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+ -129:sc= 0.0674 (180deg=-0.143) USER MOD Single : A 4 THR OG1 : rot 51:sc= 0.183 USER MOD Single : A 6 ASN : amide:sc= -0.0355 X(o=-0.035,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -2.53! USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.37) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -2.89 K(o=-2.9,f=-4.7!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -8.47! C(o=-8.5!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 49.663 9.302 -6.972 1.00 0.00 N ATOM 2 CA GLU A 1 49.838 9.985 -5.664 1.00 0.00 C ATOM 3 C GLU A 1 49.304 9.125 -4.516 1.00 0.00 C ATOM 4 O GLU A 1 49.156 7.911 -4.654 1.00 0.00 O ATOM 5 CB GLU A 1 49.108 11.333 -5.720 1.00 0.00 C ATOM 6 CG GLU A 1 47.592 11.217 -5.679 1.00 0.00 C ATOM 7 CD GLU A 1 46.899 12.434 -6.261 1.00 0.00 C ATOM 8 OE1 GLU A 1 46.767 13.444 -5.537 1.00 0.00 O ATOM 9 OE2 GLU A 1 46.488 12.378 -7.438 1.00 0.00 O ATOM 0 H1 GLU A 1 50.567 9.301 -7.487 1.00 0.00 H new ATOM 0 H2 GLU A 1 49.354 8.322 -6.813 1.00 0.00 H new ATOM 0 H3 GLU A 1 48.946 9.805 -7.533 1.00 0.00 H new ATOM 0 HA GLU A 1 50.900 10.146 -5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 1 49.438 11.948 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 1 49.398 11.854 -6.632 1.00 0.00 H new ATOM 0 HG2 GLU A 1 47.284 10.329 -6.231 1.00 0.00 H new ATOM 0 HG3 GLU A 1 47.269 11.078 -4.647 1.00 0.00 H new ATOM 18 N CYS A 2 49.012 9.766 -3.386 1.00 0.00 N ATOM 19 CA CYS A 2 48.485 9.068 -2.202 1.00 0.00 C ATOM 20 C CYS A 2 47.366 8.111 -2.573 1.00 0.00 C ATOM 21 O CYS A 2 47.110 7.123 -1.888 1.00 0.00 O ATOM 22 CB CYS A 2 47.994 10.065 -1.135 1.00 0.00 C ATOM 23 SG CYS A 2 48.115 11.842 -1.564 1.00 0.00 S ATOM 0 H CYS A 2 49.130 10.771 -3.260 1.00 0.00 H new ATOM 0 HA CYS A 2 49.308 8.489 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 2 46.952 9.838 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.563 9.895 -0.221 1.00 0.00 H new ATOM 28 N ASP A 3 46.729 8.433 -3.668 1.00 0.00 N ATOM 29 CA ASP A 3 45.625 7.646 -4.225 1.00 0.00 C ATOM 30 C ASP A 3 45.961 6.144 -4.271 1.00 0.00 C ATOM 31 O ASP A 3 46.277 5.537 -3.251 1.00 0.00 O ATOM 32 CB ASP A 3 45.300 8.182 -5.622 1.00 0.00 C ATOM 33 CG ASP A 3 43.908 7.801 -6.083 1.00 0.00 C ATOM 34 OD1 ASP A 3 42.931 8.385 -5.569 1.00 0.00 O ATOM 35 OD2 ASP A 3 43.794 6.915 -6.957 1.00 0.00 O ATOM 0 H ASP A 3 46.956 9.261 -4.218 1.00 0.00 H new ATOM 0 HA ASP A 3 44.753 7.748 -3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 3 45.394 9.268 -5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 3 46.032 7.799 -6.333 1.00 0.00 H new ATOM 40 N THR A 4 45.884 5.551 -5.456 1.00 0.00 N ATOM 41 CA THR A 4 46.180 4.135 -5.633 1.00 0.00 C ATOM 42 C THR A 4 47.679 3.937 -5.819 1.00 0.00 C ATOM 43 O THR A 4 48.196 4.011 -6.934 1.00 0.00 O ATOM 44 CB THR A 4 45.422 3.575 -6.837 1.00 0.00 C ATOM 45 OG1 THR A 4 45.532 4.447 -7.948 1.00 0.00 O ATOM 46 CG2 THR A 4 43.949 3.358 -6.568 1.00 0.00 C ATOM 0 H THR A 4 45.617 6.033 -6.314 1.00 0.00 H new ATOM 0 HA THR A 4 45.857 3.597 -4.741 1.00 0.00 H new ATOM 0 HB THR A 4 45.883 2.609 -7.045 1.00 0.00 H new ATOM 0 HG1 THR A 4 46.475 4.668 -8.099 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.471 2.960 -7.463 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.829 2.651 -5.747 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.484 4.307 -6.300 1.00 0.00 H new ATOM 54 N ILE A 5 48.365 3.685 -4.714 1.00 0.00 N ATOM 55 CA ILE A 5 49.801 3.474 -4.715 1.00 0.00 C ATOM 56 C ILE A 5 50.173 2.662 -3.495 1.00 0.00 C ATOM 57 O ILE A 5 50.725 3.164 -2.517 1.00 0.00 O ATOM 58 CB ILE A 5 50.582 4.800 -4.741 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.460 5.582 -3.425 1.00 0.00 C ATOM 60 CG2 ILE A 5 50.103 5.661 -5.899 1.00 0.00 C ATOM 61 CD1 ILE A 5 49.110 5.479 -2.751 1.00 0.00 C ATOM 0 H ILE A 5 47.938 3.621 -3.790 1.00 0.00 H new ATOM 0 HA ILE A 5 50.072 2.935 -5.623 1.00 0.00 H new ATOM 0 HB ILE A 5 51.635 4.550 -4.872 1.00 0.00 H new ATOM 0 HG12 ILE A 5 51.224 5.225 -2.734 1.00 0.00 H new ATOM 0 HG13 ILE A 5 50.674 6.633 -3.621 1.00 0.00 H new ATOM 0 HG21 ILE A 5 50.660 6.598 -5.911 1.00 0.00 H new ATOM 0 HG22 ILE A 5 50.264 5.131 -6.838 1.00 0.00 H new ATOM 0 HG23 ILE A 5 49.040 5.873 -5.780 1.00 0.00 H new ATOM 0 HD11 ILE A 5 49.118 6.062 -1.830 1.00 0.00 H new ATOM 0 HD12 ILE A 5 48.340 5.865 -3.419 1.00 0.00 H new ATOM 0 HD13 ILE A 5 48.899 4.435 -2.518 1.00 0.00 H new ATOM 73 N ASN A 6 49.807 1.411 -3.551 1.00 0.00 N ATOM 74 CA ASN A 6 50.021 0.503 -2.451 1.00 0.00 C ATOM 75 C ASN A 6 51.421 -0.107 -2.468 1.00 0.00 C ATOM 76 O ASN A 6 51.944 -0.491 -3.515 1.00 0.00 O ATOM 77 CB ASN A 6 48.934 -0.556 -2.499 1.00 0.00 C ATOM 78 CG ASN A 6 47.835 -0.284 -1.493 1.00 0.00 C ATOM 79 OD1 ASN A 6 47.447 -1.163 -0.722 1.00 0.00 O ATOM 80 ND2 ASN A 6 47.328 0.945 -1.500 1.00 0.00 N ATOM 0 H ASN A 6 49.351 0.989 -4.360 1.00 0.00 H new ATOM 0 HA ASN A 6 49.960 1.049 -1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 6 48.507 -0.593 -3.501 1.00 0.00 H new ATOM 0 HB3 ASN A 6 49.372 -1.535 -2.303 1.00 0.00 H new ATOM 0 HD21 ASN A 6 46.585 1.194 -0.847 1.00 0.00 H new ATOM 0 HD22 ASN A 6 47.682 1.639 -2.158 1.00 0.00 H new ATOM 87 N CYS A 7 52.021 -0.153 -1.282 1.00 0.00 N ATOM 88 CA CYS A 7 53.375 -0.666 -1.090 1.00 0.00 C ATOM 89 C CYS A 7 53.547 -2.105 -1.554 1.00 0.00 C ATOM 90 O CYS A 7 52.591 -2.878 -1.625 1.00 0.00 O ATOM 91 CB CYS A 7 53.745 -0.595 0.393 1.00 0.00 C ATOM 92 SG CYS A 7 54.713 0.871 0.852 1.00 0.00 S ATOM 0 H CYS A 7 51.578 0.167 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 7 54.028 -0.040 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.830 -0.612 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 7 54.312 -1.488 0.657 1.00 0.00 H new ATOM 97 N GLU A 8 54.804 -2.458 -1.805 1.00 0.00 N ATOM 98 CA GLU A 8 55.173 -3.808 -2.191 1.00 0.00 C ATOM 99 C GLU A 8 55.595 -4.545 -0.933 1.00 0.00 C ATOM 100 O GLU A 8 55.764 -3.918 0.111 1.00 0.00 O ATOM 101 CB GLU A 8 56.337 -3.789 -3.188 1.00 0.00 C ATOM 102 CG GLU A 8 55.974 -3.201 -4.542 1.00 0.00 C ATOM 103 CD GLU A 8 56.175 -4.185 -5.678 1.00 0.00 C ATOM 104 OE1 GLU A 8 57.066 -5.052 -5.560 1.00 0.00 O ATOM 105 OE2 GLU A 8 55.441 -4.091 -6.683 1.00 0.00 O ATOM 0 H GLU A 8 55.592 -1.813 -1.745 1.00 0.00 H new ATOM 0 HA GLU A 8 54.327 -4.301 -2.671 1.00 0.00 H new ATOM 0 HB2 GLU A 8 57.159 -3.215 -2.761 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.699 -4.807 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 8 54.933 -2.878 -4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.581 -2.314 -4.723 1.00 0.00 H new ATOM 112 N ARG A 9 55.775 -5.855 -1.006 1.00 0.00 N ATOM 113 CA ARG A 9 56.192 -6.591 0.176 1.00 0.00 C ATOM 114 C ARG A 9 57.463 -7.375 -0.057 1.00 0.00 C ATOM 115 O ARG A 9 57.591 -8.150 -1.004 1.00 0.00 O ATOM 116 CB ARG A 9 55.100 -7.512 0.688 1.00 0.00 C ATOM 117 CG ARG A 9 53.738 -6.852 0.753 1.00 0.00 C ATOM 118 CD ARG A 9 52.693 -7.644 -0.015 1.00 0.00 C ATOM 119 NE ARG A 9 52.689 -9.055 0.364 1.00 0.00 N ATOM 120 CZ ARG A 9 52.270 -10.038 -0.431 1.00 0.00 C ATOM 121 NH1 ARG A 9 51.812 -9.770 -1.648 1.00 0.00 N ATOM 122 NH2 ARG A 9 52.309 -11.293 -0.006 1.00 0.00 N ATOM 0 H ARG A 9 55.643 -6.417 -1.847 1.00 0.00 H new ATOM 0 HA ARG A 9 56.393 -5.840 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 9 55.041 -8.388 0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.371 -7.867 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.429 -6.756 1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.802 -5.843 0.345 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.707 -7.217 0.168 1.00 0.00 H new ATOM 0 HD3 ARG A 9 52.885 -7.556 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 9 53.028 -9.302 1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.779 -8.806 -1.980 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.493 -10.528 -2.251 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.659 -11.504 0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.989 -12.047 -0.613 1.00 0.00 H new ATOM 136 N TYR A 10 58.394 -7.146 0.844 1.00 0.00 N ATOM 137 CA TYR A 10 59.696 -7.794 0.816 1.00 0.00 C ATOM 138 C TYR A 10 59.690 -9.068 1.644 1.00 0.00 C ATOM 139 O TYR A 10 60.377 -10.042 1.334 1.00 0.00 O ATOM 140 CB TYR A 10 60.757 -6.826 1.340 1.00 0.00 C ATOM 141 CG TYR A 10 60.737 -6.665 2.831 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.581 -6.281 3.485 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.876 -6.890 3.582 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.551 -6.122 4.845 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.861 -6.737 4.951 1.00 0.00 C ATOM 146 CZ TYR A 10 60.696 -6.351 5.583 1.00 0.00 C ATOM 147 OH TYR A 10 60.676 -6.198 6.948 1.00 0.00 O ATOM 0 H TYR A 10 58.272 -6.501 1.624 1.00 0.00 H new ATOM 0 HA TYR A 10 59.929 -8.067 -0.213 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.742 -7.179 1.034 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.609 -5.851 0.875 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.683 -6.103 2.912 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.789 -7.190 3.089 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.638 -5.820 5.337 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.756 -6.918 5.527 1.00 0.00 H new ATOM 0 HH TYR A 10 61.563 -6.399 7.313 1.00 0.00 H new ATOM 157 N ASN A 11 58.905 -9.036 2.696 1.00 0.00 N ATOM 158 CA ASN A 11 58.773 -10.165 3.608 1.00 0.00 C ATOM 159 C ASN A 11 57.438 -10.119 4.347 1.00 0.00 C ATOM 160 O ASN A 11 56.525 -10.891 4.052 1.00 0.00 O ATOM 161 CB ASN A 11 59.929 -10.175 4.610 1.00 0.00 C ATOM 162 CG ASN A 11 59.891 -11.386 5.523 1.00 0.00 C ATOM 163 OD1 ASN A 11 59.527 -11.283 6.694 1.00 0.00 O ATOM 164 ND2 ASN A 11 60.268 -12.540 4.987 1.00 0.00 N ATOM 0 H ASN A 11 58.336 -8.228 2.950 1.00 0.00 H new ATOM 0 HA ASN A 11 58.805 -11.081 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.875 -10.160 4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.892 -9.267 5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 11 60.264 -13.390 5.551 1.00 0.00 H new ATOM 0 HD22 ASN A 11 60.562 -12.577 4.011 1.00 0.00 H new ATOM 171 N GLY A 12 57.334 -9.209 5.315 1.00 0.00 N ATOM 172 CA GLY A 12 56.110 -9.079 6.087 1.00 0.00 C ATOM 173 C GLY A 12 55.931 -7.691 6.677 1.00 0.00 C ATOM 174 O GLY A 12 55.233 -7.520 7.676 1.00 0.00 O ATOM 0 H GLY A 12 58.076 -8.560 5.577 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.257 -9.310 5.449 1.00 0.00 H new ATOM 0 HA3 GLY A 12 56.114 -9.813 6.892 1.00 0.00 H new ATOM 178 N GLN A 13 56.554 -6.697 6.053 1.00 0.00 N ATOM 179 CA GLN A 13 56.452 -5.313 6.516 1.00 0.00 C ATOM 180 C GLN A 13 56.214 -4.365 5.350 1.00 0.00 C ATOM 181 O GLN A 13 56.360 -3.152 5.489 1.00 0.00 O ATOM 182 CB GLN A 13 57.717 -4.891 7.261 1.00 0.00 C ATOM 183 CG GLN A 13 58.250 -5.958 8.202 1.00 0.00 C ATOM 184 CD GLN A 13 57.434 -6.070 9.475 1.00 0.00 C ATOM 185 OE1 GLN A 13 57.323 -5.114 10.243 1.00 0.00 O ATOM 186 NE2 GLN A 13 56.855 -7.243 9.706 1.00 0.00 N ATOM 0 H GLN A 13 57.136 -6.822 5.225 1.00 0.00 H new ATOM 0 HA GLN A 13 55.603 -5.260 7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.490 -4.639 6.535 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.508 -3.986 7.831 1.00 0.00 H new ATOM 0 HG2 GLN A 13 58.253 -6.920 7.690 1.00 0.00 H new ATOM 0 HG3 GLN A 13 59.285 -5.729 8.457 1.00 0.00 H new ATOM 0 HE21 GLN A 13 56.973 -8.009 9.043 1.00 0.00 H new ATOM 0 HE22 GLN A 13 56.293 -7.377 10.546 1.00 0.00 H new ATOM 195 N VAL A 14 55.848 -4.931 4.204 1.00 0.00 N ATOM 196 CA VAL A 14 55.583 -4.158 2.996 1.00 0.00 C ATOM 197 C VAL A 14 56.629 -3.065 2.760 1.00 0.00 C ATOM 198 O VAL A 14 56.623 -2.028 3.421 1.00 0.00 O ATOM 199 CB VAL A 14 54.180 -3.513 3.029 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.105 -4.567 2.817 1.00 0.00 C ATOM 201 CG2 VAL A 14 53.945 -2.765 4.333 1.00 0.00 C ATOM 0 H VAL A 14 55.727 -5.937 4.087 1.00 0.00 H new ATOM 0 HA VAL A 14 55.635 -4.870 2.172 1.00 0.00 H new ATOM 0 HB VAL A 14 54.125 -2.789 2.216 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.123 -4.095 2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.252 -5.047 1.849 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.169 -5.316 3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 14 52.949 -2.323 4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 14 54.027 -3.458 5.170 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.691 -1.977 4.440 1.00 0.00 H new ATOM 211 N CYS A 15 57.506 -3.303 1.785 1.00 0.00 N ATOM 212 CA CYS A 15 58.549 -2.344 1.405 1.00 0.00 C ATOM 213 C CYS A 15 59.765 -2.393 2.325 1.00 0.00 C ATOM 214 O CYS A 15 60.374 -1.360 2.609 1.00 0.00 O ATOM 215 CB CYS A 15 58.001 -0.917 1.387 1.00 0.00 C ATOM 216 SG CYS A 15 58.129 -0.080 -0.232 1.00 0.00 S ATOM 0 H CYS A 15 57.516 -4.163 1.236 1.00 0.00 H new ATOM 0 HA CYS A 15 58.869 -2.635 0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 56.954 -0.939 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.535 -0.326 2.131 1.00 0.00 H new ATOM 221 N GLY A 16 60.130 -3.577 2.781 1.00 0.00 N ATOM 222 CA GLY A 16 61.284 -3.698 3.651 1.00 0.00 C ATOM 223 C GLY A 16 61.257 -2.718 4.813 1.00 0.00 C ATOM 224 O GLY A 16 62.247 -2.040 5.089 1.00 0.00 O ATOM 0 H GLY A 16 59.654 -4.454 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.333 -4.715 4.041 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.190 -3.537 3.068 1.00 0.00 H new ATOM 228 N GLY A 17 60.118 -2.658 5.501 1.00 0.00 N ATOM 229 CA GLY A 17 59.971 -1.770 6.642 1.00 0.00 C ATOM 230 C GLY A 17 60.153 -0.306 6.286 1.00 0.00 C ATOM 231 O GLY A 17 60.888 0.022 5.354 1.00 0.00 O ATOM 0 H GLY A 17 59.290 -3.213 5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.983 -1.911 7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 17 60.699 -2.045 7.405 1.00 0.00 H new ATOM 235 N PRO A 18 59.491 0.609 7.022 1.00 0.00 N ATOM 236 CA PRO A 18 59.597 2.049 6.772 1.00 0.00 C ATOM 237 C PRO A 18 60.979 2.587 7.113 1.00 0.00 C ATOM 238 O PRO A 18 61.445 3.555 6.514 1.00 0.00 O ATOM 239 CB PRO A 18 58.541 2.657 7.698 1.00 0.00 C ATOM 240 CG PRO A 18 58.370 1.654 8.787 1.00 0.00 C ATOM 241 CD PRO A 18 58.597 0.308 8.155 1.00 0.00 C ATOM 0 HA PRO A 18 59.444 2.293 5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 18 58.868 3.619 8.093 1.00 0.00 H new ATOM 0 HB3 PRO A 18 57.604 2.831 7.169 1.00 0.00 H new ATOM 0 HG2 PRO A 18 59.081 1.830 9.594 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.372 1.717 9.222 1.00 0.00 H new ATOM 0 HD2 PRO A 18 59.055 -0.392 8.854 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.662 -0.142 7.821 1.00 0.00 H new ATOM 249 N GLY A 19 61.638 1.946 8.078 1.00 0.00 N ATOM 250 CA GLY A 19 62.969 2.371 8.476 1.00 0.00 C ATOM 251 C GLY A 19 63.882 2.560 7.281 1.00 0.00 C ATOM 252 O GLY A 19 64.683 3.491 7.241 1.00 0.00 O ATOM 0 H GLY A 19 61.274 1.142 8.589 1.00 0.00 H new ATOM 0 HA2 GLY A 19 62.901 3.306 9.032 1.00 0.00 H new ATOM 0 HA3 GLY A 19 63.401 1.630 9.149 1.00 0.00 H new ATOM 256 N ARG A 20 63.744 1.674 6.300 1.00 0.00 N ATOM 257 CA ARG A 20 64.542 1.738 5.085 1.00 0.00 C ATOM 258 C ARG A 20 63.763 2.439 3.981 1.00 0.00 C ATOM 259 O ARG A 20 64.292 3.303 3.280 1.00 0.00 O ATOM 260 CB ARG A 20 64.923 0.327 4.641 1.00 0.00 C ATOM 261 CG ARG A 20 65.707 -0.438 5.683 1.00 0.00 C ATOM 262 CD ARG A 20 64.791 -1.257 6.566 1.00 0.00 C ATOM 263 NE ARG A 20 64.718 -2.651 6.137 1.00 0.00 N ATOM 264 CZ ARG A 20 65.570 -3.596 6.527 1.00 0.00 C ATOM 265 NH1 ARG A 20 66.587 -3.297 7.326 1.00 0.00 N ATOM 266 NH2 ARG A 20 65.410 -4.845 6.110 1.00 0.00 N ATOM 0 H ARG A 20 63.082 0.899 6.325 1.00 0.00 H new ATOM 0 HA ARG A 20 65.450 2.306 5.288 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.016 -0.227 4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.512 0.388 3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.425 -1.094 5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 20 66.279 0.259 6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 20 65.146 -1.213 7.596 1.00 0.00 H new ATOM 0 HD3 ARG A 20 63.792 -0.822 6.554 1.00 0.00 H new ATOM 0 HE ARG A 20 63.968 -2.917 5.499 1.00 0.00 H new ATOM 0 HH11 ARG A 20 66.720 -2.337 7.645 1.00 0.00 H new ATOM 0 HH12 ARG A 20 67.236 -4.027 7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 20 64.634 -5.081 5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 20 66.063 -5.570 6.408 1.00 0.00 H new ATOM 280 N GLY A 21 62.497 2.064 3.842 1.00 0.00 N ATOM 281 CA GLY A 21 61.644 2.663 2.833 1.00 0.00 C ATOM 282 C GLY A 21 60.177 2.545 3.189 1.00 0.00 C ATOM 283 O GLY A 21 59.747 1.539 3.753 1.00 0.00 O ATOM 0 H GLY A 21 62.044 1.351 4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.905 3.715 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.824 2.180 1.873 1.00 0.00 H new ATOM 287 N LEU A 22 59.411 3.583 2.876 1.00 0.00 N ATOM 288 CA LEU A 22 57.987 3.602 3.187 1.00 0.00 C ATOM 289 C LEU A 22 57.209 4.440 2.177 1.00 0.00 C ATOM 290 O LEU A 22 57.600 5.561 1.852 1.00 0.00 O ATOM 291 CB LEU A 22 57.789 4.113 4.622 1.00 0.00 C ATOM 292 CG LEU A 22 57.168 5.494 4.747 1.00 0.00 C ATOM 293 CD1 LEU A 22 56.260 5.565 5.965 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.251 6.558 4.823 1.00 0.00 C ATOM 0 H LEU A 22 59.752 4.422 2.407 1.00 0.00 H new ATOM 0 HA LEU A 22 57.593 2.588 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 22 57.161 3.402 5.158 1.00 0.00 H new ATOM 0 HB3 LEU A 22 58.758 4.123 5.122 1.00 0.00 H new ATOM 0 HG LEU A 22 56.563 5.681 3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 22 55.825 6.562 6.037 1.00 0.00 H new ATOM 0 HD12 LEU A 22 55.463 4.828 5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.840 5.357 6.864 1.00 0.00 H new ATOM 0 HD21 LEU A 22 57.789 7.541 4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.882 6.373 5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 22 58.859 6.523 3.919 1.00 0.00 H new ATOM 306 N CYS A 23 56.101 3.888 1.687 1.00 0.00 N ATOM 307 CA CYS A 23 55.264 4.585 0.716 1.00 0.00 C ATOM 308 C CYS A 23 54.084 5.244 1.389 1.00 0.00 C ATOM 309 O CYS A 23 53.668 4.836 2.474 1.00 0.00 O ATOM 310 CB CYS A 23 54.763 3.625 -0.367 1.00 0.00 C ATOM 311 SG CYS A 23 53.551 2.408 0.228 1.00 0.00 S ATOM 0 H CYS A 23 55.763 2.961 1.947 1.00 0.00 H new ATOM 0 HA CYS A 23 55.880 5.354 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 23 54.314 4.205 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 23 55.616 3.096 -0.792 1.00 0.00 H new ATOM 316 N PHE A 24 53.532 6.260 0.741 1.00 0.00 N ATOM 317 CA PHE A 24 52.374 6.943 1.320 1.00 0.00 C ATOM 318 C PHE A 24 51.531 7.636 0.263 1.00 0.00 C ATOM 319 O PHE A 24 50.661 7.023 -0.354 1.00 0.00 O ATOM 320 CB PHE A 24 52.798 7.942 2.412 1.00 0.00 C ATOM 321 CG PHE A 24 54.253 8.316 2.384 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.885 8.665 1.198 1.00 0.00 C ATOM 323 CD2 PHE A 24 54.990 8.301 3.553 1.00 0.00 C ATOM 324 CE1 PHE A 24 56.230 8.986 1.188 1.00 0.00 C ATOM 325 CE2 PHE A 24 56.330 8.626 3.550 1.00 0.00 C ATOM 326 CZ PHE A 24 56.951 8.966 2.369 1.00 0.00 C ATOM 0 H PHE A 24 53.851 6.624 -0.157 1.00 0.00 H new ATOM 0 HA PHE A 24 51.756 6.172 1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 24 52.201 8.848 2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 24 52.564 7.515 3.387 1.00 0.00 H new ATOM 0 HD1 PHE A 24 54.322 8.686 0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.510 8.031 4.482 1.00 0.00 H new ATOM 0 HE1 PHE A 24 56.716 9.252 0.261 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.892 8.614 4.472 1.00 0.00 H new ATOM 0 HZ PHE A 24 58.001 9.217 2.364 1.00 0.00 H new ATOM 336 N CYS A 25 51.783 8.920 0.070 1.00 0.00 N ATOM 337 CA CYS A 25 51.043 9.697 -0.892 1.00 0.00 C ATOM 338 C CYS A 25 51.768 9.718 -2.221 1.00 0.00 C ATOM 339 O CYS A 25 52.355 10.726 -2.615 1.00 0.00 O ATOM 340 CB CYS A 25 50.826 11.104 -0.346 1.00 0.00 C ATOM 341 SG CYS A 25 50.106 12.274 -1.543 1.00 0.00 S ATOM 0 H CYS A 25 52.500 9.443 0.573 1.00 0.00 H new ATOM 0 HA CYS A 25 50.068 9.241 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 25 50.173 11.046 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 25 51.782 11.498 -0.001 1.00 0.00 H new ATOM 346 N GLY A 26 51.720 8.584 -2.905 1.00 0.00 N ATOM 347 CA GLY A 26 52.371 8.465 -4.183 1.00 0.00 C ATOM 348 C GLY A 26 53.180 7.194 -4.314 1.00 0.00 C ATOM 349 O GLY A 26 52.868 6.343 -5.147 1.00 0.00 O ATOM 0 H GLY A 26 51.237 7.742 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.620 8.495 -4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 26 53.025 9.324 -4.333 1.00 0.00 H new ATOM 353 N LYS A 27 54.237 7.066 -3.518 1.00 0.00 N ATOM 354 CA LYS A 27 55.088 5.888 -3.603 1.00 0.00 C ATOM 355 C LYS A 27 55.865 5.615 -2.323 1.00 0.00 C ATOM 356 O LYS A 27 55.708 6.310 -1.323 1.00 0.00 O ATOM 357 CB LYS A 27 56.077 6.090 -4.721 1.00 0.00 C ATOM 358 CG LYS A 27 55.716 5.365 -6.006 1.00 0.00 C ATOM 359 CD LYS A 27 56.607 5.796 -7.160 1.00 0.00 C ATOM 360 CE LYS A 27 55.823 5.910 -8.458 1.00 0.00 C ATOM 361 NZ LYS A 27 56.560 5.315 -9.606 1.00 0.00 N ATOM 0 H LYS A 27 54.520 7.752 -2.818 1.00 0.00 H new ATOM 0 HA LYS A 27 54.436 5.033 -3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 27 56.161 7.157 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.059 5.752 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 27 55.809 4.289 -5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 27 54.674 5.564 -6.256 1.00 0.00 H new ATOM 0 HD2 LYS A 27 57.067 6.756 -6.926 1.00 0.00 H new ATOM 0 HD3 LYS A 27 57.416 5.076 -7.285 1.00 0.00 H new ATOM 0 HE2 LYS A 27 54.861 5.410 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS A 27 55.615 6.960 -8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 55.992 5.413 -10.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 57.467 5.808 -9.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 56.737 4.307 -9.420 1.00 0.00 H new ATOM 375 N CYS A 28 56.744 4.607 -2.406 1.00 0.00 N ATOM 376 CA CYS A 28 57.608 4.220 -1.298 1.00 0.00 C ATOM 377 C CYS A 28 58.866 5.072 -1.283 1.00 0.00 C ATOM 378 O CYS A 28 59.738 4.935 -2.141 1.00 0.00 O ATOM 379 CB CYS A 28 57.979 2.735 -1.389 1.00 0.00 C ATOM 380 SG CYS A 28 58.092 1.898 0.229 1.00 0.00 S ATOM 0 H CYS A 28 56.871 4.041 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 28 57.061 4.383 -0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.237 2.222 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.936 2.641 -1.903 1.00 0.00 H new ATOM 385 N ARG A 29 58.949 5.951 -0.296 1.00 0.00 N ATOM 386 CA ARG A 29 60.091 6.830 -0.148 1.00 0.00 C ATOM 387 C ARG A 29 61.195 6.102 0.606 1.00 0.00 C ATOM 388 O ARG A 29 61.247 6.123 1.836 1.00 0.00 O ATOM 389 CB ARG A 29 59.665 8.115 0.579 1.00 0.00 C ATOM 390 CG ARG A 29 60.778 8.826 1.341 1.00 0.00 C ATOM 391 CD ARG A 29 62.065 8.909 0.533 1.00 0.00 C ATOM 392 NE ARG A 29 62.760 10.179 0.736 1.00 0.00 N ATOM 393 CZ ARG A 29 62.456 11.304 0.092 1.00 0.00 C ATOM 394 NH1 ARG A 29 61.462 11.325 -0.787 1.00 0.00 N ATOM 395 NH2 ARG A 29 63.146 12.412 0.331 1.00 0.00 N ATOM 0 H ARG A 29 58.231 6.072 0.418 1.00 0.00 H new ATOM 0 HA ARG A 29 60.476 7.111 -1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.248 8.807 -0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 29 58.866 7.870 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.451 9.832 1.604 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.971 8.299 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 29 62.723 8.087 0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 29 61.837 8.786 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 29 63.524 10.205 1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 29 60.927 10.477 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 29 61.233 12.190 -1.278 1.00 0.00 H new ATOM 0 HH21 ARG A 29 63.909 12.402 1.008 1.00 0.00 H new ATOM 0 HH22 ARG A 29 62.913 13.274 -0.162 1.00 0.00 H new ATOM 409 N CYS A 30 62.065 5.447 -0.150 1.00 0.00 N ATOM 410 CA CYS A 30 63.168 4.697 0.430 1.00 0.00 C ATOM 411 C CYS A 30 64.416 5.562 0.516 1.00 0.00 C ATOM 412 O CYS A 30 64.769 6.265 -0.431 1.00 0.00 O ATOM 413 CB CYS A 30 63.457 3.422 -0.372 1.00 0.00 C ATOM 414 SG CYS A 30 62.079 2.846 -1.417 1.00 0.00 S ATOM 0 H CYS A 30 62.027 5.420 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 30 62.876 4.402 1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.326 3.598 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.725 2.626 0.323 1.00 0.00 H new ATOM 419 N HIS A 31 65.071 5.508 1.664 1.00 0.00 N ATOM 420 CA HIS A 31 66.277 6.291 1.900 1.00 0.00 C ATOM 421 C HIS A 31 67.421 5.806 1.013 1.00 0.00 C ATOM 422 O HIS A 31 67.396 4.685 0.507 1.00 0.00 O ATOM 423 CB HIS A 31 66.673 6.222 3.380 1.00 0.00 C ATOM 424 CG HIS A 31 65.499 6.097 4.307 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.271 6.676 4.052 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.363 5.436 5.480 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.431 6.376 5.029 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.070 5.625 5.908 1.00 0.00 N ATOM 0 H HIS A 31 64.787 4.927 2.453 1.00 0.00 H new ATOM 0 HA HIS A 31 66.069 7.330 1.644 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.338 5.371 3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.237 7.118 3.639 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.128 4.866 5.986 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.400 6.691 5.096 1.00 0.00 H new ATOM 0 HE2 HIS A 31 63.669 5.246 6.766 1.00 0.00 H new ATOM 437 N PRO A 32 68.438 6.656 0.803 1.00 0.00 N ATOM 438 CA PRO A 32 69.592 6.319 -0.039 1.00 0.00 C ATOM 439 C PRO A 32 70.353 5.114 0.464 1.00 0.00 C ATOM 440 O PRO A 32 70.907 5.113 1.564 1.00 0.00 O ATOM 441 CB PRO A 32 70.467 7.575 0.016 1.00 0.00 C ATOM 442 CG PRO A 32 69.550 8.667 0.455 1.00 0.00 C ATOM 443 CD PRO A 32 68.542 8.016 1.355 1.00 0.00 C ATOM 0 HA PRO A 32 69.283 6.049 -1.049 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.294 7.449 0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.904 7.794 -0.958 1.00 0.00 H new ATOM 0 HG2 PRO A 32 70.097 9.449 0.981 1.00 0.00 H new ATOM 0 HG3 PRO A 32 69.065 9.138 -0.400 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.874 8.006 2.393 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.584 8.536 1.332 1.00 0.00 H new ATOM 451 N GLY A 33 70.378 4.092 -0.372 1.00 0.00 N ATOM 452 CA GLY A 33 71.072 2.876 -0.046 1.00 0.00 C ATOM 453 C GLY A 33 70.129 1.734 0.280 1.00 0.00 C ATOM 454 O GLY A 33 70.306 1.041 1.282 1.00 0.00 O ATOM 0 H GLY A 33 69.921 4.088 -1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.707 2.589 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.729 3.054 0.806 1.00 0.00 H new ATOM 458 N PHE A 34 69.123 1.538 -0.566 1.00 0.00 N ATOM 459 CA PHE A 34 68.150 0.472 -0.357 1.00 0.00 C ATOM 460 C PHE A 34 67.667 -0.104 -1.684 1.00 0.00 C ATOM 461 O PHE A 34 67.604 0.600 -2.692 1.00 0.00 O ATOM 462 CB PHE A 34 66.965 0.995 0.456 1.00 0.00 C ATOM 463 CG PHE A 34 67.285 1.186 1.911 1.00 0.00 C ATOM 464 CD1 PHE A 34 67.816 0.147 2.658 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.063 2.406 2.528 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.119 0.321 3.996 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.364 2.586 3.864 1.00 0.00 C ATOM 468 CZ PHE A 34 67.893 1.543 4.598 1.00 0.00 C ATOM 0 H PHE A 34 68.960 2.102 -1.400 1.00 0.00 H new ATOM 0 HA PHE A 34 68.639 -0.329 0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.635 1.945 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.132 0.298 0.362 1.00 0.00 H new ATOM 0 HD1 PHE A 34 67.995 -0.810 2.190 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.650 3.225 1.958 1.00 0.00 H new ATOM 0 HE1 PHE A 34 68.531 -0.497 4.569 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.186 3.542 4.334 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.130 1.683 5.642 1.00 0.00 H new ATOM 478 N GLU A 35 67.325 -1.389 -1.673 1.00 0.00 N ATOM 479 CA GLU A 35 66.846 -2.065 -2.875 1.00 0.00 C ATOM 480 C GLU A 35 65.960 -3.255 -2.512 1.00 0.00 C ATOM 481 O GLU A 35 64.740 -3.144 -2.511 1.00 0.00 O ATOM 482 CB GLU A 35 68.024 -2.523 -3.738 1.00 0.00 C ATOM 483 CG GLU A 35 68.507 -1.467 -4.719 1.00 0.00 C ATOM 484 CD GLU A 35 69.692 -1.934 -5.540 1.00 0.00 C ATOM 485 OE1 GLU A 35 70.837 -1.806 -5.056 1.00 0.00 O ATOM 486 OE2 GLU A 35 69.477 -2.429 -6.667 1.00 0.00 O ATOM 0 H GLU A 35 67.371 -1.983 -0.845 1.00 0.00 H new ATOM 0 HA GLU A 35 66.249 -1.356 -3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 35 68.851 -2.808 -3.087 1.00 0.00 H new ATOM 0 HB3 GLU A 35 67.732 -3.415 -4.292 1.00 0.00 H new ATOM 0 HG2 GLU A 35 67.690 -1.197 -5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 35 68.782 -0.566 -4.171 1.00 0.00 H new ATOM 493 N GLY A 36 66.578 -4.395 -2.199 1.00 0.00 N ATOM 494 CA GLY A 36 65.810 -5.578 -1.832 1.00 0.00 C ATOM 495 C GLY A 36 64.666 -5.851 -2.789 1.00 0.00 C ATOM 496 O GLY A 36 64.677 -5.381 -3.927 1.00 0.00 O ATOM 0 H GLY A 36 67.590 -4.521 -2.193 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.472 -6.443 -1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.414 -5.451 -0.825 1.00 0.00 H new ATOM 500 N SER A 37 63.651 -6.575 -2.318 1.00 0.00 N ATOM 501 CA SER A 37 62.482 -6.850 -3.139 1.00 0.00 C ATOM 502 C SER A 37 61.640 -5.583 -3.214 1.00 0.00 C ATOM 503 O SER A 37 60.736 -5.453 -4.040 1.00 0.00 O ATOM 504 CB SER A 37 61.665 -8.005 -2.551 1.00 0.00 C ATOM 505 OG SER A 37 61.674 -9.128 -3.416 1.00 0.00 O ATOM 0 H SER A 37 63.618 -6.976 -1.381 1.00 0.00 H new ATOM 0 HA SER A 37 62.796 -7.147 -4.139 1.00 0.00 H new ATOM 0 HB2 SER A 37 62.073 -8.286 -1.580 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.638 -7.680 -2.383 1.00 0.00 H new ATOM 0 HG SER A 37 61.147 -9.852 -3.018 1.00 0.00 H new ATOM 511 N ALA A 38 61.980 -4.648 -2.332 1.00 0.00 N ATOM 512 CA ALA A 38 61.323 -3.363 -2.241 1.00 0.00 C ATOM 513 C ALA A 38 62.365 -2.283 -2.040 1.00 0.00 C ATOM 514 O ALA A 38 62.818 -1.649 -2.993 1.00 0.00 O ATOM 515 CB ALA A 38 60.367 -3.357 -1.076 1.00 0.00 C ATOM 0 H ALA A 38 62.732 -4.771 -1.654 1.00 0.00 H new ATOM 0 HA ALA A 38 60.769 -3.176 -3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.876 -2.386 -1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.617 -4.135 -1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.916 -3.546 -0.154 1.00 0.00 H new ATOM 521 N CYS A 39 62.772 -2.116 -0.782 1.00 0.00 N ATOM 522 CA CYS A 39 63.791 -1.154 -0.430 1.00 0.00 C ATOM 523 C CYS A 39 64.468 -1.543 0.883 1.00 0.00 C ATOM 524 O CYS A 39 64.668 -0.703 1.760 1.00 0.00 O ATOM 525 CB CYS A 39 63.217 0.260 -0.323 1.00 0.00 C ATOM 526 SG CYS A 39 62.609 0.948 -1.898 1.00 0.00 S ATOM 0 H CYS A 39 62.402 -2.644 0.009 1.00 0.00 H new ATOM 0 HA CYS A 39 64.533 -1.158 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.398 0.253 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 39 63.986 0.922 0.076 1.00 0.00 H new ATOM 531 N GLN A 40 64.792 -2.823 1.026 1.00 0.00 N ATOM 532 CA GLN A 40 65.417 -3.323 2.252 1.00 0.00 C ATOM 533 C GLN A 40 66.934 -3.453 2.125 1.00 0.00 C ATOM 534 O GLN A 40 67.660 -3.286 3.106 1.00 0.00 O ATOM 535 CB GLN A 40 64.819 -4.683 2.632 1.00 0.00 C ATOM 536 CG GLN A 40 65.251 -5.822 1.718 1.00 0.00 C ATOM 537 CD GLN A 40 64.097 -6.425 0.950 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.996 -7.644 0.813 1.00 0.00 O ATOM 539 NE2 GLN A 40 63.217 -5.572 0.445 1.00 0.00 N ATOM 0 H GLN A 40 64.634 -3.534 0.312 1.00 0.00 H new ATOM 0 HA GLN A 40 65.213 -2.591 3.033 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.106 -4.922 3.656 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.732 -4.609 2.615 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.997 -5.454 1.014 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.730 -6.599 2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 40 63.341 -4.569 0.584 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.416 -5.918 -0.082 1.00 0.00 H new ATOM 548 N ALA A 41 67.407 -3.775 0.929 1.00 0.00 N ATOM 549 CA ALA A 41 68.836 -3.954 0.702 1.00 0.00 C ATOM 550 C ALA A 41 69.493 -2.677 0.190 1.00 0.00 C ATOM 551 O ALA A 41 69.942 -1.869 1.029 1.00 0.00 O ATOM 552 CB ALA A 41 69.061 -5.104 -0.267 1.00 0.00 C ATOM 553 OXT ALA A 41 69.561 -2.500 -1.043 1.00 0.00 O ATOM 0 H ALA A 41 66.825 -3.917 0.103 1.00 0.00 H new ATOM 0 HA ALA A 41 69.305 -4.192 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 41 70.130 -5.235 -0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.645 -6.020 0.152 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.570 -4.883 -1.215 1.00 0.00 H new TER 559 ALA A 41