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 Single : A 1 GLU N :NH3+ -172:sc= -0.0642 (180deg=-0.214) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0972 USER MOD Single : A 6 ASN : amide:sc= -0.643 K(o=-0.64,f=0.055) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0221 K(o=-0.022,f=-2.2!) USER MOD Single : A 13 GLN : amide:sc= -2.52! C(o=-2.5!,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -1.01 K(o=-1,f=-2.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -7.06! C(o=-7.1!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 49.140 14.468 -5.467 1.00 0.00 N ATOM 2 CA GLU A 1 50.345 13.611 -5.620 1.00 0.00 C ATOM 3 C GLU A 1 50.087 12.192 -5.121 1.00 0.00 C ATOM 4 O GLU A 1 50.793 11.256 -5.497 1.00 0.00 O ATOM 5 CB GLU A 1 51.495 14.245 -4.836 1.00 0.00 C ATOM 6 CG GLU A 1 52.409 15.109 -5.690 1.00 0.00 C ATOM 7 CD GLU A 1 53.521 15.754 -4.887 1.00 0.00 C ATOM 8 OE1 GLU A 1 53.214 16.581 -4.003 1.00 0.00 O ATOM 9 OE2 GLU A 1 54.702 15.434 -5.143 1.00 0.00 O ATOM 0 H1 GLU A 1 49.302 15.382 -5.936 1.00 0.00 H new ATOM 0 H2 GLU A 1 48.321 13.996 -5.901 1.00 0.00 H new ATOM 0 H3 GLU A 1 48.953 14.626 -4.456 1.00 0.00 H new ATOM 0 HA GLU A 1 50.600 13.542 -6.677 1.00 0.00 H new ATOM 0 HB2 GLU A 1 51.083 14.852 -4.030 1.00 0.00 H new ATOM 0 HB3 GLU A 1 52.085 13.456 -4.371 1.00 0.00 H new ATOM 0 HG2 GLU A 1 52.844 14.499 -6.481 1.00 0.00 H new ATOM 0 HG3 GLU A 1 51.819 15.886 -6.175 1.00 0.00 H new ATOM 18 N CYS A 2 49.073 12.037 -4.274 1.00 0.00 N ATOM 19 CA CYS A 2 48.729 10.727 -3.730 1.00 0.00 C ATOM 20 C CYS A 2 47.571 10.114 -4.515 1.00 0.00 C ATOM 21 O CYS A 2 46.812 10.824 -5.174 1.00 0.00 O ATOM 22 CB CYS A 2 48.379 10.825 -2.237 1.00 0.00 C ATOM 23 SG CYS A 2 48.925 12.370 -1.431 1.00 0.00 S ATOM 0 H CYS A 2 48.477 12.799 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 2 49.599 10.078 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 2 47.299 10.733 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.828 9.980 -1.715 1.00 0.00 H new ATOM 28 N ASP A 3 47.459 8.791 -4.458 1.00 0.00 N ATOM 29 CA ASP A 3 46.413 8.072 -5.184 1.00 0.00 C ATOM 30 C ASP A 3 46.519 6.574 -4.901 1.00 0.00 C ATOM 31 O ASP A 3 46.796 6.171 -3.771 1.00 0.00 O ATOM 32 CB ASP A 3 46.562 8.351 -6.685 1.00 0.00 C ATOM 33 CG ASP A 3 45.231 8.345 -7.412 1.00 0.00 C ATOM 34 OD1 ASP A 3 44.742 7.246 -7.747 1.00 0.00 O ATOM 35 OD2 ASP A 3 44.677 9.440 -7.644 1.00 0.00 O ATOM 0 H ASP A 3 48.081 8.192 -3.915 1.00 0.00 H new ATOM 0 HA ASP A 3 45.432 8.413 -4.854 1.00 0.00 H new ATOM 0 HB2 ASP A 3 47.045 9.318 -6.825 1.00 0.00 H new ATOM 0 HB3 ASP A 3 47.217 7.601 -7.127 1.00 0.00 H new ATOM 40 N THR A 4 46.344 5.752 -5.932 1.00 0.00 N ATOM 41 CA THR A 4 46.471 4.313 -5.772 1.00 0.00 C ATOM 42 C THR A 4 47.951 3.988 -5.859 1.00 0.00 C ATOM 43 O THR A 4 48.500 3.775 -6.939 1.00 0.00 O ATOM 44 CB THR A 4 45.689 3.568 -6.857 1.00 0.00 C ATOM 45 OG1 THR A 4 45.332 4.445 -7.912 1.00 0.00 O ATOM 46 CG2 THR A 4 44.418 2.928 -6.344 1.00 0.00 C ATOM 0 H THR A 4 46.116 6.057 -6.878 1.00 0.00 H new ATOM 0 HA THR A 4 46.059 3.997 -4.814 1.00 0.00 H new ATOM 0 HB THR A 4 46.359 2.782 -7.207 1.00 0.00 H new ATOM 0 HG1 THR A 4 44.835 3.949 -8.595 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.912 2.417 -7.163 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.663 2.208 -5.563 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.762 3.697 -5.936 1.00 0.00 H new ATOM 54 N ILE A 5 48.594 4.010 -4.701 1.00 0.00 N ATOM 55 CA ILE A 5 50.021 3.783 -4.599 1.00 0.00 C ATOM 56 C ILE A 5 50.347 3.273 -3.212 1.00 0.00 C ATOM 57 O ILE A 5 50.885 3.988 -2.369 1.00 0.00 O ATOM 58 CB ILE A 5 50.798 5.086 -4.853 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.026 6.296 -4.312 1.00 0.00 C ATOM 60 CG2 ILE A 5 51.061 5.268 -6.340 1.00 0.00 C ATOM 61 CD1 ILE A 5 49.658 6.194 -2.847 1.00 0.00 C ATOM 0 H ILE A 5 48.137 4.186 -3.806 1.00 0.00 H new ATOM 0 HA ILE A 5 50.313 3.048 -5.349 1.00 0.00 H new ATOM 0 HB ILE A 5 51.751 5.016 -4.329 1.00 0.00 H new ATOM 0 HG12 ILE A 5 50.627 7.193 -4.462 1.00 0.00 H new ATOM 0 HG13 ILE A 5 49.114 6.422 -4.896 1.00 0.00 H new ATOM 0 HG21 ILE A 5 51.612 6.195 -6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 5 51.648 4.428 -6.711 1.00 0.00 H new ATOM 0 HG23 ILE A 5 50.112 5.312 -6.875 1.00 0.00 H new ATOM 0 HD11 ILE A 5 49.115 7.090 -2.545 1.00 0.00 H new ATOM 0 HD12 ILE A 5 49.029 5.318 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 5 50.565 6.101 -2.250 1.00 0.00 H new ATOM 73 N ASN A 6 49.975 2.041 -2.978 1.00 0.00 N ATOM 74 CA ASN A 6 50.166 1.424 -1.686 1.00 0.00 C ATOM 75 C ASN A 6 51.568 0.843 -1.535 1.00 0.00 C ATOM 76 O ASN A 6 52.404 0.966 -2.430 1.00 0.00 O ATOM 77 CB ASN A 6 49.096 0.361 -1.489 1.00 0.00 C ATOM 78 CG ASN A 6 49.272 -0.818 -2.423 1.00 0.00 C ATOM 79 OD1 ASN A 6 49.882 -1.826 -2.065 1.00 0.00 O ATOM 80 ND2 ASN A 6 48.736 -0.693 -3.631 1.00 0.00 N ATOM 0 H ASN A 6 49.533 1.438 -3.672 1.00 0.00 H new ATOM 0 HA ASN A 6 50.069 2.184 -0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 6 49.122 0.010 -0.457 1.00 0.00 H new ATOM 0 HB3 ASN A 6 48.113 0.805 -1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 6 48.821 -1.452 -4.308 1.00 0.00 H new ATOM 0 HD22 ASN A 6 48.239 0.162 -3.883 1.00 0.00 H new ATOM 87 N CYS A 7 51.824 0.247 -0.377 1.00 0.00 N ATOM 88 CA CYS A 7 53.138 -0.316 -0.077 1.00 0.00 C ATOM 89 C CYS A 7 53.357 -1.671 -0.735 1.00 0.00 C ATOM 90 O CYS A 7 52.469 -2.521 -0.759 1.00 0.00 O ATOM 91 CB CYS A 7 53.335 -0.470 1.437 1.00 0.00 C ATOM 92 SG CYS A 7 52.426 0.733 2.464 1.00 0.00 S ATOM 0 H CYS A 7 51.139 0.140 0.372 1.00 0.00 H new ATOM 0 HA CYS A 7 53.866 0.387 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 7 53.029 -1.475 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 7 54.399 -0.384 1.660 1.00 0.00 H new ATOM 97 N GLU A 8 54.579 -1.875 -1.217 1.00 0.00 N ATOM 98 CA GLU A 8 54.966 -3.141 -1.821 1.00 0.00 C ATOM 99 C GLU A 8 55.627 -3.985 -0.749 1.00 0.00 C ATOM 100 O GLU A 8 56.566 -3.532 -0.100 1.00 0.00 O ATOM 101 CB GLU A 8 55.941 -2.923 -2.976 1.00 0.00 C ATOM 102 CG GLU A 8 55.466 -1.899 -3.993 1.00 0.00 C ATOM 103 CD GLU A 8 55.472 -2.437 -5.411 1.00 0.00 C ATOM 104 OE1 GLU A 8 56.478 -3.065 -5.805 1.00 0.00 O ATOM 105 OE2 GLU A 8 54.470 -2.231 -6.128 1.00 0.00 O ATOM 0 H GLU A 8 55.320 -1.175 -1.200 1.00 0.00 H new ATOM 0 HA GLU A 8 54.083 -3.639 -2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.902 -2.603 -2.573 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.109 -3.874 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 8 54.457 -1.578 -3.735 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.105 -1.017 -3.940 1.00 0.00 H new ATOM 112 N ARG A 9 55.126 -5.185 -0.534 1.00 0.00 N ATOM 113 CA ARG A 9 55.676 -6.036 0.509 1.00 0.00 C ATOM 114 C ARG A 9 56.885 -6.824 0.049 1.00 0.00 C ATOM 115 O ARG A 9 56.884 -7.457 -1.006 1.00 0.00 O ATOM 116 CB ARG A 9 54.621 -6.989 1.057 1.00 0.00 C ATOM 117 CG ARG A 9 53.358 -6.291 1.530 1.00 0.00 C ATOM 118 CD ARG A 9 52.166 -6.631 0.651 1.00 0.00 C ATOM 119 NE ARG A 9 51.249 -7.559 1.307 1.00 0.00 N ATOM 120 CZ ARG A 9 50.045 -7.870 0.834 1.00 0.00 C ATOM 121 NH1 ARG A 9 49.606 -7.325 -0.294 1.00 0.00 N ATOM 122 NH2 ARG A 9 49.275 -8.725 1.492 1.00 0.00 N ATOM 0 H ARG A 9 54.350 -5.591 -1.057 1.00 0.00 H new ATOM 0 HA ARG A 9 56.003 -5.364 1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.359 -7.711 0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.048 -7.552 1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.146 -6.581 2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.516 -5.212 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.633 -5.716 0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 9 52.518 -7.069 -0.283 1.00 0.00 H new ATOM 0 HE ARG A 9 51.549 -7.994 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.193 -6.664 -0.803 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.682 -7.567 -0.652 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.606 -9.145 2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.352 -8.963 1.129 1.00 0.00 H new ATOM 136 N TYR A 10 57.912 -6.774 0.881 1.00 0.00 N ATOM 137 CA TYR A 10 59.155 -7.475 0.622 1.00 0.00 C ATOM 138 C TYR A 10 59.066 -8.923 1.105 1.00 0.00 C ATOM 139 O TYR A 10 58.171 -9.658 0.688 1.00 0.00 O ATOM 140 CB TYR A 10 60.339 -6.687 1.214 1.00 0.00 C ATOM 141 CG TYR A 10 60.406 -6.570 2.711 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.437 -5.893 3.423 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.510 -7.057 3.398 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.562 -5.699 4.774 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.632 -6.886 4.759 1.00 0.00 C ATOM 146 CZ TYR A 10 60.658 -6.200 5.444 1.00 0.00 C ATOM 147 OH TYR A 10 60.779 -6.006 6.801 1.00 0.00 O ATOM 0 H TYR A 10 57.906 -6.246 1.754 1.00 0.00 H new ATOM 0 HA TYR A 10 59.334 -7.533 -0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.262 -7.154 0.870 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.317 -5.680 0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.568 -5.511 2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.285 -7.578 2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.802 -5.154 5.314 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.486 -7.288 5.284 1.00 0.00 H new ATOM 0 HH TYR A 10 61.607 -6.423 7.118 1.00 0.00 H new ATOM 157 N ASN A 11 59.990 -9.350 1.940 1.00 0.00 N ATOM 158 CA ASN A 11 60.001 -10.727 2.419 1.00 0.00 C ATOM 159 C ASN A 11 59.071 -10.955 3.617 1.00 0.00 C ATOM 160 O ASN A 11 59.482 -11.543 4.619 1.00 0.00 O ATOM 161 CB ASN A 11 61.428 -11.136 2.793 1.00 0.00 C ATOM 162 CG ASN A 11 62.436 -10.762 1.725 1.00 0.00 C ATOM 163 OD1 ASN A 11 62.814 -9.598 1.593 1.00 0.00 O ATOM 164 ND2 ASN A 11 62.875 -11.750 0.954 1.00 0.00 N ATOM 0 H ASN A 11 60.745 -8.768 2.304 1.00 0.00 H new ATOM 0 HA ASN A 11 59.628 -11.346 1.603 1.00 0.00 H new ATOM 0 HB2 ASN A 11 61.705 -10.659 3.733 1.00 0.00 H new ATOM 0 HB3 ASN A 11 61.462 -12.213 2.960 1.00 0.00 H new ATOM 0 HD21 ASN A 11 63.553 -11.559 0.216 1.00 0.00 H new ATOM 0 HD22 ASN A 11 62.534 -12.700 1.099 1.00 0.00 H new ATOM 171 N GLY A 12 57.803 -10.543 3.500 1.00 0.00 N ATOM 172 CA GLY A 12 56.855 -10.785 4.583 1.00 0.00 C ATOM 173 C GLY A 12 56.211 -9.543 5.185 1.00 0.00 C ATOM 174 O GLY A 12 55.100 -9.623 5.709 1.00 0.00 O ATOM 0 H GLY A 12 57.422 -10.055 2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 12 56.065 -11.438 4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 12 57.369 -11.327 5.377 1.00 0.00 H new ATOM 178 N GLN A 13 56.897 -8.408 5.150 1.00 0.00 N ATOM 179 CA GLN A 13 56.355 -7.184 5.740 1.00 0.00 C ATOM 180 C GLN A 13 55.789 -6.247 4.666 1.00 0.00 C ATOM 181 O GLN A 13 54.942 -6.655 3.874 1.00 0.00 O ATOM 182 CB GLN A 13 57.435 -6.484 6.568 1.00 0.00 C ATOM 183 CG GLN A 13 57.865 -7.253 7.811 1.00 0.00 C ATOM 184 CD GLN A 13 58.160 -8.719 7.543 1.00 0.00 C ATOM 185 OE1 GLN A 13 57.583 -9.604 8.174 1.00 0.00 O ATOM 186 NE2 GLN A 13 59.062 -8.982 6.606 1.00 0.00 N ATOM 0 H GLN A 13 57.819 -8.306 4.726 1.00 0.00 H new ATOM 0 HA GLN A 13 55.529 -7.455 6.397 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.308 -6.316 5.938 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.067 -5.504 6.870 1.00 0.00 H new ATOM 0 HG2 GLN A 13 58.754 -6.782 8.231 1.00 0.00 H new ATOM 0 HG3 GLN A 13 57.080 -7.180 8.564 1.00 0.00 H new ATOM 0 HE21 GLN A 13 59.517 -8.217 6.107 1.00 0.00 H new ATOM 0 HE22 GLN A 13 59.301 -9.949 6.385 1.00 0.00 H new ATOM 195 N VAL A 14 56.244 -4.991 4.643 1.00 0.00 N ATOM 196 CA VAL A 14 55.757 -4.028 3.666 1.00 0.00 C ATOM 197 C VAL A 14 56.822 -2.989 3.326 1.00 0.00 C ATOM 198 O VAL A 14 57.156 -2.133 4.144 1.00 0.00 O ATOM 199 CB VAL A 14 54.488 -3.291 4.161 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.353 -3.446 3.161 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.064 -3.786 5.536 1.00 0.00 C ATOM 0 H VAL A 14 56.944 -4.624 5.288 1.00 0.00 H new ATOM 0 HA VAL A 14 55.510 -4.603 2.774 1.00 0.00 H new ATOM 0 HB VAL A 14 54.729 -2.232 4.247 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.471 -2.921 3.528 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.653 -3.025 2.202 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.120 -4.503 3.036 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.171 -3.250 5.856 1.00 0.00 H new ATOM 0 HG22 VAL A 14 53.849 -4.853 5.488 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.868 -3.610 6.250 1.00 0.00 H new ATOM 211 N CYS A 15 57.332 -3.062 2.104 1.00 0.00 N ATOM 212 CA CYS A 15 58.343 -2.125 1.626 1.00 0.00 C ATOM 213 C CYS A 15 59.655 -2.275 2.389 1.00 0.00 C ATOM 214 O CYS A 15 60.267 -1.285 2.791 1.00 0.00 O ATOM 215 CB CYS A 15 57.832 -0.685 1.757 1.00 0.00 C ATOM 216 SG CYS A 15 57.515 0.147 0.163 1.00 0.00 S ATOM 0 H CYS A 15 57.060 -3.767 1.419 1.00 0.00 H new ATOM 0 HA CYS A 15 58.534 -2.353 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 15 56.911 -0.690 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.562 -0.102 2.319 1.00 0.00 H new ATOM 221 N GLY A 16 60.079 -3.511 2.604 1.00 0.00 N ATOM 222 CA GLY A 16 61.307 -3.740 3.337 1.00 0.00 C ATOM 223 C GLY A 16 61.223 -3.176 4.745 1.00 0.00 C ATOM 224 O GLY A 16 62.238 -2.900 5.383 1.00 0.00 O ATOM 0 H GLY A 16 59.600 -4.354 2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.511 -4.810 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.141 -3.279 2.807 1.00 0.00 H new ATOM 228 N GLY A 17 59.985 -3.020 5.228 1.00 0.00 N ATOM 229 CA GLY A 17 59.748 -2.506 6.563 1.00 0.00 C ATOM 230 C GLY A 17 60.105 -1.037 6.698 1.00 0.00 C ATOM 231 O GLY A 17 61.058 -0.569 6.075 1.00 0.00 O ATOM 0 H GLY A 17 59.138 -3.245 4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.698 -2.645 6.820 1.00 0.00 H new ATOM 0 HA3 GLY A 17 60.331 -3.085 7.279 1.00 0.00 H new ATOM 235 N PRO A 18 59.347 -0.275 7.510 1.00 0.00 N ATOM 236 CA PRO A 18 59.595 1.155 7.713 1.00 0.00 C ATOM 237 C PRO A 18 61.048 1.449 8.067 1.00 0.00 C ATOM 238 O PRO A 18 61.571 2.515 7.746 1.00 0.00 O ATOM 239 CB PRO A 18 58.675 1.514 8.882 1.00 0.00 C ATOM 240 CG PRO A 18 57.572 0.517 8.816 1.00 0.00 C ATOM 241 CD PRO A 18 58.187 -0.751 8.290 1.00 0.00 C ATOM 0 HA PRO A 18 59.402 1.733 6.809 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.204 1.457 9.834 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.295 2.531 8.789 1.00 0.00 H new ATOM 0 HG2 PRO A 18 57.131 0.357 9.800 1.00 0.00 H new ATOM 0 HG3 PRO A 18 56.772 0.863 8.161 1.00 0.00 H new ATOM 0 HD2 PRO A 18 58.493 -1.414 9.099 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.487 -1.309 7.668 1.00 0.00 H new ATOM 249 N GLY A 19 61.694 0.497 8.731 1.00 0.00 N ATOM 250 CA GLY A 19 63.082 0.674 9.116 1.00 0.00 C ATOM 251 C GLY A 19 63.979 0.966 7.929 1.00 0.00 C ATOM 252 O GLY A 19 65.023 1.601 8.073 1.00 0.00 O ATOM 0 H GLY A 19 61.282 -0.394 9.009 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.156 1.491 9.833 1.00 0.00 H new ATOM 0 HA3 GLY A 19 63.434 -0.226 9.621 1.00 0.00 H new ATOM 256 N ARG A 20 63.571 0.499 6.753 1.00 0.00 N ATOM 257 CA ARG A 20 64.345 0.713 5.535 1.00 0.00 C ATOM 258 C ARG A 20 63.651 1.708 4.611 1.00 0.00 C ATOM 259 O ARG A 20 64.306 2.409 3.839 1.00 0.00 O ATOM 260 CB ARG A 20 64.559 -0.616 4.809 1.00 0.00 C ATOM 261 CG ARG A 20 65.235 -1.671 5.668 1.00 0.00 C ATOM 262 CD ARG A 20 64.934 -3.076 5.169 1.00 0.00 C ATOM 263 NE ARG A 20 66.150 -3.807 4.822 1.00 0.00 N ATOM 264 CZ ARG A 20 66.884 -4.486 5.701 1.00 0.00 C ATOM 265 NH1 ARG A 20 66.541 -4.516 6.983 1.00 0.00 N ATOM 266 NH2 ARG A 20 67.969 -5.134 5.296 1.00 0.00 N ATOM 0 H ARG A 20 62.709 -0.030 6.618 1.00 0.00 H new ATOM 0 HA ARG A 20 65.313 1.129 5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 20 63.595 -0.996 4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.163 -0.442 3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.313 -1.507 5.666 1.00 0.00 H new ATOM 0 HG3 ARG A 20 64.899 -1.571 6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 20 64.389 -3.624 5.937 1.00 0.00 H new ATOM 0 HD3 ARG A 20 64.284 -3.019 4.296 1.00 0.00 H new ATOM 0 HE ARG A 20 66.455 -3.797 3.849 1.00 0.00 H new ATOM 0 HH11 ARG A 20 65.710 -4.017 7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 20 67.108 -5.038 7.651 1.00 0.00 H new ATOM 0 HH21 ARG A 20 68.239 -5.111 4.313 1.00 0.00 H new ATOM 0 HH22 ARG A 20 68.533 -5.655 5.968 1.00 0.00 H new ATOM 280 N GLY A 21 62.325 1.767 4.692 1.00 0.00 N ATOM 281 CA GLY A 21 61.577 2.684 3.853 1.00 0.00 C ATOM 282 C GLY A 21 60.082 2.611 4.089 1.00 0.00 C ATOM 283 O GLY A 21 59.574 1.614 4.602 1.00 0.00 O ATOM 0 H GLY A 21 61.758 1.199 5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.920 3.702 4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.786 2.464 2.806 1.00 0.00 H new ATOM 287 N LEU A 22 59.378 3.678 3.721 1.00 0.00 N ATOM 288 CA LEU A 22 57.936 3.742 3.900 1.00 0.00 C ATOM 289 C LEU A 22 57.221 4.036 2.594 1.00 0.00 C ATOM 290 O LEU A 22 57.675 4.850 1.793 1.00 0.00 O ATOM 291 CB LEU A 22 57.585 4.832 4.908 1.00 0.00 C ATOM 292 CG LEU A 22 57.658 4.397 6.359 1.00 0.00 C ATOM 293 CD1 LEU A 22 59.088 4.476 6.866 1.00 0.00 C ATOM 294 CD2 LEU A 22 56.729 5.235 7.218 1.00 0.00 C ATOM 0 H LEU A 22 59.787 4.510 3.296 1.00 0.00 H new ATOM 0 HA LEU A 22 57.609 2.768 4.264 1.00 0.00 H new ATOM 0 HB2 LEU A 22 58.259 5.676 4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 22 56.577 5.190 4.700 1.00 0.00 H new ATOM 0 HG LEU A 22 57.331 3.359 6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 22 59.122 4.160 7.909 1.00 0.00 H new ATOM 0 HD12 LEU A 22 59.723 3.822 6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 22 59.446 5.502 6.786 1.00 0.00 H new ATOM 0 HD21 LEU A 22 56.797 4.906 8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 22 57.018 6.284 7.150 1.00 0.00 H new ATOM 0 HD23 LEU A 22 55.704 5.118 6.867 1.00 0.00 H new ATOM 306 N CYS A 23 56.072 3.405 2.410 1.00 0.00 N ATOM 307 CA CYS A 23 55.260 3.639 1.223 1.00 0.00 C ATOM 308 C CYS A 23 54.400 4.861 1.484 1.00 0.00 C ATOM 309 O CYS A 23 53.744 4.936 2.524 1.00 0.00 O ATOM 310 CB CYS A 23 54.401 2.407 0.893 1.00 0.00 C ATOM 311 SG CYS A 23 52.673 2.485 1.478 1.00 0.00 S ATOM 0 H CYS A 23 55.680 2.728 3.065 1.00 0.00 H new ATOM 0 HA CYS A 23 55.898 3.814 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 23 54.396 2.266 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 23 54.875 1.527 1.327 1.00 0.00 H new ATOM 316 N PHE A 24 54.419 5.847 0.590 1.00 0.00 N ATOM 317 CA PHE A 24 53.638 7.045 0.855 1.00 0.00 C ATOM 318 C PHE A 24 52.974 7.632 -0.354 1.00 0.00 C ATOM 319 O PHE A 24 53.169 7.204 -1.490 1.00 0.00 O ATOM 320 CB PHE A 24 54.515 8.125 1.483 1.00 0.00 C ATOM 321 CG PHE A 24 54.766 7.902 2.933 1.00 0.00 C ATOM 322 CD1 PHE A 24 53.714 7.666 3.799 1.00 0.00 C ATOM 323 CD2 PHE A 24 56.055 7.898 3.418 1.00 0.00 C ATOM 324 CE1 PHE A 24 53.951 7.431 5.142 1.00 0.00 C ATOM 325 CE2 PHE A 24 56.304 7.659 4.758 1.00 0.00 C ATOM 326 CZ PHE A 24 55.249 7.424 5.620 1.00 0.00 C ATOM 0 H PHE A 24 54.942 5.842 -0.285 1.00 0.00 H new ATOM 0 HA PHE A 24 52.850 6.721 1.535 1.00 0.00 H new ATOM 0 HB2 PHE A 24 55.469 8.162 0.957 1.00 0.00 H new ATOM 0 HB3 PHE A 24 54.038 9.096 1.348 1.00 0.00 H new ATOM 0 HD1 PHE A 24 52.701 7.665 3.425 1.00 0.00 H new ATOM 0 HD2 PHE A 24 56.880 8.083 2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 24 53.125 7.254 5.815 1.00 0.00 H new ATOM 0 HE2 PHE A 24 57.318 7.656 5.129 1.00 0.00 H new ATOM 0 HZ PHE A 24 55.438 7.235 6.666 1.00 0.00 H new ATOM 336 N CYS A 25 52.209 8.663 -0.042 1.00 0.00 N ATOM 337 CA CYS A 25 51.475 9.457 -0.993 1.00 0.00 C ATOM 338 C CYS A 25 52.244 9.586 -2.311 1.00 0.00 C ATOM 339 O CYS A 25 52.964 10.559 -2.538 1.00 0.00 O ATOM 340 CB CYS A 25 51.257 10.810 -0.319 1.00 0.00 C ATOM 341 SG CYS A 25 50.949 12.218 -1.434 1.00 0.00 S ATOM 0 H CYS A 25 52.082 8.977 0.920 1.00 0.00 H new ATOM 0 HA CYS A 25 50.522 8.998 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 25 50.412 10.721 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.134 11.037 0.287 1.00 0.00 H new ATOM 346 N GLY A 26 52.098 8.578 -3.163 1.00 0.00 N ATOM 347 CA GLY A 26 52.789 8.571 -4.434 1.00 0.00 C ATOM 348 C GLY A 26 53.700 7.366 -4.586 1.00 0.00 C ATOM 349 O GLY A 26 53.557 6.593 -5.533 1.00 0.00 O ATOM 0 H GLY A 26 51.510 7.762 -2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 26 52.058 8.576 -5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 26 53.377 9.483 -4.531 1.00 0.00 H new ATOM 353 N LYS A 27 54.649 7.210 -3.662 1.00 0.00 N ATOM 354 CA LYS A 27 55.586 6.091 -3.723 1.00 0.00 C ATOM 355 C LYS A 27 56.170 5.741 -2.361 1.00 0.00 C ATOM 356 O LYS A 27 55.854 6.369 -1.353 1.00 0.00 O ATOM 357 CB LYS A 27 56.736 6.438 -4.643 1.00 0.00 C ATOM 358 CG LYS A 27 56.372 6.435 -6.119 1.00 0.00 C ATOM 359 CD LYS A 27 57.598 6.232 -6.994 1.00 0.00 C ATOM 360 CE LYS A 27 57.412 6.856 -8.369 1.00 0.00 C ATOM 361 NZ LYS A 27 57.864 5.946 -9.458 1.00 0.00 N ATOM 0 H LYS A 27 54.788 7.838 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 27 55.023 5.233 -4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 27 57.117 7.424 -4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.546 5.728 -4.478 1.00 0.00 H new ATOM 0 HG2 LYS A 27 55.649 5.643 -6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 27 55.891 7.378 -6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 27 58.469 6.672 -6.509 1.00 0.00 H new ATOM 0 HD3 LYS A 27 57.797 5.166 -7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 27 56.361 7.104 -8.516 1.00 0.00 H new ATOM 0 HE3 LYS A 27 57.970 7.791 -8.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 57.721 6.408 -10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 58.873 5.729 -9.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 57.314 5.064 -9.424 1.00 0.00 H new ATOM 375 N CYS A 28 57.061 4.748 -2.359 1.00 0.00 N ATOM 376 CA CYS A 28 57.738 4.313 -1.143 1.00 0.00 C ATOM 377 C CYS A 28 59.023 5.110 -0.937 1.00 0.00 C ATOM 378 O CYS A 28 60.007 4.922 -1.651 1.00 0.00 O ATOM 379 CB CYS A 28 58.047 2.811 -1.211 1.00 0.00 C ATOM 380 SG CYS A 28 58.277 2.014 0.416 1.00 0.00 S ATOM 0 H CYS A 28 57.330 4.228 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 28 57.077 4.493 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.235 2.309 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.949 2.665 -1.805 1.00 0.00 H new ATOM 385 N ARG A 29 58.997 6.004 0.044 1.00 0.00 N ATOM 386 CA ARG A 29 60.142 6.846 0.356 1.00 0.00 C ATOM 387 C ARG A 29 61.112 6.126 1.284 1.00 0.00 C ATOM 388 O ARG A 29 61.020 6.242 2.506 1.00 0.00 O ATOM 389 CB ARG A 29 59.668 8.149 1.004 1.00 0.00 C ATOM 390 CG ARG A 29 60.792 9.040 1.510 1.00 0.00 C ATOM 391 CD ARG A 29 61.869 9.244 0.455 1.00 0.00 C ATOM 392 NE ARG A 29 62.456 10.581 0.524 1.00 0.00 N ATOM 393 CZ ARG A 29 63.208 11.010 1.535 1.00 0.00 C ATOM 394 NH1 ARG A 29 63.470 10.211 2.561 1.00 0.00 N ATOM 395 NH2 ARG A 29 63.700 12.242 1.518 1.00 0.00 N ATOM 0 H ARG A 29 58.186 6.164 0.642 1.00 0.00 H new ATOM 0 HA ARG A 29 60.664 7.073 -0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.076 8.707 0.279 1.00 0.00 H new ATOM 0 HB3 ARG A 29 59.008 7.908 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.385 10.007 1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 29 61.235 8.595 2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 29 62.652 8.497 0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 29 61.441 9.086 -0.535 1.00 0.00 H new ATOM 0 HE ARG A 29 62.279 11.223 -0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 29 63.095 9.263 2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 29 64.047 10.545 3.333 1.00 0.00 H new ATOM 0 HH21 ARG A 29 63.502 12.859 0.731 1.00 0.00 H new ATOM 0 HH22 ARG A 29 64.276 12.572 2.292 1.00 0.00 H new ATOM 409 N CYS A 30 62.046 5.388 0.696 1.00 0.00 N ATOM 410 CA CYS A 30 63.037 4.657 1.480 1.00 0.00 C ATOM 411 C CYS A 30 64.319 5.465 1.626 1.00 0.00 C ATOM 412 O CYS A 30 64.609 6.347 0.816 1.00 0.00 O ATOM 413 CB CYS A 30 63.352 3.290 0.862 1.00 0.00 C ATOM 414 SG CYS A 30 63.333 3.231 -0.958 1.00 0.00 S ATOM 0 H CYS A 30 62.139 5.279 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 30 62.606 4.494 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.335 2.972 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 30 62.631 2.565 1.239 1.00 0.00 H new ATOM 419 N HIS A 31 65.084 5.157 2.667 1.00 0.00 N ATOM 420 CA HIS A 31 66.338 5.852 2.929 1.00 0.00 C ATOM 421 C HIS A 31 67.329 5.620 1.793 1.00 0.00 C ATOM 422 O HIS A 31 67.262 4.607 1.097 1.00 0.00 O ATOM 423 CB HIS A 31 66.940 5.387 4.260 1.00 0.00 C ATOM 424 CG HIS A 31 65.915 5.085 5.314 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.667 5.673 5.341 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.953 4.241 6.374 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.982 5.205 6.370 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.740 4.336 7.012 1.00 0.00 N ATOM 0 H HIS A 31 64.857 4.429 3.344 1.00 0.00 H new ATOM 0 HA HIS A 31 66.130 6.920 2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.541 4.495 4.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.615 6.158 4.632 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.782 3.612 6.663 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.974 5.486 6.639 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.469 3.818 7.848 1.00 0.00 H new ATOM 437 N PRO A 32 68.263 6.563 1.585 1.00 0.00 N ATOM 438 CA PRO A 32 69.267 6.459 0.522 1.00 0.00 C ATOM 439 C PRO A 32 70.158 5.248 0.682 1.00 0.00 C ATOM 440 O PRO A 32 70.961 5.157 1.612 1.00 0.00 O ATOM 441 CB PRO A 32 70.082 7.748 0.650 1.00 0.00 C ATOM 442 CG PRO A 32 69.228 8.673 1.451 1.00 0.00 C ATOM 443 CD PRO A 32 68.414 7.803 2.362 1.00 0.00 C ATOM 0 HA PRO A 32 68.800 6.339 -0.456 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.035 7.564 1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.308 8.170 -0.329 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.839 9.371 2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.585 9.269 0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.921 7.626 3.311 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.449 8.254 2.595 1.00 0.00 H new ATOM 451 N GLY A 33 70.014 4.330 -0.253 1.00 0.00 N ATOM 452 CA GLY A 33 70.806 3.128 -0.247 1.00 0.00 C ATOM 453 C GLY A 33 69.976 1.874 -0.043 1.00 0.00 C ATOM 454 O GLY A 33 70.492 0.849 0.401 1.00 0.00 O ATOM 0 H GLY A 33 69.352 4.399 -1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.346 3.050 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.553 3.195 0.544 1.00 0.00 H new ATOM 458 N PHE A 34 68.687 1.952 -0.366 1.00 0.00 N ATOM 459 CA PHE A 34 67.792 0.810 -0.213 1.00 0.00 C ATOM 460 C PHE A 34 67.096 0.478 -1.529 1.00 0.00 C ATOM 461 O PHE A 34 66.834 1.361 -2.345 1.00 0.00 O ATOM 462 CB PHE A 34 66.752 1.096 0.870 1.00 0.00 C ATOM 463 CG PHE A 34 67.292 0.977 2.266 1.00 0.00 C ATOM 464 CD1 PHE A 34 67.855 -0.211 2.704 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.238 2.052 3.139 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.356 -0.325 3.987 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.737 1.944 4.423 1.00 0.00 C ATOM 468 CZ PHE A 34 68.296 0.754 4.848 1.00 0.00 C ATOM 0 H PHE A 34 68.241 2.792 -0.734 1.00 0.00 H new ATOM 0 HA PHE A 34 68.391 -0.051 0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.357 2.102 0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 34 65.917 0.405 0.752 1.00 0.00 H new ATOM 0 HD1 PHE A 34 67.903 -1.058 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.801 2.984 2.812 1.00 0.00 H new ATOM 0 HE1 PHE A 34 68.794 -1.256 4.316 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.690 2.789 5.094 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.685 0.667 5.852 1.00 0.00 H new ATOM 478 N GLU A 35 66.797 -0.803 -1.725 1.00 0.00 N ATOM 479 CA GLU A 35 66.127 -1.253 -2.941 1.00 0.00 C ATOM 480 C GLU A 35 65.369 -2.560 -2.704 1.00 0.00 C ATOM 481 O GLU A 35 64.191 -2.543 -2.364 1.00 0.00 O ATOM 482 CB GLU A 35 67.139 -1.421 -4.079 1.00 0.00 C ATOM 483 CG GLU A 35 67.169 -0.250 -5.044 1.00 0.00 C ATOM 484 CD GLU A 35 66.033 -0.291 -6.047 1.00 0.00 C ATOM 485 OE1 GLU A 35 65.657 -1.402 -6.474 1.00 0.00 O ATOM 486 OE2 GLU A 35 65.518 0.790 -6.405 1.00 0.00 O ATOM 0 H GLU A 35 67.008 -1.546 -1.059 1.00 0.00 H new ATOM 0 HA GLU A 35 65.402 -0.491 -3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 35 68.133 -1.555 -3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 35 66.904 -2.330 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU A 35 67.118 0.682 -4.480 1.00 0.00 H new ATOM 0 HG3 GLU A 35 68.120 -0.248 -5.577 1.00 0.00 H new ATOM 493 N GLY A 36 66.042 -3.695 -2.889 1.00 0.00 N ATOM 494 CA GLY A 36 65.385 -4.976 -2.688 1.00 0.00 C ATOM 495 C GLY A 36 64.217 -5.170 -3.632 1.00 0.00 C ATOM 496 O GLY A 36 64.215 -4.640 -4.744 1.00 0.00 O ATOM 0 H GLY A 36 67.021 -3.750 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.106 -5.780 -2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.034 -5.046 -1.658 1.00 0.00 H new ATOM 500 N SER A 37 63.198 -5.887 -3.170 1.00 0.00 N ATOM 501 CA SER A 37 61.996 -6.095 -3.962 1.00 0.00 C ATOM 502 C SER A 37 61.054 -4.930 -3.700 1.00 0.00 C ATOM 503 O SER A 37 59.993 -4.801 -4.313 1.00 0.00 O ATOM 504 CB SER A 37 61.325 -7.420 -3.591 1.00 0.00 C ATOM 505 OG SER A 37 61.763 -8.470 -4.437 1.00 0.00 O ATOM 0 H SER A 37 63.182 -6.332 -2.252 1.00 0.00 H new ATOM 0 HA SER A 37 62.251 -6.143 -5.021 1.00 0.00 H new ATOM 0 HB2 SER A 37 61.550 -7.667 -2.554 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.243 -7.316 -3.666 1.00 0.00 H new ATOM 0 HG SER A 37 61.321 -9.305 -4.178 1.00 0.00 H new ATOM 511 N ALA A 38 61.483 -4.086 -2.765 1.00 0.00 N ATOM 512 CA ALA A 38 60.753 -2.909 -2.356 1.00 0.00 C ATOM 513 C ALA A 38 61.733 -1.798 -2.043 1.00 0.00 C ATOM 514 O ALA A 38 62.025 -0.948 -2.883 1.00 0.00 O ATOM 515 CB ALA A 38 59.940 -3.220 -1.124 1.00 0.00 C ATOM 0 H ALA A 38 62.364 -4.211 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 38 60.086 -2.597 -3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.390 -2.330 -0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.237 -4.023 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.605 -3.531 -0.318 1.00 0.00 H new ATOM 521 N CYS A 39 62.262 -1.838 -0.823 1.00 0.00 N ATOM 522 CA CYS A 39 63.236 -0.866 -0.390 1.00 0.00 C ATOM 523 C CYS A 39 64.078 -1.409 0.766 1.00 0.00 C ATOM 524 O CYS A 39 64.317 -0.708 1.750 1.00 0.00 O ATOM 525 CB CYS A 39 62.559 0.440 0.017 1.00 0.00 C ATOM 526 SG CYS A 39 62.230 1.575 -1.375 1.00 0.00 S ATOM 0 H CYS A 39 62.025 -2.540 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 39 63.898 -0.664 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 39 61.617 0.209 0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 39 63.187 0.950 0.747 1.00 0.00 H new ATOM 531 N GLN A 40 64.497 -2.666 0.667 1.00 0.00 N ATOM 532 CA GLN A 40 65.276 -3.294 1.735 1.00 0.00 C ATOM 533 C GLN A 40 66.741 -3.507 1.356 1.00 0.00 C ATOM 534 O GLN A 40 67.622 -3.451 2.213 1.00 0.00 O ATOM 535 CB GLN A 40 64.657 -4.641 2.105 1.00 0.00 C ATOM 536 CG GLN A 40 64.668 -5.638 0.957 1.00 0.00 C ATOM 537 CD GLN A 40 63.292 -5.856 0.365 1.00 0.00 C ATOM 538 OE1 GLN A 40 62.409 -5.008 0.493 1.00 0.00 O ATOM 539 NE2 GLN A 40 63.100 -6.994 -0.289 1.00 0.00 N ATOM 0 H GLN A 40 64.313 -3.269 -0.135 1.00 0.00 H new ATOM 0 HA GLN A 40 65.251 -2.611 2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.200 -5.064 2.951 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.629 -4.484 2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.343 -5.283 0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.063 -6.590 1.311 1.00 0.00 H new ATOM 0 HE21 GLN A 40 63.860 -7.669 -0.371 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.193 -7.194 -0.710 1.00 0.00 H new ATOM 548 N ALA A 41 66.997 -3.784 0.085 1.00 0.00 N ATOM 549 CA ALA A 41 68.357 -4.040 -0.372 1.00 0.00 C ATOM 550 C ALA A 41 69.032 -2.775 -0.893 1.00 0.00 C ATOM 551 O ALA A 41 69.452 -1.946 -0.059 1.00 0.00 O ATOM 552 CB ALA A 41 68.341 -5.126 -1.435 1.00 0.00 C ATOM 553 OXT ALA A 41 69.144 -2.627 -2.127 1.00 0.00 O ATOM 0 H ALA A 41 66.286 -3.837 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 41 68.945 -4.380 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.359 -5.316 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 41 67.922 -6.040 -1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 41 67.731 -4.801 -2.278 1.00 0.00 H new TER 559 ALA A 41