USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 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 33 ASN :FLIP amide:sc= 0.326 F(o=0,f=0.63) USER MOD Set 1.2: A 50 GLN :FLIP amide:sc= 0.306 F(o=-0.5,f=0.63) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 41 ASN : amide:sc= -0.0224 K(o=-0.022,f=-1.5) USER MOD Single : A 44 ASN : amide:sc=-0.00833 K(o=-0.0083,f=-1.4) USER MOD Single : A 47 SER OG : rot 116:sc= 0.142 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -0.807 K(o=-0.81,f=-2.6!) USER MOD Single : A 56 MET CE :methyl -178:sc= -0.113 (180deg=-0.118) 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 180:sc= 0.0175 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.0734 K(o=-0.073,f=-1.9!) USER MOD Single : A 66 THR OG1 : rot 160:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 79 GLN : amide:sc= 0.674 K(o=0.67,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 0.525 13.690 5.359 1.00 0.00 N ATOM 2 CA ASN A 33 1.136 13.269 4.105 1.00 0.00 C ATOM 3 C ASN A 33 0.034 12.970 3.097 1.00 0.00 C ATOM 4 O ASN A 33 -1.118 12.757 3.490 1.00 0.00 O ATOM 5 CB ASN A 33 2.019 12.027 4.291 1.00 0.00 C ATOM 6 CG ASN A 33 2.966 12.111 5.475 1.00 0.00 C ATOM 7 OD1 ASN A 33 4.152 12.643 5.257 1.00 0.00 O flip ATOM 8 ND2 ASN A 33 2.634 11.686 6.579 1.00 0.00 N flip ATOM 0 HA ASN A 33 1.775 14.075 3.745 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.378 11.154 4.413 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.602 11.870 3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.708 11.280 6.712 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.285 11.739 7.363 1.00 0.00 H new ATOM 15 N MET A 34 0.384 12.968 1.812 1.00 0.00 N ATOM 16 CA MET A 34 -0.584 12.713 0.742 1.00 0.00 C ATOM 17 C MET A 34 -1.106 11.280 0.816 1.00 0.00 C ATOM 18 O MET A 34 -0.336 10.335 0.999 1.00 0.00 O ATOM 19 CB MET A 34 0.031 13.010 -0.641 1.00 0.00 C ATOM 20 CG MET A 34 1.221 12.136 -1.022 1.00 0.00 C ATOM 21 SD MET A 34 1.885 12.517 -2.653 1.00 0.00 S ATOM 22 CE MET A 34 3.058 11.178 -2.853 1.00 0.00 C ATOM 0 H MET A 34 1.334 13.141 1.484 1.00 0.00 H new ATOM 0 HA MET A 34 -1.429 13.387 0.881 1.00 0.00 H new ATOM 0 HB2 MET A 34 -0.744 12.892 -1.399 1.00 0.00 H new ATOM 0 HB3 MET A 34 0.344 14.054 -0.665 1.00 0.00 H new ATOM 0 HG2 MET A 34 2.008 12.260 -0.278 1.00 0.00 H new ATOM 0 HG3 MET A 34 0.919 11.089 -0.995 1.00 0.00 H new ATOM 0 HE1 MET A 34 3.555 11.271 -3.818 1.00 0.00 H new ATOM 0 HE2 MET A 34 3.801 11.223 -2.056 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.533 10.224 -2.806 1.00 0.00 H new ATOM 32 N THR A 35 -2.412 11.120 0.719 1.00 0.00 N ATOM 33 CA THR A 35 -2.995 9.798 0.823 1.00 0.00 C ATOM 34 C THR A 35 -3.088 9.142 -0.542 1.00 0.00 C ATOM 35 O THR A 35 -3.685 9.674 -1.477 1.00 0.00 O ATOM 36 CB THR A 35 -4.379 9.820 1.511 1.00 0.00 C ATOM 37 OG1 THR A 35 -5.128 10.975 1.107 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.234 9.812 3.023 1.00 0.00 C ATOM 0 H THR A 35 -3.080 11.877 0.571 1.00 0.00 H new ATOM 0 HA THR A 35 -2.331 9.206 1.453 1.00 0.00 H new ATOM 0 HB THR A 35 -4.915 8.922 1.204 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.001 10.970 1.551 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.222 9.828 3.483 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.704 8.912 3.333 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.672 10.691 3.339 1.00 0.00 H new ATOM 46 N VAL A 36 -2.466 7.980 -0.633 1.00 0.00 N ATOM 47 CA VAL A 36 -2.391 7.215 -1.861 1.00 0.00 C ATOM 48 C VAL A 36 -2.891 5.794 -1.602 1.00 0.00 C ATOM 49 O VAL A 36 -2.906 5.330 -0.454 1.00 0.00 O ATOM 50 CB VAL A 36 -0.937 7.173 -2.439 1.00 0.00 C ATOM 51 CG1 VAL A 36 -0.463 8.554 -2.881 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.055 6.592 -1.435 1.00 0.00 C ATOM 0 H VAL A 36 -1.993 7.537 0.155 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.021 7.706 -2.603 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.975 6.521 -3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.550 8.482 -3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.128 8.936 -3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.472 9.232 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.052 6.580 -1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.063 7.206 -0.534 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.241 5.575 -1.178 1.00 0.00 H new ATOM 62 N ASP A 37 -3.318 5.120 -2.649 1.00 0.00 N ATOM 63 CA ASP A 37 -3.775 3.750 -2.528 1.00 0.00 C ATOM 64 C ASP A 37 -2.716 2.773 -3.035 1.00 0.00 C ATOM 65 O ASP A 37 -2.216 2.877 -4.162 1.00 0.00 O ATOM 66 CB ASP A 37 -5.131 3.562 -3.230 1.00 0.00 C ATOM 67 CG ASP A 37 -5.173 4.026 -4.683 1.00 0.00 C ATOM 68 OD1 ASP A 37 -5.399 5.229 -4.931 1.00 0.00 O ATOM 69 OD2 ASP A 37 -5.011 3.176 -5.578 1.00 0.00 O ATOM 0 H ASP A 37 -3.359 5.498 -3.595 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.929 3.528 -1.472 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.399 2.506 -3.193 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.892 4.104 -2.669 1.00 0.00 H new ATOM 74 N ILE A 38 -2.346 1.852 -2.159 1.00 0.00 N ATOM 75 CA ILE A 38 -1.336 0.842 -2.448 1.00 0.00 C ATOM 76 C ILE A 38 -1.922 -0.557 -2.298 1.00 0.00 C ATOM 77 O ILE A 38 -2.570 -0.853 -1.297 1.00 0.00 O ATOM 78 CB ILE A 38 -0.098 0.976 -1.520 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.527 1.198 -0.055 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.807 2.100 -2.002 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.513 0.812 0.961 1.00 0.00 C ATOM 0 H ILE A 38 -2.740 1.783 -1.221 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.013 1.001 -3.477 1.00 0.00 H new ATOM 0 HB ILE A 38 0.465 0.043 -1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.779 2.250 0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.435 0.625 0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.670 2.181 -1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.145 1.885 -3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.255 3.040 -1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.129 1.000 1.964 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.749 -0.247 0.856 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.415 1.403 0.801 1.00 0.00 H new ATOM 93 N LEU A 39 -1.656 -1.423 -3.262 1.00 0.00 N ATOM 94 CA LEU A 39 -2.260 -2.748 -3.304 1.00 0.00 C ATOM 95 C LEU A 39 -1.194 -3.799 -2.988 1.00 0.00 C ATOM 96 O LEU A 39 -0.193 -3.897 -3.678 1.00 0.00 O ATOM 97 CB LEU A 39 -2.876 -2.981 -4.705 1.00 0.00 C ATOM 98 CG LEU A 39 -4.160 -3.840 -4.792 1.00 0.00 C ATOM 99 CD1 LEU A 39 -4.693 -3.811 -6.212 1.00 0.00 C ATOM 100 CD2 LEU A 39 -3.935 -5.287 -4.369 1.00 0.00 C ATOM 0 H LEU A 39 -1.019 -1.230 -4.035 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.053 -2.828 -2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -3.094 -2.006 -5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.117 -3.448 -5.332 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.881 -3.408 -4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.598 -4.416 -6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.924 -2.783 -6.493 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.941 -4.213 -6.891 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.871 -5.840 -4.451 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.186 -5.743 -5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.587 -5.314 -3.336 1.00 0.00 H new ATOM 112 N CYS A 40 -1.446 -4.574 -1.935 1.00 0.00 N ATOM 113 CA CYS A 40 -0.503 -5.577 -1.426 1.00 0.00 C ATOM 114 C CYS A 40 -0.250 -6.711 -2.398 1.00 0.00 C ATOM 115 O CYS A 40 -1.150 -7.144 -3.118 1.00 0.00 O ATOM 116 CB CYS A 40 -1.055 -6.200 -0.163 1.00 0.00 C ATOM 117 SG CYS A 40 -0.057 -5.978 1.332 1.00 0.00 S ATOM 0 H CYS A 40 -2.316 -4.526 -1.405 1.00 0.00 H new ATOM 0 HA CYS A 40 0.433 -5.046 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.046 -5.785 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.184 -7.269 -0.335 1.00 0.00 H new ATOM 122 N ASN A 41 0.972 -7.213 -2.378 1.00 0.00 N ATOM 123 CA ASN A 41 1.312 -8.401 -3.139 1.00 0.00 C ATOM 124 C ASN A 41 1.119 -9.658 -2.287 1.00 0.00 C ATOM 125 O ASN A 41 0.948 -10.752 -2.817 1.00 0.00 O ATOM 126 CB ASN A 41 2.758 -8.349 -3.652 1.00 0.00 C ATOM 127 CG ASN A 41 3.022 -7.254 -4.679 1.00 0.00 C ATOM 128 OD1 ASN A 41 2.524 -6.129 -4.583 1.00 0.00 O ATOM 129 ND2 ASN A 41 3.798 -7.589 -5.696 1.00 0.00 N ATOM 0 H ASN A 41 1.745 -6.816 -1.843 1.00 0.00 H new ATOM 0 HA ASN A 41 0.643 -8.437 -3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.427 -8.204 -2.804 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.009 -9.313 -4.094 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.000 -6.909 -6.429 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.195 -8.527 -5.747 1.00 0.00 H new ATOM 136 N ASP A 42 1.146 -9.493 -0.956 1.00 0.00 N ATOM 137 CA ASP A 42 1.063 -10.628 -0.034 1.00 0.00 C ATOM 138 C ASP A 42 -0.390 -10.948 0.381 1.00 0.00 C ATOM 139 O ASP A 42 -0.835 -12.080 0.214 1.00 0.00 O ATOM 140 CB ASP A 42 1.965 -10.410 1.204 1.00 0.00 C ATOM 141 CG ASP A 42 1.751 -9.078 1.905 1.00 0.00 C ATOM 142 OD1 ASP A 42 0.897 -9.006 2.803 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.415 -8.095 1.540 1.00 0.00 O ATOM 0 H ASP A 42 1.225 -8.585 -0.498 1.00 0.00 H new ATOM 0 HA ASP A 42 1.433 -11.499 -0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.786 -11.215 1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.008 -10.482 0.897 1.00 0.00 H new ATOM 148 N CYS A 43 -1.120 -9.954 0.903 1.00 0.00 N ATOM 149 CA CYS A 43 -2.488 -10.180 1.381 1.00 0.00 C ATOM 150 C CYS A 43 -3.513 -9.799 0.308 1.00 0.00 C ATOM 151 O CYS A 43 -4.716 -9.969 0.513 1.00 0.00 O ATOM 152 CB CYS A 43 -2.749 -9.442 2.723 1.00 0.00 C ATOM 153 SG CYS A 43 -3.106 -7.648 2.650 1.00 0.00 S ATOM 0 H CYS A 43 -0.789 -8.994 1.004 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.604 -11.246 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.588 -9.931 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.876 -9.585 3.360 1.00 0.00 H new ATOM 158 N ASN A 44 -2.999 -9.300 -0.842 1.00 0.00 N ATOM 159 CA ASN A 44 -3.787 -8.914 -2.031 1.00 0.00 C ATOM 160 C ASN A 44 -4.913 -7.908 -1.738 1.00 0.00 C ATOM 161 O ASN A 44 -5.938 -7.879 -2.424 1.00 0.00 O ATOM 162 CB ASN A 44 -4.339 -10.162 -2.730 1.00 0.00 C ATOM 163 CG ASN A 44 -3.267 -10.968 -3.438 1.00 0.00 C ATOM 164 OD1 ASN A 44 -2.128 -11.079 -2.988 1.00 0.00 O ATOM 165 ND2 ASN A 44 -3.629 -11.509 -4.569 1.00 0.00 N ATOM 0 H ASN A 44 -1.998 -9.152 -0.969 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.097 -8.394 -2.696 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.835 -10.795 -1.994 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.097 -9.861 -3.453 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.957 -12.048 -5.115 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.584 -11.393 -4.907 1.00 0.00 H new ATOM 172 N GLY A 45 -4.693 -7.058 -0.746 1.00 0.00 N ATOM 173 CA GLY A 45 -5.664 -6.046 -0.397 1.00 0.00 C ATOM 174 C GLY A 45 -5.043 -4.676 -0.380 1.00 0.00 C ATOM 175 O GLY A 45 -3.878 -4.531 0.007 1.00 0.00 O ATOM 0 H GLY A 45 -3.850 -7.053 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.486 -6.066 -1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.088 -6.268 0.582 1.00 0.00 H new ATOM 179 N ARG A 46 -5.800 -3.672 -0.795 1.00 0.00 N ATOM 180 CA ARG A 46 -5.264 -2.329 -0.867 1.00 0.00 C ATOM 181 C ARG A 46 -5.624 -1.505 0.369 1.00 0.00 C ATOM 182 O ARG A 46 -6.664 -1.709 0.999 1.00 0.00 O ATOM 183 CB ARG A 46 -5.681 -1.615 -2.162 1.00 0.00 C ATOM 184 CG ARG A 46 -7.126 -1.176 -2.254 1.00 0.00 C ATOM 185 CD ARG A 46 -7.367 -0.478 -3.573 1.00 0.00 C ATOM 186 NE ARG A 46 -8.607 0.292 -3.587 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.762 1.435 -4.253 1.00 0.00 C ATOM 188 NH1 ARG A 46 -7.770 1.917 -4.987 1.00 0.00 N ATOM 189 NH2 ARG A 46 -9.905 2.090 -4.199 1.00 0.00 N ATOM 0 H ARG A 46 -6.774 -3.763 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.178 -2.423 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.049 -0.736 -2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.472 -2.279 -3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.784 -2.040 -2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.365 -0.506 -1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.530 0.187 -3.786 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.396 -1.220 -4.371 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.401 -0.066 -3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.885 1.413 -5.043 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.891 2.792 -5.496 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.678 1.722 -3.644 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.016 2.965 -4.712 1.00 0.00 H new ATOM 203 N SER A 47 -4.722 -0.605 0.715 1.00 0.00 N ATOM 204 CA SER A 47 -4.916 0.313 1.819 1.00 0.00 C ATOM 205 C SER A 47 -4.715 1.736 1.327 1.00 0.00 C ATOM 206 O SER A 47 -3.813 1.997 0.529 1.00 0.00 O ATOM 207 CB SER A 47 -3.922 0.016 2.950 1.00 0.00 C ATOM 208 OG SER A 47 -4.063 -1.314 3.423 1.00 0.00 O ATOM 0 H SER A 47 -3.830 -0.491 0.234 1.00 0.00 H new ATOM 0 HA SER A 47 -5.928 0.192 2.205 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.904 0.171 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.082 0.715 3.771 1.00 0.00 H new ATOM 0 HG SER A 47 -3.243 -1.816 3.236 1.00 0.00 H new ATOM 214 N THR A 48 -5.564 2.643 1.778 1.00 0.00 N ATOM 215 CA THR A 48 -5.366 4.048 1.493 1.00 0.00 C ATOM 216 C THR A 48 -4.708 4.685 2.706 1.00 0.00 C ATOM 217 O THR A 48 -5.337 4.846 3.754 1.00 0.00 O ATOM 218 CB THR A 48 -6.698 4.755 1.164 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.420 3.975 0.202 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.456 6.156 0.604 1.00 0.00 C ATOM 0 H THR A 48 -6.390 2.432 2.338 1.00 0.00 H new ATOM 0 HA THR A 48 -4.729 4.153 0.615 1.00 0.00 H new ATOM 0 HB THR A 48 -7.275 4.850 2.084 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.268 4.419 -0.009 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.412 6.629 0.382 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.918 6.754 1.339 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.865 6.086 -0.309 1.00 0.00 H new ATOM 228 N VAL A 49 -3.437 5.017 2.553 1.00 0.00 N ATOM 229 CA VAL A 49 -2.615 5.497 3.658 1.00 0.00 C ATOM 230 C VAL A 49 -1.841 6.734 3.241 1.00 0.00 C ATOM 231 O VAL A 49 -1.799 7.080 2.060 1.00 0.00 O ATOM 232 CB VAL A 49 -1.613 4.412 4.169 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.340 3.294 4.903 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.776 3.834 3.025 1.00 0.00 C ATOM 0 H VAL A 49 -2.944 4.963 1.662 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.295 5.738 4.475 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.938 4.905 4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.617 2.554 5.247 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.872 3.707 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.052 2.819 4.228 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.091 3.083 3.419 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.435 3.374 2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.205 4.633 2.552 1.00 0.00 H new ATOM 244 N GLN A 50 -1.233 7.390 4.219 1.00 0.00 N ATOM 245 CA GLN A 50 -0.362 8.528 3.962 1.00 0.00 C ATOM 246 C GLN A 50 0.973 8.047 3.402 1.00 0.00 C ATOM 247 O GLN A 50 1.386 6.911 3.660 1.00 0.00 O ATOM 248 CB GLN A 50 -0.130 9.331 5.240 1.00 0.00 C ATOM 249 CG GLN A 50 -1.381 9.998 5.796 1.00 0.00 C ATOM 250 CD GLN A 50 -1.096 10.958 6.946 1.00 0.00 C ATOM 251 OE1 GLN A 50 -0.039 10.707 7.701 1.00 0.00 O flip ATOM 252 NE2 GLN A 50 -1.817 11.928 7.144 1.00 0.00 N flip ATOM 0 H GLN A 50 -1.328 7.151 5.206 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.847 9.174 3.231 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.284 8.669 6.001 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.619 10.098 5.043 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.881 10.542 4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.073 9.228 6.138 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.625 12.094 6.544 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.610 12.570 7.909 1.00 0.00 H new ATOM 261 N PHE A 51 1.630 8.911 2.625 1.00 0.00 N ATOM 262 CA PHE A 51 2.923 8.597 2.029 1.00 0.00 C ATOM 263 C PHE A 51 4.010 8.580 3.095 1.00 0.00 C ATOM 264 O PHE A 51 4.504 9.617 3.536 1.00 0.00 O ATOM 265 CB PHE A 51 3.273 9.591 0.908 1.00 0.00 C ATOM 266 CG PHE A 51 4.542 9.262 0.162 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.626 8.125 -0.625 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.650 10.091 0.247 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.786 7.823 -1.308 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.812 9.794 -0.434 1.00 0.00 C ATOM 271 CZ PHE A 51 6.879 8.658 -1.215 1.00 0.00 C ATOM 0 H PHE A 51 1.281 9.841 2.395 1.00 0.00 H new ATOM 0 HA PHE A 51 2.859 7.604 1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.447 9.626 0.198 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.366 10.588 1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.773 7.467 -0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.603 10.982 0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.838 6.932 -1.916 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.667 10.449 -0.356 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.786 8.424 -1.752 1.00 0.00 H new ATOM 281 N HIS A 52 4.324 7.377 3.532 1.00 0.00 N ATOM 282 CA HIS A 52 5.373 7.141 4.485 1.00 0.00 C ATOM 283 C HIS A 52 6.633 6.791 3.711 1.00 0.00 C ATOM 284 O HIS A 52 6.676 5.790 2.991 1.00 0.00 O ATOM 285 CB HIS A 52 4.962 6.020 5.455 1.00 0.00 C ATOM 286 CG HIS A 52 5.761 5.978 6.722 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.457 4.868 7.136 1.00 0.00 N ATOM 288 CD2 HIS A 52 5.953 6.916 7.677 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.041 5.118 8.290 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.755 6.354 8.640 1.00 0.00 N ATOM 0 H HIS A 52 3.847 6.529 3.227 1.00 0.00 H new ATOM 0 HA HIS A 52 5.561 8.028 5.090 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.909 6.142 5.707 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.059 5.061 4.946 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.513 3.986 6.628 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.551 7.918 7.682 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.651 4.427 8.853 1.00 0.00 H new ATOM 299 N ILE A 53 7.633 7.648 3.866 1.00 0.00 N ATOM 300 CA ILE A 53 8.918 7.549 3.161 1.00 0.00 C ATOM 301 C ILE A 53 9.702 6.315 3.646 1.00 0.00 C ATOM 302 O ILE A 53 10.462 5.704 2.894 1.00 0.00 O ATOM 303 CB ILE A 53 9.758 8.870 3.357 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.043 10.089 2.738 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.167 8.775 2.768 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.086 10.819 3.665 1.00 0.00 C ATOM 0 H ILE A 53 7.580 8.449 4.495 1.00 0.00 H new ATOM 0 HA ILE A 53 8.725 7.429 2.095 1.00 0.00 H new ATOM 0 HB ILE A 53 9.847 8.999 4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.798 10.795 2.392 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.490 9.758 1.859 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.695 9.714 2.934 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.710 7.963 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.102 8.580 1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.636 11.659 3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 53 7.303 10.135 3.992 1.00 0.00 H new ATOM 0 HD13 ILE A 53 8.631 11.188 4.533 1.00 0.00 H new ATOM 318 N LEU A 54 9.451 5.915 4.890 1.00 0.00 N ATOM 319 CA LEU A 54 10.127 4.769 5.492 1.00 0.00 C ATOM 320 C LEU A 54 9.341 3.455 5.301 1.00 0.00 C ATOM 321 O LEU A 54 9.680 2.435 5.908 1.00 0.00 O ATOM 322 CB LEU A 54 10.349 5.039 6.985 1.00 0.00 C ATOM 323 CG LEU A 54 11.085 6.340 7.318 1.00 0.00 C ATOM 324 CD1 LEU A 54 11.096 6.568 8.817 1.00 0.00 C ATOM 325 CD2 LEU A 54 12.508 6.320 6.771 1.00 0.00 C ATOM 0 H LEU A 54 8.778 6.372 5.505 1.00 0.00 H new ATOM 0 HA LEU A 54 11.084 4.643 4.986 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.379 5.054 7.482 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.911 4.206 7.407 1.00 0.00 H new ATOM 0 HG LEU A 54 10.553 7.163 6.841 1.00 0.00 H new ATOM 0 HD11 LEU A 54 11.622 7.496 9.040 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.071 6.635 9.182 1.00 0.00 H new ATOM 0 HD13 LEU A 54 11.602 5.737 9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 54 13.007 7.256 7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 54 13.056 5.487 7.212 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.480 6.203 5.688 1.00 0.00 H new ATOM 337 N GLY A 55 8.308 3.477 4.456 1.00 0.00 N ATOM 338 CA GLY A 55 7.542 2.272 4.177 1.00 0.00 C ATOM 339 C GLY A 55 6.072 2.433 4.491 1.00 0.00 C ATOM 340 O GLY A 55 5.692 2.501 5.661 1.00 0.00 O ATOM 0 H GLY A 55 7.989 4.309 3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.659 2.007 3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.946 1.445 4.761 1.00 0.00 H new ATOM 344 N MET A 56 5.252 2.507 3.443 1.00 0.00 N ATOM 345 CA MET A 56 3.803 2.672 3.584 1.00 0.00 C ATOM 346 C MET A 56 3.148 1.406 4.125 1.00 0.00 C ATOM 347 O MET A 56 3.197 0.337 3.499 1.00 0.00 O ATOM 348 CB MET A 56 3.170 3.079 2.249 1.00 0.00 C ATOM 349 CG MET A 56 3.439 4.526 1.884 1.00 0.00 C ATOM 350 SD MET A 56 2.720 5.029 0.313 1.00 0.00 S ATOM 351 CE MET A 56 3.753 4.149 -0.854 1.00 0.00 C ATOM 0 H MET A 56 5.570 2.455 2.475 1.00 0.00 H new ATOM 0 HA MET A 56 3.631 3.470 4.306 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.554 2.433 1.459 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.093 2.916 2.299 1.00 0.00 H new ATOM 0 HG2 MET A 56 3.048 5.168 2.673 1.00 0.00 H new ATOM 0 HG3 MET A 56 4.516 4.687 1.847 1.00 0.00 H new ATOM 0 HE1 MET A 56 3.445 4.395 -1.870 1.00 0.00 H new ATOM 0 HE2 MET A 56 4.794 4.440 -0.710 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.650 3.076 -0.693 1.00 0.00 H new ATOM 361 N LYS A 57 2.530 1.545 5.294 1.00 0.00 N ATOM 362 CA LYS A 57 2.015 0.407 6.036 1.00 0.00 C ATOM 363 C LYS A 57 0.573 0.099 5.660 1.00 0.00 C ATOM 364 O LYS A 57 -0.341 0.878 5.922 1.00 0.00 O ATOM 365 CB LYS A 57 2.120 0.664 7.543 1.00 0.00 C ATOM 366 CG LYS A 57 1.757 -0.543 8.410 1.00 0.00 C ATOM 367 CD LYS A 57 1.765 -0.209 9.896 1.00 0.00 C ATOM 368 CE LYS A 57 3.143 0.232 10.374 1.00 0.00 C ATOM 369 NZ LYS A 57 3.168 0.515 11.828 1.00 0.00 N ATOM 0 H LYS A 57 2.374 2.445 5.748 1.00 0.00 H new ATOM 0 HA LYS A 57 2.622 -0.460 5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.139 0.973 7.778 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.466 1.496 7.805 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.770 -0.907 8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.462 -1.351 8.218 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.042 0.583 10.094 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.446 -1.082 10.466 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.871 -0.546 10.145 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.447 1.124 9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.125 0.811 12.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.493 1.276 12.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.904 -0.343 12.353 1.00 0.00 H new ATOM 383 N CYS A 58 0.409 -1.041 5.013 1.00 0.00 N ATOM 384 CA CYS A 58 -0.892 -1.657 4.801 1.00 0.00 C ATOM 385 C CYS A 58 -1.493 -2.060 6.143 1.00 0.00 C ATOM 386 O CYS A 58 -0.915 -2.864 6.856 1.00 0.00 O ATOM 387 CB CYS A 58 -0.694 -2.874 3.900 1.00 0.00 C ATOM 388 SG CYS A 58 -2.060 -4.064 3.811 1.00 0.00 S ATOM 0 H CYS A 58 1.183 -1.572 4.615 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.581 -0.959 4.324 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.489 -2.518 2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.196 -3.405 4.238 1.00 0.00 H new ATOM 393 N LYS A 59 -2.665 -1.515 6.474 1.00 0.00 N ATOM 394 CA LYS A 59 -3.283 -1.739 7.798 1.00 0.00 C ATOM 395 C LYS A 59 -4.133 -3.013 7.841 1.00 0.00 C ATOM 396 O LYS A 59 -4.946 -3.209 8.747 1.00 0.00 O ATOM 397 CB LYS A 59 -4.130 -0.528 8.203 1.00 0.00 C ATOM 398 CG LYS A 59 -3.318 0.748 8.386 1.00 0.00 C ATOM 399 CD LYS A 59 -4.158 1.894 8.940 1.00 0.00 C ATOM 400 CE LYS A 59 -4.633 1.614 10.365 1.00 0.00 C ATOM 401 NZ LYS A 59 -5.339 2.778 10.956 1.00 0.00 N ATOM 0 H LYS A 59 -3.209 -0.917 5.852 1.00 0.00 H new ATOM 0 HA LYS A 59 -2.469 -1.869 8.511 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.893 -0.358 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.651 -0.754 9.133 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -2.485 0.552 9.061 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.890 1.044 7.428 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.572 2.813 8.926 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.021 2.057 8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.298 0.750 10.362 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.777 1.355 10.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -5.644 2.545 11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.697 3.596 10.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -6.171 3.010 10.377 1.00 0.00 H new ATOM 415 N ILE A 60 -3.914 -3.880 6.864 1.00 0.00 N ATOM 416 CA ILE A 60 -4.580 -5.176 6.784 1.00 0.00 C ATOM 417 C ILE A 60 -3.644 -6.282 7.305 1.00 0.00 C ATOM 418 O ILE A 60 -4.098 -7.270 7.886 1.00 0.00 O ATOM 419 CB ILE A 60 -5.003 -5.490 5.315 1.00 0.00 C ATOM 420 CG1 ILE A 60 -5.674 -4.263 4.673 1.00 0.00 C ATOM 421 CG2 ILE A 60 -5.954 -6.688 5.259 1.00 0.00 C ATOM 422 CD1 ILE A 60 -5.866 -4.377 3.176 1.00 0.00 C ATOM 0 H ILE A 60 -3.264 -3.705 6.097 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.476 -5.141 7.403 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.101 -5.738 4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.645 -4.106 5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.071 -3.380 4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.232 -6.884 4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.458 -7.566 5.674 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.850 -6.469 5.840 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.345 -3.473 2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.897 -4.502 2.693 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.495 -5.239 2.954 1.00 0.00 H new ATOM 434 N CYS A 61 -2.329 -6.095 7.131 1.00 0.00 N ATOM 435 CA CYS A 61 -1.355 -7.128 7.517 1.00 0.00 C ATOM 436 C CYS A 61 -0.077 -6.546 8.151 1.00 0.00 C ATOM 437 O CYS A 61 0.759 -7.314 8.619 1.00 0.00 O ATOM 438 CB CYS A 61 -0.979 -7.987 6.300 1.00 0.00 C ATOM 439 SG CYS A 61 -0.075 -7.078 5.003 1.00 0.00 S ATOM 0 H CYS A 61 -1.918 -5.251 6.731 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.841 -7.742 8.275 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.368 -8.826 6.635 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -1.888 -8.406 5.869 1.00 0.00 H new ATOM 444 N GLU A 62 0.071 -5.193 8.125 1.00 0.00 N ATOM 445 CA GLU A 62 1.230 -4.439 8.698 1.00 0.00 C ATOM 446 C GLU A 62 2.512 -4.603 7.869 1.00 0.00 C ATOM 447 O GLU A 62 3.617 -4.332 8.351 1.00 0.00 O ATOM 448 CB GLU A 62 1.517 -4.800 10.168 1.00 0.00 C ATOM 449 CG GLU A 62 0.422 -4.398 11.140 1.00 0.00 C ATOM 450 CD GLU A 62 0.721 -4.851 12.552 1.00 0.00 C ATOM 451 OE1 GLU A 62 0.699 -6.067 12.813 1.00 0.00 O ATOM 452 OE2 GLU A 62 0.988 -3.987 13.406 1.00 0.00 O ATOM 0 H GLU A 62 -0.624 -4.581 7.698 1.00 0.00 H new ATOM 0 HA GLU A 62 0.925 -3.393 8.659 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.673 -5.876 10.241 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.448 -4.322 10.471 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.304 -3.315 11.125 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.526 -4.827 10.815 1.00 0.00 H new ATOM 459 N SER A 63 2.360 -4.986 6.606 1.00 0.00 N ATOM 460 CA SER A 63 3.500 -5.156 5.720 1.00 0.00 C ATOM 461 C SER A 63 3.542 -4.028 4.696 1.00 0.00 C ATOM 462 O SER A 63 2.500 -3.527 4.259 1.00 0.00 O ATOM 463 CB SER A 63 3.447 -6.524 5.024 1.00 0.00 C ATOM 464 OG SER A 63 4.583 -6.731 4.205 1.00 0.00 O ATOM 0 H SER A 63 1.457 -5.184 6.175 1.00 0.00 H new ATOM 0 HA SER A 63 4.413 -5.117 6.315 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.388 -7.313 5.773 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.543 -6.591 4.419 1.00 0.00 H new ATOM 0 HG SER A 63 4.522 -7.610 3.777 1.00 0.00 H new ATOM 470 N TYR A 64 4.757 -3.633 4.332 1.00 0.00 N ATOM 471 CA TYR A 64 4.974 -2.572 3.358 1.00 0.00 C ATOM 472 C TYR A 64 5.225 -3.140 1.952 1.00 0.00 C ATOM 473 O TYR A 64 5.546 -2.393 1.024 1.00 0.00 O ATOM 474 CB TYR A 64 6.133 -1.649 3.805 1.00 0.00 C ATOM 475 CG TYR A 64 7.470 -2.339 4.051 1.00 0.00 C ATOM 476 CD1 TYR A 64 7.778 -2.885 5.293 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.423 -2.438 3.043 1.00 0.00 C ATOM 478 CE1 TYR A 64 8.992 -3.505 5.520 1.00 0.00 C ATOM 479 CE2 TYR A 64 9.637 -3.057 3.263 1.00 0.00 C ATOM 480 CZ TYR A 64 9.917 -3.591 4.499 1.00 0.00 C ATOM 481 OH TYR A 64 11.120 -4.224 4.716 1.00 0.00 O ATOM 0 H TYR A 64 5.616 -4.038 4.703 1.00 0.00 H new ATOM 0 HA TYR A 64 4.064 -1.974 3.307 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.276 -0.881 3.044 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.834 -1.139 4.721 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.056 -2.823 6.094 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.209 -2.023 2.069 1.00 0.00 H new ATOM 0 HE1 TYR A 64 9.216 -3.920 6.492 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.364 -3.122 2.467 1.00 0.00 H new ATOM 0 HH TYR A 64 11.656 -4.198 3.896 1.00 0.00 H new ATOM 491 N ASN A 65 5.061 -4.464 1.805 1.00 0.00 N ATOM 492 CA ASN A 65 5.202 -5.143 0.514 1.00 0.00 C ATOM 493 C ASN A 65 3.938 -4.914 -0.319 1.00 0.00 C ATOM 494 O ASN A 65 2.957 -5.669 -0.245 1.00 0.00 O ATOM 495 CB ASN A 65 5.480 -6.649 0.716 1.00 0.00 C ATOM 496 CG ASN A 65 5.929 -7.396 -0.547 1.00 0.00 C ATOM 497 OD1 ASN A 65 5.549 -7.076 -1.675 1.00 0.00 O ATOM 498 ND2 ASN A 65 6.760 -8.405 -0.356 1.00 0.00 N ATOM 0 H ASN A 65 4.828 -5.089 2.577 1.00 0.00 H new ATOM 0 HA ASN A 65 6.054 -4.727 -0.023 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.248 -6.763 1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.576 -7.123 1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 65 7.103 -8.941 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 65 7.058 -8.648 0.589 1.00 0.00 H new ATOM 505 N THR A 66 3.969 -3.835 -1.080 1.00 0.00 N ATOM 506 CA THR A 66 2.827 -3.369 -1.840 1.00 0.00 C ATOM 507 C THR A 66 3.278 -2.851 -3.198 1.00 0.00 C ATOM 508 O THR A 66 4.471 -2.698 -3.453 1.00 0.00 O ATOM 509 CB THR A 66 2.076 -2.230 -1.093 1.00 0.00 C ATOM 510 OG1 THR A 66 3.015 -1.287 -0.566 1.00 0.00 O ATOM 511 CG2 THR A 66 1.203 -2.755 0.041 1.00 0.00 C ATOM 0 H THR A 66 4.799 -3.252 -1.188 1.00 0.00 H new ATOM 0 HA THR A 66 2.150 -4.214 -1.967 1.00 0.00 H new ATOM 0 HB THR A 66 1.423 -1.748 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.560 -0.437 -0.388 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.701 -1.920 0.530 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.458 -3.441 -0.361 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.825 -3.279 0.766 1.00 0.00 H new ATOM 519 N ALA A 67 2.325 -2.615 -4.067 1.00 0.00 N ATOM 520 CA ALA A 67 2.558 -1.949 -5.329 1.00 0.00 C ATOM 521 C ALA A 67 1.604 -0.774 -5.431 1.00 0.00 C ATOM 522 O ALA A 67 0.418 -0.927 -5.144 1.00 0.00 O ATOM 523 CB ALA A 67 2.354 -2.919 -6.488 1.00 0.00 C ATOM 0 H ALA A 67 1.352 -2.883 -3.917 1.00 0.00 H new ATOM 0 HA ALA A 67 3.586 -1.591 -5.380 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.533 -2.402 -7.431 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.051 -3.752 -6.393 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.332 -3.297 -6.470 1.00 0.00 H new ATOM 529 N GLN A 68 2.114 0.395 -5.807 1.00 0.00 N ATOM 530 CA GLN A 68 1.288 1.595 -5.896 1.00 0.00 C ATOM 531 C GLN A 68 0.318 1.479 -7.075 1.00 0.00 C ATOM 532 O GLN A 68 0.736 1.345 -8.229 1.00 0.00 O ATOM 533 CB GLN A 68 2.158 2.849 -6.024 1.00 0.00 C ATOM 534 CG GLN A 68 1.366 4.155 -5.997 1.00 0.00 C ATOM 535 CD GLN A 68 2.234 5.386 -6.160 1.00 0.00 C ATOM 536 OE1 GLN A 68 3.282 5.355 -6.811 1.00 0.00 O ATOM 537 NE2 GLN A 68 1.796 6.491 -5.568 1.00 0.00 N ATOM 0 H GLN A 68 3.093 0.537 -6.055 1.00 0.00 H new ATOM 0 HA GLN A 68 0.708 1.687 -4.978 1.00 0.00 H new ATOM 0 HB2 GLN A 68 2.885 2.859 -5.212 1.00 0.00 H new ATOM 0 HB3 GLN A 68 2.721 2.796 -6.956 1.00 0.00 H new ATOM 0 HG2 GLN A 68 0.621 4.136 -6.792 1.00 0.00 H new ATOM 0 HG3 GLN A 68 0.824 4.224 -5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 68 0.924 6.475 -5.039 1.00 0.00 H new ATOM 0 HE22 GLN A 68 2.331 7.356 -5.643 1.00 0.00 H new ATOM 546 N ALA A 69 -0.972 1.519 -6.755 1.00 0.00 N ATOM 547 CA ALA A 69 -2.026 1.283 -7.727 1.00 0.00 C ATOM 548 C ALA A 69 -2.355 2.559 -8.505 1.00 0.00 C ATOM 549 O ALA A 69 -2.157 3.673 -8.009 1.00 0.00 O ATOM 550 CB ALA A 69 -3.260 0.736 -7.020 1.00 0.00 C ATOM 0 H ALA A 69 -1.312 1.716 -5.814 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.679 0.545 -8.450 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.050 0.560 -7.750 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.009 -0.201 -6.523 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.605 1.458 -6.280 1.00 0.00 H new ATOM 556 N GLY A 70 -2.838 2.384 -9.734 1.00 0.00 N ATOM 557 CA GLY A 70 -3.192 3.517 -10.573 1.00 0.00 C ATOM 558 C GLY A 70 -2.295 3.647 -11.782 1.00 0.00 C ATOM 559 O GLY A 70 -2.317 2.795 -12.670 1.00 0.00 O ATOM 0 H GLY A 70 -2.991 1.472 -10.165 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.226 3.412 -10.902 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.136 4.432 -9.984 1.00 0.00 H new ATOM 563 N GLY A 71 -1.490 4.706 -11.803 1.00 0.00 N ATOM 564 CA GLY A 71 -0.575 4.938 -12.913 1.00 0.00 C ATOM 565 C GLY A 71 -1.186 5.818 -13.979 1.00 0.00 C ATOM 566 O GLY A 71 -1.981 6.709 -13.673 1.00 0.00 O ATOM 0 H GLY A 71 -1.454 5.412 -11.068 1.00 0.00 H new ATOM 0 HA2 GLY A 71 0.337 5.403 -12.539 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -0.289 3.982 -13.352 1.00 0.00 H new ATOM 570 N ARG A 72 -0.825 5.575 -15.231 1.00 0.00 N ATOM 571 CA ARG A 72 -1.354 6.366 -16.327 1.00 0.00 C ATOM 572 C ARG A 72 -1.895 5.473 -17.439 1.00 0.00 C ATOM 573 O ARG A 72 -1.148 4.945 -18.263 1.00 0.00 O ATOM 574 CB ARG A 72 -0.285 7.332 -16.863 1.00 0.00 C ATOM 575 CG ARG A 72 -0.818 8.394 -17.823 1.00 0.00 C ATOM 576 CD ARG A 72 -1.880 9.269 -17.174 1.00 0.00 C ATOM 577 NE ARG A 72 -1.382 9.975 -15.989 1.00 0.00 N ATOM 578 CZ ARG A 72 -2.133 10.298 -14.928 1.00 0.00 C ATOM 579 NH1 ARG A 72 -3.409 9.936 -14.871 1.00 0.00 N ATOM 580 NH2 ARG A 72 -1.599 10.975 -13.925 1.00 0.00 N ATOM 0 H ARG A 72 -0.173 4.842 -15.509 1.00 0.00 H new ATOM 0 HA ARG A 72 -2.186 6.958 -15.946 1.00 0.00 H new ATOM 0 HB2 ARG A 72 0.193 7.830 -16.019 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.487 6.754 -17.372 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.007 9.019 -18.166 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -1.238 7.908 -18.704 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -2.240 9.997 -17.901 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -2.733 8.651 -16.893 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.397 10.238 -15.972 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -3.824 9.408 -15.639 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -3.974 10.186 -14.060 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -0.617 11.250 -13.961 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.169 11.222 -13.116 1.00 0.00 H new ATOM 594 N ARG A 73 -3.204 5.304 -17.434 1.00 0.00 N ATOM 595 CA ARG A 73 -3.900 4.615 -18.501 1.00 0.00 C ATOM 596 C ARG A 73 -4.885 5.603 -19.106 1.00 0.00 C ATOM 597 O ARG A 73 -5.977 5.819 -18.578 1.00 0.00 O ATOM 598 CB ARG A 73 -4.621 3.355 -17.966 1.00 0.00 C ATOM 599 CG ARG A 73 -4.974 2.281 -19.015 1.00 0.00 C ATOM 600 CD ARG A 73 -6.132 2.669 -19.942 1.00 0.00 C ATOM 601 NE ARG A 73 -7.321 3.090 -19.190 1.00 0.00 N ATOM 602 CZ ARG A 73 -8.380 3.728 -19.700 1.00 0.00 C ATOM 603 NH1 ARG A 73 -8.482 3.952 -21.005 1.00 0.00 N ATOM 604 NH2 ARG A 73 -9.346 4.136 -18.889 1.00 0.00 N ATOM 0 H ARG A 73 -3.814 5.641 -16.689 1.00 0.00 H new ATOM 0 HA ARG A 73 -3.198 4.270 -19.260 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -3.991 2.897 -17.204 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -5.541 3.669 -17.473 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -4.091 2.076 -19.620 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -5.230 1.355 -18.500 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -5.814 3.478 -20.600 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -6.387 1.821 -20.578 1.00 0.00 H new ATOM 0 HE ARG A 73 -7.341 2.877 -18.193 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -7.745 3.636 -21.636 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -9.297 4.440 -21.376 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -9.277 3.962 -17.886 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -10.158 4.624 -19.268 1.00 0.00 H new ATOM 618 N ILE A 74 -4.469 6.246 -20.178 1.00 0.00 N ATOM 619 CA ILE A 74 -5.330 7.163 -20.906 1.00 0.00 C ATOM 620 C ILE A 74 -5.268 6.857 -22.391 1.00 0.00 C ATOM 621 O ILE A 74 -4.263 6.329 -22.884 1.00 0.00 O ATOM 622 CB ILE A 74 -4.970 8.666 -20.675 1.00 0.00 C ATOM 623 CG1 ILE A 74 -3.462 8.922 -20.874 1.00 0.00 C ATOM 624 CG2 ILE A 74 -5.430 9.123 -19.295 1.00 0.00 C ATOM 625 CD1 ILE A 74 -3.075 10.390 -20.888 1.00 0.00 C ATOM 0 H ILE A 74 -3.532 6.151 -20.569 1.00 0.00 H new ATOM 0 HA ILE A 74 -6.338 7.012 -20.521 1.00 0.00 H new ATOM 0 HB ILE A 74 -5.500 9.256 -21.422 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -2.912 8.421 -20.078 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -3.149 8.467 -21.813 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -5.170 10.172 -19.154 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -6.510 9.003 -19.213 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -4.939 8.521 -18.530 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -1.998 10.481 -21.032 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -3.594 10.895 -21.702 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -3.354 10.849 -19.939 1.00 0.00 H new ATOM 637 N SER A 75 -6.342 7.171 -23.100 1.00 0.00 N ATOM 638 CA SER A 75 -6.349 7.069 -24.548 1.00 0.00 C ATOM 639 C SER A 75 -5.872 8.384 -25.157 1.00 0.00 C ATOM 640 O SER A 75 -6.669 9.202 -25.625 1.00 0.00 O ATOM 641 CB SER A 75 -7.745 6.701 -25.060 1.00 0.00 C ATOM 642 OG SER A 75 -8.193 5.478 -24.500 1.00 0.00 O ATOM 0 H SER A 75 -7.219 7.498 -22.694 1.00 0.00 H new ATOM 0 HA SER A 75 -5.667 6.275 -24.851 1.00 0.00 H new ATOM 0 HB2 SER A 75 -8.447 7.496 -24.811 1.00 0.00 H new ATOM 0 HB3 SER A 75 -7.727 6.621 -26.147 1.00 0.00 H new ATOM 0 HG SER A 75 -9.087 5.269 -24.843 1.00 0.00 H new ATOM 648 N LEU A 76 -4.561 8.601 -25.097 1.00 0.00 N ATOM 649 CA LEU A 76 -3.973 9.817 -25.617 1.00 0.00 C ATOM 650 C LEU A 76 -3.544 9.609 -27.060 1.00 0.00 C ATOM 651 O LEU A 76 -2.458 9.097 -27.344 1.00 0.00 O ATOM 652 CB LEU A 76 -2.793 10.288 -24.759 1.00 0.00 C ATOM 653 CG LEU A 76 -2.196 11.637 -25.173 1.00 0.00 C ATOM 654 CD1 LEU A 76 -3.225 12.751 -25.024 1.00 0.00 C ATOM 655 CD2 LEU A 76 -0.954 11.934 -24.357 1.00 0.00 C ATOM 0 H LEU A 76 -3.891 7.947 -24.692 1.00 0.00 H new ATOM 0 HA LEU A 76 -4.729 10.601 -25.581 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -3.120 10.354 -23.721 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -2.009 9.532 -24.798 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.912 11.583 -26.224 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -2.780 13.700 -25.323 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -4.086 12.538 -25.658 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -3.546 12.813 -23.984 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -0.540 12.895 -24.661 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -1.214 11.969 -23.299 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -0.214 11.151 -24.523 1.00 0.00 H new ATOM 667 N ASP A 77 -4.437 9.986 -27.950 1.00 0.00 N ATOM 668 CA ASP A 77 -4.216 9.907 -29.379 1.00 0.00 C ATOM 669 C ASP A 77 -5.133 10.923 -30.041 1.00 0.00 C ATOM 670 O ASP A 77 -6.338 10.696 -30.175 1.00 0.00 O ATOM 671 CB ASP A 77 -4.486 8.482 -29.901 1.00 0.00 C ATOM 672 CG ASP A 77 -4.056 8.289 -31.343 1.00 0.00 C ATOM 673 OD1 ASP A 77 -2.838 8.242 -31.609 1.00 0.00 O ATOM 674 OD2 ASP A 77 -4.937 8.165 -32.213 1.00 0.00 O ATOM 0 H ASP A 77 -5.351 10.362 -27.698 1.00 0.00 H new ATOM 0 HA ASP A 77 -3.176 10.132 -29.617 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.960 7.764 -29.271 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -5.550 8.264 -29.812 1.00 0.00 H new ATOM 679 N GLN A 78 -4.572 12.077 -30.366 1.00 0.00 N ATOM 680 CA GLN A 78 -5.340 13.161 -30.950 1.00 0.00 C ATOM 681 C GLN A 78 -4.737 13.591 -32.284 1.00 0.00 C ATOM 682 O GLN A 78 -3.688 14.243 -32.345 1.00 0.00 O ATOM 683 CB GLN A 78 -5.496 14.337 -29.959 1.00 0.00 C ATOM 684 CG GLN A 78 -4.217 14.792 -29.257 1.00 0.00 C ATOM 685 CD GLN A 78 -4.447 15.958 -28.311 1.00 0.00 C ATOM 686 OE1 GLN A 78 -5.342 16.782 -28.514 1.00 0.00 O ATOM 687 NE2 GLN A 78 -3.629 16.047 -27.275 1.00 0.00 N ATOM 0 H GLN A 78 -3.582 12.286 -30.234 1.00 0.00 H new ATOM 0 HA GLN A 78 -6.347 12.799 -31.157 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -5.914 15.187 -30.497 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -6.223 14.052 -29.199 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -3.797 13.955 -28.699 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -3.479 15.078 -30.006 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -2.900 15.347 -27.139 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -3.727 16.816 -26.612 1.00 0.00 H new ATOM 696 N GLN A 79 -5.395 13.168 -33.353 1.00 0.00 N ATOM 697 CA GLN A 79 -4.940 13.446 -34.705 1.00 0.00 C ATOM 698 C GLN A 79 -6.110 13.871 -35.598 1.00 0.00 C ATOM 699 O GLN A 79 -6.318 15.089 -35.730 1.00 0.00 O ATOM 700 CB GLN A 79 -4.164 12.248 -35.297 1.00 0.00 C ATOM 701 CG GLN A 79 -4.729 10.862 -34.966 1.00 0.00 C ATOM 702 CD GLN A 79 -3.938 9.736 -35.607 1.00 0.00 C ATOM 703 OE1 GLN A 79 -3.380 9.887 -36.697 1.00 0.00 O ATOM 704 NE2 GLN A 79 -3.869 8.599 -34.933 1.00 0.00 N ATOM 705 OXT GLN A 79 -6.827 13.000 -36.130 1.00 0.00 O ATOM 0 H GLN A 79 -6.257 12.624 -33.307 1.00 0.00 H new ATOM 0 HA GLN A 79 -4.243 14.283 -34.662 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -4.133 12.358 -36.381 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -3.134 12.295 -34.943 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -4.735 10.726 -33.885 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -5.765 10.808 -35.300 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -4.343 8.509 -34.034 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -3.342 7.812 -35.312 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.338 -6.213 3.233 1.00 0.00 ZN