USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0122 (180deg=-0.0122) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00183 USER MOD Single : A 14 ASN : amide:sc= 0.239 K(o=0.24,f=-3.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 77:sc= 1.17 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 133:sc= 1.2 (180deg=0.776) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.301 8.868 -0.710 1.00 0.00 N ATOM 2 CA GLY A 1 4.584 9.381 -1.865 1.00 0.00 C ATOM 3 C GLY A 1 4.525 8.402 -3.028 1.00 0.00 C ATOM 4 O GLY A 1 3.673 8.530 -3.907 1.00 0.00 O ATOM 0 H2 GLY A 1 5.303 9.585 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.568 9.639 -1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.062 10.302 -2.200 1.00 0.00 H new ATOM 8 N SER A 2 5.428 7.432 -3.044 1.00 0.00 N ATOM 9 CA SER A 2 5.472 6.450 -4.115 1.00 0.00 C ATOM 10 C SER A 2 4.584 5.251 -3.800 1.00 0.00 C ATOM 11 O SER A 2 4.314 4.954 -2.639 1.00 0.00 O ATOM 12 CB SER A 2 6.912 5.994 -4.340 1.00 0.00 C ATOM 13 OG SER A 2 7.766 7.102 -4.576 1.00 0.00 O ATOM 0 H SER A 2 6.141 7.305 -2.326 1.00 0.00 H new ATOM 0 HA SER A 2 5.095 6.918 -5.024 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.262 5.440 -3.469 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.953 5.312 -5.189 1.00 0.00 H new ATOM 0 HG SER A 2 8.683 6.785 -4.715 1.00 0.00 H new ATOM 19 N LEU A 3 4.135 4.568 -4.841 1.00 0.00 N ATOM 20 CA LEU A 3 3.284 3.396 -4.681 1.00 0.00 C ATOM 21 C LEU A 3 4.081 2.234 -4.097 1.00 0.00 C ATOM 22 O LEU A 3 5.283 2.111 -4.339 1.00 0.00 O ATOM 23 CB LEU A 3 2.669 2.993 -6.023 1.00 0.00 C ATOM 24 CG LEU A 3 1.750 4.039 -6.656 1.00 0.00 C ATOM 25 CD1 LEU A 3 1.255 3.563 -8.012 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.574 4.342 -5.737 1.00 0.00 C ATOM 0 H LEU A 3 4.346 4.805 -5.810 1.00 0.00 H new ATOM 0 HA LEU A 3 2.479 3.648 -3.991 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.475 2.770 -6.722 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.103 2.072 -5.884 1.00 0.00 H new ATOM 0 HG LEU A 3 2.321 4.956 -6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.603 4.320 -8.447 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.106 3.395 -8.672 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.701 2.632 -7.891 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.069 5.088 -6.203 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.004 3.429 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.945 4.726 -4.786 1.00 0.00 H new ATOM 38 N CYS A 4 3.418 1.395 -3.319 1.00 0.00 N ATOM 39 CA CYS A 4 4.073 0.257 -2.697 1.00 0.00 C ATOM 40 C CYS A 4 3.122 -0.928 -2.623 1.00 0.00 C ATOM 41 O CYS A 4 1.982 -0.783 -2.194 1.00 0.00 O ATOM 42 CB CYS A 4 4.550 0.638 -1.293 1.00 0.00 C ATOM 43 SG CYS A 4 5.245 -0.746 -0.330 1.00 0.00 S ATOM 0 H CYS A 4 2.425 1.481 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 4 4.934 -0.028 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.305 1.420 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.712 1.064 -0.741 1.00 0.00 H new ATOM 48 N GLY A 5 3.595 -2.091 -3.049 1.00 0.00 N ATOM 49 CA GLY A 5 2.767 -3.281 -3.026 1.00 0.00 C ATOM 50 C GLY A 5 1.604 -3.189 -3.989 1.00 0.00 C ATOM 51 O GLY A 5 1.802 -2.995 -5.190 1.00 0.00 O ATOM 0 H GLY A 5 4.538 -2.232 -3.411 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.376 -4.150 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.388 -3.438 -2.016 1.00 0.00 H new ATOM 55 N ASP A 6 0.398 -3.319 -3.463 1.00 0.00 N ATOM 56 CA ASP A 6 -0.804 -3.247 -4.274 1.00 0.00 C ATOM 57 C ASP A 6 -1.963 -2.671 -3.458 1.00 0.00 C ATOM 58 O ASP A 6 -1.761 -1.851 -2.551 1.00 0.00 O ATOM 59 CB ASP A 6 -1.173 -4.647 -4.820 1.00 0.00 C ATOM 60 CG ASP A 6 -1.805 -5.573 -3.782 1.00 0.00 C ATOM 61 OD1 ASP A 6 -1.131 -5.936 -2.795 1.00 0.00 O ATOM 62 OD2 ASP A 6 -3.000 -5.920 -3.953 1.00 0.00 O ATOM 0 H ASP A 6 0.226 -3.476 -2.470 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.612 -2.586 -5.119 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.864 -4.529 -5.655 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.274 -5.120 -5.214 1.00 0.00 H new ATOM 67 N THR A 7 -3.165 -3.121 -3.775 1.00 0.00 N ATOM 68 CA THR A 7 -4.364 -2.702 -3.085 1.00 0.00 C ATOM 69 C THR A 7 -4.448 -3.378 -1.722 1.00 0.00 C ATOM 70 O THR A 7 -3.942 -4.482 -1.542 1.00 0.00 O ATOM 71 CB THR A 7 -5.610 -3.076 -3.903 1.00 0.00 C ATOM 72 OG1 THR A 7 -5.577 -4.474 -4.230 1.00 0.00 O ATOM 73 CG2 THR A 7 -5.691 -2.254 -5.181 1.00 0.00 C ATOM 0 H THR A 7 -3.333 -3.792 -4.524 1.00 0.00 H new ATOM 0 HA THR A 7 -4.324 -1.620 -2.957 1.00 0.00 H new ATOM 0 HB THR A 7 -6.491 -2.862 -3.299 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.374 -4.707 -4.750 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.582 -2.539 -5.741 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.744 -1.195 -4.930 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.806 -2.439 -5.789 1.00 0.00 H new ATOM 81 N CYS A 8 -5.114 -2.746 -0.771 1.00 0.00 N ATOM 82 CA CYS A 8 -5.260 -3.331 0.555 1.00 0.00 C ATOM 83 C CYS A 8 -6.450 -4.285 0.556 1.00 0.00 C ATOM 84 O CYS A 8 -7.216 -4.361 1.514 1.00 0.00 O ATOM 85 CB CYS A 8 -5.462 -2.239 1.610 1.00 0.00 C ATOM 86 SG CYS A 8 -4.213 -0.910 1.569 1.00 0.00 S ATOM 0 H CYS A 8 -5.559 -1.836 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.351 -3.879 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.449 -1.797 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.453 -2.699 2.598 1.00 0.00 H new ATOM 91 N PHE A 9 -6.575 -5.019 -0.544 1.00 0.00 N ATOM 92 CA PHE A 9 -7.634 -5.994 -0.720 1.00 0.00 C ATOM 93 C PHE A 9 -7.060 -7.401 -0.614 1.00 0.00 C ATOM 94 O PHE A 9 -7.625 -8.265 0.052 1.00 0.00 O ATOM 95 CB PHE A 9 -8.316 -5.816 -2.083 1.00 0.00 C ATOM 96 CG PHE A 9 -9.329 -4.701 -2.140 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.942 -3.366 -2.188 1.00 0.00 C ATOM 98 CD2 PHE A 9 -10.684 -4.998 -2.148 1.00 0.00 C ATOM 99 CE1 PHE A 9 -9.887 -2.361 -2.243 1.00 0.00 C ATOM 100 CE2 PHE A 9 -11.630 -3.994 -2.203 1.00 0.00 C ATOM 101 CZ PHE A 9 -11.231 -2.674 -2.251 1.00 0.00 C ATOM 0 H PHE A 9 -5.940 -4.951 -1.339 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.378 -5.842 0.062 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -7.550 -5.631 -2.836 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.809 -6.750 -2.352 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.892 -3.113 -2.182 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -11.003 -6.029 -2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.574 -1.328 -2.280 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -12.681 -4.242 -2.208 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.969 -1.887 -2.295 1.00 0.00 H new ATOM 111 N VAL A 10 -5.930 -7.620 -1.281 1.00 0.00 N ATOM 112 CA VAL A 10 -5.273 -8.920 -1.268 1.00 0.00 C ATOM 113 C VAL A 10 -4.197 -8.974 -0.190 1.00 0.00 C ATOM 114 O VAL A 10 -4.161 -9.899 0.623 1.00 0.00 O ATOM 115 CB VAL A 10 -4.635 -9.244 -2.636 1.00 0.00 C ATOM 116 CG1 VAL A 10 -4.021 -10.636 -2.631 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.664 -9.114 -3.750 1.00 0.00 C ATOM 0 H VAL A 10 -5.451 -6.912 -1.837 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.041 -9.663 -1.052 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.838 -8.524 -2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.578 -10.842 -3.605 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.250 -10.691 -1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.795 -11.374 -2.421 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.196 -9.346 -4.707 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.485 -9.808 -3.570 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.049 -8.095 -3.772 1.00 0.00 H new ATOM 127 N LEU A 11 -3.327 -7.976 -0.188 1.00 0.00 N ATOM 128 CA LEU A 11 -2.249 -7.905 0.789 1.00 0.00 C ATOM 129 C LEU A 11 -1.905 -6.447 1.058 1.00 0.00 C ATOM 130 O LEU A 11 -1.791 -6.023 2.209 1.00 0.00 O ATOM 131 CB LEU A 11 -1.019 -8.673 0.278 1.00 0.00 C ATOM 132 CG LEU A 11 -0.054 -9.198 1.354 1.00 0.00 C ATOM 133 CD1 LEU A 11 0.753 -8.068 1.975 1.00 0.00 C ATOM 134 CD2 LEU A 11 -0.817 -9.958 2.430 1.00 0.00 C ATOM 0 H LEU A 11 -3.346 -7.202 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.572 -8.367 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.365 -9.520 -0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.462 -8.020 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 11 0.644 -9.881 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.425 -8.474 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.337 -7.570 1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.077 -7.350 2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.118 -10.322 3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.543 -9.294 2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.337 -10.803 1.979 1.00 0.00 H new ATOM 146 N GLY A 12 -1.754 -5.683 -0.008 1.00 0.00 N ATOM 147 CA GLY A 12 -1.439 -4.280 0.123 1.00 0.00 C ATOM 148 C GLY A 12 0.044 -4.016 0.196 1.00 0.00 C ATOM 149 O GLY A 12 0.627 -3.479 -0.743 1.00 0.00 O ATOM 0 H GLY A 12 -1.845 -6.012 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.858 -3.738 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.917 -3.888 1.020 1.00 0.00 H new ATOM 153 N CYS A 13 0.664 -4.377 1.308 1.00 0.00 N ATOM 154 CA CYS A 13 2.088 -4.146 1.471 1.00 0.00 C ATOM 155 C CYS A 13 2.654 -4.896 2.669 1.00 0.00 C ATOM 156 O CYS A 13 2.168 -4.770 3.790 1.00 0.00 O ATOM 157 CB CYS A 13 2.361 -2.644 1.612 1.00 0.00 C ATOM 158 SG CYS A 13 1.296 -1.786 2.823 1.00 0.00 S ATOM 0 H CYS A 13 0.209 -4.826 2.103 1.00 0.00 H new ATOM 0 HA CYS A 13 2.589 -4.527 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.403 -2.503 1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.234 -2.172 0.638 1.00 0.00 H new ATOM 163 N ASN A 14 3.701 -5.671 2.415 1.00 0.00 N ATOM 164 CA ASN A 14 4.368 -6.433 3.450 1.00 0.00 C ATOM 165 C ASN A 14 5.326 -5.532 4.221 1.00 0.00 C ATOM 166 O ASN A 14 5.573 -5.733 5.410 1.00 0.00 O ATOM 167 CB ASN A 14 5.131 -7.613 2.839 1.00 0.00 C ATOM 168 CG ASN A 14 6.216 -7.175 1.871 1.00 0.00 C ATOM 169 OD1 ASN A 14 5.939 -6.523 0.865 1.00 0.00 O ATOM 170 ND2 ASN A 14 7.458 -7.526 2.168 1.00 0.00 N ATOM 0 H ASN A 14 4.107 -5.785 1.486 1.00 0.00 H new ATOM 0 HA ASN A 14 3.617 -6.825 4.136 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.580 -8.202 3.638 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.428 -8.264 2.319 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.225 -7.255 1.553 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.647 -8.067 3.012 1.00 0.00 H new ATOM 177 N ASP A 15 5.863 -4.542 3.517 1.00 0.00 N ATOM 178 CA ASP A 15 6.800 -3.587 4.096 1.00 0.00 C ATOM 179 C ASP A 15 6.104 -2.743 5.160 1.00 0.00 C ATOM 180 O ASP A 15 5.079 -2.118 4.895 1.00 0.00 O ATOM 181 CB ASP A 15 7.371 -2.690 2.990 1.00 0.00 C ATOM 182 CG ASP A 15 8.399 -1.687 3.484 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.749 -1.713 4.682 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.862 -0.863 2.667 1.00 0.00 O ATOM 0 H ASP A 15 5.661 -4.379 2.530 1.00 0.00 H new ATOM 0 HA ASP A 15 7.618 -4.130 4.570 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.828 -3.318 2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.552 -2.152 2.513 1.00 0.00 H new ATOM 189 N SER A 16 6.677 -2.731 6.356 1.00 0.00 N ATOM 190 CA SER A 16 6.130 -1.974 7.474 1.00 0.00 C ATOM 191 C SER A 16 6.337 -0.472 7.283 1.00 0.00 C ATOM 192 O SER A 16 5.799 0.341 8.034 1.00 0.00 O ATOM 193 CB SER A 16 6.784 -2.439 8.773 1.00 0.00 C ATOM 194 OG SER A 16 6.716 -3.851 8.890 1.00 0.00 O ATOM 0 H SER A 16 7.531 -3.243 6.578 1.00 0.00 H new ATOM 0 HA SER A 16 5.056 -2.155 7.522 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.825 -2.117 8.798 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.286 -1.974 9.624 1.00 0.00 H new ATOM 0 HG SER A 16 7.141 -4.131 9.727 1.00 0.00 H new ATOM 200 N SER A 17 7.118 -0.112 6.273 1.00 0.00 N ATOM 201 CA SER A 17 7.395 1.285 5.982 1.00 0.00 C ATOM 202 C SER A 17 6.315 1.848 5.062 1.00 0.00 C ATOM 203 O SER A 17 6.145 3.063 4.945 1.00 0.00 O ATOM 204 CB SER A 17 8.768 1.418 5.323 1.00 0.00 C ATOM 205 OG SER A 17 9.704 0.534 5.915 1.00 0.00 O ATOM 0 H SER A 17 7.571 -0.772 5.641 1.00 0.00 H new ATOM 0 HA SER A 17 7.395 1.850 6.914 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.686 1.205 4.257 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.122 2.445 5.417 1.00 0.00 H new ATOM 0 HG SER A 17 9.548 -0.376 5.586 1.00 0.00 H new ATOM 211 N CYS A 18 5.581 0.951 4.419 1.00 0.00 N ATOM 212 CA CYS A 18 4.509 1.341 3.522 1.00 0.00 C ATOM 213 C CYS A 18 3.202 1.454 4.294 1.00 0.00 C ATOM 214 O CYS A 18 2.872 0.589 5.101 1.00 0.00 O ATOM 215 CB CYS A 18 4.374 0.325 2.385 1.00 0.00 C ATOM 216 SG CYS A 18 5.887 0.136 1.381 1.00 0.00 S ATOM 0 H CYS A 18 5.712 -0.057 4.505 1.00 0.00 H new ATOM 0 HA CYS A 18 4.745 2.313 3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.105 -0.644 2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.553 0.628 1.735 1.00 0.00 H new ATOM 221 N SER A 19 2.460 2.522 4.052 1.00 0.00 N ATOM 222 CA SER A 19 1.197 2.729 4.735 1.00 0.00 C ATOM 223 C SER A 19 0.043 2.472 3.781 1.00 0.00 C ATOM 224 O SER A 19 0.121 2.801 2.597 1.00 0.00 O ATOM 225 CB SER A 19 1.116 4.151 5.275 1.00 0.00 C ATOM 226 OG SER A 19 2.386 4.592 5.726 1.00 0.00 O ATOM 0 H SER A 19 2.711 3.256 3.390 1.00 0.00 H new ATOM 0 HA SER A 19 1.132 2.031 5.570 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.749 4.820 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.399 4.193 6.095 1.00 0.00 H new ATOM 0 HG SER A 19 2.312 5.508 6.067 1.00 0.00 H new ATOM 232 N CYS A 20 -1.020 1.883 4.291 1.00 0.00 N ATOM 233 CA CYS A 20 -2.179 1.587 3.467 1.00 0.00 C ATOM 234 C CYS A 20 -3.072 2.812 3.306 1.00 0.00 C ATOM 235 O CYS A 20 -3.941 3.083 4.137 1.00 0.00 O ATOM 236 CB CYS A 20 -2.990 0.419 4.042 1.00 0.00 C ATOM 237 SG CYS A 20 -4.614 0.179 3.238 1.00 0.00 S ATOM 0 H CYS A 20 -1.107 1.600 5.267 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.807 1.298 2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.408 -0.498 3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.144 0.586 5.108 1.00 0.00 H new ATOM 242 N ASN A 21 -2.881 3.517 2.206 1.00 0.00 N ATOM 243 CA ASN A 21 -3.699 4.670 1.885 1.00 0.00 C ATOM 244 C ASN A 21 -4.884 4.155 1.094 1.00 0.00 C ATOM 245 O ASN A 21 -4.855 4.130 -0.136 1.00 0.00 O ATOM 246 CB ASN A 21 -2.916 5.700 1.067 1.00 0.00 C ATOM 247 CG ASN A 21 -3.731 6.945 0.773 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.123 7.676 1.681 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.999 7.190 -0.501 1.00 0.00 N ATOM 0 H ASN A 21 -2.160 3.308 1.515 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.019 5.175 2.796 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.013 5.980 1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.597 5.248 0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.549 8.010 -0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.655 6.559 -1.225 1.00 0.00 H new ATOM 256 N TYR A 22 -5.877 3.673 1.834 1.00 0.00 N ATOM 257 CA TYR A 22 -7.082 3.062 1.293 1.00 0.00 C ATOM 258 C TYR A 22 -7.475 3.556 -0.109 1.00 0.00 C ATOM 259 O TYR A 22 -7.659 4.749 -0.340 1.00 0.00 O ATOM 260 CB TYR A 22 -8.228 3.259 2.290 1.00 0.00 C ATOM 261 CG TYR A 22 -8.277 4.633 2.935 1.00 0.00 C ATOM 262 CD1 TYR A 22 -8.631 5.763 2.208 1.00 0.00 C ATOM 263 CD2 TYR A 22 -7.961 4.795 4.280 1.00 0.00 C ATOM 264 CE1 TYR A 22 -8.666 7.012 2.798 1.00 0.00 C ATOM 265 CE2 TYR A 22 -7.997 6.040 4.878 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.349 7.145 4.132 1.00 0.00 C ATOM 267 OH TYR A 22 -8.385 8.386 4.723 1.00 0.00 O ATOM 0 H TYR A 22 -5.864 3.698 2.854 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.868 2.002 1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.173 3.079 1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.143 2.507 3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.883 5.663 1.163 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.683 3.932 4.867 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.940 7.880 2.216 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.751 6.147 5.924 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.136 8.306 5.667 1.00 0.00 H new ATOM 277 N PRO A 23 -7.595 2.617 -1.071 1.00 0.00 N ATOM 278 CA PRO A 23 -7.389 1.193 -0.854 1.00 0.00 C ATOM 279 C PRO A 23 -6.056 0.659 -1.406 1.00 0.00 C ATOM 280 O PRO A 23 -6.012 -0.464 -1.901 1.00 0.00 O ATOM 281 CB PRO A 23 -8.539 0.637 -1.675 1.00 0.00 C ATOM 282 CG PRO A 23 -8.579 1.519 -2.884 1.00 0.00 C ATOM 283 CD PRO A 23 -7.972 2.854 -2.472 1.00 0.00 C ATOM 0 HA PRO A 23 -7.356 0.926 0.202 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.369 -0.405 -1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.478 0.673 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.017 1.075 -3.706 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.603 1.651 -3.233 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.109 3.113 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.687 3.671 -2.567 1.00 0.00 H new ATOM 291 N ILE A 24 -4.979 1.443 -1.332 1.00 0.00 N ATOM 292 CA ILE A 24 -3.671 0.994 -1.844 1.00 0.00 C ATOM 293 C ILE A 24 -2.538 1.418 -0.911 1.00 0.00 C ATOM 294 O ILE A 24 -2.654 2.406 -0.200 1.00 0.00 O ATOM 295 CB ILE A 24 -3.354 1.523 -3.274 1.00 0.00 C ATOM 296 CG1 ILE A 24 -3.218 3.058 -3.303 1.00 0.00 C ATOM 297 CG2 ILE A 24 -4.403 1.057 -4.275 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.533 3.812 -3.281 1.00 0.00 C ATOM 0 H ILE A 24 -4.979 2.380 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.740 -0.093 -1.891 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.391 1.103 -3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.621 3.372 -2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.666 3.343 -4.199 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.157 1.441 -5.265 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.421 -0.033 -4.302 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.383 1.429 -3.975 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.338 4.884 -3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.127 3.533 -4.151 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.081 3.562 -2.372 1.00 0.00 H new ATOM 310 N CYS A 25 -1.441 0.675 -0.914 1.00 0.00 N ATOM 311 CA CYS A 25 -0.307 1.008 -0.053 1.00 0.00 C ATOM 312 C CYS A 25 0.646 1.991 -0.730 1.00 0.00 C ATOM 313 O CYS A 25 0.915 1.899 -1.930 1.00 0.00 O ATOM 314 CB CYS A 25 0.455 -0.248 0.361 1.00 0.00 C ATOM 315 SG CYS A 25 -0.305 -1.176 1.730 1.00 0.00 S ATOM 0 H CYS A 25 -1.309 -0.153 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.714 1.485 0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.542 -0.906 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.467 0.035 0.649 1.00 0.00 H new ATOM 320 N VAL A 26 1.154 2.936 0.056 1.00 0.00 N ATOM 321 CA VAL A 26 2.077 3.946 -0.438 1.00 0.00 C ATOM 322 C VAL A 26 3.230 4.143 0.541 1.00 0.00 C ATOM 323 O VAL A 26 3.098 3.871 1.734 1.00 0.00 O ATOM 324 CB VAL A 26 1.381 5.307 -0.672 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.368 5.214 -1.804 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.715 5.803 0.604 1.00 0.00 C ATOM 0 H VAL A 26 0.937 3.021 1.049 1.00 0.00 H new ATOM 0 HA VAL A 26 2.455 3.583 -1.394 1.00 0.00 H new ATOM 0 HB VAL A 26 2.146 6.028 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.107 6.184 -1.948 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.875 4.918 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.390 4.472 -1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.233 6.762 0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.032 5.079 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.467 5.924 1.384 1.00 0.00 H new ATOM 336 N LYS A 27 4.350 4.623 0.031 1.00 0.00 N ATOM 337 CA LYS A 27 5.526 4.878 0.842 1.00 0.00 C ATOM 338 C LYS A 27 6.313 6.027 0.233 1.00 0.00 C ATOM 339 O LYS A 27 6.698 5.967 -0.936 1.00 0.00 O ATOM 340 CB LYS A 27 6.401 3.623 0.935 1.00 0.00 C ATOM 341 CG LYS A 27 7.662 3.816 1.764 1.00 0.00 C ATOM 342 CD LYS A 27 8.435 2.515 1.921 1.00 0.00 C ATOM 343 CE LYS A 27 8.901 1.966 0.582 1.00 0.00 C ATOM 344 NZ LYS A 27 9.593 0.659 0.734 1.00 0.00 N ATOM 0 H LYS A 27 4.470 4.847 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 27 5.214 5.146 1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.814 2.813 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.682 3.312 -0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.299 4.563 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.396 4.202 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.298 2.681 2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.805 1.776 2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.044 1.849 -0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.574 2.681 0.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.225 -0.012 0.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.615 0.788 0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.424 0.286 1.690 1.00 0.00 H new ATOM 358 N ASP A 28 6.526 7.072 1.029 1.00 0.00 N ATOM 359 CA ASP A 28 7.257 8.263 0.588 1.00 0.00 C ATOM 360 C ASP A 28 6.630 8.831 -0.688 1.00 0.00 C ATOM 361 O ASP A 28 7.318 9.213 -1.631 1.00 0.00 O ATOM 362 CB ASP A 28 8.740 7.938 0.377 1.00 0.00 C ATOM 363 CG ASP A 28 9.599 9.185 0.275 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.514 10.036 1.187 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.369 9.301 -0.701 1.00 0.00 O ATOM 0 H ASP A 28 6.199 7.120 1.994 1.00 0.00 H new ATOM 0 HA ASP A 28 7.188 9.023 1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.095 7.323 1.204 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.853 7.347 -0.532 1.00 0.00 H new