USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 354 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 TYR OH : rot 165:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -146:sc= -0.0439 (180deg=-0.0992) USER MOD Single : A 7 THR OG1 : rot 170:sc=0.000747 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.796 K(o=-0.8,f=-0.15) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -170:sc= -0.317 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 160:sc= -1.41 (180deg=-1.97!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.812 -13.566 3.657 1.00 0.00 N ATOM 2 CA MET A 1 -5.317 -12.861 2.487 1.00 0.00 C ATOM 3 C MET A 1 -5.164 -11.366 2.772 1.00 0.00 C ATOM 4 O MET A 1 -6.111 -10.713 3.209 1.00 0.00 O ATOM 5 CB MET A 1 -6.287 -13.062 1.322 1.00 0.00 C ATOM 6 CG MET A 1 -6.081 -14.429 0.666 1.00 0.00 C ATOM 7 SD MET A 1 -6.412 -14.323 -1.085 1.00 0.00 S ATOM 8 CE MET A 1 -7.301 -15.852 -1.325 1.00 0.00 C ATOM 0 H1 MET A 1 -5.907 -14.578 3.438 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.144 -13.443 4.445 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.740 -13.182 3.927 1.00 0.00 H new ATOM 0 HA MET A 1 -4.338 -13.265 2.230 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.313 -12.977 1.680 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.141 -12.274 0.583 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.059 -14.770 0.831 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.741 -15.165 1.125 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.586 -15.947 -2.373 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.664 -16.691 -1.045 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.197 -15.853 -0.704 1.00 0.00 H new ATOM 18 N LYS A 2 -3.964 -10.866 2.512 1.00 0.00 N ATOM 19 CA LYS A 2 -3.675 -9.460 2.735 1.00 0.00 C ATOM 20 C LYS A 2 -2.467 -9.052 1.890 1.00 0.00 C ATOM 21 O LYS A 2 -2.063 -9.781 0.985 1.00 0.00 O ATOM 22 CB LYS A 2 -3.504 -9.178 4.229 1.00 0.00 C ATOM 23 CG LYS A 2 -4.757 -8.518 4.810 1.00 0.00 C ATOM 24 CD LYS A 2 -5.052 -7.190 4.110 1.00 0.00 C ATOM 25 CE LYS A 2 -6.235 -7.327 3.149 1.00 0.00 C ATOM 26 NZ LYS A 2 -7.359 -6.468 3.585 1.00 0.00 N ATOM 0 H LYS A 2 -3.181 -11.410 2.149 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.514 -8.843 2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.301 -10.109 4.758 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.642 -8.529 4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.610 -9.188 4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.621 -8.348 5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.270 -6.424 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.170 -6.860 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.927 -7.049 2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.559 -8.367 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.153 -6.573 2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.663 -6.752 4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.051 -5.475 3.602 1.00 0.00 H new ATOM 39 N LYS A 3 -1.923 -7.888 2.216 1.00 0.00 N ATOM 40 CA LYS A 3 -0.769 -7.375 1.498 1.00 0.00 C ATOM 41 C LYS A 3 -1.189 -6.980 0.081 1.00 0.00 C ATOM 42 O LYS A 3 -1.680 -7.812 -0.679 1.00 0.00 O ATOM 43 CB LYS A 3 0.381 -8.384 1.540 1.00 0.00 C ATOM 44 CG LYS A 3 0.794 -8.684 2.982 1.00 0.00 C ATOM 45 CD LYS A 3 1.724 -7.597 3.524 1.00 0.00 C ATOM 46 CE LYS A 3 3.141 -8.138 3.725 1.00 0.00 C ATOM 47 NZ LYS A 3 4.143 -7.151 3.264 1.00 0.00 N ATOM 0 H LYS A 3 -2.260 -7.286 2.967 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.390 -6.474 1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.078 -9.307 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.235 -7.991 0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.093 -8.755 3.611 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.295 -9.651 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.747 -6.755 2.832 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.337 -7.221 4.471 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.304 -8.365 4.779 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.262 -9.071 3.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.963 -7.650 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.719 -6.540 2.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.452 -6.568 4.068 1.00 0.00 H new ATOM 60 N TYR A 4 -0.980 -5.709 -0.231 1.00 0.00 N ATOM 61 CA TYR A 4 -1.331 -5.194 -1.544 1.00 0.00 C ATOM 62 C TYR A 4 -0.080 -4.791 -2.327 1.00 0.00 C ATOM 63 O TYR A 4 1.040 -5.070 -1.902 1.00 0.00 O ATOM 64 CB TYR A 4 -2.185 -3.949 -1.293 1.00 0.00 C ATOM 65 CG TYR A 4 -2.879 -3.934 0.070 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.169 -3.587 1.202 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.214 -4.267 0.169 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.822 -3.573 2.485 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.867 -4.253 1.452 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.139 -3.907 2.547 1.00 0.00 C ATOM 71 OH TYR A 4 -4.755 -3.894 3.759 1.00 0.00 O ATOM 0 H TYR A 4 -0.572 -5.021 0.402 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.856 -5.951 -2.126 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.553 -3.065 -1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.941 -3.876 -2.075 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.124 -3.326 1.125 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.770 -4.538 -0.716 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.278 -3.303 3.378 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.912 -4.512 1.543 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.727 -3.915 3.632 1.00 0.00 H new ATOM 81 N VAL A 5 -0.313 -4.140 -3.458 1.00 0.00 N ATOM 82 CA VAL A 5 0.781 -3.696 -4.304 1.00 0.00 C ATOM 83 C VAL A 5 0.302 -2.541 -5.186 1.00 0.00 C ATOM 84 O VAL A 5 -0.899 -2.373 -5.397 1.00 0.00 O ATOM 85 CB VAL A 5 1.332 -4.874 -5.109 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.283 -4.392 -6.207 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.020 -5.889 -4.195 1.00 0.00 C ATOM 0 H VAL A 5 -1.243 -3.910 -3.807 1.00 0.00 H new ATOM 0 HA VAL A 5 1.605 -3.321 -3.697 1.00 0.00 H new ATOM 0 HB VAL A 5 0.491 -5.373 -5.590 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.660 -5.250 -6.764 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.749 -3.726 -6.884 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.118 -3.857 -5.756 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.403 -6.716 -4.793 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.846 -5.407 -3.672 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.302 -6.269 -3.468 1.00 0.00 H new ATOM 97 N CYS A 6 1.264 -1.775 -5.678 1.00 0.00 N ATOM 98 CA CYS A 6 0.955 -0.641 -6.533 1.00 0.00 C ATOM 99 C CYS A 6 0.864 -1.139 -7.977 1.00 0.00 C ATOM 100 O CYS A 6 1.678 -1.954 -8.409 1.00 0.00 O ATOM 101 CB CYS A 6 1.984 0.480 -6.379 1.00 0.00 C ATOM 102 SG CYS A 6 2.009 1.692 -7.750 1.00 0.00 S ATOM 0 H CYS A 6 2.258 -1.917 -5.501 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.001 -0.209 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.786 1.010 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.975 0.035 -6.288 1.00 0.00 H new ATOM 107 N THR A 7 -0.133 -0.627 -8.684 1.00 0.00 N ATOM 108 CA THR A 7 -0.340 -1.009 -10.070 1.00 0.00 C ATOM 109 C THR A 7 0.662 -0.291 -10.977 1.00 0.00 C ATOM 110 O THR A 7 1.113 -0.851 -11.975 1.00 0.00 O ATOM 111 CB THR A 7 -1.799 -0.719 -10.427 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.924 0.691 -10.259 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.779 -1.304 -9.408 1.00 0.00 C ATOM 0 H THR A 7 -0.806 0.049 -8.323 1.00 0.00 H new ATOM 0 HA THR A 7 -0.159 -2.074 -10.218 1.00 0.00 H new ATOM 0 HB THR A 7 -2.018 -1.124 -11.415 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.785 0.989 -10.621 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.800 -1.069 -9.709 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.654 -2.386 -9.362 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.582 -0.874 -8.426 1.00 0.00 H new ATOM 121 N VAL A 8 0.980 0.938 -10.597 1.00 0.00 N ATOM 122 CA VAL A 8 1.920 1.738 -11.364 1.00 0.00 C ATOM 123 C VAL A 8 3.301 1.081 -11.314 1.00 0.00 C ATOM 124 O VAL A 8 3.677 0.348 -12.227 1.00 0.00 O ATOM 125 CB VAL A 8 1.924 3.178 -10.847 1.00 0.00 C ATOM 126 CG1 VAL A 8 2.758 4.084 -11.755 1.00 0.00 C ATOM 127 CG2 VAL A 8 0.497 3.712 -10.701 1.00 0.00 C ATOM 0 H VAL A 8 0.604 1.399 -9.769 1.00 0.00 H new ATOM 0 HA VAL A 8 1.619 1.783 -12.411 1.00 0.00 H new ATOM 0 HB VAL A 8 2.385 3.178 -9.859 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.744 5.102 -11.365 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.785 3.721 -11.786 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.339 4.075 -12.761 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.528 4.737 -10.332 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.001 3.690 -11.671 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.054 3.089 -9.996 1.00 0.00 H new ATOM 137 N CYS A 9 4.019 1.368 -10.238 1.00 0.00 N ATOM 138 CA CYS A 9 5.350 0.815 -10.057 1.00 0.00 C ATOM 139 C CYS A 9 5.218 -0.533 -9.345 1.00 0.00 C ATOM 140 O CYS A 9 5.731 -1.544 -9.821 1.00 0.00 O ATOM 141 CB CYS A 9 6.264 1.776 -9.295 1.00 0.00 C ATOM 142 SG CYS A 9 6.024 1.786 -7.481 1.00 0.00 S ATOM 0 H CYS A 9 3.704 1.977 -9.483 1.00 0.00 H new ATOM 0 HA CYS A 9 5.819 0.667 -11.029 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.301 1.516 -9.509 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.104 2.785 -9.674 1.00 0.00 H new ATOM 147 N GLY A 10 4.527 -0.503 -8.215 1.00 0.00 N ATOM 148 CA GLY A 10 4.320 -1.709 -7.432 1.00 0.00 C ATOM 149 C GLY A 10 5.272 -1.756 -6.235 1.00 0.00 C ATOM 150 O GLY A 10 6.435 -2.131 -6.376 1.00 0.00 O ATOM 0 H GLY A 10 4.103 0.338 -7.823 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.288 -1.747 -7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.476 -2.586 -8.060 1.00 0.00 H new ATOM 154 N TYR A 11 4.743 -1.368 -5.083 1.00 0.00 N ATOM 155 CA TYR A 11 5.532 -1.361 -3.863 1.00 0.00 C ATOM 156 C TYR A 11 4.766 -2.016 -2.712 1.00 0.00 C ATOM 157 O TYR A 11 4.137 -1.329 -1.909 1.00 0.00 O ATOM 158 CB TYR A 11 5.773 0.112 -3.525 1.00 0.00 C ATOM 159 CG TYR A 11 6.231 0.353 -2.086 1.00 0.00 C ATOM 160 CD1 TYR A 11 7.410 -0.202 -1.634 1.00 0.00 C ATOM 161 CD2 TYR A 11 5.463 1.127 -1.239 1.00 0.00 C ATOM 162 CE1 TYR A 11 7.840 0.026 -0.278 1.00 0.00 C ATOM 163 CE2 TYR A 11 5.893 1.355 0.117 1.00 0.00 C ATOM 164 CZ TYR A 11 7.061 0.793 0.530 1.00 0.00 C ATOM 165 OH TYR A 11 7.467 1.008 1.810 1.00 0.00 O ATOM 0 H TYR A 11 3.778 -1.057 -4.969 1.00 0.00 H new ATOM 0 HA TYR A 11 6.460 -1.915 -4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.524 0.512 -4.206 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.853 0.670 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.011 -0.807 -2.297 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.540 1.562 -1.593 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.761 -0.403 0.088 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.302 1.958 0.790 1.00 0.00 H new ATOM 0 HH TYR A 11 6.813 1.574 2.270 1.00 0.00 H new ATOM 175 N GLU A 12 4.844 -3.338 -2.668 1.00 0.00 N ATOM 176 CA GLU A 12 4.166 -4.094 -1.628 1.00 0.00 C ATOM 177 C GLU A 12 4.190 -3.321 -0.308 1.00 0.00 C ATOM 178 O GLU A 12 5.259 -3.041 0.231 1.00 0.00 O ATOM 179 CB GLU A 12 4.791 -5.481 -1.463 1.00 0.00 C ATOM 180 CG GLU A 12 4.067 -6.282 -0.379 1.00 0.00 C ATOM 181 CD GLU A 12 4.644 -7.695 -0.264 1.00 0.00 C ATOM 182 OE1 GLU A 12 4.009 -8.662 -0.710 1.00 0.00 O ATOM 183 OE2 GLU A 12 5.796 -7.768 0.312 1.00 0.00 O ATOM 0 H GLU A 12 5.366 -3.905 -3.336 1.00 0.00 H new ATOM 0 HA GLU A 12 3.127 -4.233 -1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.746 -6.019 -2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.845 -5.381 -1.204 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.157 -5.769 0.579 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.004 -6.337 -0.612 1.00 0.00 H new ATOM 191 N TYR A 13 2.999 -2.998 0.173 1.00 0.00 N ATOM 192 CA TYR A 13 2.870 -2.263 1.420 1.00 0.00 C ATOM 193 C TYR A 13 2.781 -3.217 2.612 1.00 0.00 C ATOM 194 O TYR A 13 2.210 -4.301 2.504 1.00 0.00 O ATOM 195 CB TYR A 13 1.562 -1.477 1.312 1.00 0.00 C ATOM 196 CG TYR A 13 1.042 -0.947 2.650 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.663 0.126 3.256 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.048 -1.543 3.252 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.174 0.624 4.515 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.537 -1.045 4.511 1.00 0.00 C ATOM 201 CZ TYR A 13 0.098 0.014 5.081 1.00 0.00 C ATOM 202 OH TYR A 13 -0.364 0.484 6.270 1.00 0.00 O ATOM 0 H TYR A 13 2.114 -3.232 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 13 3.734 -1.617 1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.710 -0.637 0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.801 -2.117 0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.516 0.592 2.786 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.534 -2.383 2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.651 1.463 4.999 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.389 -1.502 4.992 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.137 -0.047 6.554 1.00 0.00 H new ATOM 212 N ASP A 14 3.355 -2.779 3.724 1.00 0.00 N ATOM 213 CA ASP A 14 3.347 -3.581 4.936 1.00 0.00 C ATOM 214 C ASP A 14 2.393 -2.951 5.953 1.00 0.00 C ATOM 215 O ASP A 14 2.710 -1.925 6.553 1.00 0.00 O ATOM 216 CB ASP A 14 4.740 -3.638 5.566 1.00 0.00 C ATOM 217 CG ASP A 14 5.727 -2.588 5.052 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.439 -1.382 5.063 1.00 0.00 O ATOM 219 OD2 ASP A 14 6.848 -3.058 4.620 1.00 0.00 O ATOM 0 H ASP A 14 3.828 -1.880 3.811 1.00 0.00 H new ATOM 0 HA ASP A 14 3.029 -4.589 4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.639 -3.522 6.645 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.161 -4.628 5.390 1.00 0.00 H new ATOM 225 N PRO A 15 1.215 -3.608 6.119 1.00 0.00 N ATOM 226 CA PRO A 15 0.213 -3.124 7.053 1.00 0.00 C ATOM 227 C PRO A 15 0.621 -3.420 8.497 1.00 0.00 C ATOM 228 O PRO A 15 0.314 -2.647 9.404 1.00 0.00 O ATOM 229 CB PRO A 15 -1.075 -3.821 6.645 1.00 0.00 C ATOM 230 CG PRO A 15 -0.655 -5.014 5.802 1.00 0.00 C ATOM 231 CD PRO A 15 0.806 -4.826 5.424 1.00 0.00 C ATOM 0 HA PRO A 15 0.093 -2.041 7.017 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.640 -4.141 7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.720 -3.150 6.078 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.789 -5.941 6.359 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.274 -5.087 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.408 -5.680 5.734 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.926 -4.726 4.345 1.00 0.00 H new ATOM 239 N ALA A 16 1.307 -4.540 8.667 1.00 0.00 N ATOM 240 CA ALA A 16 1.761 -4.948 9.986 1.00 0.00 C ATOM 241 C ALA A 16 2.946 -4.075 10.405 1.00 0.00 C ATOM 242 O ALA A 16 3.343 -4.080 11.569 1.00 0.00 O ATOM 243 CB ALA A 16 2.111 -6.437 9.968 1.00 0.00 C ATOM 0 H ALA A 16 1.560 -5.179 7.913 1.00 0.00 H new ATOM 0 HA ALA A 16 0.971 -4.808 10.724 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.451 -6.743 10.957 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.229 -7.015 9.693 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.903 -6.616 9.241 1.00 0.00 H new ATOM 249 N GLU A 17 3.477 -3.348 9.433 1.00 0.00 N ATOM 250 CA GLU A 17 4.608 -2.472 9.687 1.00 0.00 C ATOM 251 C GLU A 17 4.146 -1.015 9.759 1.00 0.00 C ATOM 252 O GLU A 17 4.376 -0.336 10.758 1.00 0.00 O ATOM 253 CB GLU A 17 5.691 -2.652 8.621 1.00 0.00 C ATOM 254 CG GLU A 17 7.056 -2.205 9.146 1.00 0.00 C ATOM 255 CD GLU A 17 7.943 -3.410 9.464 1.00 0.00 C ATOM 256 OE1 GLU A 17 8.231 -3.675 10.641 1.00 0.00 O ATOM 257 OE2 GLU A 17 8.336 -4.084 8.437 1.00 0.00 O ATOM 0 H GLU A 17 3.145 -3.348 8.469 1.00 0.00 H new ATOM 0 HA GLU A 17 5.043 -2.742 10.649 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.738 -3.698 8.319 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.432 -2.075 7.733 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.546 -1.574 8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.924 -1.599 10.043 1.00 0.00 H new ATOM 265 N GLY A 18 3.503 -0.578 8.686 1.00 0.00 N ATOM 266 CA GLY A 18 3.007 0.785 8.614 1.00 0.00 C ATOM 267 C GLY A 18 3.612 1.527 7.421 1.00 0.00 C ATOM 268 O GLY A 18 3.652 0.998 6.312 1.00 0.00 O ATOM 0 H GLY A 18 3.314 -1.145 7.859 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.920 0.776 8.528 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.250 1.313 9.536 1.00 0.00 H new ATOM 272 N ASP A 19 4.068 2.742 7.690 1.00 0.00 N ATOM 273 CA ASP A 19 4.669 3.562 6.652 1.00 0.00 C ATOM 274 C ASP A 19 5.169 4.871 7.268 1.00 0.00 C ATOM 275 O ASP A 19 4.372 5.727 7.647 1.00 0.00 O ATOM 276 CB ASP A 19 3.650 3.910 5.566 1.00 0.00 C ATOM 277 CG ASP A 19 4.211 3.952 4.143 1.00 0.00 C ATOM 278 OD1 ASP A 19 4.331 2.916 3.473 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.537 5.127 3.719 1.00 0.00 O ATOM 0 H ASP A 19 4.033 3.178 8.612 1.00 0.00 H new ATOM 0 HA ASP A 19 5.489 2.997 6.209 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.841 3.180 5.600 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.213 4.881 5.797 1.00 0.00 H new ATOM 285 N PRO A 20 6.522 4.987 7.351 1.00 0.00 N ATOM 286 CA PRO A 20 7.137 6.176 7.915 1.00 0.00 C ATOM 287 C PRO A 20 7.062 7.349 6.935 1.00 0.00 C ATOM 288 O PRO A 20 6.878 8.494 7.345 1.00 0.00 O ATOM 289 CB PRO A 20 8.564 5.765 8.240 1.00 0.00 C ATOM 290 CG PRO A 20 8.832 4.510 7.424 1.00 0.00 C ATOM 291 CD PRO A 20 7.497 3.993 6.913 1.00 0.00 C ATOM 0 HA PRO A 20 6.625 6.530 8.810 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.267 6.557 7.981 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.681 5.570 9.306 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.500 4.731 6.591 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.325 3.755 8.036 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.500 3.893 5.828 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.270 3.009 7.323 1.00 0.00 H new ATOM 299 N ASP A 21 7.209 7.023 5.659 1.00 0.00 N ATOM 300 CA ASP A 21 7.160 8.035 4.618 1.00 0.00 C ATOM 301 C ASP A 21 6.098 9.077 4.975 1.00 0.00 C ATOM 302 O ASP A 21 6.335 10.278 4.851 1.00 0.00 O ATOM 303 CB ASP A 21 6.783 7.420 3.268 1.00 0.00 C ATOM 304 CG ASP A 21 7.305 8.175 2.045 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.577 8.962 1.421 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.531 7.926 1.732 1.00 0.00 O ATOM 0 H ASP A 21 7.362 6.072 5.323 1.00 0.00 H new ATOM 0 HA ASP A 21 8.148 8.490 4.544 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.160 6.398 3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.697 7.361 3.203 1.00 0.00 H new ATOM 312 N ASN A 22 4.949 8.580 5.410 1.00 0.00 N ATOM 313 CA ASN A 22 3.850 9.453 5.786 1.00 0.00 C ATOM 314 C ASN A 22 3.704 9.455 7.309 1.00 0.00 C ATOM 315 O ASN A 22 3.402 10.487 7.906 1.00 0.00 O ATOM 316 CB ASN A 22 2.530 8.966 5.186 1.00 0.00 C ATOM 317 CG ASN A 22 2.411 9.379 3.717 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.607 10.218 3.345 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.252 8.744 2.907 1.00 0.00 N ATOM 0 H ASN A 22 4.756 7.584 5.510 1.00 0.00 H new ATOM 0 HA ASN A 22 4.070 10.453 5.411 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.467 7.881 5.269 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.695 9.378 5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.250 8.948 1.908 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.900 8.052 3.285 1.00 0.00 H new ATOM 326 N GLY A 23 3.926 8.287 7.895 1.00 0.00 N ATOM 327 CA GLY A 23 3.823 8.142 9.337 1.00 0.00 C ATOM 328 C GLY A 23 2.662 7.219 9.713 1.00 0.00 C ATOM 329 O GLY A 23 1.549 7.684 9.954 1.00 0.00 O ATOM 0 H GLY A 23 4.177 7.433 7.397 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.755 7.740 9.733 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.678 9.120 9.795 1.00 0.00 H new ATOM 333 N VAL A 24 2.961 5.929 9.751 1.00 0.00 N ATOM 334 CA VAL A 24 1.955 4.938 10.094 1.00 0.00 C ATOM 335 C VAL A 24 2.564 3.910 11.050 1.00 0.00 C ATOM 336 O VAL A 24 3.731 3.547 10.916 1.00 0.00 O ATOM 337 CB VAL A 24 1.387 4.307 8.821 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.508 3.100 9.153 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.614 5.338 7.997 1.00 0.00 C ATOM 0 H VAL A 24 3.885 5.547 9.550 1.00 0.00 H new ATOM 0 HA VAL A 24 1.117 5.407 10.610 1.00 0.00 H new ATOM 0 HB VAL A 24 2.224 3.956 8.218 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.117 2.670 8.231 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.101 2.352 9.679 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.321 3.417 9.786 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.221 4.864 7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.211 5.733 8.590 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.281 6.153 7.716 1.00 0.00 H new ATOM 349 N LYS A 25 1.745 3.471 11.995 1.00 0.00 N ATOM 350 CA LYS A 25 2.188 2.492 12.973 1.00 0.00 C ATOM 351 C LYS A 25 1.982 1.084 12.409 1.00 0.00 C ATOM 352 O LYS A 25 1.224 0.897 11.459 1.00 0.00 O ATOM 353 CB LYS A 25 1.493 2.724 14.316 1.00 0.00 C ATOM 354 CG LYS A 25 0.051 2.214 14.283 1.00 0.00 C ATOM 355 CD LYS A 25 -0.943 3.370 14.416 1.00 0.00 C ATOM 356 CE LYS A 25 -1.921 3.122 15.565 1.00 0.00 C ATOM 357 NZ LYS A 25 -1.827 4.206 16.569 1.00 0.00 N ATOM 0 H LYS A 25 0.778 3.775 12.104 1.00 0.00 H new ATOM 0 HA LYS A 25 3.254 2.605 13.168 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.044 2.216 15.107 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.501 3.788 14.555 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.129 1.681 13.349 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.105 1.501 15.092 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.403 4.301 14.588 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.495 3.489 13.483 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.938 3.064 15.178 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.703 2.163 16.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.498 4.022 17.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.860 4.243 16.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.057 5.116 16.120 1.00 0.00 H new ATOM 370 N PRO A 26 2.689 0.105 13.035 1.00 0.00 N ATOM 371 CA PRO A 26 2.590 -1.279 12.606 1.00 0.00 C ATOM 372 C PRO A 26 1.266 -1.900 13.055 1.00 0.00 C ATOM 373 O PRO A 26 0.780 -1.612 14.148 1.00 0.00 O ATOM 374 CB PRO A 26 3.804 -1.966 13.212 1.00 0.00 C ATOM 375 CG PRO A 26 4.281 -1.056 14.333 1.00 0.00 C ATOM 376 CD PRO A 26 3.596 0.290 14.164 1.00 0.00 C ATOM 0 HA PRO A 26 2.589 -1.384 11.521 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.544 -2.953 13.594 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.585 -2.109 12.465 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.039 -1.488 15.304 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.364 -0.940 14.296 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.053 0.574 15.066 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.320 1.080 13.965 1.00 0.00 H new ATOM 384 N GLY A 27 0.720 -2.741 12.189 1.00 0.00 N ATOM 385 CA GLY A 27 -0.539 -3.405 12.483 1.00 0.00 C ATOM 386 C GLY A 27 -1.702 -2.716 11.767 1.00 0.00 C ATOM 387 O GLY A 27 -2.819 -3.232 11.750 1.00 0.00 O ATOM 0 H GLY A 27 1.126 -2.978 11.284 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.484 -4.449 12.174 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.715 -3.399 13.559 1.00 0.00 H new ATOM 391 N THR A 28 -1.401 -1.561 11.192 1.00 0.00 N ATOM 392 CA THR A 28 -2.408 -0.797 10.476 1.00 0.00 C ATOM 393 C THR A 28 -2.707 -1.445 9.123 1.00 0.00 C ATOM 394 O THR A 28 -1.900 -2.217 8.608 1.00 0.00 O ATOM 395 CB THR A 28 -1.913 0.647 10.361 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.750 1.066 11.714 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.982 1.590 9.805 1.00 0.00 C ATOM 0 H THR A 28 -0.474 -1.136 11.207 1.00 0.00 H new ATOM 0 HA THR A 28 -3.356 -0.790 11.015 1.00 0.00 H new ATOM 0 HB THR A 28 -1.032 0.679 9.720 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.585 2.032 11.740 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.579 2.601 9.744 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.279 1.257 8.811 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.850 1.585 10.464 1.00 0.00 H new ATOM 405 N SER A 29 -3.871 -1.107 8.585 1.00 0.00 N ATOM 406 CA SER A 29 -4.287 -1.647 7.302 1.00 0.00 C ATOM 407 C SER A 29 -4.351 -0.529 6.260 1.00 0.00 C ATOM 408 O SER A 29 -4.776 0.584 6.564 1.00 0.00 O ATOM 409 CB SER A 29 -5.643 -2.347 7.413 1.00 0.00 C ATOM 410 OG SER A 29 -6.717 -1.417 7.512 1.00 0.00 O ATOM 0 H SER A 29 -4.538 -0.466 9.015 1.00 0.00 H new ATOM 0 HA SER A 29 -3.551 -2.387 6.987 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.794 -2.984 6.542 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.645 -2.997 8.288 1.00 0.00 H new ATOM 0 HG SER A 29 -7.565 -1.903 7.579 1.00 0.00 H new ATOM 416 N PHE A 30 -3.921 -0.864 5.052 1.00 0.00 N ATOM 417 CA PHE A 30 -3.924 0.098 3.963 1.00 0.00 C ATOM 418 C PHE A 30 -5.328 0.658 3.730 1.00 0.00 C ATOM 419 O PHE A 30 -5.491 1.679 3.064 1.00 0.00 O ATOM 420 CB PHE A 30 -3.470 -0.647 2.707 1.00 0.00 C ATOM 421 CG PHE A 30 -3.063 0.270 1.552 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.005 0.729 0.684 1.00 0.00 C ATOM 423 CD2 PHE A 30 -1.761 0.627 1.393 1.00 0.00 C ATOM 424 CE1 PHE A 30 -3.628 1.580 -0.388 1.00 0.00 C ATOM 425 CE2 PHE A 30 -1.384 1.479 0.321 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.325 1.937 -0.547 1.00 0.00 C ATOM 0 H PHE A 30 -3.568 -1.788 4.804 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.264 0.932 4.202 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.627 -1.288 2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.277 -1.299 2.372 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.040 0.446 0.811 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.013 0.263 2.082 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.376 1.944 -1.077 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.350 1.763 0.195 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.038 2.584 -1.363 1.00 0.00 H new ATOM 436 N ASP A 31 -6.308 -0.036 4.291 1.00 0.00 N ATOM 437 CA ASP A 31 -7.693 0.380 4.153 1.00 0.00 C ATOM 438 C ASP A 31 -7.984 1.510 5.142 1.00 0.00 C ATOM 439 O ASP A 31 -9.089 2.050 5.166 1.00 0.00 O ATOM 440 CB ASP A 31 -8.648 -0.776 4.461 1.00 0.00 C ATOM 441 CG ASP A 31 -10.041 -0.646 3.842 1.00 0.00 C ATOM 442 OD1 ASP A 31 -10.289 0.236 3.006 1.00 0.00 O ATOM 443 OD2 ASP A 31 -10.905 -1.510 4.257 1.00 0.00 O ATOM 0 H ASP A 31 -6.170 -0.883 4.842 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.845 0.710 3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.196 -1.704 4.110 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.754 -0.862 5.542 1.00 0.00 H new ATOM 449 N ASP A 32 -6.973 1.834 5.935 1.00 0.00 N ATOM 450 CA ASP A 32 -7.106 2.890 6.924 1.00 0.00 C ATOM 451 C ASP A 32 -6.187 4.054 6.548 1.00 0.00 C ATOM 452 O ASP A 32 -6.316 5.151 7.088 1.00 0.00 O ATOM 453 CB ASP A 32 -6.699 2.397 8.314 1.00 0.00 C ATOM 454 CG ASP A 32 -7.687 2.732 9.434 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.898 2.497 9.308 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.161 3.264 10.484 1.00 0.00 O ATOM 0 H ASP A 32 -6.058 1.384 5.913 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.150 3.204 6.944 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.569 1.315 8.276 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.729 2.826 8.565 1.00 0.00 H new ATOM 462 N LEU A 33 -5.280 3.775 5.623 1.00 0.00 N ATOM 463 CA LEU A 33 -4.340 4.785 5.168 1.00 0.00 C ATOM 464 C LEU A 33 -5.112 6.022 4.704 1.00 0.00 C ATOM 465 O LEU A 33 -6.253 5.914 4.258 1.00 0.00 O ATOM 466 CB LEU A 33 -3.406 4.207 4.102 1.00 0.00 C ATOM 467 CG LEU A 33 -2.197 3.427 4.622 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.500 2.675 3.486 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.234 4.346 5.376 1.00 0.00 C ATOM 0 H LEU A 33 -5.176 2.864 5.176 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.694 5.101 5.987 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.987 3.549 3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.045 5.026 3.481 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.552 2.681 5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.644 2.129 3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.199 1.973 3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.159 3.387 2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.384 3.766 5.735 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.881 5.131 4.707 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.750 4.796 6.224 1.00 0.00 H new ATOM 481 N PRO A 34 -4.441 7.198 4.829 1.00 0.00 N ATOM 482 CA PRO A 34 -5.052 8.454 4.427 1.00 0.00 C ATOM 483 C PRO A 34 -5.076 8.589 2.904 1.00 0.00 C ATOM 484 O PRO A 34 -4.099 8.262 2.232 1.00 0.00 O ATOM 485 CB PRO A 34 -4.220 9.530 5.106 1.00 0.00 C ATOM 486 CG PRO A 34 -2.905 8.867 5.481 1.00 0.00 C ATOM 487 CD PRO A 34 -3.088 7.363 5.353 1.00 0.00 C ATOM 0 HA PRO A 34 -6.097 8.529 4.726 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.054 10.375 4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.728 9.917 5.989 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.104 9.211 4.827 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.621 9.132 6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.347 6.930 4.681 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.973 6.867 6.317 1.00 0.00 H new ATOM 495 N ALA A 35 -6.203 9.073 2.402 1.00 0.00 N ATOM 496 CA ALA A 35 -6.368 9.256 0.970 1.00 0.00 C ATOM 497 C ALA A 35 -5.129 9.952 0.404 1.00 0.00 C ATOM 498 O ALA A 35 -4.617 9.560 -0.644 1.00 0.00 O ATOM 499 CB ALA A 35 -7.653 10.041 0.700 1.00 0.00 C ATOM 0 H ALA A 35 -7.011 9.344 2.962 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.464 8.293 0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.777 10.178 -0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.506 9.490 1.096 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.593 11.015 1.186 1.00 0.00 H new ATOM 505 N ASP A 36 -4.683 10.973 1.121 1.00 0.00 N ATOM 506 CA ASP A 36 -3.514 11.727 0.703 1.00 0.00 C ATOM 507 C ASP A 36 -2.337 10.770 0.510 1.00 0.00 C ATOM 508 O ASP A 36 -1.492 10.986 -0.358 1.00 0.00 O ATOM 509 CB ASP A 36 -3.116 12.758 1.762 1.00 0.00 C ATOM 510 CG ASP A 36 -3.467 14.207 1.418 1.00 0.00 C ATOM 511 OD1 ASP A 36 -4.638 14.543 1.187 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.465 15.019 1.391 1.00 0.00 O ATOM 0 H ASP A 36 -5.111 11.296 1.989 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.759 12.240 -0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.601 12.496 2.703 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.041 12.690 1.928 1.00 0.00 H new ATOM 518 N TRP A 37 -2.319 9.731 1.332 1.00 0.00 N ATOM 519 CA TRP A 37 -1.259 8.739 1.262 1.00 0.00 C ATOM 520 C TRP A 37 -1.194 8.217 -0.174 1.00 0.00 C ATOM 521 O TRP A 37 -2.226 8.002 -0.807 1.00 0.00 O ATOM 522 CB TRP A 37 -1.477 7.630 2.292 1.00 0.00 C ATOM 523 CG TRP A 37 -0.297 6.667 2.430 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.593 6.589 3.430 1.00 0.00 C ATOM 525 CD2 TRP A 37 0.090 5.641 1.492 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.520 5.592 3.205 1.00 0.00 N ATOM 527 CE2 TRP A 37 1.205 4.997 1.989 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.483 5.268 0.263 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.842 3.943 1.324 1.00 0.00 C ATOM 530 CZ3 TRP A 37 0.166 4.213 -0.389 1.00 0.00 C ATOM 531 CH2 TRP A 37 1.289 3.555 0.098 1.00 0.00 C ATOM 0 H TRP A 37 -3.022 9.554 2.050 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.297 9.185 1.514 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.677 8.084 3.262 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.366 7.062 2.016 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.585 7.226 4.302 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.294 5.338 3.818 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.355 5.757 -0.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.714 3.455 1.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.234 3.887 -1.338 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.733 2.748 -0.467 1.00 0.00 H new ATOM 542 N VAL A 38 0.030 8.029 -0.647 1.00 0.00 N ATOM 543 CA VAL A 38 0.243 7.536 -1.997 1.00 0.00 C ATOM 544 C VAL A 38 1.526 6.705 -2.035 1.00 0.00 C ATOM 545 O VAL A 38 2.451 6.948 -1.262 1.00 0.00 O ATOM 546 CB VAL A 38 0.258 8.705 -2.984 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.123 9.356 -3.084 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.323 9.734 -2.600 1.00 0.00 C ATOM 0 H VAL A 38 0.884 8.209 -0.119 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.576 6.883 -2.299 1.00 0.00 H new ATOM 0 HB VAL A 38 0.514 8.310 -3.967 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.085 10.184 -3.792 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.849 8.619 -3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.421 9.730 -2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.312 10.554 -3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.112 10.121 -1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.305 9.261 -2.605 1.00 0.00 H new ATOM 558 N CYS A 39 1.542 5.740 -2.943 1.00 0.00 N ATOM 559 CA CYS A 39 2.697 4.871 -3.092 1.00 0.00 C ATOM 560 C CYS A 39 3.960 5.720 -2.942 1.00 0.00 C ATOM 561 O CYS A 39 4.325 6.462 -3.853 1.00 0.00 O ATOM 562 CB CYS A 39 2.670 4.118 -4.424 1.00 0.00 C ATOM 563 SG CYS A 39 4.247 3.309 -4.880 1.00 0.00 S ATOM 0 H CYS A 39 0.773 5.541 -3.583 1.00 0.00 H new ATOM 0 HA CYS A 39 2.681 4.105 -2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.888 3.360 -4.381 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.394 4.816 -5.214 1.00 0.00 H new ATOM 568 N PRO A 40 4.610 5.580 -1.756 1.00 0.00 N ATOM 569 CA PRO A 40 5.824 6.326 -1.475 1.00 0.00 C ATOM 570 C PRO A 40 7.016 5.741 -2.236 1.00 0.00 C ATOM 571 O PRO A 40 8.041 5.419 -1.638 1.00 0.00 O ATOM 572 CB PRO A 40 5.990 6.255 0.034 1.00 0.00 C ATOM 573 CG PRO A 40 5.129 5.089 0.493 1.00 0.00 C ATOM 574 CD PRO A 40 4.207 4.711 -0.654 1.00 0.00 C ATOM 0 HA PRO A 40 5.767 7.363 -1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.034 6.100 0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.673 7.185 0.506 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.753 4.242 0.776 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.549 5.366 1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.316 3.659 -0.919 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.161 4.867 -0.389 1.00 0.00 H new ATOM 582 N VAL A 41 6.840 5.621 -3.544 1.00 0.00 N ATOM 583 CA VAL A 41 7.888 5.080 -4.393 1.00 0.00 C ATOM 584 C VAL A 41 7.826 5.754 -5.765 1.00 0.00 C ATOM 585 O VAL A 41 8.830 6.269 -6.254 1.00 0.00 O ATOM 586 CB VAL A 41 7.766 3.557 -4.468 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.909 2.956 -5.289 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.712 2.941 -3.069 1.00 0.00 C ATOM 0 H VAL A 41 5.988 5.889 -4.036 1.00 0.00 H new ATOM 0 HA VAL A 41 8.870 5.293 -3.971 1.00 0.00 H new ATOM 0 HB VAL A 41 6.830 3.320 -4.973 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.799 1.872 -5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.881 3.359 -6.301 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.862 3.208 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.625 1.858 -3.152 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.623 3.192 -2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.849 3.334 -2.531 1.00 0.00 H new ATOM 598 N CYS A 42 6.636 5.729 -6.347 1.00 0.00 N ATOM 599 CA CYS A 42 6.429 6.331 -7.653 1.00 0.00 C ATOM 600 C CYS A 42 5.550 7.571 -7.477 1.00 0.00 C ATOM 601 O CYS A 42 5.750 8.579 -8.154 1.00 0.00 O ATOM 602 CB CYS A 42 5.821 5.337 -8.644 1.00 0.00 C ATOM 603 SG CYS A 42 4.018 5.079 -8.465 1.00 0.00 S ATOM 0 H CYS A 42 5.805 5.301 -5.938 1.00 0.00 H new ATOM 0 HA CYS A 42 7.389 6.625 -8.077 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.025 5.684 -9.657 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.324 4.377 -8.529 1.00 0.00 H new ATOM 608 N GLY A 43 4.597 7.456 -6.564 1.00 0.00 N ATOM 609 CA GLY A 43 3.687 8.556 -6.290 1.00 0.00 C ATOM 610 C GLY A 43 2.258 8.201 -6.705 1.00 0.00 C ATOM 611 O GLY A 43 1.429 9.086 -6.911 1.00 0.00 O ATOM 0 H GLY A 43 4.435 6.619 -6.005 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.712 8.797 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.015 9.446 -6.827 1.00 0.00 H new ATOM 615 N ALA A 44 2.012 6.903 -6.815 1.00 0.00 N ATOM 616 CA ALA A 44 0.698 6.420 -7.201 1.00 0.00 C ATOM 617 C ALA A 44 -0.271 6.598 -6.030 1.00 0.00 C ATOM 618 O ALA A 44 0.099 6.382 -4.876 1.00 0.00 O ATOM 619 CB ALA A 44 0.802 4.963 -7.655 1.00 0.00 C ATOM 0 H ALA A 44 2.702 6.171 -6.643 1.00 0.00 H new ATOM 0 HA ALA A 44 0.310 6.996 -8.041 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.184 4.601 -7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.478 4.895 -8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.186 4.354 -6.837 1.00 0.00 H new ATOM 625 N PRO A 45 -1.523 6.999 -6.375 1.00 0.00 N ATOM 626 CA PRO A 45 -2.547 7.208 -5.365 1.00 0.00 C ATOM 627 C PRO A 45 -3.082 5.874 -4.842 1.00 0.00 C ATOM 628 O PRO A 45 -3.337 4.956 -5.620 1.00 0.00 O ATOM 629 CB PRO A 45 -3.612 8.046 -6.053 1.00 0.00 C ATOM 630 CG PRO A 45 -3.372 7.884 -7.545 1.00 0.00 C ATOM 631 CD PRO A 45 -1.996 7.264 -7.731 1.00 0.00 C ATOM 0 HA PRO A 45 -2.167 7.718 -4.480 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.612 7.708 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.537 9.092 -5.757 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.140 7.250 -7.989 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.427 8.850 -8.048 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.051 6.347 -8.318 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.325 7.941 -8.259 1.00 0.00 H new ATOM 639 N LYS A 46 -3.235 5.809 -3.528 1.00 0.00 N ATOM 640 CA LYS A 46 -3.735 4.602 -2.892 1.00 0.00 C ATOM 641 C LYS A 46 -4.978 4.114 -3.638 1.00 0.00 C ATOM 642 O LYS A 46 -5.312 2.931 -3.590 1.00 0.00 O ATOM 643 CB LYS A 46 -3.968 4.840 -1.399 1.00 0.00 C ATOM 644 CG LYS A 46 -5.248 5.646 -1.166 1.00 0.00 C ATOM 645 CD LYS A 46 -6.351 4.764 -0.574 1.00 0.00 C ATOM 646 CE LYS A 46 -6.324 4.805 0.955 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.699 6.151 1.444 1.00 0.00 N ATOM 0 H LYS A 46 -3.022 6.572 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.994 3.805 -2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.037 3.883 -0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.117 5.372 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.041 6.477 -0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.588 6.076 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.323 5.101 -0.933 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.223 3.737 -0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.012 4.061 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.328 4.545 1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.004 6.087 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.879 6.787 1.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.478 6.526 0.865 1.00 0.00 H new ATOM 660 N SER A 47 -5.630 5.050 -4.312 1.00 0.00 N ATOM 661 CA SER A 47 -6.829 4.731 -5.068 1.00 0.00 C ATOM 662 C SER A 47 -6.513 3.675 -6.129 1.00 0.00 C ATOM 663 O SER A 47 -7.409 2.978 -6.602 1.00 0.00 O ATOM 664 CB SER A 47 -7.417 5.982 -5.723 1.00 0.00 C ATOM 665 OG SER A 47 -8.838 5.924 -5.805 1.00 0.00 O ATOM 0 H SER A 47 -5.350 6.030 -4.350 1.00 0.00 H new ATOM 0 HA SER A 47 -7.572 4.332 -4.378 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.123 6.863 -5.152 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.001 6.097 -6.724 1.00 0.00 H new ATOM 0 HG SER A 47 -9.175 6.741 -6.228 1.00 0.00 H new ATOM 671 N GLU A 48 -5.236 3.590 -6.471 1.00 0.00 N ATOM 672 CA GLU A 48 -4.790 2.631 -7.467 1.00 0.00 C ATOM 673 C GLU A 48 -4.424 1.303 -6.800 1.00 0.00 C ATOM 674 O GLU A 48 -4.876 0.243 -7.229 1.00 0.00 O ATOM 675 CB GLU A 48 -3.613 3.183 -8.273 1.00 0.00 C ATOM 676 CG GLU A 48 -3.951 4.550 -8.871 1.00 0.00 C ATOM 677 CD GLU A 48 -2.971 4.918 -9.987 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.094 4.112 -10.333 1.00 0.00 O ATOM 679 OE2 GLU A 48 -3.144 6.088 -10.502 1.00 0.00 O ATOM 0 H GLU A 48 -4.496 4.170 -6.076 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.610 2.452 -8.162 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.737 3.270 -7.631 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.356 2.487 -9.071 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.967 4.538 -9.264 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.921 5.310 -8.090 1.00 0.00 H new ATOM 687 N PHE A 49 -3.608 1.406 -5.761 1.00 0.00 N ATOM 688 CA PHE A 49 -3.175 0.227 -5.030 1.00 0.00 C ATOM 689 C PHE A 49 -4.291 -0.818 -4.965 1.00 0.00 C ATOM 690 O PHE A 49 -5.448 -0.481 -4.720 1.00 0.00 O ATOM 691 CB PHE A 49 -2.836 0.681 -3.609 1.00 0.00 C ATOM 692 CG PHE A 49 -1.340 0.654 -3.288 1.00 0.00 C ATOM 693 CD1 PHE A 49 -0.684 -0.534 -3.205 1.00 0.00 C ATOM 694 CD2 PHE A 49 -0.667 1.818 -3.085 1.00 0.00 C ATOM 695 CE1 PHE A 49 0.704 -0.559 -2.907 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.721 1.793 -2.787 1.00 0.00 C ATOM 697 CZ PHE A 49 1.378 0.605 -2.704 1.00 0.00 C ATOM 0 H PHE A 49 -3.235 2.288 -5.408 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.318 -0.225 -5.528 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -3.210 1.694 -3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.361 0.042 -2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -1.219 -1.459 -3.366 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.188 2.762 -3.150 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.225 -1.503 -2.841 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.255 2.718 -2.626 1.00 0.00 H new ATOM 0 HZ PHE A 49 2.434 0.586 -2.477 1.00 0.00 H new ATOM 707 N GLU A 50 -3.904 -2.065 -5.190 1.00 0.00 N ATOM 708 CA GLU A 50 -4.857 -3.162 -5.160 1.00 0.00 C ATOM 709 C GLU A 50 -4.292 -4.334 -4.356 1.00 0.00 C ATOM 710 O GLU A 50 -3.078 -4.456 -4.198 1.00 0.00 O ATOM 711 CB GLU A 50 -5.233 -3.599 -6.577 1.00 0.00 C ATOM 712 CG GLU A 50 -4.083 -4.361 -7.239 1.00 0.00 C ATOM 713 CD GLU A 50 -4.492 -4.881 -8.619 1.00 0.00 C ATOM 714 OE1 GLU A 50 -4.307 -4.180 -9.625 1.00 0.00 O ATOM 715 OE2 GLU A 50 -5.019 -6.058 -8.624 1.00 0.00 O ATOM 0 H GLU A 50 -2.943 -2.340 -5.394 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.766 -2.815 -4.669 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.121 -4.231 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.487 -2.724 -7.176 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.216 -3.707 -7.335 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.783 -5.196 -6.606 1.00 0.00 H new ATOM 723 N ALA A 51 -5.199 -5.168 -3.869 1.00 0.00 N ATOM 724 CA ALA A 51 -4.807 -6.326 -3.085 1.00 0.00 C ATOM 725 C ALA A 51 -4.656 -7.535 -4.010 1.00 0.00 C ATOM 726 O ALA A 51 -5.643 -8.048 -4.534 1.00 0.00 O ATOM 727 CB ALA A 51 -5.835 -6.565 -1.977 1.00 0.00 C ATOM 0 H ALA A 51 -6.205 -5.064 -4.003 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.844 -6.156 -2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.541 -7.434 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.883 -5.689 -1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.814 -6.743 -2.421 1.00 0.00 H new ATOM 733 N ALA A 52 -3.411 -7.956 -4.183 1.00 0.00 N ATOM 734 CA ALA A 52 -3.118 -9.095 -5.036 1.00 0.00 C ATOM 735 C ALA A 52 -3.781 -10.345 -4.455 1.00 0.00 C ATOM 736 O ALA A 52 -3.178 -11.057 -3.653 1.00 0.00 O ATOM 737 CB ALA A 52 -1.602 -9.250 -5.176 1.00 0.00 C ATOM 0 H ALA A 52 -2.594 -7.528 -3.747 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.524 -8.941 -6.036 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.381 -10.104 -5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.183 -8.347 -5.620 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.160 -9.410 -4.192 1.00 0.00 H new TER 743 ALA A 52 HETATM 744 NI NI A 53 3.961 2.993 -7.250 1.00 0.00 NI