USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 41 ASN : amide:sc= 0.0114 X(o=-0.72,f=-0.98) USER MOD Set 1.2: A 65 ASN : amide:sc= -0.736 K(o=-0.72,f=-3.9!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 MET CE :methyl -154:sc= -0.0538 (180deg=-0.332) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00895 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 118:sc= 0.331 USER MOD Single : A 48 THR OG1 : rot -26:sc= 0.0645 USER MOD Single : A 50 GLN : amide:sc= -0.746 K(o=-0.75,f=0) USER MOD Single : A 52 HIS : no HE2:sc= -0.243 K(o=-0.24,f=-3.2!) USER MOD Single : A 56 MET CE :methyl -169:sc= 0 (180deg=-0.122) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 97:sc= 0.509 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -1.68! K(o=-1.7!,f=-0.62) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= -0.0273 K(o=-0.027,f=-1.3) USER MOD Single : A 79 GLN : amide:sc= -0.615 K(o=-0.61,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -0.975 14.901 5.198 1.00 0.00 N ATOM 2 CA ASN A 33 0.033 14.609 4.182 1.00 0.00 C ATOM 3 C ASN A 33 -0.661 14.107 2.916 1.00 0.00 C ATOM 4 O ASN A 33 -1.892 14.009 2.881 1.00 0.00 O ATOM 5 CB ASN A 33 1.042 13.561 4.683 1.00 0.00 C ATOM 6 CG ASN A 33 1.950 14.082 5.780 1.00 0.00 C ATOM 7 OD1 ASN A 33 1.651 13.950 6.964 1.00 0.00 O ATOM 8 ND2 ASN A 33 3.065 14.681 5.393 1.00 0.00 N ATOM 0 HA ASN A 33 0.585 15.524 3.964 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.499 12.691 5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.652 13.224 3.845 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.712 15.053 6.088 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.277 14.771 4.399 1.00 0.00 H new ATOM 15 N MET A 34 0.113 13.796 1.877 1.00 0.00 N ATOM 16 CA MET A 34 -0.454 13.224 0.660 1.00 0.00 C ATOM 17 C MET A 34 -0.823 11.761 0.889 1.00 0.00 C ATOM 18 O MET A 34 -0.020 10.975 1.400 1.00 0.00 O ATOM 19 CB MET A 34 0.498 13.381 -0.541 1.00 0.00 C ATOM 20 CG MET A 34 1.870 12.729 -0.372 1.00 0.00 C ATOM 21 SD MET A 34 2.983 12.999 -1.774 1.00 0.00 S ATOM 22 CE MET A 34 2.111 12.146 -3.084 1.00 0.00 C ATOM 0 H MET A 34 1.124 13.929 1.854 1.00 0.00 H new ATOM 0 HA MET A 34 -1.362 13.776 0.417 1.00 0.00 H new ATOM 0 HB2 MET A 34 0.018 12.957 -1.423 1.00 0.00 H new ATOM 0 HB3 MET A 34 0.640 14.444 -0.735 1.00 0.00 H new ATOM 0 HG2 MET A 34 2.338 13.118 0.532 1.00 0.00 H new ATOM 0 HG3 MET A 34 1.737 11.657 -0.226 1.00 0.00 H new ATOM 0 HE1 MET A 34 2.822 11.821 -3.843 1.00 0.00 H new ATOM 0 HE2 MET A 34 1.597 11.277 -2.673 1.00 0.00 H new ATOM 0 HE3 MET A 34 1.382 12.820 -3.535 1.00 0.00 H new ATOM 32 N THR A 35 -2.056 11.423 0.568 1.00 0.00 N ATOM 33 CA THR A 35 -2.530 10.061 0.715 1.00 0.00 C ATOM 34 C THR A 35 -2.460 9.318 -0.611 1.00 0.00 C ATOM 35 O THR A 35 -2.994 9.759 -1.632 1.00 0.00 O ATOM 36 CB THR A 35 -3.957 10.004 1.301 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.765 11.072 0.773 1.00 0.00 O ATOM 38 CG2 THR A 35 -3.910 10.090 2.820 1.00 0.00 C ATOM 0 H THR A 35 -2.750 12.075 0.202 1.00 0.00 H new ATOM 0 HA THR A 35 -1.869 9.565 1.426 1.00 0.00 H new ATOM 0 HB THR A 35 -4.406 9.053 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.666 11.019 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.924 10.049 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.331 9.255 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.442 11.028 3.117 1.00 0.00 H new ATOM 46 N VAL A 36 -1.769 8.196 -0.568 1.00 0.00 N ATOM 47 CA VAL A 36 -1.489 7.378 -1.733 1.00 0.00 C ATOM 48 C VAL A 36 -2.117 5.992 -1.565 1.00 0.00 C ATOM 49 O VAL A 36 -2.376 5.548 -0.448 1.00 0.00 O ATOM 50 CB VAL A 36 0.047 7.242 -1.965 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.683 8.603 -2.237 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.748 6.573 -0.783 1.00 0.00 C ATOM 0 H VAL A 36 -1.378 7.819 0.295 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.924 7.867 -2.604 1.00 0.00 H new ATOM 0 HB VAL A 36 0.176 6.605 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.754 8.479 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.233 9.043 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.516 9.260 -1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.816 6.499 -0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.592 7.168 0.117 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.337 5.574 -0.634 1.00 0.00 H new ATOM 62 N ASP A 37 -2.361 5.314 -2.664 1.00 0.00 N ATOM 63 CA ASP A 37 -2.921 3.977 -2.609 1.00 0.00 C ATOM 64 C ASP A 37 -1.855 2.958 -2.986 1.00 0.00 C ATOM 65 O ASP A 37 -1.215 3.075 -4.025 1.00 0.00 O ATOM 66 CB ASP A 37 -4.140 3.877 -3.525 1.00 0.00 C ATOM 67 CG ASP A 37 -4.824 2.521 -3.477 1.00 0.00 C ATOM 68 OD1 ASP A 37 -5.528 2.236 -2.483 1.00 0.00 O ATOM 69 OD2 ASP A 37 -4.670 1.751 -4.442 1.00 0.00 O ATOM 0 H ASP A 37 -2.182 5.663 -3.606 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.252 3.763 -1.593 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.859 4.648 -3.246 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.832 4.084 -4.550 1.00 0.00 H new ATOM 74 N ILE A 38 -1.645 1.983 -2.116 1.00 0.00 N ATOM 75 CA ILE A 38 -0.634 0.946 -2.331 1.00 0.00 C ATOM 76 C ILE A 38 -1.259 -0.447 -2.288 1.00 0.00 C ATOM 77 O ILE A 38 -1.978 -0.785 -1.354 1.00 0.00 O ATOM 78 CB ILE A 38 0.513 1.015 -1.286 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.052 1.229 0.129 1.00 0.00 C ATOM 80 CG2 ILE A 38 1.512 2.112 -1.647 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.822 0.682 1.222 1.00 0.00 C ATOM 0 H ILE A 38 -2.164 1.883 -1.244 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.213 1.132 -3.319 1.00 0.00 H new ATOM 0 HB ILE A 38 1.042 0.062 -1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.198 2.297 0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.034 0.759 0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.306 2.141 -0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.942 1.904 -2.627 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.002 3.075 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.356 0.871 2.189 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.948 -0.392 1.084 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.796 1.169 1.187 1.00 0.00 H new ATOM 93 N LEU A 39 -0.930 -1.264 -3.273 1.00 0.00 N ATOM 94 CA LEU A 39 -1.506 -2.589 -3.411 1.00 0.00 C ATOM 95 C LEU A 39 -0.441 -3.632 -3.100 1.00 0.00 C ATOM 96 O LEU A 39 0.642 -3.610 -3.674 1.00 0.00 O ATOM 97 CB LEU A 39 -2.052 -2.762 -4.844 1.00 0.00 C ATOM 98 CG LEU A 39 -3.240 -3.721 -5.037 1.00 0.00 C ATOM 99 CD1 LEU A 39 -3.981 -3.365 -6.312 1.00 0.00 C ATOM 100 CD2 LEU A 39 -2.800 -5.174 -5.105 1.00 0.00 C ATOM 0 H LEU A 39 -0.255 -1.027 -4.000 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.332 -2.718 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.348 -1.780 -5.213 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.234 -3.107 -5.477 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.893 -3.609 -4.171 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.822 -4.046 -6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.350 -2.341 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.305 -3.452 -7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.673 -5.812 -5.242 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.117 -5.308 -5.944 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.294 -5.445 -4.178 1.00 0.00 H new ATOM 112 N CYS A 40 -0.758 -4.535 -2.172 1.00 0.00 N ATOM 113 CA CYS A 40 0.171 -5.581 -1.748 1.00 0.00 C ATOM 114 C CYS A 40 0.427 -6.617 -2.805 1.00 0.00 C ATOM 115 O CYS A 40 -0.474 -7.020 -3.541 1.00 0.00 O ATOM 116 CB CYS A 40 -0.351 -6.340 -0.550 1.00 0.00 C ATOM 117 SG CYS A 40 0.035 -5.628 1.057 1.00 0.00 S ATOM 0 H CYS A 40 -1.660 -4.562 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 40 1.090 -5.041 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.434 -6.422 -0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.049 -7.353 -0.583 1.00 0.00 H new ATOM 122 N ASN A 41 1.657 -7.079 -2.821 1.00 0.00 N ATOM 123 CA ASN A 41 2.019 -8.262 -3.573 1.00 0.00 C ATOM 124 C ASN A 41 1.752 -9.516 -2.725 1.00 0.00 C ATOM 125 O ASN A 41 1.596 -10.616 -3.256 1.00 0.00 O ATOM 126 CB ASN A 41 3.498 -8.208 -3.971 1.00 0.00 C ATOM 127 CG ASN A 41 3.854 -6.989 -4.814 1.00 0.00 C ATOM 128 OD1 ASN A 41 3.055 -6.502 -5.613 1.00 0.00 O ATOM 129 ND2 ASN A 41 5.059 -6.478 -4.622 1.00 0.00 N ATOM 0 H ASN A 41 2.432 -6.649 -2.316 1.00 0.00 H new ATOM 0 HA ASN A 41 1.415 -8.303 -4.479 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.110 -8.208 -3.069 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.750 -9.111 -4.527 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.352 -5.653 -5.145 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.695 -6.909 -3.951 1.00 0.00 H new ATOM 136 N ASP A 42 1.663 -9.324 -1.396 1.00 0.00 N ATOM 137 CA ASP A 42 1.554 -10.430 -0.448 1.00 0.00 C ATOM 138 C ASP A 42 0.095 -10.807 -0.131 1.00 0.00 C ATOM 139 O ASP A 42 -0.245 -11.986 -0.151 1.00 0.00 O ATOM 140 CB ASP A 42 2.340 -10.114 0.848 1.00 0.00 C ATOM 141 CG ASP A 42 1.862 -8.873 1.580 1.00 0.00 C ATOM 142 OD1 ASP A 42 2.304 -7.770 1.235 1.00 0.00 O ATOM 143 OD2 ASP A 42 1.005 -8.995 2.475 1.00 0.00 O ATOM 0 H ASP A 42 1.665 -8.402 -0.959 1.00 0.00 H new ATOM 0 HA ASP A 42 1.999 -11.302 -0.928 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.268 -10.969 1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.394 -9.992 0.599 1.00 0.00 H new ATOM 148 N CYS A 43 -0.772 -9.823 0.162 1.00 0.00 N ATOM 149 CA CYS A 43 -2.169 -10.122 0.511 1.00 0.00 C ATOM 150 C CYS A 43 -3.113 -9.808 -0.648 1.00 0.00 C ATOM 151 O CYS A 43 -4.315 -10.067 -0.552 1.00 0.00 O ATOM 152 CB CYS A 43 -2.612 -9.394 1.811 1.00 0.00 C ATOM 153 SG CYS A 43 -3.066 -7.620 1.665 1.00 0.00 S ATOM 0 H CYS A 43 -0.535 -8.831 0.164 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.226 -11.193 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.467 -9.929 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.804 -9.477 2.537 1.00 0.00 H new ATOM 158 N ASN A 44 -2.539 -9.265 -1.750 1.00 0.00 N ATOM 159 CA ASN A 44 -3.284 -8.848 -2.964 1.00 0.00 C ATOM 160 C ASN A 44 -4.369 -7.806 -2.663 1.00 0.00 C ATOM 161 O ASN A 44 -5.388 -7.738 -3.349 1.00 0.00 O ATOM 162 CB ASN A 44 -3.895 -10.061 -3.695 1.00 0.00 C ATOM 163 CG ASN A 44 -2.857 -10.897 -4.420 1.00 0.00 C ATOM 164 OD1 ASN A 44 -2.528 -10.630 -5.575 1.00 0.00 O ATOM 165 ND2 ASN A 44 -2.342 -11.918 -3.755 1.00 0.00 N ATOM 0 H ASN A 44 -1.535 -9.103 -1.822 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.553 -8.376 -3.621 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.419 -10.687 -2.973 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.638 -9.711 -4.412 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.646 -12.517 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.641 -12.106 -2.798 1.00 0.00 H new ATOM 172 N GLY A 45 -4.122 -6.970 -1.659 1.00 0.00 N ATOM 173 CA GLY A 45 -5.091 -5.972 -1.261 1.00 0.00 C ATOM 174 C GLY A 45 -4.465 -4.611 -1.098 1.00 0.00 C ATOM 175 O GLY A 45 -3.334 -4.496 -0.607 1.00 0.00 O ATOM 0 H GLY A 45 -3.261 -6.969 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.884 -5.919 -2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.556 -6.272 -0.322 1.00 0.00 H new ATOM 179 N ARG A 46 -5.202 -3.587 -1.497 1.00 0.00 N ATOM 180 CA ARG A 46 -4.708 -2.223 -1.465 1.00 0.00 C ATOM 181 C ARG A 46 -5.302 -1.431 -0.309 1.00 0.00 C ATOM 182 O ARG A 46 -6.389 -1.733 0.190 1.00 0.00 O ATOM 183 CB ARG A 46 -4.964 -1.510 -2.798 1.00 0.00 C ATOM 184 CG ARG A 46 -6.410 -1.469 -3.243 1.00 0.00 C ATOM 185 CD ARG A 46 -6.523 -0.851 -4.621 1.00 0.00 C ATOM 186 NE ARG A 46 -7.907 -0.605 -5.007 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.336 0.518 -5.587 1.00 0.00 C ATOM 188 NH1 ARG A 46 -7.494 1.531 -5.811 1.00 0.00 N ATOM 189 NH2 ARG A 46 -9.615 0.633 -5.918 1.00 0.00 N ATOM 0 H ARG A 46 -6.155 -3.679 -1.850 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.631 -2.277 -1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.596 -0.487 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.376 -2.002 -3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.822 -2.478 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.000 -0.893 -2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.970 0.088 -4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.057 -1.511 -5.352 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.592 -1.338 -4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.515 1.450 -5.538 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.831 2.385 -6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.262 -0.133 -5.729 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.952 1.487 -6.362 1.00 0.00 H new ATOM 203 N SER A 47 -4.556 -0.430 0.130 1.00 0.00 N ATOM 204 CA SER A 47 -4.978 0.449 1.206 1.00 0.00 C ATOM 205 C SER A 47 -4.537 1.868 0.903 1.00 0.00 C ATOM 206 O SER A 47 -3.438 2.078 0.377 1.00 0.00 O ATOM 207 CB SER A 47 -4.381 -0.001 2.543 1.00 0.00 C ATOM 208 OG SER A 47 -4.751 -1.337 2.857 1.00 0.00 O ATOM 0 H SER A 47 -3.638 -0.204 -0.252 1.00 0.00 H new ATOM 0 HA SER A 47 -6.065 0.408 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.295 0.076 2.502 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.718 0.667 3.336 1.00 0.00 H new ATOM 0 HG SER A 47 -3.948 -1.896 2.905 1.00 0.00 H new ATOM 214 N THR A 48 -5.382 2.834 1.223 1.00 0.00 N ATOM 215 CA THR A 48 -5.034 4.226 1.037 1.00 0.00 C ATOM 216 C THR A 48 -4.485 4.783 2.347 1.00 0.00 C ATOM 217 O THR A 48 -5.212 4.968 3.326 1.00 0.00 O ATOM 218 CB THR A 48 -6.248 5.046 0.552 1.00 0.00 C ATOM 219 OG1 THR A 48 -6.884 4.345 -0.528 1.00 0.00 O ATOM 220 CG2 THR A 48 -5.831 6.433 0.068 1.00 0.00 C ATOM 0 H THR A 48 -6.312 2.677 1.612 1.00 0.00 H new ATOM 0 HA THR A 48 -4.268 4.301 0.265 1.00 0.00 H new ATOM 0 HB THR A 48 -6.933 5.170 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.229 3.770 -0.976 1.00 0.00 H new ATOM 0 HG21 THR A 48 -6.712 6.982 -0.266 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.354 6.975 0.884 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.130 6.334 -0.760 1.00 0.00 H new ATOM 228 N VAL A 49 -3.182 5.021 2.340 1.00 0.00 N ATOM 229 CA VAL A 49 -2.436 5.475 3.507 1.00 0.00 C ATOM 230 C VAL A 49 -1.629 6.707 3.130 1.00 0.00 C ATOM 231 O VAL A 49 -1.605 7.077 1.971 1.00 0.00 O ATOM 232 CB VAL A 49 -1.486 4.375 4.062 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.286 3.206 4.607 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.499 3.888 2.998 1.00 0.00 C ATOM 0 H VAL A 49 -2.602 4.902 1.509 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.152 5.712 4.294 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.909 4.821 4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.605 2.446 4.991 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.934 3.552 5.412 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.894 2.778 3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.147 3.121 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.050 3.471 2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.110 4.725 2.656 1.00 0.00 H new ATOM 244 N GLN A 50 -0.994 7.357 4.091 1.00 0.00 N ATOM 245 CA GLN A 50 -0.125 8.484 3.776 1.00 0.00 C ATOM 246 C GLN A 50 1.198 7.988 3.171 1.00 0.00 C ATOM 247 O GLN A 50 1.625 6.854 3.435 1.00 0.00 O ATOM 248 CB GLN A 50 0.130 9.348 5.021 1.00 0.00 C ATOM 249 CG GLN A 50 0.898 8.638 6.134 1.00 0.00 C ATOM 250 CD GLN A 50 1.064 9.475 7.392 1.00 0.00 C ATOM 251 OE1 GLN A 50 1.138 8.934 8.492 1.00 0.00 O ATOM 252 NE2 GLN A 50 1.138 10.792 7.245 1.00 0.00 N ATOM 0 H GLN A 50 -1.060 7.130 5.083 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.628 9.108 3.037 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.685 10.238 4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.828 9.687 5.416 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.379 7.714 6.389 1.00 0.00 H new ATOM 0 HG3 GLN A 50 1.884 8.358 5.762 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.073 11.206 6.315 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.260 11.390 8.062 1.00 0.00 H new ATOM 261 N PHE A 51 1.819 8.829 2.344 1.00 0.00 N ATOM 262 CA PHE A 51 3.110 8.516 1.740 1.00 0.00 C ATOM 263 C PHE A 51 4.196 8.543 2.812 1.00 0.00 C ATOM 264 O PHE A 51 4.530 9.596 3.365 1.00 0.00 O ATOM 265 CB PHE A 51 3.414 9.491 0.592 1.00 0.00 C ATOM 266 CG PHE A 51 4.724 9.248 -0.113 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.897 8.132 -0.918 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.780 10.138 0.024 1.00 0.00 C ATOM 269 CE1 PHE A 51 6.094 7.905 -1.568 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.979 9.915 -0.623 1.00 0.00 C ATOM 271 CZ PHE A 51 7.135 8.800 -1.422 1.00 0.00 C ATOM 0 H PHE A 51 1.443 9.739 2.077 1.00 0.00 H new ATOM 0 HA PHE A 51 3.081 7.514 1.313 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.608 9.432 -0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.413 10.507 0.987 1.00 0.00 H new ATOM 0 HD1 PHE A 51 4.084 7.431 -1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.663 11.015 0.644 1.00 0.00 H new ATOM 0 HE1 PHE A 51 6.216 7.030 -2.189 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.795 10.613 -0.504 1.00 0.00 H new ATOM 0 HZ PHE A 51 8.071 8.628 -1.933 1.00 0.00 H new ATOM 281 N HIS A 52 4.707 7.358 3.111 1.00 0.00 N ATOM 282 CA HIS A 52 5.634 7.157 4.203 1.00 0.00 C ATOM 283 C HIS A 52 6.975 6.676 3.653 1.00 0.00 C ATOM 284 O HIS A 52 7.061 5.624 3.014 1.00 0.00 O ATOM 285 CB HIS A 52 5.028 6.147 5.200 1.00 0.00 C ATOM 286 CG HIS A 52 5.646 6.154 6.569 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.022 5.007 7.223 1.00 0.00 N ATOM 288 CD2 HIS A 52 5.925 7.170 7.416 1.00 0.00 C ATOM 289 CE1 HIS A 52 6.502 5.310 8.409 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.457 6.616 8.553 1.00 0.00 N ATOM 0 H HIS A 52 4.485 6.506 2.596 1.00 0.00 H new ATOM 0 HA HIS A 52 5.809 8.094 4.732 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.962 6.352 5.298 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.122 5.145 4.781 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.941 4.063 6.846 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.760 8.221 7.232 1.00 0.00 H new ATOM 0 HE1 HIS A 52 6.870 4.606 9.140 1.00 0.00 H new ATOM 299 N ILE A 53 8.007 7.471 3.914 1.00 0.00 N ATOM 300 CA ILE A 53 9.365 7.221 3.420 1.00 0.00 C ATOM 301 C ILE A 53 9.981 6.000 4.126 1.00 0.00 C ATOM 302 O ILE A 53 10.781 5.263 3.548 1.00 0.00 O ATOM 303 CB ILE A 53 10.274 8.500 3.595 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.837 9.643 2.655 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.756 8.213 3.358 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.681 10.496 3.152 1.00 0.00 C ATOM 0 H ILE A 53 7.928 8.316 4.479 1.00 0.00 H new ATOM 0 HA ILE A 53 9.306 7.001 2.354 1.00 0.00 H new ATOM 0 HB ILE A 53 10.142 8.805 4.633 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.695 10.292 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 53 9.560 9.212 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.330 9.130 3.492 1.00 0.00 H new ATOM 0 HG22 ILE A 53 12.099 7.462 4.069 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.897 7.842 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 53 8.456 11.268 2.416 1.00 0.00 H new ATOM 0 HD12 ILE A 53 7.802 9.868 3.299 1.00 0.00 H new ATOM 0 HD13 ILE A 53 8.955 10.965 4.097 1.00 0.00 H new ATOM 318 N LEU A 54 9.532 5.748 5.359 1.00 0.00 N ATOM 319 CA LEU A 54 10.045 4.633 6.156 1.00 0.00 C ATOM 320 C LEU A 54 9.262 3.326 5.905 1.00 0.00 C ATOM 321 O LEU A 54 9.364 2.373 6.684 1.00 0.00 O ATOM 322 CB LEU A 54 10.010 5.002 7.642 1.00 0.00 C ATOM 323 CG LEU A 54 10.774 6.274 8.029 1.00 0.00 C ATOM 324 CD1 LEU A 54 10.640 6.537 9.518 1.00 0.00 C ATOM 325 CD2 LEU A 54 12.246 6.178 7.637 1.00 0.00 C ATOM 0 H LEU A 54 8.814 6.302 5.826 1.00 0.00 H new ATOM 0 HA LEU A 54 11.075 4.450 5.848 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.969 5.119 7.944 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.416 4.168 8.214 1.00 0.00 H new ATOM 0 HG LEU A 54 10.336 7.108 7.482 1.00 0.00 H new ATOM 0 HD11 LEU A 54 11.187 7.443 9.778 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.588 6.663 9.772 1.00 0.00 H new ATOM 0 HD13 LEU A 54 11.049 5.694 10.075 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.760 7.095 7.925 1.00 0.00 H new ATOM 0 HD22 LEU A 54 12.704 5.330 8.147 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.327 6.040 6.559 1.00 0.00 H new ATOM 337 N GLY A 55 8.505 3.281 4.807 1.00 0.00 N ATOM 338 CA GLY A 55 7.762 2.089 4.445 1.00 0.00 C ATOM 339 C GLY A 55 6.275 2.284 4.596 1.00 0.00 C ATOM 340 O GLY A 55 5.797 2.606 5.682 1.00 0.00 O ATOM 0 H GLY A 55 8.395 4.060 4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.990 1.819 3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.084 1.257 5.071 1.00 0.00 H new ATOM 344 N MET A 56 5.537 2.083 3.517 1.00 0.00 N ATOM 345 CA MET A 56 4.096 2.299 3.523 1.00 0.00 C ATOM 346 C MET A 56 3.351 1.039 3.945 1.00 0.00 C ATOM 347 O MET A 56 3.557 -0.048 3.391 1.00 0.00 O ATOM 348 CB MET A 56 3.626 2.808 2.163 1.00 0.00 C ATOM 349 CG MET A 56 4.002 4.258 1.923 1.00 0.00 C ATOM 350 SD MET A 56 3.626 4.846 0.270 1.00 0.00 S ATOM 351 CE MET A 56 4.875 4.012 -0.699 1.00 0.00 C ATOM 0 H MET A 56 5.912 1.769 2.622 1.00 0.00 H new ATOM 0 HA MET A 56 3.866 3.067 4.262 1.00 0.00 H new ATOM 0 HB2 MET A 56 4.059 2.189 1.378 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.544 2.700 2.093 1.00 0.00 H new ATOM 0 HG2 MET A 56 3.479 4.883 2.647 1.00 0.00 H new ATOM 0 HG3 MET A 56 5.069 4.381 2.107 1.00 0.00 H new ATOM 0 HE1 MET A 56 4.891 4.427 -1.707 1.00 0.00 H new ATOM 0 HE2 MET A 56 5.850 4.152 -0.233 1.00 0.00 H new ATOM 0 HE3 MET A 56 4.646 2.947 -0.749 1.00 0.00 H new ATOM 361 N LYS A 57 2.489 1.203 4.940 1.00 0.00 N ATOM 362 CA LYS A 57 1.845 0.090 5.619 1.00 0.00 C ATOM 363 C LYS A 57 0.396 -0.073 5.172 1.00 0.00 C ATOM 364 O LYS A 57 -0.442 0.779 5.435 1.00 0.00 O ATOM 365 CB LYS A 57 1.897 0.321 7.133 1.00 0.00 C ATOM 366 CG LYS A 57 1.432 -0.863 7.968 1.00 0.00 C ATOM 367 CD LYS A 57 1.493 -0.570 9.463 1.00 0.00 C ATOM 368 CE LYS A 57 0.455 0.460 9.896 1.00 0.00 C ATOM 369 NZ LYS A 57 0.578 0.795 11.340 1.00 0.00 N ATOM 0 H LYS A 57 2.216 2.118 5.300 1.00 0.00 H new ATOM 0 HA LYS A 57 2.380 -0.824 5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.920 0.569 7.415 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.281 1.186 7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.410 -1.122 7.691 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.053 -1.730 7.743 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.337 -1.495 10.018 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.489 -0.208 9.719 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.572 1.366 9.301 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.545 0.075 9.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.144 1.498 11.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.441 -0.065 11.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.523 1.186 11.526 1.00 0.00 H new ATOM 383 N CYS A 58 0.120 -1.184 4.495 1.00 0.00 N ATOM 384 CA CYS A 58 -1.246 -1.578 4.145 1.00 0.00 C ATOM 385 C CYS A 58 -2.040 -1.940 5.401 1.00 0.00 C ATOM 386 O CYS A 58 -1.538 -2.605 6.276 1.00 0.00 O ATOM 387 CB CYS A 58 -1.161 -2.744 3.147 1.00 0.00 C ATOM 388 SG CYS A 58 -2.444 -4.044 3.232 1.00 0.00 S ATOM 0 H CYS A 58 0.834 -1.837 4.173 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.780 -0.751 3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.178 -2.324 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.191 -3.224 3.276 1.00 0.00 H new ATOM 393 N LYS A 59 -3.289 -1.499 5.473 1.00 0.00 N ATOM 394 CA LYS A 59 -4.105 -1.621 6.685 1.00 0.00 C ATOM 395 C LYS A 59 -4.723 -3.016 6.854 1.00 0.00 C ATOM 396 O LYS A 59 -5.262 -3.342 7.912 1.00 0.00 O ATOM 397 CB LYS A 59 -5.226 -0.587 6.665 1.00 0.00 C ATOM 398 CG LYS A 59 -4.759 0.855 6.725 1.00 0.00 C ATOM 399 CD LYS A 59 -5.937 1.821 6.741 1.00 0.00 C ATOM 400 CE LYS A 59 -6.770 1.673 8.009 1.00 0.00 C ATOM 401 NZ LYS A 59 -7.957 2.566 8.017 1.00 0.00 N ATOM 0 H LYS A 59 -3.770 -1.046 4.696 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.434 -1.451 7.527 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.815 -0.727 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.890 -0.775 7.508 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.151 1.005 7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.123 1.069 5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.570 2.844 6.664 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.566 1.642 5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -7.097 0.638 8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.148 1.893 8.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.490 2.427 8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.647 3.556 7.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.567 2.340 7.205 1.00 0.00 H new ATOM 415 N ILE A 60 -4.643 -3.832 5.807 1.00 0.00 N ATOM 416 CA ILE A 60 -5.256 -5.159 5.807 1.00 0.00 C ATOM 417 C ILE A 60 -4.345 -6.187 6.501 1.00 0.00 C ATOM 418 O ILE A 60 -4.829 -7.080 7.199 1.00 0.00 O ATOM 419 CB ILE A 60 -5.567 -5.627 4.355 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.242 -4.498 3.552 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.470 -6.858 4.368 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.307 -4.753 2.062 1.00 0.00 C ATOM 0 H ILE A 60 -4.157 -3.597 4.942 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.191 -5.089 6.362 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.622 -5.885 3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.254 -4.353 3.929 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.701 -3.568 3.727 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.676 -7.169 3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.973 -7.669 4.901 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.407 -6.616 4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.796 -3.912 1.570 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.297 -4.867 1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.875 -5.664 1.873 1.00 0.00 H new ATOM 434 N CYS A 61 -3.032 -6.032 6.335 1.00 0.00 N ATOM 435 CA CYS A 61 -2.085 -7.031 6.839 1.00 0.00 C ATOM 436 C CYS A 61 -0.869 -6.403 7.529 1.00 0.00 C ATOM 437 O CYS A 61 -0.085 -7.121 8.144 1.00 0.00 O ATOM 438 CB CYS A 61 -1.617 -7.927 5.689 1.00 0.00 C ATOM 439 SG CYS A 61 -0.534 -7.085 4.495 1.00 0.00 S ATOM 0 H CYS A 61 -2.602 -5.237 5.863 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.612 -7.620 7.589 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.088 -8.786 6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.490 -8.313 5.163 1.00 0.00 H new ATOM 444 N GLU A 62 -0.707 -5.074 7.376 1.00 0.00 N ATOM 445 CA GLU A 62 0.384 -4.283 7.987 1.00 0.00 C ATOM 446 C GLU A 62 1.766 -4.620 7.418 1.00 0.00 C ATOM 447 O GLU A 62 2.792 -4.399 8.066 1.00 0.00 O ATOM 448 CB GLU A 62 0.364 -4.370 9.521 1.00 0.00 C ATOM 449 CG GLU A 62 -0.834 -3.658 10.135 1.00 0.00 C ATOM 450 CD GLU A 62 -0.887 -3.766 11.644 1.00 0.00 C ATOM 451 OE1 GLU A 62 -0.323 -2.881 12.316 1.00 0.00 O ATOM 452 OE2 GLU A 62 -1.507 -4.723 12.154 1.00 0.00 O ATOM 0 H GLU A 62 -1.342 -4.508 6.814 1.00 0.00 H new ATOM 0 HA GLU A 62 0.190 -3.246 7.713 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.352 -5.418 9.821 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.282 -3.936 9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.805 -2.605 9.854 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.750 -4.075 9.716 1.00 0.00 H new ATOM 459 N SER A 63 1.791 -5.089 6.177 1.00 0.00 N ATOM 460 CA SER A 63 3.040 -5.395 5.504 1.00 0.00 C ATOM 461 C SER A 63 3.444 -4.251 4.586 1.00 0.00 C ATOM 462 O SER A 63 2.589 -3.496 4.090 1.00 0.00 O ATOM 463 CB SER A 63 2.919 -6.688 4.701 1.00 0.00 C ATOM 464 OG SER A 63 2.517 -7.770 5.529 1.00 0.00 O ATOM 0 H SER A 63 0.956 -5.265 5.618 1.00 0.00 H new ATOM 0 HA SER A 63 3.810 -5.527 6.264 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.196 -6.554 3.897 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.876 -6.920 4.234 1.00 0.00 H new ATOM 0 HG SER A 63 1.547 -7.891 5.461 1.00 0.00 H new ATOM 470 N TYR A 64 4.746 -4.143 4.363 1.00 0.00 N ATOM 471 CA TYR A 64 5.325 -3.081 3.550 1.00 0.00 C ATOM 472 C TYR A 64 5.707 -3.613 2.161 1.00 0.00 C ATOM 473 O TYR A 64 6.300 -2.893 1.354 1.00 0.00 O ATOM 474 CB TYR A 64 6.558 -2.497 4.257 1.00 0.00 C ATOM 475 CG TYR A 64 6.308 -2.090 5.700 1.00 0.00 C ATOM 476 CD1 TYR A 64 5.598 -0.940 6.003 1.00 0.00 C ATOM 477 CD2 TYR A 64 6.779 -2.863 6.757 1.00 0.00 C ATOM 478 CE1 TYR A 64 5.363 -0.568 7.309 1.00 0.00 C ATOM 479 CE2 TYR A 64 6.546 -2.495 8.066 1.00 0.00 C ATOM 480 CZ TYR A 64 5.836 -1.347 8.336 1.00 0.00 C ATOM 481 OH TYR A 64 5.605 -0.973 9.637 1.00 0.00 O ATOM 0 H TYR A 64 5.435 -4.793 4.743 1.00 0.00 H new ATOM 0 HA TYR A 64 4.583 -2.293 3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.361 -3.233 4.232 1.00 0.00 H new ATOM 0 HB3 TYR A 64 6.906 -1.627 3.700 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.221 -0.323 5.201 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.336 -3.765 6.549 1.00 0.00 H new ATOM 0 HE1 TYR A 64 4.808 0.333 7.524 1.00 0.00 H new ATOM 0 HE2 TYR A 64 6.919 -3.105 8.875 1.00 0.00 H new ATOM 0 HH TYR A 64 6.004 -1.632 10.243 1.00 0.00 H new ATOM 491 N ASN A 65 5.361 -4.885 1.895 1.00 0.00 N ATOM 492 CA ASN A 65 5.555 -5.512 0.582 1.00 0.00 C ATOM 493 C ASN A 65 4.438 -5.043 -0.362 1.00 0.00 C ATOM 494 O ASN A 65 3.415 -5.717 -0.545 1.00 0.00 O ATOM 495 CB ASN A 65 5.565 -7.053 0.734 1.00 0.00 C ATOM 496 CG ASN A 65 5.970 -7.834 -0.523 1.00 0.00 C ATOM 497 OD1 ASN A 65 5.745 -7.414 -1.657 1.00 0.00 O ATOM 498 ND2 ASN A 65 6.585 -8.984 -0.327 1.00 0.00 N ATOM 0 H ASN A 65 4.939 -5.505 2.587 1.00 0.00 H new ATOM 0 HA ASN A 65 6.514 -5.217 0.157 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.248 -7.317 1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.570 -7.378 1.039 1.00 0.00 H new ATOM 0 HD21 ASN A 65 6.885 -9.545 -1.125 1.00 0.00 H new ATOM 0 HD22 ASN A 65 6.761 -9.313 0.622 1.00 0.00 H new ATOM 505 N THR A 66 4.619 -3.854 -0.922 1.00 0.00 N ATOM 506 CA THR A 66 3.580 -3.212 -1.706 1.00 0.00 C ATOM 507 C THR A 66 4.135 -2.553 -2.957 1.00 0.00 C ATOM 508 O THR A 66 5.323 -2.237 -3.053 1.00 0.00 O ATOM 509 CB THR A 66 2.819 -2.138 -0.889 1.00 0.00 C ATOM 510 OG1 THR A 66 3.746 -1.271 -0.220 1.00 0.00 O ATOM 511 CG2 THR A 66 1.874 -2.761 0.125 1.00 0.00 C ATOM 0 H THR A 66 5.481 -3.315 -0.845 1.00 0.00 H new ATOM 0 HA THR A 66 2.893 -4.009 -1.990 1.00 0.00 H new ATOM 0 HB THR A 66 2.221 -1.559 -1.593 1.00 0.00 H new ATOM 0 HG1 THR A 66 3.252 -0.596 0.291 1.00 0.00 H new ATOM 0 HG21 THR A 66 1.361 -1.973 0.676 1.00 0.00 H new ATOM 0 HG22 THR A 66 1.140 -3.379 -0.393 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.442 -3.379 0.820 1.00 0.00 H new ATOM 519 N ALA A 67 3.242 -2.369 -3.905 1.00 0.00 N ATOM 520 CA ALA A 67 3.496 -1.612 -5.111 1.00 0.00 C ATOM 521 C ALA A 67 2.414 -0.553 -5.224 1.00 0.00 C ATOM 522 O ALA A 67 1.244 -0.861 -5.043 1.00 0.00 O ATOM 523 CB ALA A 67 3.493 -2.537 -6.322 1.00 0.00 C ATOM 0 H ALA A 67 2.297 -2.751 -3.857 1.00 0.00 H new ATOM 0 HA ALA A 67 4.476 -1.136 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.685 -1.956 -7.224 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.270 -3.293 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.522 -3.025 -6.405 1.00 0.00 H new ATOM 529 N GLN A 68 2.796 0.686 -5.499 1.00 0.00 N ATOM 530 CA GLN A 68 1.841 1.796 -5.533 1.00 0.00 C ATOM 531 C GLN A 68 0.890 1.670 -6.731 1.00 0.00 C ATOM 532 O GLN A 68 1.322 1.644 -7.889 1.00 0.00 O ATOM 533 CB GLN A 68 2.592 3.131 -5.571 1.00 0.00 C ATOM 534 CG GLN A 68 1.695 4.352 -5.401 1.00 0.00 C ATOM 535 CD GLN A 68 2.458 5.661 -5.490 1.00 0.00 C ATOM 536 OE1 GLN A 68 3.468 5.770 -6.183 1.00 0.00 O ATOM 537 NE2 GLN A 68 1.976 6.667 -4.790 1.00 0.00 N ATOM 0 H GLN A 68 3.759 0.953 -5.702 1.00 0.00 H new ATOM 0 HA GLN A 68 1.236 1.760 -4.627 1.00 0.00 H new ATOM 0 HB2 GLN A 68 3.346 3.134 -4.784 1.00 0.00 H new ATOM 0 HB3 GLN A 68 3.122 3.211 -6.520 1.00 0.00 H new ATOM 0 HG2 GLN A 68 0.919 4.336 -6.167 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.191 4.295 -4.436 1.00 0.00 H new ATOM 0 HE21 GLN A 68 1.136 6.540 -4.226 1.00 0.00 H new ATOM 0 HE22 GLN A 68 2.443 7.574 -4.812 1.00 0.00 H new ATOM 546 N ALA A 69 -0.399 1.546 -6.420 1.00 0.00 N ATOM 547 CA ALA A 69 -1.439 1.432 -7.430 1.00 0.00 C ATOM 548 C ALA A 69 -2.016 2.804 -7.761 1.00 0.00 C ATOM 549 O ALA A 69 -2.051 3.200 -8.929 1.00 0.00 O ATOM 550 CB ALA A 69 -2.535 0.487 -6.956 1.00 0.00 C ATOM 0 H ALA A 69 -0.747 1.522 -5.462 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.998 1.020 -8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.307 0.411 -7.722 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.110 -0.499 -6.771 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.974 0.872 -6.035 1.00 0.00 H new ATOM 556 N GLY A 70 -2.445 3.522 -6.719 1.00 0.00 N ATOM 557 CA GLY A 70 -3.008 4.851 -6.878 1.00 0.00 C ATOM 558 C GLY A 70 -4.374 4.827 -7.519 1.00 0.00 C ATOM 559 O GLY A 70 -5.295 4.182 -7.015 1.00 0.00 O ATOM 0 H GLY A 70 -2.409 3.196 -5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.076 5.332 -5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.336 5.457 -7.486 1.00 0.00 H new ATOM 563 N GLY A 71 -4.483 5.532 -8.628 1.00 0.00 N ATOM 564 CA GLY A 71 -5.666 5.488 -9.451 1.00 0.00 C ATOM 565 C GLY A 71 -5.285 5.196 -10.883 1.00 0.00 C ATOM 566 O GLY A 71 -4.238 5.653 -11.338 1.00 0.00 O ATOM 0 H GLY A 71 -3.752 6.150 -8.980 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.347 4.721 -9.083 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.196 6.439 -9.393 1.00 0.00 H new ATOM 570 N ARG A 72 -6.119 4.444 -11.591 1.00 0.00 N ATOM 571 CA ARG A 72 -5.802 4.011 -12.955 1.00 0.00 C ATOM 572 C ARG A 72 -5.914 5.160 -13.943 1.00 0.00 C ATOM 573 O ARG A 72 -6.856 5.962 -13.874 1.00 0.00 O ATOM 574 CB ARG A 72 -6.717 2.861 -13.388 1.00 0.00 C ATOM 575 CG ARG A 72 -6.526 1.567 -12.600 1.00 0.00 C ATOM 576 CD ARG A 72 -5.121 1.006 -12.760 1.00 0.00 C ATOM 577 NE ARG A 72 -4.933 -0.244 -12.017 1.00 0.00 N ATOM 578 CZ ARG A 72 -3.814 -0.585 -11.373 1.00 0.00 C ATOM 579 NH1 ARG A 72 -2.780 0.247 -11.324 1.00 0.00 N ATOM 580 NH2 ARG A 72 -3.741 -1.762 -10.769 1.00 0.00 N ATOM 0 H ARG A 72 -7.022 4.119 -11.246 1.00 0.00 H new ATOM 0 HA ARG A 72 -4.770 3.661 -12.952 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -7.754 3.182 -13.289 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -6.546 2.656 -14.445 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -6.725 1.752 -11.544 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -7.253 0.827 -12.936 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -4.920 0.832 -13.817 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -4.396 1.744 -12.415 1.00 0.00 H new ATOM 0 HE ARG A 72 -5.713 -0.900 -11.990 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -2.836 1.157 -11.781 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.930 -0.024 -10.829 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -4.536 -2.400 -10.798 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.890 -2.030 -10.275 1.00 0.00 H new ATOM 594 N ARG A 73 -4.939 5.235 -14.846 1.00 0.00 N ATOM 595 CA ARG A 73 -4.915 6.268 -15.872 1.00 0.00 C ATOM 596 C ARG A 73 -5.965 5.974 -16.938 1.00 0.00 C ATOM 597 O ARG A 73 -5.852 5.016 -17.709 1.00 0.00 O ATOM 598 CB ARG A 73 -3.507 6.412 -16.487 1.00 0.00 C ATOM 599 CG ARG A 73 -3.360 7.573 -17.480 1.00 0.00 C ATOM 600 CD ARG A 73 -3.353 7.094 -18.934 1.00 0.00 C ATOM 601 NE ARG A 73 -3.331 8.205 -19.893 1.00 0.00 N ATOM 602 CZ ARG A 73 -3.174 8.070 -21.219 1.00 0.00 C ATOM 603 NH1 ARG A 73 -3.043 6.870 -21.775 1.00 0.00 N ATOM 604 NH2 ARG A 73 -3.158 9.143 -21.995 1.00 0.00 N ATOM 0 H ARG A 73 -4.152 4.587 -14.885 1.00 0.00 H new ATOM 0 HA ARG A 73 -5.160 7.223 -15.408 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -2.785 6.546 -15.682 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -3.249 5.482 -16.994 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -4.179 8.278 -17.336 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -2.435 8.111 -17.272 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -2.483 6.459 -19.099 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -4.235 6.480 -19.115 1.00 0.00 H new ATOM 0 HE ARG A 73 -3.443 9.149 -19.524 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -3.061 6.033 -21.192 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -2.925 6.786 -22.785 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -3.265 10.071 -21.585 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -3.039 9.042 -23.003 1.00 0.00 H new ATOM 618 N ILE A 74 -6.987 6.807 -16.952 1.00 0.00 N ATOM 619 CA ILE A 74 -8.110 6.658 -17.858 1.00 0.00 C ATOM 620 C ILE A 74 -7.915 7.543 -19.098 1.00 0.00 C ATOM 621 O ILE A 74 -7.810 8.772 -19.004 1.00 0.00 O ATOM 622 CB ILE A 74 -9.465 6.931 -17.114 1.00 0.00 C ATOM 623 CG1 ILE A 74 -10.653 7.006 -18.096 1.00 0.00 C ATOM 624 CG2 ILE A 74 -9.378 8.182 -16.239 1.00 0.00 C ATOM 625 CD1 ILE A 74 -12.016 7.088 -17.428 1.00 0.00 C ATOM 0 H ILE A 74 -7.062 7.612 -16.331 1.00 0.00 H new ATOM 0 HA ILE A 74 -8.156 5.627 -18.210 1.00 0.00 H new ATOM 0 HB ILE A 74 -9.649 6.083 -16.455 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -10.524 7.877 -18.738 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -10.631 6.128 -18.742 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -10.333 8.343 -15.738 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -8.594 8.050 -15.493 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -9.145 9.046 -16.861 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -12.793 7.137 -18.191 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -12.171 6.205 -16.809 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -12.063 7.981 -16.805 1.00 0.00 H new ATOM 637 N SER A 75 -7.815 6.896 -20.251 1.00 0.00 N ATOM 638 CA SER A 75 -7.642 7.592 -21.513 1.00 0.00 C ATOM 639 C SER A 75 -9.012 7.943 -22.094 1.00 0.00 C ATOM 640 O SER A 75 -9.691 7.107 -22.693 1.00 0.00 O ATOM 641 CB SER A 75 -6.820 6.723 -22.473 1.00 0.00 C ATOM 642 OG SER A 75 -6.374 7.455 -23.600 1.00 0.00 O ATOM 0 H SER A 75 -7.852 5.880 -20.335 1.00 0.00 H new ATOM 0 HA SER A 75 -7.096 8.522 -21.357 1.00 0.00 H new ATOM 0 HB2 SER A 75 -5.960 6.312 -21.944 1.00 0.00 H new ATOM 0 HB3 SER A 75 -7.424 5.878 -22.805 1.00 0.00 H new ATOM 0 HG SER A 75 -5.853 6.868 -24.186 1.00 0.00 H new ATOM 648 N LEU A 76 -9.425 9.179 -21.862 1.00 0.00 N ATOM 649 CA LEU A 76 -10.756 9.645 -22.223 1.00 0.00 C ATOM 650 C LEU A 76 -10.768 10.200 -23.648 1.00 0.00 C ATOM 651 O LEU A 76 -10.025 11.130 -23.962 1.00 0.00 O ATOM 652 CB LEU A 76 -11.198 10.715 -21.216 1.00 0.00 C ATOM 653 CG LEU A 76 -12.647 11.200 -21.327 1.00 0.00 C ATOM 654 CD1 LEU A 76 -13.622 10.078 -20.998 1.00 0.00 C ATOM 655 CD2 LEU A 76 -12.869 12.399 -20.413 1.00 0.00 C ATOM 0 H LEU A 76 -8.845 9.890 -21.417 1.00 0.00 H new ATOM 0 HA LEU A 76 -11.455 8.809 -22.192 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -11.046 10.321 -20.211 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -10.540 11.577 -21.324 1.00 0.00 H new ATOM 0 HG LEU A 76 -12.832 11.509 -22.356 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -14.644 10.447 -21.084 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -13.475 9.252 -21.694 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -13.446 9.730 -19.980 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -13.902 12.736 -20.499 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -12.666 12.112 -19.381 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -12.198 13.207 -20.704 1.00 0.00 H new ATOM 667 N ASP A 77 -11.612 9.619 -24.505 1.00 0.00 N ATOM 668 CA ASP A 77 -11.650 9.990 -25.922 1.00 0.00 C ATOM 669 C ASP A 77 -13.087 10.092 -26.459 1.00 0.00 C ATOM 670 O ASP A 77 -13.315 9.996 -27.666 1.00 0.00 O ATOM 671 CB ASP A 77 -10.811 8.996 -26.763 1.00 0.00 C ATOM 672 CG ASP A 77 -11.363 7.575 -26.816 1.00 0.00 C ATOM 673 OD1 ASP A 77 -11.243 6.843 -25.811 1.00 0.00 O ATOM 674 OD2 ASP A 77 -11.884 7.180 -27.879 1.00 0.00 O ATOM 0 H ASP A 77 -12.277 8.891 -24.243 1.00 0.00 H new ATOM 0 HA ASP A 77 -11.210 10.983 -26.012 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -10.734 9.379 -27.781 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -9.800 8.963 -26.357 1.00 0.00 H new ATOM 679 N GLN A 78 -14.043 10.356 -25.560 1.00 0.00 N ATOM 680 CA GLN A 78 -15.467 10.481 -25.931 1.00 0.00 C ATOM 681 C GLN A 78 -15.735 11.718 -26.800 1.00 0.00 C ATOM 682 O GLN A 78 -16.621 11.703 -27.652 1.00 0.00 O ATOM 683 CB GLN A 78 -16.340 10.533 -24.678 1.00 0.00 C ATOM 684 CG GLN A 78 -16.383 9.235 -23.890 1.00 0.00 C ATOM 685 CD GLN A 78 -17.056 9.388 -22.539 1.00 0.00 C ATOM 686 OE1 GLN A 78 -17.015 10.449 -21.921 1.00 0.00 O ATOM 687 NE2 GLN A 78 -17.683 8.326 -22.067 1.00 0.00 N ATOM 0 H GLN A 78 -13.860 10.488 -24.565 1.00 0.00 H new ATOM 0 HA GLN A 78 -15.722 9.600 -26.520 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -15.974 11.327 -24.027 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -17.356 10.802 -24.968 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -16.913 8.480 -24.471 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -15.366 8.870 -23.745 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -17.697 7.461 -22.607 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -18.153 8.371 -21.163 1.00 0.00 H new ATOM 696 N GLN A 79 -14.972 12.781 -26.563 1.00 0.00 N ATOM 697 CA GLN A 79 -15.010 13.965 -27.406 1.00 0.00 C ATOM 698 C GLN A 79 -13.815 13.961 -28.360 1.00 0.00 C ATOM 699 O GLN A 79 -12.715 14.381 -27.947 1.00 0.00 O ATOM 700 CB GLN A 79 -15.023 15.251 -26.557 1.00 0.00 C ATOM 701 CG GLN A 79 -16.318 15.480 -25.782 1.00 0.00 C ATOM 702 CD GLN A 79 -17.547 15.685 -26.672 1.00 0.00 C ATOM 703 OE1 GLN A 79 -18.656 15.313 -26.299 1.00 0.00 O ATOM 704 NE2 GLN A 79 -17.372 16.307 -27.836 1.00 0.00 N ATOM 705 OXT GLN A 79 -13.979 13.521 -29.515 1.00 0.00 O ATOM 0 H GLN A 79 -14.315 12.843 -25.785 1.00 0.00 H new ATOM 0 HA GLN A 79 -15.930 13.945 -27.990 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -14.193 15.215 -25.852 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -14.849 16.106 -27.211 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -16.494 14.626 -25.128 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -16.196 16.353 -25.141 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -16.439 16.605 -28.120 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -18.171 16.486 -28.444 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.545 -6.110 2.641 1.00 0.00 ZN