USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 471 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 11:sc= 0.592! USER MOD Single : A 8 ASN : amide:sc= -2.87! X(o=-2.9!,f=-2.7) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -16:sc= 0.777 USER MOD Single : A 14 ASN : amide:sc= -2.35 K(o=-2.3,f=-7.1!) USER MOD Single : A 20 SER OG : rot -38:sc= 0.0461 USER MOD Single : A 21 THR OG1 : rot 42:sc= 0.934 USER MOD Single : A 22 SER OG : rot -63:sc= 1.14 USER MOD Single : A 23 SER OG : rot -89:sc= -0.354 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 68:sc= 0.174 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.287 K(o=-0.29,f=-1.8!) USER MOD Single : A 33 THR OG1 : rot 68:sc= 0.0338 USER MOD Single : A 34 LYS NZ :NH3+ 163:sc= -0.015 (180deg=-0.363) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.308 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0297) USER MOD Single : A 52 SER OG : rot 145:sc= 1.13 USER MOD Single : A 53 HIS : no HD1:sc= -0.425 X(o=-0.42,f=-0.26) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -159:sc= -0.0563 (180deg=-0.63) USER MOD ----------------------------------------------------------------- ATOM 28 N LYS A 3 7.676 5.741 6.492 1.00 0.00 N ATOM 29 CA LYS A 3 8.413 4.665 5.759 1.00 0.00 C ATOM 30 C LYS A 3 7.792 4.493 4.375 1.00 0.00 C ATOM 31 O LYS A 3 6.622 4.753 4.186 1.00 0.00 O ATOM 32 CB LYS A 3 8.303 3.357 6.541 1.00 0.00 C ATOM 33 CG LYS A 3 9.088 3.490 7.844 1.00 0.00 C ATOM 34 CD LYS A 3 8.982 2.192 8.644 1.00 0.00 C ATOM 35 CE LYS A 3 9.763 2.341 9.948 1.00 0.00 C ATOM 36 NZ LYS A 3 9.652 1.086 10.742 1.00 0.00 N ATOM 0 HA LYS A 3 9.464 4.935 5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.258 3.131 6.752 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.694 2.530 5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.133 3.712 7.629 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.700 4.323 8.430 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.937 1.966 8.856 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.377 1.359 8.063 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.810 2.557 9.734 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.375 3.182 10.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.184 1.189 11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.652 0.899 10.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.042 0.293 10.194 1.00 0.00 H new ATOM 50 N THR A 4 8.566 4.069 3.404 1.00 0.00 N ATOM 51 CA THR A 4 8.022 3.890 2.019 1.00 0.00 C ATOM 52 C THR A 4 8.258 2.453 1.555 1.00 0.00 C ATOM 53 O THR A 4 9.360 1.943 1.619 1.00 0.00 O ATOM 54 CB THR A 4 8.739 4.858 1.079 1.00 0.00 C ATOM 55 OG1 THR A 4 10.074 4.420 0.877 1.00 0.00 O ATOM 56 CG2 THR A 4 8.745 6.254 1.705 1.00 0.00 C ATOM 0 H THR A 4 9.554 3.838 3.511 1.00 0.00 H new ATOM 0 HA THR A 4 6.951 4.093 2.013 1.00 0.00 H new ATOM 0 HB THR A 4 8.222 4.890 0.120 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.179 3.514 1.235 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.255 6.949 1.039 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.719 6.587 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.265 6.221 2.662 1.00 0.00 H new ATOM 64 N GLY A 5 7.220 1.800 1.086 1.00 0.00 N ATOM 65 CA GLY A 5 7.352 0.388 0.606 1.00 0.00 C ATOM 66 C GLY A 5 7.248 0.351 -0.916 1.00 0.00 C ATOM 67 O GLY A 5 6.338 0.906 -1.496 1.00 0.00 O ATOM 0 H GLY A 5 6.280 2.189 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.308 -0.027 0.925 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.572 -0.231 1.049 1.00 0.00 H new ATOM 71 N ILE A 6 8.173 -0.296 -1.572 1.00 0.00 N ATOM 72 CA ILE A 6 8.122 -0.359 -3.059 1.00 0.00 C ATOM 73 C ILE A 6 7.119 -1.436 -3.486 1.00 0.00 C ATOM 74 O ILE A 6 7.195 -2.572 -3.063 1.00 0.00 O ATOM 75 CB ILE A 6 9.525 -0.681 -3.590 1.00 0.00 C ATOM 76 CG1 ILE A 6 10.401 0.574 -3.484 1.00 0.00 C ATOM 77 CG2 ILE A 6 9.452 -1.121 -5.057 1.00 0.00 C ATOM 78 CD1 ILE A 6 10.474 1.045 -2.026 1.00 0.00 C ATOM 0 H ILE A 6 8.960 -0.783 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 6 7.799 0.597 -3.470 1.00 0.00 H new ATOM 0 HB ILE A 6 9.952 -1.491 -2.998 1.00 0.00 H new ATOM 0 HG12 ILE A 6 11.403 0.360 -3.856 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.991 1.367 -4.110 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.455 -1.346 -5.420 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.828 -2.011 -5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.021 -0.319 -5.656 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.098 1.936 -1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.471 1.278 -1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.905 0.256 -1.410 1.00 0.00 H new ATOM 90 N VAL A 7 6.176 -1.084 -4.315 1.00 0.00 N ATOM 91 CA VAL A 7 5.161 -2.078 -4.765 1.00 0.00 C ATOM 92 C VAL A 7 5.724 -2.928 -5.905 1.00 0.00 C ATOM 93 O VAL A 7 6.266 -2.415 -6.861 1.00 0.00 O ATOM 94 CB VAL A 7 3.921 -1.333 -5.250 1.00 0.00 C ATOM 95 CG1 VAL A 7 2.925 -2.326 -5.858 1.00 0.00 C ATOM 96 CG2 VAL A 7 3.276 -0.617 -4.064 1.00 0.00 C ATOM 0 H VAL A 7 6.064 -0.147 -4.702 1.00 0.00 H new ATOM 0 HA VAL A 7 4.903 -2.733 -3.933 1.00 0.00 H new ATOM 0 HB VAL A 7 4.204 -0.605 -6.010 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.041 -1.790 -6.203 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.390 -2.838 -6.700 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.634 -3.057 -5.104 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.389 -0.081 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.993 -1.349 -3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.986 0.091 -3.636 1.00 0.00 H new ATOM 106 N ASN A 8 5.583 -4.228 -5.808 1.00 0.00 N ATOM 107 CA ASN A 8 6.092 -5.139 -6.881 1.00 0.00 C ATOM 108 C ASN A 8 4.923 -5.941 -7.449 1.00 0.00 C ATOM 109 O ASN A 8 4.496 -6.917 -6.867 1.00 0.00 O ATOM 110 CB ASN A 8 7.118 -6.095 -6.274 1.00 0.00 C ATOM 111 CG ASN A 8 8.385 -5.320 -5.899 1.00 0.00 C ATOM 112 OD1 ASN A 8 9.181 -5.786 -5.110 1.00 0.00 O ATOM 113 ND2 ASN A 8 8.607 -4.146 -6.430 1.00 0.00 N ATOM 0 H ASN A 8 5.133 -4.701 -5.024 1.00 0.00 H new ATOM 0 HA ASN A 8 6.557 -4.558 -7.677 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.701 -6.579 -5.391 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.360 -6.884 -6.986 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.447 -3.624 -6.181 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.940 -3.752 -7.093 1.00 0.00 H new ATOM 120 N VAL A 9 4.400 -5.541 -8.582 1.00 0.00 N ATOM 121 CA VAL A 9 3.254 -6.287 -9.190 1.00 0.00 C ATOM 122 C VAL A 9 3.428 -6.345 -10.707 1.00 0.00 C ATOM 123 O VAL A 9 3.777 -5.370 -11.342 1.00 0.00 O ATOM 124 CB VAL A 9 1.936 -5.584 -8.838 1.00 0.00 C ATOM 125 CG1 VAL A 9 1.685 -5.682 -7.331 1.00 0.00 C ATOM 126 CG2 VAL A 9 2.003 -4.108 -9.244 1.00 0.00 C ATOM 0 H VAL A 9 4.717 -4.730 -9.113 1.00 0.00 H new ATOM 0 HA VAL A 9 3.231 -7.303 -8.795 1.00 0.00 H new ATOM 0 HB VAL A 9 1.123 -6.070 -9.378 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.748 -5.182 -7.085 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.624 -6.731 -7.040 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.504 -5.204 -6.794 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.063 -3.618 -8.990 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.821 -3.621 -8.713 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.173 -4.033 -10.318 1.00 0.00 H new ATOM 136 N SER A 10 3.188 -7.487 -11.287 1.00 0.00 N ATOM 137 CA SER A 10 3.338 -7.628 -12.760 1.00 0.00 C ATOM 138 C SER A 10 2.358 -6.693 -13.470 1.00 0.00 C ATOM 139 O SER A 10 2.709 -6.016 -14.415 1.00 0.00 O ATOM 140 CB SER A 10 3.028 -9.072 -13.150 1.00 0.00 C ATOM 141 OG SER A 10 2.833 -9.149 -14.553 1.00 0.00 O ATOM 0 H SER A 10 2.893 -8.333 -10.800 1.00 0.00 H new ATOM 0 HA SER A 10 4.356 -7.370 -13.052 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.847 -9.725 -12.849 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.136 -9.418 -12.628 1.00 0.00 H new ATOM 0 HG SER A 10 2.635 -10.075 -14.805 1.00 0.00 H new ATOM 147 N SER A 11 1.131 -6.656 -13.020 1.00 0.00 N ATOM 148 CA SER A 11 0.110 -5.774 -13.659 1.00 0.00 C ATOM 149 C SER A 11 -0.041 -4.495 -12.840 1.00 0.00 C ATOM 150 O SER A 11 0.502 -3.465 -13.178 1.00 0.00 O ATOM 151 CB SER A 11 -1.229 -6.508 -13.692 1.00 0.00 C ATOM 152 OG SER A 11 -1.136 -7.617 -14.576 1.00 0.00 O ATOM 0 H SER A 11 0.790 -7.204 -12.230 1.00 0.00 H new ATOM 0 HA SER A 11 0.423 -5.523 -14.672 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.495 -6.848 -12.691 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.019 -5.832 -14.020 1.00 0.00 H new ATOM 0 HG SER A 11 -1.994 -8.091 -14.598 1.00 0.00 H new ATOM 158 N SER A 12 -0.774 -4.554 -11.763 1.00 0.00 N ATOM 159 CA SER A 12 -0.962 -3.343 -10.921 1.00 0.00 C ATOM 160 C SER A 12 -1.382 -3.763 -9.517 1.00 0.00 C ATOM 161 O SER A 12 -1.649 -4.920 -9.267 1.00 0.00 O ATOM 162 CB SER A 12 -2.048 -2.459 -11.528 1.00 0.00 C ATOM 163 OG SER A 12 -1.648 -2.055 -12.829 1.00 0.00 O ATOM 0 H SER A 12 -1.252 -5.392 -11.430 1.00 0.00 H new ATOM 0 HA SER A 12 -0.026 -2.787 -10.874 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.991 -3.003 -11.577 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.216 -1.585 -10.899 1.00 0.00 H new ATOM 0 HG SER A 12 -0.688 -2.216 -12.941 1.00 0.00 H new ATOM 169 N LEU A 13 -1.441 -2.828 -8.600 1.00 0.00 N ATOM 170 CA LEU A 13 -1.845 -3.160 -7.194 1.00 0.00 C ATOM 171 C LEU A 13 -3.149 -2.442 -6.855 1.00 0.00 C ATOM 172 O LEU A 13 -3.298 -1.258 -7.080 1.00 0.00 O ATOM 173 CB LEU A 13 -0.741 -2.703 -6.233 1.00 0.00 C ATOM 174 CG LEU A 13 -1.159 -2.962 -4.775 1.00 0.00 C ATOM 175 CD1 LEU A 13 -1.475 -4.453 -4.564 1.00 0.00 C ATOM 176 CD2 LEU A 13 -0.015 -2.536 -3.847 1.00 0.00 C ATOM 0 H LEU A 13 -1.226 -1.844 -8.764 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.992 -4.236 -7.098 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.185 -3.235 -6.453 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.540 -1.641 -6.378 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.056 -2.385 -4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.769 -4.620 -3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.290 -4.749 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.590 -5.048 -4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.301 -2.715 -2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.879 -3.114 -4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.192 -1.475 -3.988 1.00 0.00 H new ATOM 188 N ASN A 14 -4.098 -3.156 -6.309 1.00 0.00 N ATOM 189 CA ASN A 14 -5.401 -2.531 -5.942 1.00 0.00 C ATOM 190 C ASN A 14 -5.340 -2.023 -4.501 1.00 0.00 C ATOM 191 O ASN A 14 -4.587 -2.521 -3.689 1.00 0.00 O ATOM 192 CB ASN A 14 -6.517 -3.569 -6.076 1.00 0.00 C ATOM 193 CG ASN A 14 -6.178 -4.801 -5.239 1.00 0.00 C ATOM 194 OD1 ASN A 14 -5.692 -4.687 -4.131 1.00 0.00 O ATOM 195 ND2 ASN A 14 -6.414 -5.987 -5.730 1.00 0.00 N ATOM 0 H ASN A 14 -4.025 -4.152 -6.101 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.603 -1.693 -6.609 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.465 -3.143 -5.746 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.641 -3.851 -7.122 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.191 -6.819 -5.184 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.822 -6.082 -6.660 1.00 0.00 H new ATOM 202 N VAL A 15 -6.130 -1.028 -4.179 1.00 0.00 N ATOM 203 CA VAL A 15 -6.132 -0.467 -2.792 1.00 0.00 C ATOM 204 C VAL A 15 -7.393 -0.937 -2.072 1.00 0.00 C ATOM 205 O VAL A 15 -8.485 -0.832 -2.591 1.00 0.00 O ATOM 206 CB VAL A 15 -6.130 1.062 -2.880 1.00 0.00 C ATOM 207 CG1 VAL A 15 -6.403 1.668 -1.500 1.00 0.00 C ATOM 208 CG2 VAL A 15 -4.765 1.531 -3.384 1.00 0.00 C ATOM 0 H VAL A 15 -6.779 -0.577 -4.824 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.252 -0.804 -2.244 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.911 1.386 -3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.400 2.756 -1.573 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.376 1.332 -1.141 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.628 1.349 -0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.755 2.619 -3.449 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.989 1.202 -2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.576 1.107 -4.370 1.00 0.00 H new ATOM 218 N ARG A 16 -7.248 -1.464 -0.880 1.00 0.00 N ATOM 219 CA ARG A 16 -8.434 -1.958 -0.114 1.00 0.00 C ATOM 220 C ARG A 16 -8.660 -1.067 1.107 1.00 0.00 C ATOM 221 O ARG A 16 -7.730 -0.686 1.790 1.00 0.00 O ATOM 222 CB ARG A 16 -8.162 -3.391 0.345 1.00 0.00 C ATOM 223 CG ARG A 16 -8.006 -4.292 -0.883 1.00 0.00 C ATOM 224 CD ARG A 16 -7.744 -5.733 -0.440 1.00 0.00 C ATOM 225 NE ARG A 16 -6.430 -5.811 0.260 1.00 0.00 N ATOM 226 CZ ARG A 16 -5.324 -5.949 -0.424 1.00 0.00 C ATOM 227 NH1 ARG A 16 -5.361 -6.031 -1.727 1.00 0.00 N ATOM 228 NH2 ARG A 16 -4.178 -6.011 0.199 1.00 0.00 N ATOM 0 H ARG A 16 -6.353 -1.573 -0.403 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.321 -1.932 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.258 -3.425 0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.981 -3.747 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.907 -4.248 -1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.183 -3.937 -1.503 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.541 -6.071 0.223 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.746 -6.396 -1.305 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.393 -5.756 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.255 -5.987 -2.216 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.496 -6.139 -2.256 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.147 -5.952 1.217 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.314 -6.119 -0.332 1.00 0.00 H new ATOM 242 N GLU A 17 -9.891 -0.738 1.388 1.00 0.00 N ATOM 243 CA GLU A 17 -10.189 0.121 2.567 1.00 0.00 C ATOM 244 C GLU A 17 -10.329 -0.760 3.808 1.00 0.00 C ATOM 245 O GLU A 17 -10.057 -0.339 4.913 1.00 0.00 O ATOM 246 CB GLU A 17 -11.506 0.862 2.324 1.00 0.00 C ATOM 247 CG GLU A 17 -11.319 1.908 1.221 1.00 0.00 C ATOM 248 CD GLU A 17 -10.383 3.013 1.717 1.00 0.00 C ATOM 249 OE1 GLU A 17 -10.678 3.591 2.749 1.00 0.00 O ATOM 250 OE2 GLU A 17 -9.385 3.257 1.059 1.00 0.00 O ATOM 0 H GLU A 17 -10.706 -1.029 0.849 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.382 0.839 2.716 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.284 0.154 2.038 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.837 1.345 3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.905 1.440 0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.283 2.332 0.941 1.00 0.00 H new ATOM 257 N GLY A 18 -10.760 -1.983 3.629 1.00 0.00 N ATOM 258 CA GLY A 18 -10.932 -2.909 4.791 1.00 0.00 C ATOM 259 C GLY A 18 -9.718 -3.830 4.902 1.00 0.00 C ATOM 260 O GLY A 18 -9.103 -4.185 3.918 1.00 0.00 O ATOM 0 H GLY A 18 -11.002 -2.383 2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.050 -2.336 5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.839 -3.501 4.665 1.00 0.00 H new ATOM 264 N ALA A 19 -9.371 -4.223 6.097 1.00 0.00 N ATOM 265 CA ALA A 19 -8.198 -5.124 6.276 1.00 0.00 C ATOM 266 C ALA A 19 -8.629 -6.573 6.027 1.00 0.00 C ATOM 267 O ALA A 19 -8.749 -7.360 6.943 1.00 0.00 O ATOM 268 CB ALA A 19 -7.671 -4.977 7.705 1.00 0.00 C ATOM 0 H ALA A 19 -9.850 -3.959 6.958 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.412 -4.858 5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.812 -5.633 7.845 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.370 -3.944 7.877 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.455 -5.249 8.412 1.00 0.00 H new ATOM 274 N SER A 20 -8.864 -6.933 4.790 1.00 0.00 N ATOM 275 CA SER A 20 -9.284 -8.331 4.480 1.00 0.00 C ATOM 276 C SER A 20 -8.995 -8.638 3.011 1.00 0.00 C ATOM 277 O SER A 20 -8.328 -7.887 2.328 1.00 0.00 O ATOM 278 CB SER A 20 -10.782 -8.500 4.749 1.00 0.00 C ATOM 279 OG SER A 20 -11.131 -7.807 5.940 1.00 0.00 O ATOM 0 H SER A 20 -8.783 -6.317 3.981 1.00 0.00 H new ATOM 0 HA SER A 20 -8.726 -9.019 5.115 1.00 0.00 H new ATOM 0 HB2 SER A 20 -11.359 -8.114 3.909 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.028 -9.557 4.846 1.00 0.00 H new ATOM 0 HG SER A 20 -10.411 -7.904 6.598 1.00 0.00 H new ATOM 285 N THR A 21 -9.492 -9.740 2.519 1.00 0.00 N ATOM 286 CA THR A 21 -9.248 -10.101 1.100 1.00 0.00 C ATOM 287 C THR A 21 -10.215 -9.332 0.196 1.00 0.00 C ATOM 288 O THR A 21 -11.369 -9.683 0.064 1.00 0.00 O ATOM 289 CB THR A 21 -9.461 -11.603 0.924 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.775 -11.949 1.342 1.00 0.00 O ATOM 291 CG2 THR A 21 -8.437 -12.356 1.771 1.00 0.00 C ATOM 0 H THR A 21 -10.058 -10.406 3.044 1.00 0.00 H new ATOM 0 HA THR A 21 -8.225 -9.841 0.827 1.00 0.00 H new ATOM 0 HB THR A 21 -9.336 -11.872 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.409 -11.276 1.018 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.583 -13.429 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.431 -12.088 1.448 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.565 -12.088 2.820 1.00 0.00 H new ATOM 299 N SER A 22 -9.739 -8.289 -0.426 1.00 0.00 N ATOM 300 CA SER A 22 -10.601 -7.480 -1.342 1.00 0.00 C ATOM 301 C SER A 22 -11.837 -6.982 -0.588 1.00 0.00 C ATOM 302 O SER A 22 -12.956 -7.160 -1.025 1.00 0.00 O ATOM 303 CB SER A 22 -11.021 -8.331 -2.549 1.00 0.00 C ATOM 304 OG SER A 22 -12.143 -7.730 -3.184 1.00 0.00 O ATOM 0 H SER A 22 -8.779 -7.957 -0.339 1.00 0.00 H new ATOM 0 HA SER A 22 -10.037 -6.618 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.193 -8.416 -3.253 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.270 -9.342 -2.226 1.00 0.00 H new ATOM 0 HG SER A 22 -12.902 -7.719 -2.565 1.00 0.00 H new ATOM 310 N SER A 23 -11.641 -6.351 0.538 1.00 0.00 N ATOM 311 CA SER A 23 -12.797 -5.831 1.318 1.00 0.00 C ATOM 312 C SER A 23 -13.538 -4.787 0.487 1.00 0.00 C ATOM 313 O SER A 23 -14.750 -4.770 0.434 1.00 0.00 O ATOM 314 CB SER A 23 -12.284 -5.185 2.603 1.00 0.00 C ATOM 315 OG SER A 23 -11.388 -4.133 2.270 1.00 0.00 O ATOM 0 H SER A 23 -10.726 -6.173 0.952 1.00 0.00 H new ATOM 0 HA SER A 23 -13.474 -6.649 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.118 -4.797 3.188 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.779 -5.927 3.221 1.00 0.00 H new ATOM 0 HG SER A 23 -10.478 -4.489 2.197 1.00 0.00 H new ATOM 321 N LYS A 24 -12.820 -3.920 -0.170 1.00 0.00 N ATOM 322 CA LYS A 24 -13.486 -2.883 -1.006 1.00 0.00 C ATOM 323 C LYS A 24 -12.437 -2.154 -1.843 1.00 0.00 C ATOM 324 O LYS A 24 -11.566 -1.490 -1.318 1.00 0.00 O ATOM 325 CB LYS A 24 -14.220 -1.885 -0.104 1.00 0.00 C ATOM 326 CG LYS A 24 -15.213 -1.069 -0.941 1.00 0.00 C ATOM 327 CD LYS A 24 -16.092 -0.213 -0.020 1.00 0.00 C ATOM 328 CE LYS A 24 -15.249 0.866 0.665 1.00 0.00 C ATOM 329 NZ LYS A 24 -16.150 1.920 1.210 1.00 0.00 N ATOM 0 H LYS A 24 -11.801 -3.885 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.208 -3.359 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.747 -2.416 0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.503 -1.220 0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.674 -0.430 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.836 -1.737 -1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.891 0.252 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.567 -0.844 0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.657 0.427 1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.548 1.302 -0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.582 2.655 1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.696 2.345 0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.802 1.496 1.901 1.00 0.00 H new ATOM 343 N VAL A 25 -12.514 -2.276 -3.142 1.00 0.00 N ATOM 344 CA VAL A 25 -11.521 -1.595 -4.024 1.00 0.00 C ATOM 345 C VAL A 25 -12.031 -0.203 -4.397 1.00 0.00 C ATOM 346 O VAL A 25 -13.151 -0.041 -4.840 1.00 0.00 O ATOM 347 CB VAL A 25 -11.329 -2.419 -5.297 1.00 0.00 C ATOM 348 CG1 VAL A 25 -10.442 -1.651 -6.284 1.00 0.00 C ATOM 349 CG2 VAL A 25 -10.665 -3.749 -4.941 1.00 0.00 C ATOM 0 H VAL A 25 -13.224 -2.820 -3.632 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.572 -1.503 -3.496 1.00 0.00 H new ATOM 0 HB VAL A 25 -12.299 -2.605 -5.758 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.308 -2.243 -7.190 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.916 -0.703 -6.537 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.470 -1.461 -5.828 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.526 -4.340 -5.846 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.696 -3.560 -4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.299 -4.297 -4.244 1.00 0.00 H new ATOM 359 N ILE A 26 -11.203 0.799 -4.232 1.00 0.00 N ATOM 360 CA ILE A 26 -11.602 2.197 -4.584 1.00 0.00 C ATOM 361 C ILE A 26 -10.690 2.708 -5.701 1.00 0.00 C ATOM 362 O ILE A 26 -10.944 3.733 -6.300 1.00 0.00 O ATOM 363 CB ILE A 26 -11.464 3.085 -3.342 1.00 0.00 C ATOM 364 CG1 ILE A 26 -10.025 3.034 -2.816 1.00 0.00 C ATOM 365 CG2 ILE A 26 -12.416 2.580 -2.255 1.00 0.00 C ATOM 366 CD1 ILE A 26 -9.863 4.031 -1.668 1.00 0.00 C ATOM 0 H ILE A 26 -10.256 0.706 -3.864 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.637 2.220 -4.926 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.711 4.113 -3.607 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.788 2.027 -2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.325 3.270 -3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.322 3.208 -1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.442 2.621 -2.622 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.163 1.551 -1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.839 3.993 -1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.082 5.037 -2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.552 3.774 -0.863 1.00 0.00 H new ATOM 378 N GLY A 27 -9.627 2.003 -5.987 1.00 0.00 N ATOM 379 CA GLY A 27 -8.706 2.459 -7.067 1.00 0.00 C ATOM 380 C GLY A 27 -7.493 1.527 -7.156 1.00 0.00 C ATOM 381 O GLY A 27 -7.511 0.420 -6.659 1.00 0.00 O ATOM 0 H GLY A 27 -9.358 1.136 -5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.232 2.475 -8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.377 3.479 -6.868 1.00 0.00 H new ATOM 385 N SER A 28 -6.438 1.970 -7.794 1.00 0.00 N ATOM 386 CA SER A 28 -5.222 1.113 -7.922 1.00 0.00 C ATOM 387 C SER A 28 -3.988 1.990 -8.128 1.00 0.00 C ATOM 388 O SER A 28 -4.094 3.174 -8.374 1.00 0.00 O ATOM 389 CB SER A 28 -5.377 0.178 -9.122 1.00 0.00 C ATOM 390 OG SER A 28 -4.177 -0.566 -9.290 1.00 0.00 O ATOM 0 H SER A 28 -6.368 2.889 -8.231 1.00 0.00 H new ATOM 0 HA SER A 28 -5.104 0.527 -7.011 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.219 -0.497 -8.967 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.592 0.754 -10.022 1.00 0.00 H new ATOM 0 HG SER A 28 -4.072 -1.190 -8.542 1.00 0.00 H new ATOM 396 N LEU A 29 -2.813 1.410 -8.027 1.00 0.00 N ATOM 397 CA LEU A 29 -1.549 2.191 -8.213 1.00 0.00 C ATOM 398 C LEU A 29 -0.666 1.503 -9.254 1.00 0.00 C ATOM 399 O LEU A 29 -0.735 0.306 -9.451 1.00 0.00 O ATOM 400 CB LEU A 29 -0.799 2.264 -6.884 1.00 0.00 C ATOM 401 CG LEU A 29 -1.651 2.991 -5.838 1.00 0.00 C ATOM 402 CD1 LEU A 29 -0.920 2.963 -4.493 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.893 4.452 -6.267 1.00 0.00 C ATOM 0 H LEU A 29 -2.677 0.420 -7.822 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.793 3.197 -8.554 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.561 1.259 -6.536 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.148 2.786 -7.020 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.615 2.491 -5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.519 3.478 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.764 1.929 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.044 3.462 -4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.500 4.956 -5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.937 4.965 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.414 4.469 -7.224 1.00 0.00 H new ATOM 415 N SER A 30 0.158 2.262 -9.928 1.00 0.00 N ATOM 416 CA SER A 30 1.046 1.674 -10.969 1.00 0.00 C ATOM 417 C SER A 30 2.151 0.839 -10.317 1.00 0.00 C ATOM 418 O SER A 30 2.535 1.069 -9.189 1.00 0.00 O ATOM 419 CB SER A 30 1.672 2.798 -11.785 1.00 0.00 C ATOM 420 OG SER A 30 0.651 3.701 -12.195 1.00 0.00 O ATOM 0 H SER A 30 0.253 3.269 -9.800 1.00 0.00 H new ATOM 0 HA SER A 30 0.455 1.027 -11.618 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.421 3.322 -11.191 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.185 2.390 -12.656 1.00 0.00 H new ATOM 0 HG SER A 30 1.048 4.428 -12.719 1.00 0.00 H new ATOM 426 N GLY A 31 2.651 -0.140 -11.024 1.00 0.00 N ATOM 427 CA GLY A 31 3.719 -1.020 -10.466 1.00 0.00 C ATOM 428 C GLY A 31 4.985 -0.221 -10.138 1.00 0.00 C ATOM 429 O GLY A 31 5.197 0.866 -10.634 1.00 0.00 O ATOM 0 H GLY A 31 2.361 -0.370 -11.975 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.353 -1.512 -9.565 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.958 -1.805 -11.183 1.00 0.00 H new ATOM 433 N ASN A 32 5.825 -0.776 -9.299 1.00 0.00 N ATOM 434 CA ASN A 32 7.096 -0.095 -8.908 1.00 0.00 C ATOM 435 C ASN A 32 6.783 1.222 -8.200 1.00 0.00 C ATOM 436 O ASN A 32 7.671 1.981 -7.870 1.00 0.00 O ATOM 437 CB ASN A 32 7.945 0.179 -10.156 1.00 0.00 C ATOM 438 CG ASN A 32 9.382 0.494 -9.734 1.00 0.00 C ATOM 439 OD1 ASN A 32 9.878 -0.060 -8.772 1.00 0.00 O ATOM 440 ND2 ASN A 32 10.077 1.364 -10.414 1.00 0.00 N ATOM 0 H ASN A 32 5.680 -1.686 -8.863 1.00 0.00 H new ATOM 0 HA ASN A 32 7.652 -0.743 -8.230 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.930 -0.688 -10.817 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.527 1.015 -10.717 1.00 0.00 H new ATOM 0 HD21 ASN A 32 11.035 1.579 -10.138 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.662 1.829 -11.221 1.00 0.00 H new ATOM 447 N THR A 33 5.531 1.503 -7.957 1.00 0.00 N ATOM 448 CA THR A 33 5.171 2.776 -7.268 1.00 0.00 C ATOM 449 C THR A 33 5.319 2.610 -5.751 1.00 0.00 C ATOM 450 O THR A 33 4.827 1.665 -5.169 1.00 0.00 O ATOM 451 CB THR A 33 3.727 3.143 -7.609 1.00 0.00 C ATOM 452 OG1 THR A 33 3.589 3.231 -9.021 1.00 0.00 O ATOM 453 CG2 THR A 33 3.379 4.490 -6.977 1.00 0.00 C ATOM 0 H THR A 33 4.742 0.906 -8.206 1.00 0.00 H new ATOM 0 HA THR A 33 5.839 3.570 -7.603 1.00 0.00 H new ATOM 0 HB THR A 33 3.053 2.379 -7.221 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.691 2.340 -9.416 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.349 4.751 -7.221 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.490 4.424 -5.895 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.049 5.258 -7.364 1.00 0.00 H new ATOM 461 N LYS A 34 5.992 3.529 -5.108 1.00 0.00 N ATOM 462 CA LYS A 34 6.176 3.438 -3.628 1.00 0.00 C ATOM 463 C LYS A 34 4.984 4.089 -2.922 1.00 0.00 C ATOM 464 O LYS A 34 4.407 5.036 -3.417 1.00 0.00 O ATOM 465 CB LYS A 34 7.465 4.164 -3.235 1.00 0.00 C ATOM 466 CG LYS A 34 7.389 5.632 -3.664 1.00 0.00 C ATOM 467 CD LYS A 34 8.729 6.312 -3.374 1.00 0.00 C ATOM 468 CE LYS A 34 8.696 7.765 -3.856 1.00 0.00 C ATOM 469 NZ LYS A 34 7.654 8.521 -3.104 1.00 0.00 N ATOM 0 H LYS A 34 6.424 4.342 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 34 6.241 2.391 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.615 4.099 -2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.322 3.682 -3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.155 5.701 -4.726 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.587 6.139 -3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.938 6.280 -2.305 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.535 5.773 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.672 8.229 -3.710 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.483 7.799 -4.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.819 9.542 -3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.714 8.280 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.701 8.269 -2.096 1.00 0.00 H new ATOM 483 N VAL A 35 4.610 3.586 -1.766 1.00 0.00 N ATOM 484 CA VAL A 35 3.450 4.167 -1.012 1.00 0.00 C ATOM 485 C VAL A 35 3.907 4.580 0.385 1.00 0.00 C ATOM 486 O VAL A 35 4.589 3.845 1.074 1.00 0.00 O ATOM 487 CB VAL A 35 2.334 3.125 -0.909 1.00 0.00 C ATOM 488 CG1 VAL A 35 1.742 2.892 -2.298 1.00 0.00 C ATOM 489 CG2 VAL A 35 2.897 1.806 -0.369 1.00 0.00 C ATOM 0 H VAL A 35 5.062 2.793 -1.310 1.00 0.00 H new ATOM 0 HA VAL A 35 3.073 5.043 -1.539 1.00 0.00 H new ATOM 0 HB VAL A 35 1.562 3.487 -0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.946 2.151 -2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.337 3.828 -2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.521 2.531 -2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.096 1.070 -0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.670 1.437 -1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.326 1.971 0.620 1.00 0.00 H new ATOM 499 N THR A 36 3.545 5.765 0.795 1.00 0.00 N ATOM 500 CA THR A 36 3.956 6.258 2.136 1.00 0.00 C ATOM 501 C THR A 36 3.222 5.482 3.227 1.00 0.00 C ATOM 502 O THR A 36 2.014 5.335 3.191 1.00 0.00 O ATOM 503 CB THR A 36 3.612 7.741 2.247 1.00 0.00 C ATOM 504 OG1 THR A 36 4.190 8.436 1.152 1.00 0.00 O ATOM 505 CG2 THR A 36 4.160 8.302 3.561 1.00 0.00 C ATOM 0 H THR A 36 2.978 6.416 0.252 1.00 0.00 H new ATOM 0 HA THR A 36 5.029 6.114 2.261 1.00 0.00 H new ATOM 0 HB THR A 36 2.529 7.867 2.231 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.971 9.389 1.217 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.912 9.361 3.636 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.716 7.765 4.399 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.243 8.180 3.585 1.00 0.00 H new ATOM 513 N ILE A 37 3.950 4.996 4.200 1.00 0.00 N ATOM 514 CA ILE A 37 3.331 4.223 5.319 1.00 0.00 C ATOM 515 C ILE A 37 3.379 5.050 6.601 1.00 0.00 C ATOM 516 O ILE A 37 4.417 5.556 6.985 1.00 0.00 O ATOM 517 CB ILE A 37 4.120 2.929 5.521 1.00 0.00 C ATOM 518 CG1 ILE A 37 3.938 2.036 4.292 1.00 0.00 C ATOM 519 CG2 ILE A 37 3.615 2.202 6.770 1.00 0.00 C ATOM 520 CD1 ILE A 37 4.955 0.895 4.327 1.00 0.00 C ATOM 0 H ILE A 37 4.962 5.104 4.267 1.00 0.00 H new ATOM 0 HA ILE A 37 2.293 3.993 5.078 1.00 0.00 H new ATOM 0 HB ILE A 37 5.177 3.161 5.652 1.00 0.00 H new ATOM 0 HG12 ILE A 37 2.926 1.633 4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.067 2.623 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.181 1.281 6.909 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.746 2.843 7.642 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.558 1.964 6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.822 0.262 3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.964 1.307 4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.805 0.302 5.229 1.00 0.00 H new ATOM 532 N VAL A 38 2.258 5.182 7.266 1.00 0.00 N ATOM 533 CA VAL A 38 2.201 5.965 8.539 1.00 0.00 C ATOM 534 C VAL A 38 1.725 5.046 9.664 1.00 0.00 C ATOM 535 O VAL A 38 1.507 5.480 10.776 1.00 0.00 O ATOM 536 CB VAL A 38 1.228 7.134 8.371 1.00 0.00 C ATOM 537 CG1 VAL A 38 1.787 8.112 7.335 1.00 0.00 C ATOM 538 CG2 VAL A 38 -0.128 6.611 7.891 1.00 0.00 C ATOM 0 H VAL A 38 1.369 4.775 6.977 1.00 0.00 H new ATOM 0 HA VAL A 38 3.188 6.357 8.783 1.00 0.00 H new ATOM 0 HB VAL A 38 1.103 7.641 9.328 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.096 8.946 7.213 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.753 8.487 7.673 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.910 7.600 6.381 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.819 7.446 7.772 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.004 6.104 6.934 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.528 5.911 8.624 1.00 0.00 H new ATOM 548 N GLY A 39 1.559 3.780 9.388 1.00 0.00 N ATOM 549 CA GLY A 39 1.096 2.851 10.455 1.00 0.00 C ATOM 550 C GLY A 39 1.146 1.402 9.962 1.00 0.00 C ATOM 551 O GLY A 39 1.480 1.131 8.826 1.00 0.00 O ATOM 0 H GLY A 39 1.723 3.353 8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.723 2.962 11.340 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.078 3.106 10.751 1.00 0.00 H new ATOM 555 N GLU A 40 0.813 0.470 10.823 1.00 0.00 N ATOM 556 CA GLU A 40 0.828 -0.978 10.446 1.00 0.00 C ATOM 557 C GLU A 40 -0.530 -1.597 10.771 1.00 0.00 C ATOM 558 O GLU A 40 -1.235 -1.134 11.643 1.00 0.00 O ATOM 559 CB GLU A 40 1.918 -1.692 11.248 1.00 0.00 C ATOM 560 CG GLU A 40 3.289 -1.217 10.766 1.00 0.00 C ATOM 561 CD GLU A 40 4.383 -1.848 11.629 1.00 0.00 C ATOM 562 OE1 GLU A 40 4.040 -2.582 12.544 1.00 0.00 O ATOM 563 OE2 GLU A 40 5.543 -1.585 11.365 1.00 0.00 O ATOM 0 H GLU A 40 0.527 0.655 11.785 1.00 0.00 H new ATOM 0 HA GLU A 40 1.029 -1.081 9.380 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.800 -1.482 12.311 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.829 -2.771 11.124 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.433 -1.491 9.721 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.349 -0.130 10.822 1.00 0.00 H new ATOM 570 N GLU A 41 -0.907 -2.640 10.079 1.00 0.00 N ATOM 571 CA GLU A 41 -2.224 -3.280 10.359 1.00 0.00 C ATOM 572 C GLU A 41 -2.161 -4.773 10.019 1.00 0.00 C ATOM 573 O GLU A 41 -2.394 -5.176 8.897 1.00 0.00 O ATOM 574 CB GLU A 41 -3.309 -2.595 9.514 1.00 0.00 C ATOM 575 CG GLU A 41 -4.696 -2.899 10.095 1.00 0.00 C ATOM 576 CD GLU A 41 -5.007 -4.385 9.924 1.00 0.00 C ATOM 577 OE1 GLU A 41 -4.735 -4.907 8.855 1.00 0.00 O ATOM 578 OE2 GLU A 41 -5.509 -4.978 10.863 1.00 0.00 O ATOM 0 H GLU A 41 -0.361 -3.074 9.335 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.465 -3.171 11.416 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.141 -1.518 9.496 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.253 -2.944 8.483 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.727 -2.630 11.151 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.453 -2.298 9.591 1.00 0.00 H new ATOM 585 N GLY A 42 -1.860 -5.593 10.992 1.00 0.00 N ATOM 586 CA GLY A 42 -1.801 -7.066 10.759 1.00 0.00 C ATOM 587 C GLY A 42 -0.904 -7.396 9.564 1.00 0.00 C ATOM 588 O GLY A 42 0.197 -6.896 9.437 1.00 0.00 O ATOM 0 H GLY A 42 -1.651 -5.302 11.947 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.422 -7.564 11.651 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.805 -7.450 10.582 1.00 0.00 H new ATOM 592 N ALA A 43 -1.375 -8.247 8.691 1.00 0.00 N ATOM 593 CA ALA A 43 -0.573 -8.634 7.500 1.00 0.00 C ATOM 594 C ALA A 43 -0.810 -7.612 6.389 1.00 0.00 C ATOM 595 O ALA A 43 -0.663 -7.906 5.219 1.00 0.00 O ATOM 596 CB ALA A 43 -1.011 -10.024 7.032 1.00 0.00 C ATOM 0 H ALA A 43 -2.290 -8.693 8.756 1.00 0.00 H new ATOM 0 HA ALA A 43 0.488 -8.657 7.751 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.427 -10.315 6.159 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.849 -10.745 7.833 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -2.069 -10.003 6.771 1.00 0.00 H new ATOM 602 N PHE A 44 -1.176 -6.410 6.756 1.00 0.00 N ATOM 603 CA PHE A 44 -1.424 -5.342 5.740 1.00 0.00 C ATOM 604 C PHE A 44 -0.823 -4.031 6.243 1.00 0.00 C ATOM 605 O PHE A 44 -0.990 -3.662 7.387 1.00 0.00 O ATOM 606 CB PHE A 44 -2.931 -5.167 5.538 1.00 0.00 C ATOM 607 CG PHE A 44 -3.533 -6.459 5.039 1.00 0.00 C ATOM 608 CD1 PHE A 44 -3.973 -7.423 5.952 1.00 0.00 C ATOM 609 CD2 PHE A 44 -3.657 -6.690 3.663 1.00 0.00 C ATOM 610 CE1 PHE A 44 -4.534 -8.620 5.491 1.00 0.00 C ATOM 611 CE2 PHE A 44 -4.218 -7.887 3.202 1.00 0.00 C ATOM 612 CZ PHE A 44 -4.658 -8.851 4.116 1.00 0.00 C ATOM 0 H PHE A 44 -1.315 -6.120 7.724 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.964 -5.621 4.792 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.402 -4.874 6.477 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.121 -4.366 4.823 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.880 -7.244 7.013 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.320 -5.945 2.958 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.871 -9.365 6.196 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.311 -8.066 2.141 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.093 -9.773 3.760 1.00 0.00 H new ATOM 622 N TYR A 45 -0.125 -3.322 5.400 1.00 0.00 N ATOM 623 CA TYR A 45 0.489 -2.033 5.833 1.00 0.00 C ATOM 624 C TYR A 45 -0.496 -0.890 5.608 1.00 0.00 C ATOM 625 O TYR A 45 -1.254 -0.882 4.658 1.00 0.00 O ATOM 626 CB TYR A 45 1.769 -1.779 5.033 1.00 0.00 C ATOM 627 CG TYR A 45 2.879 -2.645 5.579 1.00 0.00 C ATOM 628 CD1 TYR A 45 3.392 -2.382 6.854 1.00 0.00 C ATOM 629 CD2 TYR A 45 3.398 -3.702 4.821 1.00 0.00 C ATOM 630 CE1 TYR A 45 4.420 -3.174 7.374 1.00 0.00 C ATOM 631 CE2 TYR A 45 4.427 -4.496 5.342 1.00 0.00 C ATOM 632 CZ TYR A 45 4.938 -4.230 6.618 1.00 0.00 C ATOM 633 OH TYR A 45 5.952 -5.013 7.133 1.00 0.00 O ATOM 0 H TYR A 45 0.048 -3.579 4.428 1.00 0.00 H new ATOM 0 HA TYR A 45 0.733 -2.090 6.894 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.603 -2.002 3.979 1.00 0.00 H new ATOM 0 HB3 TYR A 45 2.048 -0.727 5.096 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.993 -1.566 7.438 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.005 -3.905 3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.814 -2.970 8.359 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.826 -5.313 4.760 1.00 0.00 H new ATOM 0 HH TYR A 45 6.196 -5.703 6.481 1.00 0.00 H new ATOM 643 N LYS A 46 -0.487 0.081 6.480 1.00 0.00 N ATOM 644 CA LYS A 46 -1.413 1.236 6.331 1.00 0.00 C ATOM 645 C LYS A 46 -0.722 2.326 5.516 1.00 0.00 C ATOM 646 O LYS A 46 0.394 2.707 5.804 1.00 0.00 O ATOM 647 CB LYS A 46 -1.760 1.767 7.722 1.00 0.00 C ATOM 648 CG LYS A 46 -2.755 2.919 7.601 1.00 0.00 C ATOM 649 CD LYS A 46 -3.169 3.374 9.001 1.00 0.00 C ATOM 650 CE LYS A 46 -4.179 4.515 8.889 1.00 0.00 C ATOM 651 NZ LYS A 46 -4.606 4.935 10.253 1.00 0.00 N ATOM 0 H LYS A 46 0.126 0.123 7.294 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.325 0.929 5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.185 0.969 8.330 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.856 2.106 8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.305 3.748 7.054 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.631 2.601 7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.606 2.541 9.551 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.294 3.703 9.562 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.735 5.358 8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.044 4.194 8.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.294 5.712 10.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.046 4.130 10.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.777 5.257 10.792 1.00 0.00 H new ATOM 665 N ILE A 47 -1.376 2.825 4.495 1.00 0.00 N ATOM 666 CA ILE A 47 -0.765 3.893 3.641 1.00 0.00 C ATOM 667 C ILE A 47 -1.727 5.068 3.505 1.00 0.00 C ATOM 668 O ILE A 47 -2.927 4.922 3.617 1.00 0.00 O ATOM 669 CB ILE A 47 -0.450 3.313 2.261 1.00 0.00 C ATOM 670 CG1 ILE A 47 -1.720 2.709 1.645 1.00 0.00 C ATOM 671 CG2 ILE A 47 0.617 2.228 2.402 1.00 0.00 C ATOM 672 CD1 ILE A 47 -1.441 2.301 0.196 1.00 0.00 C ATOM 0 H ILE A 47 -2.313 2.536 4.214 1.00 0.00 H new ATOM 0 HA ILE A 47 0.155 4.248 4.106 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.083 4.107 1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.040 1.842 2.223 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.534 3.433 1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.845 1.812 1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.521 2.660 2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.248 1.437 3.055 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.343 1.872 -0.241 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.141 3.178 -0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.640 1.562 0.174 1.00 0.00 H new ATOM 684 N GLU A 48 -1.203 6.235 3.262 1.00 0.00 N ATOM 685 CA GLU A 48 -2.079 7.434 3.116 1.00 0.00 C ATOM 686 C GLU A 48 -2.528 7.552 1.656 1.00 0.00 C ATOM 687 O GLU A 48 -1.841 8.119 0.830 1.00 0.00 O ATOM 688 CB GLU A 48 -1.295 8.686 3.536 1.00 0.00 C ATOM 689 CG GLU A 48 0.161 8.557 3.084 1.00 0.00 C ATOM 690 CD GLU A 48 0.880 9.888 3.294 1.00 0.00 C ATOM 691 OE1 GLU A 48 0.605 10.536 4.289 1.00 0.00 O ATOM 692 OE2 GLU A 48 1.696 10.237 2.457 1.00 0.00 O ATOM 0 H GLU A 48 -0.204 6.413 3.158 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.959 7.337 3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.746 9.575 3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.341 8.810 4.618 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.660 7.769 3.649 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.203 8.271 2.033 1.00 0.00 H new ATOM 699 N TYR A 49 -3.675 7.010 1.329 1.00 0.00 N ATOM 700 CA TYR A 49 -4.170 7.077 -0.081 1.00 0.00 C ATOM 701 C TYR A 49 -5.072 8.301 -0.262 1.00 0.00 C ATOM 702 O TYR A 49 -5.691 8.776 0.669 1.00 0.00 O ATOM 703 CB TYR A 49 -4.955 5.804 -0.403 1.00 0.00 C ATOM 704 CG TYR A 49 -5.541 5.920 -1.789 1.00 0.00 C ATOM 705 CD1 TYR A 49 -4.728 5.720 -2.911 1.00 0.00 C ATOM 706 CD2 TYR A 49 -6.896 6.231 -1.951 1.00 0.00 C ATOM 707 CE1 TYR A 49 -5.271 5.833 -4.196 1.00 0.00 C ATOM 708 CE2 TYR A 49 -7.439 6.343 -3.235 1.00 0.00 C ATOM 709 CZ TYR A 49 -6.627 6.143 -4.357 1.00 0.00 C ATOM 710 OH TYR A 49 -7.162 6.256 -5.624 1.00 0.00 O ATOM 0 H TYR A 49 -4.291 6.523 1.979 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.320 7.162 -0.758 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -4.301 4.934 -0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -5.749 5.657 0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -3.683 5.479 -2.785 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -7.522 6.384 -1.085 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.645 5.681 -5.063 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -8.484 6.584 -3.361 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.115 6.474 -5.558 1.00 0.00 H new ATOM 720 N LYS A 50 -5.142 8.819 -1.459 1.00 0.00 N ATOM 721 CA LYS A 50 -5.988 10.020 -1.711 1.00 0.00 C ATOM 722 C LYS A 50 -7.432 9.761 -1.267 1.00 0.00 C ATOM 723 O LYS A 50 -8.097 8.873 -1.761 1.00 0.00 O ATOM 724 CB LYS A 50 -5.953 10.342 -3.212 1.00 0.00 C ATOM 725 CG LYS A 50 -6.325 11.810 -3.441 1.00 0.00 C ATOM 726 CD LYS A 50 -6.154 12.159 -4.921 1.00 0.00 C ATOM 727 CE LYS A 50 -6.589 13.607 -5.158 1.00 0.00 C ATOM 728 NZ LYS A 50 -5.528 14.530 -4.663 1.00 0.00 N ATOM 0 H LYS A 50 -4.648 8.460 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.600 10.863 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.959 10.144 -3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.647 9.694 -3.748 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.355 11.987 -3.132 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.694 12.455 -2.830 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.114 12.027 -5.219 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.749 11.484 -5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.767 13.776 -6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.529 13.805 -4.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.774 15.509 -4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.450 14.447 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.618 14.279 -5.100 1.00 0.00 H new ATOM 742 N GLY A 51 -7.916 10.549 -0.338 1.00 0.00 N ATOM 743 CA GLY A 51 -9.317 10.385 0.160 1.00 0.00 C ATOM 744 C GLY A 51 -9.296 9.723 1.538 1.00 0.00 C ATOM 745 O GLY A 51 -9.967 10.161 2.450 1.00 0.00 O ATOM 0 H GLY A 51 -7.394 11.307 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.809 11.356 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.893 9.778 -0.538 1.00 0.00 H new ATOM 749 N SER A 52 -8.532 8.677 1.704 1.00 0.00 N ATOM 750 CA SER A 52 -8.481 8.005 3.033 1.00 0.00 C ATOM 751 C SER A 52 -7.251 7.099 3.113 1.00 0.00 C ATOM 752 O SER A 52 -6.499 6.971 2.169 1.00 0.00 O ATOM 753 CB SER A 52 -9.743 7.169 3.232 1.00 0.00 C ATOM 754 OG SER A 52 -9.764 6.120 2.275 1.00 0.00 O ATOM 0 H SER A 52 -7.945 8.261 0.981 1.00 0.00 H new ATOM 0 HA SER A 52 -8.419 8.763 3.814 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.766 6.757 4.241 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.629 7.795 3.123 1.00 0.00 H new ATOM 0 HG SER A 52 -10.164 5.320 2.675 1.00 0.00 H new ATOM 760 N HIS A 53 -7.040 6.468 4.236 1.00 0.00 N ATOM 761 CA HIS A 53 -5.858 5.570 4.378 1.00 0.00 C ATOM 762 C HIS A 53 -6.171 4.211 3.745 1.00 0.00 C ATOM 763 O HIS A 53 -7.097 3.531 4.139 1.00 0.00 O ATOM 764 CB HIS A 53 -5.540 5.394 5.863 1.00 0.00 C ATOM 765 CG HIS A 53 -5.068 6.710 6.421 1.00 0.00 C ATOM 766 ND1 HIS A 53 -5.932 7.611 7.022 1.00 0.00 N ATOM 767 CD2 HIS A 53 -3.826 7.294 6.466 1.00 0.00 C ATOM 768 CE1 HIS A 53 -5.206 8.680 7.400 1.00 0.00 C ATOM 769 NE2 HIS A 53 -3.916 8.537 7.085 1.00 0.00 N ATOM 0 H HIS A 53 -7.635 6.535 5.062 1.00 0.00 H new ATOM 0 HA HIS A 53 -4.997 6.007 3.873 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.425 5.053 6.400 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.773 4.631 5.996 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.918 6.855 6.080 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -5.616 9.547 7.897 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.159 9.198 7.261 1.00 0.00 H new ATOM 777 N GLY A 54 -5.410 3.819 2.753 1.00 0.00 N ATOM 778 CA GLY A 54 -5.662 2.510 2.073 1.00 0.00 C ATOM 779 C GLY A 54 -4.880 1.391 2.766 1.00 0.00 C ATOM 780 O GLY A 54 -3.984 1.639 3.545 1.00 0.00 O ATOM 0 H GLY A 54 -4.622 4.351 2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.728 2.283 2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.367 2.574 1.026 1.00 0.00 H new ATOM 784 N TYR A 55 -5.221 0.157 2.475 1.00 0.00 N ATOM 785 CA TYR A 55 -4.515 -1.011 3.094 1.00 0.00 C ATOM 786 C TYR A 55 -3.954 -1.909 1.992 1.00 0.00 C ATOM 787 O TYR A 55 -4.604 -2.156 0.995 1.00 0.00 O ATOM 788 CB TYR A 55 -5.509 -1.805 3.941 1.00 0.00 C ATOM 789 CG TYR A 55 -5.947 -0.956 5.107 1.00 0.00 C ATOM 790 CD1 TYR A 55 -5.158 -0.896 6.261 1.00 0.00 C ATOM 791 CD2 TYR A 55 -7.139 -0.226 5.034 1.00 0.00 C ATOM 792 CE1 TYR A 55 -5.561 -0.106 7.343 1.00 0.00 C ATOM 793 CE2 TYR A 55 -7.542 0.564 6.116 1.00 0.00 C ATOM 794 CZ TYR A 55 -6.753 0.624 7.271 1.00 0.00 C ATOM 795 OH TYR A 55 -7.149 1.403 8.339 1.00 0.00 O ATOM 0 H TYR A 55 -5.968 -0.093 1.827 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.698 -0.656 3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.371 -2.092 3.339 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.048 -2.726 4.298 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.238 -1.459 6.316 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -7.747 -0.273 4.143 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.952 -0.059 8.234 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -8.462 1.128 6.060 1.00 0.00 H new ATOM 0 HH TYR A 55 -7.997 1.844 8.125 1.00 0.00 H new ATOM 805 N VAL A 56 -2.749 -2.398 2.164 1.00 0.00 N ATOM 806 CA VAL A 56 -2.128 -3.287 1.130 1.00 0.00 C ATOM 807 C VAL A 56 -1.425 -4.458 1.818 1.00 0.00 C ATOM 808 O VAL A 56 -0.814 -4.307 2.856 1.00 0.00 O ATOM 809 CB VAL A 56 -1.117 -2.488 0.306 1.00 0.00 C ATOM 810 CG1 VAL A 56 -1.861 -1.477 -0.567 1.00 0.00 C ATOM 811 CG2 VAL A 56 -0.155 -1.746 1.240 1.00 0.00 C ATOM 0 H VAL A 56 -2.165 -2.219 2.981 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.905 -3.672 0.469 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.548 -3.170 -0.326 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.143 -0.906 -1.155 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.540 -2.005 -1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.431 -0.798 0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.563 -1.179 0.647 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.719 -1.064 1.877 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.377 -2.466 1.862 1.00 0.00 H new ATOM 821 N ALA A 57 -1.523 -5.628 1.248 1.00 0.00 N ATOM 822 CA ALA A 57 -0.881 -6.828 1.860 1.00 0.00 C ATOM 823 C ALA A 57 0.648 -6.724 1.788 1.00 0.00 C ATOM 824 O ALA A 57 1.200 -6.121 0.891 1.00 0.00 O ATOM 825 CB ALA A 57 -1.352 -8.080 1.113 1.00 0.00 C ATOM 0 H ALA A 57 -2.024 -5.806 0.378 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.169 -6.889 2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.888 -8.963 1.553 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.436 -8.163 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.068 -8.006 0.063 1.00 0.00 H new ATOM 831 N LYS A 58 1.329 -7.328 2.728 1.00 0.00 N ATOM 832 CA LYS A 58 2.819 -7.290 2.732 1.00 0.00 C ATOM 833 C LYS A 58 3.344 -7.981 1.468 1.00 0.00 C ATOM 834 O LYS A 58 4.413 -7.674 0.979 1.00 0.00 O ATOM 835 CB LYS A 58 3.343 -8.038 3.962 1.00 0.00 C ATOM 836 CG LYS A 58 2.681 -7.480 5.224 1.00 0.00 C ATOM 837 CD LYS A 58 3.438 -7.965 6.465 1.00 0.00 C ATOM 838 CE LYS A 58 3.278 -9.480 6.617 1.00 0.00 C ATOM 839 NZ LYS A 58 3.729 -9.892 7.978 1.00 0.00 N ATOM 0 H LYS A 58 0.911 -7.850 3.498 1.00 0.00 H new ATOM 0 HA LYS A 58 3.158 -6.254 2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.132 -9.103 3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.426 -7.932 4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.677 -6.390 5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 58 1.641 -7.802 5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.494 -7.709 6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.058 -7.460 7.353 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.237 -9.764 6.466 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.863 -9.997 5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.621 -10.921 8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.728 -9.634 8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.152 -9.408 8.696 1.00 0.00 H new ATOM 853 N GLU A 59 2.606 -8.927 0.954 1.00 0.00 N ATOM 854 CA GLU A 59 3.056 -9.665 -0.261 1.00 0.00 C ATOM 855 C GLU A 59 3.270 -8.697 -1.424 1.00 0.00 C ATOM 856 O GLU A 59 4.143 -8.891 -2.245 1.00 0.00 O ATOM 857 CB GLU A 59 1.981 -10.680 -0.651 1.00 0.00 C ATOM 858 CG GLU A 59 1.823 -11.720 0.460 1.00 0.00 C ATOM 859 CD GLU A 59 3.107 -12.542 0.584 1.00 0.00 C ATOM 860 OE1 GLU A 59 3.878 -12.545 -0.362 1.00 0.00 O ATOM 861 OE2 GLU A 59 3.295 -13.157 1.620 1.00 0.00 O ATOM 0 H GLU A 59 1.704 -9.223 1.327 1.00 0.00 H new ATOM 0 HA GLU A 59 3.997 -10.170 -0.042 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.033 -10.171 -0.823 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.253 -11.171 -1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 59 1.604 -11.225 1.406 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.980 -12.375 0.241 1.00 0.00 H new ATOM 868 N TYR A 60 2.479 -7.663 -1.515 1.00 0.00 N ATOM 869 CA TYR A 60 2.642 -6.700 -2.642 1.00 0.00 C ATOM 870 C TYR A 60 3.623 -5.601 -2.235 1.00 0.00 C ATOM 871 O TYR A 60 3.936 -4.725 -3.017 1.00 0.00 O ATOM 872 CB TYR A 60 1.286 -6.070 -2.961 1.00 0.00 C ATOM 873 CG TYR A 60 0.291 -7.165 -3.273 1.00 0.00 C ATOM 874 CD1 TYR A 60 0.479 -7.977 -4.397 1.00 0.00 C ATOM 875 CD2 TYR A 60 -0.813 -7.375 -2.436 1.00 0.00 C ATOM 876 CE1 TYR A 60 -0.434 -8.997 -4.686 1.00 0.00 C ATOM 877 CE2 TYR A 60 -1.726 -8.397 -2.725 1.00 0.00 C ATOM 878 CZ TYR A 60 -1.537 -9.207 -3.850 1.00 0.00 C ATOM 879 OH TYR A 60 -2.435 -10.216 -4.134 1.00 0.00 O ATOM 0 H TYR A 60 1.729 -7.443 -0.860 1.00 0.00 H new ATOM 0 HA TYR A 60 3.024 -7.223 -3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.939 -5.477 -2.115 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.377 -5.392 -3.810 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.330 -7.816 -5.042 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.960 -6.749 -1.568 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.288 -9.622 -5.554 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.576 -8.560 -2.079 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.141 -10.227 -3.454 1.00 0.00 H new ATOM 889 N ILE A 61 4.111 -5.643 -1.018 1.00 0.00 N ATOM 890 CA ILE A 61 5.078 -4.602 -0.540 1.00 0.00 C ATOM 891 C ILE A 61 6.448 -5.233 -0.315 1.00 0.00 C ATOM 892 O ILE A 61 6.575 -6.251 0.334 1.00 0.00 O ATOM 893 CB ILE A 61 4.573 -4.004 0.777 1.00 0.00 C ATOM 894 CG1 ILE A 61 3.169 -3.406 0.574 1.00 0.00 C ATOM 895 CG2 ILE A 61 5.540 -2.917 1.249 1.00 0.00 C ATOM 896 CD1 ILE A 61 3.166 -2.392 -0.581 1.00 0.00 C ATOM 0 H ILE A 61 3.879 -6.359 -0.330 1.00 0.00 H new ATOM 0 HA ILE A 61 5.161 -3.818 -1.292 1.00 0.00 H new ATOM 0 HB ILE A 61 4.518 -4.788 1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.456 -4.204 0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.841 -2.918 1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.180 -2.492 2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 61 6.528 -3.351 1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 61 5.602 -2.133 0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 61 2.163 -1.984 -0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.862 -1.583 -0.357 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.471 -2.889 -1.502 1.00 0.00 H new ATOM 908 N LYS A 62 7.477 -4.629 -0.854 1.00 0.00 N ATOM 909 CA LYS A 62 8.857 -5.174 -0.687 1.00 0.00 C ATOM 910 C LYS A 62 9.827 -4.034 -0.376 1.00 0.00 C ATOM 911 O LYS A 62 9.718 -2.945 -0.907 1.00 0.00 O ATOM 912 CB LYS A 62 9.280 -5.880 -1.978 1.00 0.00 C ATOM 913 CG LYS A 62 10.700 -6.430 -1.819 1.00 0.00 C ATOM 914 CD LYS A 62 11.079 -7.239 -3.059 1.00 0.00 C ATOM 915 CE LYS A 62 12.487 -7.814 -2.882 1.00 0.00 C ATOM 916 NZ LYS A 62 13.465 -6.698 -2.732 1.00 0.00 N ATOM 0 H LYS A 62 7.418 -3.774 -1.407 1.00 0.00 H new ATOM 0 HA LYS A 62 8.872 -5.887 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.588 -6.691 -2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 62 9.240 -5.184 -2.816 1.00 0.00 H new ATOM 0 HG2 LYS A 62 11.405 -5.610 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.760 -7.058 -0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 62 10.362 -8.045 -3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 62 11.042 -6.605 -3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 62 12.520 -8.461 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 62 12.751 -8.430 -3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 14.419 -7.039 -2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 13.207 -5.922 -3.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 13.451 -6.354 -1.751 1.00 0.00 H new ATOM 930 N ASP A 63 10.776 -4.290 0.487 1.00 0.00 N ATOM 931 CA ASP A 63 11.779 -3.252 0.864 1.00 0.00 C ATOM 932 C ASP A 63 11.077 -2.068 1.533 1.00 0.00 C ATOM 933 O ASP A 63 10.868 -1.035 0.929 1.00 0.00 O ATOM 934 CB ASP A 63 12.542 -2.783 -0.383 1.00 0.00 C ATOM 935 CG ASP A 63 13.769 -1.975 0.047 1.00 0.00 C ATOM 936 OD1 ASP A 63 14.129 -2.055 1.209 1.00 0.00 O ATOM 937 OD2 ASP A 63 14.326 -1.289 -0.794 1.00 0.00 O ATOM 0 H ASP A 63 10.899 -5.189 0.953 1.00 0.00 H new ATOM 0 HA ASP A 63 12.491 -3.682 1.569 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.849 -3.642 -0.980 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.893 -2.173 -1.012 1.00 0.00 H new ATOM 942 N ILE A 64 10.720 -2.212 2.785 1.00 0.00 N ATOM 943 CA ILE A 64 10.037 -1.098 3.504 1.00 0.00 C ATOM 944 C ILE A 64 11.088 -0.101 4.000 1.00 0.00 C ATOM 945 O ILE A 64 11.432 -0.083 5.163 1.00 0.00 O ATOM 946 CB ILE A 64 9.267 -1.670 4.701 1.00 0.00 C ATOM 947 CG1 ILE A 64 8.233 -2.682 4.197 1.00 0.00 C ATOM 948 CG2 ILE A 64 8.548 -0.537 5.441 1.00 0.00 C ATOM 949 CD1 ILE A 64 7.661 -3.465 5.382 1.00 0.00 C ATOM 0 H ILE A 64 10.873 -3.055 3.339 1.00 0.00 H new ATOM 0 HA ILE A 64 9.344 -0.592 2.832 1.00 0.00 H new ATOM 0 HB ILE A 64 9.964 -2.160 5.381 1.00 0.00 H new ATOM 0 HG12 ILE A 64 7.432 -2.166 3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 64 8.695 -3.366 3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 64 8.002 -0.946 6.291 1.00 0.00 H new ATOM 0 HG22 ILE A 64 9.280 0.188 5.796 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.850 -0.046 4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 64 6.926 -4.184 5.022 1.00 0.00 H new ATOM 0 HD12 ILE A 64 8.467 -3.994 5.892 1.00 0.00 H new ATOM 0 HD13 ILE A 64 7.183 -2.775 6.077 1.00 0.00 H new