USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 43 THR OG1 : rot 31:sc= 0.353 USER MOD Set 2.1: A 10 TYR OH : rot -120:sc= 1.01 USER MOD Set 2.2: A 19 SER OG : rot 127:sc= 0.877 USER MOD Set 3.1: A 9 THR OG1 : rot 150:sc= 0.811 USER MOD Set 3.2: A 27 LYS NZ :NH3+ 154:sc= 0.933 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -171:sc=-0.00538 (180deg=-0.153) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0764) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.022 X(o=-0.022,f=-0.056) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.161 K(o=0.16,f=-3.2!) USER MOD Single : A 23 HIS : no HE2:sc= -12.2! C(o=-12!,f=-9.4!) USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= 1 (180deg=0.343) USER MOD Single : A 26 ASN : amide:sc= -0.475 X(o=-0.48,f=-0.069) USER MOD Single : A 29 HIS : no HD1:sc= -0.0562 X(o=-0.056,f=-0.056) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -3.63! K(o=-3.6!,f=-0.19) USER MOD Single : A 37 ASN : amide:sc= -0.941 K(o=-0.94,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -123:sc= 0.131 (180deg=-0.163) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.246 K(o=-0.25,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.327 -6.604 12.799 1.00 0.00 N ATOM 2 CA LYS A 1 -10.748 -5.243 13.250 1.00 0.00 C ATOM 3 C LYS A 1 -9.807 -4.156 12.714 1.00 0.00 C ATOM 4 O LYS A 1 -9.323 -3.315 13.472 1.00 0.00 O ATOM 5 CB LYS A 1 -10.764 -5.214 14.788 1.00 0.00 C ATOM 6 CG LYS A 1 -11.741 -6.190 15.431 1.00 0.00 C ATOM 7 CD LYS A 1 -11.749 -6.040 16.948 1.00 0.00 C ATOM 8 CE LYS A 1 -12.714 -7.010 17.616 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.295 -8.431 17.435 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.063 -7.295 13.048 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.189 -6.601 11.768 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.435 -6.864 13.266 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.744 -5.036 12.858 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.760 -5.432 15.153 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.010 -4.204 15.117 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.744 -6.016 15.040 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.468 -7.211 15.165 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.743 -6.207 17.333 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.025 -5.018 17.209 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.777 -6.783 18.680 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.712 -6.871 17.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.899 -9.048 18.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.390 -8.696 16.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.304 -8.541 17.730 1.00 0.00 H new ATOM 25 N THR A 2 -9.547 -4.181 11.404 1.00 0.00 N ATOM 26 CA THR A 2 -8.656 -3.201 10.775 1.00 0.00 C ATOM 27 C THR A 2 -9.096 -2.896 9.346 1.00 0.00 C ATOM 28 O THR A 2 -9.588 -3.774 8.637 1.00 0.00 O ATOM 29 CB THR A 2 -7.212 -3.714 10.775 1.00 0.00 C ATOM 30 OG1 THR A 2 -7.136 -4.992 10.161 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.612 -3.828 12.160 1.00 0.00 C ATOM 0 H THR A 2 -9.939 -4.867 10.759 1.00 0.00 H new ATOM 0 HA THR A 2 -8.709 -2.281 11.356 1.00 0.00 H new ATOM 0 HB THR A 2 -6.642 -2.972 10.216 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.207 -5.304 10.168 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.589 -4.197 12.084 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.610 -2.848 12.637 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.204 -4.521 12.757 1.00 0.00 H new ATOM 39 N CYS A 3 -8.927 -1.645 8.931 1.00 0.00 N ATOM 40 CA CYS A 3 -9.317 -1.224 7.586 1.00 0.00 C ATOM 41 C CYS A 3 -8.106 -0.848 6.732 1.00 0.00 C ATOM 42 O CYS A 3 -7.247 -0.077 7.162 1.00 0.00 O ATOM 43 CB CYS A 3 -10.288 -0.045 7.680 1.00 0.00 C ATOM 44 SG CYS A 3 -9.723 1.277 8.774 1.00 0.00 S ATOM 0 H CYS A 3 -8.523 -0.904 9.504 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.807 -2.066 7.098 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.446 0.364 6.682 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.253 -0.408 8.032 1.00 0.00 H new ATOM 49 N GLU A 4 -8.055 -1.381 5.510 1.00 0.00 N ATOM 50 CA GLU A 4 -6.960 -1.081 4.589 1.00 0.00 C ATOM 51 C GLU A 4 -7.451 -0.192 3.451 1.00 0.00 C ATOM 52 O GLU A 4 -8.633 -0.214 3.093 1.00 0.00 O ATOM 53 CB GLU A 4 -6.338 -2.359 4.004 1.00 0.00 C ATOM 54 CG GLU A 4 -5.622 -3.239 5.024 1.00 0.00 C ATOM 55 CD GLU A 4 -4.817 -4.363 4.385 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.824 -4.484 3.137 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.169 -5.118 5.135 1.00 0.00 O ATOM 0 H GLU A 4 -8.757 -2.020 5.137 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.193 -0.559 5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.124 -2.944 3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.630 -2.079 3.224 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.956 -2.620 5.625 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.358 -3.669 5.704 1.00 0.00 H new ATOM 64 N HIS A 5 -6.539 0.592 2.890 1.00 0.00 N ATOM 65 CA HIS A 5 -6.878 1.493 1.797 1.00 0.00 C ATOM 66 C HIS A 5 -5.835 1.431 0.686 1.00 0.00 C ATOM 67 O HIS A 5 -4.630 1.463 0.946 1.00 0.00 O ATOM 68 CB HIS A 5 -7.009 2.929 2.317 1.00 0.00 C ATOM 69 CG HIS A 5 -8.050 3.081 3.381 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.369 2.744 3.188 1.00 0.00 N ATOM 71 CD2 HIS A 5 -7.957 3.517 4.659 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.045 2.962 4.301 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.211 3.431 5.212 1.00 0.00 N ATOM 0 H HIS A 5 -5.560 0.622 3.174 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.834 1.174 1.382 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.046 3.254 2.711 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.252 3.589 1.484 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.062 3.868 5.152 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.101 2.787 4.443 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.458 3.687 6.168 1.00 0.00 H new ATOM 82 N LEU A 6 -6.313 1.359 -0.551 1.00 0.00 N ATOM 83 CA LEU A 6 -5.439 1.317 -1.715 1.00 0.00 C ATOM 84 C LEU A 6 -5.064 2.741 -2.125 1.00 0.00 C ATOM 85 O LEU A 6 -5.922 3.621 -2.205 1.00 0.00 O ATOM 86 CB LEU A 6 -6.141 0.564 -2.853 1.00 0.00 C ATOM 87 CG LEU A 6 -5.391 0.455 -4.181 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.178 -0.421 -5.136 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.167 1.823 -4.805 1.00 0.00 C ATOM 0 H LEU A 6 -7.308 1.328 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.518 0.785 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.362 -0.445 -2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.097 1.052 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.415 0.010 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.643 -0.499 -6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.297 -1.415 -4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.160 0.020 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.631 1.710 -5.748 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.129 2.301 -4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.580 2.441 -4.126 1.00 0.00 H new ATOM 101 N ALA A 7 -3.775 2.966 -2.353 1.00 0.00 N ATOM 102 CA ALA A 7 -3.286 4.294 -2.724 1.00 0.00 C ATOM 103 C ALA A 7 -3.289 4.510 -4.240 1.00 0.00 C ATOM 104 O ALA A 7 -2.678 3.747 -4.995 1.00 0.00 O ATOM 105 CB ALA A 7 -1.900 4.523 -2.145 1.00 0.00 C ATOM 0 H ALA A 7 -3.050 2.251 -2.289 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.972 5.028 -2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.547 5.515 -2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.943 4.449 -1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.215 3.769 -2.533 1.00 0.00 H new ATOM 111 N ASP A 8 -3.996 5.557 -4.662 1.00 0.00 N ATOM 112 CA ASP A 8 -4.122 5.906 -6.078 1.00 0.00 C ATOM 113 C ASP A 8 -2.879 6.614 -6.641 1.00 0.00 C ATOM 114 O ASP A 8 -2.759 6.778 -7.857 1.00 0.00 O ATOM 115 CB ASP A 8 -5.356 6.785 -6.282 1.00 0.00 C ATOM 116 CG ASP A 8 -6.641 6.100 -5.860 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.768 5.754 -4.667 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.518 5.911 -6.724 1.00 0.00 O ATOM 0 H ASP A 8 -4.497 6.186 -4.035 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.225 4.970 -6.627 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.238 7.707 -5.713 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.427 7.065 -7.333 1.00 0.00 H new ATOM 123 N THR A 9 -1.941 7.009 -5.776 1.00 0.00 N ATOM 124 CA THR A 9 -0.714 7.667 -6.240 1.00 0.00 C ATOM 125 C THR A 9 0.446 6.686 -6.124 1.00 0.00 C ATOM 126 O THR A 9 1.410 6.905 -5.393 1.00 0.00 O ATOM 127 CB THR A 9 -0.425 8.953 -5.443 1.00 0.00 C ATOM 128 OG1 THR A 9 0.753 9.596 -5.920 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.234 8.720 -3.961 1.00 0.00 C ATOM 0 H THR A 9 -2.004 6.888 -4.765 1.00 0.00 H new ATOM 0 HA THR A 9 -0.843 7.962 -7.281 1.00 0.00 H new ATOM 0 HB THR A 9 -1.309 9.574 -5.590 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.675 10.563 -5.784 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.034 9.670 -3.466 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.137 8.276 -3.543 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.608 8.046 -3.804 1.00 0.00 H new ATOM 137 N TYR A 10 0.319 5.585 -6.857 1.00 0.00 N ATOM 138 CA TYR A 10 1.313 4.522 -6.864 1.00 0.00 C ATOM 139 C TYR A 10 2.075 4.527 -8.211 1.00 0.00 C ATOM 140 O TYR A 10 2.110 5.555 -8.893 1.00 0.00 O ATOM 141 CB TYR A 10 0.575 3.194 -6.581 1.00 0.00 C ATOM 142 CG TYR A 10 1.459 1.980 -6.437 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.639 2.038 -5.709 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.125 0.782 -7.056 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.461 0.934 -5.597 1.00 0.00 C ATOM 146 CE2 TYR A 10 1.942 -0.323 -6.949 1.00 0.00 C ATOM 147 CZ TYR A 10 3.107 -0.241 -6.220 1.00 0.00 C ATOM 148 OH TYR A 10 3.910 -1.347 -6.102 1.00 0.00 O ATOM 0 H TYR A 10 -0.480 5.406 -7.465 1.00 0.00 H new ATOM 0 HA TYR A 10 2.069 4.664 -6.092 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.007 3.309 -5.667 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.134 3.013 -7.389 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.919 2.961 -5.223 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.212 0.715 -7.629 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.375 0.992 -5.025 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.670 -1.248 -7.435 1.00 0.00 H new ATOM 0 HH TYR A 10 4.213 -1.628 -6.991 1.00 0.00 H new ATOM 158 N ARG A 11 2.706 3.413 -8.585 1.00 0.00 N ATOM 159 CA ARG A 11 3.473 3.327 -9.817 1.00 0.00 C ATOM 160 C ARG A 11 2.742 2.436 -10.834 1.00 0.00 C ATOM 161 O ARG A 11 1.512 2.471 -10.925 1.00 0.00 O ATOM 162 CB ARG A 11 4.861 2.761 -9.487 1.00 0.00 C ATOM 163 CG ARG A 11 5.472 3.324 -8.205 1.00 0.00 C ATOM 164 CD ARG A 11 6.915 2.867 -8.041 1.00 0.00 C ATOM 165 NE ARG A 11 7.752 3.327 -9.156 1.00 0.00 N ATOM 166 CZ ARG A 11 9.035 3.029 -9.315 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.672 2.274 -8.439 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.681 3.501 -10.362 1.00 0.00 N ATOM 0 H ARG A 11 2.697 2.550 -8.041 1.00 0.00 H new ATOM 0 HA ARG A 11 3.583 4.316 -10.263 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.788 1.677 -9.397 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.534 2.968 -10.319 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.432 4.413 -8.227 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.885 3.001 -7.346 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.315 3.249 -7.102 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.949 1.779 -7.983 1.00 0.00 H new ATOM 0 HE ARG A 11 7.314 3.920 -9.861 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.178 1.910 -7.625 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.659 2.055 -8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.194 4.088 -11.039 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.668 3.279 -10.495 1.00 0.00 H new ATOM 182 N GLY A 12 3.499 1.641 -11.590 1.00 0.00 N ATOM 183 CA GLY A 12 2.906 0.745 -12.578 1.00 0.00 C ATOM 184 C GLY A 12 2.782 -0.685 -12.071 1.00 0.00 C ATOM 185 O GLY A 12 1.868 -1.005 -11.311 1.00 0.00 O ATOM 0 H GLY A 12 4.517 1.600 -11.537 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.919 1.116 -12.853 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.514 0.754 -13.483 1.00 0.00 H new ATOM 189 N VAL A 13 3.703 -1.547 -12.492 1.00 0.00 N ATOM 190 CA VAL A 13 3.690 -2.953 -12.075 1.00 0.00 C ATOM 191 C VAL A 13 4.503 -3.169 -10.794 1.00 0.00 C ATOM 192 O VAL A 13 5.539 -2.534 -10.593 1.00 0.00 O ATOM 193 CB VAL A 13 4.252 -3.869 -13.185 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.219 -5.329 -12.749 1.00 0.00 C ATOM 195 CG2 VAL A 13 3.481 -3.674 -14.484 1.00 0.00 C ATOM 0 H VAL A 13 4.468 -1.301 -13.120 1.00 0.00 H new ATOM 0 HA VAL A 13 2.649 -3.212 -11.883 1.00 0.00 H new ATOM 0 HB VAL A 13 5.291 -3.593 -13.362 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.619 -5.956 -13.546 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.823 -5.454 -11.851 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.191 -5.623 -12.538 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.892 -4.328 -15.253 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.431 -3.918 -14.324 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.567 -2.636 -14.806 1.00 0.00 H new ATOM 205 N CYS A 14 4.031 -4.074 -9.931 1.00 0.00 N ATOM 206 CA CYS A 14 4.731 -4.372 -8.671 1.00 0.00 C ATOM 207 C CYS A 14 5.570 -5.650 -8.774 1.00 0.00 C ATOM 208 O CYS A 14 5.168 -6.618 -9.420 1.00 0.00 O ATOM 209 CB CYS A 14 3.743 -4.509 -7.511 1.00 0.00 C ATOM 210 SG CYS A 14 4.528 -5.003 -5.939 1.00 0.00 S ATOM 0 H CYS A 14 3.176 -4.610 -10.077 1.00 0.00 H new ATOM 0 HA CYS A 14 5.399 -3.532 -8.479 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.229 -3.559 -7.368 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.984 -5.245 -7.776 1.00 0.00 H new ATOM 215 N PHE A 15 6.733 -5.646 -8.116 1.00 0.00 N ATOM 216 CA PHE A 15 7.627 -6.806 -8.122 1.00 0.00 C ATOM 217 C PHE A 15 7.941 -7.280 -6.695 1.00 0.00 C ATOM 218 O PHE A 15 7.781 -8.461 -6.381 1.00 0.00 O ATOM 219 CB PHE A 15 8.932 -6.497 -8.874 1.00 0.00 C ATOM 220 CG PHE A 15 8.738 -6.076 -10.309 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.996 -4.949 -10.626 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.295 -6.815 -11.340 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.813 -4.567 -11.941 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.116 -6.437 -12.658 1.00 0.00 C ATOM 225 CZ PHE A 15 8.374 -5.312 -12.958 1.00 0.00 C ATOM 0 H PHE A 15 7.076 -4.853 -7.573 1.00 0.00 H new ATOM 0 HA PHE A 15 7.107 -7.610 -8.643 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.464 -5.706 -8.345 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.569 -7.381 -8.850 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.555 -4.362 -9.834 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.876 -7.696 -11.112 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.232 -3.687 -12.173 1.00 0.00 H new ATOM 0 HE2 PHE A 15 9.556 -7.021 -13.452 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.233 -5.016 -13.987 1.00 0.00 H new ATOM 235 N THR A 16 8.388 -6.359 -5.834 1.00 0.00 N ATOM 236 CA THR A 16 8.720 -6.701 -4.445 1.00 0.00 C ATOM 237 C THR A 16 7.833 -5.933 -3.456 1.00 0.00 C ATOM 238 O THR A 16 7.491 -4.771 -3.686 1.00 0.00 O ATOM 239 CB THR A 16 10.199 -6.411 -4.162 1.00 0.00 C ATOM 240 OG1 THR A 16 10.471 -5.025 -4.262 1.00 0.00 O ATOM 241 CG2 THR A 16 11.137 -7.123 -5.111 1.00 0.00 C ATOM 0 H THR A 16 8.528 -5.377 -6.072 1.00 0.00 H new ATOM 0 HA THR A 16 8.535 -7.767 -4.310 1.00 0.00 H new ATOM 0 HB THR A 16 10.373 -6.777 -3.150 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.420 -4.864 -4.076 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.168 -6.876 -4.857 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.991 -8.200 -5.027 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.929 -6.807 -6.133 1.00 0.00 H new ATOM 249 N ASN A 17 7.463 -6.595 -2.355 1.00 0.00 N ATOM 250 CA ASN A 17 6.609 -5.997 -1.320 1.00 0.00 C ATOM 251 C ASN A 17 7.062 -4.581 -0.909 1.00 0.00 C ATOM 252 O ASN A 17 6.235 -3.749 -0.523 1.00 0.00 O ATOM 253 CB ASN A 17 6.580 -6.911 -0.086 1.00 0.00 C ATOM 254 CG ASN A 17 5.988 -8.280 -0.370 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.480 -9.017 -1.224 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.934 -8.635 0.353 1.00 0.00 N ATOM 0 H ASN A 17 7.744 -7.555 -2.155 1.00 0.00 H new ATOM 0 HA ASN A 17 5.611 -5.899 -1.746 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.595 -7.032 0.292 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.002 -6.429 0.702 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.502 -9.548 0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.556 -7.995 1.051 1.00 0.00 H new ATOM 263 N ALA A 18 8.371 -4.315 -0.982 1.00 0.00 N ATOM 264 CA ALA A 18 8.920 -3.007 -0.601 1.00 0.00 C ATOM 265 C ALA A 18 8.248 -1.838 -1.332 1.00 0.00 C ATOM 266 O ALA A 18 8.073 -0.763 -0.752 1.00 0.00 O ATOM 267 CB ALA A 18 10.423 -2.975 -0.845 1.00 0.00 C ATOM 0 H ALA A 18 9.070 -4.986 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 18 8.713 -2.880 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.817 -2.000 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.905 -3.751 -0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.624 -3.151 -1.902 1.00 0.00 H new ATOM 273 N SER A 19 7.890 -2.041 -2.602 1.00 0.00 N ATOM 274 CA SER A 19 7.257 -0.984 -3.402 1.00 0.00 C ATOM 275 C SER A 19 6.067 -0.342 -2.678 1.00 0.00 C ATOM 276 O SER A 19 5.901 0.877 -2.725 1.00 0.00 O ATOM 277 CB SER A 19 6.805 -1.530 -4.758 1.00 0.00 C ATOM 278 OG SER A 19 5.841 -2.550 -4.598 1.00 0.00 O ATOM 0 H SER A 19 8.026 -2.922 -3.098 1.00 0.00 H new ATOM 0 HA SER A 19 8.010 -0.211 -3.555 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.388 -0.722 -5.359 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.665 -1.920 -5.302 1.00 0.00 H new ATOM 0 HG SER A 19 5.049 -2.338 -5.134 1.00 0.00 H new ATOM 284 N CYS A 20 5.238 -1.156 -2.014 1.00 0.00 N ATOM 285 CA CYS A 20 4.072 -0.641 -1.289 1.00 0.00 C ATOM 286 C CYS A 20 4.449 -0.098 0.087 1.00 0.00 C ATOM 287 O CYS A 20 3.976 0.969 0.477 1.00 0.00 O ATOM 288 CB CYS A 20 3.003 -1.720 -1.131 1.00 0.00 C ATOM 289 SG CYS A 20 2.195 -2.230 -2.683 1.00 0.00 S ATOM 0 H CYS A 20 5.352 -2.168 -1.964 1.00 0.00 H new ATOM 0 HA CYS A 20 3.672 0.179 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.457 -2.597 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.240 -1.357 -0.443 1.00 0.00 H new ATOM 294 N ASP A 21 5.284 -0.834 0.822 1.00 0.00 N ATOM 295 CA ASP A 21 5.708 -0.415 2.160 1.00 0.00 C ATOM 296 C ASP A 21 6.216 1.037 2.132 1.00 0.00 C ATOM 297 O ASP A 21 5.594 1.935 2.713 1.00 0.00 O ATOM 298 CB ASP A 21 6.788 -1.370 2.679 1.00 0.00 C ATOM 299 CG ASP A 21 7.168 -1.098 4.112 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.280 -1.174 4.989 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.358 -0.807 4.359 1.00 0.00 O ATOM 0 H ASP A 21 5.680 -1.722 0.514 1.00 0.00 H new ATOM 0 HA ASP A 21 4.855 -0.454 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.432 -2.396 2.591 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.674 -1.285 2.050 1.00 0.00 H new ATOM 306 N ASP A 22 7.320 1.257 1.411 1.00 0.00 N ATOM 307 CA ASP A 22 7.901 2.600 1.245 1.00 0.00 C ATOM 308 C ASP A 22 6.813 3.574 0.803 1.00 0.00 C ATOM 309 O ASP A 22 6.552 4.600 1.443 1.00 0.00 O ATOM 310 CB ASP A 22 9.005 2.541 0.178 1.00 0.00 C ATOM 311 CG ASP A 22 9.641 3.885 -0.100 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.348 4.402 0.787 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.407 4.432 -1.199 1.00 0.00 O ATOM 0 H ASP A 22 7.834 0.520 0.929 1.00 0.00 H new ATOM 0 HA ASP A 22 8.323 2.939 2.191 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.776 1.842 0.501 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.585 2.147 -0.748 1.00 0.00 H new ATOM 318 N HIS A 23 6.172 3.197 -0.292 1.00 0.00 N ATOM 319 CA HIS A 23 5.074 3.947 -0.886 1.00 0.00 C ATOM 320 C HIS A 23 4.056 4.358 0.168 1.00 0.00 C ATOM 321 O HIS A 23 3.814 5.549 0.370 1.00 0.00 O ATOM 322 CB HIS A 23 4.450 3.061 -1.966 1.00 0.00 C ATOM 323 CG HIS A 23 3.158 3.539 -2.539 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.901 4.848 -2.846 1.00 0.00 N ATOM 325 CD2 HIS A 23 2.050 2.849 -2.882 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.676 4.949 -3.339 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.140 3.746 -3.370 1.00 0.00 N ATOM 0 H HIS A 23 6.404 2.345 -0.803 1.00 0.00 H new ATOM 0 HA HIS A 23 5.437 4.874 -1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.168 2.954 -2.779 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.293 2.067 -1.547 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.551 5.623 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.908 1.783 -2.788 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.198 5.862 -3.661 1.00 0.00 H new ATOM 336 N CYS A 24 3.481 3.378 0.849 1.00 0.00 N ATOM 337 CA CYS A 24 2.510 3.661 1.903 1.00 0.00 C ATOM 338 C CYS A 24 3.087 4.616 2.952 1.00 0.00 C ATOM 339 O CYS A 24 2.461 5.621 3.287 1.00 0.00 O ATOM 340 CB CYS A 24 2.038 2.372 2.578 1.00 0.00 C ATOM 341 SG CYS A 24 0.773 1.453 1.642 1.00 0.00 S ATOM 0 H CYS A 24 3.666 2.387 0.695 1.00 0.00 H new ATOM 0 HA CYS A 24 1.654 4.143 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.899 1.723 2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.638 2.617 3.562 1.00 0.00 H new ATOM 346 N LYS A 25 4.281 4.295 3.466 1.00 0.00 N ATOM 347 CA LYS A 25 4.940 5.128 4.486 1.00 0.00 C ATOM 348 C LYS A 25 5.120 6.583 4.035 1.00 0.00 C ATOM 349 O LYS A 25 4.863 7.514 4.802 1.00 0.00 O ATOM 350 CB LYS A 25 6.308 4.537 4.862 1.00 0.00 C ATOM 351 CG LYS A 25 6.226 3.189 5.565 1.00 0.00 C ATOM 352 CD LYS A 25 7.601 2.559 5.748 1.00 0.00 C ATOM 353 CE LYS A 25 7.503 1.247 6.508 1.00 0.00 C ATOM 354 NZ LYS A 25 8.762 0.457 6.421 1.00 0.00 N ATOM 0 H LYS A 25 4.811 3.467 3.195 1.00 0.00 H new ATOM 0 HA LYS A 25 4.283 5.130 5.356 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.907 4.428 3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.832 5.241 5.508 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.752 3.316 6.538 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.592 2.516 4.987 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.058 2.386 4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.252 3.248 6.287 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.274 1.450 7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.677 0.658 6.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.807 -0.213 7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.781 -0.068 5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.579 1.100 6.463 1.00 0.00 H new ATOM 368 N ASN A 26 5.590 6.762 2.801 1.00 0.00 N ATOM 369 CA ASN A 26 5.845 8.096 2.243 1.00 0.00 C ATOM 370 C ASN A 26 4.576 8.801 1.755 1.00 0.00 C ATOM 371 O ASN A 26 4.426 10.008 1.943 1.00 0.00 O ATOM 372 CB ASN A 26 6.860 7.984 1.107 1.00 0.00 C ATOM 373 CG ASN A 26 8.238 7.671 1.597 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.814 8.399 2.403 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.779 6.600 1.095 1.00 0.00 N ATOM 0 H ASN A 26 5.804 5.996 2.162 1.00 0.00 H new ATOM 0 HA ASN A 26 6.244 8.712 3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.539 7.207 0.413 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.880 8.920 0.549 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.724 6.331 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.258 6.030 0.429 1.00 0.00 H new ATOM 382 N LYS A 27 3.670 8.060 1.124 1.00 0.00 N ATOM 383 CA LYS A 27 2.426 8.646 0.614 1.00 0.00 C ATOM 384 C LYS A 27 1.415 8.882 1.736 1.00 0.00 C ATOM 385 O LYS A 27 0.973 10.009 1.959 1.00 0.00 O ATOM 386 CB LYS A 27 1.802 7.740 -0.445 1.00 0.00 C ATOM 387 CG LYS A 27 2.636 7.571 -1.701 1.00 0.00 C ATOM 388 CD LYS A 27 2.760 8.863 -2.493 1.00 0.00 C ATOM 389 CE LYS A 27 3.387 8.609 -3.856 1.00 0.00 C ATOM 390 NZ LYS A 27 3.368 9.826 -4.715 1.00 0.00 N ATOM 0 H LYS A 27 3.769 7.059 0.952 1.00 0.00 H new ATOM 0 HA LYS A 27 2.680 9.608 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.626 6.758 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.828 8.144 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.631 7.218 -1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.187 6.803 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.775 9.312 -2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.367 9.578 -1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.416 8.274 -3.725 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.851 7.803 -4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.144 9.775 -5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.459 9.882 -5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.488 10.672 -4.122 1.00 0.00 H new ATOM 404 N ALA A 28 1.050 7.808 2.435 1.00 0.00 N ATOM 405 CA ALA A 28 0.092 7.887 3.528 1.00 0.00 C ATOM 406 C ALA A 28 0.707 7.345 4.815 1.00 0.00 C ATOM 407 O ALA A 28 0.501 6.190 5.169 1.00 0.00 O ATOM 408 CB ALA A 28 -1.185 7.139 3.168 1.00 0.00 C ATOM 0 H ALA A 28 1.408 6.869 2.259 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.167 8.933 3.695 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.892 7.207 3.995 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.627 7.582 2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.951 6.092 2.975 1.00 0.00 H new ATOM 414 N HIS A 29 1.481 8.215 5.469 1.00 0.00 N ATOM 415 CA HIS A 29 2.209 7.947 6.720 1.00 0.00 C ATOM 416 C HIS A 29 1.529 6.917 7.634 1.00 0.00 C ATOM 417 O HIS A 29 0.970 7.251 8.681 1.00 0.00 O ATOM 418 CB HIS A 29 2.399 9.270 7.472 1.00 0.00 C ATOM 419 CG HIS A 29 3.228 9.162 8.714 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.555 8.795 8.700 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.912 9.379 10.013 1.00 0.00 C ATOM 422 CE1 HIS A 29 5.023 8.791 9.938 1.00 0.00 C ATOM 423 NE2 HIS A 29 4.045 9.141 10.753 1.00 0.00 N ATOM 0 H HIS A 29 1.626 9.166 5.130 1.00 0.00 H new ATOM 0 HA HIS A 29 3.167 7.507 6.443 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.864 9.992 6.801 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.419 9.667 7.737 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.949 9.683 10.396 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.033 8.544 10.231 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.119 9.222 11.767 1.00 0.00 H new ATOM 432 N LEU A 30 1.617 5.668 7.226 1.00 0.00 N ATOM 433 CA LEU A 30 1.055 4.544 7.985 1.00 0.00 C ATOM 434 C LEU A 30 2.154 3.558 8.386 1.00 0.00 C ATOM 435 O LEU A 30 3.337 3.819 8.165 1.00 0.00 O ATOM 436 CB LEU A 30 -0.041 3.829 7.182 1.00 0.00 C ATOM 437 CG LEU A 30 -1.469 4.350 7.383 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.900 4.179 8.831 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.586 5.803 6.963 1.00 0.00 C ATOM 0 H LEU A 30 2.079 5.392 6.359 1.00 0.00 H new ATOM 0 HA LEU A 30 0.603 4.946 8.892 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.206 3.902 6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.022 2.770 7.441 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.133 3.762 6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.916 4.554 8.955 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.868 3.123 9.098 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.225 4.737 9.480 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.609 6.145 7.117 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.907 6.410 7.561 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.326 5.899 5.909 1.00 0.00 H new ATOM 451 N ILE A 31 1.767 2.432 8.990 1.00 0.00 N ATOM 452 CA ILE A 31 2.736 1.434 9.430 1.00 0.00 C ATOM 453 C ILE A 31 3.333 0.627 8.268 1.00 0.00 C ATOM 454 O ILE A 31 4.554 0.491 8.183 1.00 0.00 O ATOM 455 CB ILE A 31 2.153 0.502 10.513 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.879 -0.183 10.036 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.891 1.282 11.791 1.00 0.00 C ATOM 458 CD1 ILE A 31 0.288 -1.135 11.055 1.00 0.00 C ATOM 0 H ILE A 31 0.795 2.192 9.183 1.00 0.00 H new ATOM 0 HA ILE A 31 3.557 1.994 9.878 1.00 0.00 H new ATOM 0 HB ILE A 31 2.889 -0.276 10.716 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.138 0.577 9.788 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.092 -0.732 9.119 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.480 0.614 12.547 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.825 1.710 12.154 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.180 2.083 11.589 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.617 -1.587 10.649 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.012 -1.917 11.286 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.043 -0.588 11.965 1.00 0.00 H new ATOM 470 N SER A 32 2.496 0.104 7.367 1.00 0.00 N ATOM 471 CA SER A 32 3.007 -0.668 6.219 1.00 0.00 C ATOM 472 C SER A 32 1.999 -0.735 5.057 1.00 0.00 C ATOM 473 O SER A 32 0.936 -0.106 5.097 1.00 0.00 O ATOM 474 CB SER A 32 3.393 -2.086 6.659 1.00 0.00 C ATOM 475 OG SER A 32 2.250 -2.850 7.001 1.00 0.00 O ATOM 0 H SER A 32 1.481 0.195 7.403 1.00 0.00 H new ATOM 0 HA SER A 32 3.890 -0.144 5.853 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.937 -2.582 5.856 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.066 -2.033 7.515 1.00 0.00 H new ATOM 0 HG SER A 32 2.528 -3.749 7.276 1.00 0.00 H new ATOM 481 N GLY A 33 2.359 -1.502 4.017 1.00 0.00 N ATOM 482 CA GLY A 33 1.506 -1.659 2.838 1.00 0.00 C ATOM 483 C GLY A 33 2.021 -2.738 1.894 1.00 0.00 C ATOM 484 O GLY A 33 3.229 -2.865 1.696 1.00 0.00 O ATOM 0 H GLY A 33 3.236 -2.022 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.494 -1.909 3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.448 -0.710 2.305 1.00 0.00 H new ATOM 488 N THR A 34 1.110 -3.524 1.318 1.00 0.00 N ATOM 489 CA THR A 34 1.499 -4.609 0.406 1.00 0.00 C ATOM 490 C THR A 34 0.818 -4.497 -0.964 1.00 0.00 C ATOM 491 O THR A 34 -0.225 -3.850 -1.105 1.00 0.00 O ATOM 492 CB THR A 34 1.172 -5.962 1.047 1.00 0.00 C ATOM 493 OG1 THR A 34 1.988 -6.187 2.184 1.00 0.00 O ATOM 494 CG2 THR A 34 1.349 -7.142 0.116 1.00 0.00 C ATOM 0 H THR A 34 0.104 -3.434 1.463 1.00 0.00 H new ATOM 0 HA THR A 34 2.572 -4.526 0.236 1.00 0.00 H new ATOM 0 HB THR A 34 0.118 -5.897 1.316 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.764 -7.055 2.581 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.098 -8.062 0.643 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.692 -7.027 -0.746 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.385 -7.188 -0.221 1.00 0.00 H new ATOM 502 N CYS A 35 1.425 -5.139 -1.972 1.00 0.00 N ATOM 503 CA CYS A 35 0.893 -5.129 -3.340 1.00 0.00 C ATOM 504 C CYS A 35 -0.281 -6.096 -3.513 1.00 0.00 C ATOM 505 O CYS A 35 -0.243 -7.230 -3.038 1.00 0.00 O ATOM 506 CB CYS A 35 1.982 -5.488 -4.355 1.00 0.00 C ATOM 507 SG CYS A 35 3.315 -4.258 -4.492 1.00 0.00 S ATOM 0 H CYS A 35 2.287 -5.673 -1.864 1.00 0.00 H new ATOM 0 HA CYS A 35 0.537 -4.115 -3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.417 -6.448 -4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.521 -5.617 -5.334 1.00 0.00 H new ATOM 512 N HIS A 36 -1.309 -5.637 -4.221 1.00 0.00 N ATOM 513 CA HIS A 36 -2.495 -6.448 -4.496 1.00 0.00 C ATOM 514 C HIS A 36 -2.916 -6.299 -5.956 1.00 0.00 C ATOM 515 O HIS A 36 -3.590 -5.334 -6.318 1.00 0.00 O ATOM 516 CB HIS A 36 -3.648 -6.037 -3.578 1.00 0.00 C ATOM 517 CG HIS A 36 -3.425 -6.374 -2.139 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.338 -7.665 -1.677 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.280 -5.579 -1.060 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.154 -7.650 -0.370 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.117 -6.392 0.035 1.00 0.00 N ATOM 0 H HIS A 36 -1.346 -4.699 -4.619 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.247 -7.492 -4.305 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.807 -4.963 -3.669 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.562 -6.524 -3.918 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.290 -4.499 -1.057 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.051 -8.519 0.262 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.989 -6.078 0.997 1.00 0.00 H new ATOM 530 N ASN A 37 -2.504 -7.249 -6.797 1.00 0.00 N ATOM 531 CA ASN A 37 -2.841 -7.204 -8.223 1.00 0.00 C ATOM 532 C ASN A 37 -2.418 -5.857 -8.837 1.00 0.00 C ATOM 533 O ASN A 37 -3.265 -5.059 -9.265 1.00 0.00 O ATOM 534 CB ASN A 37 -4.351 -7.422 -8.409 1.00 0.00 C ATOM 535 CG ASN A 37 -4.853 -8.790 -7.953 1.00 0.00 C ATOM 536 OD1 ASN A 37 -6.057 -9.011 -7.892 1.00 0.00 O ATOM 537 ND2 ASN A 37 -3.955 -9.727 -7.665 1.00 0.00 N ATOM 0 H ASN A 37 -1.941 -8.053 -6.520 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.300 -7.999 -8.736 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.888 -6.650 -7.858 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.597 -7.291 -9.463 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.262 -10.658 -7.385 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.959 -9.514 -7.724 1.00 0.00 H new ATOM 544 N TRP A 38 -1.101 -5.611 -8.861 1.00 0.00 N ATOM 545 CA TRP A 38 -0.539 -4.366 -9.400 1.00 0.00 C ATOM 546 C TRP A 38 -1.091 -3.132 -8.668 1.00 0.00 C ATOM 547 O TRP A 38 -1.271 -2.072 -9.269 1.00 0.00 O ATOM 548 CB TRP A 38 -0.815 -4.232 -10.906 1.00 0.00 C ATOM 549 CG TRP A 38 -0.041 -5.164 -11.802 1.00 0.00 C ATOM 550 CD1 TRP A 38 0.744 -4.785 -12.850 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.002 -6.603 -11.775 1.00 0.00 C ATOM 552 NE1 TRP A 38 1.285 -5.887 -13.463 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.845 -7.012 -12.825 1.00 0.00 C ATOM 554 CE3 TRP A 38 -0.583 -7.588 -10.967 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.116 -8.351 -13.090 1.00 0.00 C ATOM 556 CZ3 TRP A 38 -0.312 -8.917 -11.233 1.00 0.00 C ATOM 557 CH2 TRP A 38 0.533 -9.287 -12.284 1.00 0.00 C ATOM 0 H TRP A 38 -0.400 -6.264 -8.510 1.00 0.00 H new ATOM 0 HA TRP A 38 0.538 -4.415 -9.240 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.879 -4.395 -11.077 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.598 -3.207 -11.206 1.00 0.00 H new ATOM 0 HD1 TRP A 38 0.916 -3.763 -13.154 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.914 -5.869 -14.266 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.233 -7.314 -10.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.764 -8.640 -13.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -0.761 -9.683 -10.618 1.00 0.00 H new ATOM 0 HH2 TRP A 38 0.729 -10.334 -12.462 1.00 0.00 H new ATOM 568 N LYS A 39 -1.361 -3.271 -7.369 1.00 0.00 N ATOM 569 CA LYS A 39 -1.890 -2.162 -6.576 1.00 0.00 C ATOM 570 C LYS A 39 -1.282 -2.157 -5.178 1.00 0.00 C ATOM 571 O LYS A 39 -0.759 -3.174 -4.726 1.00 0.00 O ATOM 572 CB LYS A 39 -3.411 -2.267 -6.479 1.00 0.00 C ATOM 573 CG LYS A 39 -4.101 -2.269 -7.831 1.00 0.00 C ATOM 574 CD LYS A 39 -5.611 -2.394 -7.689 1.00 0.00 C ATOM 575 CE LYS A 39 -6.299 -2.457 -9.042 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.891 -3.666 -9.821 1.00 0.00 N ATOM 0 H LYS A 39 -1.223 -4.136 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.624 -1.229 -7.072 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.672 -3.181 -5.945 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.789 -1.433 -5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.860 -1.350 -8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.722 -3.095 -8.432 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.850 -3.291 -7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.995 -1.544 -7.125 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.380 -2.465 -8.899 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.060 -1.560 -9.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.496 -3.372 -10.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.172 -4.196 -9.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.721 -4.273 -9.980 1.00 0.00 H new ATOM 590 N CYS A 40 -1.354 -1.019 -4.491 1.00 0.00 N ATOM 591 CA CYS A 40 -0.809 -0.912 -3.147 1.00 0.00 C ATOM 592 C CYS A 40 -1.866 -0.553 -2.127 1.00 0.00 C ATOM 593 O CYS A 40 -2.490 0.508 -2.200 1.00 0.00 O ATOM 594 CB CYS A 40 0.311 0.115 -3.089 1.00 0.00 C ATOM 595 SG CYS A 40 1.908 -0.498 -3.699 1.00 0.00 S ATOM 0 H CYS A 40 -1.783 -0.164 -4.844 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.413 -1.897 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.021 0.987 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.431 0.448 -2.058 1.00 0.00 H new ATOM 600 N PHE A 41 -2.029 -1.437 -1.157 1.00 0.00 N ATOM 601 CA PHE A 41 -2.973 -1.229 -0.078 1.00 0.00 C ATOM 602 C PHE A 41 -2.203 -0.957 1.203 1.00 0.00 C ATOM 603 O PHE A 41 -1.206 -1.625 1.488 1.00 0.00 O ATOM 604 CB PHE A 41 -3.879 -2.450 0.109 1.00 0.00 C ATOM 605 CG PHE A 41 -4.786 -2.749 -1.058 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.316 -2.725 -2.365 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.114 -3.066 -0.840 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.155 -3.014 -3.423 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.957 -3.355 -1.894 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.478 -3.328 -3.188 1.00 0.00 C ATOM 0 H PHE A 41 -1.512 -2.314 -1.097 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.607 -0.377 -0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.254 -3.323 0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.492 -2.298 0.998 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.282 -2.477 -2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.497 -3.088 0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.776 -2.994 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.991 -3.602 -1.706 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.137 -3.552 -4.014 1.00 0.00 H new ATOM 620 N CYS A 42 -2.654 0.021 1.967 1.00 0.00 N ATOM 621 CA CYS A 42 -1.991 0.370 3.204 1.00 0.00 C ATOM 622 C CYS A 42 -2.824 -0.124 4.382 1.00 0.00 C ATOM 623 O CYS A 42 -4.028 -0.354 4.244 1.00 0.00 O ATOM 624 CB CYS A 42 -1.800 1.884 3.271 1.00 0.00 C ATOM 625 SG CYS A 42 -0.898 2.597 1.847 1.00 0.00 S ATOM 0 H CYS A 42 -3.476 0.585 1.751 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.011 -0.105 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.779 2.359 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.262 2.130 4.186 1.00 0.00 H new ATOM 630 N THR A 43 -2.184 -0.316 5.528 1.00 0.00 N ATOM 631 CA THR A 43 -2.873 -0.826 6.705 1.00 0.00 C ATOM 632 C THR A 43 -3.087 0.280 7.726 1.00 0.00 C ATOM 633 O THR A 43 -2.131 0.900 8.197 1.00 0.00 O ATOM 634 CB THR A 43 -2.049 -1.955 7.320 1.00 0.00 C ATOM 635 OG1 THR A 43 -0.779 -1.482 7.728 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.815 -3.112 6.374 1.00 0.00 C ATOM 0 H THR A 43 -1.191 -0.127 5.667 1.00 0.00 H new ATOM 0 HA THR A 43 -3.850 -1.205 6.407 1.00 0.00 H new ATOM 0 HB THR A 43 -2.636 -2.309 8.168 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.849 -0.540 7.989 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.223 -3.878 6.875 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.773 -3.534 6.071 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.279 -2.759 5.493 1.00 0.00 H new ATOM 644 N GLN A 44 -4.353 0.538 8.050 1.00 0.00 N ATOM 645 CA GLN A 44 -4.696 1.588 8.999 1.00 0.00 C ATOM 646 C GLN A 44 -5.610 1.076 10.114 1.00 0.00 C ATOM 647 O GLN A 44 -6.610 0.397 9.865 1.00 0.00 O ATOM 648 CB GLN A 44 -5.346 2.758 8.251 1.00 0.00 C ATOM 649 CG GLN A 44 -5.827 3.882 9.157 1.00 0.00 C ATOM 650 CD GLN A 44 -6.390 5.061 8.385 1.00 0.00 C ATOM 651 OE1 GLN A 44 -7.312 4.914 7.582 1.00 0.00 O ATOM 652 NE2 GLN A 44 -5.844 6.245 8.628 1.00 0.00 N ATOM 0 H GLN A 44 -5.154 0.034 7.669 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.779 1.930 9.478 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.629 3.163 7.537 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.192 2.382 7.675 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.592 3.497 9.831 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.998 4.222 9.777 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.082 6.327 9.301 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.187 7.074 8.142 1.00 0.00 H new ATOM 661 N ASN A 45 -5.250 1.413 11.347 1.00 0.00 N ATOM 662 CA ASN A 45 -6.016 1.009 12.517 1.00 0.00 C ATOM 663 C ASN A 45 -7.267 1.881 12.664 1.00 0.00 C ATOM 664 O ASN A 45 -7.176 3.109 12.679 1.00 0.00 O ATOM 665 CB ASN A 45 -5.139 1.129 13.764 1.00 0.00 C ATOM 666 CG ASN A 45 -3.877 0.291 13.674 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.081 0.444 12.751 1.00 0.00 O ATOM 668 ND2 ASN A 45 -3.678 -0.593 14.640 1.00 0.00 N ATOM 0 H ASN A 45 -4.424 1.971 11.562 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.333 -0.027 12.396 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.867 2.174 13.913 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.713 0.822 14.638 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.841 -1.175 14.634 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.362 -0.691 15.390 1.00 0.00 H new ATOM 675 N CYS A 46 -8.428 1.242 12.769 1.00 0.00 N ATOM 676 CA CYS A 46 -9.697 1.959 12.911 1.00 0.00 C ATOM 677 C CYS A 46 -10.687 1.167 13.763 1.00 0.00 C ATOM 678 O CYS A 46 -11.540 1.804 14.416 1.00 0.00 O ATOM 679 CB CYS A 46 -10.308 2.241 11.536 1.00 0.00 C ATOM 680 SG CYS A 46 -10.585 0.765 10.533 1.00 0.00 S ATOM 681 OXT CYS A 46 -10.606 -0.082 13.765 1.00 0.00 O ATOM 0 H CYS A 46 -8.519 0.226 12.759 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.490 2.904 13.413 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.258 2.758 11.672 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.651 2.919 10.991 1.00 0.00 H new TER 686 CYS A 46