USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -141:sc= 0.0429 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 77:sc= 0.271 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= 0.344 K(o=0.34,f=-1.5) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.329 -3.309 6.348 1.00 0.00 N ATOM 2 CA MET A 1 -20.550 -3.352 4.869 1.00 0.00 C ATOM 3 C MET A 1 -20.187 -1.990 4.261 1.00 0.00 C ATOM 4 O MET A 1 -21.042 -1.167 3.982 1.00 0.00 O ATOM 5 CB MET A 1 -22.039 -3.680 4.682 1.00 0.00 C ATOM 6 CG MET A 1 -22.287 -4.171 3.253 1.00 0.00 C ATOM 7 SD MET A 1 -24.065 -4.381 2.990 1.00 0.00 S ATOM 8 CE MET A 1 -24.025 -4.468 1.183 1.00 0.00 C ATOM 0 H1 MET A 1 -19.927 -4.214 6.665 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.670 -2.538 6.578 1.00 0.00 H new ATOM 0 H3 MET A 1 -21.236 -3.145 6.830 1.00 0.00 H new ATOM 0 HA MET A 1 -19.930 -4.097 4.370 1.00 0.00 H new ATOM 0 HB2 MET A 1 -22.345 -4.444 5.397 1.00 0.00 H new ATOM 0 HB3 MET A 1 -22.644 -2.795 4.882 1.00 0.00 H new ATOM 0 HG2 MET A 1 -21.884 -3.456 2.536 1.00 0.00 H new ATOM 0 HG3 MET A 1 -21.769 -5.116 3.086 1.00 0.00 H new ATOM 0 HE1 MET A 1 -25.038 -4.599 0.803 1.00 0.00 H new ATOM 0 HE2 MET A 1 -23.604 -3.545 0.784 1.00 0.00 H new ATOM 0 HE3 MET A 1 -23.409 -5.312 0.873 1.00 0.00 H new ATOM 20 N ASP A 2 -18.912 -1.754 4.064 1.00 0.00 N ATOM 21 CA ASP A 2 -18.442 -0.457 3.484 1.00 0.00 C ATOM 22 C ASP A 2 -17.086 -0.656 2.790 1.00 0.00 C ATOM 23 O ASP A 2 -16.244 -1.399 3.265 1.00 0.00 O ATOM 24 CB ASP A 2 -18.335 0.517 4.676 1.00 0.00 C ATOM 25 CG ASP A 2 -17.565 -0.110 5.850 1.00 0.00 C ATOM 26 OD1 ASP A 2 -18.191 -0.793 6.650 1.00 0.00 O ATOM 27 OD2 ASP A 2 -16.366 0.102 5.931 1.00 0.00 O ATOM 0 H ASP A 2 -18.167 -2.415 4.284 1.00 0.00 H new ATOM 0 HA ASP A 2 -19.123 -0.067 2.728 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.833 1.430 4.357 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -19.334 0.801 5.006 1.00 0.00 H new ATOM 32 N ARG A 3 -16.873 -0.006 1.672 1.00 0.00 N ATOM 33 CA ARG A 3 -15.577 -0.156 0.939 1.00 0.00 C ATOM 34 C ARG A 3 -14.829 1.184 0.856 1.00 0.00 C ATOM 35 O ARG A 3 -15.327 2.208 1.291 1.00 0.00 O ATOM 36 CB ARG A 3 -15.952 -0.696 -0.452 1.00 0.00 C ATOM 37 CG ARG A 3 -16.799 0.320 -1.235 1.00 0.00 C ATOM 38 CD ARG A 3 -16.503 0.197 -2.735 1.00 0.00 C ATOM 39 NE ARG A 3 -15.088 0.645 -2.907 1.00 0.00 N ATOM 40 CZ ARG A 3 -14.427 0.336 -3.992 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.966 -0.879 -4.151 1.00 0.00 N ATOM 42 NH2 ARG A 3 -14.225 1.248 -4.908 1.00 0.00 N ATOM 0 H ARG A 3 -17.544 0.625 1.234 1.00 0.00 H new ATOM 0 HA ARG A 3 -14.896 -0.835 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.045 -0.925 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -16.506 -1.629 -0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.858 0.144 -1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.578 1.331 -0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -16.633 -0.830 -3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -17.183 0.816 -3.320 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.636 1.194 -2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.123 -1.582 -3.429 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.450 -1.122 -4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.582 2.194 -4.774 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.710 1.013 -5.757 1.00 0.00 H new ATOM 56 N GLU A 4 -13.633 1.163 0.302 1.00 0.00 N ATOM 57 CA GLU A 4 -12.784 2.399 0.160 1.00 0.00 C ATOM 58 C GLU A 4 -12.450 3.032 1.528 1.00 0.00 C ATOM 59 O GLU A 4 -12.089 4.194 1.603 1.00 0.00 O ATOM 60 CB GLU A 4 -13.583 3.366 -0.726 1.00 0.00 C ATOM 61 CG GLU A 4 -12.969 3.401 -2.129 1.00 0.00 C ATOM 62 CD GLU A 4 -13.811 4.299 -3.037 1.00 0.00 C ATOM 63 OE1 GLU A 4 -13.543 5.489 -3.072 1.00 0.00 O ATOM 64 OE2 GLU A 4 -14.707 3.781 -3.685 1.00 0.00 O ATOM 0 H GLU A 4 -13.199 0.317 -0.067 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.821 2.156 -0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.624 3.049 -0.781 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.577 4.365 -0.290 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.946 3.774 -2.080 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.921 2.393 -2.541 1.00 0.00 H new ATOM 71 N MET A 5 -12.556 2.280 2.601 1.00 0.00 N ATOM 72 CA MET A 5 -12.243 2.812 3.963 1.00 0.00 C ATOM 73 C MET A 5 -11.480 1.732 4.737 1.00 0.00 C ATOM 74 O MET A 5 -10.321 1.906 5.069 1.00 0.00 O ATOM 75 CB MET A 5 -13.602 3.118 4.610 1.00 0.00 C ATOM 76 CG MET A 5 -14.075 4.511 4.190 1.00 0.00 C ATOM 77 SD MET A 5 -15.672 4.869 4.964 1.00 0.00 S ATOM 78 CE MET A 5 -15.678 6.654 4.666 1.00 0.00 C ATOM 0 H MET A 5 -12.852 1.304 2.587 1.00 0.00 H new ATOM 0 HA MET A 5 -11.623 3.708 3.947 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.335 2.369 4.309 1.00 0.00 H new ATOM 0 HB3 MET A 5 -13.518 3.064 5.695 1.00 0.00 H new ATOM 0 HG2 MET A 5 -13.340 5.260 4.485 1.00 0.00 H new ATOM 0 HG3 MET A 5 -14.165 4.564 3.105 1.00 0.00 H new ATOM 0 HE1 MET A 5 -16.593 7.087 5.071 1.00 0.00 H new ATOM 0 HE2 MET A 5 -14.815 7.107 5.154 1.00 0.00 H new ATOM 0 HE3 MET A 5 -15.630 6.844 3.594 1.00 0.00 H new ATOM 88 N ALA A 6 -12.125 0.615 5.004 1.00 0.00 N ATOM 89 CA ALA A 6 -11.464 -0.508 5.740 1.00 0.00 C ATOM 90 C ALA A 6 -10.327 -1.081 4.881 1.00 0.00 C ATOM 91 O ALA A 6 -9.244 -1.335 5.374 1.00 0.00 O ATOM 92 CB ALA A 6 -12.564 -1.552 5.964 1.00 0.00 C ATOM 0 H ALA A 6 -13.093 0.436 4.738 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.026 -0.190 6.686 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.151 -2.407 6.500 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -13.370 -1.111 6.550 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.954 -1.882 5.001 1.00 0.00 H new ATOM 98 N ALA A 7 -10.569 -1.271 3.601 1.00 0.00 N ATOM 99 CA ALA A 7 -9.513 -1.814 2.685 1.00 0.00 C ATOM 100 C ALA A 7 -8.609 -0.679 2.169 1.00 0.00 C ATOM 101 O ALA A 7 -7.481 -0.922 1.785 1.00 0.00 O ATOM 102 CB ALA A 7 -10.266 -2.465 1.521 1.00 0.00 C ATOM 0 H ALA A 7 -11.462 -1.071 3.150 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.868 -2.528 3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.550 -2.883 0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.907 -3.261 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.878 -1.716 1.019 1.00 0.00 H new ATOM 108 N SER A 8 -9.086 0.550 2.156 1.00 0.00 N ATOM 109 CA SER A 8 -8.246 1.691 1.665 1.00 0.00 C ATOM 110 C SER A 8 -7.144 2.006 2.688 1.00 0.00 C ATOM 111 O SER A 8 -5.983 2.116 2.337 1.00 0.00 O ATOM 112 CB SER A 8 -9.207 2.876 1.514 1.00 0.00 C ATOM 113 OG SER A 8 -8.506 3.987 0.966 1.00 0.00 O ATOM 0 H SER A 8 -10.023 0.809 2.466 1.00 0.00 H new ATOM 0 HA SER A 8 -7.751 1.462 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.040 2.602 0.867 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.630 3.141 2.483 1.00 0.00 H new ATOM 0 HG SER A 8 -9.120 4.745 0.867 1.00 0.00 H new ATOM 119 N ALA A 9 -7.506 2.145 3.945 1.00 0.00 N ATOM 120 CA ALA A 9 -6.493 2.449 5.002 1.00 0.00 C ATOM 121 C ALA A 9 -5.866 1.149 5.522 1.00 0.00 C ATOM 122 O ALA A 9 -4.656 1.027 5.577 1.00 0.00 O ATOM 123 CB ALA A 9 -7.257 3.172 6.115 1.00 0.00 C ATOM 0 H ALA A 9 -8.465 2.060 4.282 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.678 3.064 4.621 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.570 3.424 6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.701 4.085 5.718 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.045 2.522 6.497 1.00 0.00 H new ATOM 129 N GLY A 10 -6.670 0.179 5.898 1.00 0.00 N ATOM 130 CA GLY A 10 -6.119 -1.115 6.412 1.00 0.00 C ATOM 131 C GLY A 10 -6.059 -2.155 5.286 1.00 0.00 C ATOM 132 O GLY A 10 -6.539 -3.263 5.441 1.00 0.00 O ATOM 0 H GLY A 10 -7.688 0.230 5.870 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.122 -0.956 6.822 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.743 -1.486 7.225 1.00 0.00 H new ATOM 136 N GLY A 11 -5.471 -1.811 4.161 1.00 0.00 N ATOM 137 CA GLY A 11 -5.377 -2.780 3.026 1.00 0.00 C ATOM 138 C GLY A 11 -4.243 -2.384 2.076 1.00 0.00 C ATOM 139 O GLY A 11 -3.130 -2.857 2.216 1.00 0.00 O ATOM 0 H GLY A 11 -5.052 -0.898 3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.203 -3.785 3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.322 -2.806 2.483 1.00 0.00 H new ATOM 143 N ALA A 12 -4.518 -1.526 1.114 1.00 0.00 N ATOM 144 CA ALA A 12 -3.460 -1.092 0.135 1.00 0.00 C ATOM 145 C ALA A 12 -2.309 -0.362 0.844 1.00 0.00 C ATOM 146 O ALA A 12 -1.151 -0.654 0.595 1.00 0.00 O ATOM 147 CB ALA A 12 -4.161 -0.160 -0.860 1.00 0.00 C ATOM 0 H ALA A 12 -5.435 -1.106 0.964 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.015 -1.952 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.441 0.190 -1.600 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.963 -0.701 -1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.578 0.694 -0.327 1.00 0.00 H new ATOM 153 N VAL A 13 -2.616 0.572 1.720 1.00 0.00 N ATOM 154 CA VAL A 13 -1.538 1.320 2.453 1.00 0.00 C ATOM 155 C VAL A 13 -0.742 0.341 3.331 1.00 0.00 C ATOM 156 O VAL A 13 0.470 0.429 3.405 1.00 0.00 O ATOM 157 CB VAL A 13 -2.254 2.385 3.303 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.273 3.034 4.286 1.00 0.00 C ATOM 159 CG2 VAL A 13 -2.824 3.474 2.388 1.00 0.00 C ATOM 0 H VAL A 13 -3.568 0.848 1.959 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.828 1.793 1.774 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.057 1.901 3.859 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.795 3.785 4.879 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.862 2.271 4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.463 3.509 3.732 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.331 4.227 2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.013 3.941 1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.534 3.029 1.691 1.00 0.00 H new ATOM 169 N PHE A 14 -1.414 -0.589 3.981 1.00 0.00 N ATOM 170 CA PHE A 14 -0.705 -1.586 4.848 1.00 0.00 C ATOM 171 C PHE A 14 0.263 -2.422 3.994 1.00 0.00 C ATOM 172 O PHE A 14 1.428 -2.541 4.322 1.00 0.00 O ATOM 173 CB PHE A 14 -1.808 -2.464 5.458 1.00 0.00 C ATOM 174 CG PHE A 14 -1.190 -3.573 6.283 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.660 -3.295 7.549 1.00 0.00 C ATOM 176 CD2 PHE A 14 -1.144 -4.879 5.778 1.00 0.00 C ATOM 177 CE1 PHE A 14 -0.086 -4.322 8.308 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.572 -5.904 6.536 1.00 0.00 C ATOM 179 CZ PHE A 14 -0.042 -5.625 7.802 1.00 0.00 C ATOM 0 H PHE A 14 -2.428 -0.698 3.946 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.111 -1.109 5.628 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.464 -1.857 6.082 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.425 -2.889 4.667 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.694 -2.289 7.940 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.551 -5.094 4.801 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.323 -4.108 9.284 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.539 -6.911 6.146 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.401 -6.417 8.388 1.00 0.00 H new ATOM 189 N VAL A 15 -0.213 -2.987 2.905 1.00 0.00 N ATOM 190 CA VAL A 15 0.676 -3.811 2.016 1.00 0.00 C ATOM 191 C VAL A 15 1.797 -2.918 1.455 1.00 0.00 C ATOM 192 O VAL A 15 2.949 -3.314 1.416 1.00 0.00 O ATOM 193 CB VAL A 15 -0.233 -4.350 0.894 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.607 -5.033 -0.193 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.214 -5.375 1.474 1.00 0.00 C ATOM 0 H VAL A 15 -1.181 -2.913 2.593 1.00 0.00 H new ATOM 0 HA VAL A 15 1.155 -4.634 2.546 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.778 -3.513 0.458 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.049 -5.408 -0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.307 -4.313 -0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.162 -5.863 0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.856 -5.755 0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.658 -6.201 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.827 -4.899 2.239 1.00 0.00 H new ATOM 205 N GLY A 16 1.462 -1.716 1.034 1.00 0.00 N ATOM 206 CA GLY A 16 2.482 -0.772 0.481 1.00 0.00 C ATOM 207 C GLY A 16 3.515 -0.429 1.562 1.00 0.00 C ATOM 208 O GLY A 16 4.696 -0.341 1.279 1.00 0.00 O ATOM 0 H GLY A 16 0.511 -1.348 1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.978 -1.222 -0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.995 0.138 0.129 1.00 0.00 H new ATOM 212 N LEU A 17 3.076 -0.238 2.792 1.00 0.00 N ATOM 213 CA LEU A 17 4.020 0.097 3.911 1.00 0.00 C ATOM 214 C LEU A 17 5.002 -1.061 4.145 1.00 0.00 C ATOM 215 O LEU A 17 6.181 -0.835 4.343 1.00 0.00 O ATOM 216 CB LEU A 17 3.157 0.323 5.161 1.00 0.00 C ATOM 217 CG LEU A 17 3.455 1.703 5.751 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.287 2.147 6.635 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.734 1.637 6.593 1.00 0.00 C ATOM 0 H LEU A 17 2.096 -0.301 3.067 1.00 0.00 H new ATOM 0 HA LEU A 17 4.609 0.983 3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.100 0.247 4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.361 -0.451 5.901 1.00 0.00 H new ATOM 0 HG LEU A 17 3.590 2.419 4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.501 3.130 7.054 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.377 2.198 6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.150 1.430 7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.945 2.621 7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.600 0.919 7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.568 1.324 5.964 1.00 0.00 H new ATOM 231 N VAL A 18 4.526 -2.288 4.115 1.00 0.00 N ATOM 232 CA VAL A 18 5.431 -3.468 4.323 1.00 0.00 C ATOM 233 C VAL A 18 6.505 -3.464 3.224 1.00 0.00 C ATOM 234 O VAL A 18 7.670 -3.703 3.488 1.00 0.00 O ATOM 235 CB VAL A 18 4.527 -4.712 4.228 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.376 -5.985 4.128 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.642 -4.804 5.477 1.00 0.00 C ATOM 0 H VAL A 18 3.546 -2.522 3.955 1.00 0.00 H new ATOM 0 HA VAL A 18 5.946 -3.448 5.284 1.00 0.00 H new ATOM 0 HB VAL A 18 3.907 -4.621 3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.722 -6.854 4.062 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.004 -5.935 3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.007 -6.072 5.013 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.004 -5.685 5.407 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.271 -4.882 6.364 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.021 -3.911 5.550 1.00 0.00 H new ATOM 247 N LEU A 19 6.114 -3.177 2.001 1.00 0.00 N ATOM 248 CA LEU A 19 7.091 -3.134 0.868 1.00 0.00 C ATOM 249 C LEU A 19 7.988 -1.895 1.016 1.00 0.00 C ATOM 250 O LEU A 19 9.181 -1.967 0.797 1.00 0.00 O ATOM 251 CB LEU A 19 6.238 -3.045 -0.405 1.00 0.00 C ATOM 252 CG LEU A 19 7.003 -3.642 -1.592 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.008 -4.171 -2.629 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.881 -2.563 -2.237 1.00 0.00 C ATOM 0 H LEU A 19 5.150 -2.969 1.740 1.00 0.00 H new ATOM 0 HA LEU A 19 7.744 -4.007 0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.299 -3.579 -0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.985 -2.005 -0.611 1.00 0.00 H new ATOM 0 HG LEU A 19 7.632 -4.459 -1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.553 -4.595 -3.473 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.385 -4.941 -2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.378 -3.353 -2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.423 -2.991 -3.080 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.253 -1.744 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.592 -2.186 -1.502 1.00 0.00 H new ATOM 266 N LEU A 20 7.414 -0.768 1.393 1.00 0.00 N ATOM 267 CA LEU A 20 8.211 0.492 1.570 1.00 0.00 C ATOM 268 C LEU A 20 9.295 0.310 2.648 1.00 0.00 C ATOM 269 O LEU A 20 10.366 0.881 2.541 1.00 0.00 O ATOM 270 CB LEU A 20 7.201 1.567 1.993 1.00 0.00 C ATOM 271 CG LEU A 20 7.814 2.964 1.823 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.903 3.322 0.336 1.00 0.00 C ATOM 273 CD2 LEU A 20 6.937 3.995 2.537 1.00 0.00 C ATOM 0 H LEU A 20 6.417 -0.670 1.587 1.00 0.00 H new ATOM 0 HA LEU A 20 8.730 0.767 0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.296 1.483 1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.909 1.414 3.032 1.00 0.00 H new ATOM 0 HG LEU A 20 8.815 2.967 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.339 4.315 0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.529 2.592 -0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.904 3.314 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.371 4.988 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.936 3.982 2.106 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.878 3.751 3.598 1.00 0.00 H new ATOM 285 N THR A 21 9.034 -0.477 3.671 1.00 0.00 N ATOM 286 CA THR A 21 10.056 -0.698 4.750 1.00 0.00 C ATOM 287 C THR A 21 11.314 -1.366 4.159 1.00 0.00 C ATOM 288 O THR A 21 12.424 -1.034 4.535 1.00 0.00 O ATOM 289 CB THR A 21 9.366 -1.600 5.789 1.00 0.00 C ATOM 290 OG1 THR A 21 8.382 -0.842 6.480 1.00 0.00 O ATOM 291 CG2 THR A 21 10.383 -2.133 6.803 1.00 0.00 C ATOM 0 H THR A 21 8.155 -0.977 3.805 1.00 0.00 H new ATOM 0 HA THR A 21 10.390 0.234 5.206 1.00 0.00 H new ATOM 0 HB THR A 21 8.907 -2.443 5.272 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.594 -0.730 5.908 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.875 -2.768 7.528 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.145 -2.714 6.283 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.854 -1.297 7.320 1.00 0.00 H new ATOM 299 N LEU A 22 11.146 -2.292 3.240 1.00 0.00 N ATOM 300 CA LEU A 22 12.325 -2.976 2.618 1.00 0.00 C ATOM 301 C LEU A 22 12.348 -2.701 1.101 1.00 0.00 C ATOM 302 O LEU A 22 12.461 -3.610 0.296 1.00 0.00 O ATOM 303 CB LEU A 22 12.128 -4.473 2.924 1.00 0.00 C ATOM 304 CG LEU A 22 13.429 -5.115 3.437 1.00 0.00 C ATOM 305 CD1 LEU A 22 14.549 -4.963 2.403 1.00 0.00 C ATOM 306 CD2 LEU A 22 13.860 -4.458 4.755 1.00 0.00 C ATOM 0 H LEU A 22 10.238 -2.603 2.894 1.00 0.00 H new ATOM 0 HA LEU A 22 13.278 -2.619 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.342 -4.594 3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.795 -4.990 2.024 1.00 0.00 H new ATOM 0 HG LEU A 22 13.242 -6.176 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.461 -5.423 2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.256 -5.453 1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.728 -3.905 2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.782 -4.921 5.108 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.028 -3.393 4.593 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.077 -4.593 5.502 1.00 0.00 H new ATOM 318 N SER A 23 12.242 -1.450 0.707 1.00 0.00 N ATOM 319 CA SER A 23 12.254 -1.105 -0.752 1.00 0.00 C ATOM 320 C SER A 23 13.592 -0.456 -1.148 1.00 0.00 C ATOM 321 O SER A 23 13.930 0.597 -0.637 1.00 0.00 O ATOM 322 CB SER A 23 11.102 -0.117 -0.953 1.00 0.00 C ATOM 323 OG SER A 23 10.642 -0.209 -2.297 1.00 0.00 O ATOM 0 H SER A 23 12.148 -0.653 1.336 1.00 0.00 H new ATOM 0 HA SER A 23 12.138 -1.994 -1.373 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.290 -0.340 -0.261 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.435 0.898 -0.738 1.00 0.00 H new ATOM 0 HG SER A 23 9.903 0.420 -2.433 1.00 0.00 H new ATOM 329 N PRO A 24 14.311 -1.099 -2.048 1.00 0.00 N ATOM 330 CA PRO A 24 15.619 -0.560 -2.508 1.00 0.00 C ATOM 331 C PRO A 24 15.387 0.552 -3.546 1.00 0.00 C ATOM 332 O PRO A 24 15.246 0.289 -4.728 1.00 0.00 O ATOM 333 CB PRO A 24 16.309 -1.778 -3.123 1.00 0.00 C ATOM 334 CG PRO A 24 15.207 -2.699 -3.536 1.00 0.00 C ATOM 335 CD PRO A 24 13.988 -2.371 -2.713 1.00 0.00 C ATOM 0 HA PRO A 24 16.217 -0.110 -1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.921 -1.491 -3.978 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.972 -2.258 -2.403 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.992 -2.582 -4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.501 -3.737 -3.383 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.102 -2.275 -3.340 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.780 -3.155 -1.985 1.00 0.00 H new ATOM 343 N HIS A 25 15.341 1.789 -3.108 1.00 0.00 N ATOM 344 CA HIS A 25 15.114 2.928 -4.057 1.00 0.00 C ATOM 345 C HIS A 25 16.355 3.837 -4.156 1.00 0.00 C ATOM 346 O HIS A 25 16.242 5.009 -4.480 1.00 0.00 O ATOM 347 CB HIS A 25 13.917 3.689 -3.473 1.00 0.00 C ATOM 348 CG HIS A 25 13.096 4.277 -4.589 1.00 0.00 C ATOM 349 ND1 HIS A 25 13.588 5.266 -5.427 1.00 0.00 N ATOM 350 CD2 HIS A 25 11.817 4.025 -5.018 1.00 0.00 C ATOM 351 CE1 HIS A 25 12.619 5.570 -6.309 1.00 0.00 C ATOM 352 NE2 HIS A 25 11.517 4.843 -6.104 1.00 0.00 N ATOM 0 H HIS A 25 15.451 2.060 -2.131 1.00 0.00 H new ATOM 0 HA HIS A 25 14.926 2.579 -5.072 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.304 3.017 -2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.266 4.480 -2.809 1.00 0.00 H new ATOM 0 HD1 HIS A 25 14.516 5.687 -5.383 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.145 3.302 -4.580 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.720 6.311 -7.088 1.00 0.00 H new ATOM 360 N TYR A 26 17.533 3.317 -3.891 1.00 0.00 N ATOM 361 CA TYR A 26 18.768 4.155 -3.979 1.00 0.00 C ATOM 362 C TYR A 26 19.473 3.895 -5.319 1.00 0.00 C ATOM 363 O TYR A 26 20.446 3.166 -5.387 1.00 0.00 O ATOM 364 CB TYR A 26 19.636 3.729 -2.786 1.00 0.00 C ATOM 365 CG TYR A 26 20.505 4.886 -2.355 1.00 0.00 C ATOM 366 CD1 TYR A 26 21.738 5.108 -2.982 1.00 0.00 C ATOM 367 CD2 TYR A 26 20.079 5.737 -1.328 1.00 0.00 C ATOM 368 CE1 TYR A 26 22.543 6.180 -2.582 1.00 0.00 C ATOM 369 CE2 TYR A 26 20.885 6.809 -0.928 1.00 0.00 C ATOM 370 CZ TYR A 26 22.116 7.030 -1.556 1.00 0.00 C ATOM 371 OH TYR A 26 22.910 8.087 -1.162 1.00 0.00 O ATOM 0 H TYR A 26 17.689 2.347 -3.618 1.00 0.00 H new ATOM 0 HA TYR A 26 18.558 5.224 -3.940 1.00 0.00 H new ATOM 0 HB2 TYR A 26 19.003 3.408 -1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 26 20.257 2.877 -3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 26 22.067 4.452 -3.774 1.00 0.00 H new ATOM 0 HD2 TYR A 26 19.128 5.566 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 26 23.494 6.351 -3.065 1.00 0.00 H new ATOM 0 HE2 TYR A 26 20.557 7.465 -0.135 1.00 0.00 H new ATOM 0 HH TYR A 26 22.466 8.578 -0.439 1.00 0.00 H new ATOM 381 N LYS A 27 18.969 4.497 -6.378 1.00 0.00 N ATOM 382 CA LYS A 27 19.556 4.330 -7.750 1.00 0.00 C ATOM 383 C LYS A 27 19.575 2.842 -8.162 1.00 0.00 C ATOM 384 O LYS A 27 18.501 2.308 -8.377 1.00 0.00 O ATOM 385 CB LYS A 27 20.963 4.953 -7.671 1.00 0.00 C ATOM 386 CG LYS A 27 21.410 5.403 -9.066 1.00 0.00 C ATOM 387 CD LYS A 27 20.796 6.768 -9.389 1.00 0.00 C ATOM 388 CE LYS A 27 21.086 7.132 -10.850 1.00 0.00 C ATOM 389 NZ LYS A 27 19.895 7.902 -11.317 1.00 0.00 N ATOM 390 OXT LYS A 27 20.645 2.258 -8.260 1.00 0.00 O ATOM 0 H LYS A 27 18.156 5.111 -6.345 1.00 0.00 H new ATOM 0 HA LYS A 27 18.966 4.825 -8.521 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.956 5.803 -6.989 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.670 4.227 -7.269 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.498 5.463 -9.108 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.102 4.669 -9.811 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.720 6.743 -9.217 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.208 7.529 -8.726 1.00 0.00 H new ATOM 0 HE2 LYS A 27 21.995 7.728 -10.932 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.236 6.237 -11.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.030 8.181 -12.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.045 7.309 -11.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.780 8.753 -10.731 1.00 0.00 H new TER 404 LYS A 27