM 105 NE ARG A 8 6.245 -5.983 -5.939 1.00 0.00 N ATOM 106 CZ ARG A 8 6.341 -7.302 -5.863 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.816 -8.033 -6.845 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.944 -7.902 -4.768 1.00 0.00 N ATOM 0 H ARG A 8 4.663 -1.167 -7.423 1.00 0.00 H new ATOM 0 HA ARG A 8 2.767 -2.808 -5.913 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.102 -4.618 -6.495 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.106 -3.602 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.368 -3.055 -7.709 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.381 -3.286 -5.972 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.111 -5.555 -8.000 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.623 -5.078 -7.255 1.00 0.00 H new ATOM 0 HE ARG A 8 5.926 -5.506 -5.095 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.128 -7.587 -7.708 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.873 -9.047 -6.745 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.569 -7.354 -3.994 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.010 -8.917 -4.690 1.00 0.00 H new ATOM 122 N CYS A 9 4.301 -3.417 -3.888 1.00 0.00 N ATOM 123 CA CYS A 9 4.760 -3.548 -2.508 1.00 0.00 C ATOM 124 C CYS A 9 5.155 -5.034 -2.259 1.00 0.00 C ATOM 125 O CYS A 9 5.079 -5.831 -3.207 1.00 0.00 O ATOM 126 CB CYS A 9 3.599 -3.022 -1.646 1.00 0.00 C ATOM 127 SG CYS A 9 3.491 -1.230 -1.488 1.00 0.00 S ATOM 0 H CYS A 9 3.849 -4.272 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 9 5.654 -2.975 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.663 -3.388 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.688 -3.451 -0.648 1.00 0.00 H new ATOM 132 N PRO A 10 5.622 -5.435 -1.056 1.00 0.00 N ATOM 133 CA PRO A 10 6.051 -6.815 -0.764 1.00 0.00 C ATOM 134 C PRO A 10 4.928 -7.874 -0.700 1.00 0.00 C ATOM 135 O PRO A 10 3.769 -7.626 -1.029 1.00 0.00 O ATOM 136 CB PRO A 10 6.878 -6.718 0.532 1.00 0.00 C ATOM 137 CG PRO A 10 6.350 -5.462 1.211 1.00 0.00 C ATOM 138 CD PRO A 10 6.039 -4.553 0.029 1.00 0.00 C ATOM 0 HA PRO A 10 6.638 -7.197 -1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.742 -7.599 1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.944 -6.639 0.320 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.462 -5.667 1.810 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.090 -5.020 1.879 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.251 -3.843 0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.915 -3.970 -0.256 1.00 0.00 H new ATOM 146 N SER A 11 5.310 -9.103 -0.338 1.00 0.00 N ATOM 147 CA SER A 11 4.516 -10.337 -0.308 1.00 0.00 C ATOM 148 C SER A 11 3.112 -10.174 0.292 1.00 0.00 C ATOM 149 O SER A 11 2.944 -10.008 1.503 1.00 0.00 O ATOM 150 CB SER A 11 5.299 -11.419 0.447 1.00 0.00 C ATOM 151 OG SER A 11 6.592 -11.543 -0.117 1.00 0.00 O ATOM 0 H SER A 11 6.267 -9.275 -0.031 1.00 0.00 H new ATOM 0 HA SER A 11 4.351 -10.628 -1.345 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.374 -11.159 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.772 -12.372 0.390 1.00 0.00 H new ATOM 0 HG SER A 11 7.094 -12.233 0.365 1.00 0.00 H new ATOM 157 N GLY A 12 2.084 -10.230 -0.566 1.00 0.00 N ATOM 158 CA GLY A 12 0.679 -10.113 -0.166 1.00 0.00 C ATOM 159 C GLY A 12 0.308 -8.733 0.389 1.00 0.00 C ATOM 160 O GLY A 12 -0.517 -8.649 1.296 1.00 0.00 O ATOM 0 H GLY A 12 2.209 -10.360 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.046 -10.331 -1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.461 -10.869 0.589 1.00 0.00 H new ATOM 164 N MET A 13 0.982 -7.675 -0.067 1.00 0.00 N ATOM 165 CA MET A 13 0.643 -6.274 0.188 1.00 0.00 C ATOM 166 C MET A 13 -0.760 -5.849 -0.257 1.00 0.00 C ATOM 167 O MET A 13 -1.415 -6.510 -1.060 1.00 0.00 O ATOM 168 CB MET A 13 1.634 -5.399 -0.591 1.00 0.00 C ATOM 169 CG MET A 13 1.581 -5.644 -2.119 1.00 0.00 C ATOM 170 SD MET A 13 0.502 -4.524 -3.062 1.00 0.00 S ATOM 171 CE MET A 13 0.640 -5.272 -4.703 1.00 0.00 C ATOM 0 H MET A 13 1.814 -7.776 -0.649 1.00 0.00 H new ATOM 0 HA MET A 13 0.686 -6.152 1.270 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.421 -4.349 -0.389 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.644 -5.594 -0.231 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.593 -5.564 -2.516 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.251 -6.668 -2.293 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.036 -4.707 -5.412 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.682 -5.259 -5.023 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.286 -6.302 -4.664 1.00 0.00 H new ATOM 181 N CYS A 14 -1.105 -4.629 0.162 1.00 0.00 N ATOM 182 CA CYS A 14 -2.061 -3.753 -0.498 1.00 0.00 C ATOM 183 C CYS A 14 -1.495 -2.317 -0.520 1.00 0.00 C ATOM 184 O CYS A 14 -1.458 -1.652 0.514 1.00 0.00 O ATOM 185 CB CYS A 14 -3.419 -3.825 0.213 1.00 0.00 C ATOM 186 SG CYS A 14 -3.955 -5.448 0.822 1.00 0.00 S ATOM 0 H CYS A 14 -0.707 -4.213 1.004 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.219 -4.074 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.393 -3.139 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.180 -3.455 -0.474 1.00 0.00 H new ATOM 191 N CYS A 15 -1.001 -1.840 -1.674 1.00 0.00 N ATOM 192 CA CYS A 15 -0.574 -0.444 -1.854 1.00 0.00 C ATOM 193 C CYS A 15 -1.727 0.526 -1.525 1.00 0.00 C ATOM 194 O CYS A 15 -2.746 0.537 -2.215 1.00 0.00 O ATOM 195 CB CYS A 15 -0.060 -0.228 -3.287 1.00 0.00 C ATOM 196 SG CYS A 15 0.444 1.482 -3.637 1.00 0.00 S ATOM 0 H CYS A 15 -0.886 -2.413 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 15 0.242 -0.236 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.788 -0.890 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.841 -0.518 -3.990 1.00 0.00 H new ATOM 201 N SER A 16 -1.592 1.294 -0.437 1.00 0.00 N ATOM 202 CA SER A 16 -2.661 2.159 0.080 1.00 0.00 C ATOM 203 C SER A 16 -2.917 3.418 -0.752 1.00 0.00 C ATOM 204 O SER A 16 -2.091 3.866 -1.548 1.00 0.00 O ATOM 205 CB SER A 16 -2.353 2.596 1.518 1.00 0.00 C ATOM 206 OG SER A 16 -1.145 3.323 1.586 1.00 0.00 O ATOM 0 H SER A 16 -0.734 1.333 0.113 1.00 0.00 H new ATOM 0 HA SER A 16 -3.561 1.546 0.031 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.171 3.209 1.897 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.288 1.718 2.161 1.00 0.00 H new ATOM 0 HG SER A 16 -0.411 2.717 1.819 1.00 0.00 H new ATOM 212 N GLN A 17 -4.040 4.075 -0.438 1.00 0.00 N ATOM 213 CA GLN A 17 -4.444 5.399 -0.927 1.00 0.00 C ATOM 214 C GLN A 17 -3.410 6.497 -0.607 1.00 0.00 C ATOM 215 O GLN A 17 -3.413 7.544 -1.246 1.00 0.00 O ATOM 216 CB GLN A 17 -5.817 5.826 -0.350 1.00 0.00 C ATOM 217 CG GLN A 17 -6.834 4.717 -0.011 1.00 0.00 C ATOM 218 CD GLN A 17 -6.473 4.001 1.290 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.372 4.597 2.354 1.00 0.00 O ATOM 220 NE2 GLN A 17 -6.148 2.721 1.246 1.00 0.00 N ATOM 0 H GLN A 17 -4.729 3.675 0.199 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.515 5.297 -2.010 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.634 6.401 0.558 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.285 6.502 -1.066 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.830 5.150 0.076 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.871 3.995 -0.826 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.225 2.205 0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.820 2.249 2.089 1.00 0.00 H new ATOM 229 N TRP A 18 -2.526 6.268 0.375 1.00 0.00 N ATOM 230 CA TRP A 18 -1.408 7.145 0.727 1.00 0.00 C ATOM 231 C TRP A 18 -0.188 6.940 -0.189 1.00 0.00 C ATOM 232 O TRP A 18 0.817 7.630 -0.027 1.00 0.00 O ATOM 233 CB TRP A 18 -1.004 6.861 2.182 1.00 0.00 C ATOM 234 CG TRP A 18 -1.997 7.075 3.294 1.00 0.00 C ATOM 235 CD1 TRP A 18 -1.759 6.686 4.567 1.00 0.00 C ATOM 236 CD2 TRP A 18 -3.298 7.760 3.324 1.00 0.00 C ATOM 237 NE1 TRP A 18 -2.792 7.090 5.386 1.00 0.00 N ATOM 238 CE2 TRP A 18 -3.765 7.756 4.675 1.00 0.00 C ATOM 239 CE3 TRP A 18 -4.129 8.403 2.378 1.00 0.00 C ATOM 240 CZ2 TRP A 18 -4.977 8.347 5.064 1.00 0.00 C ATOM 241 CZ3 TRP A 18 -5.355 8.982 2.750 1.00 0.00 C ATOM 242 CH2 TRP A 18 -5.781 8.957 4.090 1.00 0.00 C ATOM 0 H TRP A 18 -2.575 5.437 0.965 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.736 8.177 0.602 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.681 5.821 2.232 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.132 7.477 2.403 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.887 6.139 4.894 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.830 6.917 6.391 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.815 8.451 1.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.286 8.332 6.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.975 9.450 2.000 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.723 9.406 4.368 1.00 0.00 H new ATOM 253 N GLY A 19 -0.230 5.968 -1.111 1.00 0.00 N ATOM 254 CA GLY A 19 0.926 5.552 -1.902 1.00 0.00 C ATOM 255 C GLY A 19 1.953 4.760 -1.086 1.00 0.00 C ATOM 256 O GLY A 19 3.114 4.693 -1.485 1.00 0.00 O ATOM 0 H GLY A 19 -1.079 5.446 -1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.587 4.942 -2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.407 6.434 -2.324 1.00 0.00 H new ATOM 260 N TYR A 20 1.542 4.181 0.052 1.00 0.00 N ATOM 261 CA TYR A 20 2.391 3.474 1.015 1.00 0.00 C ATOM 262 C TYR A 20 1.969 2.013 1.205 1.00 0.00 C ATOM 263 O TYR A 20 0.774 1.693 1.183 1.00 0.00 O ATOM 264 CB TYR A 20 2.411 4.244 2.351 1.00 0.00 C ATOM 265 CG TYR A 20 3.683 5.044 2.563 1.00 0.00 C ATOM 266 CD1 TYR A 20 4.004 6.107 1.696 1.00 0.00 C ATOM 267 CD2 TYR A 20 4.579 4.682 3.590 1.00 0.00 C ATOM 268 CE1 TYR A 20 5.256 6.743 1.794 1.00 0.00 C ATOM 269 CE2 TYR A 20 5.822 5.332 3.704 1.00 0.00 C ATOM 270 CZ TYR A 20 6.184 6.328 2.773 1.00 0.00 C ATOM 271 OH TYR A 20 7.459 6.803 2.757 1.00 0.00 O ATOM 0 H TYR A 20 0.563 4.195 0.337 1.00 0.00 H new ATOM 0 HA TYR A 20 3.404 3.440 0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.555 4.918 2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.294 3.537 3.172 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.289 6.434 0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.311 3.905 4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.506 7.549 1.120 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.498 5.068 4.504 1.00 0.00 H new ATOM 0 HH TYR A 20 7.777 6.856 1.831 1.00 0.00 H new ATOM 281 N CYS A 21 2.960 1.139 1.414 1.00 0.00 N ATOM 282 CA CYS A 21 2.793 -0.296 1.619 1.00 0.00 C ATOM 283 C CYS A 21 2.220 -0.640 3.002 1.00 0.00 C ATOM 284 O CYS A 21 2.396 0.102 3.969 1.00 0.00 O ATOM 285 CB CYS A 21 4.157 -0.981 1.446 1.00 0.00 C ATOM 286 SG CYS A 21 4.954 -0.745 -0.167 1.00 0.00 S ATOM 0 H CYS A 21 3.938 1.428 1.445 1.00 0.00 H new ATOM 0 HA CYS A 21 2.075 -0.654 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.829 -0.613 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.031 -2.050 1.616 1.00 0.00 H new ATOM 291 N GLY A 22 1.575 -1.808 3.097 1.00 0.00 N ATOM 292 CA GLY A 22 0.911 -2.325 4.279 1.00 0.00 C ATOM 293 C GLY A 22 -0.170 -3.318 3.851 1.00 0.00 C ATOM 294 O GLY A 22 -0.204 -3.749 2.693 1.00 0.00 O ATOM 0 H GLY A 22 1.504 -2.445 2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.633 -2.814 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.467 -1.508 4.849 1.00 0.00 H new ATOM 298 N LYS A 23 -1.011 -3.710 4.811 1.00 0.00 N ATOM 299 CA LYS A 23 -2.080 -4.708 4.706 1.00 0.00 C ATOM 300 C LYS A 23 -3.259 -4.272 5.596 1.00 0.00 C ATOM 301 O LYS A 23 -3.062 -3.498 6.531 1.00 0.00 O ATOM 302 CB LYS A 23 -1.509 -6.038 5.224 1.00 0.00 C ATOM 303 CG LYS A 23 -0.482 -6.727 4.307 1.00 0.00 C ATOM 304 CD LYS A 23 0.439 -7.626 5.144 1.00 0.00 C ATOM 305 CE LYS A 23 1.565 -8.253 4.312 1.00 0.00 C ATOM 306 NZ LYS A 23 1.075 -9.330 3.425 1.00 0.00 N ATOM 0 H LYS A 23 -0.960 -3.311 5.748 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.429 -4.811 3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.041 -5.859 6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.337 -6.726 5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.996 -7.320 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.108 -5.978 3.778 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.874 -7.041 5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.152 -8.418 5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.043 -7.480 3.711 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.327 -8.654 4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.835 -9.618 2.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.782 -10.146 3.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.263 -8.984 2.875 1.00 0.00 H new ATOM 320 N GLY A 24 -4.467 -4.787 5.344 1.00 0.00 N ATOM 321 CA GLY A 24 -5.631 -4.560 6.205 1.00 0.00 C ATOM 322 C GLY A 24 -6.486 -3.342 5.811 1.00 0.00 C ATOM 323 O GLY A 24 -6.288 -2.750 4.744 1.00 0.00 O ATOM 0 H GLY A 24 -4.665 -5.375 4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.259 -5.450 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.289 -4.431 7.232 1.00 0.00 H new ATOM 327 N PRO A 25 -7.444 -2.931 6.665 1.00 0.00 N ATOM 328 CA PRO A 25 -8.551 -2.044 6.293 1.00 0.00 C ATOM 329 C PRO A 25 -8.188 -0.588 5.958 1.00 0.00 C ATOM 330 O PRO A 25 -9.068 0.167 5.551 1.00 0.00 O ATOM 331 CB PRO A 25 -9.568 -2.148 7.437 1.00 0.00 C ATOM 332 CG PRO A 25 -8.714 -2.548 8.639 1.00 0.00 C ATOM 333 CD PRO A 25 -7.656 -3.449 8.009 1.00 0.00 C ATOM 0 HA PRO A 25 -8.952 -2.380 5.337 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.080 -1.201 7.606 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.336 -2.892 7.225 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.270 -1.681 9.127 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.298 -3.075 9.394 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.732 -3.429 8.586 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -7.992 -4.486 7.980 1.00 0.00 H new ATOM 341 N LYS A 26 -6.907 -0.194 6.039 1.00 0.00 N ATOM 342 CA LYS A 26 -6.410 1.110 5.551 1.00 0.00 C ATOM 343 C LYS A 26 -5.583 0.985 4.269 1.00 0.00 C ATOM 344 O LYS A 26 -5.093 1.988 3.747 1.00 0.00 O ATOM 345 CB LYS A 26 -5.644 1.850 6.668 1.00 0.00 C ATOM 346 CG LYS A 26 -6.454 3.021 7.250 1.00 0.00 C ATOM 347 CD LYS A 26 -6.695 4.209 6.297 1.00 0.00 C ATOM 348 CE LYS A 26 -5.414 4.969 5.925 1.00 0.00 C ATOM 349 NZ LYS A 26 -4.876 4.591 4.598 1.00 0.00 N ATOM 0 H LYS A 26 -6.176 -0.776 6.449 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.279 1.711 5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.399 1.148 7.465 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.700 2.225 6.272 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.421 2.641 7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.938 3.390 8.137 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.168 3.843 5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.396 4.902 6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.618 6.040 5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.655 4.782 6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.945 5.033 4.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.779 3.557 4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.526 4.917 3.854 1.00 0.00 H new ATOM 363 N TYR A 27 -5.454 -0.235 3.755 1.00 0.00 N ATOM 364 CA TYR A 27 -4.527 -0.639 2.712 1.00 0.00 C ATOM 365 C TYR A 27 -5.285 -1.392 1.609 1.00 0.00 C ATOM 366 O TYR A 27 -5.285 -0.938 0.471 1.00 0.00 O ATOM 367 CB TYR A 27 -3.414 -1.451 3.389 1.00 0.00 C ATOM 368 CG TYR A 27 -2.499 -0.608 4.258 1.00 0.00 C ATOM 369 CD1 TYR A 27 -1.394 0.034 3.671 1.00 0.00 C ATOM 370 CD2 TYR A 27 -2.772 -0.428 5.629 1.00 0.00 C ATOM 371 CE1 TYR A 27 -0.591 0.902 4.433 1.00 0.00 C ATOM 372 CE2 TYR A 27 -1.953 0.416 6.404 1.00 0.00 C ATOM 373 CZ TYR A 27 -0.864 1.085 5.805 1.00 0.00 C ATOM 374 OH TYR A 27 -0.065 1.891 6.555 1.00 0.00 O ATOM 0 H TYR A 27 -6.031 -1.012 4.078 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.062 0.208 2.208 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.865 -2.233 4.000 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.819 -1.948 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.161 -0.140 2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.608 -0.937 6.085 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.231 1.426 3.969 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.158 0.551 7.456 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.393 1.909 7.478 1.00 0.00 H new ATOM 384 N CYS A 28 -5.986 -2.483 1.957 1.00 0.00 N ATOM 385 CA CYS A 28 -6.924 -3.183 1.072 1.00 0.00 C ATOM 386 C CYS A 28 -8.383 -2.711 1.224 1.00 0.00 C ATOM 387 O CYS A 28 -9.227 -3.089 0.417 1.00 0.00 O ATOM 388 CB CYS A 28 -6.854 -4.695 1.346 1.00 0.00 C ATOM 389 SG CYS A 28 -5.864 -5.638 0.160 1.00 0.00 S ATOM 0 H CYS A 28 -5.913 -2.910 2.881 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.620 -2.951 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.444 -4.850 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.868 -5.096 1.352 1.00 0.00 H new