USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 SER OG : rot 173:sc= 0.474 USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.433 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0809 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 10 HIS : no HD1:sc= -2.56! C(o=-2.6!,f=-5.5!) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= -0.543 (180deg=-0.688) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc=-0.00566 (180deg=-0.0971) USER MOD Single : A 29 GLN : amide:sc= -4.63! K(o=-4.6!,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= -0.0049 K(o=-0.0049,f=-2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 32:sc= 0.287 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 98:sc= 0.304 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.471 1.898 28.607 1.00 0.00 N ATOM 2 CA GLY A 1 -16.307 2.562 28.050 1.00 0.00 C ATOM 3 C GLY A 1 -15.438 1.623 27.237 1.00 0.00 C ATOM 4 O GLY A 1 -15.848 0.507 26.917 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.333 2.385 28.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.494 0.909 28.285 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.421 1.923 29.646 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.632 3.389 27.419 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.715 2.991 28.859 1.00 0.00 H new ATOM 8 N SER A 2 -14.234 2.076 26.899 1.00 0.00 N ATOM 9 CA SER A 2 -13.308 1.270 26.114 1.00 0.00 C ATOM 10 C SER A 2 -12.021 1.009 26.891 1.00 0.00 C ATOM 11 O SER A 2 -11.542 -0.122 26.960 1.00 0.00 O ATOM 12 CB SER A 2 -12.985 1.969 24.792 1.00 0.00 C ATOM 13 OG SER A 2 -12.140 1.168 23.984 1.00 0.00 O ATOM 0 H SER A 2 -13.878 2.996 27.157 1.00 0.00 H new ATOM 0 HA SER A 2 -13.786 0.313 25.904 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.909 2.184 24.256 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.502 2.926 24.991 1.00 0.00 H new ATOM 0 HG SER A 2 -11.950 1.637 23.145 1.00 0.00 H new ATOM 19 N SER A 3 -11.465 2.067 27.475 1.00 0.00 N ATOM 20 CA SER A 3 -10.231 1.954 28.244 1.00 0.00 C ATOM 21 C SER A 3 -9.111 1.368 27.391 1.00 0.00 C ATOM 22 O SER A 3 -8.348 0.518 27.850 1.00 0.00 O ATOM 23 CB SER A 3 -10.455 1.084 29.482 1.00 0.00 C ATOM 24 OG SER A 3 -11.225 1.769 30.456 1.00 0.00 O ATOM 0 H SER A 3 -11.849 3.011 27.430 1.00 0.00 H new ATOM 0 HA SER A 3 -9.936 2.954 28.561 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.962 0.163 29.196 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.493 0.799 29.909 1.00 0.00 H new ATOM 0 HG SER A 3 -11.355 1.190 31.236 1.00 0.00 H new ATOM 30 N GLY A 4 -9.019 1.828 26.148 1.00 0.00 N ATOM 31 CA GLY A 4 -7.989 1.338 25.250 1.00 0.00 C ATOM 32 C GLY A 4 -8.429 0.110 24.478 1.00 0.00 C ATOM 33 O GLY A 4 -9.536 -0.393 24.677 1.00 0.00 O ATOM 0 H GLY A 4 -9.639 2.531 25.746 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.718 2.127 24.548 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.093 1.101 25.824 1.00 0.00 H new ATOM 37 N SER A 5 -7.563 -0.374 23.595 1.00 0.00 N ATOM 38 CA SER A 5 -7.870 -1.547 22.786 1.00 0.00 C ATOM 39 C SER A 5 -6.595 -2.167 22.221 1.00 0.00 C ATOM 40 O SER A 5 -5.541 -1.533 22.197 1.00 0.00 O ATOM 41 CB SER A 5 -8.817 -1.173 21.644 1.00 0.00 C ATOM 42 OG SER A 5 -8.154 -0.389 20.667 1.00 0.00 O ATOM 0 H SER A 5 -6.642 0.028 23.421 1.00 0.00 H new ATOM 0 HA SER A 5 -8.358 -2.281 23.427 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.210 -2.079 21.182 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.669 -0.621 22.040 1.00 0.00 H new ATOM 0 HG SER A 5 -8.780 -0.165 19.947 1.00 0.00 H new ATOM 48 N SER A 6 -6.701 -3.412 21.767 1.00 0.00 N ATOM 49 CA SER A 6 -5.557 -4.121 21.206 1.00 0.00 C ATOM 50 C SER A 6 -4.758 -3.212 20.277 1.00 0.00 C ATOM 51 O SER A 6 -5.320 -2.368 19.582 1.00 0.00 O ATOM 52 CB SER A 6 -6.023 -5.363 20.446 1.00 0.00 C ATOM 53 OG SER A 6 -4.979 -6.315 20.335 1.00 0.00 O ATOM 0 H SER A 6 -7.567 -3.950 21.777 1.00 0.00 H new ATOM 0 HA SER A 6 -4.912 -4.429 22.029 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.874 -5.810 20.960 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.366 -5.077 19.452 1.00 0.00 H new ATOM 0 HG SER A 6 -5.303 -7.100 19.847 1.00 0.00 H new ATOM 59 N GLY A 7 -3.440 -3.394 20.272 1.00 0.00 N ATOM 60 CA GLY A 7 -2.584 -2.583 19.426 1.00 0.00 C ATOM 61 C GLY A 7 -2.010 -3.367 18.263 1.00 0.00 C ATOM 62 O GLY A 7 -0.895 -3.883 18.342 1.00 0.00 O ATOM 0 H GLY A 7 -2.951 -4.088 20.838 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.153 -1.736 19.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.769 -2.175 20.023 1.00 0.00 H new ATOM 66 N ASN A 8 -2.773 -3.458 17.178 1.00 0.00 N ATOM 67 CA ASN A 8 -2.334 -4.187 15.993 1.00 0.00 C ATOM 68 C ASN A 8 -1.873 -3.226 14.902 1.00 0.00 C ATOM 69 O ASN A 8 -2.330 -2.086 14.811 1.00 0.00 O ATOM 70 CB ASN A 8 -3.465 -5.071 15.465 1.00 0.00 C ATOM 71 CG ASN A 8 -3.450 -6.458 16.079 1.00 0.00 C ATOM 72 OD1 ASN A 8 -3.162 -6.621 17.264 1.00 0.00 O ATOM 73 ND2 ASN A 8 -3.761 -7.465 15.272 1.00 0.00 N ATOM 0 H ASN A 8 -3.698 -3.036 17.095 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.491 -4.817 16.277 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.423 -4.594 15.674 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.381 -5.155 14.382 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.768 -8.421 15.628 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.993 -7.283 14.296 1.00 0.00 H new ATOM 80 N PRO A 9 -0.946 -3.694 14.053 1.00 0.00 N ATOM 81 CA PRO A 9 -0.404 -2.892 12.952 1.00 0.00 C ATOM 82 C PRO A 9 -1.430 -2.650 11.851 1.00 0.00 C ATOM 83 O PRO A 9 -2.228 -3.531 11.528 1.00 0.00 O ATOM 84 CB PRO A 9 0.753 -3.748 12.427 1.00 0.00 C ATOM 85 CG PRO A 9 0.392 -5.144 12.803 1.00 0.00 C ATOM 86 CD PRO A 9 -0.356 -5.043 14.103 1.00 0.00 C ATOM 0 HA PRO A 9 -0.102 -1.898 13.282 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.864 -3.645 11.348 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.701 -3.450 12.875 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.224 -5.608 12.033 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.284 -5.761 12.913 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.122 -5.814 14.187 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.308 -5.160 14.959 1.00 0.00 H new ATOM 94 N HIS A 10 -1.404 -1.451 11.277 1.00 0.00 N ATOM 95 CA HIS A 10 -2.332 -1.094 10.211 1.00 0.00 C ATOM 96 C HIS A 10 -1.984 -1.828 8.919 1.00 0.00 C ATOM 97 O HIS A 10 -1.187 -1.344 8.114 1.00 0.00 O ATOM 98 CB HIS A 10 -2.314 0.417 9.974 1.00 0.00 C ATOM 99 CG HIS A 10 -0.942 0.968 9.733 1.00 0.00 C ATOM 100 ND1 HIS A 10 0.174 0.171 9.582 1.00 0.00 N ATOM 101 CD2 HIS A 10 -0.510 2.245 9.615 1.00 0.00 C ATOM 102 CE1 HIS A 10 1.233 0.935 9.383 1.00 0.00 C ATOM 103 NE2 HIS A 10 0.845 2.198 9.398 1.00 0.00 N ATOM 0 H HIS A 10 -0.750 -0.711 11.533 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.334 -1.393 10.520 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.946 0.650 9.117 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.751 0.917 10.838 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.118 3.135 9.680 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.244 0.587 9.233 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.453 3.007 9.269 1.00 0.00 H new ATOM 111 N LEU A 11 -2.585 -2.997 8.727 1.00 0.00 N ATOM 112 CA LEU A 11 -2.338 -3.797 7.534 1.00 0.00 C ATOM 113 C LEU A 11 -3.236 -3.352 6.383 1.00 0.00 C ATOM 114 O LEU A 11 -2.768 -3.133 5.266 1.00 0.00 O ATOM 115 CB LEU A 11 -2.571 -5.280 7.833 1.00 0.00 C ATOM 116 CG LEU A 11 -2.449 -6.231 6.641 1.00 0.00 C ATOM 117 CD1 LEU A 11 -0.998 -6.360 6.208 1.00 0.00 C ATOM 118 CD2 LEU A 11 -3.027 -7.595 6.989 1.00 0.00 C ATOM 0 H LEU A 11 -3.247 -3.412 9.383 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.299 -3.650 7.238 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.859 -5.593 8.596 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.567 -5.392 8.261 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.019 -5.817 5.809 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.931 -7.040 5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.616 -5.381 5.919 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.405 -6.752 7.035 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.933 -8.260 6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.483 -8.015 7.835 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.080 -7.488 7.251 1.00 0.00 H new ATOM 130 N LEU A 12 -4.527 -3.216 6.666 1.00 0.00 N ATOM 131 CA LEU A 12 -5.491 -2.795 5.656 1.00 0.00 C ATOM 132 C LEU A 12 -5.201 -1.373 5.186 1.00 0.00 C ATOM 133 O LEU A 12 -5.653 -0.402 5.795 1.00 0.00 O ATOM 134 CB LEU A 12 -6.913 -2.880 6.213 1.00 0.00 C ATOM 135 CG LEU A 12 -8.019 -3.151 5.191 1.00 0.00 C ATOM 136 CD1 LEU A 12 -9.313 -3.530 5.894 1.00 0.00 C ATOM 137 CD2 LEU A 12 -8.231 -1.936 4.300 1.00 0.00 C ATOM 0 H LEU A 12 -4.930 -3.391 7.586 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.401 -3.466 4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.940 -3.668 6.966 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.139 -1.944 6.723 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.711 -3.988 4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.088 -3.719 5.152 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.154 -4.429 6.490 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.626 -2.714 6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.021 -2.147 3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.517 -1.081 4.913 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.307 -1.709 3.769 1.00 0.00 H new ATOM 149 N VAL A 13 -4.445 -1.256 4.099 1.00 0.00 N ATOM 150 CA VAL A 13 -4.098 0.047 3.546 1.00 0.00 C ATOM 151 C VAL A 13 -3.610 -0.079 2.106 1.00 0.00 C ATOM 152 O VAL A 13 -2.911 -1.031 1.757 1.00 0.00 O ATOM 153 CB VAL A 13 -3.010 0.741 4.386 1.00 0.00 C ATOM 154 CG1 VAL A 13 -1.741 -0.099 4.416 1.00 0.00 C ATOM 155 CG2 VAL A 13 -2.725 2.133 3.843 1.00 0.00 C ATOM 0 H VAL A 13 -4.061 -2.048 3.584 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.005 0.652 3.568 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.374 0.842 5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.983 0.407 5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.959 -1.072 4.855 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.370 -0.234 3.400 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.954 2.609 4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.381 2.058 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.635 2.731 3.879 1.00 0.00 H new ATOM 165 N LYS A 14 -3.982 0.887 1.275 1.00 0.00 N ATOM 166 CA LYS A 14 -3.581 0.887 -0.127 1.00 0.00 C ATOM 167 C LYS A 14 -2.611 2.028 -0.416 1.00 0.00 C ATOM 168 O LYS A 14 -2.437 2.931 0.403 1.00 0.00 O ATOM 169 CB LYS A 14 -4.811 1.008 -1.030 1.00 0.00 C ATOM 170 CG LYS A 14 -5.758 -0.174 -0.931 1.00 0.00 C ATOM 171 CD LYS A 14 -6.649 -0.075 0.295 1.00 0.00 C ATOM 172 CE LYS A 14 -7.768 -1.105 0.256 1.00 0.00 C ATOM 173 NZ LYS A 14 -8.915 -0.649 -0.576 1.00 0.00 N ATOM 0 H LYS A 14 -4.561 1.681 1.548 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.076 -0.056 -0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.352 1.918 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.483 1.114 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.376 -0.222 -1.828 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.183 -1.099 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.050 -0.221 1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.076 0.926 0.356 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.383 -2.044 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.113 -1.305 1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.439 -1.476 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.548 -0.058 -0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.561 -0.095 -1.382 1.00 0.00 H new ATOM 187 N TYR A 15 -1.982 1.981 -1.585 1.00 0.00 N ATOM 188 CA TYR A 15 -1.028 3.010 -1.981 1.00 0.00 C ATOM 189 C TYR A 15 -1.233 3.411 -3.439 1.00 0.00 C ATOM 190 O TYR A 15 -1.900 2.709 -4.200 1.00 0.00 O ATOM 191 CB TYR A 15 0.404 2.516 -1.773 1.00 0.00 C ATOM 192 CG TYR A 15 0.849 1.499 -2.801 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.552 0.150 -2.648 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.564 1.889 -3.927 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.957 -0.780 -3.584 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.971 0.964 -4.870 1.00 0.00 C ATOM 197 CZ TYR A 15 1.666 -0.370 -4.693 1.00 0.00 C ATOM 198 OH TYR A 15 2.070 -1.294 -5.629 1.00 0.00 O ATOM 0 H TYR A 15 -2.116 1.242 -2.275 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.197 3.886 -1.355 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.082 3.369 -1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.487 2.076 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.005 -0.176 -1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.806 2.932 -4.068 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.719 -1.825 -3.448 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.525 1.284 -5.740 1.00 0.00 H new ATOM 0 HH TYR A 15 2.557 -0.840 -6.348 1.00 0.00 H new ATOM 208 N HIS A 16 -0.654 4.545 -3.822 1.00 0.00 N ATOM 209 CA HIS A 16 -0.771 5.040 -5.188 1.00 0.00 C ATOM 210 C HIS A 16 0.520 4.802 -5.965 1.00 0.00 C ATOM 211 O HIS A 16 1.564 5.371 -5.643 1.00 0.00 O ATOM 212 CB HIS A 16 -1.111 6.531 -5.185 1.00 0.00 C ATOM 213 CG HIS A 16 -2.514 6.826 -4.751 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.597 6.743 -5.601 1.00 0.00 N ATOM 215 CD2 HIS A 16 -3.008 7.199 -3.549 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.697 7.057 -4.941 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.367 7.338 -3.692 1.00 0.00 N ATOM 0 H HIS A 16 -0.099 5.138 -3.205 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.575 4.492 -5.679 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.418 7.052 -4.524 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.958 6.932 -6.187 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.440 7.358 -2.645 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.696 7.080 -5.352 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.016 7.613 -2.955 1.00 0.00 H new ATOM 225 N SER A 17 0.442 3.958 -6.989 1.00 0.00 N ATOM 226 CA SER A 17 1.606 3.641 -7.809 1.00 0.00 C ATOM 227 C SER A 17 1.787 4.674 -8.916 1.00 0.00 C ATOM 228 O SER A 17 2.077 4.329 -10.061 1.00 0.00 O ATOM 229 CB SER A 17 1.463 2.244 -8.416 1.00 0.00 C ATOM 230 OG SER A 17 2.679 1.818 -9.006 1.00 0.00 O ATOM 0 H SER A 17 -0.415 3.481 -7.271 1.00 0.00 H new ATOM 0 HA SER A 17 2.488 3.662 -7.169 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.163 1.537 -7.643 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.673 2.249 -9.167 1.00 0.00 H new ATOM 0 HG SER A 17 2.596 0.883 -9.288 1.00 0.00 H new ATOM 236 N GLY A 18 1.614 5.945 -8.566 1.00 0.00 N ATOM 237 CA GLY A 18 1.761 7.010 -9.541 1.00 0.00 C ATOM 238 C GLY A 18 2.194 8.318 -8.910 1.00 0.00 C ATOM 239 O GLY A 18 2.305 8.419 -7.688 1.00 0.00 O ATOM 0 H GLY A 18 1.375 6.256 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.493 6.713 -10.292 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.814 7.157 -10.060 1.00 0.00 H new ATOM 243 N PHE A 19 2.441 9.323 -9.744 1.00 0.00 N ATOM 244 CA PHE A 19 2.866 10.631 -9.260 1.00 0.00 C ATOM 245 C PHE A 19 1.664 11.531 -8.994 1.00 0.00 C ATOM 246 O PHE A 19 0.518 11.138 -9.220 1.00 0.00 O ATOM 247 CB PHE A 19 3.799 11.295 -10.276 1.00 0.00 C ATOM 248 CG PHE A 19 5.050 10.508 -10.546 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.914 10.180 -9.514 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.361 10.097 -11.832 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.065 9.458 -9.760 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.511 9.374 -12.084 1.00 0.00 C ATOM 253 CZ PHE A 19 7.364 9.052 -11.046 1.00 0.00 C ATOM 0 H PHE A 19 2.354 9.256 -10.758 1.00 0.00 H new ATOM 0 HA PHE A 19 3.403 10.486 -8.322 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.260 11.438 -11.213 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.074 12.285 -9.912 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.685 10.492 -8.506 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.697 10.345 -12.647 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.731 9.211 -8.947 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.743 9.061 -13.091 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.262 8.484 -11.240 1.00 0.00 H new ATOM 263 N PHE A 20 1.932 12.738 -8.509 1.00 0.00 N ATOM 264 CA PHE A 20 0.871 13.694 -8.209 1.00 0.00 C ATOM 265 C PHE A 20 1.264 15.099 -8.655 1.00 0.00 C ATOM 266 O PHE A 20 2.165 15.714 -8.086 1.00 0.00 O ATOM 267 CB PHE A 20 0.561 13.690 -6.710 1.00 0.00 C ATOM 268 CG PHE A 20 -0.515 14.662 -6.319 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.223 16.005 -6.142 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.818 14.231 -6.126 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.212 16.900 -5.781 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.811 15.123 -5.766 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.508 16.459 -5.593 1.00 0.00 C ATOM 0 H PHE A 20 2.874 13.078 -8.315 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.021 13.394 -8.758 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.259 12.686 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.471 13.926 -6.158 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.788 16.356 -6.288 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.060 13.187 -6.258 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.972 17.944 -5.646 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.823 14.775 -5.620 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.282 17.158 -5.311 1.00 0.00 H new ATOM 283 N VAL A 21 0.580 15.602 -9.678 1.00 0.00 N ATOM 284 CA VAL A 21 0.856 16.935 -10.201 1.00 0.00 C ATOM 285 C VAL A 21 -0.432 17.645 -10.602 1.00 0.00 C ATOM 286 O VAL A 21 -1.420 17.004 -10.963 1.00 0.00 O ATOM 287 CB VAL A 21 1.798 16.876 -11.419 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.000 15.992 -11.121 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.050 16.378 -12.646 1.00 0.00 C ATOM 0 H VAL A 21 -0.169 15.106 -10.161 1.00 0.00 H new ATOM 0 HA VAL A 21 1.342 17.495 -9.402 1.00 0.00 H new ATOM 0 HB VAL A 21 2.160 17.883 -11.627 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.654 15.962 -11.992 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.547 16.397 -10.270 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.661 14.983 -10.887 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.730 16.342 -13.497 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.658 15.379 -12.453 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.225 17.055 -12.869 1.00 0.00 H new ATOM 299 N ASP A 22 -0.415 18.971 -10.537 1.00 0.00 N ATOM 300 CA ASP A 22 -1.581 19.770 -10.895 1.00 0.00 C ATOM 301 C ASP A 22 -2.760 19.451 -9.981 1.00 0.00 C ATOM 302 O ASP A 22 -3.910 19.432 -10.417 1.00 0.00 O ATOM 303 CB ASP A 22 -1.968 19.519 -12.354 1.00 0.00 C ATOM 304 CG ASP A 22 -1.176 20.378 -13.319 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.043 20.540 -13.104 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.774 20.888 -14.290 1.00 0.00 O ATOM 0 H ASP A 22 0.394 19.516 -10.239 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.323 20.822 -10.771 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.809 18.468 -12.593 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.032 19.718 -12.484 1.00 0.00 H new ATOM 311 N GLY A 23 -2.464 19.199 -8.710 1.00 0.00 N ATOM 312 CA GLY A 23 -3.510 18.883 -7.754 1.00 0.00 C ATOM 313 C GLY A 23 -4.275 17.628 -8.126 1.00 0.00 C ATOM 314 O GLY A 23 -5.507 17.617 -8.116 1.00 0.00 O ATOM 0 H GLY A 23 -1.520 19.208 -8.325 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.068 18.756 -6.766 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.203 19.721 -7.688 1.00 0.00 H new ATOM 318 N LYS A 24 -3.545 16.568 -8.455 1.00 0.00 N ATOM 319 CA LYS A 24 -4.162 15.302 -8.832 1.00 0.00 C ATOM 320 C LYS A 24 -3.105 14.220 -9.032 1.00 0.00 C ATOM 321 O LYS A 24 -1.930 14.520 -9.249 1.00 0.00 O ATOM 322 CB LYS A 24 -4.982 15.472 -10.114 1.00 0.00 C ATOM 323 CG LYS A 24 -4.191 16.061 -11.268 1.00 0.00 C ATOM 324 CD LYS A 24 -4.795 15.681 -12.609 1.00 0.00 C ATOM 325 CE LYS A 24 -4.214 14.377 -13.134 1.00 0.00 C ATOM 326 NZ LYS A 24 -2.822 14.551 -13.633 1.00 0.00 N ATOM 0 H LYS A 24 -2.525 16.560 -8.468 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.824 14.994 -8.023 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.378 14.502 -10.414 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.838 16.114 -9.906 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.163 17.147 -11.175 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.160 15.711 -11.220 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.876 15.584 -12.508 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.613 16.478 -13.330 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.225 13.629 -12.341 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.843 13.997 -13.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.553 13.726 -14.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.767 15.410 -14.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.172 14.639 -12.826 1.00 0.00 H new ATOM 340 N PHE A 25 -3.530 12.963 -8.961 1.00 0.00 N ATOM 341 CA PHE A 25 -2.620 11.837 -9.134 1.00 0.00 C ATOM 342 C PHE A 25 -2.518 11.443 -10.605 1.00 0.00 C ATOM 343 O PHE A 25 -3.373 11.799 -11.416 1.00 0.00 O ATOM 344 CB PHE A 25 -3.090 10.640 -8.305 1.00 0.00 C ATOM 345 CG PHE A 25 -2.604 10.667 -6.885 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.270 10.434 -6.591 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.480 10.926 -5.843 1.00 0.00 C ATOM 348 CE1 PHE A 25 -0.819 10.459 -5.284 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.035 10.952 -4.534 1.00 0.00 C ATOM 350 CZ PHE A 25 -1.703 10.717 -4.256 1.00 0.00 C ATOM 0 H PHE A 25 -4.499 12.698 -8.785 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.633 12.143 -8.788 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.180 10.612 -8.307 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.747 9.721 -8.781 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.575 10.231 -7.392 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.523 11.110 -6.056 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.223 10.277 -5.068 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.728 11.156 -3.731 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.353 10.735 -3.234 1.00 0.00 H new ATOM 360 N LEU A 26 -1.465 10.706 -10.942 1.00 0.00 N ATOM 361 CA LEU A 26 -1.250 10.262 -12.314 1.00 0.00 C ATOM 362 C LEU A 26 -1.569 8.777 -12.464 1.00 0.00 C ATOM 363 O LEU A 26 -1.441 8.211 -13.549 1.00 0.00 O ATOM 364 CB LEU A 26 0.197 10.528 -12.736 1.00 0.00 C ATOM 365 CG LEU A 26 0.522 11.966 -13.147 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.374 12.906 -11.962 1.00 0.00 C ATOM 367 CD2 LEU A 26 1.926 12.050 -13.726 1.00 0.00 C ATOM 0 H LEU A 26 -0.747 10.404 -10.284 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.922 10.826 -12.961 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.852 10.250 -11.911 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.438 9.869 -13.570 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.186 12.273 -13.917 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.609 13.924 -12.273 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.651 12.867 -11.593 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.057 12.602 -11.169 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.140 13.080 -14.013 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.648 11.724 -12.978 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.997 11.407 -14.603 1.00 0.00 H new ATOM 379 N CYS A 27 -1.987 8.155 -11.367 1.00 0.00 N ATOM 380 CA CYS A 27 -2.327 6.737 -11.375 1.00 0.00 C ATOM 381 C CYS A 27 -3.834 6.540 -11.508 1.00 0.00 C ATOM 382 O CYS A 27 -4.297 5.712 -12.293 1.00 0.00 O ATOM 383 CB CYS A 27 -1.824 6.063 -10.097 1.00 0.00 C ATOM 384 SG CYS A 27 -2.079 7.050 -8.587 1.00 0.00 S ATOM 0 H CYS A 27 -2.098 8.610 -10.461 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.841 6.277 -12.235 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.329 5.104 -9.981 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.760 5.852 -10.205 1.00 0.00 H new ATOM 389 N CYS A 28 -4.596 7.306 -10.734 1.00 0.00 N ATOM 390 CA CYS A 28 -6.051 7.217 -10.763 1.00 0.00 C ATOM 391 C CYS A 28 -6.674 8.588 -11.010 1.00 0.00 C ATOM 392 O CYS A 28 -7.844 8.814 -10.697 1.00 0.00 O ATOM 393 CB CYS A 28 -6.574 6.635 -9.449 1.00 0.00 C ATOM 394 SG CYS A 28 -5.852 7.396 -7.960 1.00 0.00 S ATOM 0 H CYS A 28 -4.229 7.996 -10.078 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.334 6.556 -11.582 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.657 6.755 -9.417 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.371 5.564 -9.432 1.00 0.00 H new ATOM 399 N GLN A 29 -5.887 9.498 -11.572 1.00 0.00 N ATOM 400 CA GLN A 29 -6.362 10.847 -11.859 1.00 0.00 C ATOM 401 C GLN A 29 -7.233 11.371 -10.723 1.00 0.00 C ATOM 402 O GLN A 29 -8.230 12.052 -10.957 1.00 0.00 O ATOM 403 CB GLN A 29 -7.150 10.864 -13.171 1.00 0.00 C ATOM 404 CG GLN A 29 -6.464 10.115 -14.303 1.00 0.00 C ATOM 405 CD GLN A 29 -4.952 10.185 -14.217 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.261 9.181 -14.388 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.429 11.377 -13.953 1.00 0.00 N ATOM 0 H GLN A 29 -4.917 9.327 -11.838 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.493 11.498 -11.956 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.133 10.426 -13.000 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.310 11.898 -13.475 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.777 9.071 -14.285 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.789 10.529 -15.257 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.039 12.183 -13.818 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.417 11.486 -13.885 1.00 0.00 H new ATOM 416 N GLN A 30 -6.849 11.047 -9.492 1.00 0.00 N ATOM 417 CA GLN A 30 -7.595 11.486 -8.319 1.00 0.00 C ATOM 418 C GLN A 30 -7.418 12.983 -8.089 1.00 0.00 C ATOM 419 O GLN A 30 -6.427 13.574 -8.517 1.00 0.00 O ATOM 420 CB GLN A 30 -7.143 10.710 -7.081 1.00 0.00 C ATOM 421 CG GLN A 30 -7.928 9.428 -6.847 1.00 0.00 C ATOM 422 CD GLN A 30 -9.295 9.683 -6.241 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.690 10.831 -6.035 1.00 0.00 O ATOM 424 NE2 GLN A 30 -10.024 8.612 -5.956 1.00 0.00 N ATOM 0 H GLN A 30 -6.026 10.482 -9.282 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.652 11.288 -8.497 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.085 10.466 -7.181 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.240 11.351 -6.205 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.047 8.901 -7.794 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.359 8.773 -6.187 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.656 7.680 -6.144 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.953 8.721 -5.549 1.00 0.00 H new ATOM 433 N SER A 31 -8.385 13.591 -7.408 1.00 0.00 N ATOM 434 CA SER A 31 -8.337 15.020 -7.124 1.00 0.00 C ATOM 435 C SER A 31 -8.263 15.273 -5.621 1.00 0.00 C ATOM 436 O SER A 31 -8.972 16.126 -5.088 1.00 0.00 O ATOM 437 CB SER A 31 -9.564 15.720 -7.711 1.00 0.00 C ATOM 438 OG SER A 31 -10.762 15.183 -7.176 1.00 0.00 O ATOM 0 H SER A 31 -9.211 13.116 -7.043 1.00 0.00 H new ATOM 0 HA SER A 31 -7.439 15.428 -7.588 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.514 16.788 -7.499 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.565 15.610 -8.795 1.00 0.00 H new ATOM 0 HG SER A 31 -11.532 15.648 -7.566 1.00 0.00 H new ATOM 444 N CYS A 32 -7.400 14.525 -4.943 1.00 0.00 N ATOM 445 CA CYS A 32 -7.233 14.665 -3.502 1.00 0.00 C ATOM 446 C CYS A 32 -5.840 14.214 -3.069 1.00 0.00 C ATOM 447 O CYS A 32 -5.203 13.399 -3.738 1.00 0.00 O ATOM 448 CB CYS A 32 -8.296 13.851 -2.761 1.00 0.00 C ATOM 449 SG CYS A 32 -9.826 14.774 -2.410 1.00 0.00 S ATOM 0 H CYS A 32 -6.805 13.815 -5.369 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.351 15.719 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.543 12.971 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.875 13.494 -1.821 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.032 15.646 -3.352 1.00 0.00 H new ATOM 454 N LYS A 33 -5.372 14.751 -1.947 1.00 0.00 N ATOM 455 CA LYS A 33 -4.056 14.404 -1.424 1.00 0.00 C ATOM 456 C LYS A 33 -4.119 13.123 -0.598 1.00 0.00 C ATOM 457 O LYS A 33 -3.273 12.241 -0.737 1.00 0.00 O ATOM 458 CB LYS A 33 -3.508 15.548 -0.568 1.00 0.00 C ATOM 459 CG LYS A 33 -2.695 16.562 -1.355 1.00 0.00 C ATOM 460 CD LYS A 33 -2.475 17.838 -0.560 1.00 0.00 C ATOM 461 CE LYS A 33 -1.267 18.609 -1.069 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.328 20.048 -0.690 1.00 0.00 N ATOM 0 H LYS A 33 -5.885 15.428 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.389 14.238 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.340 16.059 -0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.885 15.132 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.731 16.128 -1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.209 16.797 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.363 18.466 -0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.335 17.593 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.357 18.165 -0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.211 18.521 -2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.487 20.539 -1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.184 20.478 -1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.356 20.133 0.346 1.00 0.00 H new ATOM 476 N ALA A 34 -5.129 13.026 0.261 1.00 0.00 N ATOM 477 CA ALA A 34 -5.304 11.851 1.105 1.00 0.00 C ATOM 478 C ALA A 34 -6.238 10.839 0.451 1.00 0.00 C ATOM 479 O ALA A 34 -7.038 10.192 1.126 1.00 0.00 O ATOM 480 CB ALA A 34 -5.838 12.258 2.471 1.00 0.00 C ATOM 0 H ALA A 34 -5.838 13.748 0.390 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.330 11.378 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.964 11.371 3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.133 12.938 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.800 12.757 2.352 1.00 0.00 H new ATOM 486 N ALA A 35 -6.131 10.708 -0.867 1.00 0.00 N ATOM 487 CA ALA A 35 -6.965 9.773 -1.612 1.00 0.00 C ATOM 488 C ALA A 35 -6.563 8.331 -1.326 1.00 0.00 C ATOM 489 O ALA A 35 -5.407 8.030 -1.031 1.00 0.00 O ATOM 490 CB ALA A 35 -6.876 10.061 -3.104 1.00 0.00 C ATOM 0 H ALA A 35 -5.475 11.238 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.997 9.906 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.503 9.356 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.218 11.077 -3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.842 9.957 -3.434 1.00 0.00 H new ATOM 496 N PRO A 36 -7.541 7.415 -1.412 1.00 0.00 N ATOM 497 CA PRO A 36 -7.312 5.988 -1.165 1.00 0.00 C ATOM 498 C PRO A 36 -6.472 5.338 -2.258 1.00 0.00 C ATOM 499 O PRO A 36 -6.717 5.541 -3.446 1.00 0.00 O ATOM 500 CB PRO A 36 -8.725 5.400 -1.155 1.00 0.00 C ATOM 501 CG PRO A 36 -9.532 6.338 -1.984 1.00 0.00 C ATOM 502 CD PRO A 36 -8.942 7.703 -1.758 1.00 0.00 C ATOM 0 HA PRO A 36 -6.757 5.817 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.737 4.393 -1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.118 5.330 -0.141 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.488 6.064 -3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.582 6.313 -1.691 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.016 8.326 -2.650 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.453 8.234 -0.955 1.00 0.00 H new ATOM 510 N GLY A 37 -5.479 4.553 -1.847 1.00 0.00 N ATOM 511 CA GLY A 37 -4.618 3.885 -2.805 1.00 0.00 C ATOM 512 C GLY A 37 -5.402 3.154 -3.877 1.00 0.00 C ATOM 513 O GLY A 37 -6.084 2.168 -3.595 1.00 0.00 O ATOM 0 H GLY A 37 -5.256 4.369 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.964 4.619 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.977 3.176 -2.281 1.00 0.00 H new ATOM 517 N CYS A 38 -5.305 3.638 -5.111 1.00 0.00 N ATOM 518 CA CYS A 38 -6.011 3.026 -6.230 1.00 0.00 C ATOM 519 C CYS A 38 -5.464 1.632 -6.522 1.00 0.00 C ATOM 520 O CYS A 38 -6.117 0.821 -7.180 1.00 0.00 O ATOM 521 CB CYS A 38 -5.892 3.904 -7.477 1.00 0.00 C ATOM 522 SG CYS A 38 -4.177 4.209 -8.010 1.00 0.00 S ATOM 0 H CYS A 38 -4.744 4.452 -5.361 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.062 2.935 -5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.437 3.431 -8.294 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.376 4.861 -7.282 1.00 0.00 H new ATOM 527 N THR A 39 -4.261 1.358 -6.027 1.00 0.00 N ATOM 528 CA THR A 39 -3.625 0.064 -6.234 1.00 0.00 C ATOM 529 C THR A 39 -4.330 -1.030 -5.441 1.00 0.00 C ATOM 530 O THR A 39 -4.275 -1.051 -4.210 1.00 0.00 O ATOM 531 CB THR A 39 -2.138 0.097 -5.831 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.446 1.091 -6.595 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.488 -1.261 -6.050 1.00 0.00 C ATOM 0 H THR A 39 -3.707 2.017 -5.479 1.00 0.00 H new ATOM 0 HA THR A 39 -3.701 -0.157 -7.299 1.00 0.00 H new ATOM 0 HB THR A 39 -2.077 0.345 -4.771 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.362 1.911 -6.065 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.439 -1.213 -5.759 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.999 -2.011 -5.446 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.560 -1.533 -7.103 1.00 0.00 H new ATOM 541 N LEU A 40 -4.993 -1.936 -6.150 1.00 0.00 N ATOM 542 CA LEU A 40 -5.710 -3.033 -5.512 1.00 0.00 C ATOM 543 C LEU A 40 -5.429 -4.354 -6.221 1.00 0.00 C ATOM 544 O LEU A 40 -5.556 -4.453 -7.441 1.00 0.00 O ATOM 545 CB LEU A 40 -7.215 -2.753 -5.508 1.00 0.00 C ATOM 546 CG LEU A 40 -7.755 -2.000 -4.292 1.00 0.00 C ATOM 547 CD1 LEU A 40 -9.233 -1.688 -4.471 1.00 0.00 C ATOM 548 CD2 LEU A 40 -7.528 -2.806 -3.022 1.00 0.00 C ATOM 0 H LEU A 40 -5.049 -1.932 -7.168 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.359 -3.112 -4.483 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.460 -2.181 -6.403 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.741 -3.704 -5.584 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.214 -1.058 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.600 -1.152 -3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.370 -1.070 -5.359 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.790 -2.618 -4.587 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.919 -2.255 -2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.042 -3.764 -3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.460 -2.978 -2.886 1.00 0.00 H new ATOM 560 N TRP A 41 -5.048 -5.364 -5.449 1.00 0.00 N ATOM 561 CA TRP A 41 -4.751 -6.680 -6.003 1.00 0.00 C ATOM 562 C TRP A 41 -3.857 -6.563 -7.233 1.00 0.00 C ATOM 563 O TRP A 41 -4.154 -7.131 -8.283 1.00 0.00 O ATOM 564 CB TRP A 41 -6.046 -7.408 -6.367 1.00 0.00 C ATOM 565 CG TRP A 41 -7.141 -7.209 -5.363 1.00 0.00 C ATOM 566 CD1 TRP A 41 -8.257 -6.437 -5.511 1.00 0.00 C ATOM 567 CD2 TRP A 41 -7.222 -7.790 -4.057 1.00 0.00 C ATOM 568 NE1 TRP A 41 -9.028 -6.503 -4.375 1.00 0.00 N ATOM 569 CE2 TRP A 41 -8.415 -7.328 -3.469 1.00 0.00 C ATOM 570 CE3 TRP A 41 -6.403 -8.657 -3.328 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -8.807 -7.702 -2.187 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -6.794 -9.029 -2.055 1.00 0.00 C ATOM 573 CH2 TRP A 41 -7.987 -8.553 -1.495 1.00 0.00 C ATOM 0 H TRP A 41 -4.937 -5.298 -4.437 1.00 0.00 H new ATOM 0 HA TRP A 41 -4.221 -7.255 -5.244 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -6.389 -7.060 -7.341 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -5.840 -8.474 -6.463 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -8.499 -5.859 -6.391 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -9.913 -6.017 -4.230 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -5.482 -9.029 -3.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -9.725 -7.334 -1.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.169 -9.698 -1.482 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.265 -8.863 -0.499 1.00 0.00 H new ATOM 584 N GLU A 42 -2.760 -5.823 -7.095 1.00 0.00 N ATOM 585 CA GLU A 42 -1.824 -5.632 -8.196 1.00 0.00 C ATOM 586 C GLU A 42 -0.489 -6.310 -7.899 1.00 0.00 C ATOM 587 O GLU A 42 0.008 -6.258 -6.775 1.00 0.00 O ATOM 588 CB GLU A 42 -1.605 -4.140 -8.455 1.00 0.00 C ATOM 589 CG GLU A 42 -2.843 -3.423 -8.967 1.00 0.00 C ATOM 590 CD GLU A 42 -3.083 -3.656 -10.445 1.00 0.00 C ATOM 591 OE1 GLU A 42 -2.465 -2.944 -11.265 1.00 0.00 O ATOM 592 OE2 GLU A 42 -3.888 -4.548 -10.784 1.00 0.00 O ATOM 0 H GLU A 42 -2.499 -5.347 -6.232 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.253 -6.089 -9.088 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.276 -3.664 -7.531 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.800 -4.020 -9.180 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.713 -3.761 -8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.741 -2.353 -8.784 1.00 0.00 H new ATOM 599 N ALA A 43 0.084 -6.946 -8.915 1.00 0.00 N ATOM 600 CA ALA A 43 1.361 -7.633 -8.765 1.00 0.00 C ATOM 601 C ALA A 43 2.340 -7.215 -9.856 1.00 0.00 C ATOM 602 O ALA A 43 1.940 -6.903 -10.977 1.00 0.00 O ATOM 603 CB ALA A 43 1.155 -9.140 -8.786 1.00 0.00 C ATOM 0 H ALA A 43 -0.316 -7.000 -9.852 1.00 0.00 H new ATOM 0 HA ALA A 43 1.788 -7.350 -7.803 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.117 -9.640 -8.673 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.497 -9.429 -7.966 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.703 -9.432 -9.734 1.00 0.00 H new ATOM 609 N TYR A 44 3.625 -7.211 -9.519 1.00 0.00 N ATOM 610 CA TYR A 44 4.663 -6.828 -10.470 1.00 0.00 C ATOM 611 C TYR A 44 5.671 -7.957 -10.660 1.00 0.00 C ATOM 612 O TYR A 44 6.470 -8.247 -9.770 1.00 0.00 O ATOM 613 CB TYR A 44 5.380 -5.564 -9.992 1.00 0.00 C ATOM 614 CG TYR A 44 4.486 -4.345 -9.933 1.00 0.00 C ATOM 615 CD1 TYR A 44 3.726 -4.072 -8.803 1.00 0.00 C ATOM 616 CD2 TYR A 44 4.401 -3.469 -11.008 1.00 0.00 C ATOM 617 CE1 TYR A 44 2.907 -2.960 -8.746 1.00 0.00 C ATOM 618 CE2 TYR A 44 3.586 -2.355 -10.959 1.00 0.00 C ATOM 619 CZ TYR A 44 2.841 -2.104 -9.825 1.00 0.00 C ATOM 620 OH TYR A 44 2.027 -0.997 -9.772 1.00 0.00 O ATOM 0 H TYR A 44 3.973 -7.468 -8.595 1.00 0.00 H new ATOM 0 HA TYR A 44 4.186 -6.627 -11.429 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.798 -5.746 -9.002 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.218 -5.358 -10.658 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.776 -4.739 -7.955 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.982 -3.662 -11.897 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.321 -2.762 -7.860 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.532 -1.684 -11.804 1.00 0.00 H new ATOM 0 HH TYR A 44 2.097 -0.499 -10.613 1.00 0.00 H new ATOM 630 N SER A 45 5.627 -8.590 -11.828 1.00 0.00 N ATOM 631 CA SER A 45 6.533 -9.690 -12.137 1.00 0.00 C ATOM 632 C SER A 45 6.871 -9.714 -13.624 1.00 0.00 C ATOM 633 O SER A 45 6.027 -10.037 -14.459 1.00 0.00 O ATOM 634 CB SER A 45 5.910 -11.024 -11.722 1.00 0.00 C ATOM 635 OG SER A 45 6.799 -12.099 -11.965 1.00 0.00 O ATOM 0 H SER A 45 4.973 -8.360 -12.576 1.00 0.00 H new ATOM 0 HA SER A 45 7.455 -9.538 -11.575 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.651 -10.994 -10.664 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.983 -11.183 -12.273 1.00 0.00 H new ATOM 0 HG SER A 45 6.378 -12.940 -11.690 1.00 0.00 H new ATOM 641 N GLY A 46 8.114 -9.369 -13.947 1.00 0.00 N ATOM 642 CA GLY A 46 8.544 -9.358 -15.334 1.00 0.00 C ATOM 643 C GLY A 46 10.047 -9.485 -15.476 1.00 0.00 C ATOM 644 O GLY A 46 10.765 -8.495 -15.618 1.00 0.00 O ATOM 0 H GLY A 46 8.830 -9.097 -13.274 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.061 -10.177 -15.867 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.215 -8.432 -15.806 1.00 0.00 H new ATOM 648 N PRO A 47 10.547 -10.729 -15.436 1.00 0.00 N ATOM 649 CA PRO A 47 11.980 -11.012 -15.558 1.00 0.00 C ATOM 650 C PRO A 47 12.506 -10.741 -16.964 1.00 0.00 C ATOM 651 O PRO A 47 13.693 -10.917 -17.237 1.00 0.00 O ATOM 652 CB PRO A 47 12.076 -12.504 -15.230 1.00 0.00 C ATOM 653 CG PRO A 47 10.733 -13.054 -15.567 1.00 0.00 C ATOM 654 CD PRO A 47 9.750 -11.957 -15.269 1.00 0.00 C ATOM 0 HA PRO A 47 12.578 -10.378 -14.903 1.00 0.00 H new ATOM 0 HB2 PRO A 47 12.859 -12.988 -15.813 1.00 0.00 H new ATOM 0 HB3 PRO A 47 12.317 -12.663 -14.179 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.684 -13.348 -16.615 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.516 -13.944 -14.976 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.901 -11.981 -15.953 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.348 -12.041 -14.259 1.00 0.00 H new ATOM 662 N SER A 48 11.615 -10.311 -17.851 1.00 0.00 N ATOM 663 CA SER A 48 11.990 -10.018 -19.230 1.00 0.00 C ATOM 664 C SER A 48 11.136 -8.887 -19.796 1.00 0.00 C ATOM 665 O SER A 48 10.053 -8.597 -19.287 1.00 0.00 O ATOM 666 CB SER A 48 11.841 -11.268 -20.098 1.00 0.00 C ATOM 667 OG SER A 48 10.487 -11.477 -20.464 1.00 0.00 O ATOM 0 H SER A 48 10.629 -10.158 -17.640 1.00 0.00 H new ATOM 0 HA SER A 48 13.033 -9.702 -19.238 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.452 -11.167 -20.995 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.213 -12.137 -19.556 1.00 0.00 H new ATOM 0 HG SER A 48 10.419 -12.281 -21.020 1.00 0.00 H new ATOM 673 N SER A 49 11.633 -8.253 -20.854 1.00 0.00 N ATOM 674 CA SER A 49 10.919 -7.150 -21.488 1.00 0.00 C ATOM 675 C SER A 49 11.623 -6.712 -22.768 1.00 0.00 C ATOM 676 O SER A 49 12.727 -7.163 -23.068 1.00 0.00 O ATOM 677 CB SER A 49 10.805 -5.967 -20.525 1.00 0.00 C ATOM 678 OG SER A 49 12.072 -5.617 -19.995 1.00 0.00 O ATOM 0 H SER A 49 12.526 -8.484 -21.290 1.00 0.00 H new ATOM 0 HA SER A 49 9.918 -7.498 -21.745 1.00 0.00 H new ATOM 0 HB2 SER A 49 10.376 -5.111 -21.045 1.00 0.00 H new ATOM 0 HB3 SER A 49 10.124 -6.220 -19.712 1.00 0.00 H new ATOM 0 HG SER A 49 11.972 -4.857 -19.384 1.00 0.00 H new ATOM 684 N GLY A 50 10.974 -5.829 -23.522 1.00 0.00 N ATOM 685 CA GLY A 50 11.552 -5.345 -24.761 1.00 0.00 C ATOM 686 C GLY A 50 11.724 -3.838 -24.771 1.00 0.00 C ATOM 687 O GLY A 50 11.593 -3.214 -23.719 1.00 0.00 O ATOM 0 H GLY A 50 10.058 -5.441 -23.296 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.521 -5.819 -24.916 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.916 -5.641 -25.595 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.910 6.500 -7.480 1.00 0.00 ZN