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 -5:sc= 0.344 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -162:sc= 1.45 (180deg=0.762) USER MOD Single : A 16 SER OG : rot 81:sc= 0.206 USER MOD Single : A 17 GLN : amide:sc= 1 K(o=1,f=-0.16) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 2.37 (180deg=2.04) 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 -5.673 0.800 -3.448 1.00 0.00 N ATOM 2 CA VAL A 1 -5.252 1.059 -4.840 1.00 0.00 C ATOM 3 C VAL A 1 -5.857 2.396 -5.264 1.00 0.00 C ATOM 4 O VAL A 1 -6.907 2.750 -4.737 1.00 0.00 O ATOM 5 CB VAL A 1 -5.632 -0.078 -5.791 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.963 0.084 -7.163 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.273 -1.460 -5.225 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.054 0.079 -3.026 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.607 1.679 -2.896 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.656 0.460 -3.440 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.164 1.109 -4.891 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.714 -0.018 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.257 -0.742 -7.811 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.277 1.026 -7.612 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.880 0.083 -7.042 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.563 -2.232 -5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.199 -1.513 -5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.802 -1.617 -4.285 1.00 0.00 H new ATOM 19 N GLY A 2 -5.152 3.200 -6.062 1.00 0.00 N ATOM 20 CA GLY A 2 -5.511 4.592 -6.335 1.00 0.00 C ATOM 21 C GLY A 2 -4.915 5.469 -5.232 1.00 0.00 C ATOM 22 O GLY A 2 -4.348 6.527 -5.483 1.00 0.00 O ATOM 0 H GLY A 2 -4.305 2.898 -6.543 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.131 4.898 -7.310 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.595 4.705 -6.366 1.00 0.00 H new ATOM 26 N GLU A 3 -5.021 4.960 -4.008 1.00 0.00 N ATOM 27 CA GLU A 3 -4.404 5.383 -2.774 1.00 0.00 C ATOM 28 C GLU A 3 -4.681 4.232 -1.795 1.00 0.00 C ATOM 29 O GLU A 3 -5.386 3.279 -2.156 1.00 0.00 O ATOM 30 CB GLU A 3 -4.976 6.721 -2.298 1.00 0.00 C ATOM 31 CG GLU A 3 -6.510 6.759 -2.265 1.00 0.00 C ATOM 32 CD GLU A 3 -7.020 8.085 -1.712 1.00 0.00 C ATOM 33 OE1 GLU A 3 -7.021 8.291 -0.497 1.00 0.00 O ATOM 34 OE2 GLU A 3 -7.451 8.986 -2.636 1.00 0.00 O ATOM 0 H GLU A 3 -5.614 4.145 -3.849 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.334 5.567 -2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.594 6.935 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.616 7.514 -2.953 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.901 6.608 -3.271 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.883 5.939 -1.651 1.00 0.00 H new ATOM 42 N CYS A 4 -4.101 4.263 -0.597 1.00 0.00 N ATOM 43 CA CYS A 4 -4.593 3.400 0.483 1.00 0.00 C ATOM 44 C CYS A 4 -5.921 3.965 0.960 1.00 0.00 C ATOM 45 O CYS A 4 -6.310 5.096 0.672 1.00 0.00 O ATOM 46 CB CYS A 4 -3.671 3.274 1.709 1.00 0.00 C ATOM 47 SG CYS A 4 -3.051 1.619 2.094 1.00 0.00 S ATOM 0 H CYS A 4 -3.310 4.858 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.662 2.399 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.815 3.932 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.211 3.646 2.580 1.00 0.00 H new ATOM 52 N VAL A 5 -6.571 3.171 1.788 1.00 0.00 N ATOM 53 CA VAL A 5 -7.827 3.515 2.420 1.00 0.00 C ATOM 54 C VAL A 5 -7.475 4.176 3.745 1.00 0.00 C ATOM 55 O VAL A 5 -7.442 3.545 4.798 1.00 0.00 O ATOM 56 CB VAL A 5 -8.720 2.277 2.545 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.076 2.679 3.136 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.925 1.651 1.159 1.00 0.00 C ATOM 0 H VAL A 5 -6.230 2.245 2.046 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.418 4.215 1.830 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.243 1.550 3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.710 1.797 3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.927 3.119 4.122 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.556 3.407 2.482 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.561 0.770 1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.401 2.376 0.499 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.960 1.361 0.744 1.00 0.00 H new ATOM 68 N ARG A 6 -7.144 5.463 3.648 1.00 0.00 N ATOM 69 CA ARG A 6 -6.708 6.285 4.775 1.00 0.00 C ATOM 70 C ARG A 6 -5.547 5.609 5.521 1.00 0.00 C ATOM 71 O ARG A 6 -5.571 5.454 6.739 1.00 0.00 O ATOM 72 CB ARG A 6 -7.889 6.610 5.702 1.00 0.00 C ATOM 73 CG ARG A 6 -9.035 7.375 5.020 1.00 0.00 C ATOM 74 CD ARG A 6 -8.682 8.825 4.646 1.00 0.00 C ATOM 75 NE ARG A 6 -8.002 8.921 3.343 1.00 0.00 N ATOM 76 CZ ARG A 6 -7.383 10.016 2.868 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.344 11.131 3.607 1.00 0.00 N ATOM 78 NH2 ARG A 6 -6.809 9.996 1.661 1.00 0.00 N ATOM 0 H ARG A 6 -7.172 5.973 2.765 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.334 7.235 4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.282 5.679 6.111 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.524 7.199 6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.330 6.839 4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.900 7.382 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.593 9.423 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.042 9.251 5.419 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.001 8.089 2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.783 11.148 4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.875 11.963 3.250 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.839 9.147 1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.341 10.829 1.305 1.00 0.00 H new ATOM 92 N GLY A 7 -4.520 5.211 4.766 1.00 0.00 N ATOM 93 CA GLY A 7 -3.302 4.630 5.306 1.00 0.00 C ATOM 94 C GLY A 7 -3.505 3.230 5.891 1.00 0.00 C ATOM 95 O GLY A 7 -2.747 2.820 6.767 1.00 0.00 O ATOM 0 H GLY A 7 -4.517 5.287 3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.551 4.581 4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.908 5.286 6.082 1.00 0.00 H new ATOM 99 N ARG A 8 -4.498 2.482 5.395 1.00 0.00 N ATOM 100 CA ARG A 8 -4.809 1.103 5.688 1.00 0.00 C ATOM 101 C ARG A 8 -5.335 0.522 4.381 1.00 0.00 C ATOM 102 O ARG A 8 -5.863 1.268 3.563 1.00 0.00 O ATOM 103 CB ARG A 8 -5.897 0.999 6.756 1.00 0.00 C ATOM 104 CG ARG A 8 -5.382 1.751 7.971 1.00 0.00 C ATOM 105 CD ARG A 8 -6.225 1.494 9.223 1.00 0.00 C ATOM 106 NE ARG A 8 -5.839 2.389 10.327 1.00 0.00 N ATOM 107 CZ ARG A 8 -4.717 2.289 11.060 1.00 0.00 C ATOM 108 NH1 ARG A 8 -3.846 1.304 10.814 1.00 0.00 N ATOM 109 NH2 ARG A 8 -4.472 3.174 12.033 1.00 0.00 N ATOM 0 H ARG A 8 -5.155 2.874 4.720 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.932 0.576 6.065 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.832 1.431 6.400 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.100 -0.043 7.002 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.351 1.457 8.165 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.374 2.820 7.756 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.280 1.638 8.989 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.107 0.457 9.536 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.478 3.150 10.555 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.034 0.631 10.071 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.994 1.226 11.369 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.137 3.925 12.219 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.620 3.098 12.589 1.00 0.00 H new ATOM 123 N CYS A 9 -5.189 -0.777 4.163 1.00 0.00 N ATOM 124 CA CYS A 9 -5.874 -1.499 3.096 1.00 0.00 C ATOM 125 C CYS A 9 -6.386 -2.837 3.628 1.00 0.00 C ATOM 126 O CYS A 9 -5.961 -3.265 4.702 1.00 0.00 O ATOM 127 CB CYS A 9 -4.970 -1.691 1.880 1.00 0.00 C ATOM 128 SG CYS A 9 -5.487 -0.726 0.436 1.00 0.00 S ATOM 0 H CYS A 9 -4.583 -1.370 4.730 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.726 -0.905 2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.951 -1.412 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.952 -2.748 1.614 1.00 0.00 H new ATOM 133 N PRO A 10 -7.290 -3.507 2.896 1.00 0.00 N ATOM 134 CA PRO A 10 -7.855 -4.772 3.316 1.00 0.00 C ATOM 135 C PRO A 10 -6.855 -5.893 3.052 1.00 0.00 C ATOM 136 O PRO A 10 -5.816 -5.704 2.420 1.00 0.00 O ATOM 137 CB PRO A 10 -9.141 -4.924 2.504 1.00 0.00 C ATOM 138 CG PRO A 10 -8.817 -4.206 1.195 1.00 0.00 C ATOM 139 CD PRO A 10 -7.790 -3.137 1.581 1.00 0.00 C ATOM 0 HA PRO A 10 -8.074 -4.814 4.383 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.390 -5.972 2.337 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.993 -4.471 3.011 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.411 -4.896 0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.709 -3.758 0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.979 -3.097 0.854 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.248 -2.148 1.603 1.00 0.00 H new ATOM 147 N SER A 11 -7.169 -7.082 3.561 1.00 0.00 N ATOM 148 CA SER A 11 -6.332 -8.276 3.534 1.00 0.00 C ATOM 149 C SER A 11 -4.862 -8.032 3.867 1.00 0.00 C ATOM 150 O SER A 11 -3.941 -8.682 3.367 1.00 0.00 O ATOM 151 CB SER A 11 -6.555 -9.011 2.212 1.00 0.00 C ATOM 152 OG SER A 11 -6.084 -8.236 1.122 1.00 0.00 O ATOM 0 H SER A 11 -8.061 -7.246 4.028 1.00 0.00 H new ATOM 0 HA SER A 11 -6.648 -8.924 4.351 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.039 -9.971 2.232 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.616 -9.223 2.082 1.00 0.00 H new ATOM 0 HG SER A 11 -5.790 -7.359 1.447 1.00 0.00 H new ATOM 158 N GLY A 12 -4.681 -7.091 4.782 1.00 0.00 N ATOM 159 CA GLY A 12 -3.410 -6.527 5.190 1.00 0.00 C ATOM 160 C GLY A 12 -2.505 -6.259 3.990 1.00 0.00 C ATOM 161 O GLY A 12 -1.348 -6.689 3.995 1.00 0.00 O ATOM 0 H GLY A 12 -5.466 -6.679 5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.581 -5.597 5.733 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.911 -7.210 5.877 1.00 0.00 H new ATOM 165 N MET A 13 -3.030 -5.617 2.942 1.00 0.00 N ATOM 166 CA MET A 13 -2.171 -5.111 1.876 1.00 0.00 C ATOM 167 C MET A 13 -1.426 -3.885 2.398 1.00 0.00 C ATOM 168 O MET A 13 -1.979 -3.100 3.168 1.00 0.00 O ATOM 169 CB MET A 13 -2.924 -4.818 0.573 1.00 0.00 C ATOM 170 CG MET A 13 -3.690 -6.029 0.024 1.00 0.00 C ATOM 171 SD MET A 13 -3.492 -6.298 -1.756 1.00 0.00 S ATOM 172 CE MET A 13 -4.300 -7.906 -1.908 1.00 0.00 C ATOM 0 H MET A 13 -4.026 -5.439 2.813 1.00 0.00 H new ATOM 0 HA MET A 13 -1.458 -5.891 1.608 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.625 -4.001 0.744 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.213 -4.476 -0.179 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.359 -6.923 0.553 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.750 -5.903 0.244 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.271 -8.231 -2.948 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.780 -8.635 -1.286 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.337 -7.825 -1.582 1.00 0.00 H new ATOM 182 N CYS A 14 -0.161 -3.733 2.004 1.00 0.00 N ATOM 183 CA CYS A 14 0.691 -2.686 2.539 1.00 0.00 C ATOM 184 C CYS A 14 0.408 -1.412 1.769 1.00 0.00 C ATOM 185 O CYS A 14 0.277 -1.462 0.547 1.00 0.00 O ATOM 186 CB CYS A 14 2.165 -3.030 2.332 1.00 0.00 C ATOM 187 SG CYS A 14 2.856 -4.325 3.380 1.00 0.00 S ATOM 0 H CYS A 14 0.293 -4.329 1.312 1.00 0.00 H new ATOM 0 HA CYS A 14 0.490 -2.575 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.301 -3.327 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.750 -2.123 2.484 1.00 0.00 H new ATOM 192 N CYS A 15 0.354 -0.274 2.463 1.00 0.00 N ATOM 193 CA CYS A 15 0.315 1.012 1.790 1.00 0.00 C ATOM 194 C CYS A 15 1.653 1.259 1.105 1.00 0.00 C ATOM 195 O CYS A 15 2.718 1.125 1.715 1.00 0.00 O ATOM 196 CB CYS A 15 -0.092 2.159 2.718 1.00 0.00 C ATOM 197 SG CYS A 15 -1.642 1.892 3.604 1.00 0.00 S ATOM 0 H CYS A 15 0.337 -0.223 3.482 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.467 0.980 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.704 2.321 3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.177 3.073 2.130 1.00 0.00 H new ATOM 202 N SER A 16 1.599 1.584 -0.185 1.00 0.00 N ATOM 203 CA SER A 16 2.780 1.638 -1.020 1.00 0.00 C ATOM 204 C SER A 16 3.745 2.705 -0.511 1.00 0.00 C ATOM 205 O SER A 16 3.376 3.549 0.311 1.00 0.00 O ATOM 206 CB SER A 16 2.413 1.995 -2.463 1.00 0.00 C ATOM 207 OG SER A 16 3.480 1.678 -3.334 1.00 0.00 O ATOM 0 H SER A 16 0.734 1.816 -0.673 1.00 0.00 H new ATOM 0 HA SER A 16 3.246 0.653 -0.985 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.517 1.452 -2.762 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.180 3.058 -2.534 1.00 0.00 H new ATOM 0 HG SER A 16 3.459 0.721 -3.543 1.00 0.00 H new ATOM 213 N GLN A 17 4.952 2.732 -1.070 1.00 0.00 N ATOM 214 CA GLN A 17 5.849 3.860 -0.875 1.00 0.00 C ATOM 215 C GLN A 17 5.210 5.134 -1.457 1.00 0.00 C ATOM 216 O GLN A 17 5.415 6.228 -0.944 1.00 0.00 O ATOM 217 CB GLN A 17 7.257 3.540 -1.381 1.00 0.00 C ATOM 218 CG GLN A 17 7.257 3.457 -2.895 1.00 0.00 C ATOM 219 CD GLN A 17 8.607 3.015 -3.447 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.403 3.833 -3.895 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.890 1.717 -3.417 1.00 0.00 N ATOM 0 H GLN A 17 5.327 1.988 -1.658 1.00 0.00 H new ATOM 0 HA GLN A 17 5.990 4.058 0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.955 4.309 -1.051 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.599 2.596 -0.957 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.487 2.757 -3.219 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.998 4.431 -3.311 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.211 1.056 -3.039 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.786 1.382 -3.772 1.00 0.00 H new ATOM 230 N PHE A 18 4.366 4.971 -2.485 1.00 0.00 N ATOM 231 CA PHE A 18 3.680 5.980 -3.230 1.00 0.00 C ATOM 232 C PHE A 18 2.276 6.257 -2.680 1.00 0.00 C ATOM 233 O PHE A 18 1.481 6.933 -3.325 1.00 0.00 O ATOM 234 CB PHE A 18 3.587 5.391 -4.618 1.00 0.00 C ATOM 235 CG PHE A 18 4.874 4.883 -5.245 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.952 5.764 -5.454 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.992 3.533 -5.629 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.153 5.288 -6.008 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.194 3.059 -6.182 1.00 0.00 C ATOM 240 CZ PHE A 18 7.276 3.936 -6.369 1.00 0.00 C ATOM 0 H PHE A 18 4.141 4.038 -2.830 1.00 0.00 H new ATOM 0 HA PHE A 18 4.200 6.937 -3.189 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.877 4.564 -4.587 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.166 6.149 -5.279 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.856 6.806 -5.188 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.157 2.861 -5.498 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.983 5.963 -6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.286 2.020 -6.463 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.201 3.571 -6.790 1.00 0.00 H new ATOM 250 N GLY A 19 1.943 5.679 -1.522 1.00 0.00 N ATOM 251 CA GLY A 19 0.690 5.905 -0.832 1.00 0.00 C ATOM 252 C GLY A 19 -0.531 5.250 -1.492 1.00 0.00 C ATOM 253 O GLY A 19 -1.668 5.539 -1.122 1.00 0.00 O ATOM 0 H GLY A 19 2.558 5.027 -1.035 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.780 5.531 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.517 6.979 -0.763 1.00 0.00 H new ATOM 257 N TYR A 20 -0.282 4.293 -2.394 1.00 0.00 N ATOM 258 CA TYR A 20 -1.271 3.385 -2.967 1.00 0.00 C ATOM 259 C TYR A 20 -1.306 2.187 -2.026 1.00 0.00 C ATOM 260 O TYR A 20 -0.995 2.344 -0.849 1.00 0.00 O ATOM 261 CB TYR A 20 -0.871 3.022 -4.413 1.00 0.00 C ATOM 262 CG TYR A 20 -1.219 4.054 -5.475 1.00 0.00 C ATOM 263 CD1 TYR A 20 -1.006 5.431 -5.264 1.00 0.00 C ATOM 264 CD2 TYR A 20 -1.791 3.625 -6.690 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.424 6.369 -6.221 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.231 4.565 -7.636 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.074 5.938 -7.388 1.00 0.00 C ATOM 268 OH TYR A 20 -2.553 6.842 -8.286 1.00 0.00 O ATOM 0 H TYR A 20 0.657 4.127 -2.757 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.267 3.820 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.205 2.849 -4.440 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.352 2.080 -4.677 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.518 5.767 -4.361 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.891 2.569 -6.894 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.246 7.422 -6.059 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.690 4.232 -8.555 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.972 6.369 -9.035 1.00 0.00 H new ATOM 278 N CYS A 21 -1.665 0.994 -2.495 1.00 0.00 N ATOM 279 CA CYS A 21 -1.592 -0.190 -1.651 1.00 0.00 C ATOM 280 C CYS A 21 -1.490 -1.474 -2.456 1.00 0.00 C ATOM 281 O CYS A 21 -1.981 -1.526 -3.582 1.00 0.00 O ATOM 282 CB CYS A 21 -2.751 -0.239 -0.657 1.00 0.00 C ATOM 283 SG CYS A 21 -4.163 -1.278 -1.069 1.00 0.00 S ATOM 0 H CYS A 21 -2.004 0.825 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.668 -0.110 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.356 -0.574 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.114 0.779 -0.514 1.00 0.00 H new ATOM 288 N GLY A 22 -0.822 -2.479 -1.885 1.00 0.00 N ATOM 289 CA GLY A 22 -0.521 -3.740 -2.518 1.00 0.00 C ATOM 290 C GLY A 22 0.356 -4.556 -1.572 1.00 0.00 C ATOM 291 O GLY A 22 1.238 -4.021 -0.905 1.00 0.00 O ATOM 0 H GLY A 22 -0.467 -2.422 -0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.440 -4.280 -2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.007 -3.576 -3.465 1.00 0.00 H new ATOM 295 N LYS A 23 0.082 -5.851 -1.459 1.00 0.00 N ATOM 296 CA LYS A 23 0.727 -6.713 -0.481 1.00 0.00 C ATOM 297 C LYS A 23 2.075 -7.212 -1.016 1.00 0.00 C ATOM 298 O LYS A 23 2.202 -8.386 -1.357 1.00 0.00 O ATOM 299 CB LYS A 23 -0.234 -7.865 -0.145 1.00 0.00 C ATOM 300 CG LYS A 23 0.129 -8.553 1.175 1.00 0.00 C ATOM 301 CD LYS A 23 -0.844 -9.712 1.430 1.00 0.00 C ATOM 302 CE LYS A 23 -0.698 -10.277 2.849 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.314 -9.394 3.860 1.00 0.00 N ATOM 0 H LYS A 23 -0.598 -6.333 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 23 0.943 -6.163 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.252 -7.481 -0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.217 -8.598 -0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.153 -8.925 1.134 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.082 -7.837 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.867 -9.367 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.664 -10.504 0.703 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.162 -11.262 2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.359 -10.411 3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.064 -9.729 4.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.965 -8.423 3.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.348 -9.407 3.749 1.00 0.00 H new ATOM 317 N GLY A 24 3.093 -6.345 -1.084 1.00 0.00 N ATOM 318 CA GLY A 24 4.411 -6.779 -1.528 1.00 0.00 C ATOM 319 C GLY A 24 5.546 -5.813 -1.172 1.00 0.00 C ATOM 320 O GLY A 24 5.288 -4.647 -0.873 1.00 0.00 O ATOM 0 H GLY A 24 3.026 -5.357 -0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.627 -7.753 -1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.391 -6.915 -2.609 1.00 0.00 H new ATOM 324 N PRO A 25 6.809 -6.283 -1.219 1.00 0.00 N ATOM 325 CA PRO A 25 7.994 -5.543 -0.796 1.00 0.00 C ATOM 326 C PRO A 25 8.052 -4.103 -1.304 1.00 0.00 C ATOM 327 O PRO A 25 8.274 -3.187 -0.519 1.00 0.00 O ATOM 328 CB PRO A 25 9.192 -6.360 -1.287 1.00 0.00 C ATOM 329 CG PRO A 25 8.661 -7.789 -1.239 1.00 0.00 C ATOM 330 CD PRO A 25 7.196 -7.624 -1.646 1.00 0.00 C ATOM 0 HA PRO A 25 7.984 -5.430 0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.493 -6.073 -2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.063 -6.229 -0.645 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.199 -8.443 -1.925 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.757 -8.222 -0.243 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.075 -7.741 -2.723 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.571 -8.380 -1.171 1.00 0.00 H new ATOM 338 N LYS A 26 7.840 -3.907 -2.611 1.00 0.00 N ATOM 339 CA LYS A 26 7.873 -2.595 -3.253 1.00 0.00 C ATOM 340 C LYS A 26 6.951 -1.584 -2.562 1.00 0.00 C ATOM 341 O LYS A 26 7.205 -0.381 -2.605 1.00 0.00 O ATOM 342 CB LYS A 26 7.490 -2.739 -4.736 1.00 0.00 C ATOM 343 CG LYS A 26 8.614 -3.424 -5.529 1.00 0.00 C ATOM 344 CD LYS A 26 8.387 -3.384 -7.048 1.00 0.00 C ATOM 345 CE LYS A 26 7.167 -4.210 -7.487 1.00 0.00 C ATOM 346 NZ LYS A 26 7.046 -4.285 -8.959 1.00 0.00 N ATOM 0 H LYS A 26 7.638 -4.669 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 26 8.889 -2.209 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.572 -3.320 -4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.287 -1.756 -5.160 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.563 -2.940 -5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.698 -4.462 -5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.253 -2.349 -7.364 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.276 -3.760 -7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.246 -5.217 -7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.262 -3.768 -7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.210 -4.851 -9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.944 -3.326 -9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.898 -4.731 -9.355 1.00 0.00 H new ATOM 360 N TYR A 27 5.862 -2.066 -1.965 1.00 0.00 N ATOM 361 CA TYR A 27 4.861 -1.242 -1.329 1.00 0.00 C ATOM 362 C TYR A 27 5.153 -1.134 0.165 1.00 0.00 C ATOM 363 O TYR A 27 5.120 -0.052 0.753 1.00 0.00 O ATOM 364 CB TYR A 27 3.507 -1.917 -1.523 1.00 0.00 C ATOM 365 CG TYR A 27 2.911 -1.785 -2.910 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.539 -2.377 -4.022 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.729 -1.056 -3.091 1.00 0.00 C ATOM 368 CE1 TYR A 27 3.067 -2.117 -5.320 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.253 -0.793 -4.386 1.00 0.00 C ATOM 370 CZ TYR A 27 1.935 -1.304 -5.501 1.00 0.00 C ATOM 371 OH TYR A 27 1.485 -1.012 -6.753 1.00 0.00 O ATOM 0 H TYR A 27 5.656 -3.064 -1.914 1.00 0.00 H new ATOM 0 HA TYR A 27 4.864 -0.243 -1.765 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.611 -2.977 -1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.804 -1.499 -0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.385 -3.032 -3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.182 -0.695 -2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.572 -2.540 -6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.362 -0.198 -4.524 1.00 0.00 H new ATOM 0 HH TYR A 27 0.692 -0.439 -6.690 1.00 0.00 H new ATOM 381 N CYS A 28 5.402 -2.294 0.769 1.00 0.00 N ATOM 382 CA CYS A 28 5.665 -2.437 2.193 1.00 0.00 C ATOM 383 C CYS A 28 6.906 -1.640 2.572 1.00 0.00 C ATOM 384 O CYS A 28 6.802 -0.700 3.361 1.00 0.00 O ATOM 385 CB CYS A 28 5.829 -3.915 2.582 1.00 0.00 C ATOM 386 SG CYS A 28 4.445 -5.035 2.240 1.00 0.00 S ATOM 0 H CYS A 28 5.426 -3.181 0.266 1.00 0.00 H new ATOM 0 HA CYS A 28 4.810 -2.045 2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.708 -4.302 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.040 -3.959 3.650 1.00 0.00 H new ATOM 391 N GLY A 29 8.047 -1.980 1.970 1.00 0.00 N ATOM 392 CA GLY A 29 9.344 -1.372 2.229 1.00 0.00 C ATOM 393 C GLY A 29 9.559 -1.133 3.722 1.00 0.00 C ATOM 394 O GLY A 29 9.288 -2.008 4.542 1.00 0.00 O ATOM 0 H GLY A 29 8.090 -2.714 1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.134 -2.018 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.417 -0.426 1.693 1.00 0.00 H new ATOM 398 N ARG A 30 10.008 0.078 4.058 1.00 0.00 N ATOM 399 CA ARG A 30 10.033 0.584 5.423 1.00 0.00 C ATOM 400 C ARG A 30 10.818 -0.361 6.340 1.00 0.00 C ATOM 401 O ARG A 30 11.986 -0.623 6.068 1.00 0.00 O ATOM 402 CB ARG A 30 8.596 0.847 5.894 1.00 0.00 C ATOM 403 CG ARG A 30 7.897 1.868 4.983 1.00 0.00 C ATOM 404 CD ARG A 30 6.450 2.016 5.446 1.00 0.00 C ATOM 405 NE ARG A 30 5.682 2.949 4.604 1.00 0.00 N ATOM 406 CZ ARG A 30 4.999 2.612 3.495 1.00 0.00 C ATOM 407 NH1 ARG A 30 5.114 1.378 3.004 1.00 0.00 N ATOM 408 NH2 ARG A 30 4.209 3.495 2.873 1.00 0.00 N ATOM 409 OXT ARG A 30 10.165 -0.861 7.423 1.00 0.00 O ATOM 0 H ARG A 30 10.370 0.743 3.374 1.00 0.00 H new ATOM 0 HA ARG A 30 10.563 1.536 5.462 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.034 -0.087 5.898 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.607 1.217 6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.409 2.829 5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.931 1.536 3.945 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.966 1.039 5.435 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.436 2.367 6.478 1.00 0.00 H new ATOM 0 HE ARG A 30 5.667 3.930 4.884 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.716 0.698 3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.600 1.114 2.164 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.117 4.443 3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.699 3.220 2.033 1.00 0.00 H new TER 424 ARG A 30