USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 20 THR OG1 : rot -5:sc= -2.52! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -109:sc= -2.16! (180deg=-4.33!) USER MOD Set 1.3: A 29 ASN : amide:sc= -6.88! C(o=-12!,f=-32!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= 0.283 K(o=0.53,f=-16!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 179:sc= 0.249! (180deg=-0.954!) USER MOD Single : A 1 GLY N :NH3+ -137:sc= -2.96! (180deg=-5.38!) USER MOD Single : A 2 SER OG : rot 53:sc= -1.18! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0071 (180deg=-0.192) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -121:sc= -0.48! (180deg=-3.64!) USER MOD Single : A 23 ASN : amide:sc= -4.58! C(o=-4.6!,f=-3.6!) USER MOD Single : A 32 LYS NZ :NH3+ -144:sc= -3.7! (180deg=-12.6!) USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= -1.99! (180deg=-8.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.267 7.896 1.509 1.00 1.07 N ATOM 2 CA GLY A 1 12.349 8.294 0.560 1.00 1.31 C ATOM 3 C GLY A 1 11.733 8.675 -0.783 1.00 1.21 C ATOM 4 O GLY A 1 12.013 9.744 -1.321 1.00 1.42 O ATOM 0 H1 GLY A 1 11.452 8.315 2.442 1.00 1.07 H new ATOM 0 H2 GLY A 1 10.351 8.235 1.153 1.00 1.07 H new ATOM 0 H3 GLY A 1 11.243 6.860 1.594 1.00 1.07 H new ATOM 0 HA2 GLY A 1 12.912 9.135 0.966 1.00 1.31 H new ATOM 0 HA3 GLY A 1 13.053 7.472 0.429 1.00 1.31 H new ATOM 10 N SER A 2 10.889 7.793 -1.314 1.00 0.97 N ATOM 11 CA SER A 2 10.226 8.044 -2.595 1.00 0.92 C ATOM 12 C SER A 2 8.765 8.440 -2.378 1.00 0.76 C ATOM 13 O SER A 2 8.410 9.002 -1.341 1.00 0.82 O ATOM 14 CB SER A 2 10.295 6.789 -3.472 1.00 0.96 C ATOM 15 OG SER A 2 9.438 6.950 -4.603 1.00 1.02 O ATOM 0 H SER A 2 10.648 6.902 -0.881 1.00 0.97 H new ATOM 0 HA SER A 2 10.740 8.865 -3.094 1.00 0.92 H new ATOM 0 HB2 SER A 2 11.320 6.618 -3.801 1.00 0.96 H new ATOM 0 HB3 SER A 2 9.995 5.913 -2.897 1.00 0.96 H new ATOM 0 HG SER A 2 9.654 7.790 -5.060 1.00 1.02 H new ATOM 21 N VAL A 3 7.925 8.139 -3.358 1.00 0.69 N ATOM 22 CA VAL A 3 6.503 8.460 -3.269 1.00 0.63 C ATOM 23 C VAL A 3 5.774 7.421 -2.417 1.00 0.47 C ATOM 24 O VAL A 3 5.832 6.223 -2.697 1.00 0.46 O ATOM 25 CB VAL A 3 5.884 8.514 -4.671 1.00 0.73 C ATOM 26 CG1 VAL A 3 6.200 9.864 -5.319 1.00 1.04 C ATOM 27 CG2 VAL A 3 6.460 7.392 -5.539 1.00 0.86 C ATOM 0 H VAL A 3 8.200 7.674 -4.223 1.00 0.69 H new ATOM 0 HA VAL A 3 6.398 9.437 -2.797 1.00 0.63 H new ATOM 0 HB VAL A 3 4.804 8.389 -4.588 1.00 0.73 H new ATOM 0 HG11 VAL A 3 5.760 9.901 -6.315 1.00 1.04 H new ATOM 0 HG12 VAL A 3 5.785 10.666 -4.709 1.00 1.04 H new ATOM 0 HG13 VAL A 3 7.280 9.987 -5.395 1.00 1.04 H new ATOM 0 HG21 VAL A 3 6.016 7.437 -6.533 1.00 0.86 H new ATOM 0 HG22 VAL A 3 7.540 7.512 -5.619 1.00 0.86 H new ATOM 0 HG23 VAL A 3 6.234 6.428 -5.084 1.00 0.86 H new ATOM 37 N GLY A 4 5.094 7.892 -1.374 1.00 0.46 N ATOM 38 CA GLY A 4 4.356 7.011 -0.463 1.00 0.43 C ATOM 39 C GLY A 4 3.834 5.757 -1.161 1.00 0.30 C ATOM 40 O GLY A 4 4.099 4.643 -0.720 1.00 0.30 O ATOM 0 H GLY A 4 5.037 8.882 -1.136 1.00 0.46 H new ATOM 0 HA2 GLY A 4 5.006 6.720 0.362 1.00 0.43 H new ATOM 0 HA3 GLY A 4 3.518 7.559 -0.032 1.00 0.43 H new ATOM 44 N CYS A 5 3.084 5.941 -2.243 1.00 0.29 N ATOM 45 CA CYS A 5 2.519 4.812 -2.979 1.00 0.26 C ATOM 46 C CYS A 5 3.590 3.799 -3.377 1.00 0.25 C ATOM 47 O CYS A 5 3.290 2.624 -3.566 1.00 0.31 O ATOM 48 CB CYS A 5 1.796 5.308 -4.233 1.00 0.32 C ATOM 49 SG CYS A 5 0.562 6.553 -3.780 1.00 0.31 S ATOM 0 H CYS A 5 2.853 6.856 -2.629 1.00 0.29 H new ATOM 0 HA CYS A 5 1.811 4.314 -2.316 1.00 0.26 H new ATOM 0 HB2 CYS A 5 2.515 5.733 -4.933 1.00 0.32 H new ATOM 0 HB3 CYS A 5 1.313 4.472 -4.740 1.00 0.32 H new ATOM 54 N ALA A 6 4.834 4.249 -3.490 1.00 0.27 N ATOM 55 CA ALA A 6 5.930 3.352 -3.842 1.00 0.33 C ATOM 56 C ALA A 6 6.511 2.751 -2.569 1.00 0.28 C ATOM 57 O ALA A 6 6.770 1.547 -2.482 1.00 0.36 O ATOM 58 CB ALA A 6 7.013 4.121 -4.601 1.00 0.43 C ATOM 0 H ALA A 6 5.108 5.221 -3.345 1.00 0.27 H new ATOM 0 HA ALA A 6 5.556 2.554 -4.484 1.00 0.33 H new ATOM 0 HB1 ALA A 6 7.827 3.444 -4.860 1.00 0.43 H new ATOM 0 HB2 ALA A 6 6.589 4.543 -5.512 1.00 0.43 H new ATOM 0 HB3 ALA A 6 7.396 4.925 -3.973 1.00 0.43 H new ATOM 64 N GLU A 7 6.685 3.604 -1.572 1.00 0.26 N ATOM 65 CA GLU A 7 7.206 3.168 -0.287 1.00 0.30 C ATOM 66 C GLU A 7 6.179 2.281 0.409 1.00 0.32 C ATOM 67 O GLU A 7 6.526 1.312 1.083 1.00 0.46 O ATOM 68 CB GLU A 7 7.520 4.383 0.585 1.00 0.38 C ATOM 69 CG GLU A 7 8.302 5.404 -0.245 1.00 0.48 C ATOM 70 CD GLU A 7 9.346 6.091 0.616 1.00 0.64 C ATOM 71 OE1 GLU A 7 8.970 6.761 1.559 1.00 0.95 O ATOM 72 OE2 GLU A 7 10.519 5.956 0.311 1.00 0.91 O ATOM 0 H GLU A 7 6.473 4.600 -1.628 1.00 0.26 H new ATOM 0 HA GLU A 7 8.122 2.599 -0.445 1.00 0.30 H new ATOM 0 HB2 GLU A 7 6.597 4.828 0.957 1.00 0.38 H new ATOM 0 HB3 GLU A 7 8.102 4.081 1.456 1.00 0.38 H new ATOM 0 HG2 GLU A 7 8.784 4.906 -1.086 1.00 0.48 H new ATOM 0 HG3 GLU A 7 7.619 6.144 -0.661 1.00 0.48 H new ATOM 79 N CYS A 8 4.907 2.627 0.229 1.00 0.27 N ATOM 80 CA CYS A 8 3.816 1.873 0.832 1.00 0.32 C ATOM 81 C CYS A 8 4.008 0.373 0.623 1.00 0.36 C ATOM 82 O CYS A 8 4.132 -0.378 1.590 1.00 0.44 O ATOM 83 CB CYS A 8 2.470 2.331 0.268 1.00 0.33 C ATOM 84 SG CYS A 8 1.458 2.911 1.640 1.00 0.42 S ATOM 0 H CYS A 8 4.608 3.426 -0.330 1.00 0.27 H new ATOM 0 HA CYS A 8 3.822 2.066 1.905 1.00 0.32 H new ATOM 0 HB2 CYS A 8 2.614 3.127 -0.462 1.00 0.33 H new ATOM 0 HB3 CYS A 8 1.975 1.510 -0.250 1.00 0.33 H new ATOM 89 N PRO A 9 4.061 -0.076 -0.608 1.00 0.35 N ATOM 90 CA PRO A 9 4.278 -1.517 -0.907 1.00 0.44 C ATOM 91 C PRO A 9 5.637 -1.963 -0.377 1.00 0.46 C ATOM 92 O PRO A 9 5.783 -3.072 0.142 1.00 0.51 O ATOM 93 CB PRO A 9 4.202 -1.613 -2.437 1.00 0.47 C ATOM 94 CG PRO A 9 4.373 -0.219 -2.945 1.00 0.39 C ATOM 95 CD PRO A 9 3.927 0.726 -1.829 1.00 0.32 C ATOM 0 HA PRO A 9 3.542 -2.166 -0.433 1.00 0.44 H new ATOM 0 HB2 PRO A 9 4.981 -2.269 -2.826 1.00 0.47 H new ATOM 0 HB3 PRO A 9 3.246 -2.030 -2.755 1.00 0.47 H new ATOM 0 HG2 PRO A 9 5.413 -0.032 -3.215 1.00 0.39 H new ATOM 0 HG3 PRO A 9 3.777 -0.061 -3.844 1.00 0.39 H new ATOM 0 HD2 PRO A 9 4.550 1.619 -1.790 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.900 1.060 -1.976 1.00 0.32 H new ATOM 103 N MET A 10 6.622 -1.070 -0.480 1.00 0.46 N ATOM 104 CA MET A 10 7.959 -1.359 0.026 1.00 0.51 C ATOM 105 C MET A 10 7.899 -1.536 1.541 1.00 0.53 C ATOM 106 O MET A 10 8.608 -2.364 2.109 1.00 0.60 O ATOM 107 CB MET A 10 8.915 -0.217 -0.333 1.00 0.59 C ATOM 108 CG MET A 10 9.479 -0.437 -1.739 1.00 0.70 C ATOM 109 SD MET A 10 11.286 -0.320 -1.684 1.00 1.42 S ATOM 110 CE MET A 10 11.574 -0.372 -3.469 1.00 2.02 C ATOM 0 H MET A 10 6.518 -0.149 -0.906 1.00 0.46 H new ATOM 0 HA MET A 10 8.328 -2.278 -0.430 1.00 0.51 H new ATOM 0 HB2 MET A 10 8.390 0.737 -0.287 1.00 0.59 H new ATOM 0 HB3 MET A 10 9.728 -0.169 0.392 1.00 0.59 H new ATOM 0 HG2 MET A 10 9.178 -1.415 -2.115 1.00 0.70 H new ATOM 0 HG3 MET A 10 9.076 0.307 -2.426 1.00 0.70 H new ATOM 0 HE1 MET A 10 12.644 -0.312 -3.667 1.00 2.02 H new ATOM 0 HE2 MET A 10 11.182 -1.305 -3.874 1.00 2.02 H new ATOM 0 HE3 MET A 10 11.069 0.470 -3.944 1.00 2.02 H new ATOM 120 N HIS A 11 7.024 -0.764 2.185 1.00 0.53 N ATOM 121 CA HIS A 11 6.853 -0.857 3.635 1.00 0.58 C ATOM 122 C HIS A 11 5.895 -2.001 3.977 1.00 0.50 C ATOM 123 O HIS A 11 5.324 -2.049 5.069 1.00 0.54 O ATOM 124 CB HIS A 11 6.308 0.464 4.195 1.00 0.70 C ATOM 125 CG HIS A 11 6.911 0.728 5.552 1.00 0.96 C ATOM 126 ND1 HIS A 11 7.156 -0.287 6.468 1.00 1.05 N ATOM 127 CD2 HIS A 11 7.322 1.887 6.162 1.00 1.59 C ATOM 128 CE1 HIS A 11 7.691 0.277 7.566 1.00 1.28 C ATOM 129 NE2 HIS A 11 7.813 1.601 7.433 1.00 1.66 N ATOM 0 H HIS A 11 6.427 -0.073 1.731 1.00 0.53 H new ATOM 0 HA HIS A 11 7.824 -1.056 4.088 1.00 0.58 H new ATOM 0 HB2 HIS A 11 6.544 1.283 3.516 1.00 0.70 H new ATOM 0 HB3 HIS A 11 5.222 0.417 4.272 1.00 0.70 H new ATOM 0 HD2 HIS A 11 7.272 2.872 5.722 1.00 1.59 H new ATOM 0 HE1 HIS A 11 7.986 -0.273 8.447 1.00 1.28 H new ATOM 0 HE2 HIS A 11 8.186 2.261 8.116 1.00 1.66 H new ATOM 137 N CYS A 12 5.735 -2.929 3.039 1.00 0.42 N ATOM 138 CA CYS A 12 4.858 -4.081 3.237 1.00 0.36 C ATOM 139 C CYS A 12 5.679 -5.298 3.650 1.00 0.33 C ATOM 140 O CYS A 12 6.825 -5.455 3.234 1.00 0.36 O ATOM 141 CB CYS A 12 4.064 -4.388 1.971 1.00 0.33 C ATOM 142 SG CYS A 12 2.374 -4.850 2.429 1.00 0.30 S ATOM 0 H CYS A 12 6.201 -2.907 2.132 1.00 0.42 H new ATOM 0 HA CYS A 12 4.151 -3.840 4.031 1.00 0.36 H new ATOM 0 HB2 CYS A 12 4.051 -3.518 1.315 1.00 0.33 H new ATOM 0 HB3 CYS A 12 4.538 -5.198 1.417 1.00 0.33 H new ATOM 147 N LYS A 13 5.104 -6.130 4.507 1.00 0.36 N ATOM 148 CA LYS A 13 5.812 -7.305 5.015 1.00 0.40 C ATOM 149 C LYS A 13 5.457 -8.586 4.241 1.00 0.42 C ATOM 150 O LYS A 13 4.309 -8.806 3.851 1.00 0.42 O ATOM 151 CB LYS A 13 5.484 -7.475 6.503 1.00 0.51 C ATOM 152 CG LYS A 13 6.310 -6.476 7.333 1.00 0.54 C ATOM 153 CD LYS A 13 5.652 -5.082 7.307 1.00 0.56 C ATOM 154 CE LYS A 13 6.720 -4.007 7.064 1.00 0.61 C ATOM 155 NZ LYS A 13 6.092 -2.651 7.132 1.00 0.61 N ATOM 0 H LYS A 13 4.156 -6.018 4.865 1.00 0.36 H new ATOM 0 HA LYS A 13 6.881 -7.143 4.877 1.00 0.40 H new ATOM 0 HB2 LYS A 13 4.420 -7.311 6.672 1.00 0.51 H new ATOM 0 HB3 LYS A 13 5.703 -8.495 6.820 1.00 0.51 H new ATOM 0 HG2 LYS A 13 6.391 -6.828 8.362 1.00 0.54 H new ATOM 0 HG3 LYS A 13 7.323 -6.414 6.936 1.00 0.54 H new ATOM 0 HD2 LYS A 13 4.897 -5.041 6.522 1.00 0.56 H new ATOM 0 HD3 LYS A 13 5.141 -4.893 8.251 1.00 0.56 H new ATOM 0 HE2 LYS A 13 7.511 -4.090 7.810 1.00 0.61 H new ATOM 0 HE3 LYS A 13 7.184 -4.155 6.089 1.00 0.61 H new ATOM 0 HZ1 LYS A 13 6.820 -1.923 6.984 1.00 0.61 H new ATOM 0 HZ2 LYS A 13 5.364 -2.568 6.394 1.00 0.61 H new ATOM 0 HZ3 LYS A 13 5.654 -2.518 8.066 1.00 0.61 H new ATOM 169 N GLY A 14 6.484 -9.413 4.020 1.00 0.49 N ATOM 170 CA GLY A 14 6.355 -10.681 3.284 1.00 0.57 C ATOM 171 C GLY A 14 5.069 -11.442 3.609 1.00 0.60 C ATOM 172 O GLY A 14 4.618 -11.470 4.752 1.00 0.64 O ATOM 0 H GLY A 14 7.432 -9.224 4.346 1.00 0.49 H new ATOM 0 HA2 GLY A 14 6.387 -10.477 2.214 1.00 0.57 H new ATOM 0 HA3 GLY A 14 7.212 -11.315 3.513 1.00 0.57 H new ATOM 176 N LYS A 15 4.502 -12.063 2.573 1.00 0.65 N ATOM 177 CA LYS A 15 3.266 -12.850 2.695 1.00 0.72 C ATOM 178 C LYS A 15 2.036 -11.963 2.501 1.00 0.63 C ATOM 179 O LYS A 15 0.957 -12.452 2.163 1.00 0.69 O ATOM 180 CB LYS A 15 3.202 -13.555 4.062 1.00 0.82 C ATOM 181 CG LYS A 15 2.488 -14.899 3.931 1.00 0.99 C ATOM 182 CD LYS A 15 1.564 -15.111 5.140 1.00 1.60 C ATOM 183 CE LYS A 15 0.844 -16.458 5.019 1.00 2.28 C ATOM 184 NZ LYS A 15 -0.166 -16.377 3.924 1.00 2.92 N ATOM 0 H LYS A 15 4.883 -12.037 1.627 1.00 0.65 H new ATOM 0 HA LYS A 15 3.272 -13.609 1.912 1.00 0.72 H new ATOM 0 HB2 LYS A 15 4.210 -13.707 4.448 1.00 0.82 H new ATOM 0 HB3 LYS A 15 2.677 -12.925 4.780 1.00 0.82 H new ATOM 0 HG2 LYS A 15 1.908 -14.926 3.008 1.00 0.99 H new ATOM 0 HG3 LYS A 15 3.218 -15.706 3.872 1.00 0.99 H new ATOM 0 HD2 LYS A 15 2.145 -15.081 6.062 1.00 1.60 H new ATOM 0 HD3 LYS A 15 0.834 -14.303 5.197 1.00 1.60 H new ATOM 0 HE2 LYS A 15 1.562 -17.251 4.810 1.00 2.28 H new ATOM 0 HE3 LYS A 15 0.357 -16.710 5.961 1.00 2.28 H new ATOM 0 HZ1 LYS A 15 -0.824 -17.179 3.998 1.00 2.92 H new ATOM 0 HZ2 LYS A 15 -0.696 -15.486 4.006 1.00 2.92 H new ATOM 0 HZ3 LYS A 15 0.317 -16.410 3.003 1.00 2.92 H new ATOM 198 N MET A 16 2.210 -10.660 2.707 1.00 0.52 N ATOM 199 CA MET A 16 1.112 -9.709 2.542 1.00 0.47 C ATOM 200 C MET A 16 1.610 -8.411 1.905 1.00 0.38 C ATOM 201 O MET A 16 2.154 -7.553 2.597 1.00 0.40 O ATOM 202 CB MET A 16 0.498 -9.399 3.913 1.00 0.56 C ATOM 203 CG MET A 16 -0.270 -10.618 4.431 1.00 0.80 C ATOM 204 SD MET A 16 -1.795 -10.069 5.233 1.00 1.39 S ATOM 205 CE MET A 16 -1.776 -11.258 6.595 1.00 2.03 C ATOM 0 H MET A 16 3.096 -10.239 2.987 1.00 0.52 H new ATOM 0 HA MET A 16 0.362 -10.153 1.888 1.00 0.47 H new ATOM 0 HB2 MET A 16 1.283 -9.127 4.619 1.00 0.56 H new ATOM 0 HB3 MET A 16 -0.172 -8.543 3.835 1.00 0.56 H new ATOM 0 HG2 MET A 16 -0.502 -11.293 3.607 1.00 0.80 H new ATOM 0 HG3 MET A 16 0.345 -11.176 5.137 1.00 0.80 H new ATOM 0 HE1 MET A 16 -2.647 -11.097 7.230 1.00 2.03 H new ATOM 0 HE2 MET A 16 -1.801 -12.271 6.194 1.00 2.03 H new ATOM 0 HE3 MET A 16 -0.868 -11.123 7.183 1.00 2.03 H new ATOM 215 N ALA A 17 1.420 -8.256 0.594 1.00 0.34 N ATOM 216 CA ALA A 17 1.868 -7.032 -0.080 1.00 0.32 C ATOM 217 C ALA A 17 0.876 -6.550 -1.133 1.00 0.29 C ATOM 218 O ALA A 17 0.638 -7.209 -2.153 1.00 0.32 O ATOM 219 CB ALA A 17 3.223 -7.250 -0.736 1.00 0.45 C ATOM 0 H ALA A 17 0.971 -8.943 -0.012 1.00 0.34 H new ATOM 0 HA ALA A 17 1.944 -6.264 0.690 1.00 0.32 H new ATOM 0 HB1 ALA A 17 3.540 -6.332 -1.231 1.00 0.45 H new ATOM 0 HB2 ALA A 17 3.955 -7.524 0.024 1.00 0.45 H new ATOM 0 HB3 ALA A 17 3.147 -8.051 -1.471 1.00 0.45 H new ATOM 225 N LYS A 18 0.307 -5.390 -0.868 1.00 0.26 N ATOM 226 CA LYS A 18 -0.661 -4.765 -1.770 1.00 0.26 C ATOM 227 C LYS A 18 -0.790 -3.279 -1.429 1.00 0.26 C ATOM 228 O LYS A 18 -1.307 -2.922 -0.367 1.00 0.32 O ATOM 229 CB LYS A 18 -2.032 -5.450 -1.681 1.00 0.33 C ATOM 230 CG LYS A 18 -2.186 -6.195 -0.347 1.00 0.36 C ATOM 231 CD LYS A 18 -1.795 -7.683 -0.488 1.00 0.39 C ATOM 232 CE LYS A 18 -2.353 -8.277 -1.789 1.00 0.45 C ATOM 233 NZ LYS A 18 -1.288 -8.258 -2.840 1.00 0.46 N ATOM 0 H LYS A 18 0.497 -4.849 -0.024 1.00 0.26 H new ATOM 0 HA LYS A 18 -0.301 -4.877 -2.793 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -2.822 -4.706 -1.780 1.00 0.33 H new ATOM 0 HB3 LYS A 18 -2.148 -6.150 -2.509 1.00 0.33 H new ATOM 0 HG2 LYS A 18 -1.561 -5.722 0.410 1.00 0.36 H new ATOM 0 HG3 LYS A 18 -3.217 -6.119 -0.002 1.00 0.36 H new ATOM 0 HD2 LYS A 18 -0.709 -7.780 -0.476 1.00 0.39 H new ATOM 0 HD3 LYS A 18 -2.175 -8.245 0.365 1.00 0.39 H new ATOM 0 HE2 LYS A 18 -2.693 -9.298 -1.619 1.00 0.45 H new ATOM 0 HE3 LYS A 18 -3.218 -7.704 -2.122 1.00 0.45 H new ATOM 0 HZ1 LYS A 18 -1.613 -7.698 -3.654 1.00 0.46 H new ATOM 0 HZ2 LYS A 18 -0.423 -7.832 -2.450 1.00 0.46 H new ATOM 0 HZ3 LYS A 18 -1.086 -9.231 -3.147 1.00 0.46 H new ATOM 247 N PRO A 19 -0.305 -2.418 -2.287 1.00 0.27 N ATOM 248 CA PRO A 19 -0.337 -0.946 -2.052 1.00 0.33 C ATOM 249 C PRO A 19 -1.706 -0.307 -2.278 1.00 0.27 C ATOM 250 O PRO A 19 -2.350 -0.526 -3.307 1.00 0.33 O ATOM 251 CB PRO A 19 0.682 -0.411 -3.057 1.00 0.45 C ATOM 252 CG PRO A 19 0.653 -1.382 -4.189 1.00 0.44 C ATOM 253 CD PRO A 19 0.328 -2.748 -3.579 1.00 0.35 C ATOM 0 HA PRO A 19 -0.113 -0.710 -1.012 1.00 0.33 H new ATOM 0 HB2 PRO A 19 0.418 0.592 -3.391 1.00 0.45 H new ATOM 0 HB3 PRO A 19 1.677 -0.349 -2.616 1.00 0.45 H new ATOM 0 HG2 PRO A 19 -0.098 -1.097 -4.926 1.00 0.44 H new ATOM 0 HG3 PRO A 19 1.613 -1.406 -4.705 1.00 0.44 H new ATOM 0 HD2 PRO A 19 -0.344 -3.321 -4.218 1.00 0.35 H new ATOM 0 HD3 PRO A 19 1.227 -3.348 -3.442 1.00 0.35 H new ATOM 261 N THR A 20 -2.125 0.505 -1.311 1.00 0.25 N ATOM 262 CA THR A 20 -3.392 1.217 -1.400 1.00 0.21 C ATOM 263 C THR A 20 -3.153 2.705 -1.203 1.00 0.20 C ATOM 264 O THR A 20 -2.753 3.139 -0.119 1.00 0.27 O ATOM 265 CB THR A 20 -4.385 0.733 -0.341 1.00 0.25 C ATOM 266 OG1 THR A 20 -3.871 1.011 0.955 1.00 0.28 O ATOM 267 CG2 THR A 20 -4.618 -0.769 -0.488 1.00 0.32 C ATOM 0 H THR A 20 -1.602 0.685 -0.454 1.00 0.25 H new ATOM 0 HA THR A 20 -3.815 1.023 -2.386 1.00 0.21 H new ATOM 0 HB THR A 20 -5.333 1.254 -0.477 1.00 0.25 H new ATOM 0 HG1 THR A 20 -2.964 1.375 0.876 1.00 0.28 H new ATOM 0 HG21 THR A 20 -5.326 -1.103 0.270 1.00 0.32 H new ATOM 0 HG22 THR A 20 -5.021 -0.979 -1.479 1.00 0.32 H new ATOM 0 HG23 THR A 20 -3.673 -1.298 -0.361 1.00 0.32 H new ATOM 275 N CYS A 21 -3.394 3.478 -2.248 1.00 0.17 N ATOM 276 CA CYS A 21 -3.211 4.924 -2.183 1.00 0.19 C ATOM 277 C CYS A 21 -4.551 5.613 -2.393 1.00 0.21 C ATOM 278 O CYS A 21 -5.140 5.535 -3.473 1.00 0.26 O ATOM 279 CB CYS A 21 -2.194 5.384 -3.229 1.00 0.22 C ATOM 280 SG CYS A 21 -0.597 5.629 -2.409 1.00 0.24 S ATOM 0 H CYS A 21 -3.716 3.132 -3.152 1.00 0.17 H new ATOM 0 HA CYS A 21 -2.824 5.193 -1.200 1.00 0.19 H new ATOM 0 HB2 CYS A 21 -2.103 4.641 -4.021 1.00 0.22 H new ATOM 0 HB3 CYS A 21 -2.525 6.311 -3.698 1.00 0.22 H new ATOM 285 N GLU A 22 -5.038 6.268 -1.345 1.00 0.23 N ATOM 286 CA GLU A 22 -6.308 6.941 -1.399 1.00 0.28 C ATOM 287 C GLU A 22 -6.226 8.267 -0.653 1.00 0.32 C ATOM 288 O GLU A 22 -5.753 8.342 0.478 1.00 0.39 O ATOM 289 CB GLU A 22 -7.406 6.041 -0.798 1.00 0.32 C ATOM 290 CG GLU A 22 -6.851 5.223 0.386 1.00 0.31 C ATOM 291 CD GLU A 22 -6.591 3.770 -0.029 1.00 0.26 C ATOM 292 OE1 GLU A 22 -5.899 3.565 -1.007 1.00 0.35 O ATOM 293 OE2 GLU A 22 -7.080 2.875 0.651 1.00 0.32 O ATOM 0 H GLU A 22 -4.560 6.341 -0.447 1.00 0.23 H new ATOM 0 HA GLU A 22 -6.563 7.147 -2.439 1.00 0.28 H new ATOM 0 HB2 GLU A 22 -8.243 6.654 -0.463 1.00 0.32 H new ATOM 0 HB3 GLU A 22 -7.791 5.367 -1.564 1.00 0.32 H new ATOM 0 HG2 GLU A 22 -5.926 5.675 0.744 1.00 0.31 H new ATOM 0 HG3 GLU A 22 -7.559 5.248 1.214 1.00 0.31 H new ATOM 300 N ASN A 23 -6.675 9.302 -1.329 1.00 0.38 N ATOM 301 CA ASN A 23 -6.673 10.672 -0.792 1.00 0.46 C ATOM 302 C ASN A 23 -5.334 11.024 -0.141 1.00 0.41 C ATOM 303 O ASN A 23 -5.287 11.502 0.993 1.00 0.47 O ATOM 304 CB ASN A 23 -7.823 10.872 0.213 1.00 0.59 C ATOM 305 CG ASN A 23 -8.151 9.578 0.946 1.00 0.66 C ATOM 306 OD1 ASN A 23 -7.691 9.361 2.064 1.00 0.80 O ATOM 307 ND2 ASN A 23 -8.940 8.708 0.391 1.00 0.77 N ATOM 0 H ASN A 23 -7.056 9.231 -2.272 1.00 0.38 H new ATOM 0 HA ASN A 23 -6.823 11.347 -1.635 1.00 0.46 H new ATOM 0 HB2 ASN A 23 -7.548 11.641 0.935 1.00 0.59 H new ATOM 0 HB3 ASN A 23 -8.709 11.229 -0.312 1.00 0.59 H new ATOM 0 HD21 ASN A 23 -9.176 7.847 0.884 1.00 0.77 H new ATOM 0 HD22 ASN A 23 -9.323 8.886 -0.537 1.00 0.77 H new ATOM 314 N GLU A 24 -4.253 10.796 -0.879 1.00 0.36 N ATOM 315 CA GLU A 24 -2.908 11.101 -0.393 1.00 0.37 C ATOM 316 C GLU A 24 -2.496 10.160 0.738 1.00 0.37 C ATOM 317 O GLU A 24 -1.395 10.270 1.279 1.00 0.45 O ATOM 318 CB GLU A 24 -2.825 12.563 0.073 1.00 0.45 C ATOM 319 CG GLU A 24 -3.397 13.491 -1.013 1.00 0.58 C ATOM 320 CD GLU A 24 -2.972 13.017 -2.402 1.00 0.65 C ATOM 321 OE1 GLU A 24 -1.878 13.360 -2.814 1.00 0.99 O ATOM 322 OE2 GLU A 24 -3.747 12.312 -3.028 1.00 1.08 O ATOM 0 H GLU A 24 -4.280 10.400 -1.819 1.00 0.36 H new ATOM 0 HA GLU A 24 -2.214 10.953 -1.221 1.00 0.37 H new ATOM 0 HB2 GLU A 24 -3.381 12.690 1.002 1.00 0.45 H new ATOM 0 HB3 GLU A 24 -1.789 12.829 0.282 1.00 0.45 H new ATOM 0 HG2 GLU A 24 -4.485 13.511 -0.946 1.00 0.58 H new ATOM 0 HG3 GLU A 24 -3.049 14.511 -0.848 1.00 0.58 H new ATOM 329 N VAL A 25 -3.377 9.225 1.083 1.00 0.34 N ATOM 330 CA VAL A 25 -3.081 8.262 2.138 1.00 0.38 C ATOM 331 C VAL A 25 -2.706 6.914 1.523 1.00 0.31 C ATOM 332 O VAL A 25 -3.541 6.250 0.902 1.00 0.37 O ATOM 333 CB VAL A 25 -4.297 8.090 3.059 1.00 0.47 C ATOM 334 CG1 VAL A 25 -3.952 7.119 4.189 1.00 0.50 C ATOM 335 CG2 VAL A 25 -4.681 9.443 3.663 1.00 0.68 C ATOM 0 H VAL A 25 -4.294 9.114 0.651 1.00 0.34 H new ATOM 0 HA VAL A 25 -2.243 8.635 2.726 1.00 0.38 H new ATOM 0 HB VAL A 25 -5.132 7.697 2.478 1.00 0.47 H new ATOM 0 HG11 VAL A 25 -4.817 6.998 4.842 1.00 0.50 H new ATOM 0 HG12 VAL A 25 -3.678 6.152 3.767 1.00 0.50 H new ATOM 0 HG13 VAL A 25 -3.115 7.514 4.765 1.00 0.50 H new ATOM 0 HG21 VAL A 25 -5.544 9.318 4.316 1.00 0.68 H new ATOM 0 HG22 VAL A 25 -3.843 9.835 4.240 1.00 0.68 H new ATOM 0 HG23 VAL A 25 -4.929 10.141 2.864 1.00 0.68 H new ATOM 345 N CYS A 26 -1.444 6.521 1.686 1.00 0.32 N ATOM 346 CA CYS A 26 -0.968 5.257 1.139 1.00 0.30 C ATOM 347 C CYS A 26 -0.850 4.197 2.232 1.00 0.31 C ATOM 348 O CYS A 26 -0.251 4.436 3.283 1.00 0.37 O ATOM 349 CB CYS A 26 0.394 5.453 0.471 1.00 0.36 C ATOM 350 SG CYS A 26 1.705 4.910 1.587 1.00 0.43 S ATOM 0 H CYS A 26 -0.738 7.058 2.190 1.00 0.32 H new ATOM 0 HA CYS A 26 -1.693 4.916 0.399 1.00 0.30 H new ATOM 0 HB2 CYS A 26 0.438 4.887 -0.459 1.00 0.36 H new ATOM 0 HB3 CYS A 26 0.535 6.502 0.213 1.00 0.36 H new ATOM 355 N LYS A 27 -1.428 3.025 1.978 1.00 0.28 N ATOM 356 CA LYS A 27 -1.384 1.926 2.946 1.00 0.31 C ATOM 357 C LYS A 27 -1.292 0.576 2.234 1.00 0.30 C ATOM 358 O LYS A 27 -1.651 0.458 1.060 1.00 0.31 O ATOM 359 CB LYS A 27 -2.646 1.932 3.822 1.00 0.32 C ATOM 360 CG LYS A 27 -3.191 3.357 3.963 1.00 0.30 C ATOM 361 CD LYS A 27 -4.182 3.644 2.830 1.00 0.32 C ATOM 362 CE LYS A 27 -5.486 2.893 3.091 1.00 0.35 C ATOM 363 NZ LYS A 27 -5.627 1.786 2.107 1.00 0.31 N ATOM 0 H LYS A 27 -1.930 2.810 1.116 1.00 0.28 H new ATOM 0 HA LYS A 27 -0.500 2.070 3.567 1.00 0.31 H new ATOM 0 HB2 LYS A 27 -3.406 1.287 3.381 1.00 0.32 H new ATOM 0 HB3 LYS A 27 -2.415 1.525 4.806 1.00 0.32 H new ATOM 0 HG2 LYS A 27 -3.683 3.475 4.928 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -2.371 4.075 3.933 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -4.374 4.715 2.763 1.00 0.32 H new ATOM 0 HD3 LYS A 27 -3.757 3.336 1.875 1.00 0.32 H new ATOM 0 HE2 LYS A 27 -5.492 2.495 4.106 1.00 0.35 H new ATOM 0 HE3 LYS A 27 -6.333 3.575 3.011 1.00 0.35 H new ATOM 0 HZ1 LYS A 27 -6.383 2.017 1.431 1.00 0.31 H new ATOM 0 HZ2 LYS A 27 -4.731 1.661 1.595 1.00 0.31 H new ATOM 0 HZ3 LYS A 27 -5.866 0.906 2.607 1.00 0.31 H new ATOM 377 N CYS A 28 -0.845 -0.444 2.957 1.00 0.31 N ATOM 378 CA CYS A 28 -0.751 -1.789 2.392 1.00 0.31 C ATOM 379 C CYS A 28 -1.975 -2.595 2.822 1.00 0.33 C ATOM 380 O CYS A 28 -1.999 -3.171 3.913 1.00 0.41 O ATOM 381 CB CYS A 28 0.533 -2.481 2.866 1.00 0.34 C ATOM 382 SG CYS A 28 1.210 -3.477 1.513 1.00 0.32 S ATOM 0 H CYS A 28 -0.543 -0.369 3.929 1.00 0.31 H new ATOM 0 HA CYS A 28 -0.719 -1.723 1.304 1.00 0.31 H new ATOM 0 HB2 CYS A 28 1.263 -1.738 3.187 1.00 0.34 H new ATOM 0 HB3 CYS A 28 0.322 -3.113 3.728 1.00 0.34 H new ATOM 387 N ASN A 29 -3.008 -2.605 1.982 1.00 0.29 N ATOM 388 CA ASN A 29 -4.247 -3.316 2.316 1.00 0.33 C ATOM 389 C ASN A 29 -4.827 -4.062 1.114 1.00 0.31 C ATOM 390 O ASN A 29 -4.814 -3.571 -0.014 1.00 0.29 O ATOM 391 CB ASN A 29 -5.319 -2.343 2.836 1.00 0.40 C ATOM 392 CG ASN A 29 -4.710 -1.153 3.565 1.00 0.36 C ATOM 393 OD1 ASN A 29 -5.206 -0.038 3.428 1.00 0.44 O ATOM 394 ND2 ASN A 29 -3.680 -1.315 4.342 1.00 0.43 N ATOM 0 H ASN A 29 -3.016 -2.136 1.076 1.00 0.29 H new ATOM 0 HA ASN A 29 -3.982 -4.036 3.090 1.00 0.33 H new ATOM 0 HB2 ASN A 29 -5.920 -1.986 1.999 1.00 0.40 H new ATOM 0 HB3 ASN A 29 -5.993 -2.873 3.509 1.00 0.40 H new ATOM 0 HD21 ASN A 29 -3.284 -0.516 4.837 1.00 0.43 H new ATOM 0 HD22 ASN A 29 -3.268 -2.241 4.456 1.00 0.43 H new ATOM 401 N ILE A 30 -5.366 -5.242 1.383 1.00 0.37 N ATOM 402 CA ILE A 30 -5.996 -6.060 0.349 1.00 0.39 C ATOM 403 C ILE A 30 -7.419 -5.589 0.076 1.00 0.40 C ATOM 404 O ILE A 30 -8.152 -5.217 0.992 1.00 0.42 O ATOM 405 CB ILE A 30 -6.018 -7.547 0.745 1.00 0.48 C ATOM 406 CG1 ILE A 30 -5.740 -7.705 2.243 1.00 0.54 C ATOM 407 CG2 ILE A 30 -4.976 -8.319 -0.060 1.00 0.53 C ATOM 408 CD1 ILE A 30 -4.271 -7.372 2.524 1.00 0.55 C ATOM 0 H ILE A 30 -5.381 -5.659 2.314 1.00 0.37 H new ATOM 0 HA ILE A 30 -5.400 -5.948 -0.557 1.00 0.39 H new ATOM 0 HB ILE A 30 -7.007 -7.949 0.527 1.00 0.48 H new ATOM 0 HG12 ILE A 30 -6.391 -7.045 2.817 1.00 0.54 H new ATOM 0 HG13 ILE A 30 -5.961 -8.724 2.560 1.00 0.54 H new ATOM 0 HG21 ILE A 30 -5.000 -9.370 0.228 1.00 0.53 H new ATOM 0 HG22 ILE A 30 -5.198 -8.229 -1.123 1.00 0.53 H new ATOM 0 HG23 ILE A 30 -3.986 -7.910 0.140 1.00 0.53 H new ATOM 0 HD11 ILE A 30 -4.070 -7.484 3.589 1.00 0.55 H new ATOM 0 HD12 ILE A 30 -3.630 -8.050 1.961 1.00 0.55 H new ATOM 0 HD13 ILE A 30 -4.067 -6.345 2.222 1.00 0.55 H new ATOM 420 N GLY A 31 -7.806 -5.635 -1.193 1.00 0.41 N ATOM 421 CA GLY A 31 -9.156 -5.236 -1.597 1.00 0.46 C ATOM 422 C GLY A 31 -9.185 -3.970 -2.451 1.00 0.45 C ATOM 423 O GLY A 31 -10.157 -3.734 -3.167 1.00 0.50 O ATOM 0 H GLY A 31 -7.209 -5.943 -1.961 1.00 0.41 H new ATOM 0 HA2 GLY A 31 -9.616 -6.052 -2.154 1.00 0.46 H new ATOM 0 HA3 GLY A 31 -9.762 -5.078 -0.705 1.00 0.46 H new ATOM 427 N LYS A 32 -8.138 -3.158 -2.384 1.00 0.39 N ATOM 428 CA LYS A 32 -8.105 -1.928 -3.180 1.00 0.37 C ATOM 429 C LYS A 32 -6.711 -1.664 -3.756 1.00 0.32 C ATOM 430 O LYS A 32 -5.853 -1.068 -3.099 1.00 0.30 O ATOM 431 CB LYS A 32 -8.541 -0.754 -2.298 1.00 0.40 C ATOM 432 CG LYS A 32 -8.577 0.540 -3.121 1.00 0.37 C ATOM 433 CD LYS A 32 -7.605 1.561 -2.518 1.00 0.37 C ATOM 434 CE LYS A 32 -6.751 2.173 -3.627 1.00 0.33 C ATOM 435 NZ LYS A 32 -5.837 1.131 -4.174 1.00 0.28 N ATOM 0 H LYS A 32 -7.316 -3.319 -1.802 1.00 0.39 H new ATOM 0 HA LYS A 32 -8.788 -2.041 -4.022 1.00 0.37 H new ATOM 0 HB2 LYS A 32 -9.526 -0.953 -1.876 1.00 0.40 H new ATOM 0 HB3 LYS A 32 -7.852 -0.643 -1.461 1.00 0.40 H new ATOM 0 HG2 LYS A 32 -8.306 0.332 -4.156 1.00 0.37 H new ATOM 0 HG3 LYS A 32 -9.588 0.948 -3.132 1.00 0.37 H new ATOM 0 HD2 LYS A 32 -8.159 2.343 -1.999 1.00 0.37 H new ATOM 0 HD3 LYS A 32 -6.967 1.078 -1.778 1.00 0.37 H new ATOM 0 HE2 LYS A 32 -7.389 2.566 -4.419 1.00 0.33 H new ATOM 0 HE3 LYS A 32 -6.174 3.011 -3.237 1.00 0.33 H new ATOM 0 HZ1 LYS A 32 -4.925 1.565 -4.421 1.00 0.28 H new ATOM 0 HZ2 LYS A 32 -5.686 0.391 -3.459 1.00 0.28 H new ATOM 0 HZ3 LYS A 32 -6.261 0.709 -5.025 1.00 0.28 H new ATOM 449 N LYS A 33 -6.505 -2.074 -5.006 1.00 0.33 N ATOM 450 CA LYS A 33 -5.217 -1.868 -5.676 1.00 0.32 C ATOM 451 C LYS A 33 -5.091 -0.433 -6.182 1.00 0.31 C ATOM 452 O LYS A 33 -6.092 0.284 -6.300 1.00 0.33 O ATOM 453 CB LYS A 33 -5.079 -2.849 -6.849 1.00 0.39 C ATOM 454 CG LYS A 33 -5.922 -2.368 -8.042 1.00 0.44 C ATOM 455 CD LYS A 33 -5.009 -1.727 -9.097 1.00 0.52 C ATOM 456 CE LYS A 33 -5.683 -0.481 -9.681 1.00 0.63 C ATOM 457 NZ LYS A 33 -4.681 0.298 -10.462 1.00 0.68 N ATOM 0 H LYS A 33 -7.207 -2.548 -5.575 1.00 0.33 H new ATOM 0 HA LYS A 33 -4.420 -2.049 -4.955 1.00 0.32 H new ATOM 0 HB2 LYS A 33 -4.033 -2.932 -7.143 1.00 0.39 H new ATOM 0 HB3 LYS A 33 -5.403 -3.843 -6.542 1.00 0.39 H new ATOM 0 HG2 LYS A 33 -6.464 -3.207 -8.478 1.00 0.44 H new ATOM 0 HG3 LYS A 33 -6.667 -1.647 -7.706 1.00 0.44 H new ATOM 0 HD2 LYS A 33 -4.053 -1.458 -8.648 1.00 0.52 H new ATOM 0 HD3 LYS A 33 -4.798 -2.443 -9.891 1.00 0.52 H new ATOM 0 HE2 LYS A 33 -6.516 -0.770 -10.322 1.00 0.63 H new ATOM 0 HE3 LYS A 33 -6.095 0.133 -8.880 1.00 0.63 H new ATOM 0 HZ1 LYS A 33 -4.755 1.305 -10.214 1.00 0.68 H new ATOM 0 HZ2 LYS A 33 -3.725 -0.044 -10.239 1.00 0.68 H new ATOM 0 HZ3 LYS A 33 -4.863 0.177 -11.479 1.00 0.68 H new ATOM 471 N ASP A 34 -3.862 -0.013 -6.457 1.00 0.32 N ATOM 472 CA ASP A 34 -3.613 1.339 -6.940 1.00 0.36 C ATOM 473 C ASP A 34 -3.402 1.327 -8.454 1.00 0.45 C ATOM 474 O ASP A 34 -2.619 0.516 -8.925 1.00 0.51 O ATOM 475 CB ASP A 34 -2.377 1.920 -6.246 1.00 0.37 C ATOM 476 CG ASP A 34 -2.632 2.104 -4.753 1.00 0.28 C ATOM 477 OD1 ASP A 34 -3.790 2.172 -4.363 1.00 0.27 O ATOM 478 OD2 ASP A 34 -1.667 2.185 -4.017 1.00 0.35 O ATOM 479 OXT ASP A 34 -4.056 2.109 -9.132 1.00 0.60 O ATOM 0 H ASP A 34 -3.025 -0.587 -6.354 1.00 0.32 H new ATOM 0 HA ASP A 34 -4.478 1.961 -6.710 1.00 0.36 H new ATOM 0 HB2 ASP A 34 -1.525 1.257 -6.395 1.00 0.37 H new ATOM 0 HB3 ASP A 34 -2.118 2.878 -6.696 1.00 0.37 H new TER 484 ASP A 34