USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 CYS N :NH3+ -123:sc= -0.508 (180deg=-1.37) USER MOD Single : A 3 MET CE :methyl -162:sc= -0.0612 (180deg=-0.444) USER MOD Single : A 6 SER OG : rot 180:sc=-0.00886 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.577 1.733 0.314 1.00 33.42 N ATOM 2 CA CYS A 1 5.333 1.067 -0.053 1.00 55.42 C ATOM 3 C CYS A 1 5.609 -0.295 -0.682 1.00 23.22 C ATOM 4 O CYS A 1 6.698 -0.542 -1.200 1.00 43.54 O ATOM 5 CB CYS A 1 4.533 1.937 -1.025 1.00 72.14 C ATOM 6 SG CYS A 1 2.776 1.475 -1.163 1.00 60.14 S ATOM 0 H1 CYS A 1 6.564 1.959 1.329 1.00 33.42 H new ATOM 0 H2 CYS A 1 7.380 1.105 0.110 1.00 33.42 H new ATOM 0 H3 CYS A 1 6.676 2.611 -0.235 1.00 33.42 H new ATOM 0 HA CYS A 1 4.749 0.916 0.855 1.00 55.42 H new ATOM 0 HB2 CYS A 1 4.600 2.977 -0.705 1.00 72.14 H new ATOM 0 HB3 CYS A 1 4.992 1.877 -2.012 1.00 72.14 H new ATOM 11 N ASP A 2 4.616 -1.176 -0.632 1.00 22.24 N ATOM 12 CA ASP A 2 4.751 -2.514 -1.197 1.00 43.40 C ATOM 13 C ASP A 2 3.416 -3.251 -1.174 1.00 11.24 C ATOM 14 O ASP A 2 2.461 -2.805 -0.538 1.00 60.21 O ATOM 15 CB ASP A 2 5.803 -3.313 -0.426 1.00 12.23 C ATOM 16 CG ASP A 2 6.310 -4.508 -1.208 1.00 21.21 C ATOM 17 OD1 ASP A 2 6.288 -4.454 -2.456 1.00 21.04 O ATOM 18 OD2 ASP A 2 6.730 -5.498 -0.573 1.00 1.45 O ATOM 0 H ASP A 2 3.709 -0.988 -0.206 1.00 22.24 H new ATOM 0 HA ASP A 2 5.071 -2.413 -2.234 1.00 43.40 H new ATOM 0 HB2 ASP A 2 6.641 -2.661 -0.180 1.00 12.23 H new ATOM 0 HB3 ASP A 2 5.377 -3.654 0.517 1.00 12.23 H new ATOM 23 N MET A 3 3.357 -4.380 -1.872 1.00 20.23 N ATOM 24 CA MET A 3 2.138 -5.179 -1.931 1.00 24.15 C ATOM 25 C MET A 3 1.739 -5.664 -0.541 1.00 34.14 C ATOM 26 O MET A 3 0.564 -5.627 -0.175 1.00 62.43 O ATOM 27 CB MET A 3 2.332 -6.375 -2.865 1.00 32.13 C ATOM 28 CG MET A 3 1.920 -6.097 -4.301 1.00 52.13 C ATOM 29 SD MET A 3 1.723 -7.604 -5.272 1.00 2.24 S ATOM 30 CE MET A 3 3.201 -8.502 -4.805 1.00 71.12 C ATOM 0 H MET A 3 4.138 -4.762 -2.405 1.00 20.23 H new ATOM 0 HA MET A 3 1.338 -4.549 -2.320 1.00 24.15 H new ATOM 0 HB2 MET A 3 3.380 -6.673 -2.848 1.00 32.13 H new ATOM 0 HB3 MET A 3 1.755 -7.219 -2.487 1.00 32.13 H new ATOM 0 HG2 MET A 3 0.982 -5.542 -4.305 1.00 52.13 H new ATOM 0 HG3 MET A 3 2.669 -5.461 -4.773 1.00 52.13 H new ATOM 0 HE1 MET A 3 3.396 -9.287 -5.535 1.00 71.12 H new ATOM 0 HE2 MET A 3 4.048 -7.817 -4.774 1.00 71.12 H new ATOM 0 HE3 MET A 3 3.060 -8.949 -3.821 1.00 71.12 H new ATOM 40 N GLU A 4 2.723 -6.118 0.229 1.00 61.12 N ATOM 41 CA GLU A 4 2.472 -6.611 1.578 1.00 72.31 C ATOM 42 C GLU A 4 2.665 -5.502 2.608 1.00 43.24 C ATOM 43 O GLU A 4 1.904 -5.392 3.569 1.00 42.21 O ATOM 44 CB GLU A 4 3.400 -7.785 1.897 1.00 74.53 C ATOM 45 CG GLU A 4 3.012 -8.543 3.155 1.00 21.05 C ATOM 46 CD GLU A 4 3.930 -9.717 3.436 1.00 43.21 C ATOM 47 OE1 GLU A 4 4.105 -10.561 2.532 1.00 24.25 O ATOM 48 OE2 GLU A 4 4.473 -9.791 4.558 1.00 62.32 O ATOM 0 H GLU A 4 3.701 -6.155 -0.058 1.00 61.12 H new ATOM 0 HA GLU A 4 1.438 -6.951 1.626 1.00 72.31 H new ATOM 0 HB2 GLU A 4 3.402 -8.475 1.053 1.00 74.53 H new ATOM 0 HB3 GLU A 4 4.419 -7.413 2.007 1.00 74.53 H new ATOM 0 HG2 GLU A 4 3.030 -7.861 4.005 1.00 21.05 H new ATOM 0 HG3 GLU A 4 1.988 -8.903 3.056 1.00 21.05 H new ATOM 55 N VAL A 5 3.690 -4.681 2.399 1.00 23.32 N ATOM 56 CA VAL A 5 3.985 -3.580 3.308 1.00 52.21 C ATOM 57 C VAL A 5 3.258 -2.308 2.884 1.00 64.32 C ATOM 58 O VAL A 5 3.433 -1.825 1.765 1.00 75.50 O ATOM 59 CB VAL A 5 5.497 -3.296 3.374 1.00 22.14 C ATOM 60 CG1 VAL A 5 5.795 -2.227 4.414 1.00 11.33 C ATOM 61 CG2 VAL A 5 6.266 -4.574 3.676 1.00 13.33 C ATOM 0 H VAL A 5 4.330 -4.758 1.608 1.00 23.32 H new ATOM 0 HA VAL A 5 3.637 -3.883 4.295 1.00 52.21 H new ATOM 0 HB VAL A 5 5.822 -2.924 2.402 1.00 22.14 H new ATOM 0 HG11 VAL A 5 6.868 -2.040 4.446 1.00 11.33 H new ATOM 0 HG12 VAL A 5 5.274 -1.307 4.150 1.00 11.33 H new ATOM 0 HG13 VAL A 5 5.457 -2.567 5.393 1.00 11.33 H new ATOM 0 HG21 VAL A 5 7.333 -4.355 3.719 1.00 13.33 H new ATOM 0 HG22 VAL A 5 5.939 -4.977 4.635 1.00 13.33 H new ATOM 0 HG23 VAL A 5 6.077 -5.306 2.891 1.00 13.33 H new ATOM 71 N SER A 6 2.444 -1.770 3.786 1.00 53.04 N ATOM 72 CA SER A 6 1.687 -0.555 3.504 1.00 65.40 C ATOM 73 C SER A 6 1.597 0.328 4.745 1.00 51.04 C ATOM 74 O SER A 6 1.995 -0.074 5.838 1.00 30.42 O ATOM 75 CB SER A 6 0.283 -0.907 3.011 1.00 54.25 C ATOM 76 OG SER A 6 0.321 -1.978 2.084 1.00 33.41 O ATOM 0 H SER A 6 2.291 -2.156 4.718 1.00 53.04 H new ATOM 0 HA SER A 6 2.210 -0.003 2.723 1.00 65.40 H new ATOM 0 HB2 SER A 6 -0.346 -1.178 3.859 1.00 54.25 H new ATOM 0 HB3 SER A 6 -0.171 -0.033 2.544 1.00 54.25 H new ATOM 0 HG SER A 6 -0.589 -2.185 1.785 1.00 33.41 H new ATOM 82 N CYS A 7 1.070 1.535 4.566 1.00 23.05 N ATOM 83 CA CYS A 7 0.927 2.478 5.669 1.00 32.54 C ATOM 84 C CYS A 7 -0.425 2.309 6.357 1.00 72.24 C ATOM 85 O CYS A 7 -1.367 1.745 5.799 1.00 20.31 O ATOM 86 CB CYS A 7 1.078 3.913 5.164 1.00 44.54 C ATOM 87 SG CYS A 7 2.798 4.516 5.139 1.00 34.53 S ATOM 0 H CYS A 7 0.735 1.883 3.668 1.00 23.05 H new ATOM 0 HA CYS A 7 1.713 2.271 6.395 1.00 32.54 H new ATOM 0 HB2 CYS A 7 0.667 3.977 4.156 1.00 44.54 H new ATOM 0 HB3 CYS A 7 0.482 4.573 5.794 1.00 44.54 H new ATOM 92 N PRO A 8 -0.525 2.809 7.597 1.00 1.30 N ATOM 93 CA PRO A 8 -1.757 2.727 8.387 1.00 1.22 C ATOM 94 C PRO A 8 -2.862 3.620 7.833 1.00 62.13 C ATOM 95 O PRO A 8 -4.003 3.186 7.675 1.00 70.21 O ATOM 96 CB PRO A 8 -1.323 3.212 9.773 1.00 64.03 C ATOM 97 CG PRO A 8 -0.143 4.085 9.516 1.00 21.21 C ATOM 98 CD PRO A 8 0.557 3.495 8.323 1.00 24.55 C ATOM 0 HA PRO A 8 -2.176 1.721 8.384 1.00 1.22 H new ATOM 0 HB2 PRO A 8 -2.123 3.763 10.268 1.00 64.03 H new ATOM 0 HB3 PRO A 8 -1.063 2.376 10.422 1.00 64.03 H new ATOM 0 HG2 PRO A 8 -0.453 5.111 9.319 1.00 21.21 H new ATOM 0 HG3 PRO A 8 0.518 4.112 10.382 1.00 21.21 H new ATOM 0 HD2 PRO A 8 1.026 4.265 7.711 1.00 24.55 H new ATOM 0 HD3 PRO A 8 1.344 2.802 8.621 1.00 24.55 H new ATOM 106 N ASP A 9 -2.516 4.868 7.538 1.00 5.13 N ATOM 107 CA ASP A 9 -3.478 5.822 7.000 1.00 72.25 C ATOM 108 C ASP A 9 -4.191 5.245 5.780 1.00 22.34 C ATOM 109 O ASP A 9 -5.348 5.568 5.514 1.00 23.43 O ATOM 110 CB ASP A 9 -2.778 7.129 6.625 1.00 13.21 C ATOM 111 CG ASP A 9 -2.436 7.971 7.839 1.00 70.23 C ATOM 112 OD1 ASP A 9 -1.456 7.636 8.536 1.00 24.33 O ATOM 113 OD2 ASP A 9 -3.148 8.965 8.091 1.00 40.25 O ATOM 0 H ASP A 9 -1.576 5.243 7.663 1.00 5.13 H new ATOM 0 HA ASP A 9 -4.221 6.025 7.771 1.00 72.25 H new ATOM 0 HB2 ASP A 9 -1.865 6.904 6.074 1.00 13.21 H new ATOM 0 HB3 ASP A 9 -3.420 7.703 5.957 1.00 13.21 H new ATOM 118 N GLY A 10 -3.491 4.389 5.042 1.00 63.12 N ATOM 119 CA GLY A 10 -4.072 3.782 3.859 1.00 71.50 C ATOM 120 C GLY A 10 -3.870 4.624 2.615 1.00 5.13 C ATOM 121 O GLY A 10 -4.770 4.742 1.783 1.00 24.14 O ATOM 0 H GLY A 10 -2.532 4.105 5.242 1.00 63.12 H new ATOM 0 HA2 GLY A 10 -3.628 2.799 3.704 1.00 71.50 H new ATOM 0 HA3 GLY A 10 -5.139 3.628 4.020 1.00 71.50 H new ATOM 125 N TYR A 11 -2.686 5.213 2.488 1.00 2.23 N ATOM 126 CA TYR A 11 -2.369 6.053 1.339 1.00 34.01 C ATOM 127 C TYR A 11 -1.758 5.226 0.212 1.00 52.20 C ATOM 128 O TYR A 11 -1.582 4.014 0.339 1.00 30.01 O ATOM 129 CB TYR A 11 -1.407 7.170 1.747 1.00 54.13 C ATOM 130 CG TYR A 11 -2.097 8.479 2.060 1.00 61.22 C ATOM 131 CD1 TYR A 11 -2.951 9.074 1.140 1.00 74.34 C ATOM 132 CD2 TYR A 11 -1.893 9.121 3.275 1.00 73.02 C ATOM 133 CE1 TYR A 11 -3.583 10.270 1.421 1.00 72.32 C ATOM 134 CE2 TYR A 11 -2.522 10.316 3.565 1.00 1.32 C ATOM 135 CZ TYR A 11 -3.366 10.887 2.635 1.00 64.20 C ATOM 136 OH TYR A 11 -3.993 12.078 2.920 1.00 44.12 O ATOM 0 H TYR A 11 -1.930 5.124 3.167 1.00 2.23 H new ATOM 0 HA TYR A 11 -3.297 6.496 0.978 1.00 34.01 H new ATOM 0 HB2 TYR A 11 -0.841 6.849 2.621 1.00 54.13 H new ATOM 0 HB3 TYR A 11 -0.688 7.331 0.943 1.00 54.13 H new ATOM 0 HD1 TYR A 11 -3.124 8.593 0.188 1.00 74.34 H new ATOM 0 HD2 TYR A 11 -1.232 8.678 4.005 1.00 73.02 H new ATOM 0 HE1 TYR A 11 -4.243 10.719 0.694 1.00 72.32 H new ATOM 0 HE2 TYR A 11 -2.354 10.801 4.515 1.00 1.32 H new ATOM 0 HH TYR A 11 -3.734 12.378 3.816 1.00 44.12 H new ATOM 146 N THR A 12 -1.435 5.891 -0.893 1.00 53.30 N ATOM 147 CA THR A 12 -0.844 5.220 -2.044 1.00 12.22 C ATOM 148 C THR A 12 0.678 5.212 -1.954 1.00 35.24 C ATOM 149 O THR A 12 1.260 5.827 -1.060 1.00 22.11 O ATOM 150 CB THR A 12 -1.265 5.893 -3.364 1.00 11.01 C ATOM 151 OG1 THR A 12 -0.851 5.092 -4.476 1.00 71.40 O ATOM 152 CG2 THR A 12 -0.658 7.283 -3.480 1.00 54.23 C ATOM 0 H THR A 12 -1.573 6.894 -1.015 1.00 53.30 H new ATOM 0 HA THR A 12 -1.211 4.194 -2.035 1.00 12.22 H new ATOM 0 HB THR A 12 -2.351 5.986 -3.368 1.00 11.01 H new ATOM 0 HG1 THR A 12 -1.124 5.526 -5.311 1.00 71.40 H new ATOM 0 HG21 THR A 12 -0.969 7.739 -4.420 1.00 54.23 H new ATOM 0 HG22 THR A 12 -0.998 7.899 -2.648 1.00 54.23 H new ATOM 0 HG23 THR A 12 0.429 7.208 -3.455 1.00 54.23 H new ATOM 160 N CYS A 13 1.317 4.512 -2.885 1.00 31.24 N ATOM 161 CA CYS A 13 2.772 4.423 -2.911 1.00 11.20 C ATOM 162 C CYS A 13 3.382 5.672 -3.541 1.00 55.21 C ATOM 163 O CYS A 13 2.978 6.094 -4.625 1.00 42.24 O ATOM 164 CB CYS A 13 3.214 3.180 -3.686 1.00 1.14 C ATOM 165 SG CYS A 13 2.366 1.649 -3.181 1.00 20.11 S ATOM 0 H CYS A 13 0.850 3.998 -3.632 1.00 31.24 H new ATOM 0 HA CYS A 13 3.125 4.346 -1.883 1.00 11.20 H new ATOM 0 HB2 CYS A 13 3.039 3.346 -4.749 1.00 1.14 H new ATOM 0 HB3 CYS A 13 4.288 3.047 -3.557 1.00 1.14 H new ATOM 170 N CYS A 14 4.356 6.259 -2.854 1.00 52.22 N ATOM 171 CA CYS A 14 5.022 7.460 -3.345 1.00 21.44 C ATOM 172 C CYS A 14 6.529 7.242 -3.446 1.00 1.53 C ATOM 173 O CYS A 14 7.036 6.172 -3.110 1.00 63.03 O ATOM 174 CB CYS A 14 4.727 8.645 -2.423 1.00 21.40 C ATOM 175 SG CYS A 14 4.396 10.206 -3.302 1.00 24.33 S ATOM 0 H CYS A 14 4.702 5.923 -1.955 1.00 52.22 H new ATOM 0 HA CYS A 14 4.636 7.679 -4.341 1.00 21.44 H new ATOM 0 HB2 CYS A 14 3.866 8.402 -1.800 1.00 21.40 H new ATOM 0 HB3 CYS A 14 5.574 8.790 -1.753 1.00 21.40 H new ATOM 180 N ARG A 15 7.239 8.266 -3.910 1.00 31.32 N ATOM 181 CA ARG A 15 8.687 8.187 -4.056 1.00 24.00 C ATOM 182 C ARG A 15 9.368 9.369 -3.371 1.00 71.42 C ATOM 183 O ARG A 15 8.979 10.521 -3.566 1.00 11.02 O ATOM 184 CB ARG A 15 9.071 8.152 -5.537 1.00 33.25 C ATOM 185 CG ARG A 15 9.102 6.751 -6.125 1.00 34.44 C ATOM 186 CD ARG A 15 9.728 6.742 -7.510 1.00 25.50 C ATOM 187 NE ARG A 15 10.291 5.437 -7.848 1.00 24.14 N ATOM 188 CZ ARG A 15 9.559 4.397 -8.231 1.00 13.31 C ATOM 189 NH1 ARG A 15 8.241 4.509 -8.325 1.00 50.42 N ATOM 190 NH2 ARG A 15 10.144 3.242 -8.521 1.00 42.53 N ATOM 0 H ARG A 15 6.835 9.159 -4.191 1.00 31.32 H new ATOM 0 HA ARG A 15 9.025 7.268 -3.578 1.00 24.00 H new ATOM 0 HB2 ARG A 15 8.363 8.758 -6.102 1.00 33.25 H new ATOM 0 HB3 ARG A 15 10.052 8.610 -5.660 1.00 33.25 H new ATOM 0 HG2 ARG A 15 9.666 6.091 -5.466 1.00 34.44 H new ATOM 0 HG3 ARG A 15 8.088 6.356 -6.180 1.00 34.44 H new ATOM 0 HD2 ARG A 15 8.975 7.015 -8.250 1.00 25.50 H new ATOM 0 HD3 ARG A 15 10.511 7.498 -7.559 1.00 25.50 H new ATOM 0 HE ARG A 15 11.302 5.318 -7.786 1.00 24.14 H new ATOM 0 HH11 ARG A 15 7.787 5.395 -8.103 1.00 50.42 H new ATOM 0 HH12 ARG A 15 7.681 3.709 -8.619 1.00 50.42 H new ATOM 0 HH21 ARG A 15 11.158 3.152 -8.450 1.00 42.53 H new ATOM 0 HH22 ARG A 15 9.580 2.444 -8.815 1.00 42.53 H new ATOM 204 N LEU A 16 10.385 9.075 -2.569 1.00 21.11 N ATOM 205 CA LEU A 16 11.120 10.113 -1.854 1.00 63.33 C ATOM 206 C LEU A 16 12.296 10.617 -2.685 1.00 0.22 C ATOM 207 O LEU A 16 12.994 9.834 -3.328 1.00 50.25 O ATOM 208 CB LEU A 16 11.622 9.578 -0.512 1.00 33.42 C ATOM 209 CG LEU A 16 10.698 9.800 0.686 1.00 22.44 C ATOM 210 CD1 LEU A 16 9.789 8.598 0.889 1.00 31.44 C ATOM 211 CD2 LEU A 16 11.511 10.074 1.943 1.00 25.31 C ATOM 0 H LEU A 16 10.720 8.127 -2.397 1.00 21.11 H new ATOM 0 HA LEU A 16 10.441 10.947 -1.675 1.00 63.33 H new ATOM 0 HB2 LEU A 16 11.801 8.508 -0.614 1.00 33.42 H new ATOM 0 HB3 LEU A 16 12.584 10.043 -0.295 1.00 33.42 H new ATOM 0 HG LEU A 16 10.075 10.671 0.483 1.00 22.44 H new ATOM 0 HD11 LEU A 16 9.139 8.774 1.746 1.00 31.44 H new ATOM 0 HD12 LEU A 16 9.181 8.447 -0.003 1.00 31.44 H new ATOM 0 HD13 LEU A 16 10.395 7.710 1.070 1.00 31.44 H new ATOM 0 HD21 LEU A 16 10.837 10.230 2.785 1.00 25.31 H new ATOM 0 HD22 LEU A 16 12.160 9.223 2.150 1.00 25.31 H new ATOM 0 HD23 LEU A 16 12.119 10.966 1.796 1.00 25.31 H new ATOM 223 N GLN A 17 12.510 11.929 -2.663 1.00 74.21 N ATOM 224 CA GLN A 17 13.602 12.537 -3.413 1.00 62.12 C ATOM 225 C GLN A 17 14.927 11.849 -3.099 1.00 51.42 C ATOM 226 O GLN A 17 15.679 11.487 -4.004 1.00 20.23 O ATOM 227 CB GLN A 17 13.700 14.029 -3.093 1.00 1.40 C ATOM 228 CG GLN A 17 14.318 14.853 -4.212 1.00 35.50 C ATOM 229 CD GLN A 17 14.512 16.306 -3.828 1.00 42.11 C ATOM 230 OE1 GLN A 17 14.814 16.621 -2.677 1.00 13.14 O ATOM 231 NE2 GLN A 17 14.341 17.202 -4.793 1.00 73.35 N ATOM 0 H GLN A 17 11.942 12.591 -2.134 1.00 74.21 H new ATOM 0 HA GLN A 17 13.392 12.414 -4.476 1.00 62.12 H new ATOM 0 HB2 GLN A 17 12.702 14.412 -2.879 1.00 1.40 H new ATOM 0 HB3 GLN A 17 14.292 14.160 -2.187 1.00 1.40 H new ATOM 0 HG2 GLN A 17 15.281 14.422 -4.486 1.00 35.50 H new ATOM 0 HG3 GLN A 17 13.681 14.796 -5.094 1.00 35.50 H new ATOM 0 HE21 GLN A 17 14.091 16.897 -5.734 1.00 73.35 H new ATOM 0 HE22 GLN A 17 14.460 18.195 -4.594 1.00 73.35 H new ATOM 240 N SER A 18 15.206 11.674 -1.812 1.00 21.44 N ATOM 241 CA SER A 18 16.442 11.033 -1.378 1.00 44.21 C ATOM 242 C SER A 18 16.613 9.672 -2.046 1.00 55.23 C ATOM 243 O SER A 18 17.725 9.266 -2.378 1.00 62.30 O ATOM 244 CB SER A 18 16.452 10.872 0.143 1.00 34.23 C ATOM 245 OG SER A 18 15.227 10.330 0.606 1.00 33.01 O ATOM 0 H SER A 18 14.593 11.967 -1.051 1.00 21.44 H new ATOM 0 HA SER A 18 17.275 11.671 -1.674 1.00 44.21 H new ATOM 0 HB2 SER A 18 17.276 10.222 0.438 1.00 34.23 H new ATOM 0 HB3 SER A 18 16.626 11.840 0.613 1.00 34.23 H new ATOM 0 HG SER A 18 15.259 10.235 1.581 1.00 33.01 H new ATOM 251 N GLY A 19 15.499 8.972 -2.241 1.00 20.24 N ATOM 252 CA GLY A 19 15.545 7.664 -2.868 1.00 23.02 C ATOM 253 C GLY A 19 15.014 6.569 -1.965 1.00 34.22 C ATOM 254 O GLY A 19 15.492 5.436 -2.005 1.00 32.43 O ATOM 0 H GLY A 19 14.566 9.288 -1.976 1.00 20.24 H new ATOM 0 HA2 GLY A 19 14.962 7.685 -3.789 1.00 23.02 H new ATOM 0 HA3 GLY A 19 16.573 7.434 -3.147 1.00 23.02 H new ATOM 258 N ALA A 20 14.022 6.907 -1.147 1.00 3.50 N ATOM 259 CA ALA A 20 13.425 5.944 -0.230 1.00 43.23 C ATOM 260 C ALA A 20 11.967 5.676 -0.588 1.00 44.44 C ATOM 261 O ALA A 20 11.407 6.322 -1.474 1.00 44.51 O ATOM 262 CB ALA A 20 13.536 6.441 1.203 1.00 11.34 C ATOM 0 H ALA A 20 13.615 7.841 -1.101 1.00 3.50 H new ATOM 0 HA ALA A 20 13.972 5.006 -0.321 1.00 43.23 H new ATOM 0 HB1 ALA A 20 13.086 5.712 1.877 1.00 11.34 H new ATOM 0 HB2 ALA A 20 14.586 6.574 1.462 1.00 11.34 H new ATOM 0 HB3 ALA A 20 13.015 7.394 1.299 1.00 11.34 H new ATOM 268 N TRP A 21 11.359 4.721 0.104 1.00 22.54 N ATOM 269 CA TRP A 21 9.966 4.367 -0.142 1.00 13.21 C ATOM 270 C TRP A 21 9.053 4.985 0.911 1.00 10.44 C ATOM 271 O TRP A 21 9.395 5.033 2.092 1.00 5.50 O ATOM 272 CB TRP A 21 9.798 2.847 -0.151 1.00 74.13 C ATOM 273 CG TRP A 21 10.733 2.152 -1.094 1.00 73.30 C ATOM 274 CD1 TRP A 21 11.797 1.364 -0.760 1.00 62.12 C ATOM 275 CD2 TRP A 21 10.688 2.184 -2.525 1.00 32.13 C ATOM 276 NE1 TRP A 21 12.417 0.904 -1.897 1.00 52.43 N ATOM 277 CE2 TRP A 21 11.755 1.392 -2.993 1.00 10.52 C ATOM 278 CE3 TRP A 21 9.849 2.802 -3.456 1.00 1.33 C ATOM 279 CZ2 TRP A 21 12.004 1.206 -4.350 1.00 54.20 C ATOM 280 CZ3 TRP A 21 10.097 2.617 -4.802 1.00 64.34 C ATOM 281 CH2 TRP A 21 11.167 1.824 -5.239 1.00 73.44 C ATOM 0 H TRP A 21 11.808 4.177 0.841 1.00 22.54 H new ATOM 0 HA TRP A 21 9.684 4.762 -1.118 1.00 13.21 H new ATOM 0 HB2 TRP A 21 9.959 2.465 0.857 1.00 74.13 H new ATOM 0 HB3 TRP A 21 8.771 2.604 -0.424 1.00 74.13 H new ATOM 0 HD1 TRP A 21 12.106 1.136 0.249 1.00 62.12 H new ATOM 0 HE1 TRP A 21 13.237 0.298 -1.921 1.00 52.43 H new ATOM 0 HE3 TRP A 21 9.021 3.414 -3.129 1.00 1.33 H new ATOM 0 HZ2 TRP A 21 12.828 0.596 -4.689 1.00 54.20 H new ATOM 0 HZ3 TRP A 21 9.456 3.091 -5.530 1.00 64.34 H new ATOM 0 HH2 TRP A 21 11.334 1.698 -6.299 1.00 73.44 H new ATOM 292 N GLY A 22 7.889 5.458 0.476 1.00 33.32 N ATOM 293 CA GLY A 22 6.945 6.067 1.395 1.00 31.53 C ATOM 294 C GLY A 22 5.509 5.925 0.930 1.00 22.13 C ATOM 295 O GLY A 22 5.229 5.218 -0.038 1.00 42.14 O ATOM 0 H GLY A 22 7.583 5.430 -0.497 1.00 33.32 H new ATOM 0 HA2 GLY A 22 7.052 5.608 2.378 1.00 31.53 H new ATOM 0 HA3 GLY A 22 7.184 7.124 1.509 1.00 31.53 H new ATOM 299 N CYS A 23 4.596 6.597 1.623 1.00 53.02 N ATOM 300 CA CYS A 23 3.180 6.542 1.278 1.00 63.15 C ATOM 301 C CYS A 23 2.599 7.946 1.141 1.00 34.02 C ATOM 302 O CYS A 23 2.625 8.735 2.086 1.00 51.41 O ATOM 303 CB CYS A 23 2.405 5.758 2.338 1.00 24.43 C ATOM 304 SG CYS A 23 2.780 6.253 4.051 1.00 40.12 S ATOM 0 H CYS A 23 4.811 7.186 2.427 1.00 53.02 H new ATOM 0 HA CYS A 23 3.085 6.033 0.319 1.00 63.15 H new ATOM 0 HB2 CYS A 23 1.337 5.885 2.160 1.00 24.43 H new ATOM 0 HB3 CYS A 23 2.624 4.697 2.222 1.00 24.43 H new ATOM 309 N CYS A 24 2.073 8.251 -0.041 1.00 23.52 N ATOM 310 CA CYS A 24 1.485 9.558 -0.303 1.00 11.45 C ATOM 311 C CYS A 24 -0.021 9.537 -0.055 1.00 3.04 C ATOM 312 O CYS A 24 -0.769 8.877 -0.776 1.00 42.42 O ATOM 313 CB CYS A 24 1.770 9.990 -1.742 1.00 54.05 C ATOM 314 SG CYS A 24 3.156 11.160 -1.908 1.00 22.13 S ATOM 0 H CYS A 24 2.042 7.609 -0.833 1.00 23.52 H new ATOM 0 HA CYS A 24 1.938 10.276 0.381 1.00 11.45 H new ATOM 0 HB2 CYS A 24 1.983 9.104 -2.340 1.00 54.05 H new ATOM 0 HB3 CYS A 24 0.872 10.447 -2.157 1.00 54.05 H new TER 319 CYS A 24