USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=5 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 Single : A 1 GLU N :NH3+ -176:sc= -0.182 (180deg=-0.224) USER MOD Single : A 4 THR OG1 : rot 52:sc= 0.216 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.408 USER MOD Single : A 11 ASN : amide:sc= -0.285 K(o=-0.29,f=-1.6!) USER MOD Single : A 13 GLN : amide:sc=-0.00854 X(o=-0.0085,f=-0.27) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -4.79! C(o=-4.8!,f=-9.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= -3.38 F(o=-5.2,f=-3.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 43.405 11.687 -0.932 1.00 0.00 N ATOM 2 CA GLU A 1 43.463 11.837 -2.410 1.00 0.00 C ATOM 3 C GLU A 1 44.461 10.862 -3.028 1.00 0.00 C ATOM 4 O GLU A 1 44.308 10.447 -4.176 1.00 0.00 O ATOM 5 CB GLU A 1 43.858 13.279 -2.740 1.00 0.00 C ATOM 6 CG GLU A 1 45.229 13.673 -2.213 1.00 0.00 C ATOM 7 CD GLU A 1 46.073 14.383 -3.253 1.00 0.00 C ATOM 8 OE1 GLU A 1 46.612 13.698 -4.147 1.00 0.00 O ATOM 9 OE2 GLU A 1 46.195 15.623 -3.173 1.00 0.00 O ATOM 0 H1 GLU A 1 42.670 12.315 -0.548 1.00 0.00 H new ATOM 0 H2 GLU A 1 43.178 10.701 -0.692 1.00 0.00 H new ATOM 0 H3 GLU A 1 44.326 11.940 -0.521 1.00 0.00 H new ATOM 0 HA GLU A 1 42.483 11.610 -2.829 1.00 0.00 H new ATOM 0 HB2 GLU A 1 43.842 13.412 -3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 1 43.111 13.955 -2.325 1.00 0.00 H new ATOM 0 HG2 GLU A 1 45.108 14.321 -1.345 1.00 0.00 H new ATOM 0 HG3 GLU A 1 45.754 12.780 -1.873 1.00 0.00 H new ATOM 18 N CYS A 2 45.483 10.498 -2.258 1.00 0.00 N ATOM 19 CA CYS A 2 46.504 9.572 -2.730 1.00 0.00 C ATOM 20 C CYS A 2 46.382 8.225 -2.021 1.00 0.00 C ATOM 21 O CYS A 2 45.902 7.251 -2.601 1.00 0.00 O ATOM 22 CB CYS A 2 47.896 10.161 -2.506 1.00 0.00 C ATOM 23 SG CYS A 2 48.832 10.461 -4.041 1.00 0.00 S ATOM 0 H CYS A 2 45.625 10.831 -1.304 1.00 0.00 H new ATOM 0 HA CYS A 2 46.355 9.413 -3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 2 47.798 11.101 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.467 9.484 -1.871 1.00 0.00 H new ATOM 28 N ASP A 3 46.809 8.179 -0.759 1.00 0.00 N ATOM 29 CA ASP A 3 46.735 6.953 0.034 1.00 0.00 C ATOM 30 C ASP A 3 47.770 5.929 -0.422 1.00 0.00 C ATOM 31 O ASP A 3 48.633 6.224 -1.248 1.00 0.00 O ATOM 32 CB ASP A 3 45.337 6.342 -0.079 1.00 0.00 C ATOM 33 CG ASP A 3 44.668 6.168 1.269 1.00 0.00 C ATOM 34 OD1 ASP A 3 45.390 6.075 2.283 1.00 0.00 O ATOM 35 OD2 ASP A 3 43.420 6.122 1.311 1.00 0.00 O ATOM 0 H ASP A 3 47.209 8.976 -0.265 1.00 0.00 H new ATOM 0 HA ASP A 3 46.944 7.216 1.071 1.00 0.00 H new ATOM 0 HB2 ASP A 3 44.716 6.978 -0.709 1.00 0.00 H new ATOM 0 HB3 ASP A 3 45.406 5.373 -0.574 1.00 0.00 H new ATOM 40 N THR A 4 47.651 4.713 0.108 1.00 0.00 N ATOM 41 CA THR A 4 48.548 3.628 -0.259 1.00 0.00 C ATOM 42 C THR A 4 48.026 2.977 -1.530 1.00 0.00 C ATOM 43 O THR A 4 47.404 1.916 -1.498 1.00 0.00 O ATOM 44 CB THR A 4 48.641 2.599 0.868 1.00 0.00 C ATOM 45 OG1 THR A 4 47.349 2.237 1.324 1.00 0.00 O ATOM 46 CG2 THR A 4 49.429 3.090 2.064 1.00 0.00 C ATOM 0 H THR A 4 46.940 4.458 0.793 1.00 0.00 H new ATOM 0 HA THR A 4 49.549 4.024 -0.430 1.00 0.00 H new ATOM 0 HB THR A 4 49.162 1.744 0.436 1.00 0.00 H new ATOM 0 HG1 THR A 4 46.796 1.969 0.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 49.456 2.311 2.826 1.00 0.00 H new ATOM 0 HG22 THR A 4 50.446 3.331 1.755 1.00 0.00 H new ATOM 0 HG23 THR A 4 48.953 3.981 2.472 1.00 0.00 H new ATOM 54 N ILE A 5 48.259 3.655 -2.643 1.00 0.00 N ATOM 55 CA ILE A 5 47.806 3.218 -3.934 1.00 0.00 C ATOM 56 C ILE A 5 48.908 2.506 -4.695 1.00 0.00 C ATOM 57 O ILE A 5 48.661 1.749 -5.634 1.00 0.00 O ATOM 58 CB ILE A 5 47.307 4.439 -4.723 1.00 0.00 C ATOM 59 CG1 ILE A 5 47.180 4.120 -6.196 1.00 0.00 C ATOM 60 CG2 ILE A 5 48.211 5.622 -4.506 1.00 0.00 C ATOM 61 CD1 ILE A 5 45.953 4.721 -6.844 1.00 0.00 C ATOM 0 H ILE A 5 48.776 4.534 -2.665 1.00 0.00 H new ATOM 0 HA ILE A 5 46.993 2.504 -3.802 1.00 0.00 H new ATOM 0 HB ILE A 5 46.316 4.697 -4.350 1.00 0.00 H new ATOM 0 HG12 ILE A 5 48.068 4.481 -6.715 1.00 0.00 H new ATOM 0 HG13 ILE A 5 47.154 3.038 -6.324 1.00 0.00 H new ATOM 0 HG21 ILE A 5 47.838 6.474 -5.074 1.00 0.00 H new ATOM 0 HG22 ILE A 5 48.232 5.874 -3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 5 49.219 5.376 -4.841 1.00 0.00 H new ATOM 0 HD11 ILE A 5 45.929 4.450 -7.899 1.00 0.00 H new ATOM 0 HD12 ILE A 5 45.058 4.341 -6.351 1.00 0.00 H new ATOM 0 HD13 ILE A 5 45.986 5.806 -6.749 1.00 0.00 H new ATOM 73 N ASN A 6 50.117 2.767 -4.274 1.00 0.00 N ATOM 74 CA ASN A 6 51.291 2.176 -4.894 1.00 0.00 C ATOM 75 C ASN A 6 52.342 1.811 -3.853 1.00 0.00 C ATOM 76 O ASN A 6 53.161 2.644 -3.466 1.00 0.00 O ATOM 77 CB ASN A 6 51.883 3.150 -5.909 1.00 0.00 C ATOM 78 CG ASN A 6 52.316 2.462 -7.189 1.00 0.00 C ATOM 79 OD1 ASN A 6 53.258 1.671 -7.194 1.00 0.00 O ATOM 80 ND2 ASN A 6 51.627 2.762 -8.283 1.00 0.00 N ATOM 0 H ASN A 6 50.324 3.392 -3.495 1.00 0.00 H new ATOM 0 HA ASN A 6 50.984 1.260 -5.400 1.00 0.00 H new ATOM 0 HB2 ASN A 6 51.146 3.917 -6.144 1.00 0.00 H new ATOM 0 HB3 ASN A 6 52.740 3.657 -5.465 1.00 0.00 H new ATOM 0 HD21 ASN A 6 51.872 2.331 -9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 6 50.853 3.424 -8.232 1.00 0.00 H new ATOM 87 N CYS A 7 52.321 0.559 -3.410 1.00 0.00 N ATOM 88 CA CYS A 7 53.285 0.090 -2.424 1.00 0.00 C ATOM 89 C CYS A 7 53.865 -1.254 -2.822 1.00 0.00 C ATOM 90 O CYS A 7 53.141 -2.169 -3.215 1.00 0.00 O ATOM 91 CB CYS A 7 52.648 -0.027 -1.040 1.00 0.00 C ATOM 92 SG CYS A 7 51.534 1.350 -0.607 1.00 0.00 S ATOM 0 H CYS A 7 51.650 -0.146 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 7 54.087 0.827 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.089 -0.961 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.439 -0.087 -0.293 1.00 0.00 H new ATOM 97 N GLU A 8 55.176 -1.371 -2.695 1.00 0.00 N ATOM 98 CA GLU A 8 55.868 -2.609 -3.015 1.00 0.00 C ATOM 99 C GLU A 8 56.056 -3.424 -1.748 1.00 0.00 C ATOM 100 O GLU A 8 56.095 -2.865 -0.655 1.00 0.00 O ATOM 101 CB GLU A 8 57.230 -2.319 -3.654 1.00 0.00 C ATOM 102 CG GLU A 8 57.194 -1.217 -4.700 1.00 0.00 C ATOM 103 CD GLU A 8 56.928 -1.746 -6.096 1.00 0.00 C ATOM 104 OE1 GLU A 8 57.179 -2.946 -6.333 1.00 0.00 O ATOM 105 OE2 GLU A 8 56.466 -0.961 -6.951 1.00 0.00 O ATOM 0 H GLU A 8 55.785 -0.620 -2.371 1.00 0.00 H new ATOM 0 HA GLU A 8 55.267 -3.173 -3.729 1.00 0.00 H new ATOM 0 HB2 GLU A 8 57.936 -2.042 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 8 57.607 -3.232 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 8 56.421 -0.495 -4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 8 58.144 -0.683 -4.693 1.00 0.00 H new ATOM 112 N ARG A 9 56.177 -4.736 -1.885 1.00 0.00 N ATOM 113 CA ARG A 9 56.372 -5.587 -0.722 1.00 0.00 C ATOM 114 C ARG A 9 57.546 -6.526 -0.920 1.00 0.00 C ATOM 115 O ARG A 9 57.675 -7.193 -1.946 1.00 0.00 O ATOM 116 CB ARG A 9 55.119 -6.381 -0.392 1.00 0.00 C ATOM 117 CG ARG A 9 53.902 -5.511 -0.130 1.00 0.00 C ATOM 118 CD ARG A 9 52.628 -6.339 -0.063 1.00 0.00 C ATOM 119 NE ARG A 9 51.504 -5.664 -0.705 1.00 0.00 N ATOM 120 CZ ARG A 9 50.308 -6.219 -0.882 1.00 0.00 C ATOM 121 NH1 ARG A 9 50.076 -7.458 -0.466 1.00 0.00 N ATOM 122 NH2 ARG A 9 49.340 -5.535 -1.477 1.00 0.00 N ATOM 0 H ARG A 9 56.144 -5.229 -2.777 1.00 0.00 H new ATOM 0 HA ARG A 9 56.590 -4.930 0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.900 -7.059 -1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.310 -6.998 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 9 54.035 -4.970 0.807 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.811 -4.764 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.796 -7.302 -0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 9 52.382 -6.542 0.979 1.00 0.00 H new ATOM 0 HE ARG A 9 51.644 -4.710 -1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.817 -7.989 -0.008 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.157 -7.879 -0.604 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.512 -4.583 -1.799 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.423 -5.961 -1.612 1.00 0.00 H new ATOM 136 N TYR A 10 58.409 -6.537 0.075 1.00 0.00 N ATOM 137 CA TYR A 10 59.615 -7.353 0.054 1.00 0.00 C ATOM 138 C TYR A 10 59.445 -8.679 0.778 1.00 0.00 C ATOM 139 O TYR A 10 60.036 -9.690 0.399 1.00 0.00 O ATOM 140 CB TYR A 10 60.768 -6.560 0.664 1.00 0.00 C ATOM 141 CG TYR A 10 60.752 -6.504 2.163 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.659 -5.994 2.847 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.857 -6.907 2.892 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.667 -5.888 4.215 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.871 -6.811 4.267 1.00 0.00 C ATOM 146 CZ TYR A 10 60.775 -6.298 4.926 1.00 0.00 C ATOM 147 OH TYR A 10 60.786 -6.193 6.298 1.00 0.00 O ATOM 0 H TYR A 10 58.298 -5.982 0.923 1.00 0.00 H new ATOM 0 HA TYR A 10 59.831 -7.596 -0.986 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.710 -7.001 0.338 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.741 -5.543 0.273 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.788 -5.675 2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.720 -7.302 2.377 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.809 -5.485 4.733 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.737 -7.136 4.825 1.00 0.00 H new ATOM 0 HH TYR A 10 61.640 -6.526 6.645 1.00 0.00 H new ATOM 157 N ASN A 11 58.649 -8.661 1.819 1.00 0.00 N ATOM 158 CA ASN A 11 58.407 -9.864 2.615 1.00 0.00 C ATOM 159 C ASN A 11 57.073 -9.808 3.357 1.00 0.00 C ATOM 160 O ASN A 11 56.997 -10.160 4.535 1.00 0.00 O ATOM 161 CB ASN A 11 59.548 -10.069 3.614 1.00 0.00 C ATOM 162 CG ASN A 11 59.544 -11.461 4.216 1.00 0.00 C ATOM 163 OD1 ASN A 11 58.925 -12.381 3.681 1.00 0.00 O ATOM 164 ND2 ASN A 11 60.236 -11.622 5.337 1.00 0.00 N ATOM 0 H ASN A 11 58.152 -7.832 2.144 1.00 0.00 H new ATOM 0 HA ASN A 11 58.363 -10.706 1.925 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.501 -9.895 3.114 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.466 -9.331 4.412 1.00 0.00 H new ATOM 0 HD21 ASN A 11 60.269 -12.536 5.789 1.00 0.00 H new ATOM 0 HD22 ASN A 11 60.735 -10.832 5.746 1.00 0.00 H new ATOM 171 N GLY A 12 56.022 -9.381 2.668 1.00 0.00 N ATOM 172 CA GLY A 12 54.713 -9.310 3.292 1.00 0.00 C ATOM 173 C GLY A 12 54.476 -8.012 4.044 1.00 0.00 C ATOM 174 O GLY A 12 53.341 -7.700 4.404 1.00 0.00 O ATOM 0 H GLY A 12 56.051 -9.084 1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.946 -9.423 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.601 -10.147 3.981 1.00 0.00 H new ATOM 178 N GLN A 13 55.539 -7.247 4.277 1.00 0.00 N ATOM 179 CA GLN A 13 55.419 -5.978 4.984 1.00 0.00 C ATOM 180 C GLN A 13 55.033 -4.879 4.008 1.00 0.00 C ATOM 181 O GLN A 13 53.869 -4.484 3.939 1.00 0.00 O ATOM 182 CB GLN A 13 56.740 -5.614 5.673 1.00 0.00 C ATOM 183 CG GLN A 13 57.405 -6.786 6.377 1.00 0.00 C ATOM 184 CD GLN A 13 56.826 -7.042 7.755 1.00 0.00 C ATOM 185 OE1 GLN A 13 56.703 -6.127 8.570 1.00 0.00 O ATOM 186 NE2 GLN A 13 56.464 -8.292 8.023 1.00 0.00 N ATOM 0 H GLN A 13 56.488 -7.483 3.988 1.00 0.00 H new ATOM 0 HA GLN A 13 54.645 -6.079 5.745 1.00 0.00 H new ATOM 0 HB2 GLN A 13 57.428 -5.210 4.930 1.00 0.00 H new ATOM 0 HB3 GLN A 13 56.555 -4.823 6.399 1.00 0.00 H new ATOM 0 HG2 GLN A 13 57.293 -7.683 5.767 1.00 0.00 H new ATOM 0 HG3 GLN A 13 58.474 -6.593 6.466 1.00 0.00 H new ATOM 0 HE21 GLN A 13 56.583 -9.020 7.318 1.00 0.00 H new ATOM 0 HE22 GLN A 13 56.067 -8.524 8.933 1.00 0.00 H new ATOM 195 N VAL A 14 56.023 -4.412 3.245 1.00 0.00 N ATOM 196 CA VAL A 14 55.838 -3.371 2.240 1.00 0.00 C ATOM 197 C VAL A 14 57.074 -2.489 2.151 1.00 0.00 C ATOM 198 O VAL A 14 57.337 -1.669 3.031 1.00 0.00 O ATOM 199 CB VAL A 14 54.608 -2.467 2.506 1.00 0.00 C ATOM 200 CG1 VAL A 14 54.646 -1.907 3.921 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.536 -1.343 1.481 1.00 0.00 C ATOM 0 H VAL A 14 56.983 -4.751 3.310 1.00 0.00 H new ATOM 0 HA VAL A 14 55.668 -3.897 1.301 1.00 0.00 H new ATOM 0 HB VAL A 14 53.709 -3.076 2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 14 53.773 -1.275 4.086 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.640 -2.728 4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 14 55.552 -1.316 4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.665 -0.720 1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.439 -0.736 1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.452 -1.768 0.481 1.00 0.00 H new ATOM 211 N CYS A 15 57.802 -2.643 1.060 1.00 0.00 N ATOM 212 CA CYS A 15 58.993 -1.849 0.802 1.00 0.00 C ATOM 213 C CYS A 15 60.138 -2.153 1.761 1.00 0.00 C ATOM 214 O CYS A 15 60.811 -1.237 2.237 1.00 0.00 O ATOM 215 CB CYS A 15 58.654 -0.371 0.899 1.00 0.00 C ATOM 216 SG CYS A 15 58.963 0.569 -0.634 1.00 0.00 S ATOM 0 H CYS A 15 57.586 -3.320 0.328 1.00 0.00 H new ATOM 0 HA CYS A 15 59.328 -2.111 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.603 -0.268 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 15 59.236 0.072 1.707 1.00 0.00 H new ATOM 221 N GLY A 16 60.370 -3.416 2.049 1.00 0.00 N ATOM 222 CA GLY A 16 61.453 -3.747 2.957 1.00 0.00 C ATOM 223 C GLY A 16 61.222 -3.174 4.340 1.00 0.00 C ATOM 224 O GLY A 16 62.164 -2.798 5.035 1.00 0.00 O ATOM 0 H GLY A 16 59.844 -4.209 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.553 -4.830 3.024 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.392 -3.365 2.557 1.00 0.00 H new ATOM 228 N GLY A 17 59.950 -3.116 4.735 1.00 0.00 N ATOM 229 CA GLY A 17 59.585 -2.592 6.040 1.00 0.00 C ATOM 230 C GLY A 17 59.714 -1.082 6.123 1.00 0.00 C ATOM 231 O GLY A 17 60.363 -0.465 5.278 1.00 0.00 O ATOM 0 H GLY A 17 59.161 -3.426 4.168 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.558 -2.878 6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 17 60.218 -3.049 6.800 1.00 0.00 H new ATOM 235 N PRO A 18 59.095 -0.452 7.137 1.00 0.00 N ATOM 236 CA PRO A 18 59.141 1.005 7.314 1.00 0.00 C ATOM 237 C PRO A 18 60.513 1.504 7.752 1.00 0.00 C ATOM 238 O PRO A 18 60.998 2.524 7.261 1.00 0.00 O ATOM 239 CB PRO A 18 58.106 1.261 8.410 1.00 0.00 C ATOM 240 CG PRO A 18 58.054 -0.010 9.183 1.00 0.00 C ATOM 241 CD PRO A 18 58.292 -1.110 8.186 1.00 0.00 C ATOM 0 HA PRO A 18 58.938 1.530 6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 18 58.399 2.098 9.044 1.00 0.00 H new ATOM 0 HB3 PRO A 18 57.132 1.507 7.986 1.00 0.00 H new ATOM 0 HG2 PRO A 18 58.812 -0.022 9.966 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.088 -0.130 9.673 1.00 0.00 H new ATOM 0 HD2 PRO A 18 58.825 -1.949 8.633 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.356 -1.502 7.789 1.00 0.00 H new ATOM 249 N GLY A 19 61.134 0.784 8.682 1.00 0.00 N ATOM 250 CA GLY A 19 62.445 1.174 9.175 1.00 0.00 C ATOM 251 C GLY A 19 63.417 1.514 8.060 1.00 0.00 C ATOM 252 O GLY A 19 64.337 2.310 8.248 1.00 0.00 O ATOM 0 H GLY A 19 60.753 -0.063 9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 19 62.339 2.036 9.833 1.00 0.00 H new ATOM 0 HA3 GLY A 19 62.858 0.364 9.776 1.00 0.00 H new ATOM 256 N ARG A 20 63.212 0.905 6.897 1.00 0.00 N ATOM 257 CA ARG A 20 64.076 1.142 5.745 1.00 0.00 C ATOM 258 C ARG A 20 63.372 2.007 4.705 1.00 0.00 C ATOM 259 O ARG A 20 63.927 2.997 4.232 1.00 0.00 O ATOM 260 CB ARG A 20 64.511 -0.186 5.116 1.00 0.00 C ATOM 261 CG ARG A 20 64.575 -1.362 6.087 1.00 0.00 C ATOM 262 CD ARG A 20 65.208 -0.999 7.429 1.00 0.00 C ATOM 263 NE ARG A 20 66.156 0.111 7.334 1.00 0.00 N ATOM 264 CZ ARG A 20 66.700 0.711 8.389 1.00 0.00 C ATOM 265 NH1 ARG A 20 66.397 0.312 9.618 1.00 0.00 N ATOM 266 NH2 ARG A 20 67.550 1.714 8.217 1.00 0.00 N ATOM 0 H ARG A 20 62.455 0.243 6.727 1.00 0.00 H new ATOM 0 HA ARG A 20 64.962 1.673 6.094 1.00 0.00 H new ATOM 0 HB2 ARG A 20 63.820 -0.435 4.311 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.493 -0.053 4.663 1.00 0.00 H new ATOM 0 HG2 ARG A 20 63.567 -1.739 6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 20 65.145 -2.171 5.631 1.00 0.00 H new ATOM 0 HD2 ARG A 20 64.421 -0.737 8.136 1.00 0.00 H new ATOM 0 HD3 ARG A 20 65.720 -1.873 7.831 1.00 0.00 H new ATOM 0 HE ARG A 20 66.415 0.444 6.405 1.00 0.00 H new ATOM 0 HH11 ARG A 20 65.744 -0.459 9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 20 66.817 0.776 10.423 1.00 0.00 H new ATOM 0 HH21 ARG A 20 67.787 2.026 7.275 1.00 0.00 H new ATOM 0 HH22 ARG A 20 67.967 2.174 9.026 1.00 0.00 H new ATOM 280 N GLY A 21 62.146 1.635 4.351 1.00 0.00 N ATOM 281 CA GLY A 21 61.402 2.402 3.369 1.00 0.00 C ATOM 282 C GLY A 21 59.905 2.225 3.491 1.00 0.00 C ATOM 283 O GLY A 21 59.407 1.106 3.613 1.00 0.00 O ATOM 0 H GLY A 21 61.657 0.821 4.724 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.648 3.458 3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.717 2.104 2.369 1.00 0.00 H new ATOM 287 N LEU A 22 59.192 3.339 3.466 1.00 0.00 N ATOM 288 CA LEU A 22 57.747 3.338 3.580 1.00 0.00 C ATOM 289 C LEU A 22 57.063 3.388 2.223 1.00 0.00 C ATOM 290 O LEU A 22 57.694 3.642 1.202 1.00 0.00 O ATOM 291 CB LEU A 22 57.320 4.537 4.380 1.00 0.00 C ATOM 292 CG LEU A 22 57.235 4.285 5.866 1.00 0.00 C ATOM 293 CD1 LEU A 22 56.426 3.033 6.172 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.624 4.200 6.480 1.00 0.00 C ATOM 0 H LEU A 22 59.601 4.268 3.366 1.00 0.00 H new ATOM 0 HA LEU A 22 57.453 2.410 4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 22 58.023 5.350 4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 22 56.346 4.872 4.022 1.00 0.00 H new ATOM 0 HG LEU A 22 56.715 5.130 6.317 1.00 0.00 H new ATOM 0 HD11 LEU A 22 56.385 2.881 7.251 1.00 0.00 H new ATOM 0 HD12 LEU A 22 55.414 3.149 5.783 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.899 2.171 5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 22 58.538 4.018 7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 22 59.177 3.383 6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.154 5.138 6.313 1.00 0.00 H new ATOM 306 N CYS A 23 55.750 3.202 2.242 1.00 0.00 N ATOM 307 CA CYS A 23 54.939 3.282 1.036 1.00 0.00 C ATOM 308 C CYS A 23 54.045 4.504 1.173 1.00 0.00 C ATOM 309 O CYS A 23 53.451 4.711 2.233 1.00 0.00 O ATOM 310 CB CYS A 23 54.134 1.987 0.832 1.00 0.00 C ATOM 311 SG CYS A 23 52.332 2.125 1.093 1.00 0.00 S ATOM 0 H CYS A 23 55.220 2.993 3.088 1.00 0.00 H new ATOM 0 HA CYS A 23 55.564 3.387 0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 23 54.309 1.628 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 23 54.524 1.228 1.510 1.00 0.00 H new ATOM 316 N PHE A 24 53.979 5.352 0.150 1.00 0.00 N ATOM 317 CA PHE A 24 53.184 6.564 0.276 1.00 0.00 C ATOM 318 C PHE A 24 52.318 6.847 -0.933 1.00 0.00 C ATOM 319 O PHE A 24 52.225 6.052 -1.867 1.00 0.00 O ATOM 320 CB PHE A 24 54.109 7.762 0.519 1.00 0.00 C ATOM 321 CG PHE A 24 54.248 8.123 1.965 1.00 0.00 C ATOM 322 CD1 PHE A 24 53.142 8.154 2.795 1.00 0.00 C ATOM 323 CD2 PHE A 24 55.492 8.409 2.494 1.00 0.00 C ATOM 324 CE1 PHE A 24 53.275 8.468 4.135 1.00 0.00 C ATOM 325 CE2 PHE A 24 55.635 8.719 3.834 1.00 0.00 C ATOM 326 CZ PHE A 24 54.525 8.748 4.655 1.00 0.00 C ATOM 0 H PHE A 24 54.450 5.228 -0.746 1.00 0.00 H new ATOM 0 HA PHE A 24 52.513 6.407 1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 24 55.095 7.539 0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 24 53.726 8.624 -0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 24 52.165 7.931 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 24 56.362 8.390 1.854 1.00 0.00 H new ATOM 0 HE1 PHE A 24 52.405 8.494 4.774 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.613 8.938 4.238 1.00 0.00 H new ATOM 0 HZ PHE A 24 54.633 8.989 5.702 1.00 0.00 H new ATOM 336 N CYS A 25 51.703 8.021 -0.879 1.00 0.00 N ATOM 337 CA CYS A 25 50.835 8.532 -1.922 1.00 0.00 C ATOM 338 C CYS A 25 51.277 8.047 -3.306 1.00 0.00 C ATOM 339 O CYS A 25 52.146 8.643 -3.943 1.00 0.00 O ATOM 340 CB CYS A 25 50.856 10.063 -1.815 1.00 0.00 C ATOM 341 SG CYS A 25 50.682 10.976 -3.388 1.00 0.00 S ATOM 0 H CYS A 25 51.799 8.657 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 25 49.818 8.161 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 25 50.052 10.372 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 25 51.793 10.362 -1.346 1.00 0.00 H new ATOM 346 N GLY A 26 50.673 6.952 -3.756 1.00 0.00 N ATOM 347 CA GLY A 26 51.006 6.392 -5.054 1.00 0.00 C ATOM 348 C GLY A 26 52.483 6.056 -5.225 1.00 0.00 C ATOM 349 O GLY A 26 52.899 5.668 -6.317 1.00 0.00 O ATOM 0 H GLY A 26 49.956 6.440 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 26 50.418 5.487 -5.209 1.00 0.00 H new ATOM 0 HA3 GLY A 26 50.713 7.100 -5.829 1.00 0.00 H new ATOM 353 N LYS A 27 53.289 6.206 -4.168 1.00 0.00 N ATOM 354 CA LYS A 27 54.718 5.909 -4.270 1.00 0.00 C ATOM 355 C LYS A 27 55.351 5.575 -2.932 1.00 0.00 C ATOM 356 O LYS A 27 54.911 6.050 -1.893 1.00 0.00 O ATOM 357 CB LYS A 27 55.458 7.091 -4.880 1.00 0.00 C ATOM 358 CG LYS A 27 55.372 7.152 -6.397 1.00 0.00 C ATOM 359 CD LYS A 27 56.726 7.446 -7.024 1.00 0.00 C ATOM 360 CE LYS A 27 56.771 7.011 -8.480 1.00 0.00 C ATOM 361 NZ LYS A 27 57.947 7.580 -9.194 1.00 0.00 N ATOM 0 H LYS A 27 52.982 6.525 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 27 54.803 5.029 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 27 55.054 8.014 -4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 27 56.507 7.042 -4.586 1.00 0.00 H new ATOM 0 HG2 LYS A 27 54.992 6.204 -6.779 1.00 0.00 H new ATOM 0 HG3 LYS A 27 54.659 7.923 -6.691 1.00 0.00 H new ATOM 0 HD2 LYS A 27 56.936 8.513 -6.955 1.00 0.00 H new ATOM 0 HD3 LYS A 27 57.507 6.931 -6.465 1.00 0.00 H new ATOM 0 HE2 LYS A 27 56.806 5.923 -8.533 1.00 0.00 H new ATOM 0 HE3 LYS A 27 55.855 7.325 -8.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 57.941 7.260 -10.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 57.901 8.619 -9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 58.822 7.260 -8.732 1.00 0.00 H new ATOM 375 N CYS A 28 56.418 4.779 -2.981 1.00 0.00 N ATOM 376 CA CYS A 28 57.149 4.394 -1.781 1.00 0.00 C ATOM 377 C CYS A 28 58.168 5.472 -1.422 1.00 0.00 C ATOM 378 O CYS A 28 58.325 6.454 -2.150 1.00 0.00 O ATOM 379 CB CYS A 28 57.855 3.048 -1.994 1.00 0.00 C ATOM 380 SG CYS A 28 57.304 1.716 -0.872 1.00 0.00 S ATOM 0 H CYS A 28 56.795 4.388 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 28 56.441 4.288 -0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.695 2.728 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.928 3.191 -1.868 1.00 0.00 H new ATOM 385 N ARG A 29 58.850 5.297 -0.297 1.00 0.00 N ATOM 386 CA ARG A 29 59.836 6.270 0.150 1.00 0.00 C ATOM 387 C ARG A 29 60.967 5.601 0.927 1.00 0.00 C ATOM 388 O ARG A 29 60.933 5.531 2.156 1.00 0.00 O ATOM 389 CB ARG A 29 59.156 7.330 1.018 1.00 0.00 C ATOM 390 CG ARG A 29 58.469 6.764 2.250 1.00 0.00 C ATOM 391 CD ARG A 29 58.793 7.579 3.494 1.00 0.00 C ATOM 392 NE ARG A 29 58.710 9.016 3.245 1.00 0.00 N ATOM 393 CZ ARG A 29 58.938 9.943 4.173 1.00 0.00 C ATOM 394 NH1 ARG A 29 59.270 9.588 5.408 1.00 0.00 N ATOM 395 NH2 ARG A 29 58.835 11.228 3.863 1.00 0.00 N ATOM 0 H ARG A 29 58.738 4.493 0.320 1.00 0.00 H new ATOM 0 HA ARG A 29 60.272 6.743 -0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.901 8.061 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 29 58.420 7.863 0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 29 57.390 6.751 2.093 1.00 0.00 H new ATOM 0 HG3 ARG A 29 58.781 5.730 2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 29 58.103 7.309 4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 29 59.796 7.329 3.840 1.00 0.00 H new ATOM 0 HE ARG A 29 58.463 9.327 2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 29 59.352 8.601 5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 29 59.444 10.303 6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 29 58.581 11.505 2.915 1.00 0.00 H new ATOM 0 HH22 ARG A 29 59.009 11.939 4.573 1.00 0.00 H new ATOM 409 N CYS A 30 61.975 5.118 0.207 1.00 0.00 N ATOM 410 CA CYS A 30 63.115 4.464 0.841 1.00 0.00 C ATOM 411 C CYS A 30 64.156 5.490 1.282 1.00 0.00 C ATOM 412 O CYS A 30 64.259 6.573 0.706 1.00 0.00 O ATOM 413 CB CYS A 30 63.780 3.462 -0.115 1.00 0.00 C ATOM 414 SG CYS A 30 65.331 2.802 0.496 1.00 0.00 S ATOM 0 H CYS A 30 62.026 5.167 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 30 62.736 3.932 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 30 63.092 2.637 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.956 3.950 -1.074 1.00 0.00 H new ATOM 419 N HIS A 31 64.949 5.126 2.288 1.00 0.00 N ATOM 420 CA HIS A 31 66.005 5.999 2.778 1.00 0.00 C ATOM 421 C HIS A 31 67.202 5.934 1.833 1.00 0.00 C ATOM 422 O HIS A 31 67.395 4.937 1.137 1.00 0.00 O ATOM 423 CB HIS A 31 66.433 5.597 4.192 1.00 0.00 C ATOM 424 CG HIS A 31 65.293 5.201 5.082 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.020 5.716 4.953 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.243 4.333 6.120 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.237 5.182 5.875 1.00 0.00 C ATOM 428 NE2 HIS A 31 63.956 4.340 6.595 1.00 0.00 N ATOM 0 H HIS A 31 64.878 4.233 2.777 1.00 0.00 H new ATOM 0 HA HIS A 31 65.624 7.020 2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.135 4.766 4.126 1.00 0.00 H new ATOM 0 HB3 HIS A 31 66.967 6.430 4.650 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.064 3.745 6.503 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.188 5.398 6.015 1.00 0.00 H new ATOM 0 HE2 HIS A 31 63.610 3.785 7.378 1.00 0.00 H new ATOM 437 N PRO A 32 68.020 6.995 1.783 1.00 0.00 N ATOM 438 CA PRO A 32 69.192 7.043 0.905 1.00 0.00 C ATOM 439 C PRO A 32 70.225 5.992 1.250 1.00 0.00 C ATOM 440 O PRO A 32 70.886 6.056 2.286 1.00 0.00 O ATOM 441 CB PRO A 32 69.763 8.448 1.119 1.00 0.00 C ATOM 442 CG PRO A 32 68.672 9.224 1.779 1.00 0.00 C ATOM 443 CD PRO A 32 67.869 8.230 2.565 1.00 0.00 C ATOM 0 HA PRO A 32 68.919 6.839 -0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 32 70.656 8.418 1.743 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.051 8.903 0.171 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.082 9.996 2.431 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.051 9.729 1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.250 8.115 3.580 1.00 0.00 H new ATOM 0 HD3 PRO A 32 66.824 8.530 2.649 1.00 0.00 H new ATOM 451 N GLY A 33 70.366 5.037 0.349 1.00 0.00 N ATOM 452 CA GLY A 33 71.329 3.979 0.526 1.00 0.00 C ATOM 453 C GLY A 33 70.695 2.608 0.682 1.00 0.00 C ATOM 454 O GLY A 33 71.233 1.750 1.380 1.00 0.00 O ATOM 0 H GLY A 33 69.823 4.977 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.003 3.964 -0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.936 4.193 1.406 1.00 0.00 H new ATOM 458 N PHE A 34 69.551 2.398 0.036 1.00 0.00 N ATOM 459 CA PHE A 34 68.856 1.118 0.118 1.00 0.00 C ATOM 460 C PHE A 34 68.469 0.611 -1.266 1.00 0.00 C ATOM 461 O PHE A 34 68.375 1.384 -2.219 1.00 0.00 O ATOM 462 CB PHE A 34 67.612 1.258 0.993 1.00 0.00 C ATOM 463 CG PHE A 34 67.856 0.913 2.434 1.00 0.00 C ATOM 464 CD1 PHE A 34 67.952 -0.407 2.837 1.00 0.00 C ATOM 465 CD2 PHE A 34 68.006 1.913 3.384 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.193 -0.727 4.159 1.00 0.00 C ATOM 467 CE2 PHE A 34 68.245 1.598 4.708 1.00 0.00 C ATOM 468 CZ PHE A 34 68.342 0.276 5.095 1.00 0.00 C ATOM 0 H PHE A 34 69.088 3.095 -0.547 1.00 0.00 H new ATOM 0 HA PHE A 34 69.533 0.390 0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 34 67.245 2.282 0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.826 0.613 0.600 1.00 0.00 H new ATOM 0 HD1 PHE A 34 67.837 -1.197 2.109 1.00 0.00 H new ATOM 0 HD2 PHE A 34 67.935 2.949 3.086 1.00 0.00 H new ATOM 0 HE1 PHE A 34 68.265 -1.762 4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 34 68.356 2.385 5.439 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.534 0.027 6.128 1.00 0.00 H new ATOM 478 N GLU A 35 68.245 -0.696 -1.369 1.00 0.00 N ATOM 479 CA GLU A 35 67.867 -1.307 -2.638 1.00 0.00 C ATOM 480 C GLU A 35 66.951 -2.512 -2.416 1.00 0.00 C ATOM 481 O GLU A 35 65.728 -2.373 -2.413 1.00 0.00 O ATOM 482 CB GLU A 35 69.116 -1.723 -3.421 1.00 0.00 C ATOM 483 CG GLU A 35 69.615 -0.658 -4.382 1.00 0.00 C ATOM 484 CD GLU A 35 70.130 -1.241 -5.683 1.00 0.00 C ATOM 485 OE1 GLU A 35 70.773 -2.312 -5.640 1.00 0.00 O ATOM 486 OE2 GLU A 35 69.891 -0.628 -6.744 1.00 0.00 O ATOM 0 H GLU A 35 68.319 -1.351 -0.590 1.00 0.00 H new ATOM 0 HA GLU A 35 67.317 -0.567 -3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 35 69.912 -1.966 -2.717 1.00 0.00 H new ATOM 0 HB3 GLU A 35 68.897 -2.632 -3.981 1.00 0.00 H new ATOM 0 HG2 GLU A 35 68.806 0.040 -4.596 1.00 0.00 H new ATOM 0 HG3 GLU A 35 70.411 -0.087 -3.904 1.00 0.00 H new ATOM 493 N GLY A 36 67.543 -3.696 -2.232 1.00 0.00 N ATOM 494 CA GLY A 36 66.748 -4.895 -2.018 1.00 0.00 C ATOM 495 C GLY A 36 65.631 -5.026 -3.030 1.00 0.00 C ATOM 496 O GLY A 36 65.702 -4.450 -4.116 1.00 0.00 O ATOM 0 H GLY A 36 68.552 -3.843 -2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 36 67.393 -5.772 -2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 36 66.326 -4.875 -1.013 1.00 0.00 H new ATOM 500 N SER A 37 64.572 -5.738 -2.660 1.00 0.00 N ATOM 501 CA SER A 37 63.422 -5.876 -3.535 1.00 0.00 C ATOM 502 C SER A 37 62.589 -4.607 -3.427 1.00 0.00 C ATOM 503 O SER A 37 61.634 -4.397 -4.176 1.00 0.00 O ATOM 504 CB SER A 37 62.587 -7.097 -3.143 1.00 0.00 C ATOM 505 OG SER A 37 62.999 -8.249 -3.858 1.00 0.00 O ATOM 0 H SER A 37 64.489 -6.224 -1.767 1.00 0.00 H new ATOM 0 HA SER A 37 63.754 -6.021 -4.563 1.00 0.00 H new ATOM 0 HB2 SER A 37 62.681 -7.277 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 37 61.534 -6.900 -3.341 1.00 0.00 H new ATOM 0 HG SER A 37 62.451 -9.015 -3.588 1.00 0.00 H new ATOM 511 N ALA A 38 62.979 -3.767 -2.469 1.00 0.00 N ATOM 512 CA ALA A 38 62.315 -2.511 -2.207 1.00 0.00 C ATOM 513 C ALA A 38 63.269 -1.538 -1.545 1.00 0.00 C ATOM 514 O ALA A 38 63.755 -0.593 -2.166 1.00 0.00 O ATOM 515 CB ALA A 38 61.142 -2.737 -1.288 1.00 0.00 C ATOM 0 H ALA A 38 63.772 -3.949 -1.854 1.00 0.00 H new ATOM 0 HA ALA A 38 61.974 -2.097 -3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 38 60.644 -1.787 -1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 38 60.439 -3.425 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 38 61.493 -3.162 -0.348 1.00 0.00 H new ATOM 521 N CYS A 39 63.527 -1.787 -0.265 1.00 0.00 N ATOM 522 CA CYS A 39 64.415 -0.948 0.502 1.00 0.00 C ATOM 523 C CYS A 39 65.014 -1.711 1.683 1.00 0.00 C ATOM 524 O CYS A 39 65.248 -1.142 2.746 1.00 0.00 O ATOM 525 CB CYS A 39 63.674 0.297 0.998 1.00 0.00 C ATOM 526 SG CYS A 39 64.718 1.482 1.912 1.00 0.00 S ATOM 0 H CYS A 39 63.128 -2.568 0.256 1.00 0.00 H new ATOM 0 HA CYS A 39 65.232 -0.639 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 39 63.231 0.806 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 39 62.852 -0.017 1.642 1.00 0.00 H new ATOM 531 N GLN A 40 65.248 -3.003 1.502 1.00 0.00 N ATOM 532 CA GLN A 40 65.802 -3.827 2.573 1.00 0.00 C ATOM 533 C GLN A 40 67.312 -3.997 2.432 1.00 0.00 C ATOM 534 O GLN A 40 68.022 -4.155 3.424 1.00 0.00 O ATOM 535 CB GLN A 40 65.119 -5.198 2.601 1.00 0.00 C ATOM 536 CG GLN A 40 65.478 -6.087 1.422 1.00 0.00 C ATOM 537 CD GLN A 40 64.272 -6.483 0.598 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.528 -5.492 0.128 1.00 0.00 O flip ATOM 539 NE2 GLN A 40 64.012 -7.667 0.387 1.00 0.00 N flip ATOM 0 H GLN A 40 65.065 -3.503 0.632 1.00 0.00 H new ATOM 0 HA GLN A 40 65.610 -3.312 3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.389 -5.709 3.525 1.00 0.00 H new ATOM 0 HB3 GLN A 40 64.039 -5.055 2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 40 66.193 -5.566 0.785 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.973 -6.986 1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.613 -8.397 0.769 1.00 0.00 H new ATOM 0 HE22 GLN A 40 63.195 -7.918 -0.170 1.00 0.00 H new ATOM 548 N ALA A 41 67.800 -3.965 1.197 1.00 0.00 N ATOM 549 CA ALA A 41 69.227 -4.120 0.942 1.00 0.00 C ATOM 550 C ALA A 41 69.878 -2.778 0.624 1.00 0.00 C ATOM 551 O ALA A 41 70.272 -2.072 1.577 1.00 0.00 O ATOM 552 CB ALA A 41 69.455 -5.109 -0.191 1.00 0.00 C ATOM 553 OXT ALA A 41 69.990 -2.443 -0.573 1.00 0.00 O ATOM 0 H ALA A 41 67.231 -3.834 0.360 1.00 0.00 H new ATOM 0 HA ALA A 41 69.694 -4.510 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 41 70.525 -5.216 -0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 41 69.035 -6.077 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.969 -4.744 -1.096 1.00 0.00 H new TER 559 ALA A 41