USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 11 SER OG : rot 180:sc= -0.0201 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 157:sc= 0.0553 (180deg=-0.178) USER MOD Single : A 16 SER OG : rot -54:sc= 1 USER MOD Single : A 17 GLN : amide:sc= 1.03 K(o=1,f=-5.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 2.33 (180deg=2.17) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.688 -0.859 -6.886 1.00 0.00 N ATOM 2 CA VAL A 1 -6.622 0.083 -5.755 1.00 0.00 C ATOM 3 C VAL A 1 -6.909 1.480 -6.290 1.00 0.00 C ATOM 4 O VAL A 1 -6.565 1.737 -7.440 1.00 0.00 O ATOM 5 CB VAL A 1 -5.259 0.007 -5.035 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.070 -0.084 -6.005 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.027 1.181 -4.072 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.138 -1.712 -6.660 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.679 -1.122 -7.061 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.294 -0.408 -7.737 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.369 -0.180 -5.006 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.310 -0.917 -4.459 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.141 -0.135 -5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.169 -0.979 -6.619 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.056 0.797 -6.647 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.053 1.073 -3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.058 2.119 -4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.806 1.185 -3.309 1.00 0.00 H new ATOM 19 N GLY A 2 -7.542 2.334 -5.483 1.00 0.00 N ATOM 20 CA GLY A 2 -7.725 3.748 -5.790 1.00 0.00 C ATOM 21 C GLY A 2 -6.559 4.528 -5.192 1.00 0.00 C ATOM 22 O GLY A 2 -5.809 5.187 -5.903 1.00 0.00 O ATOM 0 H GLY A 2 -7.945 2.057 -4.588 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.768 3.899 -6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.670 4.105 -5.380 1.00 0.00 H new ATOM 26 N GLU A 3 -6.395 4.399 -3.875 1.00 0.00 N ATOM 27 CA GLU A 3 -5.273 4.848 -3.079 1.00 0.00 C ATOM 28 C GLU A 3 -5.456 4.149 -1.729 1.00 0.00 C ATOM 29 O GLU A 3 -6.484 3.497 -1.522 1.00 0.00 O ATOM 30 CB GLU A 3 -5.246 6.382 -2.970 1.00 0.00 C ATOM 31 CG GLU A 3 -6.610 6.990 -2.622 1.00 0.00 C ATOM 32 CD GLU A 3 -6.502 8.491 -2.384 1.00 0.00 C ATOM 33 OE1 GLU A 3 -6.749 8.954 -1.275 1.00 0.00 O ATOM 34 OE2 GLU A 3 -6.127 9.242 -3.453 1.00 0.00 O ATOM 0 H GLU A 3 -7.103 3.941 -3.301 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.309 4.595 -3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.522 6.672 -2.209 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.900 6.800 -3.915 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.314 6.798 -3.432 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.010 6.506 -1.731 1.00 0.00 H new ATOM 42 N CYS A 4 -4.478 4.245 -0.831 1.00 0.00 N ATOM 43 CA CYS A 4 -4.600 3.691 0.513 1.00 0.00 C ATOM 44 C CYS A 4 -5.798 4.291 1.243 1.00 0.00 C ATOM 45 O CYS A 4 -6.196 5.432 1.022 1.00 0.00 O ATOM 46 CB CYS A 4 -3.351 3.903 1.380 1.00 0.00 C ATOM 47 SG CYS A 4 -1.767 3.531 0.608 1.00 0.00 S ATOM 0 H CYS A 4 -3.586 4.705 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.732 2.619 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.335 4.942 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.448 3.288 2.275 1.00 0.00 H new ATOM 52 N VAL A 5 -6.315 3.505 2.176 1.00 0.00 N ATOM 53 CA VAL A 5 -7.382 3.831 3.096 1.00 0.00 C ATOM 54 C VAL A 5 -6.707 4.147 4.428 1.00 0.00 C ATOM 55 O VAL A 5 -6.279 3.243 5.144 1.00 0.00 O ATOM 56 CB VAL A 5 -8.352 2.640 3.193 1.00 0.00 C ATOM 57 CG1 VAL A 5 -9.531 2.986 4.110 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.883 2.258 1.804 1.00 0.00 C ATOM 0 H VAL A 5 -5.971 2.555 2.316 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.976 4.686 2.773 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.806 1.794 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.208 2.134 4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.159 3.223 5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.065 3.847 3.707 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.567 1.414 1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.411 3.107 1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.049 1.981 1.159 1.00 0.00 H new ATOM 68 N ARG A 6 -6.547 5.439 4.728 1.00 0.00 N ATOM 69 CA ARG A 6 -5.877 5.918 5.934 1.00 0.00 C ATOM 70 C ARG A 6 -4.523 5.222 6.136 1.00 0.00 C ATOM 71 O ARG A 6 -4.176 4.808 7.239 1.00 0.00 O ATOM 72 CB ARG A 6 -6.793 5.775 7.157 1.00 0.00 C ATOM 73 CG ARG A 6 -8.148 6.478 6.979 1.00 0.00 C ATOM 74 CD ARG A 6 -8.063 7.983 6.680 1.00 0.00 C ATOM 75 NE ARG A 6 -7.294 8.705 7.708 1.00 0.00 N ATOM 76 CZ ARG A 6 -7.032 10.023 7.688 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.486 10.776 6.679 1.00 0.00 N ATOM 78 NH2 ARG A 6 -6.320 10.580 8.674 1.00 0.00 N ATOM 0 H ARG A 6 -6.886 6.191 4.128 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.666 6.980 5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.962 4.717 7.355 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.289 6.186 8.032 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.689 5.991 6.168 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.736 6.335 7.885 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.598 8.134 5.706 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.069 8.399 6.620 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.933 8.164 8.494 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.029 10.349 5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.289 11.777 6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.975 10.004 9.442 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.122 11.580 8.658 1.00 0.00 H new ATOM 92 N GLY A 7 -3.757 5.110 5.049 1.00 0.00 N ATOM 93 CA GLY A 7 -2.419 4.547 5.059 1.00 0.00 C ATOM 94 C GLY A 7 -2.378 3.042 5.340 1.00 0.00 C ATOM 95 O GLY A 7 -1.331 2.525 5.723 1.00 0.00 O ATOM 0 H GLY A 7 -4.061 5.415 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.948 4.739 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.824 5.063 5.813 1.00 0.00 H new ATOM 99 N ARG A 8 -3.488 2.324 5.139 1.00 0.00 N ATOM 100 CA ARG A 8 -3.623 0.892 5.184 1.00 0.00 C ATOM 101 C ARG A 8 -4.487 0.524 3.986 1.00 0.00 C ATOM 102 O ARG A 8 -5.013 1.397 3.303 1.00 0.00 O ATOM 103 CB ARG A 8 -4.295 0.463 6.488 1.00 0.00 C ATOM 104 CG ARG A 8 -3.391 0.960 7.607 1.00 0.00 C ATOM 105 CD ARG A 8 -3.747 0.354 8.965 1.00 0.00 C ATOM 106 NE ARG A 8 -2.827 0.845 10.002 1.00 0.00 N ATOM 107 CZ ARG A 8 -2.842 0.463 11.290 1.00 0.00 C ATOM 108 NH1 ARG A 8 -3.756 -0.419 11.710 1.00 0.00 N ATOM 109 NH2 ARG A 8 -1.946 0.964 12.147 1.00 0.00 N ATOM 0 H ARG A 8 -4.376 2.779 4.925 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.655 0.391 5.147 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.293 0.893 6.573 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.409 -0.620 6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.356 0.719 7.366 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.460 2.046 7.669 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.773 0.612 9.228 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.696 -0.733 8.910 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.123 1.528 9.722 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.438 -0.799 11.053 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.771 -0.712 12.687 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.251 1.636 11.823 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.958 0.674 13.125 1.00 0.00 H new ATOM 123 N CYS A 9 -4.617 -0.759 3.708 1.00 0.00 N ATOM 124 CA CYS A 9 -5.589 -1.287 2.768 1.00 0.00 C ATOM 125 C CYS A 9 -6.216 -2.557 3.344 1.00 0.00 C ATOM 126 O CYS A 9 -5.708 -3.087 4.333 1.00 0.00 O ATOM 127 CB CYS A 9 -4.919 -1.555 1.425 1.00 0.00 C ATOM 128 SG CYS A 9 -5.263 -0.332 0.147 1.00 0.00 S ATOM 0 H CYS A 9 -4.037 -1.480 4.138 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.382 -0.558 2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.841 -1.606 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.237 -2.534 1.066 1.00 0.00 H new ATOM 133 N PRO A 10 -7.308 -3.058 2.742 1.00 0.00 N ATOM 134 CA PRO A 10 -7.939 -4.298 3.160 1.00 0.00 C ATOM 135 C PRO A 10 -7.014 -5.501 2.985 1.00 0.00 C ATOM 136 O PRO A 10 -5.968 -5.432 2.344 1.00 0.00 O ATOM 137 CB PRO A 10 -9.182 -4.462 2.276 1.00 0.00 C ATOM 138 CG PRO A 10 -9.444 -3.058 1.741 1.00 0.00 C ATOM 139 CD PRO A 10 -8.039 -2.472 1.631 1.00 0.00 C ATOM 0 HA PRO A 10 -8.188 -4.254 4.220 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.005 -5.171 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.031 -4.836 2.848 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.950 -3.081 0.776 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.073 -2.478 2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.578 -2.725 0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.057 -1.384 1.698 1.00 0.00 H new ATOM 147 N SER A 11 -7.466 -6.646 3.494 1.00 0.00 N ATOM 148 CA SER A 11 -6.871 -7.964 3.305 1.00 0.00 C ATOM 149 C SER A 11 -5.350 -8.005 3.427 1.00 0.00 C ATOM 150 O SER A 11 -4.644 -8.688 2.683 1.00 0.00 O ATOM 151 CB SER A 11 -7.392 -8.559 1.992 1.00 0.00 C ATOM 152 OG SER A 11 -7.051 -7.732 0.892 1.00 0.00 O ATOM 0 H SER A 11 -8.301 -6.679 4.079 1.00 0.00 H new ATOM 0 HA SER A 11 -7.190 -8.592 4.137 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.973 -9.555 1.847 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.475 -8.674 2.044 1.00 0.00 H new ATOM 0 HG SER A 11 -7.392 -8.131 0.064 1.00 0.00 H new ATOM 158 N GLY A 12 -4.871 -7.281 4.430 1.00 0.00 N ATOM 159 CA GLY A 12 -3.464 -7.095 4.737 1.00 0.00 C ATOM 160 C GLY A 12 -2.648 -6.760 3.488 1.00 0.00 C ATOM 161 O GLY A 12 -1.597 -7.360 3.258 1.00 0.00 O ATOM 0 H GLY A 12 -5.483 -6.786 5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.355 -6.294 5.468 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.070 -8.001 5.196 1.00 0.00 H new ATOM 165 N MET A 13 -3.155 -5.858 2.647 1.00 0.00 N ATOM 166 CA MET A 13 -2.380 -5.274 1.559 1.00 0.00 C ATOM 167 C MET A 13 -1.643 -4.071 2.155 1.00 0.00 C ATOM 168 O MET A 13 -2.243 -3.297 2.901 1.00 0.00 O ATOM 169 CB MET A 13 -3.314 -4.854 0.419 1.00 0.00 C ATOM 170 CG MET A 13 -4.134 -6.002 -0.187 1.00 0.00 C ATOM 171 SD MET A 13 -3.261 -7.144 -1.279 1.00 0.00 S ATOM 172 CE MET A 13 -4.645 -8.184 -1.795 1.00 0.00 C ATOM 0 H MET A 13 -4.114 -5.514 2.703 1.00 0.00 H new ATOM 0 HA MET A 13 -1.669 -5.984 1.137 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.999 -4.091 0.789 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.720 -4.393 -0.370 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.566 -6.579 0.631 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.964 -5.568 -0.744 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.287 -8.953 -2.480 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.091 -8.657 -0.920 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.393 -7.571 -2.297 1.00 0.00 H new ATOM 182 N CYS A 14 -0.346 -3.920 1.873 1.00 0.00 N ATOM 183 CA CYS A 14 0.447 -2.873 2.501 1.00 0.00 C ATOM 184 C CYS A 14 0.281 -1.582 1.717 1.00 0.00 C ATOM 185 O CYS A 14 0.241 -1.610 0.488 1.00 0.00 O ATOM 186 CB CYS A 14 1.933 -3.228 2.536 1.00 0.00 C ATOM 187 SG CYS A 14 2.435 -4.632 3.557 1.00 0.00 S ATOM 0 H CYS A 14 0.170 -4.508 1.218 1.00 0.00 H new ATOM 0 HA CYS A 14 0.094 -2.760 3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.256 -3.424 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.480 -2.350 2.880 1.00 0.00 H new ATOM 192 N CYS A 15 0.221 -0.447 2.416 1.00 0.00 N ATOM 193 CA CYS A 15 0.190 0.860 1.779 1.00 0.00 C ATOM 194 C CYS A 15 1.579 1.207 1.237 1.00 0.00 C ATOM 195 O CYS A 15 2.566 1.231 1.974 1.00 0.00 O ATOM 196 CB CYS A 15 -0.302 1.913 2.771 1.00 0.00 C ATOM 197 SG CYS A 15 -0.317 3.590 2.101 1.00 0.00 S ATOM 0 H CYS A 15 0.193 -0.413 3.435 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.505 0.840 0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.309 1.652 3.095 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.334 1.891 3.656 1.00 0.00 H new ATOM 202 N SER A 16 1.665 1.461 -0.066 1.00 0.00 N ATOM 203 CA SER A 16 2.893 1.798 -0.762 1.00 0.00 C ATOM 204 C SER A 16 3.522 3.079 -0.205 1.00 0.00 C ATOM 205 O SER A 16 3.008 3.697 0.730 1.00 0.00 O ATOM 206 CB SER A 16 2.601 1.964 -2.261 1.00 0.00 C ATOM 207 OG SER A 16 1.866 3.149 -2.471 1.00 0.00 O ATOM 0 H SER A 16 0.853 1.436 -0.682 1.00 0.00 H new ATOM 0 HA SER A 16 3.606 0.987 -0.611 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.535 1.999 -2.822 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.040 1.106 -2.630 1.00 0.00 H new ATOM 0 HG SER A 16 1.065 3.141 -1.907 1.00 0.00 H new ATOM 213 N GLN A 17 4.627 3.495 -0.816 1.00 0.00 N ATOM 214 CA GLN A 17 5.212 4.811 -0.627 1.00 0.00 C ATOM 215 C GLN A 17 4.489 5.857 -1.491 1.00 0.00 C ATOM 216 O GLN A 17 4.533 7.046 -1.194 1.00 0.00 O ATOM 217 CB GLN A 17 6.726 4.775 -0.771 1.00 0.00 C ATOM 218 CG GLN A 17 7.122 4.352 -2.166 1.00 0.00 C ATOM 219 CD GLN A 17 7.215 2.838 -2.322 1.00 0.00 C ATOM 220 OE1 GLN A 17 6.233 2.186 -2.671 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.365 2.255 -2.011 1.00 0.00 N ATOM 0 H GLN A 17 5.149 2.911 -1.470 1.00 0.00 H new ATOM 0 HA GLN A 17 5.052 5.137 0.401 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.140 5.760 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.149 4.083 -0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.395 4.742 -2.879 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.085 4.798 -2.416 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.163 2.822 -1.725 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.451 1.240 -2.058 1.00 0.00 H new ATOM 230 N PHE A 18 3.804 5.413 -2.551 1.00 0.00 N ATOM 231 CA PHE A 18 3.184 6.194 -3.575 1.00 0.00 C ATOM 232 C PHE A 18 1.703 6.458 -3.293 1.00 0.00 C ATOM 233 O PHE A 18 0.987 6.944 -4.163 1.00 0.00 O ATOM 234 CB PHE A 18 3.334 5.335 -4.808 1.00 0.00 C ATOM 235 CG PHE A 18 4.735 4.872 -5.164 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.763 5.813 -5.364 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.009 3.498 -5.308 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.066 5.380 -5.665 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.311 3.068 -5.615 1.00 0.00 C ATOM 240 CZ PHE A 18 7.343 4.007 -5.783 1.00 0.00 C ATOM 0 H PHE A 18 3.671 4.414 -2.708 1.00 0.00 H new ATOM 0 HA PHE A 18 3.639 7.181 -3.663 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.708 4.452 -4.683 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.936 5.890 -5.657 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.550 6.869 -5.286 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.217 2.774 -5.182 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.856 6.103 -5.806 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.519 2.014 -5.722 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.347 3.674 -6.002 1.00 0.00 H new ATOM 250 N GLY A 19 1.227 6.079 -2.107 1.00 0.00 N ATOM 251 CA GLY A 19 -0.144 6.223 -1.694 1.00 0.00 C ATOM 252 C GLY A 19 -1.109 5.241 -2.367 1.00 0.00 C ATOM 253 O GLY A 19 -2.316 5.362 -2.179 1.00 0.00 O ATOM 0 H GLY A 19 1.816 5.650 -1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.202 6.090 -0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.471 7.241 -1.908 1.00 0.00 H new ATOM 257 N TYR A 20 -0.602 4.247 -3.105 1.00 0.00 N ATOM 258 CA TYR A 20 -1.371 3.087 -3.559 1.00 0.00 C ATOM 259 C TYR A 20 -1.068 1.950 -2.594 1.00 0.00 C ATOM 260 O TYR A 20 -0.467 2.194 -1.557 1.00 0.00 O ATOM 261 CB TYR A 20 -0.979 2.715 -4.991 1.00 0.00 C ATOM 262 CG TYR A 20 -1.353 3.798 -5.981 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.486 4.886 -6.189 1.00 0.00 C ATOM 264 CD2 TYR A 20 -2.646 3.824 -6.533 1.00 0.00 C ATOM 265 CE1 TYR A 20 -0.932 6.020 -6.887 1.00 0.00 C ATOM 266 CE2 TYR A 20 -3.072 4.936 -7.277 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.235 6.056 -7.407 1.00 0.00 C ATOM 268 OH TYR A 20 -2.681 7.173 -8.048 1.00 0.00 O ATOM 0 H TYR A 20 0.372 4.228 -3.408 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.439 3.303 -3.568 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.095 2.536 -5.038 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.470 1.783 -5.271 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.525 4.849 -5.811 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.313 2.987 -6.384 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.272 6.864 -7.024 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.043 4.930 -7.749 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.603 7.032 -8.348 1.00 0.00 H new ATOM 278 N CYS A 21 -1.438 0.707 -2.894 1.00 0.00 N ATOM 279 CA CYS A 21 -1.310 -0.369 -1.917 1.00 0.00 C ATOM 280 C CYS A 21 -1.327 -1.733 -2.589 1.00 0.00 C ATOM 281 O CYS A 21 -1.792 -1.856 -3.722 1.00 0.00 O ATOM 282 CB CYS A 21 -2.427 -0.282 -0.872 1.00 0.00 C ATOM 283 SG CYS A 21 -4.019 -0.955 -1.391 1.00 0.00 S ATOM 0 H CYS A 21 -1.824 0.423 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.348 -0.250 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.104 -0.808 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.565 0.764 -0.597 1.00 0.00 H new ATOM 288 N GLY A 22 -0.797 -2.745 -1.898 1.00 0.00 N ATOM 289 CA GLY A 22 -0.631 -4.086 -2.392 1.00 0.00 C ATOM 290 C GLY A 22 0.213 -4.848 -1.376 1.00 0.00 C ATOM 291 O GLY A 22 0.997 -4.268 -0.627 1.00 0.00 O ATOM 0 H GLY A 22 -0.463 -2.633 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.599 -4.568 -2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.143 -4.078 -3.367 1.00 0.00 H new ATOM 295 N LYS A 23 0.030 -6.159 -1.318 1.00 0.00 N ATOM 296 CA LYS A 23 0.735 -7.028 -0.389 1.00 0.00 C ATOM 297 C LYS A 23 2.105 -7.361 -0.987 1.00 0.00 C ATOM 298 O LYS A 23 2.310 -8.466 -1.484 1.00 0.00 O ATOM 299 CB LYS A 23 -0.108 -8.291 -0.140 1.00 0.00 C ATOM 300 CG LYS A 23 0.471 -9.222 0.936 1.00 0.00 C ATOM 301 CD LYS A 23 -0.233 -10.590 0.931 1.00 0.00 C ATOM 302 CE LYS A 23 -1.765 -10.512 1.023 1.00 0.00 C ATOM 303 NZ LYS A 23 -2.217 -9.797 2.231 1.00 0.00 N ATOM 0 H LYS A 23 -0.622 -6.656 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 23 0.888 -6.539 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.114 -7.992 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.200 -8.845 -1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.539 -9.360 0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.363 -8.759 1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.038 -11.122 0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.140 -11.181 1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.155 -10.009 0.138 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.179 -11.520 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.253 -9.710 2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.926 -10.327 3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.791 -8.849 2.253 1.00 0.00 H new ATOM 317 N GLY A 24 3.052 -6.420 -0.939 1.00 0.00 N ATOM 318 CA GLY A 24 4.418 -6.711 -1.336 1.00 0.00 C ATOM 319 C GLY A 24 5.429 -5.730 -0.747 1.00 0.00 C ATOM 320 O GLY A 24 5.069 -4.629 -0.323 1.00 0.00 O ATOM 0 H GLY A 24 2.893 -5.461 -0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.675 -7.723 -1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.488 -6.688 -2.424 1.00 0.00 H new ATOM 324 N PRO A 25 6.708 -6.135 -0.737 1.00 0.00 N ATOM 325 CA PRO A 25 7.779 -5.470 -0.015 1.00 0.00 C ATOM 326 C PRO A 25 8.092 -4.099 -0.607 1.00 0.00 C ATOM 327 O PRO A 25 8.377 -3.169 0.141 1.00 0.00 O ATOM 328 CB PRO A 25 8.973 -6.426 -0.084 1.00 0.00 C ATOM 329 CG PRO A 25 8.732 -7.224 -1.365 1.00 0.00 C ATOM 330 CD PRO A 25 7.206 -7.294 -1.460 1.00 0.00 C ATOM 0 HA PRO A 25 7.503 -5.266 1.020 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.917 -5.883 -0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.015 -7.076 0.790 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.166 -6.729 -2.234 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.177 -8.218 -1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.878 -7.276 -2.499 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.829 -8.219 -1.023 1.00 0.00 H new ATOM 338 N LYS A 26 8.004 -3.968 -1.937 1.00 0.00 N ATOM 339 CA LYS A 26 8.160 -2.699 -2.642 1.00 0.00 C ATOM 340 C LYS A 26 7.355 -1.589 -1.963 1.00 0.00 C ATOM 341 O LYS A 26 7.827 -0.463 -1.840 1.00 0.00 O ATOM 342 CB LYS A 26 7.685 -2.852 -4.096 1.00 0.00 C ATOM 343 CG LYS A 26 8.623 -3.739 -4.925 1.00 0.00 C ATOM 344 CD LYS A 26 8.095 -3.832 -6.365 1.00 0.00 C ATOM 345 CE LYS A 26 8.941 -4.750 -7.260 1.00 0.00 C ATOM 346 NZ LYS A 26 10.303 -4.225 -7.494 1.00 0.00 N ATOM 0 H LYS A 26 7.820 -4.755 -2.559 1.00 0.00 H new ATOM 0 HA LYS A 26 9.215 -2.427 -2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.682 -3.279 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.616 -1.868 -4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.631 -3.325 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.686 -4.734 -4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.069 -4.199 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.069 -2.833 -6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.011 -5.735 -6.799 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.437 -4.881 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.829 -4.884 -8.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.242 -3.297 -7.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.797 -4.125 -6.585 1.00 0.00 H new ATOM 360 N TYR A 27 6.128 -1.920 -1.561 1.00 0.00 N ATOM 361 CA TYR A 27 5.147 -0.992 -1.031 1.00 0.00 C ATOM 362 C TYR A 27 5.208 -0.955 0.490 1.00 0.00 C ATOM 363 O TYR A 27 5.145 0.107 1.116 1.00 0.00 O ATOM 364 CB TYR A 27 3.771 -1.492 -1.476 1.00 0.00 C ATOM 365 CG TYR A 27 3.346 -1.174 -2.905 1.00 0.00 C ATOM 366 CD1 TYR A 27 4.203 -0.531 -3.824 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.097 -1.638 -3.342 1.00 0.00 C ATOM 368 CE1 TYR A 27 3.765 -0.274 -5.134 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.652 -1.374 -4.648 1.00 0.00 C ATOM 370 CZ TYR A 27 2.488 -0.686 -5.543 1.00 0.00 C ATOM 371 OH TYR A 27 2.066 -0.416 -6.809 1.00 0.00 O ATOM 0 H TYR A 27 5.784 -2.879 -1.600 1.00 0.00 H new ATOM 0 HA TYR A 27 5.343 0.016 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.747 -2.574 -1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.025 -1.075 -0.800 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.196 -0.236 -3.520 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.471 -2.204 -2.668 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.413 0.242 -5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.671 -1.699 -4.963 1.00 0.00 H new ATOM 0 HH TYR A 27 1.160 -0.769 -6.934 1.00 0.00 H new ATOM 381 N CYS A 28 5.292 -2.141 1.085 1.00 0.00 N ATOM 382 CA CYS A 28 5.344 -2.270 2.533 1.00 0.00 C ATOM 383 C CYS A 28 6.575 -1.557 3.082 1.00 0.00 C ATOM 384 O CYS A 28 6.435 -0.674 3.929 1.00 0.00 O ATOM 385 CB CYS A 28 5.281 -3.740 2.972 1.00 0.00 C ATOM 386 SG CYS A 28 4.221 -3.972 4.414 1.00 0.00 S ATOM 0 H CYS A 28 5.325 -3.028 0.582 1.00 0.00 H new ATOM 0 HA CYS A 28 4.463 -1.786 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.909 -4.349 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.286 -4.093 3.201 1.00 0.00 H new ATOM 391 N GLY A 29 7.742 -1.859 2.510 1.00 0.00 N ATOM 392 CA GLY A 29 8.995 -1.155 2.748 1.00 0.00 C ATOM 393 C GLY A 29 9.216 -0.850 4.226 1.00 0.00 C ATOM 394 O GLY A 29 9.070 -1.725 5.077 1.00 0.00 O ATOM 0 H GLY A 29 7.840 -2.627 1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.824 -1.757 2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.999 -0.223 2.183 1.00 0.00 H new ATOM 398 N ARG A 30 9.541 0.412 4.511 1.00 0.00 N ATOM 399 CA ARG A 30 9.576 0.967 5.859 1.00 0.00 C ATOM 400 C ARG A 30 10.448 0.120 6.794 1.00 0.00 C ATOM 401 O ARG A 30 10.070 -0.130 7.934 1.00 0.00 O ATOM 402 CB ARG A 30 8.143 1.139 6.373 1.00 0.00 C ATOM 403 CG ARG A 30 7.354 2.094 5.467 1.00 0.00 C ATOM 404 CD ARG A 30 5.911 2.140 5.962 1.00 0.00 C ATOM 405 NE ARG A 30 5.057 2.990 5.118 1.00 0.00 N ATOM 406 CZ ARG A 30 4.509 2.608 3.953 1.00 0.00 C ATOM 407 NH1 ARG A 30 4.819 1.415 3.444 1.00 0.00 N ATOM 408 NH2 ARG A 30 3.658 3.398 3.290 1.00 0.00 N ATOM 409 OXT ARG A 30 11.637 -0.302 6.285 1.00 0.00 O ATOM 0 H ARG A 30 9.793 1.090 3.792 1.00 0.00 H new ATOM 0 HA ARG A 30 10.044 1.951 5.834 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.645 0.170 6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.161 1.527 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.795 3.090 5.490 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.390 1.753 4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.505 1.129 5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.892 2.513 6.986 1.00 0.00 H new ATOM 0 HE ARG A 30 4.867 3.939 5.441 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.467 0.802 3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.408 1.115 2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.412 4.313 3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.255 3.086 2.407 1.00 0.00 H new TER 424 ARG A 30