USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 THR OG1 : rot -73:sc= 1.27 USER MOD Set 1.2: A 15 THR OG1 : rot -60:sc= 0.0945 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0773 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 7 SER OG : rot -54:sc= 1.16 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 120:sc= 1.3 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.984 -8.810 0.065 1.00 0.00 N ATOM 2 CA GLY A 1 -12.725 -7.349 -0.049 1.00 0.00 C ATOM 3 C GLY A 1 -11.254 -7.033 -0.247 1.00 0.00 C ATOM 4 O GLY A 1 -10.423 -7.939 -0.314 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.666 -9.100 -0.665 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.094 -9.332 -0.066 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.373 -9.021 1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.296 -6.946 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.083 -6.849 0.851 1.00 0.00 H new ATOM 10 N VAL A 2 -10.935 -5.747 -0.340 1.00 0.00 N ATOM 11 CA VAL A 2 -9.555 -5.317 -0.533 1.00 0.00 C ATOM 12 C VAL A 2 -8.779 -5.362 0.780 1.00 0.00 C ATOM 13 O VAL A 2 -9.231 -4.838 1.798 1.00 0.00 O ATOM 14 CB VAL A 2 -9.488 -3.890 -1.114 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.133 -2.890 -0.167 1.00 0.00 C ATOM 16 CG2 VAL A 2 -8.048 -3.500 -1.413 1.00 0.00 C ATOM 0 H VAL A 2 -11.611 -4.986 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.101 -6.009 -1.242 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.046 -3.877 -2.050 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.074 -1.891 -0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.178 -3.157 -0.012 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.610 -2.905 0.789 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.022 -2.490 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.463 -3.534 -0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.626 -4.196 -2.138 1.00 0.00 H new ATOM 26 N VAL A 3 -7.610 -5.992 0.749 1.00 0.00 N ATOM 27 CA VAL A 3 -6.770 -6.106 1.936 1.00 0.00 C ATOM 28 C VAL A 3 -5.298 -6.230 1.558 1.00 0.00 C ATOM 29 O VAL A 3 -4.964 -6.543 0.415 1.00 0.00 O ATOM 30 CB VAL A 3 -7.172 -7.321 2.795 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.593 -7.162 3.315 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.029 -8.610 1.999 1.00 0.00 C ATOM 0 H VAL A 3 -7.222 -6.432 -0.086 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.918 -5.195 2.516 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.500 -7.374 3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.859 -8.030 3.919 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.658 -6.261 3.925 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.281 -7.081 2.474 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.317 -9.456 2.622 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.674 -8.569 1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.993 -8.729 1.682 1.00 0.00 H new ATOM 42 N ARG A 4 -4.421 -5.982 2.527 1.00 0.00 N ATOM 43 CA ARG A 4 -2.984 -6.066 2.298 1.00 0.00 C ATOM 44 C ARG A 4 -2.588 -7.456 1.810 1.00 0.00 C ATOM 45 O ARG A 4 -2.730 -8.442 2.532 1.00 0.00 O ATOM 46 CB ARG A 4 -2.221 -5.728 3.581 1.00 0.00 C ATOM 47 CG ARG A 4 -2.502 -4.330 4.104 1.00 0.00 C ATOM 48 CD ARG A 4 -1.717 -4.045 5.375 1.00 0.00 C ATOM 49 NE ARG A 4 -0.275 -4.149 5.164 1.00 0.00 N ATOM 50 CZ ARG A 4 0.629 -3.975 6.125 1.00 0.00 C ATOM 51 NH1 ARG A 4 0.246 -3.688 7.363 1.00 0.00 N ATOM 52 NH2 ARG A 4 1.921 -4.086 5.848 1.00 0.00 N ATOM 0 H ARG A 4 -4.682 -5.721 3.478 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.724 -5.342 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.481 -6.454 4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.152 -5.830 3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.242 -3.596 3.342 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.568 -4.221 4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.959 -3.045 5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.021 -4.745 6.153 1.00 0.00 H new ATOM 0 HE ARG A 4 0.058 -4.368 4.225 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.746 -3.600 7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.944 -3.556 8.095 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.222 -4.305 4.898 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.614 -3.953 6.585 1.00 0.00 H new ATOM 66 N GLN A 5 -2.094 -7.526 0.578 1.00 0.00 N ATOM 67 CA GLN A 5 -1.677 -8.796 -0.008 1.00 0.00 C ATOM 68 C GLN A 5 -0.197 -9.057 0.247 1.00 0.00 C ATOM 69 O GLN A 5 0.249 -10.204 0.247 1.00 0.00 O ATOM 70 CB GLN A 5 -1.959 -8.801 -1.514 1.00 0.00 C ATOM 71 CG GLN A 5 -1.441 -10.039 -2.228 1.00 0.00 C ATOM 72 CD GLN A 5 -1.753 -10.029 -3.712 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.756 -9.465 -4.143 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.889 -10.660 -4.501 1.00 0.00 N ATOM 0 H GLN A 5 -1.973 -6.719 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.251 -9.592 0.466 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.034 -8.723 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.506 -7.917 -1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.362 -10.110 -2.088 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.881 -10.927 -1.774 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.069 -11.115 -4.099 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.046 -10.689 -5.508 1.00 0.00 H new ATOM 83 N TRP A 6 0.562 -7.989 0.464 1.00 0.00 N ATOM 84 CA TRP A 6 1.991 -8.107 0.714 1.00 0.00 C ATOM 85 C TRP A 6 2.530 -6.823 1.349 1.00 0.00 C ATOM 86 O TRP A 6 1.763 -6.011 1.865 1.00 0.00 O ATOM 87 CB TRP A 6 2.719 -8.412 -0.600 1.00 0.00 C ATOM 88 CG TRP A 6 2.680 -7.274 -1.571 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.592 -6.517 -1.891 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.770 -6.764 -2.349 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.937 -5.566 -2.821 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.269 -5.698 -3.118 1.00 0.00 C ATOM 93 CE3 TRP A 6 5.119 -7.107 -2.468 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.070 -4.972 -3.995 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.914 -6.384 -3.339 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.389 -5.327 -4.091 1.00 0.00 C ATOM 0 H TRP A 6 0.210 -7.032 0.472 1.00 0.00 H new ATOM 0 HA TRP A 6 2.167 -8.926 1.412 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.758 -8.661 -0.383 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.270 -9.291 -1.062 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.604 -6.646 -1.475 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.305 -4.875 -3.225 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.533 -7.921 -1.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.666 -4.158 -4.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.958 -6.640 -3.440 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.037 -4.780 -4.760 1.00 0.00 H new ATOM 107 N SER A 7 3.846 -6.645 1.308 1.00 0.00 N ATOM 108 CA SER A 7 4.474 -5.460 1.883 1.00 0.00 C ATOM 109 C SER A 7 4.718 -4.395 0.816 1.00 0.00 C ATOM 110 O SER A 7 5.642 -3.590 0.930 1.00 0.00 O ATOM 111 CB SER A 7 5.798 -5.837 2.552 1.00 0.00 C ATOM 112 OG SER A 7 6.426 -4.700 3.120 1.00 0.00 O ATOM 0 H SER A 7 4.498 -7.305 0.883 1.00 0.00 H new ATOM 0 HA SER A 7 3.796 -5.048 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.618 -6.582 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.462 -6.294 1.819 1.00 0.00 H new ATOM 0 HG SER A 7 6.527 -4.006 2.436 1.00 0.00 H new ATOM 118 N GLY A 8 3.878 -4.389 -0.215 1.00 0.00 N ATOM 119 CA GLY A 8 4.020 -3.417 -1.284 1.00 0.00 C ATOM 120 C GLY A 8 4.057 -1.989 -0.775 1.00 0.00 C ATOM 121 O GLY A 8 4.643 -1.111 -1.406 1.00 0.00 O ATOM 0 H GLY A 8 3.101 -5.040 -0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.935 -3.624 -1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.191 -3.528 -1.983 1.00 0.00 H new ATOM 125 N TYR A 9 3.431 -1.759 0.375 1.00 0.00 N ATOM 126 CA TYR A 9 3.391 -0.429 0.974 1.00 0.00 C ATOM 127 C TYR A 9 4.798 0.132 1.157 1.00 0.00 C ATOM 128 O TYR A 9 5.630 -0.461 1.844 1.00 0.00 O ATOM 129 CB TYR A 9 2.668 -0.477 2.322 1.00 0.00 C ATOM 130 CG TYR A 9 2.609 0.859 3.029 1.00 0.00 C ATOM 131 CD1 TYR A 9 1.828 1.895 2.534 1.00 0.00 C ATOM 132 CD2 TYR A 9 3.333 1.082 4.194 1.00 0.00 C ATOM 133 CE1 TYR A 9 1.772 3.117 3.178 1.00 0.00 C ATOM 134 CE2 TYR A 9 3.281 2.300 4.845 1.00 0.00 C ATOM 135 CZ TYR A 9 2.500 3.314 4.333 1.00 0.00 C ATOM 136 OH TYR A 9 2.446 4.528 4.977 1.00 0.00 O ATOM 0 H TYR A 9 2.944 -2.477 0.911 1.00 0.00 H new ATOM 0 HA TYR A 9 2.845 0.229 0.298 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.652 -0.841 2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.170 -1.198 2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.255 1.744 1.631 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.947 0.290 4.597 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.161 3.913 2.779 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.849 2.457 5.750 1.00 0.00 H new ATOM 0 HH TYR A 9 3.015 4.501 5.774 1.00 0.00 H new ATOM 146 N ASP A 10 5.056 1.278 0.538 1.00 0.00 N ATOM 147 CA ASP A 10 6.360 1.923 0.630 1.00 0.00 C ATOM 148 C ASP A 10 6.313 3.108 1.593 1.00 0.00 C ATOM 149 O ASP A 10 5.756 4.156 1.266 1.00 0.00 O ATOM 150 CB ASP A 10 6.818 2.394 -0.751 1.00 0.00 C ATOM 151 CG ASP A 10 8.206 3.005 -0.725 1.00 0.00 C ATOM 152 OD1 ASP A 10 8.309 4.231 -0.517 1.00 0.00 O ATOM 153 OD2 ASP A 10 9.187 2.256 -0.911 1.00 0.00 O ATOM 0 H ASP A 10 4.378 1.781 -0.034 1.00 0.00 H new ATOM 0 HA ASP A 10 7.073 1.193 1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.809 1.550 -1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.109 3.127 -1.135 1.00 0.00 H new ATOM 158 N PRO A 11 6.892 2.958 2.798 1.00 0.00 N ATOM 159 CA PRO A 11 6.911 4.026 3.801 1.00 0.00 C ATOM 160 C PRO A 11 7.785 5.196 3.369 1.00 0.00 C ATOM 161 O PRO A 11 7.464 6.356 3.629 1.00 0.00 O ATOM 162 CB PRO A 11 7.499 3.356 5.051 1.00 0.00 C ATOM 163 CG PRO A 11 7.525 1.893 4.765 1.00 0.00 C ATOM 164 CD PRO A 11 7.578 1.748 3.274 1.00 0.00 C ATOM 0 HA PRO A 11 5.917 4.444 3.963 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.502 3.730 5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.891 3.570 5.930 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.391 1.423 5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.640 1.403 5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.604 1.697 2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.075 0.841 2.939 1.00 0.00 H new ATOM 172 N ARG A 12 8.894 4.880 2.705 1.00 0.00 N ATOM 173 CA ARG A 12 9.821 5.902 2.233 1.00 0.00 C ATOM 174 C ARG A 12 9.104 6.953 1.389 1.00 0.00 C ATOM 175 O ARG A 12 9.544 8.098 1.306 1.00 0.00 O ATOM 176 CB ARG A 12 10.952 5.267 1.421 1.00 0.00 C ATOM 177 CG ARG A 12 12.034 4.626 2.276 1.00 0.00 C ATOM 178 CD ARG A 12 11.516 3.413 3.032 1.00 0.00 C ATOM 179 NE ARG A 12 11.077 2.350 2.129 1.00 0.00 N ATOM 180 CZ ARG A 12 10.947 1.075 2.491 1.00 0.00 C ATOM 181 NH1 ARG A 12 11.221 0.700 3.734 1.00 0.00 N ATOM 182 NH2 ARG A 12 10.542 0.173 1.608 1.00 0.00 N ATOM 0 H ARG A 12 9.172 3.924 2.482 1.00 0.00 H new ATOM 0 HA ARG A 12 10.243 6.395 3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.531 4.512 0.757 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.406 6.030 0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.869 4.329 1.642 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.418 5.359 2.985 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.300 3.032 3.686 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.685 3.712 3.671 1.00 0.00 H new ATOM 0 HE ARG A 12 10.857 2.600 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.533 1.390 4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.120 -0.278 4.006 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.330 0.455 0.651 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.443 -0.803 1.885 1.00 0.00 H new ATOM 196 N THR A 13 7.997 6.558 0.763 1.00 0.00 N ATOM 197 CA THR A 13 7.228 7.476 -0.069 1.00 0.00 C ATOM 198 C THR A 13 5.732 7.372 0.212 1.00 0.00 C ATOM 199 O THR A 13 4.911 7.852 -0.570 1.00 0.00 O ATOM 200 CB THR A 13 7.479 7.220 -1.567 1.00 0.00 C ATOM 201 OG1 THR A 13 7.054 5.898 -1.916 1.00 0.00 O ATOM 202 CG2 THR A 13 8.951 7.391 -1.904 1.00 0.00 C ATOM 0 H THR A 13 7.616 5.614 0.817 1.00 0.00 H new ATOM 0 HA THR A 13 7.566 8.481 0.184 1.00 0.00 H new ATOM 0 HB THR A 13 6.904 7.948 -2.140 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.684 5.244 -1.548 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.105 7.205 -2.967 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.263 8.407 -1.664 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.542 6.683 -1.323 1.00 0.00 H new ATOM 210 N GLY A 14 5.388 6.753 1.337 1.00 0.00 N ATOM 211 CA GLY A 14 3.992 6.595 1.718 1.00 0.00 C ATOM 212 C GLY A 14 3.087 6.226 0.555 1.00 0.00 C ATOM 213 O GLY A 14 2.066 6.876 0.329 1.00 0.00 O ATOM 0 H GLY A 14 6.055 6.354 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.918 5.824 2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.637 7.524 2.164 1.00 0.00 H new ATOM 217 N THR A 15 3.456 5.183 -0.182 1.00 0.00 N ATOM 218 CA THR A 15 2.663 4.737 -1.322 1.00 0.00 C ATOM 219 C THR A 15 2.885 3.257 -1.608 1.00 0.00 C ATOM 220 O THR A 15 3.941 2.705 -1.299 1.00 0.00 O ATOM 221 CB THR A 15 2.992 5.544 -2.592 1.00 0.00 C ATOM 222 OG1 THR A 15 4.403 5.526 -2.833 1.00 0.00 O ATOM 223 CG2 THR A 15 2.512 6.982 -2.461 1.00 0.00 C ATOM 0 H THR A 15 4.297 4.632 -0.011 1.00 0.00 H new ATOM 0 HA THR A 15 1.619 4.901 -1.055 1.00 0.00 H new ATOM 0 HB THR A 15 2.475 5.081 -3.433 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.871 5.922 -2.068 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.756 7.531 -3.370 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.433 6.993 -2.309 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.003 7.453 -1.610 1.00 0.00 H new ATOM 231 N TRP A 16 1.881 2.620 -2.201 1.00 0.00 N ATOM 232 CA TRP A 16 1.963 1.202 -2.534 1.00 0.00 C ATOM 233 C TRP A 16 2.571 1.001 -3.918 1.00 0.00 C ATOM 234 O TRP A 16 2.942 1.963 -4.589 1.00 0.00 O ATOM 235 CB TRP A 16 0.574 0.565 -2.474 1.00 0.00 C ATOM 236 CG TRP A 16 0.096 0.311 -1.078 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.357 1.236 -0.182 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.024 -0.958 -0.415 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.706 0.620 0.996 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.481 -0.725 0.877 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.339 -2.267 -0.791 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.680 -1.753 1.796 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.140 -3.287 0.121 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.365 -3.026 1.401 1.00 0.00 C ATOM 0 H TRP A 16 1.000 3.063 -2.461 1.00 0.00 H new ATOM 0 HA TRP A 16 2.610 0.718 -1.802 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.138 1.216 -2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.591 -0.377 -3.022 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.430 2.297 -0.371 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.073 1.089 1.824 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.730 -2.478 -1.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.068 -1.553 2.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.378 -4.303 -0.159 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.509 -3.845 2.090 1.00 0.00 H new ATOM 255 N ARG A 17 2.667 -0.256 -4.339 1.00 0.00 N ATOM 256 CA ARG A 17 3.233 -0.584 -5.643 1.00 0.00 C ATOM 257 C ARG A 17 2.250 -1.397 -6.479 1.00 0.00 C ATOM 258 O ARG A 17 1.814 -0.961 -7.543 1.00 0.00 O ATOM 259 CB ARG A 17 4.539 -1.364 -5.472 1.00 0.00 C ATOM 260 CG ARG A 17 5.573 -0.641 -4.626 1.00 0.00 C ATOM 261 CD ARG A 17 6.854 -1.450 -4.504 1.00 0.00 C ATOM 262 NE ARG A 17 7.855 -0.767 -3.688 1.00 0.00 N ATOM 263 CZ ARG A 17 9.050 -1.278 -3.400 1.00 0.00 C ATOM 264 NH1 ARG A 17 9.396 -2.476 -3.855 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.901 -0.590 -2.650 1.00 0.00 N ATOM 0 H ARG A 17 2.361 -1.064 -3.797 1.00 0.00 H new ATOM 0 HA ARG A 17 3.438 0.350 -6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.319 -2.329 -5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.963 -1.566 -6.456 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.795 0.329 -5.070 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.165 -0.451 -3.633 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.629 -2.422 -4.064 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.262 -1.636 -5.498 1.00 0.00 H new ATOM 0 HE ARG A 17 7.625 0.155 -3.317 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.745 -3.011 -4.429 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.313 -2.861 -3.630 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.639 0.330 -2.295 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.817 -0.981 -2.429 1.00 0.00 H new ATOM 279 N SER A 18 1.907 -2.580 -5.985 1.00 0.00 N ATOM 280 CA SER A 18 0.980 -3.465 -6.683 1.00 0.00 C ATOM 281 C SER A 18 -0.375 -2.792 -6.889 1.00 0.00 C ATOM 282 O SER A 18 -0.537 -1.603 -6.612 1.00 0.00 O ATOM 283 CB SER A 18 0.802 -4.767 -5.900 1.00 0.00 C ATOM 284 OG SER A 18 2.036 -5.446 -5.752 1.00 0.00 O ATOM 0 H SER A 18 2.257 -2.950 -5.102 1.00 0.00 H new ATOM 0 HA SER A 18 1.402 -3.690 -7.663 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.383 -4.550 -4.918 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.089 -5.410 -6.415 1.00 0.00 H new ATOM 0 HG SER A 18 2.241 -5.547 -4.799 1.00 0.00 H new ATOM 290 N SER A 19 -1.342 -3.562 -7.377 1.00 0.00 N ATOM 291 CA SER A 19 -2.685 -3.046 -7.625 1.00 0.00 C ATOM 292 C SER A 19 -3.427 -2.755 -6.320 1.00 0.00 C ATOM 293 O SER A 19 -4.503 -2.159 -6.334 1.00 0.00 O ATOM 294 CB SER A 19 -3.486 -4.040 -8.466 1.00 0.00 C ATOM 295 OG SER A 19 -3.609 -5.286 -7.804 1.00 0.00 O ATOM 0 H SER A 19 -1.221 -4.548 -7.609 1.00 0.00 H new ATOM 0 HA SER A 19 -2.582 -2.108 -8.171 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.477 -3.633 -8.669 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.996 -4.183 -9.429 1.00 0.00 H new ATOM 0 HG SER A 19 -4.127 -5.903 -8.362 1.00 0.00 H new ATOM 301 N ILE A 20 -2.854 -3.178 -5.194 1.00 0.00 N ATOM 302 CA ILE A 20 -3.477 -2.950 -3.897 1.00 0.00 C ATOM 303 C ILE A 20 -3.643 -1.455 -3.639 1.00 0.00 C ATOM 304 O ILE A 20 -2.920 -0.634 -4.206 1.00 0.00 O ATOM 305 CB ILE A 20 -2.658 -3.594 -2.751 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.777 -5.121 -2.797 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.115 -3.076 -1.392 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.228 -5.743 -4.064 1.00 0.00 C ATOM 0 H ILE A 20 -1.965 -3.677 -5.156 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.459 -3.422 -3.919 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.613 -3.316 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.251 -5.542 -1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.826 -5.397 -2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.523 -3.545 -0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.981 -1.995 -1.351 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.168 -3.317 -1.246 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.349 -6.825 -4.020 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.769 -5.352 -4.925 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.170 -5.500 -4.160 1.00 0.00 H new ATOM 320 N ALA A 21 -4.599 -1.104 -2.783 1.00 0.00 N ATOM 321 CA ALA A 21 -4.860 0.293 -2.453 1.00 0.00 C ATOM 322 C ALA A 21 -3.568 1.037 -2.132 1.00 0.00 C ATOM 323 O ALA A 21 -2.770 0.587 -1.310 1.00 0.00 O ATOM 324 CB ALA A 21 -5.830 0.390 -1.286 1.00 0.00 C ATOM 0 H ALA A 21 -5.206 -1.769 -2.305 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.311 0.764 -3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.014 1.439 -1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.770 -0.093 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.402 -0.106 -0.415 1.00 0.00 H new ATOM 330 N TYR A 22 -3.369 2.175 -2.786 1.00 0.00 N ATOM 331 CA TYR A 22 -2.172 2.978 -2.574 1.00 0.00 C ATOM 332 C TYR A 22 -2.461 4.167 -1.666 1.00 0.00 C ATOM 333 O TYR A 22 -3.612 4.569 -1.497 1.00 0.00 O ATOM 334 CB TYR A 22 -1.617 3.468 -3.913 1.00 0.00 C ATOM 335 CG TYR A 22 -2.545 4.414 -4.642 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.617 3.933 -5.382 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.350 5.788 -4.587 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.467 4.795 -6.049 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.194 6.655 -5.252 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.251 6.155 -5.980 1.00 0.00 C ATOM 341 OH TYR A 22 -5.096 7.016 -6.643 1.00 0.00 O ATOM 0 H TYR A 22 -4.022 2.562 -3.468 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.428 2.348 -2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.664 3.968 -3.741 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.415 2.607 -4.550 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.789 2.868 -5.437 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.525 6.185 -4.015 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.296 4.405 -6.621 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.026 7.721 -5.202 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.806 7.940 -6.492 1.00 0.00 H new ATOM 351 N GLY A 23 -1.406 4.724 -1.084 1.00 0.00 N ATOM 352 CA GLY A 23 -1.561 5.865 -0.199 1.00 0.00 C ATOM 353 C GLY A 23 -1.847 5.454 1.231 1.00 0.00 C ATOM 354 O GLY A 23 -1.134 5.850 2.152 1.00 0.00 O ATOM 0 H GLY A 23 -0.445 4.406 -1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.653 6.468 -0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.373 6.495 -0.562 1.00 0.00 H new ATOM 358 N GLY A 24 -2.894 4.656 1.418 1.00 0.00 N ATOM 359 CA GLY A 24 -3.254 4.203 2.749 1.00 0.00 C ATOM 360 C GLY A 24 -3.690 2.752 2.771 1.00 0.00 C ATOM 361 O GLY A 24 -4.826 2.434 2.420 1.00 0.00 O ATOM 0 H GLY A 24 -3.499 4.315 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.402 4.333 3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.060 4.827 3.136 1.00 0.00 H new ATOM 365 N GLY A 25 -2.787 1.871 3.182 1.00 0.00 N ATOM 366 CA GLY A 25 -3.104 0.455 3.240 1.00 0.00 C ATOM 367 C GLY A 25 -2.429 -0.243 4.405 1.00 0.00 C ATOM 368 O GLY A 25 -3.000 -1.228 4.917 1.00 0.00 O ATOM 369 OXT GLY A 25 -1.329 0.194 4.802 1.00 0.00 O ATOM 0 H GLY A 25 -1.840 2.111 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.184 0.331 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.798 -0.021 2.308 1.00 0.00 H new TER 373 GLY A 25