USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 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 Set 1.1: A 10 TYR OH : rot 180:sc= 0.0244 USER MOD Set 1.2: A 13 GLN : amide:sc= -3.02! C(o=-3!,f=-1.9!) USER MOD Single : A 1 GLU N :NH3+ -167:sc= -0.0357 (180deg=-0.173) USER MOD Single : A 4 THR OG1 : rot 65:sc= 1.14 USER MOD Single : A 6 ASN : amide:sc= -1.09 K(o=-1.1,f=-0.33) USER MOD Single : A 11 ASN : amide:sc= -1.79 K(o=-1.8,f=-0.28) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.79) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -8.81! C(o=-8.8!,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 45.616 6.430 -0.101 1.00 0.00 N ATOM 2 CA GLU A 1 44.847 7.630 0.319 1.00 0.00 C ATOM 3 C GLU A 1 45.274 8.862 -0.472 1.00 0.00 C ATOM 4 O GLU A 1 44.469 9.757 -0.732 1.00 0.00 O ATOM 5 CB GLU A 1 45.076 7.859 1.814 1.00 0.00 C ATOM 6 CG GLU A 1 44.129 7.069 2.703 1.00 0.00 C ATOM 7 CD GLU A 1 43.026 7.930 3.287 1.00 0.00 C ATOM 8 OE1 GLU A 1 42.616 8.903 2.620 1.00 0.00 O ATOM 9 OE2 GLU A 1 42.572 7.630 4.412 1.00 0.00 O ATOM 0 H1 GLU A 1 45.164 5.576 0.284 1.00 0.00 H new ATOM 0 H2 GLU A 1 45.633 6.374 -1.139 1.00 0.00 H new ATOM 0 H3 GLU A 1 46.590 6.499 0.258 1.00 0.00 H new ATOM 0 HA GLU A 1 43.788 7.462 0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 1 46.103 7.589 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 1 44.964 8.921 2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 1 43.685 6.258 2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 1 44.695 6.610 3.514 1.00 0.00 H new ATOM 18 N CYS A 2 46.547 8.901 -0.852 1.00 0.00 N ATOM 19 CA CYS A 2 47.084 10.024 -1.613 1.00 0.00 C ATOM 20 C CYS A 2 47.035 9.741 -3.110 1.00 0.00 C ATOM 21 O CYS A 2 46.890 10.656 -3.921 1.00 0.00 O ATOM 22 CB CYS A 2 48.524 10.315 -1.183 1.00 0.00 C ATOM 23 SG CYS A 2 49.319 11.670 -2.109 1.00 0.00 S ATOM 0 H CYS A 2 47.226 8.168 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 2 46.466 10.898 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 2 48.532 10.562 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 2 49.118 9.409 -1.304 1.00 0.00 H new ATOM 28 N ASP A 3 47.164 8.471 -3.470 1.00 0.00 N ATOM 29 CA ASP A 3 47.140 8.069 -4.871 1.00 0.00 C ATOM 30 C ASP A 3 46.528 6.685 -5.037 1.00 0.00 C ATOM 31 O ASP A 3 46.280 5.980 -4.059 1.00 0.00 O ATOM 32 CB ASP A 3 48.562 8.066 -5.441 1.00 0.00 C ATOM 33 CG ASP A 3 48.933 9.393 -6.075 1.00 0.00 C ATOM 34 OD1 ASP A 3 49.091 10.382 -5.329 1.00 0.00 O ATOM 35 OD2 ASP A 3 49.064 9.443 -7.316 1.00 0.00 O ATOM 0 H ASP A 3 47.286 7.701 -2.812 1.00 0.00 H new ATOM 0 HA ASP A 3 46.526 8.788 -5.414 1.00 0.00 H new ATOM 0 HB2 ASP A 3 49.270 7.837 -4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 3 48.651 7.274 -6.184 1.00 0.00 H new ATOM 40 N THR A 4 46.322 6.286 -6.288 1.00 0.00 N ATOM 41 CA THR A 4 45.782 4.970 -6.591 1.00 0.00 C ATOM 42 C THR A 4 46.937 3.987 -6.604 1.00 0.00 C ATOM 43 O THR A 4 47.273 3.398 -7.632 1.00 0.00 O ATOM 44 CB THR A 4 45.063 4.978 -7.941 1.00 0.00 C ATOM 45 OG1 THR A 4 45.994 5.050 -9.007 1.00 0.00 O ATOM 46 CG2 THR A 4 44.099 6.134 -8.096 1.00 0.00 C ATOM 0 H THR A 4 46.522 6.858 -7.108 1.00 0.00 H new ATOM 0 HA THR A 4 45.050 4.681 -5.837 1.00 0.00 H new ATOM 0 HB THR A 4 44.499 4.046 -7.973 1.00 0.00 H new ATOM 0 HG1 THR A 4 46.540 4.236 -9.020 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.622 6.081 -9.075 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.337 6.080 -7.318 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.642 7.075 -8.007 1.00 0.00 H new ATOM 54 N ILE A 5 47.561 3.854 -5.444 1.00 0.00 N ATOM 55 CA ILE A 5 48.694 3.009 -5.258 1.00 0.00 C ATOM 56 C ILE A 5 48.746 2.650 -3.790 1.00 0.00 C ATOM 57 O ILE A 5 48.071 3.276 -2.971 1.00 0.00 O ATOM 58 CB ILE A 5 49.981 3.746 -5.702 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.187 3.553 -7.212 1.00 0.00 C ATOM 60 CG2 ILE A 5 51.199 3.294 -4.910 1.00 0.00 C ATOM 61 CD1 ILE A 5 51.604 3.193 -7.614 1.00 0.00 C ATOM 0 H ILE A 5 47.276 4.347 -4.598 1.00 0.00 H new ATOM 0 HA ILE A 5 48.617 2.104 -5.861 1.00 0.00 H new ATOM 0 HB ILE A 5 49.859 4.809 -5.494 1.00 0.00 H new ATOM 0 HG12 ILE A 5 49.514 2.769 -7.560 1.00 0.00 H new ATOM 0 HG13 ILE A 5 49.900 4.471 -7.725 1.00 0.00 H new ATOM 0 HG21 ILE A 5 52.079 3.837 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 5 51.040 3.496 -3.851 1.00 0.00 H new ATOM 0 HG23 ILE A 5 51.352 2.225 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 5 51.657 3.076 -8.696 1.00 0.00 H new ATOM 0 HD12 ILE A 5 52.284 3.986 -7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 5 51.892 2.258 -7.134 1.00 0.00 H new ATOM 73 N ASN A 6 49.511 1.650 -3.456 1.00 0.00 N ATOM 74 CA ASN A 6 49.595 1.234 -2.078 1.00 0.00 C ATOM 75 C ASN A 6 50.915 0.526 -1.782 1.00 0.00 C ATOM 76 O ASN A 6 51.528 -0.069 -2.668 1.00 0.00 O ATOM 77 CB ASN A 6 48.372 0.373 -1.765 1.00 0.00 C ATOM 78 CG ASN A 6 48.662 -1.118 -1.787 1.00 0.00 C ATOM 79 OD1 ASN A 6 48.315 -1.845 -0.856 1.00 0.00 O ATOM 80 ND2 ASN A 6 49.302 -1.577 -2.856 1.00 0.00 N ATOM 0 H ASN A 6 50.081 1.111 -4.108 1.00 0.00 H new ATOM 0 HA ASN A 6 49.588 2.104 -1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 6 47.986 0.646 -0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 6 47.587 0.594 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 6 49.525 -2.570 -2.930 1.00 0.00 H new ATOM 0 HD22 ASN A 6 49.570 -0.937 -3.604 1.00 0.00 H new ATOM 87 N CYS A 7 51.349 0.633 -0.527 1.00 0.00 N ATOM 88 CA CYS A 7 52.610 0.050 -0.065 1.00 0.00 C ATOM 89 C CYS A 7 53.014 -1.201 -0.834 1.00 0.00 C ATOM 90 O CYS A 7 52.217 -2.117 -1.031 1.00 0.00 O ATOM 91 CB CYS A 7 52.533 -0.286 1.420 1.00 0.00 C ATOM 92 SG CYS A 7 52.062 1.118 2.477 1.00 0.00 S ATOM 0 H CYS A 7 50.835 1.128 0.201 1.00 0.00 H new ATOM 0 HA CYS A 7 53.372 0.808 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 7 51.813 -1.091 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.502 -0.664 1.747 1.00 0.00 H new ATOM 97 N GLU A 8 54.279 -1.230 -1.227 1.00 0.00 N ATOM 98 CA GLU A 8 54.841 -2.367 -1.939 1.00 0.00 C ATOM 99 C GLU A 8 55.531 -3.287 -0.952 1.00 0.00 C ATOM 100 O GLU A 8 56.546 -2.922 -0.363 1.00 0.00 O ATOM 101 CB GLU A 8 55.853 -1.911 -2.983 1.00 0.00 C ATOM 102 CG GLU A 8 55.391 -0.723 -3.812 1.00 0.00 C ATOM 103 CD GLU A 8 55.898 -0.777 -5.241 1.00 0.00 C ATOM 104 OE1 GLU A 8 55.225 -1.404 -6.087 1.00 0.00 O ATOM 105 OE2 GLU A 8 56.968 -0.192 -5.514 1.00 0.00 O ATOM 0 H GLU A 8 54.941 -0.471 -1.063 1.00 0.00 H new ATOM 0 HA GLU A 8 54.030 -2.892 -2.443 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.785 -1.651 -2.482 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.072 -2.744 -3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 8 54.302 -0.690 -3.818 1.00 0.00 H new ATOM 0 HG3 GLU A 8 55.735 0.199 -3.343 1.00 0.00 H new ATOM 112 N ARG A 9 54.989 -4.474 -0.772 1.00 0.00 N ATOM 113 CA ARG A 9 55.577 -5.426 0.155 1.00 0.00 C ATOM 114 C ARG A 9 56.686 -6.216 -0.519 1.00 0.00 C ATOM 115 O ARG A 9 56.550 -6.680 -1.651 1.00 0.00 O ATOM 116 CB ARG A 9 54.522 -6.363 0.730 1.00 0.00 C ATOM 117 CG ARG A 9 53.385 -5.643 1.435 1.00 0.00 C ATOM 118 CD ARG A 9 52.039 -5.959 0.801 1.00 0.00 C ATOM 119 NE ARG A 9 51.869 -7.391 0.565 1.00 0.00 N ATOM 120 CZ ARG A 9 51.001 -7.900 -0.306 1.00 0.00 C ATOM 121 NH1 ARG A 9 50.218 -7.101 -1.019 1.00 0.00 N ATOM 122 NH2 ARG A 9 50.915 -9.214 -0.463 1.00 0.00 N ATOM 0 H ARG A 9 54.150 -4.803 -1.249 1.00 0.00 H new ATOM 0 HA ARG A 9 56.008 -4.862 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.111 -6.971 -0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 9 54.999 -7.046 1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.368 -5.931 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.559 -4.568 1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.240 -5.601 1.450 1.00 0.00 H new ATOM 0 HD3 ARG A 9 51.948 -5.422 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 9 52.449 -8.038 1.099 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.279 -6.090 -0.901 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.555 -7.498 -1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.514 -9.833 0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.250 -9.605 -1.130 1.00 0.00 H new ATOM 136 N TYR A 10 57.794 -6.331 0.190 1.00 0.00 N ATOM 137 CA TYR A 10 58.973 -7.028 -0.313 1.00 0.00 C ATOM 138 C TYR A 10 58.995 -8.491 0.092 1.00 0.00 C ATOM 139 O TYR A 10 59.576 -9.333 -0.594 1.00 0.00 O ATOM 140 CB TYR A 10 60.234 -6.319 0.181 1.00 0.00 C ATOM 141 CG TYR A 10 60.502 -6.493 1.645 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.552 -6.145 2.586 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.724 -6.968 2.088 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.803 -6.259 3.925 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.988 -7.094 3.436 1.00 0.00 C ATOM 146 CZ TYR A 10 61.024 -6.736 4.355 1.00 0.00 C ATOM 147 OH TYR A 10 61.279 -6.852 5.702 1.00 0.00 O ATOM 0 H TYR A 10 57.906 -5.947 1.128 1.00 0.00 H new ATOM 0 HA TYR A 10 58.936 -7.002 -1.402 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.091 -6.692 -0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.148 -5.255 -0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.592 -5.776 2.257 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.481 -7.244 1.369 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.048 -5.977 4.644 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.944 -7.471 3.770 1.00 0.00 H new ATOM 0 HH TYR A 10 62.184 -7.204 5.834 1.00 0.00 H new ATOM 157 N ASN A 11 58.363 -8.780 1.202 1.00 0.00 N ATOM 158 CA ASN A 11 58.300 -10.144 1.717 1.00 0.00 C ATOM 159 C ASN A 11 57.081 -10.345 2.613 1.00 0.00 C ATOM 160 O ASN A 11 56.029 -10.788 2.155 1.00 0.00 O ATOM 161 CB ASN A 11 59.584 -10.481 2.479 1.00 0.00 C ATOM 162 CG ASN A 11 60.773 -10.664 1.557 1.00 0.00 C ATOM 163 OD1 ASN A 11 61.713 -9.870 1.570 1.00 0.00 O ATOM 164 ND2 ASN A 11 60.737 -11.716 0.747 1.00 0.00 N ATOM 0 H ASN A 11 57.879 -8.091 1.777 1.00 0.00 H new ATOM 0 HA ASN A 11 58.203 -10.820 0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 11 59.800 -9.685 3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.432 -11.393 3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 11 61.509 -11.890 0.103 1.00 0.00 H new ATOM 0 HD22 ASN A 11 59.938 -12.349 0.769 1.00 0.00 H new ATOM 171 N GLY A 12 57.228 -10.019 3.895 1.00 0.00 N ATOM 172 CA GLY A 12 56.131 -10.176 4.830 1.00 0.00 C ATOM 173 C GLY A 12 55.767 -8.882 5.534 1.00 0.00 C ATOM 174 O GLY A 12 54.818 -8.845 6.316 1.00 0.00 O ATOM 0 H GLY A 12 58.088 -9.649 4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.257 -10.553 4.298 1.00 0.00 H new ATOM 0 HA3 GLY A 12 56.399 -10.926 5.574 1.00 0.00 H new ATOM 178 N GLN A 13 56.516 -7.818 5.256 1.00 0.00 N ATOM 179 CA GLN A 13 56.254 -6.527 5.869 1.00 0.00 C ATOM 180 C GLN A 13 55.633 -5.587 4.839 1.00 0.00 C ATOM 181 O GLN A 13 54.537 -5.843 4.340 1.00 0.00 O ATOM 182 CB GLN A 13 57.549 -5.930 6.441 1.00 0.00 C ATOM 183 CG GLN A 13 58.161 -6.740 7.581 1.00 0.00 C ATOM 184 CD GLN A 13 58.240 -8.230 7.299 1.00 0.00 C ATOM 185 OE1 GLN A 13 57.742 -9.045 8.075 1.00 0.00 O ATOM 186 NE2 GLN A 13 58.870 -8.594 6.190 1.00 0.00 N ATOM 0 H GLN A 13 57.306 -7.828 4.611 1.00 0.00 H new ATOM 0 HA GLN A 13 55.553 -6.659 6.693 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.281 -5.843 5.638 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.344 -4.920 6.797 1.00 0.00 H new ATOM 0 HG2 GLN A 13 59.164 -6.364 7.784 1.00 0.00 H new ATOM 0 HG3 GLN A 13 57.572 -6.581 8.484 1.00 0.00 H new ATOM 0 HE21 GLN A 13 59.269 -7.885 5.574 1.00 0.00 H new ATOM 0 HE22 GLN A 13 58.956 -9.582 5.953 1.00 0.00 H new ATOM 195 N VAL A 14 56.338 -4.509 4.512 1.00 0.00 N ATOM 196 CA VAL A 14 55.864 -3.546 3.532 1.00 0.00 C ATOM 197 C VAL A 14 56.987 -2.590 3.165 1.00 0.00 C ATOM 198 O VAL A 14 57.404 -1.770 3.982 1.00 0.00 O ATOM 199 CB VAL A 14 54.663 -2.707 4.040 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.519 -2.757 3.041 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.200 -3.160 5.417 1.00 0.00 C ATOM 0 H VAL A 14 57.246 -4.282 4.917 1.00 0.00 H new ATOM 0 HA VAL A 14 55.534 -4.123 2.668 1.00 0.00 H new ATOM 0 HB VAL A 14 54.998 -1.674 4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.684 -2.163 3.413 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.853 -2.354 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.198 -3.790 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.357 -2.547 5.737 1.00 0.00 H new ATOM 0 HG22 VAL A 14 53.893 -4.205 5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.018 -3.053 6.129 1.00 0.00 H new ATOM 211 N CYS A 15 57.464 -2.691 1.933 1.00 0.00 N ATOM 212 CA CYS A 15 58.530 -1.822 1.449 1.00 0.00 C ATOM 213 C CYS A 15 59.876 -2.162 2.080 1.00 0.00 C ATOM 214 O CYS A 15 60.645 -1.266 2.432 1.00 0.00 O ATOM 215 CB CYS A 15 58.199 -0.362 1.750 1.00 0.00 C ATOM 216 SG CYS A 15 57.668 0.606 0.298 1.00 0.00 S ATOM 0 H CYS A 15 57.129 -3.368 1.247 1.00 0.00 H new ATOM 0 HA CYS A 15 58.604 -1.979 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.410 -0.329 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 59.077 0.114 2.187 1.00 0.00 H new ATOM 221 N GLY A 16 60.162 -3.443 2.240 1.00 0.00 N ATOM 222 CA GLY A 16 61.419 -3.822 2.849 1.00 0.00 C ATOM 223 C GLY A 16 61.540 -3.254 4.248 1.00 0.00 C ATOM 224 O GLY A 16 62.605 -2.799 4.661 1.00 0.00 O ATOM 0 H GLY A 16 59.558 -4.217 1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.496 -4.909 2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.246 -3.465 2.235 1.00 0.00 H new ATOM 228 N GLY A 17 60.420 -3.282 4.971 1.00 0.00 N ATOM 229 CA GLY A 17 60.374 -2.769 6.328 1.00 0.00 C ATOM 230 C GLY A 17 60.673 -1.281 6.396 1.00 0.00 C ATOM 231 O GLY A 17 61.537 -0.788 5.671 1.00 0.00 O ATOM 0 H GLY A 17 59.534 -3.657 4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 17 59.388 -2.958 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 17 61.094 -3.310 6.942 1.00 0.00 H new ATOM 235 N PRO A 18 59.965 -0.528 7.262 1.00 0.00 N ATOM 236 CA PRO A 18 60.170 0.919 7.402 1.00 0.00 C ATOM 237 C PRO A 18 61.603 1.267 7.784 1.00 0.00 C ATOM 238 O PRO A 18 62.115 2.322 7.408 1.00 0.00 O ATOM 239 CB PRO A 18 59.198 1.327 8.518 1.00 0.00 C ATOM 240 CG PRO A 18 58.837 0.056 9.209 1.00 0.00 C ATOM 241 CD PRO A 18 58.914 -1.020 8.165 1.00 0.00 C ATOM 0 HA PRO A 18 59.991 1.442 6.463 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.664 2.031 9.208 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.314 1.818 8.110 1.00 0.00 H new ATOM 0 HG2 PRO A 18 59.522 -0.149 10.032 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.836 0.115 9.635 1.00 0.00 H new ATOM 0 HD2 PRO A 18 59.174 -1.986 8.599 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.964 -1.149 7.647 1.00 0.00 H new ATOM 249 N GLY A 19 62.253 0.375 8.525 1.00 0.00 N ATOM 250 CA GLY A 19 63.627 0.616 8.928 1.00 0.00 C ATOM 251 C GLY A 19 64.508 0.975 7.748 1.00 0.00 C ATOM 252 O GLY A 19 65.399 1.817 7.857 1.00 0.00 O ATOM 0 H GLY A 19 61.856 -0.506 8.852 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.654 1.423 9.660 1.00 0.00 H new ATOM 0 HA3 GLY A 19 64.023 -0.273 9.419 1.00 0.00 H new ATOM 256 N ARG A 20 64.246 0.331 6.615 1.00 0.00 N ATOM 257 CA ARG A 20 65.004 0.576 5.399 1.00 0.00 C ATOM 258 C ARG A 20 64.276 1.564 4.493 1.00 0.00 C ATOM 259 O ARG A 20 64.887 2.480 3.942 1.00 0.00 O ATOM 260 CB ARG A 20 65.238 -0.739 4.660 1.00 0.00 C ATOM 261 CG ARG A 20 65.991 -1.766 5.486 1.00 0.00 C ATOM 262 CD ARG A 20 65.265 -3.098 5.529 1.00 0.00 C ATOM 263 NE ARG A 20 64.262 -3.131 6.588 1.00 0.00 N ATOM 264 CZ ARG A 20 63.812 -4.250 7.153 1.00 0.00 C ATOM 265 NH1 ARG A 20 64.263 -5.433 6.754 1.00 0.00 N ATOM 266 NH2 ARG A 20 62.905 -4.186 8.118 1.00 0.00 N ATOM 0 H ARG A 20 63.510 -0.368 6.517 1.00 0.00 H new ATOM 0 HA ARG A 20 65.965 1.011 5.674 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.276 -1.157 4.362 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.796 -0.539 3.745 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.987 -1.909 5.068 1.00 0.00 H new ATOM 0 HG3 ARG A 20 66.122 -1.391 6.501 1.00 0.00 H new ATOM 0 HD2 ARG A 20 64.786 -3.283 4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 20 65.986 -3.901 5.685 1.00 0.00 H new ATOM 0 HE ARG A 20 63.882 -2.243 6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 20 64.959 -5.489 6.010 1.00 0.00 H new ATOM 0 HH12 ARG A 20 63.914 -6.286 7.191 1.00 0.00 H new ATOM 0 HH21 ARG A 20 62.552 -3.280 8.427 1.00 0.00 H new ATOM 0 HH22 ARG A 20 62.560 -5.043 8.551 1.00 0.00 H new ATOM 280 N GLY A 21 62.966 1.377 4.347 1.00 0.00 N ATOM 281 CA GLY A 21 62.184 2.268 3.508 1.00 0.00 C ATOM 282 C GLY A 21 60.721 2.323 3.903 1.00 0.00 C ATOM 283 O GLY A 21 60.107 1.300 4.204 1.00 0.00 O ATOM 0 H GLY A 21 62.435 0.628 4.792 1.00 0.00 H new ATOM 0 HA2 GLY A 21 62.607 3.271 3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 21 62.262 1.943 2.471 1.00 0.00 H new ATOM 287 N LEU A 22 60.172 3.531 3.908 1.00 0.00 N ATOM 288 CA LEU A 22 58.786 3.754 4.275 1.00 0.00 C ATOM 289 C LEU A 22 57.901 3.958 3.052 1.00 0.00 C ATOM 290 O LEU A 22 58.266 4.672 2.120 1.00 0.00 O ATOM 291 CB LEU A 22 58.696 4.990 5.170 1.00 0.00 C ATOM 292 CG LEU A 22 58.589 4.692 6.655 1.00 0.00 C ATOM 293 CD1 LEU A 22 59.939 4.274 7.216 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.039 5.892 7.407 1.00 0.00 C ATOM 0 H LEU A 22 60.677 4.381 3.657 1.00 0.00 H new ATOM 0 HA LEU A 22 58.432 2.869 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 22 59.577 5.610 5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 22 57.829 5.578 4.868 1.00 0.00 H new ATOM 0 HG LEU A 22 57.894 3.863 6.788 1.00 0.00 H new ATOM 0 HD11 LEU A 22 59.841 4.065 8.281 1.00 0.00 H new ATOM 0 HD12 LEU A 22 60.286 3.378 6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 22 60.659 5.079 7.069 1.00 0.00 H new ATOM 0 HD21 LEU A 22 57.971 5.656 8.469 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.703 6.745 7.267 1.00 0.00 H new ATOM 0 HD23 LEU A 22 57.048 6.137 7.026 1.00 0.00 H new ATOM 306 N CYS A 23 56.718 3.356 3.090 1.00 0.00 N ATOM 307 CA CYS A 23 55.752 3.501 2.011 1.00 0.00 C ATOM 308 C CYS A 23 54.953 4.772 2.246 1.00 0.00 C ATOM 309 O CYS A 23 54.720 5.151 3.395 1.00 0.00 O ATOM 310 CB CYS A 23 54.818 2.282 1.960 1.00 0.00 C ATOM 311 SG CYS A 23 53.060 2.675 1.649 1.00 0.00 S ATOM 0 H CYS A 23 56.406 2.762 3.858 1.00 0.00 H new ATOM 0 HA CYS A 23 56.273 3.564 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 23 55.168 1.606 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 23 54.894 1.744 2.905 1.00 0.00 H new ATOM 316 N PHE A 24 54.538 5.444 1.179 1.00 0.00 N ATOM 317 CA PHE A 24 53.781 6.670 1.352 1.00 0.00 C ATOM 318 C PHE A 24 52.884 6.961 0.183 1.00 0.00 C ATOM 319 O PHE A 24 52.756 6.175 -0.750 1.00 0.00 O ATOM 320 CB PHE A 24 54.732 7.851 1.553 1.00 0.00 C ATOM 321 CG PHE A 24 55.276 7.924 2.934 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.426 7.936 4.024 1.00 0.00 C ATOM 323 CD2 PHE A 24 56.637 7.950 3.137 1.00 0.00 C ATOM 324 CE1 PHE A 24 54.937 7.967 5.311 1.00 0.00 C ATOM 325 CE2 PHE A 24 57.160 7.987 4.416 1.00 0.00 C ATOM 326 CZ PHE A 24 56.307 7.993 5.506 1.00 0.00 C ATOM 0 H PHE A 24 54.708 5.168 0.212 1.00 0.00 H new ATOM 0 HA PHE A 24 53.153 6.531 2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 24 55.558 7.771 0.846 1.00 0.00 H new ATOM 0 HB3 PHE A 24 54.206 8.778 1.325 1.00 0.00 H new ATOM 0 HD1 PHE A 24 53.357 7.921 3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 24 57.304 7.941 2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 24 54.269 7.971 6.159 1.00 0.00 H new ATOM 0 HE2 PHE A 24 58.230 8.011 4.564 1.00 0.00 H new ATOM 0 HZ PHE A 24 56.710 8.018 6.508 1.00 0.00 H new ATOM 336 N CYS A 25 52.288 8.134 0.268 1.00 0.00 N ATOM 337 CA CYS A 25 51.403 8.664 -0.736 1.00 0.00 C ATOM 338 C CYS A 25 51.812 8.198 -2.143 1.00 0.00 C ATOM 339 O CYS A 25 52.619 8.837 -2.818 1.00 0.00 O ATOM 340 CB CYS A 25 51.466 10.185 -0.576 1.00 0.00 C ATOM 341 SG CYS A 25 51.286 11.167 -2.104 1.00 0.00 S ATOM 0 H CYS A 25 52.414 8.759 1.064 1.00 0.00 H new ATOM 0 HA CYS A 25 50.381 8.307 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 25 50.684 10.488 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.420 10.441 -0.115 1.00 0.00 H new ATOM 346 N GLY A 26 51.252 7.066 -2.563 1.00 0.00 N ATOM 347 CA GLY A 26 51.562 6.515 -3.870 1.00 0.00 C ATOM 348 C GLY A 26 53.051 6.318 -4.101 1.00 0.00 C ATOM 349 O GLY A 26 53.496 6.262 -5.247 1.00 0.00 O ATOM 0 H GLY A 26 50.586 6.519 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.054 5.557 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 26 51.167 7.178 -4.639 1.00 0.00 H new ATOM 353 N LYS A 27 53.829 6.215 -3.022 1.00 0.00 N ATOM 354 CA LYS A 27 55.272 6.032 -3.148 1.00 0.00 C ATOM 355 C LYS A 27 55.882 5.352 -1.927 1.00 0.00 C ATOM 356 O LYS A 27 55.175 4.802 -1.091 1.00 0.00 O ATOM 357 CB LYS A 27 55.953 7.384 -3.393 1.00 0.00 C ATOM 358 CG LYS A 27 55.719 7.949 -4.785 1.00 0.00 C ATOM 359 CD LYS A 27 56.279 7.032 -5.861 1.00 0.00 C ATOM 360 CE LYS A 27 56.611 7.801 -7.130 1.00 0.00 C ATOM 361 NZ LYS A 27 56.241 7.038 -8.354 1.00 0.00 N ATOM 0 H LYS A 27 53.487 6.255 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 27 55.441 5.374 -4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 27 55.592 8.101 -2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.025 7.274 -3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 27 54.650 8.090 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 27 56.186 8.931 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 27 57.176 6.538 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 27 55.555 6.250 -6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 27 56.085 8.756 -7.124 1.00 0.00 H new ATOM 0 HE3 LYS A 27 57.678 8.025 -7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 56.483 7.596 -9.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 56.762 6.138 -8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 55.219 6.846 -8.348 1.00 0.00 H new ATOM 375 N CYS A 28 57.212 5.388 -1.854 1.00 0.00 N ATOM 376 CA CYS A 28 57.954 4.785 -0.754 1.00 0.00 C ATOM 377 C CYS A 28 59.282 5.515 -0.568 1.00 0.00 C ATOM 378 O CYS A 28 60.213 5.340 -1.354 1.00 0.00 O ATOM 379 CB CYS A 28 58.199 3.296 -1.021 1.00 0.00 C ATOM 380 SG CYS A 28 58.714 2.342 0.447 1.00 0.00 S ATOM 0 H CYS A 28 57.802 5.836 -2.555 1.00 0.00 H new ATOM 0 HA CYS A 28 57.365 4.875 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.286 2.856 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.965 3.198 -1.790 1.00 0.00 H new ATOM 385 N ARG A 29 59.355 6.346 0.466 1.00 0.00 N ATOM 386 CA ARG A 29 60.556 7.121 0.748 1.00 0.00 C ATOM 387 C ARG A 29 61.551 6.308 1.560 1.00 0.00 C ATOM 388 O ARG A 29 61.478 6.254 2.787 1.00 0.00 O ATOM 389 CB ARG A 29 60.198 8.404 1.499 1.00 0.00 C ATOM 390 CG ARG A 29 60.092 9.625 0.598 1.00 0.00 C ATOM 391 CD ARG A 29 58.698 10.235 0.640 1.00 0.00 C ATOM 392 NE ARG A 29 58.738 11.695 0.670 1.00 0.00 N ATOM 393 CZ ARG A 29 57.691 12.458 0.973 1.00 0.00 C ATOM 394 NH1 ARG A 29 56.522 11.904 1.275 1.00 0.00 N ATOM 395 NH2 ARG A 29 57.810 13.779 0.975 1.00 0.00 N ATOM 0 H ARG A 29 58.592 6.500 1.125 1.00 0.00 H new ATOM 0 HA ARG A 29 61.018 7.382 -0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.249 8.260 2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 29 60.952 8.591 2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.825 10.370 0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.336 9.344 -0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 29 58.132 9.906 -0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 29 58.169 9.869 1.520 1.00 0.00 H new ATOM 0 HE ARG A 29 59.620 12.156 0.446 1.00 0.00 H new ATOM 0 HH11 ARG A 29 56.424 10.889 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 29 55.723 12.494 1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 29 58.705 14.211 0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 29 57.007 14.363 1.207 1.00 0.00 H new ATOM 409 N CYS A 30 62.484 5.682 0.860 1.00 0.00 N ATOM 410 CA CYS A 30 63.507 4.870 1.510 1.00 0.00 C ATOM 411 C CYS A 30 64.786 5.674 1.719 1.00 0.00 C ATOM 412 O CYS A 30 64.957 6.751 1.148 1.00 0.00 O ATOM 413 CB CYS A 30 63.816 3.595 0.708 1.00 0.00 C ATOM 414 SG CYS A 30 62.783 3.325 -0.775 1.00 0.00 S ATOM 0 H CYS A 30 62.556 5.719 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 30 63.111 4.572 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.861 3.625 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.703 2.735 1.369 1.00 0.00 H new ATOM 419 N HIS A 31 65.679 5.141 2.546 1.00 0.00 N ATOM 420 CA HIS A 31 66.944 5.806 2.838 1.00 0.00 C ATOM 421 C HIS A 31 67.996 5.465 1.786 1.00 0.00 C ATOM 422 O HIS A 31 67.878 4.465 1.078 1.00 0.00 O ATOM 423 CB HIS A 31 67.449 5.404 4.228 1.00 0.00 C ATOM 424 CG HIS A 31 66.360 5.254 5.245 1.00 0.00 C ATOM 425 ND1 HIS A 31 65.211 6.019 5.237 1.00 0.00 N ATOM 426 CD2 HIS A 31 66.246 4.420 6.306 1.00 0.00 C ATOM 427 CE1 HIS A 31 64.440 5.663 6.249 1.00 0.00 C ATOM 428 NE2 HIS A 31 65.044 4.694 6.912 1.00 0.00 N ATOM 0 H HIS A 31 65.550 4.250 3.026 1.00 0.00 H new ATOM 0 HA HIS A 31 66.771 6.882 2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.992 4.462 4.149 1.00 0.00 H new ATOM 0 HB3 HIS A 31 68.159 6.153 4.577 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.966 3.678 6.618 1.00 0.00 H new ATOM 0 HE1 HIS A 31 63.479 6.092 6.493 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.677 4.225 7.740 1.00 0.00 H new ATOM 437 N PRO A 32 69.043 6.298 1.672 1.00 0.00 N ATOM 438 CA PRO A 32 70.122 6.086 0.704 1.00 0.00 C ATOM 439 C PRO A 32 70.877 4.800 0.955 1.00 0.00 C ATOM 440 O PRO A 32 71.562 4.641 1.966 1.00 0.00 O ATOM 441 CB PRO A 32 71.042 7.296 0.897 1.00 0.00 C ATOM 442 CG PRO A 32 70.223 8.299 1.641 1.00 0.00 C ATOM 443 CD PRO A 32 69.259 7.510 2.477 1.00 0.00 C ATOM 0 HA PRO A 32 69.735 5.996 -0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.936 7.025 1.458 1.00 0.00 H new ATOM 0 HB3 PRO A 32 71.375 7.694 -0.062 1.00 0.00 H new ATOM 0 HG2 PRO A 32 70.854 8.931 2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 32 69.694 8.958 0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 32 69.673 7.275 3.458 1.00 0.00 H new ATOM 0 HD3 PRO A 32 68.330 8.055 2.645 1.00 0.00 H new ATOM 451 N GLY A 33 70.748 3.890 0.008 1.00 0.00 N ATOM 452 CA GLY A 33 71.419 2.620 0.101 1.00 0.00 C ATOM 453 C GLY A 33 70.452 1.455 0.205 1.00 0.00 C ATOM 454 O GLY A 33 70.788 0.409 0.762 1.00 0.00 O ATOM 0 H GLY A 33 70.183 4.013 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.054 2.484 -0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 33 72.074 2.622 0.972 1.00 0.00 H new ATOM 458 N PHE A 34 69.250 1.635 -0.332 1.00 0.00 N ATOM 459 CA PHE A 34 68.233 0.591 -0.298 1.00 0.00 C ATOM 460 C PHE A 34 67.563 0.444 -1.660 1.00 0.00 C ATOM 461 O PHE A 34 67.468 1.407 -2.422 1.00 0.00 O ATOM 462 CB PHE A 34 67.185 0.905 0.772 1.00 0.00 C ATOM 463 CG PHE A 34 67.708 0.791 2.175 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.423 -0.328 2.574 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.486 1.802 3.096 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.906 -0.435 3.864 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.967 1.701 4.388 1.00 0.00 C ATOM 468 CZ PHE A 34 68.677 0.580 4.772 1.00 0.00 C ATOM 0 H PHE A 34 68.956 2.495 -0.796 1.00 0.00 H new ATOM 0 HA PHE A 34 68.721 -0.352 -0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.808 1.915 0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.340 0.227 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.604 -1.125 1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.930 2.680 2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 34 69.462 -1.312 4.162 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.788 2.497 5.096 1.00 0.00 H new ATOM 0 HZ PHE A 34 69.053 0.497 5.781 1.00 0.00 H new ATOM 478 N GLU A 35 67.099 -0.765 -1.963 1.00 0.00 N ATOM 479 CA GLU A 35 66.440 -1.031 -3.235 1.00 0.00 C ATOM 480 C GLU A 35 65.491 -2.223 -3.123 1.00 0.00 C ATOM 481 O GLU A 35 64.291 -2.047 -2.935 1.00 0.00 O ATOM 482 CB GLU A 35 67.478 -1.281 -4.331 1.00 0.00 C ATOM 483 CG GLU A 35 67.907 -0.017 -5.058 1.00 0.00 C ATOM 484 CD GLU A 35 69.343 0.370 -4.761 1.00 0.00 C ATOM 485 OE1 GLU A 35 70.251 -0.428 -5.081 1.00 0.00 O ATOM 486 OE2 GLU A 35 69.562 1.469 -4.211 1.00 0.00 O ATOM 0 H GLU A 35 67.168 -1.574 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 35 65.852 -0.153 -3.500 1.00 0.00 H new ATOM 0 HB2 GLU A 35 68.356 -1.752 -3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 35 67.068 -1.986 -5.055 1.00 0.00 H new ATOM 0 HG2 GLU A 35 67.789 -0.162 -6.132 1.00 0.00 H new ATOM 0 HG3 GLU A 35 67.248 0.803 -4.773 1.00 0.00 H new ATOM 493 N GLY A 36 66.028 -3.437 -3.244 1.00 0.00 N ATOM 494 CA GLY A 36 65.192 -4.626 -3.152 1.00 0.00 C ATOM 495 C GLY A 36 63.961 -4.531 -4.029 1.00 0.00 C ATOM 496 O GLY A 36 63.940 -3.767 -4.994 1.00 0.00 O ATOM 0 H GLY A 36 67.019 -3.618 -3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 36 65.775 -5.501 -3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 36 64.887 -4.774 -2.116 1.00 0.00 H new ATOM 500 N SER A 37 62.912 -5.267 -3.669 1.00 0.00 N ATOM 501 CA SER A 37 61.665 -5.207 -4.413 1.00 0.00 C ATOM 502 C SER A 37 60.939 -3.924 -4.026 1.00 0.00 C ATOM 503 O SER A 37 59.953 -3.527 -4.646 1.00 0.00 O ATOM 504 CB SER A 37 60.793 -6.427 -4.105 1.00 0.00 C ATOM 505 OG SER A 37 60.142 -6.898 -5.273 1.00 0.00 O ATOM 0 H SER A 37 62.904 -5.905 -2.873 1.00 0.00 H new ATOM 0 HA SER A 37 61.873 -5.211 -5.483 1.00 0.00 H new ATOM 0 HB2 SER A 37 61.409 -7.221 -3.683 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.050 -6.166 -3.351 1.00 0.00 H new ATOM 0 HG SER A 37 59.593 -7.678 -5.049 1.00 0.00 H new ATOM 511 N ALA A 38 61.463 -3.289 -2.980 1.00 0.00 N ATOM 512 CA ALA A 38 60.930 -2.052 -2.454 1.00 0.00 C ATOM 513 C ALA A 38 62.064 -1.168 -1.980 1.00 0.00 C ATOM 514 O ALA A 38 62.505 -0.261 -2.685 1.00 0.00 O ATOM 515 CB ALA A 38 60.014 -2.345 -1.294 1.00 0.00 C ATOM 0 H ALA A 38 62.280 -3.630 -2.473 1.00 0.00 H new ATOM 0 HA ALA A 38 60.373 -1.543 -3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.615 -1.410 -0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.192 -2.978 -1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.571 -2.859 -0.511 1.00 0.00 H new ATOM 521 N CYS A 39 62.551 -1.467 -0.775 1.00 0.00 N ATOM 522 CA CYS A 39 63.653 -0.732 -0.195 1.00 0.00 C ATOM 523 C CYS A 39 64.386 -1.584 0.841 1.00 0.00 C ATOM 524 O CYS A 39 64.744 -1.098 1.913 1.00 0.00 O ATOM 525 CB CYS A 39 63.184 0.569 0.464 1.00 0.00 C ATOM 526 SG CYS A 39 61.930 1.507 -0.469 1.00 0.00 S ATOM 0 H CYS A 39 62.191 -2.219 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 39 64.332 -0.482 -1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.779 0.333 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 39 64.051 1.210 0.621 1.00 0.00 H new ATOM 531 N GLN A 40 64.584 -2.859 0.531 1.00 0.00 N ATOM 532 CA GLN A 40 65.249 -3.774 1.461 1.00 0.00 C ATOM 533 C GLN A 40 66.728 -3.968 1.133 1.00 0.00 C ATOM 534 O GLN A 40 67.544 -4.193 2.027 1.00 0.00 O ATOM 535 CB GLN A 40 64.540 -5.131 1.460 1.00 0.00 C ATOM 536 CG GLN A 40 64.765 -5.937 0.189 1.00 0.00 C ATOM 537 CD GLN A 40 63.497 -6.143 -0.609 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.255 -7.225 -1.145 1.00 0.00 O ATOM 539 NE2 GLN A 40 62.677 -5.105 -0.693 1.00 0.00 N ATOM 0 H GLN A 40 64.297 -3.285 -0.350 1.00 0.00 H new ATOM 0 HA GLN A 40 65.189 -3.322 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 40 64.886 -5.712 2.315 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.470 -4.972 1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.501 -5.427 -0.433 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.186 -6.908 0.450 1.00 0.00 H new ATOM 0 HE21 GLN A 40 62.917 -4.227 -0.233 1.00 0.00 H new ATOM 0 HE22 GLN A 40 61.806 -5.184 -1.218 1.00 0.00 H new ATOM 548 N ALA A 41 67.068 -3.907 -0.147 1.00 0.00 N ATOM 549 CA ALA A 41 68.446 -4.107 -0.575 1.00 0.00 C ATOM 550 C ALA A 41 69.177 -2.782 -0.761 1.00 0.00 C ATOM 551 O ALA A 41 69.183 -2.263 -1.897 1.00 0.00 O ATOM 552 CB ALA A 41 68.472 -4.922 -1.857 1.00 0.00 C ATOM 553 OXT ALA A 41 69.741 -2.275 0.231 1.00 0.00 O ATOM 0 H ALA A 41 66.411 -3.721 -0.905 1.00 0.00 H new ATOM 0 HA ALA A 41 68.970 -4.655 0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.505 -5.069 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.005 -5.891 -1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 41 67.926 -4.391 -2.637 1.00 0.00 H new TER 559 ALA A 41