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+ 158:sc= -0.112 (180deg=-0.712) USER MOD Single : A 5 MET CE :methyl -161:sc=-0.00319 (180deg=-0.521) USER MOD Single : A 8 SER OG : rot -58:sc= 0.258 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.0105 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.057) 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 -7.682 -21.313 0.867 1.00 0.00 N ATOM 2 CA MET A 1 -7.602 -19.846 0.585 1.00 0.00 C ATOM 3 C MET A 1 -9.008 -19.283 0.316 1.00 0.00 C ATOM 4 O MET A 1 -9.703 -19.729 -0.579 1.00 0.00 O ATOM 5 CB MET A 1 -6.663 -19.675 -0.630 1.00 0.00 C ATOM 6 CG MET A 1 -7.192 -20.408 -1.871 1.00 0.00 C ATOM 7 SD MET A 1 -5.948 -20.334 -3.185 1.00 0.00 S ATOM 8 CE MET A 1 -5.037 -21.834 -2.741 1.00 0.00 C ATOM 0 H1 MET A 1 -6.758 -21.753 0.681 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.942 -21.461 1.863 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.401 -21.746 0.253 1.00 0.00 H new ATOM 0 HA MET A 1 -7.206 -19.291 1.436 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.551 -18.614 -0.855 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.672 -20.054 -0.379 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.418 -21.446 -1.626 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.122 -19.951 -2.209 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.212 -21.978 -3.438 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.644 -21.735 -1.729 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.706 -22.693 -2.788 1.00 0.00 H new ATOM 20 N ASP A 2 -9.428 -18.317 1.097 1.00 0.00 N ATOM 21 CA ASP A 2 -10.791 -17.718 0.914 1.00 0.00 C ATOM 22 C ASP A 2 -10.709 -16.186 0.947 1.00 0.00 C ATOM 23 O ASP A 2 -11.154 -15.525 0.028 1.00 0.00 O ATOM 24 CB ASP A 2 -11.638 -18.238 2.087 1.00 0.00 C ATOM 25 CG ASP A 2 -11.666 -19.771 2.097 1.00 0.00 C ATOM 26 OD1 ASP A 2 -12.539 -20.334 1.460 1.00 0.00 O ATOM 27 OD2 ASP A 2 -10.809 -20.355 2.744 1.00 0.00 O ATOM 0 H ASP A 2 -8.882 -17.914 1.859 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.227 -17.994 -0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.229 -17.871 3.028 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.654 -17.851 2.008 1.00 0.00 H new ATOM 32 N ARG A 3 -10.147 -15.619 1.991 1.00 0.00 N ATOM 33 CA ARG A 3 -10.037 -14.128 2.075 1.00 0.00 C ATOM 34 C ARG A 3 -8.970 -13.644 1.086 1.00 0.00 C ATOM 35 O ARG A 3 -7.785 -13.817 1.311 1.00 0.00 O ATOM 36 CB ARG A 3 -9.625 -13.808 3.516 1.00 0.00 C ATOM 37 CG ARG A 3 -10.820 -13.982 4.461 1.00 0.00 C ATOM 38 CD ARG A 3 -10.551 -13.238 5.776 1.00 0.00 C ATOM 39 NE ARG A 3 -10.007 -14.263 6.715 1.00 0.00 N ATOM 40 CZ ARG A 3 -8.728 -14.289 6.996 1.00 0.00 C ATOM 41 NH1 ARG A 3 -7.909 -14.975 6.238 1.00 0.00 N ATOM 42 NH2 ARG A 3 -8.277 -13.632 8.033 1.00 0.00 N ATOM 0 H ARG A 3 -9.760 -16.126 2.787 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.975 -13.632 1.823 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.811 -14.464 3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.251 -12.786 3.576 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.726 -13.597 3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.989 -15.041 4.659 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.840 -12.426 5.628 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.465 -12.793 6.169 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.634 -14.946 7.140 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.268 -15.487 5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.912 -14.997 6.454 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.921 -13.102 8.620 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.282 -13.650 8.255 1.00 0.00 H new ATOM 56 N GLU A 4 -9.390 -13.046 -0.001 1.00 0.00 N ATOM 57 CA GLU A 4 -8.418 -12.544 -1.025 1.00 0.00 C ATOM 58 C GLU A 4 -8.136 -11.052 -0.794 1.00 0.00 C ATOM 59 O GLU A 4 -6.995 -10.655 -0.637 1.00 0.00 O ATOM 60 CB GLU A 4 -9.090 -12.780 -2.386 1.00 0.00 C ATOM 61 CG GLU A 4 -9.327 -14.281 -2.597 1.00 0.00 C ATOM 62 CD GLU A 4 -9.949 -14.529 -3.974 1.00 0.00 C ATOM 63 OE1 GLU A 4 -11.125 -14.240 -4.138 1.00 0.00 O ATOM 64 OE2 GLU A 4 -9.240 -15.005 -4.844 1.00 0.00 O ATOM 0 H GLU A 4 -10.371 -12.882 -0.226 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.458 -13.057 -0.969 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.038 -12.243 -2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.462 -12.386 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.384 -14.821 -2.513 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.985 -14.666 -1.818 1.00 0.00 H new ATOM 71 N MET A 5 -9.161 -10.228 -0.766 1.00 0.00 N ATOM 72 CA MET A 5 -8.950 -8.761 -0.540 1.00 0.00 C ATOM 73 C MET A 5 -8.827 -8.471 0.964 1.00 0.00 C ATOM 74 O MET A 5 -7.981 -7.700 1.378 1.00 0.00 O ATOM 75 CB MET A 5 -10.179 -8.060 -1.134 1.00 0.00 C ATOM 76 CG MET A 5 -9.752 -6.769 -1.838 1.00 0.00 C ATOM 77 SD MET A 5 -9.690 -5.413 -0.639 1.00 0.00 S ATOM 78 CE MET A 5 -7.891 -5.213 -0.598 1.00 0.00 C ATOM 0 H MET A 5 -10.134 -10.509 -0.890 1.00 0.00 H new ATOM 0 HA MET A 5 -8.032 -8.406 -1.010 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.680 -8.722 -1.841 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.897 -7.834 -0.345 1.00 0.00 H new ATOM 0 HG2 MET A 5 -8.775 -6.902 -2.302 1.00 0.00 H new ATOM 0 HG3 MET A 5 -10.454 -6.529 -2.637 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.605 -4.675 0.306 1.00 0.00 H new ATOM 0 HE2 MET A 5 -7.416 -6.194 -0.602 1.00 0.00 H new ATOM 0 HE3 MET A 5 -7.568 -4.649 -1.473 1.00 0.00 H new ATOM 88 N ALA A 6 -9.661 -9.086 1.775 1.00 0.00 N ATOM 89 CA ALA A 6 -9.606 -8.858 3.258 1.00 0.00 C ATOM 90 C ALA A 6 -8.257 -9.315 3.840 1.00 0.00 C ATOM 91 O ALA A 6 -7.736 -8.692 4.745 1.00 0.00 O ATOM 92 CB ALA A 6 -10.749 -9.690 3.847 1.00 0.00 C ATOM 0 H ALA A 6 -10.382 -9.740 1.470 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.706 -7.799 3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.766 -9.569 4.930 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.697 -9.353 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.598 -10.741 3.602 1.00 0.00 H new ATOM 98 N ALA A 7 -7.692 -10.389 3.330 1.00 0.00 N ATOM 99 CA ALA A 7 -6.376 -10.881 3.857 1.00 0.00 C ATOM 100 C ALA A 7 -5.189 -10.284 3.076 1.00 0.00 C ATOM 101 O ALA A 7 -4.113 -10.859 3.056 1.00 0.00 O ATOM 102 CB ALA A 7 -6.421 -12.401 3.689 1.00 0.00 C ATOM 0 H ALA A 7 -8.087 -10.945 2.571 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.230 -10.582 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.490 -12.835 4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.257 -12.805 4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.548 -12.647 2.635 1.00 0.00 H new ATOM 108 N SER A 8 -5.362 -9.145 2.441 1.00 0.00 N ATOM 109 CA SER A 8 -4.237 -8.521 1.673 1.00 0.00 C ATOM 110 C SER A 8 -3.395 -7.633 2.604 1.00 0.00 C ATOM 111 O SER A 8 -3.294 -6.437 2.399 1.00 0.00 O ATOM 112 CB SER A 8 -4.908 -7.702 0.563 1.00 0.00 C ATOM 113 OG SER A 8 -3.905 -7.085 -0.239 1.00 0.00 O ATOM 0 H SER A 8 -6.237 -8.621 2.423 1.00 0.00 H new ATOM 0 HA SER A 8 -3.555 -9.261 1.253 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.536 -8.347 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.559 -6.944 0.998 1.00 0.00 H new ATOM 0 HG SER A 8 -3.343 -6.512 0.324 1.00 0.00 H new ATOM 119 N ALA A 9 -2.798 -8.234 3.622 1.00 0.00 N ATOM 120 CA ALA A 9 -1.941 -7.499 4.618 1.00 0.00 C ATOM 121 C ALA A 9 -2.547 -6.134 4.970 1.00 0.00 C ATOM 122 O ALA A 9 -2.186 -5.125 4.391 1.00 0.00 O ATOM 123 CB ALA A 9 -0.570 -7.355 3.945 1.00 0.00 C ATOM 0 H ALA A 9 -2.875 -9.235 3.805 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.865 -8.037 5.563 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.110 -6.827 4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.167 -8.344 3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.677 -6.792 3.018 1.00 0.00 H new ATOM 129 N GLY A 10 -3.474 -6.095 5.898 1.00 0.00 N ATOM 130 CA GLY A 10 -4.114 -4.793 6.268 1.00 0.00 C ATOM 131 C GLY A 10 -5.205 -4.499 5.237 1.00 0.00 C ATOM 132 O GLY A 10 -6.380 -4.480 5.553 1.00 0.00 O ATOM 0 H GLY A 10 -3.814 -6.907 6.414 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.540 -4.848 7.270 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.374 -3.993 6.280 1.00 0.00 H new ATOM 136 N GLY A 11 -4.807 -4.281 4.004 1.00 0.00 N ATOM 137 CA GLY A 11 -5.785 -3.992 2.918 1.00 0.00 C ATOM 138 C GLY A 11 -5.149 -3.090 1.856 1.00 0.00 C ATOM 139 O GLY A 11 -5.713 -2.067 1.517 1.00 0.00 O ATOM 0 H GLY A 11 -3.832 -4.292 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.118 -4.924 2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.668 -3.508 3.334 1.00 0.00 H new ATOM 143 N ALA A 12 -3.984 -3.460 1.346 1.00 0.00 N ATOM 144 CA ALA A 12 -3.247 -2.658 0.299 1.00 0.00 C ATOM 145 C ALA A 12 -2.584 -1.421 0.929 1.00 0.00 C ATOM 146 O ALA A 12 -1.416 -1.165 0.698 1.00 0.00 O ATOM 147 CB ALA A 12 -4.262 -2.262 -0.785 1.00 0.00 C ATOM 0 H ALA A 12 -3.500 -4.314 1.623 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.447 -3.250 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.760 -1.680 -1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.690 -3.161 -1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.056 -1.664 -0.339 1.00 0.00 H new ATOM 153 N VAL A 13 -3.313 -0.672 1.727 1.00 0.00 N ATOM 154 CA VAL A 13 -2.748 0.547 2.402 1.00 0.00 C ATOM 155 C VAL A 13 -1.542 0.123 3.253 1.00 0.00 C ATOM 156 O VAL A 13 -0.500 0.753 3.239 1.00 0.00 O ATOM 157 CB VAL A 13 -3.871 1.083 3.308 1.00 0.00 C ATOM 158 CG1 VAL A 13 -3.393 2.338 4.045 1.00 0.00 C ATOM 159 CG2 VAL A 13 -5.106 1.443 2.471 1.00 0.00 C ATOM 0 H VAL A 13 -4.293 -0.857 1.943 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.420 1.305 1.690 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.132 0.306 4.027 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.193 2.712 4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.525 2.092 4.657 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.121 3.104 3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.892 1.821 3.125 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.841 2.209 1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.464 0.555 1.950 1.00 0.00 H new ATOM 169 N PHE A 14 -1.700 -0.956 3.985 1.00 0.00 N ATOM 170 CA PHE A 14 -0.603 -1.482 4.851 1.00 0.00 C ATOM 171 C PHE A 14 0.459 -2.189 3.990 1.00 0.00 C ATOM 172 O PHE A 14 1.629 -2.164 4.318 1.00 0.00 O ATOM 173 CB PHE A 14 -1.296 -2.471 5.797 1.00 0.00 C ATOM 174 CG PHE A 14 -0.475 -2.642 7.056 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.619 -1.737 8.117 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.429 -3.705 7.162 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.141 -1.898 9.281 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.188 -3.865 8.326 1.00 0.00 C ATOM 179 CZ PHE A 14 1.045 -2.963 9.386 1.00 0.00 C ATOM 0 H PHE A 14 -2.561 -1.502 4.017 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.084 -0.695 5.398 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.293 -2.109 6.049 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.422 -3.434 5.302 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.316 -0.916 8.036 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.541 -4.402 6.345 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.031 -1.201 10.099 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.885 -4.686 8.407 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.631 -3.088 10.284 1.00 0.00 H new ATOM 189 N VAL A 15 0.059 -2.811 2.896 1.00 0.00 N ATOM 190 CA VAL A 15 1.035 -3.521 2.000 1.00 0.00 C ATOM 191 C VAL A 15 2.074 -2.525 1.458 1.00 0.00 C ATOM 192 O VAL A 15 3.254 -2.819 1.447 1.00 0.00 O ATOM 193 CB VAL A 15 0.205 -4.125 0.851 1.00 0.00 C ATOM 194 CG1 VAL A 15 1.125 -4.746 -0.208 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.716 -5.221 1.392 1.00 0.00 C ATOM 0 H VAL A 15 -0.912 -2.856 2.586 1.00 0.00 H new ATOM 0 HA VAL A 15 1.582 -4.297 2.535 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.384 -3.325 0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.522 -5.168 -1.012 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.784 -3.978 -0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.724 -5.534 0.248 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.299 -5.643 0.574 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.116 -6.006 1.852 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.390 -4.796 2.136 1.00 0.00 H new ATOM 205 N GLY A 16 1.646 -1.360 1.019 1.00 0.00 N ATOM 206 CA GLY A 16 2.600 -0.338 0.480 1.00 0.00 C ATOM 207 C GLY A 16 3.616 0.054 1.560 1.00 0.00 C ATOM 208 O GLY A 16 4.793 0.203 1.278 1.00 0.00 O ATOM 0 H GLY A 16 0.667 -1.074 1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.119 -0.737 -0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.052 0.544 0.148 1.00 0.00 H new ATOM 212 N LEU A 17 3.171 0.213 2.790 1.00 0.00 N ATOM 213 CA LEU A 17 4.108 0.589 3.903 1.00 0.00 C ATOM 214 C LEU A 17 5.094 -0.557 4.173 1.00 0.00 C ATOM 215 O LEU A 17 6.280 -0.326 4.316 1.00 0.00 O ATOM 216 CB LEU A 17 3.228 0.853 5.133 1.00 0.00 C ATOM 217 CG LEU A 17 3.059 2.361 5.338 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.941 2.886 4.434 1.00 0.00 C ATOM 219 CD2 LEU A 17 2.700 2.642 6.800 1.00 0.00 C ATOM 0 H LEU A 17 2.197 0.098 3.070 1.00 0.00 H new ATOM 0 HA LEU A 17 4.700 1.469 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.253 0.383 5.001 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.681 0.405 6.018 1.00 0.00 H new ATOM 0 HG LEU A 17 3.994 2.862 5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.825 3.959 4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.194 2.691 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.006 2.382 4.681 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.580 3.716 6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.768 2.135 7.050 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.497 2.275 7.447 1.00 0.00 H new ATOM 231 N VAL A 18 4.617 -1.784 4.234 1.00 0.00 N ATOM 232 CA VAL A 18 5.533 -2.946 4.484 1.00 0.00 C ATOM 233 C VAL A 18 6.464 -3.112 3.275 1.00 0.00 C ATOM 234 O VAL A 18 7.649 -3.343 3.434 1.00 0.00 O ATOM 235 CB VAL A 18 4.634 -4.179 4.675 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.495 -5.443 4.798 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.801 -4.020 5.951 1.00 0.00 C ATOM 0 H VAL A 18 3.633 -2.028 4.121 1.00 0.00 H new ATOM 0 HA VAL A 18 6.158 -2.802 5.365 1.00 0.00 H new ATOM 0 HB VAL A 18 3.975 -4.268 3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.850 -6.311 4.933 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.088 -5.569 3.892 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.160 -5.348 5.656 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.166 -4.896 6.082 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.465 -3.922 6.809 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.178 -3.129 5.870 1.00 0.00 H new ATOM 247 N LEU A 19 5.934 -2.980 2.074 1.00 0.00 N ATOM 248 CA LEU A 19 6.768 -3.109 0.834 1.00 0.00 C ATOM 249 C LEU A 19 7.895 -2.060 0.855 1.00 0.00 C ATOM 250 O LEU A 19 8.980 -2.309 0.365 1.00 0.00 O ATOM 251 CB LEU A 19 5.801 -2.854 -0.332 1.00 0.00 C ATOM 252 CG LEU A 19 6.523 -3.022 -1.676 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.755 -4.013 -2.556 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.594 -1.668 -2.389 1.00 0.00 C ATOM 0 H LEU A 19 4.947 -2.786 1.903 1.00 0.00 H new ATOM 0 HA LEU A 19 7.243 -4.086 0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.962 -3.547 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.389 -1.848 -0.257 1.00 0.00 H new ATOM 0 HG LEU A 19 7.530 -3.399 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.271 -4.129 -3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.699 -4.979 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.747 -3.637 -2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.107 -1.786 -3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.585 -1.295 -2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.141 -0.958 -1.769 1.00 0.00 H new ATOM 266 N LEU A 20 7.638 -0.900 1.425 1.00 0.00 N ATOM 267 CA LEU A 20 8.677 0.177 1.500 1.00 0.00 C ATOM 268 C LEU A 20 9.767 -0.219 2.511 1.00 0.00 C ATOM 269 O LEU A 20 10.946 -0.076 2.244 1.00 0.00 O ATOM 270 CB LEU A 20 7.930 1.434 1.972 1.00 0.00 C ATOM 271 CG LEU A 20 8.770 2.687 1.689 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.852 3.845 1.294 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.555 3.074 2.946 1.00 0.00 C ATOM 0 H LEU A 20 6.741 -0.655 1.845 1.00 0.00 H new ATOM 0 HA LEU A 20 9.170 0.343 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.970 1.508 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.719 1.362 3.039 1.00 0.00 H new ATOM 0 HG LEU A 20 9.463 2.476 0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.452 4.733 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.292 3.576 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.157 4.052 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.151 3.964 2.743 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.860 3.280 3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.214 2.253 3.231 1.00 0.00 H new ATOM 285 N THR A 21 9.376 -0.717 3.662 1.00 0.00 N ATOM 286 CA THR A 21 10.372 -1.133 4.706 1.00 0.00 C ATOM 287 C THR A 21 11.047 -2.464 4.322 1.00 0.00 C ATOM 288 O THR A 21 12.185 -2.705 4.679 1.00 0.00 O ATOM 289 CB THR A 21 9.565 -1.285 6.006 1.00 0.00 C ATOM 290 OG1 THR A 21 8.906 -0.061 6.306 1.00 0.00 O ATOM 291 CG2 THR A 21 10.496 -1.651 7.166 1.00 0.00 C ATOM 0 H THR A 21 8.400 -0.855 3.926 1.00 0.00 H new ATOM 0 HA THR A 21 11.173 -0.401 4.812 1.00 0.00 H new ATOM 0 HB THR A 21 8.829 -2.078 5.871 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.093 0.015 5.763 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.913 -1.756 8.081 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.999 -2.593 6.946 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.240 -0.865 7.298 1.00 0.00 H new ATOM 299 N LEU A 22 10.360 -3.320 3.598 1.00 0.00 N ATOM 300 CA LEU A 22 10.954 -4.627 3.189 1.00 0.00 C ATOM 301 C LEU A 22 11.397 -4.537 1.725 1.00 0.00 C ATOM 302 O LEU A 22 10.910 -5.245 0.860 1.00 0.00 O ATOM 303 CB LEU A 22 9.847 -5.671 3.394 1.00 0.00 C ATOM 304 CG LEU A 22 10.443 -6.956 3.981 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.335 -7.778 4.644 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.089 -7.787 2.867 1.00 0.00 C ATOM 0 H LEU A 22 9.406 -3.163 3.273 1.00 0.00 H new ATOM 0 HA LEU A 22 11.835 -4.897 3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.082 -5.276 4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.359 -5.887 2.444 1.00 0.00 H new ATOM 0 HG LEU A 22 11.199 -6.692 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.759 -8.691 5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.876 -7.194 5.442 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.579 -8.035 3.902 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.511 -8.698 3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.336 -8.047 2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.881 -7.207 2.393 1.00 0.00 H new ATOM 318 N SER A 23 12.327 -3.657 1.453 1.00 0.00 N ATOM 319 CA SER A 23 12.840 -3.481 0.057 1.00 0.00 C ATOM 320 C SER A 23 14.342 -3.836 -0.018 1.00 0.00 C ATOM 321 O SER A 23 15.183 -2.952 -0.053 1.00 0.00 O ATOM 322 CB SER A 23 12.590 -2.004 -0.270 1.00 0.00 C ATOM 323 OG SER A 23 12.912 -1.756 -1.636 1.00 0.00 O ATOM 0 H SER A 23 12.759 -3.045 2.146 1.00 0.00 H new ATOM 0 HA SER A 23 12.343 -4.137 -0.657 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.547 -1.750 -0.080 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.195 -1.370 0.378 1.00 0.00 H new ATOM 0 HG SER A 23 12.750 -0.812 -1.844 1.00 0.00 H new ATOM 329 N PRO A 24 14.642 -5.122 -0.046 1.00 0.00 N ATOM 330 CA PRO A 24 16.055 -5.584 -0.125 1.00 0.00 C ATOM 331 C PRO A 24 16.497 -5.636 -1.601 1.00 0.00 C ATOM 332 O PRO A 24 16.677 -6.704 -2.167 1.00 0.00 O ATOM 333 CB PRO A 24 15.999 -6.977 0.503 1.00 0.00 C ATOM 334 CG PRO A 24 14.592 -7.455 0.318 1.00 0.00 C ATOM 335 CD PRO A 24 13.720 -6.267 -0.003 1.00 0.00 C ATOM 0 HA PRO A 24 16.770 -4.935 0.380 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.707 -7.651 0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.263 -6.940 1.560 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.544 -8.188 -0.487 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.239 -7.951 1.222 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.208 -6.398 -0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.950 -6.126 0.755 1.00 0.00 H new ATOM 343 N HIS A 25 16.661 -4.482 -2.219 1.00 0.00 N ATOM 344 CA HIS A 25 17.080 -4.398 -3.660 1.00 0.00 C ATOM 345 C HIS A 25 16.077 -5.161 -4.545 1.00 0.00 C ATOM 346 O HIS A 25 16.429 -6.077 -5.266 1.00 0.00 O ATOM 347 CB HIS A 25 18.492 -5.003 -3.739 1.00 0.00 C ATOM 348 CG HIS A 25 19.521 -3.915 -3.586 1.00 0.00 C ATOM 349 ND1 HIS A 25 19.741 -2.960 -4.567 1.00 0.00 N ATOM 350 CD2 HIS A 25 20.399 -3.620 -2.572 1.00 0.00 C ATOM 351 CE1 HIS A 25 20.716 -2.144 -4.127 1.00 0.00 C ATOM 352 NE2 HIS A 25 21.152 -2.500 -2.916 1.00 0.00 N ATOM 0 H HIS A 25 16.518 -3.576 -1.772 1.00 0.00 H new ATOM 0 HA HIS A 25 17.093 -3.370 -4.022 1.00 0.00 H new ATOM 0 HB2 HIS A 25 18.621 -5.751 -2.957 1.00 0.00 H new ATOM 0 HB3 HIS A 25 18.627 -5.512 -4.693 1.00 0.00 H new ATOM 0 HD2 HIS A 25 20.491 -4.172 -1.649 1.00 0.00 H new ATOM 0 HE1 HIS A 25 21.100 -1.303 -4.685 1.00 0.00 H new ATOM 0 HE2 HIS A 25 21.880 -2.049 -2.362 1.00 0.00 H new ATOM 360 N TYR A 26 14.821 -4.779 -4.485 1.00 0.00 N ATOM 361 CA TYR A 26 13.767 -5.458 -5.304 1.00 0.00 C ATOM 362 C TYR A 26 13.061 -4.456 -6.232 1.00 0.00 C ATOM 363 O TYR A 26 13.128 -3.256 -6.030 1.00 0.00 O ATOM 364 CB TYR A 26 12.789 -6.035 -4.273 1.00 0.00 C ATOM 365 CG TYR A 26 11.940 -7.103 -4.919 1.00 0.00 C ATOM 366 CD1 TYR A 26 12.458 -8.389 -5.114 1.00 0.00 C ATOM 367 CD2 TYR A 26 10.634 -6.806 -5.326 1.00 0.00 C ATOM 368 CE1 TYR A 26 11.672 -9.376 -5.716 1.00 0.00 C ATOM 369 CE2 TYR A 26 9.847 -7.792 -5.927 1.00 0.00 C ATOM 370 CZ TYR A 26 10.365 -9.077 -6.122 1.00 0.00 C ATOM 371 OH TYR A 26 9.590 -10.051 -6.716 1.00 0.00 O ATOM 0 H TYR A 26 14.480 -4.018 -3.897 1.00 0.00 H new ATOM 0 HA TYR A 26 14.182 -6.228 -5.954 1.00 0.00 H new ATOM 0 HB2 TYR A 26 13.339 -6.454 -3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.154 -5.243 -3.876 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.465 -8.619 -4.799 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.234 -5.814 -5.175 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.072 -10.368 -5.868 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.839 -7.562 -6.241 1.00 0.00 H new ATOM 0 HH TYR A 26 8.710 -9.680 -6.936 1.00 0.00 H new ATOM 381 N LYS A 27 12.384 -4.951 -7.244 1.00 0.00 N ATOM 382 CA LYS A 27 11.658 -4.053 -8.200 1.00 0.00 C ATOM 383 C LYS A 27 10.151 -4.345 -8.158 1.00 0.00 C ATOM 384 O LYS A 27 9.398 -3.409 -7.951 1.00 0.00 O ATOM 385 CB LYS A 27 12.236 -4.370 -9.584 1.00 0.00 C ATOM 386 CG LYS A 27 13.553 -3.612 -9.782 1.00 0.00 C ATOM 387 CD LYS A 27 14.054 -3.810 -11.216 1.00 0.00 C ATOM 388 CE LYS A 27 13.482 -2.714 -12.123 1.00 0.00 C ATOM 389 NZ LYS A 27 13.956 -3.043 -13.501 1.00 0.00 N ATOM 390 OXT LYS A 27 9.773 -5.495 -8.332 1.00 0.00 O ATOM 0 H LYS A 27 12.303 -5.947 -7.449 1.00 0.00 H new ATOM 0 HA LYS A 27 11.785 -3.000 -7.949 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.405 -5.442 -9.681 1.00 0.00 H new ATOM 0 HB3 LYS A 27 11.523 -4.088 -10.359 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.406 -2.551 -9.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.300 -3.970 -9.073 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.143 -3.781 -11.237 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.754 -4.792 -11.583 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.393 -2.696 -12.077 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.830 -1.728 -11.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.599 -2.331 -14.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.996 -3.045 -13.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.603 -3.982 -13.774 1.00 0.00 H new TER 404 LYS A 27