USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 15 THR OG1 : rot 118:sc= -2.79! USER MOD Set 1.2: A 21 LYS NZ :NH3+ 142:sc= -3.67! (180deg=-0.12) USER MOD Set 1.3: A 34 HIS : no HE2:sc= -18.8! C(o=-25!,f=-28!) USER MOD Set 2.1: A 29 CYS SG : rot -173:sc= -59.5! USER MOD Set 2.2: A 31 ASN : amide:sc= -3.84! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 2.3: A 33 TYR OH : rot -151:sc= -4.78! USER MOD Set 2.4: A 53 CYS SG : rot 121:sc= -48.4! USER MOD Set 2.5: A 56 CYS SG : rot -169:sc= -46! USER MOD Set 3.1: A 5 SER OG : rot 180:sc= 0.263 USER MOD Set 3.2: A 7 THR OG1 : rot -160:sc= -2.02 USER MOD Set 3.3: A 14 LYS NZ :NH3+ 158:sc= 0.289 (180deg=0) USER MOD Set 4.1: A 11 CYS SG : rot 175:sc= -42.3! USER MOD Set 4.2: A 13 CYS SG : rot -136:sc= -40.1! USER MOD Set 4.3: A 37 CYS SG : rot -138:sc= -38! USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.124 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -1.32 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.878 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.182 F(o=-1.2!,f=-0.18) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -2.22! USER MOD Single : A 55 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.53) USER MOD Single : A 57 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -24:sc= -1.26 USER MOD Single : B 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 140:sc= -0.984 USER MOD Single : B 5 GLN : amide:sc= -4.33! C(o=-4.3!,f=-7!) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ -142:sc= -0.165 (180deg=-1.09) USER MOD Single : B 10 SER OG : rot 40:sc= 0.425 USER MOD Single : B 11 THR OG1 : rot 54:sc= -0.266 USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.559 8.009 -37.637 1.00 0.00 N ATOM 2 CA GLY A 1 5.358 8.865 -37.413 1.00 0.00 C ATOM 3 C GLY A 1 5.795 10.308 -37.191 1.00 0.00 C ATOM 4 O GLY A 1 6.987 10.596 -37.074 1.00 0.00 O ATOM 0 H1 GLY A 1 6.530 7.615 -38.599 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.420 8.582 -37.523 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.566 7.232 -36.945 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.690 8.804 -38.272 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.799 8.506 -36.549 1.00 0.00 H new ATOM 9 N PRO A 2 4.856 11.214 -37.133 1.00 0.00 N ATOM 10 CA PRO A 2 5.142 12.664 -36.919 1.00 0.00 C ATOM 11 C PRO A 2 5.882 12.909 -35.605 1.00 0.00 C ATOM 12 O PRO A 2 5.768 12.122 -34.667 1.00 0.00 O ATOM 13 CB PRO A 2 3.755 13.327 -36.910 1.00 0.00 C ATOM 14 CG PRO A 2 2.776 12.217 -36.689 1.00 0.00 C ATOM 15 CD PRO A 2 3.415 10.955 -37.260 1.00 0.00 C ATOM 0 HA PRO A 2 5.794 13.070 -37.692 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.684 14.075 -36.120 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.560 13.839 -37.852 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.560 12.096 -35.627 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.829 12.431 -37.185 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.116 10.067 -36.704 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.126 10.793 -38.298 1.00 0.00 H new ATOM 23 N LEU A 3 6.641 14.008 -35.559 1.00 0.00 N ATOM 24 CA LEU A 3 7.415 14.376 -34.367 1.00 0.00 C ATOM 25 C LEU A 3 7.170 13.403 -33.216 1.00 0.00 C ATOM 26 O LEU A 3 8.020 12.570 -32.903 1.00 0.00 O ATOM 27 CB LEU A 3 7.037 15.795 -33.931 1.00 0.00 C ATOM 28 CG LEU A 3 7.951 16.254 -32.787 1.00 0.00 C ATOM 29 CD1 LEU A 3 9.369 16.505 -33.315 1.00 0.00 C ATOM 30 CD2 LEU A 3 7.393 17.549 -32.189 1.00 0.00 C ATOM 0 H LEU A 3 6.737 14.661 -36.336 1.00 0.00 H new ATOM 0 HA LEU A 3 8.473 14.332 -34.624 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.125 16.479 -34.775 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.996 15.820 -33.608 1.00 0.00 H new ATOM 0 HG LEU A 3 7.990 15.478 -32.023 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.010 16.830 -32.496 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.766 15.585 -33.743 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.340 17.279 -34.082 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.038 17.881 -31.375 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.355 18.319 -32.960 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.388 17.370 -31.806 1.00 0.00 H new ATOM 42 N GLY A 4 6.001 13.514 -32.591 1.00 50.00 N ATOM 43 CA GLY A 4 5.652 12.638 -31.477 1.00 50.00 C ATOM 44 C GLY A 4 4.824 13.380 -30.437 1.00 50.00 C ATOM 45 O GLY A 4 5.240 14.419 -29.923 1.00 50.00 O ATOM 0 H GLY A 4 5.284 14.197 -32.835 1.00 50.00 H new ATOM 0 HA2 GLY A 4 5.092 11.779 -31.847 1.00 50.00 H new ATOM 0 HA3 GLY A 4 6.561 12.252 -31.015 1.00 50.00 H new ATOM 49 N SER A 5 3.649 12.840 -30.128 1.00 50.00 N ATOM 50 CA SER A 5 2.770 13.459 -29.143 1.00 50.00 C ATOM 51 C SER A 5 3.432 13.480 -27.769 1.00 50.00 C ATOM 52 O SER A 5 3.168 14.367 -26.959 1.00 50.00 O ATOM 53 CB SER A 5 1.450 12.689 -29.068 1.00 50.00 C ATOM 54 OG SER A 5 1.682 11.420 -28.472 1.00 50.00 O ATOM 0 H SER A 5 3.286 11.982 -30.542 1.00 50.00 H new ATOM 0 HA SER A 5 2.574 14.486 -29.451 1.00 50.00 H new ATOM 0 HB2 SER A 5 0.721 13.250 -28.484 1.00 50.00 H new ATOM 0 HB3 SER A 5 1.031 12.564 -30.066 1.00 50.00 H new ATOM 0 HG SER A 5 0.839 10.924 -28.420 1.00 50.00 H new ATOM 60 N ASP A 6 4.291 12.491 -27.518 1.00 50.00 N ATOM 61 CA ASP A 6 5.002 12.385 -26.242 1.00 50.00 C ATOM 62 C ASP A 6 4.174 12.961 -25.096 1.00 50.00 C ATOM 63 O ASP A 6 4.678 13.732 -24.278 1.00 50.00 O ATOM 64 CB ASP A 6 6.355 13.103 -26.325 1.00 50.00 C ATOM 65 CG ASP A 6 6.164 14.611 -26.489 1.00 50.00 C ATOM 66 OD1 ASP A 6 5.102 15.099 -26.148 1.00 50.00 O ATOM 67 OD2 ASP A 6 7.090 15.254 -26.956 1.00 50.00 O ATOM 0 H ASP A 6 4.512 11.750 -28.183 1.00 50.00 H new ATOM 0 HA ASP A 6 5.170 11.327 -26.041 1.00 50.00 H new ATOM 0 HB2 ASP A 6 6.934 12.902 -25.424 1.00 50.00 H new ATOM 0 HB3 ASP A 6 6.928 12.712 -27.166 1.00 50.00 H new ATOM 73 N THR A 7 2.900 12.584 -25.046 1.00 50.00 N ATOM 74 CA THR A 7 2.009 13.074 -23.998 1.00 50.00 C ATOM 75 C THR A 7 2.143 12.242 -22.722 1.00 50.00 C ATOM 76 O THR A 7 2.614 11.103 -22.749 1.00 50.00 O ATOM 77 CB THR A 7 0.559 13.039 -24.488 1.00 50.00 C ATOM 78 OG1 THR A 7 0.310 11.797 -25.132 1.00 50.00 O ATOM 79 CG2 THR A 7 0.318 14.184 -25.472 1.00 50.00 C ATOM 0 H THR A 7 2.464 11.947 -25.712 1.00 50.00 H new ATOM 0 HA THR A 7 2.293 14.101 -23.767 1.00 50.00 H new ATOM 0 HB THR A 7 -0.114 13.151 -23.638 1.00 50.00 H new ATOM 0 HG1 THR A 7 -0.476 11.881 -25.711 1.00 50.00 H new ATOM 0 HG21 THR A 7 -0.715 14.155 -25.818 1.00 50.00 H new ATOM 0 HG22 THR A 7 0.508 15.136 -24.976 1.00 50.00 H new ATOM 0 HG23 THR A 7 0.989 14.079 -26.324 1.00 50.00 H new ATOM 87 N LYS A 8 1.726 12.833 -21.609 1.00 25.00 N ATOM 88 CA LYS A 8 1.792 12.177 -20.306 1.00 25.00 C ATOM 89 C LYS A 8 0.751 11.081 -20.202 1.00 25.00 C ATOM 90 O LYS A 8 -0.433 11.371 -20.008 1.00 25.00 O ATOM 91 CB LYS A 8 1.507 13.190 -19.202 1.00 50.00 C ATOM 92 CG LYS A 8 1.907 14.609 -19.646 1.00 50.00 C ATOM 93 CD LYS A 8 0.645 15.445 -19.916 1.00 50.00 C ATOM 94 CE LYS A 8 -0.156 14.840 -21.079 1.00 50.00 C ATOM 95 NZ LYS A 8 -1.452 15.565 -21.213 1.00 50.00 N ATOM 0 H LYS A 8 1.335 13.775 -21.582 1.00 25.00 H new ATOM 0 HA LYS A 8 2.790 11.753 -20.198 1.00 25.00 H new ATOM 0 HB2 LYS A 8 0.447 13.169 -18.947 1.00 50.00 H new ATOM 0 HB3 LYS A 8 2.057 12.917 -18.301 1.00 50.00 H new ATOM 0 HG2 LYS A 8 2.511 15.085 -18.874 1.00 50.00 H new ATOM 0 HG3 LYS A 8 2.521 14.559 -20.545 1.00 50.00 H new ATOM 0 HD2 LYS A 8 0.026 15.482 -19.019 1.00 50.00 H new ATOM 0 HD3 LYS A 8 0.924 16.472 -20.153 1.00 50.00 H new ATOM 0 HE2 LYS A 8 0.413 14.914 -22.006 1.00 50.00 H new ATOM 0 HE3 LYS A 8 -0.336 13.780 -20.900 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 -1.998 15.158 -22.000 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 -1.995 15.472 -20.331 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 -1.269 16.571 -21.402 1.00 50.00 H new ATOM 108 N LEU A 9 1.168 9.831 -20.325 1.00 16.66 N ATOM 109 CA LEU A 9 0.214 8.734 -20.244 1.00 16.66 C ATOM 110 C LEU A 9 0.792 7.525 -19.515 1.00 16.66 C ATOM 111 O LEU A 9 2.004 7.400 -19.338 1.00 16.66 O ATOM 112 CB LEU A 9 -0.233 8.365 -21.649 1.00 25.00 C ATOM 113 CG LEU A 9 -1.043 9.531 -22.238 1.00 25.00 C ATOM 114 CD1 LEU A 9 -0.735 9.689 -23.718 1.00 50.00 C ATOM 115 CD2 LEU A 9 -2.537 9.272 -22.046 1.00 50.00 C ATOM 0 H LEU A 9 2.137 9.553 -20.478 1.00 16.66 H new ATOM 0 HA LEU A 9 -0.646 9.062 -19.660 1.00 16.66 H new ATOM 0 HB2 LEU A 9 0.633 8.153 -22.276 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.839 7.459 -21.626 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.767 10.449 -21.720 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -1.315 10.518 -24.124 1.00 50.00 H new ATOM 0 HD12 LEU A 9 0.328 9.891 -23.849 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.997 8.771 -24.244 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -3.107 10.101 -22.465 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.814 8.348 -22.553 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.757 9.182 -20.982 1.00 50.00 H new ATOM 127 N TYR A 10 -0.110 6.663 -19.064 1.00 25.00 N ATOM 128 CA TYR A 10 0.249 5.469 -18.308 1.00 25.00 C ATOM 129 C TYR A 10 0.831 4.367 -19.195 1.00 25.00 C ATOM 130 O TYR A 10 2.019 4.371 -19.520 1.00 25.00 O ATOM 131 CB TYR A 10 -1.024 4.975 -17.624 1.00 25.00 C ATOM 132 CG TYR A 10 -1.748 6.168 -17.041 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.082 7.053 -16.183 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.085 6.394 -17.362 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.747 8.151 -15.649 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.745 7.499 -16.827 1.00 25.00 C ATOM 137 CZ TYR A 10 -3.080 8.379 -15.973 1.00 25.00 C ATOM 138 OH TYR A 10 -3.745 9.468 -15.446 1.00 25.00 O ATOM 0 H TYR A 10 -1.113 6.772 -19.212 1.00 25.00 H new ATOM 0 HA TYR A 10 1.026 5.719 -17.585 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.662 4.457 -18.340 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.779 4.259 -16.839 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.045 6.881 -15.935 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.607 5.717 -18.022 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.229 8.826 -14.984 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.781 7.676 -17.076 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.668 9.479 -15.776 1.00 25.00 H new ATOM 148 N CYS A 11 -0.017 3.410 -19.544 1.00 16.66 N ATOM 149 CA CYS A 11 0.375 2.268 -20.347 1.00 16.66 C ATOM 150 C CYS A 11 1.408 2.629 -21.388 1.00 16.66 C ATOM 151 O CYS A 11 1.299 3.631 -22.094 1.00 16.66 O ATOM 152 CB CYS A 11 -0.865 1.684 -21.055 1.00 16.66 C ATOM 153 SG CYS A 11 -0.369 0.394 -22.267 1.00 16.66 S ATOM 0 H CYS A 11 -1.001 3.407 -19.275 1.00 16.66 H new ATOM 0 HA CYS A 11 0.817 1.534 -19.674 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.544 1.256 -20.317 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.408 2.480 -21.564 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.432 -0.160 -22.770 1.00 16.66 H new ATOM 158 N ILE A 12 2.396 1.754 -21.486 1.00 16.66 N ATOM 159 CA ILE A 12 3.460 1.894 -22.452 1.00 16.66 C ATOM 160 C ILE A 12 2.821 2.057 -23.822 1.00 16.66 C ATOM 161 O ILE A 12 3.480 2.318 -24.828 1.00 16.66 O ATOM 162 CB ILE A 12 4.323 0.627 -22.374 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.533 -0.563 -22.941 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.648 0.348 -20.896 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.395 -1.830 -22.924 1.00 50.00 C ATOM 0 H ILE A 12 2.478 0.927 -20.894 1.00 16.66 H new ATOM 0 HA ILE A 12 4.092 2.761 -22.259 1.00 16.66 H new ATOM 0 HB ILE A 12 5.240 0.765 -22.947 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.629 -0.722 -22.353 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.215 -0.345 -23.961 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.261 -0.550 -20.822 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.192 1.195 -20.477 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.721 0.201 -20.341 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.823 -2.665 -23.328 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.286 -1.672 -23.532 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.691 -2.055 -21.899 1.00 50.00 H new ATOM 177 N CYS A 13 1.508 1.881 -23.808 1.00 16.66 N ATOM 178 CA CYS A 13 0.671 1.977 -24.988 1.00 16.66 C ATOM 179 C CYS A 13 0.221 3.426 -25.221 1.00 16.66 C ATOM 180 O CYS A 13 -0.192 3.778 -26.325 1.00 16.66 O ATOM 181 CB CYS A 13 -0.544 1.062 -24.781 1.00 16.66 C ATOM 182 SG CYS A 13 -0.366 0.190 -23.171 1.00 16.66 S ATOM 0 H CYS A 13 0.987 1.663 -22.958 1.00 16.66 H new ATOM 0 HA CYS A 13 1.232 1.666 -25.869 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.463 1.648 -24.793 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.615 0.340 -25.595 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.684 -1.062 -23.318 1.00 16.66 H new ATOM 187 N LYS A 14 0.313 4.255 -24.173 1.00 16.66 N ATOM 188 CA LYS A 14 -0.073 5.672 -24.259 1.00 16.66 C ATOM 189 C LYS A 14 -1.594 5.855 -24.207 1.00 16.66 C ATOM 190 O LYS A 14 -2.234 6.053 -25.240 1.00 16.66 O ATOM 191 CB LYS A 14 0.467 6.300 -25.550 1.00 25.00 C ATOM 192 CG LYS A 14 1.986 6.114 -25.616 1.00 25.00 C ATOM 193 CD LYS A 14 2.517 6.678 -26.939 1.00 25.00 C ATOM 194 CE LYS A 14 2.320 8.197 -26.975 1.00 25.00 C ATOM 195 NZ LYS A 14 3.272 8.796 -27.952 1.00 25.00 N ATOM 0 H LYS A 14 0.652 3.970 -23.254 1.00 16.66 H new ATOM 0 HA LYS A 14 0.363 6.173 -23.395 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.004 5.836 -26.417 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.219 7.361 -25.582 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.461 6.621 -24.776 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.237 5.056 -25.533 1.00 25.00 H new ATOM 0 HD2 LYS A 14 3.574 6.437 -27.049 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.996 6.215 -27.777 1.00 25.00 H new ATOM 0 HE2 LYS A 14 1.294 8.435 -27.257 1.00 25.00 H new ATOM 0 HE3 LYS A 14 2.485 8.620 -25.984 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 2.916 9.724 -28.259 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 4.202 8.914 -27.503 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 3.363 8.169 -28.777 1.00 25.00 H new ATOM 208 N THR A 15 -2.169 5.789 -23.003 1.00 25.00 N ATOM 209 CA THR A 15 -3.619 5.954 -22.848 1.00 25.00 C ATOM 210 C THR A 15 -3.977 6.604 -21.506 1.00 25.00 C ATOM 211 O THR A 15 -3.264 6.437 -20.517 1.00 25.00 O ATOM 212 CB THR A 15 -4.292 4.584 -22.939 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.631 3.688 -22.061 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.205 4.060 -24.374 1.00 50.00 C ATOM 0 H THR A 15 -1.663 5.625 -22.133 1.00 25.00 H new ATOM 0 HA THR A 15 -3.972 6.610 -23.644 1.00 25.00 H new ATOM 0 HB THR A 15 -5.341 4.669 -22.657 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.261 3.373 -21.380 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.686 3.084 -24.435 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.709 4.755 -25.046 1.00 50.00 H new ATOM 0 HG23 THR A 15 -3.159 3.968 -24.665 1.00 50.00 H new ATOM 222 N PRO A 16 -5.075 7.329 -21.458 1.00 50.00 N ATOM 223 CA PRO A 16 -5.554 8.006 -20.211 1.00 50.00 C ATOM 224 C PRO A 16 -6.147 7.010 -19.213 1.00 50.00 C ATOM 225 O PRO A 16 -6.329 5.837 -19.536 1.00 50.00 O ATOM 226 CB PRO A 16 -6.626 8.976 -20.717 1.00 50.00 C ATOM 227 CG PRO A 16 -7.155 8.345 -21.961 1.00 50.00 C ATOM 228 CD PRO A 16 -5.985 7.589 -22.591 1.00 50.00 C ATOM 0 HA PRO A 16 -4.745 8.501 -19.673 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.415 9.114 -19.978 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.204 9.960 -20.921 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.978 7.668 -21.733 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.543 9.100 -22.645 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.315 6.661 -23.059 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.498 8.181 -23.366 1.00 50.00 H new ATOM 236 N TYR A 17 -6.433 7.476 -17.997 1.00 25.00 N ATOM 237 CA TYR A 17 -6.986 6.602 -16.975 1.00 25.00 C ATOM 238 C TYR A 17 -8.451 6.353 -17.222 1.00 25.00 C ATOM 239 O TYR A 17 -9.235 7.280 -17.429 1.00 25.00 O ATOM 240 CB TYR A 17 -6.850 7.216 -15.580 1.00 25.00 C ATOM 241 CG TYR A 17 -7.036 6.171 -14.484 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.159 4.797 -14.776 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.066 6.591 -13.152 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.308 3.868 -13.737 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.213 5.657 -12.125 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.333 4.301 -12.415 1.00 50.00 C ATOM 247 OH TYR A 17 -7.475 3.390 -11.389 1.00 50.00 O ATOM 0 H TYR A 17 -6.291 8.442 -17.703 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.425 5.669 -17.025 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.868 7.678 -15.480 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.589 8.008 -15.457 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.138 4.460 -15.802 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.975 7.641 -12.916 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.403 2.816 -13.963 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.234 5.989 -11.098 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.471 3.862 -10.530 1.00 50.00 H new ATOM 257 N ASP A 18 -8.812 5.098 -17.164 1.00 25.00 N ATOM 258 CA ASP A 18 -10.187 4.703 -17.346 1.00 25.00 C ATOM 259 C ASP A 18 -10.519 3.582 -16.376 1.00 25.00 C ATOM 260 O ASP A 18 -9.899 2.520 -16.410 1.00 25.00 O ATOM 261 CB ASP A 18 -10.397 4.252 -18.785 1.00 50.00 C ATOM 262 CG ASP A 18 -10.546 5.461 -19.704 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.589 5.262 -20.907 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.614 6.565 -19.194 1.00 50.00 O ATOM 0 H ASP A 18 -8.169 4.326 -16.991 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.849 5.546 -17.146 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.553 3.643 -19.109 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.286 3.625 -18.850 1.00 50.00 H new ATOM 270 N GLU A 19 -11.494 3.817 -15.511 1.00 25.00 N ATOM 271 CA GLU A 19 -11.885 2.805 -14.543 1.00 25.00 C ATOM 272 C GLU A 19 -12.291 1.534 -15.277 1.00 25.00 C ATOM 273 O GLU A 19 -12.713 0.550 -14.670 1.00 25.00 O ATOM 274 CB GLU A 19 -13.045 3.311 -13.687 1.00 50.00 C ATOM 275 CG GLU A 19 -12.608 4.566 -12.927 1.00 50.00 C ATOM 276 CD GLU A 19 -13.740 5.051 -12.026 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.836 4.530 -12.153 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.494 5.936 -11.223 1.00 50.00 O ATOM 0 H GLU A 19 -12.023 4.688 -15.459 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.041 2.590 -13.888 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.905 3.536 -14.317 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.357 2.538 -12.985 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.723 4.349 -12.328 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.332 5.350 -13.632 1.00 50.00 H new ATOM 286 N SER A 20 -12.122 1.567 -16.595 1.00 50.00 N ATOM 287 CA SER A 20 -12.430 0.419 -17.443 1.00 50.00 C ATOM 288 C SER A 20 -11.132 -0.311 -17.716 1.00 50.00 C ATOM 289 O SER A 20 -11.103 -1.510 -17.990 1.00 50.00 O ATOM 290 CB SER A 20 -13.054 0.881 -18.760 1.00 50.00 C ATOM 291 OG SER A 20 -14.341 1.429 -18.502 1.00 50.00 O ATOM 0 H SER A 20 -11.772 2.380 -17.102 1.00 50.00 H new ATOM 0 HA SER A 20 -13.144 -0.237 -16.944 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.417 1.627 -19.236 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.135 0.042 -19.452 1.00 50.00 H new ATOM 0 HG SER A 20 -14.744 1.728 -19.344 1.00 50.00 H new ATOM 297 N LYS A 21 -10.061 0.454 -17.596 1.00 16.66 N ATOM 298 CA LYS A 21 -8.722 -0.039 -17.776 1.00 16.66 C ATOM 299 C LYS A 21 -8.170 -0.282 -16.394 1.00 16.66 C ATOM 300 O LYS A 21 -8.264 0.582 -15.528 1.00 16.66 O ATOM 301 CB LYS A 21 -7.925 1.047 -18.496 1.00 16.66 C ATOM 302 CG LYS A 21 -6.908 0.425 -19.446 1.00 16.66 C ATOM 303 CD LYS A 21 -7.626 -0.190 -20.660 1.00 25.00 C ATOM 304 CE LYS A 21 -7.805 0.870 -21.752 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.510 1.085 -22.455 1.00 50.00 N ATOM 0 H LYS A 21 -10.106 1.447 -17.368 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.678 -0.957 -18.362 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.603 1.694 -19.053 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.413 1.674 -17.766 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.199 1.183 -19.779 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.334 -0.342 -18.926 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -7.049 -1.030 -21.047 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.597 -0.582 -20.359 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.567 0.550 -22.462 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -8.151 1.805 -21.312 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -6.686 1.230 -23.470 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -6.037 1.924 -22.062 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -5.902 0.251 -22.325 1.00 50.00 H new ATOM 318 N PHE A 22 -7.617 -1.451 -16.171 1.00 16.66 N ATOM 319 CA PHE A 22 -7.082 -1.754 -14.864 1.00 16.66 C ATOM 320 C PHE A 22 -5.590 -1.696 -14.912 1.00 16.66 C ATOM 321 O PHE A 22 -4.983 -1.942 -15.954 1.00 16.66 O ATOM 322 CB PHE A 22 -7.555 -3.090 -14.401 1.00 16.66 C ATOM 323 CG PHE A 22 -7.007 -4.107 -15.328 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.549 -4.231 -16.602 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.931 -4.890 -14.933 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.011 -5.143 -17.494 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.391 -5.814 -15.813 1.00 16.66 C ATOM 328 CZ PHE A 22 -5.927 -5.943 -17.108 1.00 16.66 C ATOM 0 H PHE A 22 -7.526 -2.195 -16.862 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.438 -1.014 -14.148 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.221 -3.282 -13.381 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.644 -3.128 -14.392 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.388 -3.617 -16.895 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.516 -4.779 -13.942 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.426 -5.238 -18.486 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.561 -6.433 -15.506 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.505 -6.655 -17.801 1.00 16.66 H new ATOM 338 N TYR A 23 -5.000 -1.279 -13.813 1.00 16.66 N ATOM 339 CA TYR A 23 -3.581 -1.079 -13.803 1.00 16.66 C ATOM 340 C TYR A 23 -2.804 -1.817 -12.759 1.00 16.66 C ATOM 341 O TYR A 23 -3.310 -2.409 -11.805 1.00 16.66 O ATOM 342 CB TYR A 23 -3.341 0.387 -13.591 1.00 16.66 C ATOM 343 CG TYR A 23 -3.994 1.118 -14.703 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.353 1.392 -14.644 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.243 1.529 -15.788 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.958 2.084 -15.678 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.843 2.221 -16.819 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.205 2.508 -16.773 1.00 50.00 C ATOM 349 OH TYR A 23 -5.801 3.204 -17.804 1.00 50.00 O ATOM 0 H TYR A 23 -5.476 -1.077 -12.934 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.225 -1.473 -14.755 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.749 0.706 -12.632 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.272 0.600 -13.569 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.936 1.067 -13.795 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.187 1.308 -15.828 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.016 2.296 -15.637 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.254 2.542 -17.666 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.129 3.421 -18.483 1.00 50.00 H new ATOM 359 N ILE A 24 -1.530 -1.667 -12.988 1.00 16.66 N ATOM 360 CA ILE A 24 -0.477 -2.193 -12.142 1.00 16.66 C ATOM 361 C ILE A 24 0.665 -1.187 -12.204 1.00 16.66 C ATOM 362 O ILE A 24 1.046 -0.756 -13.300 1.00 16.66 O ATOM 363 CB ILE A 24 0.020 -3.570 -12.609 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.539 -3.482 -14.046 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.095 -4.627 -12.518 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.490 -2.806 -14.963 1.00 16.66 C ATOM 0 H ILE A 24 -1.175 -1.157 -13.797 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.855 -2.332 -11.129 1.00 16.66 H new ATOM 0 HB ILE A 24 0.832 -3.876 -11.949 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.473 -2.920 -14.065 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.761 -4.482 -14.418 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.712 -5.590 -12.855 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.432 -4.712 -11.485 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.932 -4.328 -13.149 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.096 -2.756 -15.978 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.414 -3.384 -14.961 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.692 -1.797 -14.602 1.00 16.66 H new ATOM 378 N GLY A 25 1.171 -0.765 -11.048 1.00 16.66 N ATOM 379 CA GLY A 25 2.221 0.242 -11.023 1.00 16.66 C ATOM 380 C GLY A 25 3.632 -0.335 -10.935 1.00 16.66 C ATOM 381 O GLY A 25 3.977 -1.054 -9.997 1.00 16.66 O ATOM 0 H GLY A 25 0.875 -1.100 -10.131 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.145 0.854 -11.922 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.056 0.903 -10.172 1.00 16.66 H new ATOM 385 N CYS A 26 4.454 0.057 -11.906 1.00 16.66 N ATOM 386 CA CYS A 26 5.852 -0.327 -11.957 1.00 16.66 C ATOM 387 C CYS A 26 6.463 -0.058 -10.574 1.00 16.66 C ATOM 388 O CYS A 26 6.562 1.094 -10.155 1.00 16.66 O ATOM 389 CB CYS A 26 6.512 0.566 -13.031 1.00 16.66 C ATOM 390 SG CYS A 26 7.816 -0.313 -14.005 1.00 16.66 S ATOM 0 H CYS A 26 4.162 0.653 -12.681 1.00 16.66 H new ATOM 0 HA CYS A 26 5.995 -1.379 -12.205 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.744 0.933 -13.712 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.953 1.438 -12.549 1.00 16.66 H new ATOM 395 N ASP A 27 6.859 -1.109 -9.857 1.00 16.66 N ATOM 396 CA ASP A 27 7.432 -0.913 -8.530 1.00 16.66 C ATOM 397 C ASP A 27 8.705 -0.122 -8.656 1.00 16.66 C ATOM 398 O ASP A 27 9.016 0.740 -7.834 1.00 16.66 O ATOM 399 CB ASP A 27 7.728 -2.253 -7.856 1.00 25.00 C ATOM 400 CG ASP A 27 6.426 -2.924 -7.436 1.00 25.00 C ATOM 401 OD1 ASP A 27 6.484 -4.058 -6.990 1.00 25.00 O ATOM 402 OD2 ASP A 27 5.389 -2.294 -7.566 1.00 25.00 O ATOM 0 H ASP A 27 6.796 -2.080 -10.163 1.00 16.66 H new ATOM 0 HA ASP A 27 6.712 -0.373 -7.915 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.276 -2.900 -8.540 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.365 -2.098 -6.985 1.00 25.00 H new ATOM 408 N ARG A 28 9.434 -0.433 -9.707 1.00 16.66 N ATOM 409 CA ARG A 28 10.683 0.228 -9.982 1.00 16.66 C ATOM 410 C ARG A 28 10.491 1.355 -10.997 1.00 16.66 C ATOM 411 O ARG A 28 11.144 2.394 -10.896 1.00 16.66 O ATOM 412 CB ARG A 28 11.691 -0.800 -10.494 1.00 16.66 C ATOM 413 CG ARG A 28 12.819 -0.082 -11.221 1.00 16.66 C ATOM 414 CD ARG A 28 13.814 -1.100 -11.773 1.00 50.00 C ATOM 415 NE ARG A 28 14.465 -1.813 -10.681 1.00 50.00 N ATOM 416 CZ ARG A 28 15.402 -1.231 -9.940 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.754 0.003 -10.183 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.970 -1.893 -8.969 1.00 50.00 N ATOM 0 H ARG A 28 9.176 -1.147 -10.388 1.00 16.66 H new ATOM 0 HA ARG A 28 11.062 0.677 -9.064 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.091 -1.380 -9.662 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.200 -1.504 -11.166 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.414 0.521 -12.034 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.325 0.601 -10.539 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.299 -1.808 -12.422 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.562 -0.594 -12.383 1.00 50.00 H new ATOM 0 HE ARG A 28 14.196 -2.777 -10.482 1.00 50.00 H new ATOM 0 HH11 ARG A 28 15.310 0.520 -10.942 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.473 0.450 -9.614 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.695 -2.857 -8.779 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.689 -1.447 -8.400 1.00 50.00 H new ATOM 431 N CYS A 29 9.610 1.160 -11.986 1.00 16.66 N ATOM 432 CA CYS A 29 9.401 2.188 -12.983 1.00 16.66 C ATOM 433 C CYS A 29 8.478 3.286 -12.438 1.00 16.66 C ATOM 434 O CYS A 29 8.581 4.445 -12.833 1.00 16.66 O ATOM 435 CB CYS A 29 8.829 1.580 -14.275 1.00 16.66 C ATOM 436 SG CYS A 29 8.476 -0.249 -14.092 1.00 16.66 S ATOM 0 H CYS A 29 9.048 0.317 -12.107 1.00 16.66 H new ATOM 0 HA CYS A 29 10.364 2.641 -13.220 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.911 2.101 -14.545 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.535 1.733 -15.091 1.00 16.66 H new ATOM 0 HG CYS A 29 8.136 -0.743 -15.246 1.00 16.66 H new ATOM 441 N GLN A 30 7.600 2.903 -11.509 1.00 16.66 N ATOM 442 CA GLN A 30 6.670 3.840 -10.872 1.00 16.66 C ATOM 443 C GLN A 30 5.519 4.278 -11.794 1.00 16.66 C ATOM 444 O GLN A 30 4.927 5.333 -11.570 1.00 16.66 O ATOM 445 CB GLN A 30 7.459 5.064 -10.355 1.00 16.66 C ATOM 446 CG GLN A 30 7.288 6.286 -11.278 1.00 16.66 C ATOM 447 CD GLN A 30 8.511 7.193 -11.175 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.736 7.817 -10.140 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.319 7.300 -12.194 1.00 16.66 N ATOM 0 H GLN A 30 7.513 1.942 -11.178 1.00 16.66 H new ATOM 0 HA GLN A 30 6.197 3.319 -10.039 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.120 5.317 -9.350 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.516 4.810 -10.280 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.154 5.958 -12.309 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.391 6.839 -11.001 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.130 6.781 -13.052 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.140 7.903 -12.133 1.00 16.66 H new ATOM 458 N ASN A 31 5.173 3.483 -12.818 1.00 16.66 N ATOM 459 CA ASN A 31 4.076 3.867 -13.697 1.00 16.66 C ATOM 460 C ASN A 31 3.135 2.716 -13.984 1.00 16.66 C ATOM 461 O ASN A 31 3.362 1.588 -13.548 1.00 16.66 O ATOM 462 CB ASN A 31 4.570 4.499 -14.968 1.00 16.66 C ATOM 463 CG ASN A 31 5.721 3.699 -15.563 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.504 2.647 -16.157 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.943 4.142 -15.438 1.00 50.00 N ATOM 0 H ASN A 31 5.625 2.598 -13.048 1.00 16.66 H new ATOM 0 HA ASN A 31 3.502 4.620 -13.158 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.755 4.561 -15.689 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.897 5.519 -14.768 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.720 3.614 -15.834 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.120 5.017 -14.944 1.00 50.00 H new ATOM 472 N TRP A 32 2.021 3.043 -14.630 1.00 16.66 N ATOM 473 CA TRP A 32 0.969 2.063 -14.863 1.00 16.66 C ATOM 474 C TRP A 32 0.638 1.747 -16.310 1.00 16.66 C ATOM 475 O TRP A 32 0.649 2.615 -17.181 1.00 16.66 O ATOM 476 CB TRP A 32 -0.279 2.667 -14.290 1.00 16.66 C ATOM 477 CG TRP A 32 0.168 3.922 -13.734 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.320 5.079 -14.379 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.655 4.099 -12.445 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.774 6.013 -13.485 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.032 5.431 -12.268 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.765 3.214 -11.409 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.526 5.863 -11.065 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.258 3.625 -10.221 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.647 4.945 -10.029 1.00 16.66 C ATOM 0 H TRP A 32 1.825 3.973 -14.999 1.00 16.66 H new ATOM 0 HA TRP A 32 1.321 1.131 -14.421 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.039 2.818 -15.057 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.719 2.026 -13.527 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.120 5.251 -15.426 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.902 7.003 -13.694 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.458 2.187 -11.541 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.815 6.894 -10.925 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.351 2.919 -9.409 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.044 5.258 -9.074 1.00 16.66 H new ATOM 496 N TYR A 33 0.232 0.508 -16.512 1.00 16.66 N ATOM 497 CA TYR A 33 -0.250 0.063 -17.823 1.00 16.66 C ATOM 498 C TYR A 33 -1.450 -0.861 -17.642 1.00 16.66 C ATOM 499 O TYR A 33 -1.649 -1.418 -16.553 1.00 16.66 O ATOM 500 CB TYR A 33 0.838 -0.691 -18.591 1.00 16.66 C ATOM 501 CG TYR A 33 2.159 -0.392 -17.963 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.608 -1.193 -16.923 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.925 0.692 -18.399 1.00 16.66 C ATOM 504 CE1 TYR A 33 3.821 -0.918 -16.310 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.142 0.971 -17.794 1.00 16.66 C ATOM 506 CZ TYR A 33 4.597 0.170 -16.745 1.00 50.00 C ATOM 507 OH TYR A 33 5.800 0.458 -16.140 1.00 50.00 O ATOM 0 H TYR A 33 0.223 -0.214 -15.791 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.532 0.949 -18.392 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.643 -1.763 -18.569 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.840 -0.389 -19.638 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.013 -2.031 -16.591 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.569 1.313 -19.208 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.169 -1.540 -15.499 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.736 1.806 -18.134 1.00 16.66 H new ATOM 0 HH TYR A 33 5.974 1.421 -16.200 1.00 50.00 H new ATOM 517 N HIS A 34 -2.221 -1.061 -18.716 1.00 16.66 N ATOM 518 CA HIS A 34 -3.329 -1.983 -18.649 1.00 16.66 C ATOM 519 C HIS A 34 -2.703 -3.356 -18.625 1.00 16.66 C ATOM 520 O HIS A 34 -1.715 -3.601 -19.322 1.00 16.66 O ATOM 521 CB HIS A 34 -4.254 -1.853 -19.870 1.00 16.66 C ATOM 522 CG HIS A 34 -4.131 -0.470 -20.426 1.00 16.66 C ATOM 523 ND1 HIS A 34 -4.083 -0.214 -21.784 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.017 0.741 -19.811 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.942 1.114 -21.938 1.00 16.66 C ATOM 526 NE2 HIS A 34 -3.898 1.745 -20.764 1.00 16.66 N ATOM 0 H HIS A 34 -2.093 -0.602 -19.618 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.946 -1.785 -17.773 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.984 -2.589 -20.627 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.286 -2.054 -19.584 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -4.143 -0.906 -22.531 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -4.019 0.897 -18.742 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.873 1.609 -22.895 1.00 16.66 H new ATOM 534 N GLY A 35 -3.224 -4.234 -17.809 1.00 16.66 N ATOM 535 CA GLY A 35 -2.629 -5.550 -17.713 1.00 16.66 C ATOM 536 C GLY A 35 -2.247 -6.092 -19.077 1.00 16.66 C ATOM 537 O GLY A 35 -1.149 -6.615 -19.260 1.00 16.66 O ATOM 0 H GLY A 35 -4.037 -4.074 -17.214 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.744 -5.504 -17.078 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.330 -6.233 -17.233 1.00 16.66 H new ATOM 541 N ARG A 36 -3.140 -5.955 -20.034 1.00 16.66 N ATOM 542 CA ARG A 36 -2.856 -6.430 -21.372 1.00 16.66 C ATOM 543 C ARG A 36 -1.973 -5.437 -22.090 1.00 16.66 C ATOM 544 O ARG A 36 -1.318 -5.778 -23.076 1.00 16.66 O ATOM 545 CB ARG A 36 -4.152 -6.654 -22.151 1.00 16.66 C ATOM 546 CG ARG A 36 -4.981 -5.359 -22.160 1.00 16.66 C ATOM 547 CD ARG A 36 -6.406 -5.651 -21.687 1.00 50.00 C ATOM 548 NE ARG A 36 -7.087 -6.518 -22.641 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.303 -6.993 -22.390 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.907 -6.684 -21.276 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.892 -7.769 -23.258 1.00 50.00 N ATOM 0 H ARG A 36 -4.057 -5.525 -19.914 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.334 -7.384 -21.303 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -3.926 -6.959 -23.173 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.726 -7.462 -21.697 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.518 -4.616 -21.511 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.001 -4.937 -23.165 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -6.381 -6.126 -20.706 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.958 -4.718 -21.575 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.623 -6.764 -23.515 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.446 -6.078 -20.597 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.840 -7.049 -21.084 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.419 -8.011 -24.129 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.825 -8.134 -23.066 1.00 50.00 H new ATOM 564 N CYS A 37 -1.946 -4.205 -21.599 1.00 16.66 N ATOM 565 CA CYS A 37 -1.117 -3.208 -22.234 1.00 16.66 C ATOM 566 C CYS A 37 0.283 -3.769 -22.378 1.00 16.66 C ATOM 567 O CYS A 37 1.034 -3.395 -23.279 1.00 16.66 O ATOM 568 CB CYS A 37 -1.069 -1.913 -21.418 1.00 16.66 C ATOM 569 SG CYS A 37 -0.537 -0.527 -22.497 1.00 16.66 S ATOM 0 H CYS A 37 -2.474 -3.885 -20.787 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.541 -2.969 -23.209 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.051 -1.701 -20.994 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.378 -2.023 -20.582 1.00 16.66 H new ATOM 0 HG CYS A 37 0.307 0.224 -21.854 1.00 16.66 H new ATOM 574 N VAL A 38 0.619 -4.677 -21.466 1.00 16.66 N ATOM 575 CA VAL A 38 1.928 -5.310 -21.466 1.00 16.66 C ATOM 576 C VAL A 38 1.805 -6.822 -21.624 1.00 16.66 C ATOM 577 O VAL A 38 2.768 -7.561 -21.412 1.00 16.66 O ATOM 578 CB VAL A 38 2.658 -4.950 -20.178 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.627 -3.437 -20.027 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.963 -5.569 -18.965 1.00 16.66 C ATOM 0 H VAL A 38 -0.000 -4.989 -20.718 1.00 16.66 H new ATOM 0 HA VAL A 38 2.503 -4.944 -22.316 1.00 16.66 H new ATOM 0 HB VAL A 38 3.679 -5.328 -20.229 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.144 -3.152 -19.111 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.122 -2.976 -20.881 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.592 -3.097 -19.980 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.503 -5.297 -18.058 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.940 -5.198 -18.903 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.949 -6.654 -19.068 1.00 16.66 H new ATOM 590 N GLY A 39 0.620 -7.271 -22.023 1.00 16.66 N ATOM 591 CA GLY A 39 0.382 -8.697 -22.241 1.00 16.66 C ATOM 592 C GLY A 39 0.375 -9.480 -20.942 1.00 16.66 C ATOM 593 O GLY A 39 1.008 -10.531 -20.836 1.00 16.66 O ATOM 0 H GLY A 39 -0.188 -6.674 -22.202 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.573 -8.831 -22.750 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.153 -9.096 -22.900 1.00 16.66 H new ATOM 597 N ILE A 40 -0.334 -8.962 -19.956 1.00 16.66 N ATOM 598 CA ILE A 40 -0.409 -9.614 -18.659 1.00 16.66 C ATOM 599 C ILE A 40 -1.843 -10.063 -18.374 1.00 16.66 C ATOM 600 O ILE A 40 -2.780 -9.627 -19.042 1.00 16.66 O ATOM 601 CB ILE A 40 0.065 -8.624 -17.584 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.177 -9.255 -16.727 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.114 -8.200 -16.707 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.183 -8.617 -15.338 1.00 16.66 C ATOM 0 H ILE A 40 -0.865 -8.094 -20.027 1.00 16.66 H new ATOM 0 HA ILE A 40 0.229 -10.498 -18.652 1.00 16.66 H new ATOM 0 HB ILE A 40 0.471 -7.739 -18.074 1.00 16.66 H new ATOM 0 HG12 ILE A 40 1.019 -10.330 -16.643 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.145 -9.112 -17.207 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.769 -7.498 -15.948 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.874 -7.721 -17.325 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.541 -9.078 -16.222 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.972 -9.067 -14.735 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.363 -7.546 -15.430 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.219 -8.783 -14.857 1.00 16.66 H new ATOM 616 N LEU A 41 -2.010 -10.915 -17.369 1.00 16.66 N ATOM 617 CA LEU A 41 -3.339 -11.380 -17.004 1.00 16.66 C ATOM 618 C LEU A 41 -4.203 -10.203 -16.581 1.00 16.66 C ATOM 619 O LEU A 41 -3.709 -9.105 -16.334 1.00 16.66 O ATOM 620 CB LEU A 41 -3.302 -12.437 -15.896 1.00 25.00 C ATOM 621 CG LEU A 41 -2.912 -13.800 -16.481 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.434 -13.794 -16.873 1.00 50.00 C ATOM 623 CD2 LEU A 41 -3.152 -14.886 -15.431 1.00 50.00 C ATOM 0 H LEU A 41 -1.252 -11.293 -16.800 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.772 -11.854 -17.885 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.587 -12.144 -15.127 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.278 -12.505 -15.415 1.00 25.00 H new ATOM 0 HG LEU A 41 -3.517 -13.999 -17.365 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.164 -14.765 -17.288 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.259 -13.019 -17.619 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.825 -13.594 -15.992 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.876 -15.857 -15.842 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.545 -14.680 -14.549 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -4.206 -14.896 -15.152 1.00 50.00 H new ATOM 635 N GLN A 42 -5.501 -10.438 -16.536 1.00 16.66 N ATOM 636 CA GLN A 42 -6.451 -9.392 -16.182 1.00 16.66 C ATOM 637 C GLN A 42 -6.485 -9.169 -14.681 1.00 16.66 C ATOM 638 O GLN A 42 -6.261 -8.060 -14.198 1.00 16.66 O ATOM 639 CB GLN A 42 -7.835 -9.805 -16.696 1.00 16.66 C ATOM 640 CG GLN A 42 -8.955 -9.191 -15.841 1.00 16.66 C ATOM 641 CD GLN A 42 -10.179 -10.097 -15.886 1.00 25.00 C ATOM 642 OE1 GLN A 42 -10.014 -11.390 -15.811 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.309 -9.617 -15.990 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.925 -11.343 -16.740 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.146 -8.452 -16.641 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.950 -9.487 -17.732 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.920 -10.892 -16.685 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.617 -9.069 -14.812 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.209 -8.199 -16.213 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.430 -8.606 -16.048 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -12.123 -10.231 -16.018 1.00 25.00 H new ATOM 652 N SER A 43 -6.761 -10.235 -13.952 1.00 16.66 N ATOM 653 CA SER A 43 -6.815 -10.154 -12.509 1.00 16.66 C ATOM 654 C SER A 43 -5.414 -9.946 -11.975 1.00 16.66 C ATOM 655 O SER A 43 -5.226 -9.587 -10.814 1.00 16.66 O ATOM 656 CB SER A 43 -7.414 -11.434 -11.927 1.00 50.00 C ATOM 657 OG SER A 43 -8.762 -11.561 -12.364 1.00 50.00 O ATOM 0 H SER A 43 -6.950 -11.161 -14.335 1.00 16.66 H new ATOM 0 HA SER A 43 -7.448 -9.316 -12.216 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.833 -12.299 -12.246 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.373 -11.406 -10.838 1.00 50.00 H new ATOM 0 HG SER A 43 -9.150 -12.382 -11.994 1.00 50.00 H new ATOM 663 N GLU A 44 -4.431 -10.199 -12.839 1.00 16.66 N ATOM 664 CA GLU A 44 -3.040 -10.073 -12.449 1.00 16.66 C ATOM 665 C GLU A 44 -2.808 -8.823 -11.638 1.00 16.66 C ATOM 666 O GLU A 44 -1.808 -8.714 -10.955 1.00 16.66 O ATOM 667 CB GLU A 44 -2.099 -10.101 -13.656 1.00 16.66 C ATOM 668 CG GLU A 44 -1.006 -11.155 -13.391 1.00 16.66 C ATOM 669 CD GLU A 44 -0.158 -11.389 -14.632 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.967 -11.835 -14.482 1.00 50.00 O ATOM 671 OE2 GLU A 44 -0.648 -11.133 -15.713 1.00 50.00 O ATOM 0 H GLU A 44 -4.577 -10.490 -13.806 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.812 -10.939 -11.827 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.652 -10.346 -14.563 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.651 -9.120 -13.811 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.370 -10.825 -12.569 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -1.468 -12.092 -13.080 1.00 16.66 H new ATOM 679 N ALA A 45 -3.721 -7.881 -11.723 1.00 16.66 N ATOM 680 CA ALA A 45 -3.573 -6.651 -10.976 1.00 16.66 C ATOM 681 C ALA A 45 -3.775 -6.891 -9.472 1.00 16.66 C ATOM 682 O ALA A 45 -3.000 -6.397 -8.654 1.00 16.66 O ATOM 683 CB ALA A 45 -4.581 -5.623 -11.501 1.00 25.00 C ATOM 0 H ALA A 45 -4.564 -7.941 -12.294 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.561 -6.270 -11.112 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.476 -4.693 -10.943 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.392 -5.435 -12.558 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.593 -6.009 -11.376 1.00 25.00 H new ATOM 689 N GLU A 46 -4.828 -7.630 -9.109 1.00 16.66 N ATOM 690 CA GLU A 46 -5.120 -7.890 -7.693 1.00 16.66 C ATOM 691 C GLU A 46 -4.408 -9.121 -7.122 1.00 16.66 C ATOM 692 O GLU A 46 -3.885 -9.078 -6.009 1.00 16.66 O ATOM 693 CB GLU A 46 -6.628 -8.050 -7.494 1.00 25.00 C ATOM 694 CG GLU A 46 -7.322 -6.708 -7.733 1.00 25.00 C ATOM 695 CD GLU A 46 -8.814 -6.842 -7.450 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.465 -5.819 -7.321 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.283 -7.965 -7.367 1.00 50.00 O ATOM 0 H GLU A 46 -5.485 -8.054 -9.764 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.739 -7.026 -7.148 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.018 -8.800 -8.182 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.836 -8.404 -6.484 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.887 -5.943 -7.089 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.165 -6.385 -8.762 1.00 25.00 H new ATOM 705 N LEU A 47 -4.430 -10.218 -7.860 1.00 16.66 N ATOM 706 CA LEU A 47 -3.823 -11.465 -7.388 1.00 16.66 C ATOM 707 C LEU A 47 -2.362 -11.282 -7.009 1.00 16.66 C ATOM 708 O LEU A 47 -1.826 -12.042 -6.202 1.00 16.66 O ATOM 709 CB LEU A 47 -3.944 -12.536 -8.470 1.00 16.66 C ATOM 710 CG LEU A 47 -3.528 -11.928 -9.810 1.00 16.66 C ATOM 711 CD1 LEU A 47 -2.003 -11.727 -9.849 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.983 -12.828 -10.971 1.00 16.66 C ATOM 0 H LEU A 47 -4.857 -10.277 -8.784 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.359 -11.775 -6.491 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.310 -13.390 -8.229 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.968 -12.905 -8.524 1.00 16.66 H new ATOM 0 HG LEU A 47 -4.010 -10.957 -9.919 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.718 -11.294 -10.808 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.704 -11.056 -9.044 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.506 -12.689 -9.723 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.679 -12.382 -11.918 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.524 -13.812 -10.870 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.068 -12.929 -10.949 1.00 16.66 H new ATOM 724 N ILE A 48 -1.720 -10.281 -7.583 1.00 16.66 N ATOM 725 CA ILE A 48 -0.320 -10.031 -7.274 1.00 16.66 C ATOM 726 C ILE A 48 -0.224 -9.175 -6.036 1.00 16.66 C ATOM 727 O ILE A 48 -1.227 -8.692 -5.512 1.00 16.66 O ATOM 728 CB ILE A 48 0.396 -9.310 -8.420 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.504 -8.209 -8.955 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.752 -10.282 -9.548 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.429 -6.994 -8.060 1.00 25.00 C ATOM 0 H ILE A 48 -2.135 -9.636 -8.255 1.00 16.66 H new ATOM 0 HA ILE A 48 0.160 -10.997 -7.118 1.00 16.66 H new ATOM 0 HB ILE A 48 1.323 -8.883 -8.038 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.203 -7.943 -9.968 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.533 -8.565 -9.012 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.259 -9.742 -10.347 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.410 -11.061 -9.163 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.159 -10.736 -9.938 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.078 -6.212 -8.453 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.753 -7.262 -7.054 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.598 -6.630 -8.026 1.00 25.00 H new ATOM 743 N ASP A 49 0.988 -9.019 -5.564 1.00 25.00 N ATOM 744 CA ASP A 49 1.230 -8.249 -4.368 1.00 25.00 C ATOM 745 C ASP A 49 2.680 -7.795 -4.336 1.00 25.00 C ATOM 746 O ASP A 49 3.203 -7.366 -3.308 1.00 25.00 O ATOM 747 CB ASP A 49 0.910 -9.144 -3.193 1.00 25.00 C ATOM 748 CG ASP A 49 1.139 -8.409 -1.876 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.135 -9.064 -0.847 1.00 50.00 O ATOM 750 OD2 ASP A 49 1.314 -7.203 -1.916 1.00 50.00 O ATOM 0 H ASP A 49 1.825 -9.416 -5.991 1.00 25.00 H new ATOM 0 HA ASP A 49 0.608 -7.354 -4.335 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.126 -9.476 -3.254 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.534 -10.037 -3.230 1.00 25.00 H new ATOM 756 N GLU A 50 3.303 -7.889 -5.499 1.00 16.66 N ATOM 757 CA GLU A 50 4.680 -7.493 -5.686 1.00 16.66 C ATOM 758 C GLU A 50 4.888 -7.278 -7.171 1.00 16.66 C ATOM 759 O GLU A 50 5.938 -7.603 -7.727 1.00 16.66 O ATOM 760 CB GLU A 50 5.626 -8.580 -5.167 1.00 50.00 C ATOM 761 CG GLU A 50 5.373 -9.887 -5.923 1.00 50.00 C ATOM 762 CD GLU A 50 6.214 -11.007 -5.320 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.007 -10.719 -4.440 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.050 -12.139 -5.745 1.00 50.00 O ATOM 0 H GLU A 50 2.859 -8.246 -6.345 1.00 16.66 H new ATOM 0 HA GLU A 50 4.895 -6.580 -5.131 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.662 -8.267 -5.298 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.471 -8.731 -4.099 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.316 -10.147 -5.873 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.621 -9.761 -6.977 1.00 50.00 H new ATOM 772 N TYR A 51 3.852 -6.738 -7.812 1.00 16.66 N ATOM 773 CA TYR A 51 3.895 -6.495 -9.233 1.00 16.66 C ATOM 774 C TYR A 51 4.896 -5.430 -9.570 1.00 16.66 C ATOM 775 O TYR A 51 5.087 -4.461 -8.841 1.00 16.66 O ATOM 776 CB TYR A 51 2.540 -6.039 -9.765 1.00 16.66 C ATOM 777 CG TYR A 51 2.757 -5.516 -11.167 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.154 -4.184 -11.356 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.596 -6.361 -12.269 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.384 -3.700 -12.647 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.826 -5.874 -13.559 1.00 16.66 C ATOM 782 CZ TYR A 51 3.219 -4.548 -13.749 1.00 16.66 C ATOM 783 OH TYR A 51 3.434 -4.074 -15.028 1.00 16.66 O ATOM 0 H TYR A 51 2.979 -6.465 -7.361 1.00 16.66 H new ATOM 0 HA TYR A 51 4.177 -7.440 -9.696 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.831 -6.867 -9.770 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.119 -5.262 -9.127 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.282 -3.533 -10.504 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.295 -7.388 -12.124 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.688 -2.674 -12.794 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.699 -6.525 -14.411 1.00 16.66 H new ATOM 0 HH TYR A 51 3.276 -4.794 -15.674 1.00 16.66 H new ATOM 793 N VAL A 52 5.484 -5.610 -10.723 1.00 16.66 N ATOM 794 CA VAL A 52 6.435 -4.662 -11.246 1.00 16.66 C ATOM 795 C VAL A 52 6.158 -4.469 -12.713 1.00 16.66 C ATOM 796 O VAL A 52 5.526 -5.312 -13.349 1.00 16.66 O ATOM 797 CB VAL A 52 7.866 -5.122 -11.041 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.794 -3.942 -11.364 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.047 -5.572 -9.582 1.00 50.00 C ATOM 0 H VAL A 52 5.319 -6.416 -11.326 1.00 16.66 H new ATOM 0 HA VAL A 52 6.323 -3.721 -10.708 1.00 16.66 H new ATOM 0 HB VAL A 52 8.105 -5.963 -11.692 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.831 -4.246 -11.224 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.643 -3.633 -12.398 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.568 -3.109 -10.699 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.074 -5.904 -9.428 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.832 -4.738 -8.915 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.364 -6.394 -9.367 1.00 50.00 H new ATOM 809 N CYS A 53 6.621 -3.368 -13.252 1.00 16.66 N ATOM 810 CA CYS A 53 6.402 -3.081 -14.618 1.00 16.66 C ATOM 811 C CYS A 53 7.377 -3.831 -15.456 1.00 16.66 C ATOM 812 O CYS A 53 8.430 -4.265 -14.987 1.00 16.66 O ATOM 813 CB CYS A 53 6.529 -1.595 -14.878 1.00 16.66 C ATOM 814 SG CYS A 53 8.106 -0.904 -14.170 1.00 16.66 S ATOM 0 H CYS A 53 7.155 -2.660 -12.747 1.00 16.66 H new ATOM 0 HA CYS A 53 5.391 -3.392 -14.881 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.500 -1.410 -15.952 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.676 -1.075 -14.442 1.00 16.66 H new ATOM 0 HG CYS A 53 8.812 -0.371 -15.122 1.00 16.66 H new ATOM 819 N PRO A 54 7.050 -3.991 -16.678 1.00 16.66 N ATOM 820 CA PRO A 54 7.906 -4.710 -17.621 1.00 16.66 C ATOM 821 C PRO A 54 9.017 -3.805 -18.116 1.00 16.66 C ATOM 822 O PRO A 54 10.100 -4.262 -18.482 1.00 16.66 O ATOM 823 CB PRO A 54 6.907 -5.075 -18.683 1.00 16.66 C ATOM 824 CG PRO A 54 6.035 -3.887 -18.777 1.00 16.66 C ATOM 825 CD PRO A 54 5.814 -3.495 -17.331 1.00 16.66 C ATOM 0 HA PRO A 54 8.435 -5.576 -17.223 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.395 -5.288 -19.634 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.341 -5.965 -18.409 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.509 -3.085 -19.342 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.095 -4.118 -19.278 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.697 -2.418 -17.215 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.920 -3.960 -16.916 1.00 16.66 H new ATOM 833 N GLN A 55 8.748 -2.505 -18.067 1.00 16.66 N ATOM 834 CA GLN A 55 9.740 -1.519 -18.450 1.00 16.66 C ATOM 835 C GLN A 55 10.821 -1.510 -17.385 1.00 16.66 C ATOM 836 O GLN A 55 12.003 -1.320 -17.672 1.00 16.66 O ATOM 837 CB GLN A 55 9.103 -0.131 -18.559 1.00 16.66 C ATOM 838 CG GLN A 55 8.012 -0.147 -19.632 1.00 16.66 C ATOM 839 CD GLN A 55 8.620 -0.481 -20.990 1.00 50.00 C ATOM 840 OE1 GLN A 55 9.627 0.107 -21.383 1.00 50.00 O ATOM 841 NE2 GLN A 55 8.064 -1.397 -21.737 1.00 50.00 N ATOM 0 H GLN A 55 7.855 -2.115 -17.767 1.00 16.66 H new ATOM 0 HA GLN A 55 10.162 -1.772 -19.423 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.678 0.161 -17.599 1.00 16.66 H new ATOM 0 HB3 GLN A 55 9.862 0.610 -18.810 1.00 16.66 H new ATOM 0 HG2 GLN A 55 7.249 -0.882 -19.375 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.518 0.824 -19.674 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.229 -1.884 -21.410 1.00 50.00 H new ATOM 0 HE22 GLN A 55 8.465 -1.625 -22.647 1.00 50.00 H new ATOM 850 N CYS A 56 10.389 -1.737 -16.144 1.00 16.66 N ATOM 851 CA CYS A 56 11.306 -1.777 -15.017 1.00 16.66 C ATOM 852 C CYS A 56 11.950 -3.160 -14.918 1.00 16.66 C ATOM 853 O CYS A 56 13.094 -3.295 -14.480 1.00 16.66 O ATOM 854 CB CYS A 56 10.568 -1.472 -13.702 1.00 16.66 C ATOM 855 SG CYS A 56 8.838 -0.907 -14.007 1.00 16.66 S ATOM 0 H CYS A 56 9.411 -1.895 -15.900 1.00 16.66 H new ATOM 0 HA CYS A 56 12.074 -1.021 -15.178 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.555 -2.365 -13.077 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.110 -0.704 -13.150 1.00 16.66 H new ATOM 0 HG CYS A 56 8.329 -0.451 -12.901 1.00 16.66 H new ATOM 860 N GLN A 57 11.198 -4.180 -15.317 1.00 16.66 N ATOM 861 CA GLN A 57 11.681 -5.557 -15.262 1.00 16.66 C ATOM 862 C GLN A 57 13.040 -5.692 -15.939 1.00 16.66 C ATOM 863 O GLN A 57 13.842 -6.549 -15.572 1.00 16.66 O ATOM 864 CB GLN A 57 10.675 -6.490 -15.939 1.00 25.00 C ATOM 865 CG GLN A 57 11.085 -7.945 -15.705 1.00 25.00 C ATOM 866 CD GLN A 57 10.146 -8.879 -16.463 1.00 50.00 C ATOM 867 OE1 GLN A 57 9.358 -9.679 -15.798 1.00 50.00 O flip ATOM 868 NE2 GLN A 57 10.129 -8.878 -17.694 1.00 50.00 N flip ATOM 0 H GLN A 57 10.251 -4.080 -15.682 1.00 16.66 H new ATOM 0 HA GLN A 57 11.791 -5.834 -14.214 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.676 -6.315 -15.540 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.633 -6.281 -17.008 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.112 -8.100 -16.037 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.056 -8.173 -14.639 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.746 -8.252 -18.212 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.498 -9.503 -18.196 1.00 50.00 H new ATOM 877 N SER A 58 13.296 -4.851 -16.930 1.00 25.00 N ATOM 878 CA SER A 58 14.566 -4.906 -17.643 1.00 25.00 C ATOM 879 C SER A 58 15.730 -4.978 -16.657 1.00 25.00 C ATOM 880 O SER A 58 16.752 -5.602 -16.937 1.00 25.00 O ATOM 881 CB SER A 58 14.721 -3.671 -18.531 1.00 50.00 C ATOM 882 OG SER A 58 15.893 -3.808 -19.323 1.00 50.00 O ATOM 0 H SER A 58 12.652 -4.131 -17.257 1.00 25.00 H new ATOM 0 HA SER A 58 14.575 -5.801 -18.264 1.00 25.00 H new ATOM 0 HB2 SER A 58 13.846 -3.557 -19.171 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.786 -2.773 -17.917 1.00 50.00 H new ATOM 0 HG SER A 58 15.995 -3.019 -19.895 1.00 50.00 H new ATOM 888 N THR A 59 15.570 -4.333 -15.503 1.00 50.00 N ATOM 889 CA THR A 59 16.620 -4.331 -14.485 1.00 50.00 C ATOM 890 C THR A 59 16.272 -5.259 -13.320 1.00 50.00 C ATOM 891 O THR A 59 17.075 -5.434 -12.402 1.00 50.00 O ATOM 892 CB THR A 59 16.827 -2.911 -13.957 1.00 50.00 C ATOM 893 OG1 THR A 59 15.624 -2.450 -13.356 1.00 50.00 O ATOM 894 CG2 THR A 59 17.211 -1.985 -15.113 1.00 50.00 C ATOM 0 H THR A 59 14.732 -3.809 -15.250 1.00 50.00 H new ATOM 0 HA THR A 59 17.537 -4.694 -14.950 1.00 50.00 H new ATOM 0 HB THR A 59 17.626 -2.912 -13.216 1.00 50.00 H new ATOM 0 HG1 THR A 59 14.862 -2.935 -13.736 1.00 50.00 H new ATOM 0 HG21 THR A 59 17.358 -0.973 -14.735 1.00 50.00 H new ATOM 0 HG22 THR A 59 18.134 -2.339 -15.572 1.00 50.00 H new ATOM 0 HG23 THR A 59 16.414 -1.982 -15.857 1.00 50.00 H new ATOM 902 N GLU A 60 15.078 -5.850 -13.354 1.00 50.00 N ATOM 903 CA GLU A 60 14.653 -6.756 -12.284 1.00 50.00 C ATOM 904 C GLU A 60 14.170 -8.087 -12.850 1.00 50.00 C ATOM 905 O GLU A 60 13.653 -8.151 -13.965 1.00 50.00 O ATOM 906 CB GLU A 60 13.526 -6.115 -11.470 1.00 50.00 C ATOM 907 CG GLU A 60 14.020 -4.806 -10.854 1.00 50.00 C ATOM 908 CD GLU A 60 12.942 -4.216 -9.953 1.00 50.00 C ATOM 909 OE1 GLU A 60 13.063 -4.352 -8.747 1.00 50.00 O ATOM 910 OE2 GLU A 60 12.009 -3.635 -10.483 1.00 50.00 O ATOM 0 H GLU A 60 14.394 -5.721 -14.100 1.00 50.00 H new ATOM 0 HA GLU A 60 15.514 -6.941 -11.641 1.00 50.00 H new ATOM 0 HB2 GLU A 60 12.664 -5.925 -12.110 1.00 50.00 H new ATOM 0 HB3 GLU A 60 13.197 -6.797 -10.686 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.929 -4.985 -10.279 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.276 -4.097 -11.642 1.00 50.00 H new ATOM 918 N ASP A 61 14.336 -9.150 -12.070 1.00 50.00 N ATOM 919 CA ASP A 61 13.909 -10.477 -12.498 1.00 50.00 C ATOM 920 C ASP A 61 12.417 -10.482 -12.816 1.00 50.00 C ATOM 921 O ASP A 61 11.974 -11.151 -13.749 1.00 50.00 O ATOM 922 CB ASP A 61 14.203 -11.501 -11.401 1.00 50.00 C ATOM 923 CG ASP A 61 13.954 -12.912 -11.925 1.00 50.00 C ATOM 924 OD1 ASP A 61 14.057 -13.840 -11.138 1.00 50.00 O ATOM 925 OD2 ASP A 61 13.664 -13.045 -13.101 1.00 50.00 O ATOM 0 H ASP A 61 14.761 -9.119 -11.143 1.00 50.00 H new ATOM 0 HA ASP A 61 14.462 -10.743 -13.399 1.00 50.00 H new ATOM 0 HB2 ASP A 61 15.237 -11.404 -11.069 1.00 50.00 H new ATOM 0 HB3 ASP A 61 13.571 -11.309 -10.534 1.00 50.00 H new ATOM 931 N ALA A 62 11.649 -9.731 -12.030 1.00 50.00 N ATOM 932 CA ALA A 62 10.203 -9.653 -12.230 1.00 50.00 C ATOM 933 C ALA A 62 9.749 -8.196 -12.272 1.00 50.00 C ATOM 934 O ALA A 62 9.024 -7.848 -13.190 1.00 0.00 O ATOM 935 CB ALA A 62 9.481 -10.381 -11.095 1.00 50.00 C ATOM 936 OXT ALA A 62 10.133 -7.451 -11.387 1.00 0.00 O ATOM 0 H ALA A 62 12.000 -9.171 -11.253 1.00 50.00 H new ATOM 0 HA ALA A 62 9.958 -10.127 -13.180 1.00 50.00 H new ATOM 0 HB1 ALA A 62 8.404 -10.319 -11.250 1.00 50.00 H new ATOM 0 HB2 ALA A 62 9.786 -11.427 -11.082 1.00 50.00 H new ATOM 0 HB3 ALA A 62 9.738 -9.916 -10.143 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.743 -3.695 -3.334 1.00 0.00 N ATOM 944 CA ALA B 1 3.213 -3.612 -4.723 1.00 0.00 C ATOM 945 C ALA B 1 2.410 -2.325 -4.880 1.00 0.00 C ATOM 946 O ALA B 1 1.532 -2.026 -4.070 1.00 0.00 O ATOM 947 CB ALA B 1 2.317 -4.827 -4.998 1.00 0.00 C ATOM 0 H1 ALA B 1 4.291 -4.572 -3.223 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.357 -2.877 -3.147 1.00 0.00 H new ATOM 0 H3 ALA B 1 2.951 -3.695 -2.660 1.00 0.00 H new ATOM 0 HA ALA B 1 4.038 -3.608 -5.435 1.00 0.00 H new ATOM 0 HB1 ALA B 1 1.927 -4.769 -6.014 1.00 0.00 H new ATOM 0 HB2 ALA B 1 2.899 -5.742 -4.884 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.487 -4.835 -4.291 1.00 0.00 H new ATOM 954 N ARG B 2 2.711 -1.568 -5.930 1.00 0.00 N ATOM 955 CA ARG B 2 2.008 -0.316 -6.187 1.00 0.00 C ATOM 956 C ARG B 2 0.950 -0.526 -7.266 1.00 0.00 C ATOM 957 O ARG B 2 0.849 0.257 -8.210 1.00 0.00 O ATOM 958 CB ARG B 2 3.000 0.760 -6.641 1.00 0.00 C ATOM 959 CG ARG B 2 2.478 2.143 -6.247 1.00 0.00 C ATOM 960 CD ARG B 2 3.319 3.226 -6.926 1.00 0.00 C ATOM 961 NE ARG B 2 4.737 2.881 -6.870 1.00 0.00 N ATOM 962 CZ ARG B 2 5.339 2.266 -7.886 1.00 0.00 C ATOM 963 NH1 ARG B 2 4.658 1.937 -8.951 1.00 0.00 N ATOM 964 NH2 ARG B 2 6.612 1.990 -7.821 1.00 0.00 N ATOM 0 H ARG B 2 3.433 -1.798 -6.613 1.00 0.00 H new ATOM 0 HA ARG B 2 1.523 0.011 -5.267 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.975 0.585 -6.185 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.139 0.707 -7.721 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.433 2.244 -6.539 1.00 0.00 H new ATOM 0 HG3 ARG B 2 2.519 2.263 -5.164 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.007 3.340 -7.964 1.00 0.00 H new ATOM 0 HD3 ARG B 2 3.152 4.185 -6.436 1.00 0.00 H new ATOM 0 HE ARG B 2 5.276 3.116 -6.037 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.662 2.151 -9.006 1.00 0.00 H new ATOM 0 HH12 ARG B 2 5.122 1.466 -9.728 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.147 2.245 -6.991 1.00 0.00 H new ATOM 0 HH22 ARG B 2 7.072 1.519 -8.600 1.00 0.00 H new ATOM 977 N THR B 3 0.168 -1.593 -7.123 1.00 0.00 N ATOM 978 CA THR B 3 -0.873 -1.898 -8.097 1.00 0.00 C ATOM 979 C THR B 3 -1.889 -0.762 -8.155 1.00 0.00 C ATOM 980 O THR B 3 -2.243 -0.181 -7.129 1.00 0.00 O ATOM 981 CB THR B 3 -1.585 -3.199 -7.711 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.615 -4.196 -7.429 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.484 -3.669 -8.865 1.00 0.00 C ATOM 0 H THR B 3 0.235 -2.254 -6.349 1.00 0.00 H new ATOM 0 HA THR B 3 -0.410 -2.015 -9.077 1.00 0.00 H new ATOM 0 HB THR B 3 -2.202 -3.024 -6.830 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.902 -4.721 -6.653 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.986 -4.594 -8.582 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.229 -2.903 -9.081 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.876 -3.843 -9.752 1.00 0.00 H new HETATM 991 N M3L B 4 -2.356 -0.453 -9.361 1.00 0.00 N HETATM 992 CA M3L B 4 -3.335 0.614 -9.548 1.00 0.00 C HETATM 993 CB M3L B 4 -2.772 1.644 -10.553 1.00 0.00 C HETATM 994 CG M3L B 4 -2.448 2.985 -9.864 1.00 0.00 C HETATM 995 CD M3L B 4 -3.108 4.134 -10.643 1.00 0.00 C HETATM 996 CE M3L B 4 -2.262 4.486 -11.884 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.148 4.850 -13.051 1.00 0.00 N HETATM 998 C M3L B 4 -4.650 0.011 -10.055 1.00 0.00 C HETATM 999 O M3L B 4 -5.259 0.499 -11.007 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.359 5.519 -14.133 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -4.217 5.783 -12.606 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -3.737 3.606 -13.619 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.938 2.946 -13.956 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -4.326 3.100 -12.854 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -4.379 3.860 -14.463 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -4.820 5.304 -11.834 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -3.765 6.689 -12.203 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -4.851 6.040 -13.454 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -1.904 6.429 -13.742 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -1.578 4.845 -14.484 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -3.020 5.771 -14.962 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -2.809 2.974 -8.836 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -1.369 3.133 -9.822 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -1.598 5.318 -11.653 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.630 3.639 -12.151 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.114 3.846 -10.948 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -3.208 5.009 -10.001 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.870 1.245 -11.018 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.496 1.809 -11.351 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.531 1.121 -8.603 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.072 -1.070 -9.402 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.303 -1.763 -9.776 1.00 0.00 C ATOM 1024 C GLN B 5 -7.517 -0.843 -9.681 1.00 0.00 C ATOM 1025 O GLN B 5 -7.546 0.086 -8.873 1.00 0.00 O ATOM 1026 CB GLN B 5 -6.507 -2.981 -8.869 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.627 -2.536 -7.407 1.00 0.00 C ATOM 1028 CD GLN B 5 -5.250 -2.189 -6.847 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -4.766 -1.073 -7.034 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -4.589 -3.083 -6.166 1.00 0.00 N ATOM 0 H GLN B 5 -4.579 -1.485 -8.611 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.205 -2.084 -10.813 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.406 -3.520 -9.168 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -5.670 -3.671 -8.980 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -7.285 -1.670 -7.336 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -7.079 -3.330 -6.813 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.992 -4.007 -6.012 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -3.669 -2.858 -5.787 1.00 0.00 H new ATOM 1039 N THR B 6 -8.523 -1.121 -10.510 1.00 0.00 N ATOM 1040 CA THR B 6 -9.751 -0.327 -10.517 1.00 0.00 C ATOM 1041 C THR B 6 -10.901 -1.120 -9.910 1.00 0.00 C ATOM 1042 O THR B 6 -12.070 -0.793 -10.112 1.00 0.00 O ATOM 1043 CB THR B 6 -10.112 0.070 -11.949 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.203 -1.097 -12.754 1.00 0.00 O ATOM 1045 CG2 THR B 6 -9.040 1.000 -12.510 1.00 0.00 C ATOM 0 H THR B 6 -8.512 -1.887 -11.183 1.00 0.00 H new ATOM 0 HA THR B 6 -9.582 0.570 -9.922 1.00 0.00 H new ATOM 0 HB THR B 6 -11.071 0.587 -11.951 1.00 0.00 H new ATOM 0 HG1 THR B 6 -10.436 -0.844 -13.672 1.00 0.00 H new ATOM 0 HG21 THR B 6 -9.300 1.281 -13.531 1.00 0.00 H new ATOM 0 HG22 THR B 6 -8.976 1.896 -11.892 1.00 0.00 H new ATOM 0 HG23 THR B 6 -8.078 0.488 -12.509 1.00 0.00 H new ATOM 1053 N ALA B 7 -10.557 -2.167 -9.171 1.00 0.00 N ATOM 1054 CA ALA B 7 -11.566 -3.016 -8.538 1.00 0.00 C ATOM 1055 C ALA B 7 -11.361 -3.058 -7.025 1.00 0.00 C ATOM 1056 O ALA B 7 -10.703 -2.189 -6.454 1.00 0.00 O ATOM 1057 CB ALA B 7 -11.484 -4.430 -9.117 1.00 0.00 C ATOM 0 H ALA B 7 -9.593 -2.450 -8.994 1.00 0.00 H new ATOM 0 HA ALA B 7 -12.553 -2.599 -8.740 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -12.237 -5.061 -8.644 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -11.664 -4.394 -10.191 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -10.493 -4.843 -8.928 1.00 0.00 H new ATOM 1063 N ARG B 8 -11.939 -4.068 -6.382 1.00 0.00 N ATOM 1064 CA ARG B 8 -11.824 -4.211 -4.934 1.00 0.00 C ATOM 1065 C ARG B 8 -10.362 -4.207 -4.500 1.00 0.00 C ATOM 1066 O ARG B 8 -9.496 -4.741 -5.192 1.00 0.00 O ATOM 1067 CB ARG B 8 -12.479 -5.519 -4.491 1.00 0.00 C ATOM 1068 CG ARG B 8 -13.976 -5.476 -4.797 1.00 0.00 C ATOM 1069 CD ARG B 8 -14.640 -6.747 -4.265 1.00 0.00 C ATOM 1070 NE ARG B 8 -13.999 -7.926 -4.836 1.00 0.00 N ATOM 1071 CZ ARG B 8 -14.174 -9.131 -4.303 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -14.932 -9.275 -3.250 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -13.588 -10.170 -4.832 1.00 0.00 N ATOM 0 H ARG B 8 -12.489 -4.796 -6.838 1.00 0.00 H new ATOM 0 HA ARG B 8 -12.329 -3.366 -4.467 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -12.017 -6.361 -5.006 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -12.321 -5.673 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -14.427 -4.597 -4.337 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -14.136 -5.391 -5.872 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -14.569 -6.776 -3.178 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -15.701 -6.744 -4.515 1.00 0.00 H new ATOM 0 HE ARG B 8 -13.406 -7.824 -5.659 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -15.390 -8.463 -2.836 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -15.066 -10.200 -2.841 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.996 -10.058 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -13.722 -11.095 -4.423 1.00 0.00 H new ATOM 1086 N LYS B 9 -10.098 -3.609 -3.341 1.00 0.00 N ATOM 1087 CA LYS B 9 -8.740 -3.547 -2.807 1.00 0.00 C ATOM 1088 C LYS B 9 -8.526 -4.648 -1.773 1.00 0.00 C ATOM 1089 O LYS B 9 -9.383 -4.884 -0.922 1.00 0.00 O ATOM 1090 CB LYS B 9 -8.492 -2.184 -2.157 1.00 0.00 C ATOM 1091 CG LYS B 9 -6.994 -2.017 -1.882 1.00 0.00 C ATOM 1092 CD LYS B 9 -6.765 -0.866 -0.896 1.00 0.00 C ATOM 1093 CE LYS B 9 -6.994 0.475 -1.598 1.00 0.00 C ATOM 1094 NZ LYS B 9 -6.089 0.583 -2.777 1.00 0.00 N ATOM 0 H LYS B 9 -10.803 -3.162 -2.755 1.00 0.00 H new ATOM 0 HA LYS B 9 -8.039 -3.688 -3.630 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -8.844 -1.387 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -9.055 -2.104 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -6.586 -2.942 -1.475 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -6.465 -1.818 -2.814 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -7.442 -0.962 -0.047 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -5.750 -0.911 -0.501 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -8.033 0.558 -1.916 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -6.806 1.296 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -5.745 1.561 -2.862 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -5.280 -0.059 -2.654 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -6.609 0.323 -3.639 1.00 0.00 H new ATOM 1107 N SER B 10 -7.378 -5.314 -1.850 1.00 0.00 N ATOM 1108 CA SER B 10 -7.061 -6.388 -0.914 1.00 0.00 C ATOM 1109 C SER B 10 -8.292 -7.248 -0.635 1.00 0.00 C ATOM 1110 O SER B 10 -9.130 -6.900 0.195 1.00 0.00 O ATOM 1111 CB SER B 10 -6.543 -5.797 0.398 1.00 0.00 C ATOM 1112 OG SER B 10 -7.400 -4.738 0.806 1.00 0.00 O ATOM 0 H SER B 10 -6.655 -5.131 -2.546 1.00 0.00 H new ATOM 0 HA SER B 10 -6.292 -7.017 -1.363 1.00 0.00 H new ATOM 0 HB2 SER B 10 -6.506 -6.568 1.168 1.00 0.00 H new ATOM 0 HB3 SER B 10 -5.526 -5.428 0.268 1.00 0.00 H new ATOM 0 HG SER B 10 -8.332 -4.985 0.629 1.00 0.00 H new ATOM 1118 N THR B 11 -8.389 -8.375 -1.334 1.00 0.00 N ATOM 1119 CA THR B 11 -9.519 -9.282 -1.158 1.00 0.00 C ATOM 1120 C THR B 11 -9.222 -10.306 -0.067 1.00 0.00 C ATOM 1121 O THR B 11 -8.109 -10.369 0.453 1.00 0.00 O ATOM 1122 CB THR B 11 -9.815 -10.006 -2.474 1.00 0.00 C ATOM 1123 OG1 THR B 11 -10.919 -10.880 -2.292 1.00 0.00 O ATOM 1124 CG2 THR B 11 -8.589 -10.809 -2.905 1.00 0.00 C ATOM 0 H THR B 11 -7.703 -8.681 -2.024 1.00 0.00 H new ATOM 0 HA THR B 11 -10.389 -8.696 -0.861 1.00 0.00 H new ATOM 0 HB THR B 11 -10.054 -9.275 -3.246 1.00 0.00 H new ATOM 0 HG1 THR B 11 -11.677 -10.378 -1.926 1.00 0.00 H new ATOM 0 HG21 THR B 11 -8.802 -11.324 -3.842 1.00 0.00 H new ATOM 0 HG22 THR B 11 -7.744 -10.135 -3.045 1.00 0.00 H new ATOM 0 HG23 THR B 11 -8.345 -11.542 -2.136 1.00 0.00 H new ATOM 1132 N GLY B 12 -10.228 -11.105 0.273 1.00 0.00 N ATOM 1133 CA GLY B 12 -10.069 -12.124 1.303 1.00 0.00 C ATOM 1134 C GLY B 12 -8.865 -13.014 1.012 1.00 0.00 C ATOM 1135 O GLY B 12 -8.239 -13.547 1.929 1.00 0.00 O ATOM 0 H GLY B 12 -11.157 -11.067 -0.147 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -9.946 -11.647 2.275 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -10.971 -12.733 1.359 1.00 0.00 H new ATOM 1139 N GLY B 13 -8.544 -13.171 -0.269 1.00 0.00 N ATOM 1140 CA GLY B 13 -7.412 -14.001 -0.667 1.00 0.00 C ATOM 1141 C GLY B 13 -7.858 -15.429 -0.959 1.00 0.00 C ATOM 1142 O GLY B 13 -7.483 -16.363 -0.253 1.00 0.00 O ATOM 0 H GLY B 13 -9.047 -12.738 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -6.938 -13.576 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -6.663 -14.005 0.125 1.00 0.00 H new ATOM 1146 N LYS B 14 -8.664 -15.587 -2.005 1.00 0.00 N ATOM 1147 CA LYS B 14 -9.158 -16.905 -2.385 1.00 0.00 C ATOM 1148 C LYS B 14 -8.003 -17.814 -2.794 1.00 0.00 C ATOM 1149 O LYS B 14 -7.113 -17.404 -3.540 1.00 0.00 O ATOM 1150 CB LYS B 14 -10.143 -16.774 -3.548 1.00 0.00 C ATOM 1151 CG LYS B 14 -10.798 -18.130 -3.824 1.00 0.00 C ATOM 1152 CD LYS B 14 -11.730 -18.009 -5.031 1.00 0.00 C ATOM 1153 CE LYS B 14 -12.485 -19.325 -5.228 1.00 0.00 C ATOM 1154 NZ LYS B 14 -13.426 -19.191 -6.376 1.00 0.00 N ATOM 0 H LYS B 14 -8.987 -14.824 -2.600 1.00 0.00 H new ATOM 0 HA LYS B 14 -9.664 -17.346 -1.526 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -10.906 -16.033 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -9.624 -16.422 -4.439 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -10.034 -18.883 -4.015 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -11.359 -18.460 -2.949 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -12.435 -17.192 -4.878 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -11.155 -17.770 -5.925 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -11.781 -20.136 -5.414 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -13.034 -19.581 -4.322 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -13.939 -20.085 -6.510 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -14.105 -18.428 -6.181 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -12.891 -18.966 -7.239 1.00 0.00 H new ATOM 1167 N ALA B 15 -8.023 -19.047 -2.299 1.00 0.00 N ATOM 1168 CA ALA B 15 -6.971 -20.005 -2.620 1.00 0.00 C ATOM 1169 C ALA B 15 -7.118 -20.504 -4.054 1.00 0.00 C ATOM 1170 O ALA B 15 -7.226 -21.705 -4.235 1.00 0.00 O ATOM 1171 CB ALA B 15 -7.034 -21.192 -1.656 1.00 0.00 C ATOM 1172 OXT ALA B 15 -7.119 -19.676 -4.950 1.00 0.00 O ATOM 0 H ALA B 15 -8.750 -19.405 -1.679 1.00 0.00 H new ATOM 0 HA ALA B 15 -6.008 -19.505 -2.519 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.245 -21.903 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -6.898 -20.838 -0.634 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -8.004 -21.681 -1.744 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.475 -1.105 -12.845 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.699 -0.141 -22.884 1.00 0.00 ZN