USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.186 K(o=-0.19,f=-3!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.547! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 160:sc= -1.18 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.350 11.673 -13.373 1.00 0.00 N ATOM 2 CA GLU A 1 16.861 11.545 -11.978 1.00 0.00 C ATOM 3 C GLU A 1 15.892 10.710 -11.136 1.00 0.00 C ATOM 4 O GLU A 1 14.848 11.178 -10.729 1.00 0.00 O ATOM 5 CB GLU A 1 16.934 12.978 -11.450 1.00 0.00 C ATOM 6 CG GLU A 1 18.202 13.150 -10.612 1.00 0.00 C ATOM 7 CD GLU A 1 18.713 14.586 -10.747 1.00 0.00 C ATOM 8 OE1 GLU A 1 18.080 15.472 -10.199 1.00 0.00 O ATOM 9 OE2 GLU A 1 19.729 14.773 -11.397 1.00 0.00 O ATOM 0 H1 GLU A 1 17.015 12.241 -13.936 1.00 0.00 H new ATOM 0 H2 GLU A 1 16.258 10.728 -13.797 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.420 12.139 -13.361 1.00 0.00 H new ATOM 0 HA GLU A 1 17.829 11.046 -11.936 1.00 0.00 H new ATOM 0 HB2 GLU A 1 16.936 13.683 -12.281 1.00 0.00 H new ATOM 0 HB3 GLU A 1 16.054 13.200 -10.846 1.00 0.00 H new ATOM 0 HG2 GLU A 1 17.993 12.924 -9.566 1.00 0.00 H new ATOM 0 HG3 GLU A 1 18.967 12.448 -10.943 1.00 0.00 H new ATOM 18 N ASN A 2 16.230 9.479 -10.873 1.00 0.00 N ATOM 19 CA ASN A 2 15.328 8.615 -10.058 1.00 0.00 C ATOM 20 C ASN A 2 15.224 9.156 -8.630 1.00 0.00 C ATOM 21 O ASN A 2 16.160 9.722 -8.100 1.00 0.00 O ATOM 22 CB ASN A 2 15.989 7.237 -10.061 1.00 0.00 C ATOM 23 CG ASN A 2 15.353 6.368 -11.148 1.00 0.00 C ATOM 24 OD1 ASN A 2 14.454 6.802 -11.840 1.00 0.00 O ATOM 25 ND2 ASN A 2 15.787 5.150 -11.329 1.00 0.00 N ATOM 0 H ASN A 2 17.092 9.033 -11.187 1.00 0.00 H new ATOM 0 HA ASN A 2 14.315 8.582 -10.460 1.00 0.00 H new ATOM 0 HB2 ASN A 2 17.060 7.336 -10.240 1.00 0.00 H new ATOM 0 HB3 ASN A 2 15.871 6.763 -9.086 1.00 0.00 H new ATOM 0 HD21 ASN A 2 15.371 4.563 -12.052 1.00 0.00 H new ATOM 0 HD22 ASN A 2 16.542 4.786 -10.748 1.00 0.00 H new ATOM 32 N PHE A 3 14.092 8.988 -8.003 1.00 0.00 N ATOM 33 CA PHE A 3 13.927 9.493 -6.611 1.00 0.00 C ATOM 34 C PHE A 3 13.035 8.544 -5.805 1.00 0.00 C ATOM 35 O PHE A 3 11.830 8.527 -5.962 1.00 0.00 O ATOM 36 CB PHE A 3 13.257 10.858 -6.762 1.00 0.00 C ATOM 37 CG PHE A 3 12.753 11.323 -5.417 1.00 0.00 C ATOM 38 CD1 PHE A 3 13.613 11.331 -4.313 1.00 0.00 C ATOM 39 CD2 PHE A 3 11.427 11.748 -5.275 1.00 0.00 C ATOM 40 CE1 PHE A 3 13.146 11.762 -3.065 1.00 0.00 C ATOM 41 CE2 PHE A 3 10.960 12.179 -4.028 1.00 0.00 C ATOM 42 CZ PHE A 3 11.820 12.187 -2.922 1.00 0.00 C ATOM 0 H PHE A 3 13.274 8.522 -8.395 1.00 0.00 H new ATOM 0 HA PHE A 3 14.877 9.561 -6.082 1.00 0.00 H new ATOM 0 HB2 PHE A 3 13.966 11.580 -7.166 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.430 10.793 -7.469 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.637 11.005 -4.423 1.00 0.00 H new ATOM 0 HD2 PHE A 3 10.764 11.743 -6.128 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.809 11.766 -2.213 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.936 12.506 -3.918 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.460 12.521 -1.960 1.00 0.00 H new ATOM 52 N ALA A 4 13.617 7.754 -4.946 1.00 0.00 N ATOM 53 CA ALA A 4 12.804 6.806 -4.131 1.00 0.00 C ATOM 54 C ALA A 4 11.668 7.552 -3.427 1.00 0.00 C ATOM 55 O ALA A 4 11.748 8.740 -3.186 1.00 0.00 O ATOM 56 CB ALA A 4 13.780 6.224 -3.110 1.00 0.00 C ATOM 0 H ALA A 4 14.622 7.723 -4.772 1.00 0.00 H new ATOM 0 HA ALA A 4 12.342 6.029 -4.740 1.00 0.00 H new ATOM 0 HB1 ALA A 4 13.256 5.514 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 4 14.590 5.714 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 4 14.191 7.028 -2.500 1.00 0.00 H new ATOM 62 N GLY A 5 10.611 6.863 -3.094 1.00 0.00 N ATOM 63 CA GLY A 5 9.471 7.531 -2.404 1.00 0.00 C ATOM 64 C GLY A 5 8.299 7.675 -3.377 1.00 0.00 C ATOM 65 O GLY A 5 8.465 8.089 -4.507 1.00 0.00 O ATOM 0 H GLY A 5 10.487 5.866 -3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.166 6.948 -1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.777 8.511 -2.039 1.00 0.00 H new ATOM 69 N GLY A 6 7.115 7.336 -2.947 1.00 0.00 N ATOM 70 CA GLY A 6 5.935 7.452 -3.848 1.00 0.00 C ATOM 71 C GLY A 6 5.201 6.112 -3.902 1.00 0.00 C ATOM 72 O GLY A 6 5.806 5.059 -3.874 1.00 0.00 O ATOM 0 H GLY A 6 6.914 6.984 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.264 8.232 -3.488 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.255 7.744 -4.848 1.00 0.00 H new ATOM 76 N CYS A 7 3.899 6.142 -3.981 1.00 0.00 N ATOM 77 CA CYS A 7 3.124 4.869 -4.038 1.00 0.00 C ATOM 78 C CYS A 7 2.112 4.920 -5.187 1.00 0.00 C ATOM 79 O CYS A 7 2.019 5.900 -5.897 1.00 0.00 O ATOM 80 CB CYS A 7 2.405 4.782 -2.692 1.00 0.00 C ATOM 81 SG CYS A 7 3.621 4.560 -1.370 1.00 0.00 S ATOM 0 H CYS A 7 3.338 6.993 -4.009 1.00 0.00 H new ATOM 0 HA CYS A 7 3.762 4.003 -4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.825 5.688 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.701 3.949 -2.697 1.00 0.00 H new ATOM 86 N ALA A 8 1.353 3.874 -5.377 1.00 0.00 N ATOM 87 CA ALA A 8 0.351 3.876 -6.481 1.00 0.00 C ATOM 88 C ALA A 8 -0.989 4.426 -5.983 1.00 0.00 C ATOM 89 O ALA A 8 -1.086 4.960 -4.897 1.00 0.00 O ATOM 90 CB ALA A 8 0.212 2.413 -6.904 1.00 0.00 C ATOM 0 H ALA A 8 1.383 3.022 -4.818 1.00 0.00 H new ATOM 0 HA ALA A 8 0.661 4.508 -7.313 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.512 2.336 -7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.178 2.039 -7.242 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.130 1.820 -6.056 1.00 0.00 H new ATOM 96 N THR A 9 -2.018 4.306 -6.778 1.00 0.00 N ATOM 97 CA THR A 9 -3.360 4.827 -6.371 1.00 0.00 C ATOM 98 C THR A 9 -3.653 4.512 -4.897 1.00 0.00 C ATOM 99 O THR A 9 -3.203 5.205 -4.006 1.00 0.00 O ATOM 100 CB THR A 9 -4.363 4.120 -7.291 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.653 4.161 -6.697 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.947 2.661 -7.502 1.00 0.00 C ATOM 0 H THR A 9 -1.989 3.867 -7.698 1.00 0.00 H new ATOM 0 HA THR A 9 -3.416 5.911 -6.465 1.00 0.00 H new ATOM 0 HB THR A 9 -4.382 4.627 -8.256 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.297 3.712 -7.283 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.666 2.169 -8.157 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.958 2.627 -7.959 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.921 2.148 -6.541 1.00 0.00 H new ATOM 110 N GLY A 10 -4.415 3.484 -4.627 1.00 0.00 N ATOM 111 CA GLY A 10 -4.736 3.150 -3.211 1.00 0.00 C ATOM 112 C GLY A 10 -3.638 2.258 -2.632 1.00 0.00 C ATOM 113 O GLY A 10 -3.904 1.195 -2.112 1.00 0.00 O ATOM 0 H GLY A 10 -4.827 2.864 -5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.824 4.063 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.698 2.641 -3.156 1.00 0.00 H new ATOM 117 N PHE A 11 -2.407 2.687 -2.714 1.00 0.00 N ATOM 118 CA PHE A 11 -1.286 1.897 -2.185 1.00 0.00 C ATOM 119 C PHE A 11 -0.919 2.424 -0.793 1.00 0.00 C ATOM 120 O PHE A 11 -0.519 3.561 -0.638 1.00 0.00 O ATOM 121 CB PHE A 11 -0.177 2.202 -3.179 1.00 0.00 C ATOM 122 CG PHE A 11 0.015 1.063 -4.165 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.018 0.704 -5.042 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.240 0.387 -4.227 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.820 -0.323 -5.976 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.432 -0.643 -5.155 1.00 0.00 C ATOM 127 CZ PHE A 11 0.402 -0.998 -6.030 1.00 0.00 C ATOM 0 H PHE A 11 -2.137 3.575 -3.138 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.489 0.831 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.414 3.118 -3.721 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.755 2.381 -2.643 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.967 1.219 -4.998 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.040 0.662 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.615 -0.593 -6.656 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.377 -1.164 -5.195 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.550 -1.792 -6.746 1.00 0.00 H new ATOM 137 N MET A 12 -1.064 1.619 0.220 1.00 0.00 N ATOM 138 CA MET A 12 -0.738 2.090 1.595 1.00 0.00 C ATOM 139 C MET A 12 0.656 1.612 2.007 1.00 0.00 C ATOM 140 O MET A 12 0.966 0.439 1.947 1.00 0.00 O ATOM 141 CB MET A 12 -1.811 1.462 2.485 1.00 0.00 C ATOM 142 CG MET A 12 -2.358 2.517 3.449 1.00 0.00 C ATOM 143 SD MET A 12 -3.535 1.742 4.586 1.00 0.00 S ATOM 144 CE MET A 12 -2.385 1.480 5.958 1.00 0.00 C ATOM 0 H MET A 12 -1.394 0.656 0.157 1.00 0.00 H new ATOM 0 HA MET A 12 -0.728 3.177 1.670 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.618 1.061 1.872 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.391 0.626 3.044 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.541 2.972 4.009 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.847 3.316 2.892 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.909 1.003 6.786 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.566 0.840 5.629 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.986 2.440 6.286 1.00 0.00 H new ATOM 154 N ARG A 13 1.501 2.517 2.422 1.00 0.00 N ATOM 155 CA ARG A 13 2.878 2.123 2.835 1.00 0.00 C ATOM 156 C ARG A 13 2.829 0.916 3.777 1.00 0.00 C ATOM 157 O ARG A 13 2.157 0.932 4.789 1.00 0.00 O ATOM 158 CB ARG A 13 3.442 3.349 3.557 1.00 0.00 C ATOM 159 CG ARG A 13 4.906 3.547 3.158 1.00 0.00 C ATOM 160 CD ARG A 13 5.010 3.646 1.635 1.00 0.00 C ATOM 161 NE ARG A 13 5.859 4.844 1.386 1.00 0.00 N ATOM 162 CZ ARG A 13 7.139 4.705 1.168 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.943 4.438 2.161 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.614 4.831 -0.040 1.00 0.00 N ATOM 0 H ARG A 13 1.296 3.514 2.493 1.00 0.00 H new ATOM 0 HA ARG A 13 3.495 1.832 1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.861 4.235 3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.363 3.217 4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.301 4.452 3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.509 2.715 3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.459 2.748 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.027 3.757 1.178 1.00 0.00 H new ATOM 0 HE ARG A 13 5.440 5.774 1.386 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.571 4.338 3.106 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.943 4.329 1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.985 5.038 -0.816 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.614 4.722 -0.209 1.00 0.00 H new ATOM 178 N THR A 14 3.537 -0.132 3.450 1.00 0.00 N ATOM 179 CA THR A 14 3.532 -1.341 4.321 1.00 0.00 C ATOM 180 C THR A 14 4.644 -1.242 5.368 1.00 0.00 C ATOM 181 O THR A 14 5.691 -0.677 5.124 1.00 0.00 O ATOM 182 CB THR A 14 3.790 -2.510 3.370 1.00 0.00 C ATOM 183 OG1 THR A 14 3.288 -2.188 2.080 1.00 0.00 O ATOM 184 CG2 THR A 14 3.086 -3.760 3.896 1.00 0.00 C ATOM 0 H THR A 14 4.119 -0.202 2.616 1.00 0.00 H new ATOM 0 HA THR A 14 2.595 -1.457 4.866 1.00 0.00 H new ATOM 0 HB THR A 14 4.862 -2.699 3.306 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.716 -2.761 1.410 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.270 -4.594 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.471 -4.005 4.886 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.014 -3.574 3.960 1.00 0.00 H new ATOM 192 N ALA A 15 4.417 -1.785 6.534 1.00 0.00 N ATOM 193 CA ALA A 15 5.451 -1.725 7.610 1.00 0.00 C ATOM 194 C ALA A 15 6.840 -2.031 7.043 1.00 0.00 C ATOM 195 O ALA A 15 7.840 -1.551 7.539 1.00 0.00 O ATOM 196 CB ALA A 15 5.033 -2.799 8.614 1.00 0.00 C ATOM 0 H ALA A 15 3.557 -2.270 6.789 1.00 0.00 H new ATOM 0 HA ALA A 15 5.513 -0.736 8.065 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.744 -2.821 9.440 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.038 -2.572 8.997 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.019 -3.771 8.122 1.00 0.00 H new ATOM 202 N ASP A 16 6.913 -2.822 6.010 1.00 0.00 N ATOM 203 CA ASP A 16 8.243 -3.151 5.419 1.00 0.00 C ATOM 204 C ASP A 16 8.827 -1.919 4.723 1.00 0.00 C ATOM 205 O ASP A 16 9.972 -1.904 4.322 1.00 0.00 O ATOM 206 CB ASP A 16 7.964 -4.262 4.404 1.00 0.00 C ATOM 207 CG ASP A 16 6.959 -3.764 3.365 1.00 0.00 C ATOM 208 OD1 ASP A 16 6.939 -2.570 3.112 1.00 0.00 O ATOM 209 OD2 ASP A 16 6.226 -4.585 2.838 1.00 0.00 O ATOM 0 H ASP A 16 6.113 -3.255 5.549 1.00 0.00 H new ATOM 0 HA ASP A 16 8.966 -3.464 6.173 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.890 -4.563 3.914 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.571 -5.143 4.912 1.00 0.00 H new ATOM 214 N GLY A 17 8.043 -0.886 4.580 1.00 0.00 N ATOM 215 CA GLY A 17 8.546 0.346 3.911 1.00 0.00 C ATOM 216 C GLY A 17 8.275 0.257 2.409 1.00 0.00 C ATOM 217 O GLY A 17 9.143 0.513 1.598 1.00 0.00 O ATOM 0 H GLY A 17 7.075 -0.842 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.056 1.225 4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.615 0.461 4.092 1.00 0.00 H new ATOM 221 N ARG A 18 7.078 -0.103 2.028 1.00 0.00 N ATOM 222 CA ARG A 18 6.763 -0.204 0.572 1.00 0.00 C ATOM 223 C ARG A 18 5.310 0.195 0.306 1.00 0.00 C ATOM 224 O ARG A 18 4.498 0.258 1.204 1.00 0.00 O ATOM 225 CB ARG A 18 6.986 -1.672 0.213 1.00 0.00 C ATOM 226 CG ARG A 18 8.458 -1.892 -0.139 1.00 0.00 C ATOM 227 CD ARG A 18 8.749 -3.392 -0.214 1.00 0.00 C ATOM 228 NE ARG A 18 9.180 -3.629 -1.619 1.00 0.00 N ATOM 229 CZ ARG A 18 10.432 -3.469 -1.955 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.927 -2.266 -2.073 1.00 0.00 N ATOM 231 NH2 ARG A 18 11.189 -4.509 -2.170 1.00 0.00 N ATOM 0 H ARG A 18 6.308 -0.330 2.658 1.00 0.00 H new ATOM 0 HA ARG A 18 7.387 0.462 -0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.702 -2.310 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.354 -1.952 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.689 -1.418 -1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.096 -1.425 0.611 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.528 -3.679 0.492 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.864 -3.979 0.032 1.00 0.00 H new ATOM 0 HE ARG A 18 8.497 -3.917 -2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.336 -1.452 -1.903 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.905 -2.140 -2.335 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.803 -5.449 -2.076 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.167 -4.383 -2.432 1.00 0.00 H new ATOM 245 N CYS A 19 4.983 0.464 -0.927 1.00 0.00 N ATOM 246 CA CYS A 19 3.595 0.861 -1.274 1.00 0.00 C ATOM 247 C CYS A 19 2.758 -0.378 -1.617 1.00 0.00 C ATOM 248 O CYS A 19 3.051 -1.097 -2.553 1.00 0.00 O ATOM 249 CB CYS A 19 3.774 1.755 -2.495 1.00 0.00 C ATOM 250 SG CYS A 19 4.867 3.135 -2.075 1.00 0.00 S ATOM 0 H CYS A 19 5.628 0.424 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 19 3.073 1.364 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.195 1.181 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.807 2.131 -2.829 1.00 0.00 H new ATOM 255 N LYS A 20 1.720 -0.633 -0.868 1.00 0.00 N ATOM 256 CA LYS A 20 0.865 -1.824 -1.150 1.00 0.00 C ATOM 257 C LYS A 20 -0.594 -1.390 -1.333 1.00 0.00 C ATOM 258 O LYS A 20 -1.142 -0.704 -0.497 1.00 0.00 O ATOM 259 CB LYS A 20 1.006 -2.716 0.085 1.00 0.00 C ATOM 260 CG LYS A 20 1.907 -3.909 -0.242 1.00 0.00 C ATOM 261 CD LYS A 20 1.225 -4.801 -1.281 1.00 0.00 C ATOM 262 CE LYS A 20 2.045 -4.800 -2.574 1.00 0.00 C ATOM 263 NZ LYS A 20 2.385 -6.230 -2.814 1.00 0.00 N ATOM 0 H LYS A 20 1.426 -0.068 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 20 1.163 -2.342 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.428 -2.145 0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.025 -3.066 0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.866 -3.559 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.113 -4.480 0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.132 -5.817 -0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.215 -4.441 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.473 -4.385 -3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.944 -4.192 -2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.948 -6.312 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.935 -6.596 -2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.510 -6.783 -2.915 1.00 0.00 H new ATOM 277 N PRO A 21 -1.175 -1.808 -2.425 1.00 0.00 N ATOM 278 CA PRO A 21 -2.580 -1.454 -2.716 1.00 0.00 C ATOM 279 C PRO A 21 -3.557 -2.215 -1.824 1.00 0.00 C ATOM 280 O PRO A 21 -3.435 -3.403 -1.602 1.00 0.00 O ATOM 281 CB PRO A 21 -2.756 -1.805 -4.187 1.00 0.00 C ATOM 282 CG PRO A 21 -1.684 -2.803 -4.496 1.00 0.00 C ATOM 283 CD PRO A 21 -0.587 -2.647 -3.470 1.00 0.00 C ATOM 0 HA PRO A 21 -2.791 -0.404 -2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.745 -2.222 -4.374 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.659 -0.919 -4.815 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.088 -3.815 -4.471 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.292 -2.641 -5.500 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.275 -3.613 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.297 -2.179 -3.903 1.00 0.00 H new ATOM 291 N THR A 22 -4.523 -1.510 -1.310 1.00 0.00 N ATOM 292 CA THR A 22 -5.534 -2.134 -0.415 1.00 0.00 C ATOM 293 C THR A 22 -6.478 -3.026 -1.225 1.00 0.00 C ATOM 294 O THR A 22 -7.210 -3.828 -0.680 1.00 0.00 O ATOM 295 CB THR A 22 -6.292 -0.946 0.188 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.196 -0.430 -0.780 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.300 0.151 0.593 1.00 0.00 C ATOM 0 H THR A 22 -4.657 -0.512 -1.475 1.00 0.00 H new ATOM 0 HA THR A 22 -5.086 -2.769 0.350 1.00 0.00 H new ATOM 0 HB THR A 22 -6.842 -1.276 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.685 0.329 -0.399 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.844 0.993 1.021 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.603 -0.244 1.332 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.748 0.484 -0.286 1.00 0.00 H new ATOM 305 N PHE A 23 -6.468 -2.892 -2.523 1.00 0.00 N ATOM 306 CA PHE A 23 -7.364 -3.733 -3.368 1.00 0.00 C ATOM 307 C PHE A 23 -6.545 -4.487 -4.419 1.00 0.00 C ATOM 308 O PHE A 23 -7.115 -4.851 -5.435 1.00 0.00 O ATOM 309 CB PHE A 23 -8.318 -2.744 -4.037 1.00 0.00 C ATOM 310 CG PHE A 23 -9.573 -2.618 -3.206 1.00 0.00 C ATOM 311 CD1 PHE A 23 -10.482 -3.682 -3.147 1.00 0.00 C ATOM 312 CD2 PHE A 23 -9.829 -1.440 -2.495 1.00 0.00 C ATOM 313 CE1 PHE A 23 -11.645 -3.567 -2.376 1.00 0.00 C ATOM 314 CE2 PHE A 23 -10.992 -1.325 -1.724 1.00 0.00 C ATOM 315 CZ PHE A 23 -11.901 -2.389 -1.665 1.00 0.00 C ATOM 316 OXT PHE A 23 -5.365 -4.688 -4.190 1.00 0.00 O ATOM 0 H PHE A 23 -5.878 -2.236 -3.035 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.898 -4.484 -2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -7.837 -1.771 -4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -8.567 -3.085 -5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.286 -4.591 -3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.129 -0.619 -2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -12.345 -4.388 -2.330 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -11.188 -0.416 -1.175 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.799 -2.300 -1.071 1.00 0.00 H new TER 326 PHE A 23