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= -0.424 K(o=-0.42,f=-3.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.666 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.623 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 85:sc= 0.152 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 17.052 11.285 7.105 1.00 0.00 N ATOM 2 CA GLU A 1 15.621 11.472 7.483 1.00 0.00 C ATOM 3 C GLU A 1 14.787 11.806 6.244 1.00 0.00 C ATOM 4 O GLU A 1 15.131 12.675 5.467 1.00 0.00 O ATOM 5 CB GLU A 1 15.619 12.646 8.464 1.00 0.00 C ATOM 6 CG GLU A 1 14.204 12.857 9.007 1.00 0.00 C ATOM 7 CD GLU A 1 13.667 14.205 8.521 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.084 14.638 7.460 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.848 14.780 9.219 1.00 0.00 O ATOM 0 H1 GLU A 1 17.609 11.059 7.954 1.00 0.00 H new ATOM 0 H2 GLU A 1 17.131 10.506 6.421 1.00 0.00 H new ATOM 0 H3 GLU A 1 17.415 12.160 6.676 1.00 0.00 H new ATOM 0 HA GLU A 1 15.190 10.573 7.924 1.00 0.00 H new ATOM 0 HB2 GLU A 1 16.309 12.449 9.285 1.00 0.00 H new ATOM 0 HB3 GLU A 1 15.967 13.551 7.965 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.551 12.051 8.672 1.00 0.00 H new ATOM 0 HG3 GLU A 1 14.213 12.828 10.097 1.00 0.00 H new ATOM 18 N ASN A 2 13.691 11.123 6.051 1.00 0.00 N ATOM 19 CA ASN A 2 12.839 11.402 4.860 1.00 0.00 C ATOM 20 C ASN A 2 11.398 10.957 5.124 1.00 0.00 C ATOM 21 O ASN A 2 11.114 9.783 5.258 1.00 0.00 O ATOM 22 CB ASN A 2 13.454 10.578 3.730 1.00 0.00 C ATOM 23 CG ASN A 2 13.933 11.513 2.617 1.00 0.00 C ATOM 24 OD1 ASN A 2 13.723 12.707 2.679 1.00 0.00 O ATOM 25 ND2 ASN A 2 14.573 11.015 1.595 1.00 0.00 N ATOM 0 H ASN A 2 13.349 10.385 6.666 1.00 0.00 H new ATOM 0 HA ASN A 2 12.805 12.464 4.618 1.00 0.00 H new ATOM 0 HB2 ASN A 2 14.289 9.989 4.109 1.00 0.00 H new ATOM 0 HB3 ASN A 2 12.720 9.875 3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 2 14.897 11.629 0.848 1.00 0.00 H new ATOM 0 HD22 ASN A 2 14.749 10.012 1.543 1.00 0.00 H new ATOM 32 N PHE A 3 10.485 11.886 5.199 1.00 0.00 N ATOM 33 CA PHE A 3 9.063 11.515 5.451 1.00 0.00 C ATOM 34 C PHE A 3 8.153 12.174 4.412 1.00 0.00 C ATOM 35 O PHE A 3 8.174 13.375 4.227 1.00 0.00 O ATOM 36 CB PHE A 3 8.755 12.048 6.851 1.00 0.00 C ATOM 37 CG PHE A 3 8.020 10.992 7.642 1.00 0.00 C ATOM 38 CD1 PHE A 3 6.803 10.485 7.170 1.00 0.00 C ATOM 39 CD2 PHE A 3 8.556 10.518 8.845 1.00 0.00 C ATOM 40 CE1 PHE A 3 6.122 9.505 7.902 1.00 0.00 C ATOM 41 CE2 PHE A 3 7.874 9.538 9.577 1.00 0.00 C ATOM 42 CZ PHE A 3 6.658 9.030 9.105 1.00 0.00 C ATOM 0 H PHE A 3 10.662 12.885 5.097 1.00 0.00 H new ATOM 0 HA PHE A 3 8.898 10.440 5.380 1.00 0.00 H new ATOM 0 HB2 PHE A 3 9.680 12.320 7.360 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.151 12.953 6.782 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.390 10.850 6.241 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.495 10.908 9.209 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.183 9.115 7.538 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.287 9.174 10.506 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.134 8.272 9.668 1.00 0.00 H new ATOM 52 N ALA A 4 7.352 11.400 3.733 1.00 0.00 N ATOM 53 CA ALA A 4 6.442 11.983 2.706 1.00 0.00 C ATOM 54 C ALA A 4 5.470 10.918 2.189 1.00 0.00 C ATOM 55 O ALA A 4 4.415 10.703 2.754 1.00 0.00 O ATOM 56 CB ALA A 4 7.366 12.462 1.585 1.00 0.00 C ATOM 0 H ALA A 4 7.288 10.388 3.845 1.00 0.00 H new ATOM 0 HA ALA A 4 5.834 12.794 3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.770 12.906 0.787 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.059 13.206 1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.928 11.616 1.190 1.00 0.00 H new ATOM 62 N GLY A 5 5.811 10.249 1.121 1.00 0.00 N ATOM 63 CA GLY A 5 4.903 9.201 0.575 1.00 0.00 C ATOM 64 C GLY A 5 5.520 8.592 -0.685 1.00 0.00 C ATOM 65 O GLY A 5 6.657 8.166 -0.688 1.00 0.00 O ATOM 0 H GLY A 5 6.679 10.383 0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.737 8.425 1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.930 9.634 0.343 1.00 0.00 H new ATOM 69 N GLY A 6 4.777 8.548 -1.758 1.00 0.00 N ATOM 70 CA GLY A 6 5.322 7.966 -3.017 1.00 0.00 C ATOM 71 C GLY A 6 4.798 6.541 -3.190 1.00 0.00 C ATOM 72 O GLY A 6 5.501 5.579 -2.951 1.00 0.00 O ATOM 0 H GLY A 6 3.818 8.890 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.029 8.578 -3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.412 7.963 -2.987 1.00 0.00 H new ATOM 76 N CYS A 7 3.569 6.396 -3.605 1.00 0.00 N ATOM 77 CA CYS A 7 2.999 5.030 -3.793 1.00 0.00 C ATOM 78 C CYS A 7 2.035 5.023 -4.983 1.00 0.00 C ATOM 79 O CYS A 7 1.847 6.022 -5.647 1.00 0.00 O ATOM 80 CB CYS A 7 2.249 4.733 -2.494 1.00 0.00 C ATOM 81 SG CYS A 7 3.439 4.444 -1.160 1.00 0.00 S ATOM 0 H CYS A 7 2.934 7.164 -3.822 1.00 0.00 H new ATOM 0 HA CYS A 7 3.767 4.284 -4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.597 5.569 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.611 3.859 -2.622 1.00 0.00 H new ATOM 86 N ALA A 8 1.421 3.904 -5.259 1.00 0.00 N ATOM 87 CA ALA A 8 0.472 3.841 -6.407 1.00 0.00 C ATOM 88 C ALA A 8 -0.897 4.392 -5.994 1.00 0.00 C ATOM 89 O ALA A 8 -1.059 4.939 -4.922 1.00 0.00 O ATOM 90 CB ALA A 8 0.373 2.359 -6.764 1.00 0.00 C ATOM 0 H ALA A 8 1.535 3.033 -4.741 1.00 0.00 H new ATOM 0 HA ALA A 8 0.810 4.438 -7.254 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.310 2.232 -7.604 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.359 1.984 -7.039 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.001 1.802 -5.905 1.00 0.00 H new ATOM 96 N THR A 9 -1.879 4.255 -6.844 1.00 0.00 N ATOM 97 CA THR A 9 -3.243 4.774 -6.518 1.00 0.00 C ATOM 98 C THR A 9 -3.594 4.520 -5.044 1.00 0.00 C ATOM 99 O THR A 9 -3.225 5.280 -4.172 1.00 0.00 O ATOM 100 CB THR A 9 -4.197 4.013 -7.448 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.508 4.042 -6.901 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.739 2.558 -7.597 1.00 0.00 C ATOM 0 H THR A 9 -1.797 3.804 -7.755 1.00 0.00 H new ATOM 0 HA THR A 9 -3.309 5.852 -6.663 1.00 0.00 H new ATOM 0 HB THR A 9 -4.195 4.488 -8.429 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.120 3.558 -7.494 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.423 2.027 -8.259 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.734 2.534 -8.019 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.733 2.076 -6.619 1.00 0.00 H new ATOM 110 N GLY A 10 -4.313 3.467 -4.756 1.00 0.00 N ATOM 111 CA GLY A 10 -4.685 3.188 -3.339 1.00 0.00 C ATOM 112 C GLY A 10 -3.642 2.266 -2.706 1.00 0.00 C ATOM 113 O GLY A 10 -3.962 1.214 -2.192 1.00 0.00 O ATOM 0 H GLY A 10 -4.657 2.791 -5.438 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.748 4.121 -2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.670 2.723 -3.296 1.00 0.00 H new ATOM 117 N PHE A 11 -2.397 2.656 -2.743 1.00 0.00 N ATOM 118 CA PHE A 11 -1.321 1.834 -2.169 1.00 0.00 C ATOM 119 C PHE A 11 -0.969 2.359 -0.770 1.00 0.00 C ATOM 120 O PHE A 11 -0.576 3.497 -0.608 1.00 0.00 O ATOM 121 CB PHE A 11 -0.178 2.097 -3.135 1.00 0.00 C ATOM 122 CG PHE A 11 -0.009 0.961 -4.128 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.074 0.577 -4.958 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.230 0.318 -4.253 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.895 -0.446 -5.899 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.406 -0.698 -5.199 1.00 0.00 C ATOM 127 CZ PHE A 11 0.343 -1.080 -6.022 1.00 0.00 C ATOM 0 H PHE A 11 -2.084 3.533 -3.160 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.567 0.778 -2.056 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.363 3.026 -3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.748 2.232 -2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.031 1.070 -4.871 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.053 0.608 -3.616 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.718 -0.745 -6.531 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.364 -1.187 -5.293 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.479 -1.864 -6.752 1.00 0.00 H new ATOM 137 N MET A 12 -1.111 1.547 0.241 1.00 0.00 N ATOM 138 CA MET A 12 -0.787 2.011 1.620 1.00 0.00 C ATOM 139 C MET A 12 0.609 1.534 2.025 1.00 0.00 C ATOM 140 O MET A 12 0.894 0.352 2.033 1.00 0.00 O ATOM 141 CB MET A 12 -1.849 1.368 2.512 1.00 0.00 C ATOM 142 CG MET A 12 -2.213 2.326 3.647 1.00 0.00 C ATOM 143 SD MET A 12 -3.630 1.669 4.560 1.00 0.00 S ATOM 144 CE MET A 12 -2.815 1.521 6.169 1.00 0.00 C ATOM 0 H MET A 12 -1.437 0.583 0.172 1.00 0.00 H new ATOM 0 HA MET A 12 -0.787 3.098 1.700 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.736 1.130 1.925 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.475 0.429 2.921 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.363 2.453 4.317 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.451 3.310 3.244 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.521 1.126 6.899 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.964 0.846 6.085 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.469 2.502 6.493 1.00 0.00 H new ATOM 154 N ARG A 13 1.480 2.444 2.358 1.00 0.00 N ATOM 155 CA ARG A 13 2.858 2.045 2.760 1.00 0.00 C ATOM 156 C ARG A 13 2.807 0.877 3.749 1.00 0.00 C ATOM 157 O ARG A 13 2.127 0.930 4.754 1.00 0.00 O ATOM 158 CB ARG A 13 3.450 3.285 3.429 1.00 0.00 C ATOM 159 CG ARG A 13 3.934 4.260 2.355 1.00 0.00 C ATOM 160 CD ARG A 13 5.272 3.777 1.791 1.00 0.00 C ATOM 161 NE ARG A 13 6.228 4.883 2.072 1.00 0.00 N ATOM 162 CZ ARG A 13 7.462 4.612 2.402 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.752 4.285 3.631 1.00 0.00 N ATOM 164 NH2 ARG A 13 8.405 4.667 1.501 1.00 0.00 N ATOM 0 H ARG A 13 1.298 3.448 2.369 1.00 0.00 H new ATOM 0 HA ARG A 13 3.454 1.714 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.701 3.764 4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.279 3.001 4.078 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.196 4.333 1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.045 5.258 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.590 2.850 2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.201 3.578 0.722 1.00 0.00 H new ATOM 0 HE ARG A 13 5.919 5.853 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.015 4.241 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.716 4.073 3.888 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.178 4.922 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.369 4.455 1.758 1.00 0.00 H new ATOM 178 N THR A 14 3.525 -0.176 3.472 1.00 0.00 N ATOM 179 CA THR A 14 3.520 -1.346 4.396 1.00 0.00 C ATOM 180 C THR A 14 4.658 -1.213 5.411 1.00 0.00 C ATOM 181 O THR A 14 5.712 -0.690 5.106 1.00 0.00 O ATOM 182 CB THR A 14 3.738 -2.564 3.499 1.00 0.00 C ATOM 183 OG1 THR A 14 4.363 -2.154 2.290 1.00 0.00 O ATOM 184 CG2 THR A 14 2.390 -3.215 3.184 1.00 0.00 C ATOM 0 H THR A 14 4.115 -0.277 2.646 1.00 0.00 H new ATOM 0 HA THR A 14 2.592 -1.424 4.963 1.00 0.00 H new ATOM 0 HB THR A 14 4.376 -3.284 4.012 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.505 -2.934 1.714 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.546 -4.084 2.544 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.912 -3.529 4.112 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.750 -2.497 2.671 1.00 0.00 H new ATOM 192 N ALA A 15 4.452 -1.678 6.614 1.00 0.00 N ATOM 193 CA ALA A 15 5.520 -1.576 7.651 1.00 0.00 C ATOM 194 C ALA A 15 6.884 -1.929 7.053 1.00 0.00 C ATOM 195 O ALA A 15 7.911 -1.469 7.513 1.00 0.00 O ATOM 196 CB ALA A 15 5.126 -2.592 8.724 1.00 0.00 C ATOM 0 H ALA A 15 3.589 -2.125 6.924 1.00 0.00 H new ATOM 0 HA ALA A 15 5.606 -0.567 8.053 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.864 -2.579 9.526 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.147 -2.334 9.128 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.086 -3.589 8.284 1.00 0.00 H new ATOM 202 N ASP A 16 6.906 -2.739 6.031 1.00 0.00 N ATOM 203 CA ASP A 16 8.208 -3.116 5.408 1.00 0.00 C ATOM 204 C ASP A 16 8.809 -1.911 4.680 1.00 0.00 C ATOM 205 O ASP A 16 9.945 -1.933 4.250 1.00 0.00 O ATOM 206 CB ASP A 16 7.869 -4.227 4.415 1.00 0.00 C ATOM 207 CG ASP A 16 7.264 -5.415 5.167 1.00 0.00 C ATOM 208 OD1 ASP A 16 6.920 -5.246 6.325 1.00 0.00 O ATOM 209 OD2 ASP A 16 7.155 -6.474 4.570 1.00 0.00 O ATOM 0 H ASP A 16 6.081 -3.156 5.600 1.00 0.00 H new ATOM 0 HA ASP A 16 8.940 -3.442 6.146 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.166 -3.860 3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.767 -4.539 3.882 1.00 0.00 H new ATOM 214 N GLY A 17 8.051 -0.859 4.538 1.00 0.00 N ATOM 215 CA GLY A 17 8.570 0.348 3.840 1.00 0.00 C ATOM 216 C GLY A 17 8.279 0.235 2.344 1.00 0.00 C ATOM 217 O GLY A 17 9.117 0.530 1.515 1.00 0.00 O ATOM 0 H GLY A 17 7.092 -0.784 4.877 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.102 1.245 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.643 0.445 4.007 1.00 0.00 H new ATOM 221 N ARG A 18 7.098 -0.193 1.987 1.00 0.00 N ATOM 222 CA ARG A 18 6.764 -0.325 0.539 1.00 0.00 C ATOM 223 C ARG A 18 5.310 0.074 0.281 1.00 0.00 C ATOM 224 O ARG A 18 4.494 0.109 1.180 1.00 0.00 O ATOM 225 CB ARG A 18 6.981 -1.800 0.209 1.00 0.00 C ATOM 226 CG ARG A 18 8.480 -2.096 0.151 1.00 0.00 C ATOM 227 CD ARG A 18 8.699 -3.602 -0.014 1.00 0.00 C ATOM 228 NE ARG A 18 8.680 -3.833 -1.485 1.00 0.00 N ATOM 229 CZ ARG A 18 8.673 -5.052 -1.953 1.00 0.00 C ATOM 230 NH1 ARG A 18 7.544 -5.689 -2.099 1.00 0.00 N ATOM 231 NH2 ARG A 18 9.797 -5.635 -2.272 1.00 0.00 N ATOM 0 H ARG A 18 6.353 -0.456 2.632 1.00 0.00 H new ATOM 0 HA ARG A 18 7.381 0.326 -0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.505 -2.426 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.515 -2.042 -0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.935 -1.559 -0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.966 -1.745 1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.648 -3.913 0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.916 -4.172 0.486 1.00 0.00 H new ATOM 0 HE ARG A 18 8.672 -3.040 -2.126 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.666 -5.235 -1.848 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.539 -6.641 -2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.680 -5.138 -2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.792 -6.587 -2.638 1.00 0.00 H new ATOM 245 N CYS A 19 4.984 0.376 -0.946 1.00 0.00 N ATOM 246 CA CYS A 19 3.593 0.777 -1.282 1.00 0.00 C ATOM 247 C CYS A 19 2.769 -0.444 -1.693 1.00 0.00 C ATOM 248 O CYS A 19 3.123 -1.166 -2.604 1.00 0.00 O ATOM 249 CB CYS A 19 3.763 1.729 -2.460 1.00 0.00 C ATOM 250 SG CYS A 19 4.769 3.143 -1.947 1.00 0.00 S ATOM 0 H CYS A 19 5.630 0.361 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 19 3.069 1.234 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.239 1.213 -3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.789 2.069 -2.811 1.00 0.00 H new ATOM 255 N LYS A 20 1.665 -0.674 -1.037 1.00 0.00 N ATOM 256 CA LYS A 20 0.814 -1.842 -1.400 1.00 0.00 C ATOM 257 C LYS A 20 -0.645 -1.398 -1.526 1.00 0.00 C ATOM 258 O LYS A 20 -1.147 -0.685 -0.688 1.00 0.00 O ATOM 259 CB LYS A 20 0.978 -2.834 -0.249 1.00 0.00 C ATOM 260 CG LYS A 20 1.158 -4.244 -0.817 1.00 0.00 C ATOM 261 CD LYS A 20 1.697 -5.169 0.273 1.00 0.00 C ATOM 262 CE LYS A 20 0.983 -6.519 0.195 1.00 0.00 C ATOM 263 NZ LYS A 20 1.726 -7.288 -0.842 1.00 0.00 N ATOM 0 H LYS A 20 1.316 -0.104 -0.266 1.00 0.00 H new ATOM 0 HA LYS A 20 1.101 -2.285 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.840 -2.562 0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.104 -2.801 0.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.206 -4.621 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.846 -4.222 -1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.771 -5.306 0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.543 -4.720 1.254 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.003 -7.032 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.065 -6.396 -0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.295 -8.228 -0.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.685 -6.779 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.718 -7.395 -0.550 1.00 0.00 H new ATOM 277 N PRO A 21 -1.276 -1.838 -2.576 1.00 0.00 N ATOM 278 CA PRO A 21 -2.687 -1.474 -2.815 1.00 0.00 C ATOM 279 C PRO A 21 -3.621 -2.206 -1.858 1.00 0.00 C ATOM 280 O PRO A 21 -3.635 -3.417 -1.770 1.00 0.00 O ATOM 281 CB PRO A 21 -2.923 -1.846 -4.272 1.00 0.00 C ATOM 282 CG PRO A 21 -1.872 -2.858 -4.609 1.00 0.00 C ATOM 283 CD PRO A 21 -0.744 -2.718 -3.615 1.00 0.00 C ATOM 0 HA PRO A 21 -2.891 -0.419 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.922 -2.258 -4.414 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.844 -0.971 -4.917 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.288 -3.865 -4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.506 -2.702 -5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.454 -3.686 -3.205 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.144 -2.290 -4.081 1.00 0.00 H new ATOM 291 N THR A 22 -4.393 -1.449 -1.130 1.00 0.00 N ATOM 292 CA THR A 22 -5.340 -2.038 -0.144 1.00 0.00 C ATOM 293 C THR A 22 -6.450 -2.813 -0.859 1.00 0.00 C ATOM 294 O THR A 22 -7.052 -3.710 -0.302 1.00 0.00 O ATOM 295 CB THR A 22 -5.920 -0.828 0.596 1.00 0.00 C ATOM 296 OG1 THR A 22 -6.866 -0.178 -0.241 1.00 0.00 O ATOM 297 CG2 THR A 22 -4.797 0.153 0.950 1.00 0.00 C ATOM 0 H THR A 22 -4.408 -0.430 -1.178 1.00 0.00 H new ATOM 0 HA THR A 22 -4.854 -2.745 0.529 1.00 0.00 H new ATOM 0 HB THR A 22 -6.405 -1.164 1.513 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.738 -0.617 -0.152 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.216 1.011 1.476 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.068 -0.344 1.590 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.308 0.491 0.037 1.00 0.00 H new ATOM 305 N PHE A 23 -6.728 -2.476 -2.088 1.00 0.00 N ATOM 306 CA PHE A 23 -7.802 -3.195 -2.831 1.00 0.00 C ATOM 307 C PHE A 23 -7.497 -3.202 -4.331 1.00 0.00 C ATOM 308 O PHE A 23 -8.429 -3.347 -5.104 1.00 0.00 O ATOM 309 CB PHE A 23 -9.078 -2.402 -2.545 1.00 0.00 C ATOM 310 CG PHE A 23 -9.600 -2.764 -1.175 1.00 0.00 C ATOM 311 CD1 PHE A 23 -9.674 -4.108 -0.786 1.00 0.00 C ATOM 312 CD2 PHE A 23 -10.012 -1.757 -0.293 1.00 0.00 C ATOM 313 CE1 PHE A 23 -10.158 -4.444 0.483 1.00 0.00 C ATOM 314 CE2 PHE A 23 -10.496 -2.094 0.977 1.00 0.00 C ATOM 315 CZ PHE A 23 -10.570 -3.437 1.365 1.00 0.00 C ATOM 316 OXT PHE A 23 -6.336 -3.064 -4.680 1.00 0.00 O ATOM 0 H PHE A 23 -6.259 -1.735 -2.610 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.891 -4.237 -2.523 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -8.874 -1.333 -2.597 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -9.831 -2.620 -3.302 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.357 -4.885 -1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.956 -0.721 -0.592 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.214 -5.480 0.783 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -10.812 -1.317 1.658 1.00 0.00 H new ATOM 0 HZ PHE A 23 -10.945 -3.697 2.344 1.00 0.00 H new TER 326 PHE A 23