USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 ASN : amide:sc= -1.04 K(o=-6.6,f=-4.7) USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 40 GLN : amide:sc= -5.58! K(o=-6.6!,f=-2.5) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 50:sc= 0.0938 USER MOD Single : A 6 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.49) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0488 USER MOD Single : A 13 GLN : amide:sc= -1.35 K(o=-1.3,f=-0.042) USER MOD Single : A 27 LYS NZ :NH3+ -154:sc= -0.385 (180deg=-1.23!) USER MOD Single : A 31 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 50.270 10.547 -6.604 1.00 0.00 N ATOM 2 CA GLU A 1 49.956 11.575 -5.577 1.00 0.00 C ATOM 3 C GLU A 1 48.971 11.036 -4.544 1.00 0.00 C ATOM 4 O GLU A 1 47.804 11.428 -4.522 1.00 0.00 O ATOM 5 CB GLU A 1 49.373 12.803 -6.279 1.00 0.00 C ATOM 6 CG GLU A 1 50.381 13.926 -6.471 1.00 0.00 C ATOM 7 CD GLU A 1 49.750 15.185 -7.032 1.00 0.00 C ATOM 8 OE1 GLU A 1 48.897 15.780 -6.342 1.00 0.00 O ATOM 9 OE2 GLU A 1 50.112 15.577 -8.162 1.00 0.00 O ATOM 0 H1 GLU A 1 50.942 10.940 -7.294 1.00 0.00 H new ATOM 0 H2 GLU A 1 50.692 9.715 -6.145 1.00 0.00 H new ATOM 0 H3 GLU A 1 49.396 10.266 -7.093 1.00 0.00 H new ATOM 0 HA GLU A 1 50.869 11.846 -5.048 1.00 0.00 H new ATOM 0 HB2 GLU A 1 48.983 12.505 -7.252 1.00 0.00 H new ATOM 0 HB3 GLU A 1 48.530 13.177 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 1 50.851 14.155 -5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 1 51.171 13.590 -7.142 1.00 0.00 H new ATOM 18 N CYS A 2 49.453 10.136 -3.688 1.00 0.00 N ATOM 19 CA CYS A 2 48.623 9.533 -2.640 1.00 0.00 C ATOM 20 C CYS A 2 47.254 9.136 -3.191 1.00 0.00 C ATOM 21 O CYS A 2 47.065 9.071 -4.405 1.00 0.00 O ATOM 22 CB CYS A 2 48.456 10.489 -1.444 1.00 0.00 C ATOM 23 SG CYS A 2 49.170 12.154 -1.675 1.00 0.00 S ATOM 0 H CYS A 2 50.418 9.806 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 2 49.133 8.635 -2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 2 47.393 10.594 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.915 10.032 -0.567 1.00 0.00 H new ATOM 28 N ASP A 3 46.304 8.877 -2.291 1.00 0.00 N ATOM 29 CA ASP A 3 44.946 8.494 -2.687 1.00 0.00 C ATOM 30 C ASP A 3 44.875 7.015 -3.064 1.00 0.00 C ATOM 31 O ASP A 3 45.141 6.144 -2.236 1.00 0.00 O ATOM 32 CB ASP A 3 44.458 9.394 -3.832 1.00 0.00 C ATOM 33 CG ASP A 3 42.956 9.313 -4.034 1.00 0.00 C ATOM 34 OD1 ASP A 3 42.215 9.454 -3.039 1.00 0.00 O ATOM 35 OD2 ASP A 3 42.523 9.111 -5.188 1.00 0.00 O ATOM 0 H ASP A 3 46.449 8.925 -1.283 1.00 0.00 H new ATOM 0 HA ASP A 3 44.282 8.636 -1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 3 44.738 10.426 -3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 3 44.962 9.107 -4.755 1.00 0.00 H new ATOM 40 N THR A 4 44.512 6.735 -4.305 1.00 0.00 N ATOM 41 CA THR A 4 44.408 5.366 -4.785 1.00 0.00 C ATOM 42 C THR A 4 45.774 4.865 -5.233 1.00 0.00 C ATOM 43 O THR A 4 46.164 5.023 -6.390 1.00 0.00 O ATOM 44 CB THR A 4 43.411 5.279 -5.942 1.00 0.00 C ATOM 45 OG1 THR A 4 43.582 6.366 -6.834 1.00 0.00 O ATOM 46 CG2 THR A 4 41.968 5.281 -5.488 1.00 0.00 C ATOM 0 H THR A 4 44.283 7.443 -5.003 1.00 0.00 H new ATOM 0 HA THR A 4 44.049 4.738 -3.970 1.00 0.00 H new ATOM 0 HB THR A 4 43.620 4.329 -6.433 1.00 0.00 H new ATOM 0 HG1 THR A 4 44.528 6.445 -7.075 1.00 0.00 H new ATOM 0 HG21 THR A 4 41.313 5.217 -6.357 1.00 0.00 H new ATOM 0 HG22 THR A 4 41.790 4.426 -4.836 1.00 0.00 H new ATOM 0 HG23 THR A 4 41.759 6.202 -4.943 1.00 0.00 H new ATOM 54 N ILE A 5 46.491 4.262 -4.296 1.00 0.00 N ATOM 55 CA ILE A 5 47.796 3.729 -4.531 1.00 0.00 C ATOM 56 C ILE A 5 48.008 2.650 -3.500 1.00 0.00 C ATOM 57 O ILE A 5 47.133 2.409 -2.667 1.00 0.00 O ATOM 58 CB ILE A 5 48.894 4.813 -4.404 1.00 0.00 C ATOM 59 CG1 ILE A 5 49.214 5.116 -2.935 1.00 0.00 C ATOM 60 CG2 ILE A 5 48.467 6.083 -5.125 1.00 0.00 C ATOM 61 CD1 ILE A 5 47.997 5.224 -2.042 1.00 0.00 C ATOM 0 H ILE A 5 46.163 4.135 -3.339 1.00 0.00 H new ATOM 0 HA ILE A 5 47.865 3.339 -5.546 1.00 0.00 H new ATOM 0 HB ILE A 5 49.801 4.428 -4.870 1.00 0.00 H new ATOM 0 HG12 ILE A 5 49.866 4.332 -2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 5 49.773 6.050 -2.882 1.00 0.00 H new ATOM 0 HG21 ILE A 5 49.248 6.837 -5.028 1.00 0.00 H new ATOM 0 HG22 ILE A 5 48.303 5.865 -6.180 1.00 0.00 H new ATOM 0 HG23 ILE A 5 47.544 6.459 -4.684 1.00 0.00 H new ATOM 0 HD11 ILE A 5 48.313 5.440 -1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 5 47.353 6.027 -2.400 1.00 0.00 H new ATOM 0 HD13 ILE A 5 47.447 4.283 -2.061 1.00 0.00 H new ATOM 73 N ASN A 6 49.130 1.997 -3.542 1.00 0.00 N ATOM 74 CA ASN A 6 49.370 0.954 -2.581 1.00 0.00 C ATOM 75 C ASN A 6 50.858 0.682 -2.387 1.00 0.00 C ATOM 76 O ASN A 6 51.621 0.600 -3.349 1.00 0.00 O ATOM 77 CB ASN A 6 48.584 -0.274 -3.014 1.00 0.00 C ATOM 78 CG ASN A 6 49.367 -1.184 -3.936 1.00 0.00 C ATOM 79 OD1 ASN A 6 49.420 -2.399 -3.739 1.00 0.00 O ATOM 80 ND2 ASN A 6 49.983 -0.593 -4.952 1.00 0.00 N ATOM 0 H ASN A 6 49.881 2.159 -4.213 1.00 0.00 H new ATOM 0 HA ASN A 6 49.022 1.265 -1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 6 48.282 -0.835 -2.130 1.00 0.00 H new ATOM 0 HB3 ASN A 6 47.671 0.045 -3.517 1.00 0.00 H new ATOM 0 HD21 ASN A 6 50.529 -1.149 -5.610 1.00 0.00 H new ATOM 0 HD22 ASN A 6 49.910 0.417 -5.075 1.00 0.00 H new ATOM 87 N CYS A 7 51.259 0.559 -1.127 1.00 0.00 N ATOM 88 CA CYS A 7 52.653 0.310 -0.781 1.00 0.00 C ATOM 89 C CYS A 7 53.150 -1.002 -1.375 1.00 0.00 C ATOM 90 O CYS A 7 52.436 -2.004 -1.385 1.00 0.00 O ATOM 91 CB CYS A 7 52.825 0.275 0.739 1.00 0.00 C ATOM 92 SG CYS A 7 51.960 1.612 1.626 1.00 0.00 S ATOM 0 H CYS A 7 50.634 0.628 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 7 53.244 1.125 -1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.464 -0.684 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.888 0.329 0.973 1.00 0.00 H new ATOM 97 N GLU A 8 54.390 -0.990 -1.851 1.00 0.00 N ATOM 98 CA GLU A 8 55.000 -2.182 -2.426 1.00 0.00 C ATOM 99 C GLU A 8 55.565 -3.055 -1.316 1.00 0.00 C ATOM 100 O GLU A 8 56.336 -2.583 -0.482 1.00 0.00 O ATOM 101 CB GLU A 8 56.115 -1.800 -3.400 1.00 0.00 C ATOM 102 CG GLU A 8 55.761 -0.632 -4.307 1.00 0.00 C ATOM 103 CD GLU A 8 56.275 -0.818 -5.722 1.00 0.00 C ATOM 104 OE1 GLU A 8 57.501 -0.708 -5.928 1.00 0.00 O ATOM 105 OE2 GLU A 8 55.449 -1.073 -6.625 1.00 0.00 O ATOM 0 H GLU A 8 54.993 -0.167 -1.850 1.00 0.00 H new ATOM 0 HA GLU A 8 54.236 -2.735 -2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 8 57.011 -1.549 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.360 -2.665 -4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 8 54.678 -0.510 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.176 0.286 -3.891 1.00 0.00 H new ATOM 112 N ARG A 9 55.183 -4.325 -1.301 1.00 0.00 N ATOM 113 CA ARG A 9 55.670 -5.234 -0.273 1.00 0.00 C ATOM 114 C ARG A 9 56.725 -6.179 -0.807 1.00 0.00 C ATOM 115 O ARG A 9 56.553 -6.816 -1.845 1.00 0.00 O ATOM 116 CB ARG A 9 54.540 -6.051 0.344 1.00 0.00 C ATOM 117 CG ARG A 9 53.398 -5.212 0.890 1.00 0.00 C ATOM 118 CD ARG A 9 52.059 -5.621 0.292 1.00 0.00 C ATOM 119 NE ARG A 9 52.096 -5.664 -1.168 1.00 0.00 N ATOM 120 CZ ARG A 9 51.009 -5.673 -1.937 1.00 0.00 C ATOM 121 NH1 ARG A 9 49.801 -5.633 -1.390 1.00 0.00 N ATOM 122 NH2 ARG A 9 51.131 -5.719 -3.256 1.00 0.00 N ATOM 0 H ARG A 9 54.547 -4.745 -1.979 1.00 0.00 H new ATOM 0 HA ARG A 9 56.115 -4.604 0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.147 -6.735 -0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 9 54.946 -6.662 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.358 -5.314 1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.585 -4.160 0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.776 -6.601 0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 9 51.290 -4.919 0.614 1.00 0.00 H new ATOM 0 HE ARG A 9 53.008 -5.689 -1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.702 -5.595 -0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.972 -5.640 -1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.057 -5.748 -3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.298 -5.726 -3.845 1.00 0.00 H new ATOM 136 N TYR A 10 57.807 -6.274 -0.060 1.00 0.00 N ATOM 137 CA TYR A 10 58.908 -7.155 -0.405 1.00 0.00 C ATOM 138 C TYR A 10 58.659 -8.541 0.196 1.00 0.00 C ATOM 139 O TYR A 10 57.509 -8.958 0.330 1.00 0.00 O ATOM 140 CB TYR A 10 60.225 -6.541 0.078 1.00 0.00 C ATOM 141 CG TYR A 10 60.509 -6.733 1.533 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.620 -6.295 2.494 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.702 -7.306 1.944 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.909 -6.419 3.829 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.995 -7.441 3.283 1.00 0.00 C ATOM 146 CZ TYR A 10 61.097 -6.993 4.224 1.00 0.00 C ATOM 147 OH TYR A 10 61.387 -7.117 5.564 1.00 0.00 O ATOM 0 H TYR A 10 57.949 -5.745 0.801 1.00 0.00 H new ATOM 0 HA TYR A 10 58.978 -7.272 -1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.044 -6.973 -0.498 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.212 -5.473 -0.138 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.684 -5.849 2.191 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.411 -7.651 1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.206 -6.067 4.569 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.924 -7.896 3.592 1.00 0.00 H new ATOM 0 HH TYR A 10 62.263 -7.544 5.671 1.00 0.00 H new ATOM 157 N ASN A 11 59.718 -9.260 0.543 1.00 0.00 N ATOM 158 CA ASN A 11 59.565 -10.594 1.110 1.00 0.00 C ATOM 159 C ASN A 11 59.489 -10.570 2.639 1.00 0.00 C ATOM 160 O ASN A 11 60.459 -10.913 3.317 1.00 0.00 O ATOM 161 CB ASN A 11 60.723 -11.489 0.664 1.00 0.00 C ATOM 162 CG ASN A 11 62.075 -10.844 0.895 1.00 0.00 C ATOM 163 OD1 ASN A 11 62.556 -10.071 0.068 1.00 0.00 O ATOM 164 ND2 ASN A 11 62.697 -11.161 2.025 1.00 0.00 N ATOM 0 H ASN A 11 60.684 -8.947 0.443 1.00 0.00 H new ATOM 0 HA ASN A 11 58.622 -10.996 0.740 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.677 -12.434 1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 11 60.611 -11.722 -0.395 1.00 0.00 H new ATOM 0 HD21 ASN A 11 63.611 -10.759 2.235 1.00 0.00 H new ATOM 0 HD22 ASN A 11 62.261 -11.807 2.683 1.00 0.00 H new ATOM 171 N GLY A 12 58.328 -10.196 3.185 1.00 0.00 N ATOM 172 CA GLY A 12 58.175 -10.186 4.634 1.00 0.00 C ATOM 173 C GLY A 12 57.428 -8.981 5.191 1.00 0.00 C ATOM 174 O GLY A 12 56.797 -9.082 6.243 1.00 0.00 O ATOM 0 H GLY A 12 57.504 -9.905 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 12 57.650 -11.092 4.936 1.00 0.00 H new ATOM 0 HA3 GLY A 12 59.164 -10.224 5.090 1.00 0.00 H new ATOM 178 N GLN A 13 57.503 -7.839 4.513 1.00 0.00 N ATOM 179 CA GLN A 13 56.834 -6.629 4.985 1.00 0.00 C ATOM 180 C GLN A 13 56.483 -5.727 3.813 1.00 0.00 C ATOM 181 O GLN A 13 56.487 -6.158 2.660 1.00 0.00 O ATOM 182 CB GLN A 13 57.736 -5.841 5.951 1.00 0.00 C ATOM 183 CG GLN A 13 58.607 -6.697 6.863 1.00 0.00 C ATOM 184 CD GLN A 13 57.968 -6.955 8.215 1.00 0.00 C ATOM 185 OE1 GLN A 13 58.644 -6.940 9.244 1.00 0.00 O ATOM 186 NE2 GLN A 13 56.662 -7.190 8.222 1.00 0.00 N ATOM 0 H GLN A 13 58.017 -7.725 3.639 1.00 0.00 H new ATOM 0 HA GLN A 13 55.927 -6.938 5.505 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.382 -5.185 5.367 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.108 -5.201 6.570 1.00 0.00 H new ATOM 0 HG2 GLN A 13 58.810 -7.650 6.374 1.00 0.00 H new ATOM 0 HG3 GLN A 13 59.568 -6.203 7.009 1.00 0.00 H new ATOM 0 HE21 GLN A 13 56.140 -7.193 7.346 1.00 0.00 H new ATOM 0 HE22 GLN A 13 56.180 -7.367 9.104 1.00 0.00 H new ATOM 195 N VAL A 14 56.206 -4.466 4.116 1.00 0.00 N ATOM 196 CA VAL A 14 55.881 -3.493 3.091 1.00 0.00 C ATOM 197 C VAL A 14 57.049 -2.541 2.878 1.00 0.00 C ATOM 198 O VAL A 14 57.328 -1.691 3.725 1.00 0.00 O ATOM 199 CB VAL A 14 54.620 -2.678 3.453 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.410 -3.589 3.590 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.840 -1.881 4.733 1.00 0.00 C ATOM 0 H VAL A 14 56.201 -4.096 5.066 1.00 0.00 H new ATOM 0 HA VAL A 14 55.680 -4.046 2.173 1.00 0.00 H new ATOM 0 HB VAL A 14 54.428 -1.975 2.643 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.533 -2.994 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.235 -4.106 2.647 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.593 -4.321 4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.939 -1.315 4.968 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.064 -2.564 5.553 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.675 -1.194 4.595 1.00 0.00 H new ATOM 211 N CYS A 15 57.727 -2.689 1.741 1.00 0.00 N ATOM 212 CA CYS A 15 58.866 -1.838 1.399 1.00 0.00 C ATOM 213 C CYS A 15 60.161 -2.343 2.020 1.00 0.00 C ATOM 214 O CYS A 15 60.941 -1.557 2.561 1.00 0.00 O ATOM 215 CB CYS A 15 58.632 -0.414 1.882 1.00 0.00 C ATOM 216 SG CYS A 15 59.203 0.878 0.728 1.00 0.00 S ATOM 0 H CYS A 15 57.506 -3.394 1.038 1.00 0.00 H new ATOM 0 HA CYS A 15 58.959 -1.863 0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.566 -0.276 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 59.139 -0.280 2.838 1.00 0.00 H new ATOM 221 N GLY A 16 60.394 -3.642 1.962 1.00 0.00 N ATOM 222 CA GLY A 16 61.605 -4.172 2.555 1.00 0.00 C ATOM 223 C GLY A 16 61.665 -3.873 4.041 1.00 0.00 C ATOM 224 O GLY A 16 62.742 -3.726 4.618 1.00 0.00 O ATOM 0 H GLY A 16 59.781 -4.330 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.649 -5.249 2.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.475 -3.741 2.059 1.00 0.00 H new ATOM 228 N GLY A 17 60.481 -3.790 4.654 1.00 0.00 N ATOM 229 CA GLY A 17 60.374 -3.512 6.075 1.00 0.00 C ATOM 230 C GLY A 17 60.625 -2.050 6.406 1.00 0.00 C ATOM 231 O GLY A 17 61.572 -1.452 5.897 1.00 0.00 O ATOM 0 H GLY A 17 59.586 -3.913 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 17 59.380 -3.794 6.423 1.00 0.00 H new ATOM 0 HA3 GLY A 17 61.089 -4.131 6.617 1.00 0.00 H new ATOM 235 N PRO A 18 59.781 -1.441 7.262 1.00 0.00 N ATOM 236 CA PRO A 18 59.926 -0.032 7.649 1.00 0.00 C ATOM 237 C PRO A 18 61.329 0.300 8.145 1.00 0.00 C ATOM 238 O PRO A 18 61.828 1.405 7.932 1.00 0.00 O ATOM 239 CB PRO A 18 58.911 0.133 8.782 1.00 0.00 C ATOM 240 CG PRO A 18 57.883 -0.911 8.522 1.00 0.00 C ATOM 241 CD PRO A 18 58.619 -2.074 7.916 1.00 0.00 C ATOM 0 HA PRO A 18 59.759 0.636 6.804 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.379 -0.006 9.757 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.472 1.131 8.779 1.00 0.00 H new ATOM 0 HG2 PRO A 18 57.382 -1.204 9.445 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.113 -0.541 7.845 1.00 0.00 H new ATOM 0 HD2 PRO A 18 58.928 -2.793 8.675 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.999 -2.613 7.199 1.00 0.00 H new ATOM 249 N GLY A 19 61.960 -0.663 8.809 1.00 0.00 N ATOM 250 CA GLY A 19 63.300 -0.453 9.328 1.00 0.00 C ATOM 251 C GLY A 19 64.270 0.043 8.272 1.00 0.00 C ATOM 252 O GLY A 19 65.293 0.647 8.597 1.00 0.00 O ATOM 0 H GLY A 19 61.568 -1.585 8.997 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.259 0.268 10.144 1.00 0.00 H new ATOM 0 HA3 GLY A 19 63.673 -1.388 9.747 1.00 0.00 H new ATOM 256 N ARG A 20 63.954 -0.215 7.006 1.00 0.00 N ATOM 257 CA ARG A 20 64.812 0.209 5.907 1.00 0.00 C ATOM 258 C ARG A 20 64.164 1.329 5.098 1.00 0.00 C ATOM 259 O ARG A 20 64.847 2.242 4.632 1.00 0.00 O ATOM 260 CB ARG A 20 65.129 -0.979 4.999 1.00 0.00 C ATOM 261 CG ARG A 20 66.045 -2.003 5.646 1.00 0.00 C ATOM 262 CD ARG A 20 66.378 -3.135 4.692 1.00 0.00 C ATOM 263 NE ARG A 20 65.485 -4.279 4.868 1.00 0.00 N ATOM 264 CZ ARG A 20 65.615 -5.179 5.840 1.00 0.00 C ATOM 265 NH1 ARG A 20 66.606 -5.081 6.717 1.00 0.00 N ATOM 266 NH2 ARG A 20 64.751 -6.181 5.934 1.00 0.00 N ATOM 0 H ARG A 20 63.113 -0.714 6.718 1.00 0.00 H new ATOM 0 HA ARG A 20 65.739 0.593 6.333 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.197 -1.466 4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.594 -0.613 4.083 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.965 -1.516 5.969 1.00 0.00 H new ATOM 0 HG3 ARG A 20 65.567 -2.407 6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 20 66.309 -2.776 3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 20 67.409 -3.452 4.851 1.00 0.00 H new ATOM 0 HE ARG A 20 64.717 -4.394 4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 20 67.273 -4.313 6.649 1.00 0.00 H new ATOM 0 HH12 ARG A 20 66.700 -5.774 7.460 1.00 0.00 H new ATOM 0 HH21 ARG A 20 63.988 -6.261 5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 20 64.850 -6.871 6.678 1.00 0.00 H new ATOM 280 N GLY A 21 62.846 1.259 4.933 1.00 0.00 N ATOM 281 CA GLY A 21 62.146 2.282 4.178 1.00 0.00 C ATOM 282 C GLY A 21 60.638 2.160 4.266 1.00 0.00 C ATOM 283 O GLY A 21 60.090 1.059 4.237 1.00 0.00 O ATOM 0 H GLY A 21 62.254 0.517 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 21 62.447 3.264 4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 21 62.449 2.224 3.132 1.00 0.00 H new ATOM 287 N LEU A 22 59.972 3.302 4.380 1.00 0.00 N ATOM 288 CA LEU A 22 58.523 3.354 4.480 1.00 0.00 C ATOM 289 C LEU A 22 57.858 3.502 3.117 1.00 0.00 C ATOM 290 O LEU A 22 58.525 3.599 2.090 1.00 0.00 O ATOM 291 CB LEU A 22 58.132 4.529 5.340 1.00 0.00 C ATOM 292 CG LEU A 22 58.214 4.271 6.831 1.00 0.00 C ATOM 293 CD1 LEU A 22 57.695 2.885 7.192 1.00 0.00 C ATOM 294 CD2 LEU A 22 59.635 4.466 7.336 1.00 0.00 C ATOM 0 H LEU A 22 60.423 4.217 4.406 1.00 0.00 H new ATOM 0 HA LEU A 22 58.186 2.415 4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 22 58.776 5.373 5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 22 57.112 4.823 5.090 1.00 0.00 H new ATOM 0 HG LEU A 22 57.571 4.999 7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 22 57.770 2.738 8.269 1.00 0.00 H new ATOM 0 HD12 LEU A 22 56.653 2.795 6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 22 58.290 2.129 6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 22 59.669 4.275 8.409 1.00 0.00 H new ATOM 0 HD22 LEU A 22 60.302 3.773 6.823 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.954 5.490 7.139 1.00 0.00 H new ATOM 306 N CYS A 23 56.532 3.566 3.138 1.00 0.00 N ATOM 307 CA CYS A 23 55.739 3.760 1.933 1.00 0.00 C ATOM 308 C CYS A 23 54.918 5.027 2.114 1.00 0.00 C ATOM 309 O CYS A 23 54.490 5.314 3.233 1.00 0.00 O ATOM 310 CB CYS A 23 54.834 2.553 1.671 1.00 0.00 C ATOM 311 SG CYS A 23 53.408 2.416 2.798 1.00 0.00 S ATOM 0 H CYS A 23 55.978 3.485 3.991 1.00 0.00 H new ATOM 0 HA CYS A 23 56.393 3.859 1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 23 54.467 2.606 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 23 55.431 1.644 1.749 1.00 0.00 H new ATOM 316 N PHE A 24 54.718 5.819 1.060 1.00 0.00 N ATOM 317 CA PHE A 24 53.971 7.057 1.250 1.00 0.00 C ATOM 318 C PHE A 24 53.080 7.436 0.089 1.00 0.00 C ATOM 319 O PHE A 24 53.020 6.771 -0.945 1.00 0.00 O ATOM 320 CB PHE A 24 54.935 8.211 1.527 1.00 0.00 C ATOM 321 CG PHE A 24 55.190 8.425 2.984 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.144 8.675 3.854 1.00 0.00 C ATOM 323 CD2 PHE A 24 56.476 8.352 3.483 1.00 0.00 C ATOM 324 CE1 PHE A 24 54.381 8.852 5.206 1.00 0.00 C ATOM 325 CE2 PHE A 24 56.722 8.524 4.831 1.00 0.00 C ATOM 326 CZ PHE A 24 55.672 8.775 5.694 1.00 0.00 C ATOM 0 H PHE A 24 55.045 5.637 0.111 1.00 0.00 H new ATOM 0 HA PHE A 24 53.315 6.871 2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 24 55.882 8.015 1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 24 54.529 9.127 1.097 1.00 0.00 H new ATOM 0 HD1 PHE A 24 53.134 8.733 3.475 1.00 0.00 H new ATOM 0 HD2 PHE A 24 57.299 8.158 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 24 53.559 9.050 5.878 1.00 0.00 H new ATOM 0 HE2 PHE A 24 57.732 8.463 5.210 1.00 0.00 H new ATOM 0 HZ PHE A 24 55.860 8.911 6.749 1.00 0.00 H new ATOM 336 N CYS A 25 52.407 8.557 0.305 1.00 0.00 N ATOM 337 CA CYS A 25 51.503 9.163 -0.650 1.00 0.00 C ATOM 338 C CYS A 25 52.032 9.015 -2.077 1.00 0.00 C ATOM 339 O CYS A 25 52.937 9.739 -2.494 1.00 0.00 O ATOM 340 CB CYS A 25 51.358 10.635 -0.247 1.00 0.00 C ATOM 341 SG CYS A 25 51.169 11.822 -1.621 1.00 0.00 S ATOM 0 H CYS A 25 52.480 9.082 1.176 1.00 0.00 H new ATOM 0 HA CYS A 25 50.531 8.669 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 50.493 10.728 0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.234 10.920 0.336 1.00 0.00 H new ATOM 346 N GLY A 26 51.462 8.073 -2.820 1.00 0.00 N ATOM 347 CA GLY A 26 51.887 7.855 -4.186 1.00 0.00 C ATOM 348 C GLY A 26 52.950 6.780 -4.320 1.00 0.00 C ATOM 349 O GLY A 26 52.877 5.947 -5.224 1.00 0.00 O ATOM 0 H GLY A 26 50.714 7.458 -2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.022 7.578 -4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 26 52.272 8.790 -4.593 1.00 0.00 H new ATOM 353 N LYS A 27 53.955 6.800 -3.443 1.00 0.00 N ATOM 354 CA LYS A 27 55.032 5.814 -3.519 1.00 0.00 C ATOM 355 C LYS A 27 55.721 5.584 -2.189 1.00 0.00 C ATOM 356 O LYS A 27 55.380 6.192 -1.183 1.00 0.00 O ATOM 357 CB LYS A 27 56.086 6.272 -4.509 1.00 0.00 C ATOM 358 CG LYS A 27 55.631 6.243 -5.961 1.00 0.00 C ATOM 359 CD LYS A 27 56.687 6.828 -6.887 1.00 0.00 C ATOM 360 CE LYS A 27 56.631 8.347 -6.905 1.00 0.00 C ATOM 361 NZ LYS A 27 55.243 8.852 -7.089 1.00 0.00 N ATOM 0 H LYS A 27 54.045 7.476 -2.684 1.00 0.00 H new ATOM 0 HA LYS A 27 54.565 4.881 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 27 56.390 7.287 -4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 27 56.967 5.639 -4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 27 55.416 5.216 -6.256 1.00 0.00 H new ATOM 0 HG3 LYS A 27 54.703 6.805 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 27 57.676 6.503 -6.564 1.00 0.00 H new ATOM 0 HD3 LYS A 27 56.539 6.445 -7.897 1.00 0.00 H new ATOM 0 HE2 LYS A 27 57.037 8.736 -5.971 1.00 0.00 H new ATOM 0 HE3 LYS A 27 57.263 8.724 -7.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 55.272 9.796 -7.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 54.716 8.201 -7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 54.770 8.912 -6.165 1.00 0.00 H new ATOM 375 N CYS A 28 56.720 4.702 -2.219 1.00 0.00 N ATOM 376 CA CYS A 28 57.500 4.368 -1.036 1.00 0.00 C ATOM 377 C CYS A 28 58.627 5.375 -0.827 1.00 0.00 C ATOM 378 O CYS A 28 59.013 6.092 -1.751 1.00 0.00 O ATOM 379 CB CYS A 28 58.080 2.953 -1.174 1.00 0.00 C ATOM 380 SG CYS A 28 57.496 1.765 0.081 1.00 0.00 S ATOM 0 H CYS A 28 57.007 4.203 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 28 56.842 4.404 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.831 2.568 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 28 59.167 3.014 -1.120 1.00 0.00 H new ATOM 385 N ARG A 29 59.147 5.423 0.394 1.00 0.00 N ATOM 386 CA ARG A 29 60.228 6.342 0.731 1.00 0.00 C ATOM 387 C ARG A 29 61.247 5.671 1.649 1.00 0.00 C ATOM 388 O ARG A 29 61.073 5.643 2.868 1.00 0.00 O ATOM 389 CB ARG A 29 59.660 7.593 1.406 1.00 0.00 C ATOM 390 CG ARG A 29 60.331 8.882 0.959 1.00 0.00 C ATOM 391 CD ARG A 29 59.326 9.865 0.382 1.00 0.00 C ATOM 392 NE ARG A 29 59.276 9.800 -1.077 1.00 0.00 N ATOM 393 CZ ARG A 29 58.787 10.767 -1.848 1.00 0.00 C ATOM 394 NH1 ARG A 29 58.307 11.880 -1.308 1.00 0.00 N ATOM 395 NH2 ARG A 29 58.781 10.622 -3.167 1.00 0.00 N ATOM 0 H ARG A 29 58.837 4.836 1.168 1.00 0.00 H new ATOM 0 HA ARG A 29 60.734 6.629 -0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 29 58.592 7.657 1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 29 59.766 7.493 2.486 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.843 9.339 1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 29 61.091 8.657 0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 29 58.337 9.654 0.789 1.00 0.00 H new ATOM 0 HD3 ARG A 29 59.589 10.877 0.692 1.00 0.00 H new ATOM 0 HE ARG A 29 59.638 8.962 -1.532 1.00 0.00 H new ATOM 0 HH11 ARG A 29 58.311 11.998 -0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 29 57.934 12.617 -1.906 1.00 0.00 H new ATOM 0 HH21 ARG A 29 59.151 9.770 -3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 29 58.406 11.363 -3.760 1.00 0.00 H new ATOM 409 N CYS A 30 62.315 5.137 1.060 1.00 0.00 N ATOM 410 CA CYS A 30 63.359 4.474 1.837 1.00 0.00 C ATOM 411 C CYS A 30 64.557 5.391 2.040 1.00 0.00 C ATOM 412 O CYS A 30 64.728 6.378 1.323 1.00 0.00 O ATOM 413 CB CYS A 30 63.814 3.177 1.159 1.00 0.00 C ATOM 414 SG CYS A 30 64.029 3.292 -0.643 1.00 0.00 S ATOM 0 H CYS A 30 62.480 5.150 0.053 1.00 0.00 H new ATOM 0 HA CYS A 30 62.932 4.231 2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.758 2.863 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.085 2.396 1.374 1.00 0.00 H new ATOM 419 N HIS A 31 65.389 5.052 3.018 1.00 0.00 N ATOM 420 CA HIS A 31 66.579 5.838 3.316 1.00 0.00 C ATOM 421 C HIS A 31 67.549 5.805 2.140 1.00 0.00 C ATOM 422 O HIS A 31 67.501 4.896 1.312 1.00 0.00 O ATOM 423 CB HIS A 31 67.268 5.310 4.578 1.00 0.00 C ATOM 424 CG HIS A 31 66.313 4.911 5.661 1.00 0.00 C ATOM 425 ND1 HIS A 31 65.087 5.517 5.843 1.00 0.00 N ATOM 426 CD2 HIS A 31 66.405 3.959 6.621 1.00 0.00 C ATOM 427 CE1 HIS A 31 64.468 4.957 6.868 1.00 0.00 C ATOM 428 NE2 HIS A 31 65.248 4.009 7.356 1.00 0.00 N ATOM 0 H HIS A 31 65.261 4.237 3.618 1.00 0.00 H new ATOM 0 HA HIS A 31 66.272 6.870 3.489 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.883 4.450 4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.940 6.077 4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 31 67.235 3.286 6.778 1.00 0.00 H new ATOM 0 HE1 HIS A 31 63.492 5.228 7.242 1.00 0.00 H new ATOM 0 HE2 HIS A 31 65.026 3.410 8.151 1.00 0.00 H new ATOM 437 N PRO A 32 68.443 6.802 2.046 1.00 0.00 N ATOM 438 CA PRO A 32 69.422 6.882 0.960 1.00 0.00 C ATOM 439 C PRO A 32 70.372 5.705 0.950 1.00 0.00 C ATOM 440 O PRO A 32 71.209 5.545 1.837 1.00 0.00 O ATOM 441 CB PRO A 32 70.180 8.183 1.233 1.00 0.00 C ATOM 442 CG PRO A 32 69.314 8.952 2.175 1.00 0.00 C ATOM 443 CD PRO A 32 68.572 7.928 2.984 1.00 0.00 C ATOM 0 HA PRO A 32 68.936 6.863 -0.016 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.158 7.984 1.671 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.351 8.740 0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.913 9.597 2.817 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.622 9.596 1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 32 69.122 7.646 3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.599 8.297 3.309 1.00 0.00 H new ATOM 451 N GLY A 33 70.233 4.893 -0.081 1.00 0.00 N ATOM 452 CA GLY A 33 71.076 3.738 -0.238 1.00 0.00 C ATOM 453 C GLY A 33 70.332 2.431 -0.035 1.00 0.00 C ATOM 454 O GLY A 33 70.906 1.456 0.450 1.00 0.00 O ATOM 0 H GLY A 33 69.541 5.018 -0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.516 3.749 -1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.899 3.796 0.474 1.00 0.00 H new ATOM 458 N PHE A 34 69.056 2.407 -0.408 1.00 0.00 N ATOM 459 CA PHE A 34 68.245 1.203 -0.261 1.00 0.00 C ATOM 460 C PHE A 34 67.607 0.805 -1.588 1.00 0.00 C ATOM 461 O PHE A 34 67.325 1.652 -2.435 1.00 0.00 O ATOM 462 CB PHE A 34 67.160 1.411 0.794 1.00 0.00 C ATOM 463 CG PHE A 34 67.621 1.120 2.194 1.00 0.00 C ATOM 464 CD1 PHE A 34 67.889 -0.180 2.592 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.786 2.145 3.112 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.314 -0.453 3.879 1.00 0.00 C ATOM 467 CE2 PHE A 34 68.210 1.878 4.401 1.00 0.00 C ATOM 468 CZ PHE A 34 68.473 0.578 4.784 1.00 0.00 C ATOM 0 H PHE A 34 68.563 3.203 -0.812 1.00 0.00 H new ATOM 0 HA PHE A 34 68.904 0.397 0.061 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.808 2.441 0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.309 0.771 0.560 1.00 0.00 H new ATOM 0 HD1 PHE A 34 67.764 -0.990 1.888 1.00 0.00 H new ATOM 0 HD2 PHE A 34 67.581 3.164 2.817 1.00 0.00 H new ATOM 0 HE1 PHE A 34 68.521 -1.470 4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 34 68.335 2.686 5.107 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.803 0.367 5.791 1.00 0.00 H new ATOM 478 N GLU A 35 67.383 -0.492 -1.754 1.00 0.00 N ATOM 479 CA GLU A 35 66.777 -1.024 -2.968 1.00 0.00 C ATOM 480 C GLU A 35 66.094 -2.363 -2.678 1.00 0.00 C ATOM 481 O GLU A 35 65.671 -2.607 -1.555 1.00 0.00 O ATOM 482 CB GLU A 35 67.838 -1.180 -4.061 1.00 0.00 C ATOM 483 CG GLU A 35 68.601 0.101 -4.359 1.00 0.00 C ATOM 484 CD GLU A 35 69.425 0.009 -5.629 1.00 0.00 C ATOM 485 OE1 GLU A 35 70.118 -1.013 -5.814 1.00 0.00 O ATOM 486 OE2 GLU A 35 69.376 0.959 -6.440 1.00 0.00 O ATOM 0 H GLU A 35 67.614 -1.200 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 35 66.019 -0.325 -3.321 1.00 0.00 H new ATOM 0 HB2 GLU A 35 68.546 -1.953 -3.760 1.00 0.00 H new ATOM 0 HB3 GLU A 35 67.357 -1.527 -4.975 1.00 0.00 H new ATOM 0 HG2 GLU A 35 67.895 0.927 -4.447 1.00 0.00 H new ATOM 0 HG3 GLU A 35 69.258 0.331 -3.520 1.00 0.00 H new ATOM 493 N GLY A 36 65.981 -3.232 -3.684 1.00 0.00 N ATOM 494 CA GLY A 36 65.335 -4.520 -3.473 1.00 0.00 C ATOM 495 C GLY A 36 64.010 -4.611 -4.195 1.00 0.00 C ATOM 496 O GLY A 36 63.731 -3.807 -5.085 1.00 0.00 O ATOM 0 H GLY A 36 66.321 -3.070 -4.632 1.00 0.00 H new ATOM 0 HA2 GLY A 36 65.993 -5.317 -3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.178 -4.677 -2.406 1.00 0.00 H new ATOM 500 N SER A 37 63.160 -5.553 -3.784 1.00 0.00 N ATOM 501 CA SER A 37 61.840 -5.670 -4.385 1.00 0.00 C ATOM 502 C SER A 37 61.088 -4.378 -4.104 1.00 0.00 C ATOM 503 O SER A 37 60.145 -4.008 -4.802 1.00 0.00 O ATOM 504 CB SER A 37 61.081 -6.870 -3.814 1.00 0.00 C ATOM 505 OG SER A 37 61.836 -8.062 -3.945 1.00 0.00 O ATOM 0 H SER A 37 63.361 -6.233 -3.050 1.00 0.00 H new ATOM 0 HA SER A 37 61.932 -5.831 -5.459 1.00 0.00 H new ATOM 0 HB2 SER A 37 60.854 -6.694 -2.763 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.128 -6.981 -4.331 1.00 0.00 H new ATOM 0 HG SER A 37 61.329 -8.813 -3.571 1.00 0.00 H new ATOM 511 N ALA A 38 61.564 -3.693 -3.069 1.00 0.00 N ATOM 512 CA ALA A 38 61.024 -2.425 -2.639 1.00 0.00 C ATOM 513 C ALA A 38 62.164 -1.518 -2.224 1.00 0.00 C ATOM 514 O ALA A 38 62.624 -0.676 -2.995 1.00 0.00 O ATOM 515 CB ALA A 38 60.099 -2.624 -1.467 1.00 0.00 C ATOM 0 H ALA A 38 62.348 -4.016 -2.502 1.00 0.00 H new ATOM 0 HA ALA A 38 60.466 -1.977 -3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.698 -1.660 -1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.279 -3.280 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.649 -3.075 -0.642 1.00 0.00 H new ATOM 521 N CYS A 39 62.628 -1.722 -0.995 1.00 0.00 N ATOM 522 CA CYS A 39 63.727 -0.954 -0.463 1.00 0.00 C ATOM 523 C CYS A 39 64.427 -1.706 0.673 1.00 0.00 C ATOM 524 O CYS A 39 64.813 -1.113 1.680 1.00 0.00 O ATOM 525 CB CYS A 39 63.254 0.418 0.011 1.00 0.00 C ATOM 526 SG CYS A 39 63.068 1.642 -1.332 1.00 0.00 S ATOM 0 H CYS A 39 62.251 -2.419 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 39 64.449 -0.807 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.298 0.305 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 39 63.963 0.803 0.744 1.00 0.00 H new ATOM 531 N GLN A 40 64.571 -3.017 0.507 1.00 0.00 N ATOM 532 CA GLN A 40 65.203 -3.866 1.516 1.00 0.00 C ATOM 533 C GLN A 40 66.723 -3.902 1.361 1.00 0.00 C ATOM 534 O GLN A 40 67.451 -4.066 2.341 1.00 0.00 O ATOM 535 CB GLN A 40 64.654 -5.289 1.410 1.00 0.00 C ATOM 536 CG GLN A 40 65.029 -5.979 0.106 1.00 0.00 C ATOM 537 CD GLN A 40 63.828 -6.516 -0.639 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.749 -7.707 -0.939 1.00 0.00 O ATOM 539 NE2 GLN A 40 62.886 -5.637 -0.943 1.00 0.00 N ATOM 0 H GLN A 40 64.256 -3.519 -0.323 1.00 0.00 H new ATOM 0 HA GLN A 40 64.972 -3.442 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.028 -5.879 2.247 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.568 -5.261 1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.562 -5.274 -0.533 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.716 -6.799 0.318 1.00 0.00 H new ATOM 0 HE21 GLN A 40 62.995 -4.659 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.051 -5.937 -1.447 1.00 0.00 H new ATOM 548 N ALA A 41 67.195 -3.776 0.129 1.00 0.00 N ATOM 549 CA ALA A 41 68.625 -3.820 -0.150 1.00 0.00 C ATOM 550 C ALA A 41 69.278 -2.456 0.045 1.00 0.00 C ATOM 551 O ALA A 41 69.581 -2.107 1.206 1.00 0.00 O ATOM 552 CB ALA A 41 68.857 -4.328 -1.565 1.00 0.00 C ATOM 553 OXT ALA A 41 69.484 -1.749 -0.964 1.00 0.00 O ATOM 0 H ALA A 41 66.609 -3.642 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 41 69.089 -4.506 0.559 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.927 -4.359 -1.769 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.439 -5.330 -1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.371 -3.659 -2.276 1.00 0.00 H new TER 559 ALA A 41