USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 215 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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -161:sc= -0.0105 (180deg=-0.219) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -178:sc= 0.149 (180deg=0.133) USER MOD Set 2.2: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 6 CYS SG : rot 180:sc= 1.16 USER MOD Set 3.2: A 9 SER OG : rot -140:sc= 1.11 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 65:sc= 0.117 USER MOD Single : A 8 SER OG : rot 109:sc= 0.452 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -6.95! C(o=-6.9!,f=-4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -130:sc= -1.19 USER MOD Single : A 24 CYS SG : rot -170:sc= -4.96! USER MOD Single : A 29 MET CE :methyl 136:sc= -1.43 (180deg=-3.76!) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 3 -1.572 -0.196 6.687 1.00 11.79 N ATOM 40 CA SER A 3 -1.313 -1.660 6.849 1.00 11.97 C ATOM 41 C SER A 3 0.026 -2.005 6.191 1.00 10.48 C ATOM 42 O SER A 3 0.187 -1.857 4.995 1.00 9.74 O ATOM 43 CB SER A 3 -2.438 -2.455 6.181 1.00 12.18 C ATOM 44 OG SER A 3 -2.517 -3.747 6.772 1.00 13.71 O ATOM 0 HA SER A 3 -1.276 -1.915 7.908 1.00 11.97 H new ATOM 0 HB2 SER A 3 -3.387 -1.931 6.296 1.00 12.18 H new ATOM 0 HB3 SER A 3 -2.251 -2.543 5.111 1.00 12.18 H new ATOM 0 HG SER A 3 -3.238 -4.257 6.347 1.00 13.71 H new ATOM 50 N SER A 4 0.989 -2.448 6.969 1.00 10.27 N ATOM 51 CA SER A 4 2.335 -2.789 6.404 1.00 9.10 C ATOM 52 C SER A 4 2.298 -4.165 5.713 1.00 8.01 C ATOM 53 O SER A 4 2.972 -5.098 6.114 1.00 8.79 O ATOM 54 CB SER A 4 3.379 -2.788 7.532 1.00 10.35 C ATOM 55 OG SER A 4 2.946 -3.641 8.587 1.00 9.61 O ATOM 0 H SER A 4 0.899 -2.588 7.975 1.00 10.27 H new ATOM 0 HA SER A 4 2.608 -2.041 5.660 1.00 9.10 H new ATOM 0 HB2 SER A 4 4.342 -3.126 7.150 1.00 10.35 H new ATOM 0 HB3 SER A 4 3.523 -1.775 7.907 1.00 10.35 H new ATOM 0 HG SER A 4 2.907 -4.566 8.265 1.00 9.61 H new ATOM 61 N VAL A 5 1.515 -4.282 4.666 1.00 6.59 N ATOM 62 CA VAL A 5 1.409 -5.572 3.908 1.00 6.22 C ATOM 63 C VAL A 5 0.616 -5.322 2.619 1.00 4.58 C ATOM 64 O VAL A 5 1.039 -5.684 1.536 1.00 5.38 O ATOM 65 CB VAL A 5 0.686 -6.646 4.744 1.00 8.20 C ATOM 66 CG1 VAL A 5 1.716 -7.590 5.373 1.00 9.30 C ATOM 67 CG2 VAL A 5 -0.150 -5.995 5.855 1.00 10.40 C ATOM 0 H VAL A 5 0.936 -3.527 4.299 1.00 6.59 H new ATOM 0 HA VAL A 5 2.413 -5.930 3.680 1.00 6.22 H new ATOM 0 HB VAL A 5 0.022 -7.207 4.086 1.00 8.20 H new ATOM 0 HG11 VAL A 5 1.202 -8.348 5.963 1.00 9.30 H new ATOM 0 HG12 VAL A 5 2.295 -8.074 4.586 1.00 9.30 H new ATOM 0 HG13 VAL A 5 2.385 -7.021 6.018 1.00 9.30 H new ATOM 0 HG21 VAL A 5 -0.652 -6.770 6.434 1.00 10.40 H new ATOM 0 HG22 VAL A 5 0.502 -5.418 6.511 1.00 10.40 H new ATOM 0 HG23 VAL A 5 -0.894 -5.334 5.411 1.00 10.40 H new ATOM 77 N CYS A 6 -0.534 -4.703 2.746 1.00 2.73 N ATOM 78 CA CYS A 6 -1.394 -4.404 1.570 1.00 2.27 C ATOM 79 C CYS A 6 -2.491 -3.429 2.008 1.00 1.54 C ATOM 80 O CYS A 6 -3.212 -3.679 2.958 1.00 2.69 O ATOM 81 CB CYS A 6 -2.020 -5.703 1.076 1.00 2.08 C ATOM 82 SG CYS A 6 -3.508 -5.347 0.106 1.00 4.08 S ATOM 0 H CYS A 6 -0.916 -4.388 3.638 1.00 2.73 H new ATOM 0 HA CYS A 6 -0.808 -3.959 0.766 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -1.302 -6.253 0.467 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.273 -6.340 1.924 1.00 2.08 H new ATOM 0 HG CYS A 6 -4.031 -6.462 -0.311 1.00 4.08 H new ATOM 88 N VAL A 7 -2.607 -2.315 1.333 1.00 0.43 N ATOM 89 CA VAL A 7 -3.641 -1.306 1.712 1.00 1.43 C ATOM 90 C VAL A 7 -4.450 -0.915 0.475 1.00 0.72 C ATOM 91 O VAL A 7 -5.433 -1.553 0.144 1.00 1.14 O ATOM 92 CB VAL A 7 -2.945 -0.075 2.295 1.00 2.73 C ATOM 93 CG1 VAL A 7 -3.996 0.956 2.698 1.00 3.25 C ATOM 94 CG2 VAL A 7 -2.129 -0.494 3.514 1.00 4.00 C ATOM 0 H VAL A 7 -2.028 -2.060 0.533 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.316 -1.727 2.457 1.00 1.43 H new ATOM 0 HB VAL A 7 -2.281 0.366 1.551 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -3.503 1.835 3.114 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -4.576 1.246 1.822 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -4.661 0.525 3.446 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -1.630 0.379 3.935 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -2.791 -0.930 4.262 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -1.383 -1.231 3.217 1.00 4.00 H new ATOM 104 N SER A 8 -4.023 0.109 -0.227 1.00 0.81 N ATOM 105 CA SER A 8 -4.737 0.526 -1.462 1.00 1.64 C ATOM 106 C SER A 8 -4.132 -0.236 -2.645 1.00 0.62 C ATOM 107 O SER A 8 -4.227 0.191 -3.785 1.00 0.17 O ATOM 108 CB SER A 8 -4.576 2.035 -1.668 1.00 3.05 C ATOM 109 OG SER A 8 -5.651 2.711 -1.028 1.00 1.95 O ATOM 0 H SER A 8 -3.206 0.672 0.009 1.00 0.81 H new ATOM 0 HA SER A 8 -5.800 0.301 -1.380 1.00 1.64 H new ATOM 0 HB2 SER A 8 -3.624 2.371 -1.258 1.00 3.05 H new ATOM 0 HB3 SER A 8 -4.565 2.270 -2.732 1.00 3.05 H new ATOM 0 HG SER A 8 -5.318 3.174 -0.231 1.00 1.95 H new ATOM 115 N SER A 9 -3.515 -1.375 -2.379 1.00 0.50 N ATOM 116 CA SER A 9 -2.906 -2.183 -3.480 1.00 0.94 C ATOM 117 C SER A 9 -3.994 -2.507 -4.507 1.00 1.58 C ATOM 118 O SER A 9 -3.773 -2.440 -5.703 1.00 2.80 O ATOM 119 CB SER A 9 -2.318 -3.475 -2.897 1.00 1.30 C ATOM 120 OG SER A 9 -3.353 -4.428 -2.681 1.00 2.76 O ATOM 0 H SER A 9 -3.411 -1.772 -1.445 1.00 0.50 H new ATOM 0 HA SER A 9 -2.106 -1.624 -3.965 1.00 0.94 H new ATOM 0 HB2 SER A 9 -1.572 -3.884 -3.578 1.00 1.30 H new ATOM 0 HB3 SER A 9 -1.808 -3.261 -1.958 1.00 1.30 H new ATOM 0 HG SER A 9 -3.195 -4.896 -1.835 1.00 2.76 H new ATOM 126 N TYR A 10 -5.178 -2.815 -4.037 1.00 0.98 N ATOM 127 CA TYR A 10 -6.313 -3.096 -4.957 1.00 1.63 C ATOM 128 C TYR A 10 -7.643 -2.796 -4.251 1.00 0.93 C ATOM 129 O TYR A 10 -8.683 -3.330 -4.601 1.00 2.97 O ATOM 130 CB TYR A 10 -6.295 -4.547 -5.423 1.00 3.39 C ATOM 131 CG TYR A 10 -7.314 -4.686 -6.533 1.00 4.77 C ATOM 132 CD1 TYR A 10 -7.216 -3.875 -7.672 1.00 5.72 C ATOM 133 CD2 TYR A 10 -8.379 -5.584 -6.405 1.00 5.36 C ATOM 134 CE1 TYR A 10 -8.179 -3.964 -8.682 1.00 6.98 C ATOM 135 CE2 TYR A 10 -9.341 -5.677 -7.418 1.00 6.76 C ATOM 136 CZ TYR A 10 -9.242 -4.865 -8.556 1.00 7.47 C ATOM 137 OH TYR A 10 -10.194 -4.955 -9.552 1.00 8.82 O ATOM 0 H TYR A 10 -5.404 -2.883 -3.045 1.00 0.98 H new ATOM 0 HA TYR A 10 -6.209 -2.453 -5.831 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -5.302 -4.822 -5.779 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -6.535 -5.217 -4.597 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -6.395 -3.180 -7.770 1.00 5.72 H new ATOM 0 HD2 TYR A 10 -8.459 -6.205 -5.525 1.00 5.36 H new ATOM 0 HE1 TYR A 10 -8.102 -3.338 -9.559 1.00 6.98 H new ATOM 0 HE2 TYR A 10 -10.160 -6.375 -7.322 1.00 6.76 H new ATOM 0 HH TYR A 10 -10.861 -5.630 -9.307 1.00 8.82 H new ATOM 147 N ARG A 11 -7.625 -1.918 -3.284 1.00 1.11 N ATOM 148 CA ARG A 11 -8.880 -1.545 -2.578 1.00 0.46 C ATOM 149 C ARG A 11 -9.591 -0.445 -3.387 1.00 2.02 C ATOM 150 O ARG A 11 -10.246 0.423 -2.836 1.00 1.87 O ATOM 151 CB ARG A 11 -8.526 -1.031 -1.177 1.00 3.33 C ATOM 152 CG ARG A 11 -9.726 -1.206 -0.248 1.00 4.51 C ATOM 153 CD ARG A 11 -9.735 -0.089 0.799 1.00 6.54 C ATOM 154 NE ARG A 11 -9.973 1.224 0.130 1.00 7.25 N ATOM 155 CZ ARG A 11 -11.143 1.799 0.212 1.00 8.08 C ATOM 156 NH1 ARG A 11 -11.398 2.623 1.196 1.00 8.24 N ATOM 157 NH2 ARG A 11 -12.057 1.553 -0.690 1.00 9.21 N ATOM 0 H ARG A 11 -6.787 -1.441 -2.952 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.541 -2.407 -2.485 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -7.667 -1.576 -0.785 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -8.241 0.020 -1.226 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -10.651 -1.185 -0.825 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -9.679 -2.178 0.243 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -10.512 -0.277 1.539 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -8.785 -0.070 1.333 1.00 6.54 H new ATOM 0 HE ARG A 11 -9.221 1.673 -0.392 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -10.683 2.816 1.898 1.00 8.24 H new ATOM 0 HH12 ARG A 11 -12.311 3.073 1.261 1.00 8.24 H new ATOM 0 HH21 ARG A 11 -11.856 0.912 -1.458 1.00 9.21 H new ATOM 0 HH22 ARG A 11 -12.971 2.002 -0.626 1.00 9.21 H new ATOM 171 N GLY A 12 -9.449 -0.481 -4.699 1.00 4.37 N ATOM 172 CA GLY A 12 -10.080 0.545 -5.577 1.00 6.88 C ATOM 173 C GLY A 12 -9.655 1.945 -5.120 1.00 7.71 C ATOM 174 O GLY A 12 -10.398 2.900 -5.252 1.00 7.61 O ATOM 0 H GLY A 12 -8.913 -1.192 -5.196 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -9.783 0.384 -6.613 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -11.165 0.453 -5.539 1.00 6.88 H new ATOM 178 N ARG A 13 -8.464 2.062 -4.575 1.00 8.52 N ATOM 179 CA ARG A 13 -7.971 3.389 -4.085 1.00 9.34 C ATOM 180 C ARG A 13 -6.459 3.521 -4.331 1.00 11.09 C ATOM 181 O ARG A 13 -5.827 2.633 -4.878 1.00 11.79 O ATOM 182 CB ARG A 13 -8.257 3.502 -2.584 1.00 9.27 C ATOM 183 CG ARG A 13 -9.691 3.993 -2.368 1.00 9.50 C ATOM 184 CD ARG A 13 -9.672 5.415 -1.798 1.00 10.36 C ATOM 185 NE ARG A 13 -9.033 6.340 -2.778 1.00 12.02 N ATOM 186 CZ ARG A 13 -8.317 7.350 -2.356 1.00 13.10 C ATOM 187 NH1 ARG A 13 -7.227 7.135 -1.666 1.00 14.39 N ATOM 188 NH2 ARG A 13 -8.692 8.573 -2.625 1.00 13.16 N ATOM 0 H ARG A 13 -7.810 1.289 -4.449 1.00 8.52 H new ATOM 0 HA ARG A 13 -8.484 4.185 -4.625 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -8.118 2.534 -2.103 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -7.552 4.192 -2.121 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -10.237 3.977 -3.311 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -10.215 3.324 -1.685 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -10.688 5.744 -1.582 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -9.124 5.432 -0.856 1.00 10.36 H new ATOM 0 HE ARG A 13 -9.155 6.185 -3.779 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -6.936 6.180 -1.457 1.00 14.39 H new ATOM 0 HH12 ARG A 13 -6.668 7.922 -1.337 1.00 14.39 H new ATOM 0 HH21 ARG A 13 -9.542 8.739 -3.163 1.00 13.16 H new ATOM 0 HH22 ARG A 13 -8.134 9.361 -2.296 1.00 13.16 H new ATOM 202 N LYS A 14 -5.879 4.632 -3.929 1.00 11.92 N ATOM 203 CA LYS A 14 -4.410 4.846 -4.131 1.00 13.67 C ATOM 204 C LYS A 14 -3.742 5.325 -2.825 1.00 13.45 C ATOM 205 O LYS A 14 -2.624 5.811 -2.840 1.00 15.42 O ATOM 206 CB LYS A 14 -4.195 5.891 -5.237 1.00 14.71 C ATOM 207 CG LYS A 14 -4.918 7.198 -4.880 1.00 16.03 C ATOM 208 CD LYS A 14 -3.914 8.210 -4.318 1.00 16.26 C ATOM 209 CE LYS A 14 -4.300 8.574 -2.880 1.00 16.00 C ATOM 210 NZ LYS A 14 -3.068 8.739 -2.056 1.00 13.20 N ATOM 0 H LYS A 14 -6.365 5.401 -3.468 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.955 3.900 -4.423 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -3.129 6.080 -5.366 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -4.568 5.508 -6.187 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -5.405 7.608 -5.765 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -5.701 7.003 -4.147 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -2.908 7.790 -4.340 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -3.899 9.106 -4.939 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -4.881 9.496 -2.871 1.00 16.00 H new ATOM 0 HE3 LYS A 14 -4.932 7.795 -2.454 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 -3.334 8.952 -1.073 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 -2.513 7.860 -2.081 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -2.497 9.520 -2.438 1.00 13.20 H new ATOM 224 N SER A 15 -4.407 5.181 -1.698 1.00 11.05 N ATOM 225 CA SER A 15 -3.806 5.618 -0.399 1.00 10.62 C ATOM 226 C SER A 15 -3.020 4.448 0.202 1.00 8.99 C ATOM 227 O SER A 15 -3.584 3.555 0.812 1.00 9.61 O ATOM 228 CB SER A 15 -4.915 6.051 0.565 1.00 9.94 C ATOM 229 OG SER A 15 -5.107 7.456 0.461 1.00 9.34 O ATOM 0 H SER A 15 -5.341 4.779 -1.626 1.00 11.05 H new ATOM 0 HA SER A 15 -3.137 6.462 -0.567 1.00 10.62 H new ATOM 0 HB2 SER A 15 -5.842 5.528 0.330 1.00 9.94 H new ATOM 0 HB3 SER A 15 -4.648 5.784 1.588 1.00 9.94 H new ATOM 0 HG SER A 15 -5.817 7.735 1.076 1.00 9.34 H new ATOM 235 N GLY A 16 -1.722 4.435 0.008 1.00 7.36 N ATOM 236 CA GLY A 16 -0.890 3.315 0.536 1.00 6.69 C ATOM 237 C GLY A 16 -0.860 2.211 -0.511 1.00 8.51 C ATOM 238 O GLY A 16 -1.620 1.265 -0.441 1.00 8.11 O ATOM 0 H GLY A 16 -1.205 5.156 -0.495 1.00 7.36 H new ATOM 0 HA2 GLY A 16 0.121 3.661 0.752 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -1.306 2.941 1.471 1.00 6.69 H new ATOM 242 N ASN A 17 0.009 2.325 -1.484 1.00 10.79 N ATOM 243 CA ASN A 17 0.077 1.278 -2.542 1.00 12.84 C ATOM 244 C ASN A 17 1.313 1.487 -3.422 1.00 15.35 C ATOM 245 O ASN A 17 1.226 1.982 -4.535 1.00 16.56 O ATOM 246 CB ASN A 17 -1.197 1.327 -3.402 1.00 12.58 C ATOM 247 CG ASN A 17 -1.100 0.338 -4.570 1.00 14.66 C ATOM 248 OD1 ASN A 17 -1.813 0.471 -5.546 1.00 15.07 O ATOM 249 ND2 ASN A 17 -0.253 -0.655 -4.523 1.00 16.19 N ATOM 0 H ASN A 17 0.670 3.095 -1.589 1.00 10.79 H new ATOM 0 HA ASN A 17 0.152 0.300 -2.066 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -2.066 1.089 -2.788 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -1.345 2.337 -3.785 1.00 12.58 H new ATOM 0 HD21 ASN A 17 -0.193 -1.312 -5.301 1.00 16.19 H new ATOM 0 HD22 ASN A 17 0.349 -0.774 -3.708 1.00 16.19 H new ATOM 256 N LYS A 18 2.458 1.076 -2.946 1.00 16.39 N ATOM 257 CA LYS A 18 3.698 1.199 -3.762 1.00 18.95 C ATOM 258 C LYS A 18 3.913 -0.156 -4.472 1.00 19.51 C ATOM 259 O LYS A 18 3.004 -0.972 -4.475 1.00 20.07 O ATOM 260 CB LYS A 18 4.855 1.569 -2.831 1.00 20.14 C ATOM 261 CG LYS A 18 4.615 2.966 -2.248 1.00 20.40 C ATOM 262 CD LYS A 18 4.423 3.980 -3.381 1.00 22.57 C ATOM 263 CE LYS A 18 2.968 4.460 -3.405 1.00 21.37 C ATOM 264 NZ LYS A 18 2.931 5.950 -3.451 1.00 22.83 N ATOM 0 H LYS A 18 2.587 0.659 -2.024 1.00 16.39 H new ATOM 0 HA LYS A 18 3.630 1.980 -4.519 1.00 18.95 H new ATOM 0 HB2 LYS A 18 4.938 0.837 -2.027 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.797 1.549 -3.379 1.00 20.14 H new ATOM 0 HG2 LYS A 18 3.734 2.955 -1.606 1.00 20.40 H new ATOM 0 HG3 LYS A 18 5.460 3.259 -1.625 1.00 20.40 H new ATOM 0 HD2 LYS A 18 5.093 4.828 -3.240 1.00 22.57 H new ATOM 0 HD3 LYS A 18 4.681 3.525 -4.337 1.00 22.57 H new ATOM 0 HE2 LYS A 18 2.453 4.047 -4.272 1.00 21.37 H new ATOM 0 HE3 LYS A 18 2.442 4.101 -2.521 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 1.942 6.272 -3.467 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 3.407 6.335 -2.610 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 3.418 6.283 -4.308 1.00 22.83 H new ATOM 278 N PRO A 19 5.069 -0.372 -5.076 1.00 19.41 N ATOM 279 CA PRO A 19 5.218 -1.678 -5.766 1.00 19.96 C ATOM 280 C PRO A 19 5.016 -2.831 -4.782 1.00 19.83 C ATOM 281 O PRO A 19 5.411 -2.746 -3.630 1.00 18.59 O ATOM 282 CB PRO A 19 6.641 -1.694 -6.312 1.00 20.27 C ATOM 283 CG PRO A 19 7.430 -0.680 -5.473 1.00 19.88 C ATOM 284 CD PRO A 19 6.399 0.236 -4.801 1.00 19.35 C ATOM 0 HA PRO A 19 4.478 -1.800 -6.557 1.00 19.96 H new ATOM 0 HB2 PRO A 19 7.078 -2.689 -6.232 1.00 20.27 H new ATOM 0 HB3 PRO A 19 6.657 -1.423 -7.368 1.00 20.27 H new ATOM 0 HG2 PRO A 19 8.041 -1.188 -4.727 1.00 19.88 H new ATOM 0 HG3 PRO A 19 8.109 -0.103 -6.101 1.00 19.88 H new ATOM 0 HD2 PRO A 19 6.581 0.308 -3.729 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.456 1.248 -5.202 1.00 19.35 H new ATOM 292 N PRO A 20 4.418 -3.884 -5.285 1.00 21.18 N ATOM 293 CA PRO A 20 4.186 -5.069 -4.430 1.00 20.98 C ATOM 294 C PRO A 20 5.531 -5.684 -3.998 1.00 18.28 C ATOM 295 O PRO A 20 5.580 -6.553 -3.147 1.00 16.59 O ATOM 296 CB PRO A 20 3.426 -6.040 -5.333 1.00 23.41 C ATOM 297 CG PRO A 20 3.750 -5.634 -6.784 1.00 24.39 C ATOM 298 CD PRO A 20 4.301 -4.200 -6.729 1.00 23.26 C ATOM 0 HA PRO A 20 3.639 -4.829 -3.518 1.00 20.98 H new ATOM 0 HB2 PRO A 20 3.732 -7.068 -5.141 1.00 23.41 H new ATOM 0 HB3 PRO A 20 2.354 -5.986 -5.145 1.00 23.41 H new ATOM 0 HG2 PRO A 20 4.482 -6.313 -7.222 1.00 24.39 H new ATOM 0 HG3 PRO A 20 2.857 -5.682 -7.408 1.00 24.39 H new ATOM 0 HD2 PRO A 20 5.268 -4.130 -7.227 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.632 -3.502 -7.232 1.00 23.26 H new ATOM 306 N SER A 21 6.618 -5.236 -4.599 1.00 18.11 N ATOM 307 CA SER A 21 7.973 -5.772 -4.266 1.00 15.85 C ATOM 308 C SER A 21 8.272 -5.558 -2.773 1.00 16.18 C ATOM 309 O SER A 21 8.161 -6.478 -1.982 1.00 16.50 O ATOM 310 CB SER A 21 9.028 -5.058 -5.122 1.00 15.63 C ATOM 311 OG SER A 21 10.268 -5.747 -5.014 1.00 13.91 O ATOM 0 H SER A 21 6.615 -4.511 -5.316 1.00 18.11 H new ATOM 0 HA SER A 21 8.000 -6.841 -4.477 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.707 -5.026 -6.163 1.00 15.63 H new ATOM 0 HB3 SER A 21 9.143 -4.026 -4.792 1.00 15.63 H new ATOM 0 HG SER A 21 10.943 -5.294 -5.561 1.00 13.91 H new ATOM 317 N LYS A 22 8.638 -4.356 -2.377 1.00 16.29 N ATOM 318 CA LYS A 22 8.925 -4.094 -0.930 1.00 17.01 C ATOM 319 C LYS A 22 7.613 -4.181 -0.154 1.00 15.58 C ATOM 320 O LYS A 22 7.466 -4.976 0.755 1.00 16.06 O ATOM 321 CB LYS A 22 9.527 -2.692 -0.751 1.00 18.60 C ATOM 322 CG LYS A 22 10.953 -2.672 -1.315 1.00 20.16 C ATOM 323 CD LYS A 22 11.185 -1.377 -2.100 1.00 21.85 C ATOM 324 CE LYS A 22 10.513 -1.473 -3.474 1.00 22.17 C ATOM 325 NZ LYS A 22 11.309 -2.369 -4.363 1.00 23.00 N ATOM 0 H LYS A 22 8.749 -3.551 -2.993 1.00 16.29 H new ATOM 0 HA LYS A 22 9.638 -4.831 -0.561 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.912 -1.952 -1.263 1.00 18.60 H new ATOM 0 HB3 LYS A 22 9.538 -2.421 0.305 1.00 18.60 H new ATOM 0 HG2 LYS A 22 11.676 -2.750 -0.503 1.00 20.16 H new ATOM 0 HG3 LYS A 22 11.109 -3.534 -1.964 1.00 20.16 H new ATOM 0 HD2 LYS A 22 10.782 -0.529 -1.547 1.00 21.85 H new ATOM 0 HD3 LYS A 22 12.254 -1.200 -2.220 1.00 21.85 H new ATOM 0 HE2 LYS A 22 9.499 -1.858 -3.367 1.00 22.17 H new ATOM 0 HE3 LYS A 22 10.432 -0.482 -3.920 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 11.055 -2.189 -5.355 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 12.323 -2.182 -4.226 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 11.105 -3.361 -4.128 1.00 23.00 H new ATOM 339 N THR A 23 6.660 -3.363 -0.526 1.00 14.20 N ATOM 340 CA THR A 23 5.333 -3.360 0.151 1.00 12.95 C ATOM 341 C THR A 23 4.386 -2.457 -0.637 1.00 11.55 C ATOM 342 O THR A 23 4.740 -1.350 -1.011 1.00 10.67 O ATOM 343 CB THR A 23 5.455 -2.823 1.588 1.00 14.62 C ATOM 344 OG1 THR A 23 6.714 -2.187 1.775 1.00 13.95 O ATOM 345 CG2 THR A 23 5.314 -3.984 2.581 1.00 15.97 C ATOM 0 H THR A 23 6.751 -2.687 -1.284 1.00 14.20 H new ATOM 0 HA THR A 23 4.952 -4.381 0.191 1.00 12.95 H new ATOM 0 HB THR A 23 4.664 -2.093 1.760 1.00 14.62 H new ATOM 0 HG1 THR A 23 7.138 -2.533 2.588 1.00 13.95 H new ATOM 0 HG21 THR A 23 5.400 -3.604 3.599 1.00 15.97 H new ATOM 0 HG22 THR A 23 4.341 -4.457 2.451 1.00 15.97 H new ATOM 0 HG23 THR A 23 6.101 -4.716 2.399 1.00 15.97 H new ATOM 353 N CYS A 24 3.186 -2.912 -0.890 1.00 11.70 N ATOM 354 CA CYS A 24 2.217 -2.085 -1.648 1.00 10.62 C ATOM 355 C CYS A 24 1.357 -1.278 -0.654 1.00 10.02 C ATOM 356 O CYS A 24 0.152 -1.448 -0.567 1.00 10.05 O ATOM 357 CB CYS A 24 1.363 -3.025 -2.505 1.00 11.86 C ATOM 358 SG CYS A 24 0.439 -4.164 -1.441 1.00 11.05 S ATOM 0 H CYS A 24 2.840 -3.826 -0.600 1.00 11.70 H new ATOM 0 HA CYS A 24 2.723 -1.374 -2.302 1.00 10.62 H new ATOM 0 HB2 CYS A 24 0.673 -2.445 -3.118 1.00 11.86 H new ATOM 0 HB3 CYS A 24 2.000 -3.588 -3.188 1.00 11.86 H new ATOM 0 HG CYS A 24 -0.115 -5.086 -2.171 1.00 11.05 H new ATOM 364 N LEU A 25 1.987 -0.395 0.103 1.00 9.49 N ATOM 365 CA LEU A 25 1.234 0.433 1.100 1.00 8.87 C ATOM 366 C LEU A 25 2.038 1.682 1.511 1.00 8.32 C ATOM 367 O LEU A 25 3.195 1.837 1.161 1.00 6.35 O ATOM 368 CB LEU A 25 0.883 -0.404 2.355 1.00 8.74 C ATOM 369 CG LEU A 25 2.035 -1.338 2.789 1.00 6.87 C ATOM 370 CD1 LEU A 25 2.054 -2.593 1.918 1.00 7.07 C ATOM 371 CD2 LEU A 25 3.385 -0.625 2.691 1.00 5.30 C ATOM 0 H LEU A 25 2.991 -0.217 0.068 1.00 9.49 H new ATOM 0 HA LEU A 25 0.310 0.760 0.623 1.00 8.87 H new ATOM 0 HB2 LEU A 25 0.636 0.267 3.177 1.00 8.74 H new ATOM 0 HB3 LEU A 25 -0.006 -1.001 2.152 1.00 8.74 H new ATOM 0 HG LEU A 25 1.865 -1.621 3.828 1.00 6.87 H new ATOM 0 HD11 LEU A 25 2.870 -3.243 2.234 1.00 7.07 H new ATOM 0 HD12 LEU A 25 1.107 -3.123 2.022 1.00 7.07 H new ATOM 0 HD13 LEU A 25 2.198 -2.310 0.875 1.00 7.07 H new ATOM 0 HD21 LEU A 25 4.179 -1.304 3.002 1.00 5.30 H new ATOM 0 HD22 LEU A 25 3.558 -0.313 1.661 1.00 5.30 H new ATOM 0 HD23 LEU A 25 3.382 0.251 3.340 1.00 5.30 H new ATOM 383 N LYS A 26 1.411 2.572 2.257 1.00 10.10 N ATOM 384 CA LYS A 26 2.093 3.827 2.716 1.00 9.75 C ATOM 385 C LYS A 26 2.801 3.550 4.052 1.00 11.17 C ATOM 386 O LYS A 26 2.588 4.230 5.042 1.00 11.02 O ATOM 387 CB LYS A 26 1.041 4.933 2.896 1.00 10.74 C ATOM 388 CG LYS A 26 1.410 6.144 2.037 1.00 11.66 C ATOM 389 CD LYS A 26 0.415 7.279 2.294 1.00 9.68 C ATOM 390 CE LYS A 26 -0.878 7.014 1.518 1.00 10.77 C ATOM 391 NZ LYS A 26 -1.766 8.209 1.595 1.00 9.25 N ATOM 0 H LYS A 26 0.444 2.477 2.569 1.00 10.10 H new ATOM 0 HA LYS A 26 2.828 4.149 1.979 1.00 9.75 H new ATOM 0 HB2 LYS A 26 0.057 4.561 2.612 1.00 10.74 H new ATOM 0 HB3 LYS A 26 0.982 5.224 3.945 1.00 10.74 H new ATOM 0 HG2 LYS A 26 2.422 6.474 2.272 1.00 11.66 H new ATOM 0 HG3 LYS A 26 1.400 5.871 0.982 1.00 11.66 H new ATOM 0 HD2 LYS A 26 0.202 7.355 3.360 1.00 9.68 H new ATOM 0 HD3 LYS A 26 0.847 8.231 1.987 1.00 9.68 H new ATOM 0 HE2 LYS A 26 -0.648 6.787 0.477 1.00 10.77 H new ATOM 0 HE3 LYS A 26 -1.388 6.143 1.930 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 -2.643 8.025 1.067 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 -1.996 8.407 2.590 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 -1.279 9.030 1.182 1.00 9.25 H new ATOM 405 N GLU A 27 3.620 2.528 4.084 1.00 12.78 N ATOM 406 CA GLU A 27 4.326 2.147 5.322 1.00 14.52 C ATOM 407 C GLU A 27 5.835 2.123 5.055 1.00 14.45 C ATOM 408 O GLU A 27 6.583 2.902 5.619 1.00 14.05 O ATOM 409 CB GLU A 27 3.845 0.754 5.729 1.00 16.35 C ATOM 410 CG GLU A 27 2.375 0.552 5.314 1.00 16.34 C ATOM 411 CD GLU A 27 1.444 1.114 6.396 1.00 18.11 C ATOM 412 OE1 GLU A 27 1.391 0.536 7.470 1.00 20.06 O ATOM 413 OE2 GLU A 27 0.796 2.112 6.128 1.00 17.53 O ATOM 0 H GLU A 27 3.826 1.935 3.280 1.00 12.78 H new ATOM 0 HA GLU A 27 4.122 2.861 6.120 1.00 14.52 H new ATOM 0 HB2 GLU A 27 4.470 -0.005 5.259 1.00 16.35 H new ATOM 0 HB3 GLU A 27 3.946 0.628 6.807 1.00 16.35 H new ATOM 0 HG2 GLU A 27 2.185 1.051 4.364 1.00 16.34 H new ATOM 0 HG3 GLU A 27 2.173 -0.509 5.164 1.00 16.34 H new ATOM 420 N GLU A 28 6.286 1.238 4.191 1.00 14.88 N ATOM 421 CA GLU A 28 7.740 1.162 3.873 1.00 14.83 C ATOM 422 C GLU A 28 8.005 1.934 2.577 1.00 14.80 C ATOM 423 O GLU A 28 8.543 3.026 2.608 1.00 15.54 O ATOM 424 CB GLU A 28 8.161 -0.305 3.717 1.00 15.38 C ATOM 425 CG GLU A 28 9.639 -0.460 4.092 1.00 15.18 C ATOM 426 CD GLU A 28 9.772 -0.625 5.611 1.00 14.07 C ATOM 427 OE1 GLU A 28 9.726 -1.755 6.070 1.00 13.59 O ATOM 428 OE2 GLU A 28 9.917 0.381 6.287 1.00 14.28 O ATOM 0 H GLU A 28 5.702 0.566 3.694 1.00 14.88 H new ATOM 0 HA GLU A 28 8.322 1.604 4.682 1.00 14.83 H new ATOM 0 HB2 GLU A 28 7.545 -0.940 4.354 1.00 15.38 H new ATOM 0 HB3 GLU A 28 8.000 -0.633 2.690 1.00 15.38 H new ATOM 0 HG2 GLU A 28 10.064 -1.325 3.584 1.00 15.18 H new ATOM 0 HG3 GLU A 28 10.202 0.413 3.761 1.00 15.18 H new ATOM 435 N MET A 29 7.627 1.384 1.440 1.00 14.26 N ATOM 436 CA MET A 29 7.850 2.099 0.147 1.00 14.34 C ATOM 437 C MET A 29 7.191 3.485 0.201 1.00 14.48 C ATOM 438 O MET A 29 7.855 4.489 0.016 1.00 15.04 O ATOM 439 CB MET A 29 7.255 1.286 -1.004 1.00 14.09 C ATOM 440 CG MET A 29 8.367 0.520 -1.720 1.00 14.16 C ATOM 441 SD MET A 29 9.068 1.559 -3.027 1.00 14.07 S ATOM 442 CE MET A 29 10.460 2.219 -2.078 1.00 14.17 C ATOM 0 H MET A 29 7.175 0.473 1.358 1.00 14.26 H new ATOM 0 HA MET A 29 8.921 2.218 -0.017 1.00 14.34 H new ATOM 0 HB2 MET A 29 6.508 0.590 -0.623 1.00 14.09 H new ATOM 0 HB3 MET A 29 6.746 1.948 -1.705 1.00 14.09 H new ATOM 0 HG2 MET A 29 9.144 0.236 -1.010 1.00 14.16 H new ATOM 0 HG3 MET A 29 7.972 -0.402 -2.146 1.00 14.16 H new ATOM 0 HE1 MET A 29 11.361 2.199 -2.691 1.00 14.17 H new ATOM 0 HE2 MET A 29 10.245 3.246 -1.783 1.00 14.17 H new ATOM 0 HE3 MET A 29 10.614 1.610 -1.187 1.00 14.17 H new ATOM 452 N ALA A 30 5.897 3.558 0.461 1.00 14.00 N ATOM 453 CA ALA A 30 5.227 4.900 0.529 1.00 14.09 C ATOM 454 C ALA A 30 5.221 5.421 1.978 1.00 14.06 C ATOM 455 O ALA A 30 5.376 4.623 2.891 1.00 15.42 O ATOM 456 CB ALA A 30 3.789 4.786 0.016 1.00 13.81 C ATOM 457 OXT ALA A 30 5.066 6.620 2.150 1.00 12.85 O ATOM 0 H ALA A 30 5.288 2.757 0.626 1.00 14.00 H new ATOM 0 HA ALA A 30 5.780 5.601 -0.095 1.00 14.09 H new ATOM 0 HB1 ALA A 30 3.306 5.762 0.067 1.00 13.81 H new ATOM 0 HB2 ALA A 30 3.798 4.439 -1.017 1.00 13.81 H new ATOM 0 HB3 ALA A 30 3.238 4.076 0.633 1.00 13.81 H new