USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -0.0504 (180deg=-1.21) USER MOD Single : A 15 ASN : amide:sc= -0.0658 K(o=-0.066,f=-1.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.22) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0685 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.0112 (180deg=-0.104) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ALA A 8 7.070 -14.418 -13.800 1.00 42.35 N ATOM 100 CA ALA A 8 8.111 -14.357 -14.818 1.00 21.41 C ATOM 101 C ALA A 8 9.111 -13.246 -14.516 1.00 62.40 C ATOM 102 O ALA A 8 9.558 -12.538 -15.418 1.00 64.32 O ATOM 103 CB ALA A 8 7.493 -14.154 -16.194 1.00 43.33 C ATOM 0 HA ALA A 8 8.648 -15.305 -14.809 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.282 -14.110 -16.944 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.824 -14.985 -16.419 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.929 -13.221 -16.206 1.00 43.33 H new ATOM 109 N SER A 9 9.458 -13.100 -13.241 1.00 22.43 N ATOM 110 CA SER A 9 10.402 -12.071 -12.820 1.00 5.15 C ATOM 111 C SER A 9 11.662 -12.700 -12.233 1.00 0.41 C ATOM 112 O SER A 9 11.708 -13.902 -11.976 1.00 24.12 O ATOM 113 CB SER A 9 9.754 -11.145 -11.790 1.00 25.31 C ATOM 114 OG SER A 9 8.591 -10.529 -12.317 1.00 53.42 O ATOM 0 H SER A 9 9.100 -13.680 -12.482 1.00 22.43 H new ATOM 0 HA SER A 9 10.681 -11.487 -13.697 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.495 -11.714 -10.897 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.468 -10.380 -11.484 1.00 25.31 H new ATOM 0 HG SER A 9 8.195 -9.944 -11.638 1.00 53.42 H new ATOM 120 N ARG A 10 12.684 -11.875 -12.025 1.00 50.11 N ATOM 121 CA ARG A 10 13.947 -12.348 -11.469 1.00 34.34 C ATOM 122 C ARG A 10 14.035 -12.039 -9.977 1.00 72.10 C ATOM 123 O ARG A 10 13.775 -10.915 -9.549 1.00 31.13 O ATOM 124 CB ARG A 10 15.125 -11.706 -12.205 1.00 33.42 C ATOM 125 CG ARG A 10 14.980 -11.722 -13.718 1.00 13.14 C ATOM 126 CD ARG A 10 15.011 -13.140 -14.265 1.00 44.41 C ATOM 127 NE ARG A 10 14.956 -13.165 -15.724 1.00 11.22 N ATOM 128 CZ ARG A 10 15.169 -14.257 -16.449 1.00 12.24 C ATOM 129 NH1 ARG A 10 15.450 -15.408 -15.853 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 15.102 -14.200 -17.773 1.00 12.20 N ATOM 0 H ARG A 10 12.662 -10.877 -12.233 1.00 50.11 H new ATOM 0 HA ARG A 10 13.991 -13.429 -11.601 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.233 -10.674 -11.870 1.00 33.42 H new ATOM 0 HB3 ARG A 10 16.042 -12.228 -11.931 1.00 33.42 H new ATOM 0 HG2 ARG A 10 14.043 -11.242 -14.000 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.784 -11.140 -14.168 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.920 -13.639 -13.928 1.00 44.41 H new ATOM 0 HD3 ARG A 10 14.170 -13.703 -13.861 1.00 44.41 H new ATOM 0 HE ARG A 10 14.742 -12.296 -16.213 1.00 11.22 H new ATOM 0 HH11 ARG A 10 15.503 -15.456 -14.835 1.00 61.42 H new ATOM 0 HH12 ARG A 10 15.613 -16.245 -16.412 1.00 61.42 H new ATOM 0 HH21 ARG A 10 14.887 -13.317 -18.235 1.00 12.20 H new ATOM 0 HH22 ARG A 10 15.266 -15.040 -18.329 1.00 12.20 H new ATOM 144 N CYS A 11 14.402 -13.046 -9.191 1.00 65.31 N ATOM 145 CA CYS A 11 14.523 -12.884 -7.747 1.00 73.31 C ATOM 146 C CYS A 11 15.670 -13.728 -7.200 1.00 31.33 C ATOM 147 O CYS A 11 16.334 -14.450 -7.945 1.00 31.22 O ATOM 148 CB CYS A 11 13.214 -13.273 -7.058 1.00 34.22 C ATOM 149 SG CYS A 11 12.877 -15.063 -7.058 1.00 75.14 S ATOM 0 H CYS A 11 14.621 -13.983 -9.530 1.00 65.31 H new ATOM 0 HA CYS A 11 14.736 -11.835 -7.540 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.239 -12.919 -6.027 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.389 -12.759 -7.552 1.00 34.22 H new ATOM 154 N SER A 12 15.896 -13.633 -5.894 1.00 0.14 N ATOM 155 CA SER A 12 16.966 -14.385 -5.247 1.00 52.12 C ATOM 156 C SER A 12 16.461 -15.058 -3.973 1.00 40.24 C ATOM 157 O SER A 12 15.437 -14.679 -3.404 1.00 64.52 O ATOM 158 CB SER A 12 18.141 -13.463 -4.918 1.00 31.51 C ATOM 159 OG SER A 12 19.054 -13.396 -5.999 1.00 44.41 O ATOM 0 H SER A 12 15.353 -13.043 -5.263 1.00 0.14 H new ATOM 0 HA SER A 12 17.303 -15.157 -5.938 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.770 -12.464 -4.688 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.653 -13.825 -4.027 1.00 31.51 H new ATOM 0 HG SER A 12 19.795 -12.799 -5.765 1.00 44.41 H new ATOM 165 N PRO A 13 17.198 -16.080 -3.514 1.00 24.32 N ATOM 166 CA PRO A 13 16.847 -16.828 -2.303 1.00 60.42 C ATOM 167 C PRO A 13 17.031 -16.000 -1.036 1.00 71.01 C ATOM 168 O PRO A 13 16.498 -16.337 0.021 1.00 74.03 O ATOM 169 CB PRO A 13 17.824 -18.006 -2.318 1.00 4.45 C ATOM 170 CG PRO A 13 18.991 -17.521 -3.106 1.00 53.31 C ATOM 171 CD PRO A 13 18.430 -16.586 -4.141 1.00 1.04 C ATOM 0 HA PRO A 13 15.798 -17.126 -2.298 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.119 -18.289 -1.307 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.375 -18.887 -2.777 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.709 -17.009 -2.465 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.518 -18.352 -3.575 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.125 -15.778 -4.371 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.221 -17.103 -5.078 1.00 1.04 H new ATOM 179 N LYS A 14 17.787 -14.913 -1.150 1.00 72.01 N ATOM 180 CA LYS A 14 18.040 -14.034 -0.014 1.00 72.32 C ATOM 181 C LYS A 14 17.045 -12.879 0.011 1.00 63.30 C ATOM 182 O LYS A 14 16.621 -12.436 1.078 1.00 12.54 O ATOM 183 CB LYS A 14 19.468 -13.490 -0.073 1.00 14.54 C ATOM 184 CG LYS A 14 20.527 -14.571 -0.210 1.00 61.00 C ATOM 185 CD LYS A 14 21.929 -13.999 -0.081 1.00 45.10 C ATOM 186 CE LYS A 14 22.451 -13.497 -1.419 1.00 32.43 C ATOM 187 NZ LYS A 14 21.986 -12.113 -1.713 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.235 -14.620 -2.018 1.00 72.01 H new ATOM 0 HA LYS A 14 17.917 -14.616 0.899 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.551 -12.803 -0.915 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.665 -12.913 0.830 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.372 -15.332 0.555 1.00 61.00 H new ATOM 0 HG3 LYS A 14 20.422 -15.064 -1.176 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.925 -13.181 0.639 1.00 45.10 H new ATOM 0 HD3 LYS A 14 22.601 -14.764 0.309 1.00 45.10 H new ATOM 0 HE2 LYS A 14 23.541 -13.521 -1.415 1.00 32.43 H new ATOM 0 HE3 LYS A 14 22.120 -14.167 -2.212 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 22.711 -11.614 -2.267 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 21.100 -12.152 -2.257 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 21.822 -11.605 -0.820 1.00 64.13 H new ATOM 201 N ASN A 15 16.674 -12.396 -1.170 1.00 73.33 N ATOM 202 CA ASN A 15 15.728 -11.292 -1.283 1.00 14.32 C ATOM 203 C ASN A 15 14.499 -11.709 -2.085 1.00 31.45 C ATOM 204 O ASN A 15 14.228 -11.161 -3.154 1.00 73.52 O ATOM 205 CB ASN A 15 16.395 -10.085 -1.943 1.00 20.35 C ATOM 206 CG ASN A 15 17.232 -9.282 -0.965 1.00 54.24 C ATOM 207 OD1 ASN A 15 17.289 -9.595 0.224 1.00 4.04 O ATOM 208 ND2 ASN A 15 17.888 -8.240 -1.464 1.00 75.12 N ATOM 0 H ASN A 15 17.014 -12.752 -2.063 1.00 73.33 H new ATOM 0 HA ASN A 15 15.409 -11.017 -0.278 1.00 14.32 H new ATOM 0 HB2 ASN A 15 17.026 -10.426 -2.764 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.629 -9.441 -2.376 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.468 -7.663 -0.855 1.00 75.12 H new ATOM 0 HD22 ASN A 15 17.812 -8.017 -2.456 1.00 75.12 H new ATOM 215 N ASP A 16 13.758 -12.680 -1.562 1.00 24.31 N ATOM 216 CA ASP A 16 12.557 -13.169 -2.229 1.00 0.44 C ATOM 217 C ASP A 16 11.360 -12.277 -1.916 1.00 51.11 C ATOM 218 O ASP A 16 10.831 -12.297 -0.804 1.00 12.13 O ATOM 219 CB ASP A 16 12.261 -14.609 -1.802 1.00 11.43 C ATOM 220 CG ASP A 16 10.897 -15.081 -2.263 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.117 -15.561 -1.415 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.610 -14.971 -3.475 1.00 42.24 O1- ATOM 0 H ASP A 16 13.968 -13.144 -0.678 1.00 24.31 H new ATOM 0 HA ASP A 16 12.733 -13.146 -3.304 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.027 -15.270 -2.208 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.320 -14.682 -0.716 1.00 11.43 H new ATOM 227 N LYS A 17 10.939 -11.494 -2.903 1.00 23.35 N ATOM 228 CA LYS A 17 9.805 -10.593 -2.735 1.00 42.15 C ATOM 229 C LYS A 17 8.783 -10.791 -3.850 1.00 51.55 C ATOM 230 O LYS A 17 8.418 -9.843 -4.546 1.00 62.31 O ATOM 231 CB LYS A 17 10.280 -9.139 -2.716 1.00 23.24 C ATOM 232 CG LYS A 17 11.078 -8.776 -1.476 1.00 75.45 C ATOM 233 CD LYS A 17 12.551 -9.111 -1.643 1.00 63.25 C ATOM 234 CE LYS A 17 13.434 -8.141 -0.874 1.00 34.24 C ATOM 235 NZ LYS A 17 13.454 -8.444 0.584 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.366 -11.465 -3.829 1.00 23.35 H new ATOM 0 HA LYS A 17 9.327 -10.825 -1.783 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.892 -8.954 -3.599 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.413 -8.482 -2.785 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.967 -7.711 -1.270 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.678 -9.311 -0.615 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.736 -10.127 -1.295 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.814 -9.084 -2.701 1.00 63.25 H new ATOM 0 HE2 LYS A 17 14.449 -8.184 -1.268 1.00 34.24 H new ATOM 0 HE3 LYS A 17 13.075 -7.123 -1.028 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 14.067 -7.760 1.072 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.489 -8.378 0.966 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.820 -9.406 0.734 1.00 14.50 H new ATOM 249 N CYS A 18 8.325 -12.028 -4.014 1.00 5.25 N ATOM 250 CA CYS A 18 7.344 -12.350 -5.043 1.00 75.04 C ATOM 251 C CYS A 18 6.002 -12.722 -4.419 1.00 70.24 C ATOM 252 O CYS A 18 5.938 -13.150 -3.266 1.00 33.01 O ATOM 253 CB CYS A 18 7.850 -13.500 -5.916 1.00 20.31 C ATOM 254 SG CYS A 18 9.015 -12.988 -7.219 1.00 55.44 S ATOM 0 H CYS A 18 8.618 -12.824 -3.447 1.00 5.25 H new ATOM 0 HA CYS A 18 7.202 -11.466 -5.664 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.336 -14.239 -5.279 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.996 -13.992 -6.380 1.00 20.31 H new ATOM 259 N CYS A 19 4.931 -12.556 -5.189 1.00 73.24 N ATOM 260 CA CYS A 19 3.590 -12.873 -4.713 1.00 63.43 C ATOM 261 C CYS A 19 3.536 -14.289 -4.146 1.00 52.23 C ATOM 262 O CYS A 19 4.390 -15.130 -4.425 1.00 22.54 O ATOM 263 CB CYS A 19 2.576 -12.727 -5.849 1.00 61.42 C ATOM 264 SG CYS A 19 1.847 -11.063 -5.987 1.00 33.31 S ATOM 0 H CYS A 19 4.966 -12.204 -6.146 1.00 73.24 H new ATOM 0 HA CYS A 19 3.337 -12.172 -3.918 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.064 -12.977 -6.791 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.775 -13.452 -5.702 1.00 61.42 H new ATOM 0 HG CYS A 19 1.005 -11.039 -6.977 1.00 33.31 H new ATOM 269 N PRO A 20 2.506 -14.560 -3.329 1.00 55.32 N ATOM 270 CA PRO A 20 2.314 -15.873 -2.706 1.00 64.03 C ATOM 271 C PRO A 20 1.919 -16.943 -3.718 1.00 53.22 C ATOM 272 O PRO A 20 1.764 -16.659 -4.906 1.00 4.23 O ATOM 273 CB PRO A 20 1.175 -15.631 -1.713 1.00 1.15 C ATOM 274 CG PRO A 20 0.426 -14.469 -2.270 1.00 72.13 C ATOM 275 CD PRO A 20 1.451 -13.605 -2.952 1.00 53.44 C ATOM 0 HA PRO A 20 3.230 -16.243 -2.244 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.535 -16.509 -1.624 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.559 -15.414 -0.716 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.338 -14.798 -2.974 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.085 -13.919 -1.480 1.00 72.13 H new ATOM 0 HD2 PRO A 20 1.035 -13.101 -3.824 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.830 -12.830 -2.286 1.00 53.44 H new ATOM 283 N ASN A 21 1.758 -18.172 -3.241 1.00 0.34 N ATOM 284 CA ASN A 21 1.381 -19.285 -4.105 1.00 31.11 C ATOM 285 C ASN A 21 2.458 -19.550 -5.152 1.00 11.01 C ATOM 286 O ASN A 21 2.177 -20.075 -6.229 1.00 61.11 O ATOM 287 CB ASN A 21 0.046 -18.993 -4.794 1.00 21.30 C ATOM 288 CG ASN A 21 -0.927 -18.268 -3.885 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.398 -17.175 -4.205 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.233 -18.872 -2.743 1.00 70.15 N ATOM 0 H ASN A 21 1.883 -18.423 -2.260 1.00 0.34 H new ATOM 0 HA ASN A 21 1.276 -20.175 -3.484 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.224 -18.391 -5.685 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.401 -19.930 -5.126 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -1.881 -18.431 -2.091 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -0.820 -19.777 -2.518 1.00 70.15 H new ATOM 297 N TYR A 22 3.693 -19.184 -4.827 1.00 51.04 N ATOM 298 CA TYR A 22 4.814 -19.379 -5.739 1.00 1.12 C ATOM 299 C TYR A 22 6.023 -19.949 -5.003 1.00 52.41 C ATOM 300 O TYR A 22 5.963 -20.223 -3.803 1.00 62.51 O ATOM 301 CB TYR A 22 5.188 -18.059 -6.412 1.00 61.10 C ATOM 302 CG TYR A 22 4.196 -17.611 -7.461 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.717 -18.500 -8.417 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.737 -16.300 -7.498 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.811 -18.095 -9.378 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.830 -15.887 -8.455 1.00 21.41 C ATOM 307 CZ TYR A 22 2.370 -16.788 -9.392 1.00 34.11 C ATOM 308 OH TYR A 22 1.467 -16.380 -10.347 1.00 55.13 O ATOM 0 H TYR A 22 3.943 -18.750 -3.938 1.00 51.04 H new ATOM 0 HA TYR A 22 4.507 -20.093 -6.503 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.273 -17.284 -5.650 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.170 -18.162 -6.873 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.059 -19.524 -8.408 1.00 3.31 H new ATOM 0 HD2 TYR A 22 4.095 -15.591 -6.766 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.450 -18.798 -10.114 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.483 -14.864 -8.469 1.00 21.41 H new ATOM 0 HH TYR A 22 1.259 -15.431 -10.216 1.00 55.13 H new ATOM 318 N LYS A 23 7.122 -20.123 -5.729 1.00 54.25 N ATOM 319 CA LYS A 23 8.348 -20.656 -5.148 1.00 45.31 C ATOM 320 C LYS A 23 9.573 -20.152 -5.902 1.00 22.33 C ATOM 321 O LYS A 23 9.833 -20.567 -7.032 1.00 40.30 O ATOM 322 CB LYS A 23 8.320 -22.186 -5.164 1.00 73.10 C ATOM 323 CG LYS A 23 9.131 -22.822 -4.047 1.00 15.21 C ATOM 324 CD LYS A 23 10.612 -22.854 -4.383 1.00 24.44 C ATOM 325 CE LYS A 23 11.426 -23.473 -3.257 1.00 3.21 C ATOM 326 NZ LYS A 23 12.860 -23.625 -3.628 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.188 -19.902 -6.723 1.00 54.25 H new ATOM 0 HA LYS A 23 8.412 -20.310 -4.116 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.286 -22.523 -5.088 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.700 -22.538 -6.123 1.00 73.10 H new ATOM 0 HG2 LYS A 23 8.979 -22.265 -3.123 1.00 15.21 H new ATOM 0 HG3 LYS A 23 8.775 -23.837 -3.870 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.766 -23.423 -5.300 1.00 24.44 H new ATOM 0 HD3 LYS A 23 10.965 -21.840 -4.574 1.00 24.44 H new ATOM 0 HE2 LYS A 23 11.345 -22.850 -2.366 1.00 3.21 H new ATOM 0 HE3 LYS A 23 11.011 -24.448 -3.003 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 13.381 -24.050 -2.834 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 12.939 -24.240 -4.463 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 13.263 -22.691 -3.846 1.00 45.31 H new ATOM 340 N CYS A 24 10.323 -19.254 -5.271 1.00 62.15 N ATOM 341 CA CYS A 24 11.522 -18.693 -5.883 1.00 54.24 C ATOM 342 C CYS A 24 12.507 -19.795 -6.259 1.00 11.13 C ATOM 343 O CYS A 24 12.977 -20.543 -5.401 1.00 75.22 O ATOM 344 CB CYS A 24 12.190 -17.701 -4.928 1.00 41.15 C ATOM 345 SG CYS A 24 13.306 -16.517 -5.747 1.00 25.54 S ATOM 0 H CYS A 24 10.121 -18.899 -4.336 1.00 62.15 H new ATOM 0 HA CYS A 24 11.225 -18.170 -6.792 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.416 -17.147 -4.397 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.754 -18.257 -4.179 1.00 41.15 H new ATOM 350 N SER A 25 12.815 -19.891 -7.549 1.00 32.52 N ATOM 351 CA SER A 25 13.741 -20.904 -8.040 1.00 1.12 C ATOM 352 C SER A 25 15.169 -20.364 -8.076 1.00 34.44 C ATOM 353 O SER A 25 15.489 -19.480 -8.869 1.00 4.33 O ATOM 354 CB SER A 25 13.326 -21.371 -9.437 1.00 12.42 C ATOM 355 OG SER A 25 14.265 -22.289 -9.969 1.00 23.12 O ATOM 0 H SER A 25 12.437 -19.279 -8.272 1.00 32.52 H new ATOM 0 HA SER A 25 13.708 -21.752 -7.356 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.342 -21.839 -9.390 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.239 -20.510 -10.100 1.00 12.42 H new ATOM 0 HG SER A 25 13.976 -22.573 -10.861 1.00 23.12 H new ATOM 361 N SER A 26 16.021 -20.903 -7.210 1.00 52.34 N ATOM 362 CA SER A 26 17.412 -20.475 -7.139 1.00 21.21 C ATOM 363 C SER A 26 18.184 -20.925 -8.376 1.00 34.35 C ATOM 364 O SER A 26 19.281 -20.437 -8.650 1.00 13.44 O ATOM 365 CB SER A 26 18.076 -21.034 -5.879 1.00 74.32 C ATOM 366 OG SER A 26 17.220 -20.915 -4.755 1.00 45.15 O ATOM 0 H SER A 26 15.772 -21.637 -6.548 1.00 52.34 H new ATOM 0 HA SER A 26 17.429 -19.386 -7.098 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.334 -22.082 -6.034 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.008 -20.501 -5.688 1.00 74.32 H new ATOM 0 HG SER A 26 17.667 -21.281 -3.963 1.00 45.15 H new ATOM 372 N LYS A 27 17.602 -21.859 -9.121 1.00 3.33 N ATOM 373 CA LYS A 27 18.231 -22.375 -10.331 1.00 11.51 C ATOM 374 C LYS A 27 18.349 -21.285 -11.391 1.00 70.43 C ATOM 375 O LYS A 27 19.448 -20.959 -11.840 1.00 4.43 O ATOM 376 CB LYS A 27 17.430 -23.555 -10.884 1.00 73.31 C ATOM 377 CG LYS A 27 17.866 -24.901 -10.329 1.00 63.31 C ATOM 378 CD LYS A 27 17.067 -25.281 -9.095 1.00 11.12 C ATOM 379 CE LYS A 27 16.114 -26.432 -9.379 1.00 54.41 C ATOM 380 NZ LYS A 27 16.843 -27.710 -9.616 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.695 -22.274 -8.908 1.00 3.33 H new ATOM 0 HA LYS A 27 19.234 -22.715 -10.072 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.374 -23.404 -10.659 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.526 -23.571 -11.970 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.743 -25.668 -11.094 1.00 63.31 H new ATOM 0 HG3 LYS A 27 18.927 -24.867 -10.080 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.748 -25.561 -8.292 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.501 -24.417 -8.746 1.00 11.12 H new ATOM 0 HE2 LYS A 27 15.431 -26.554 -8.538 1.00 54.41 H new ATOM 0 HE3 LYS A 27 15.506 -26.193 -10.252 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 16.188 -28.510 -9.503 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 17.232 -27.714 -10.581 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 17.619 -27.799 -8.930 1.00 44.32 H new ATOM 394 N ASP A 28 17.211 -20.726 -11.786 1.00 70.12 N ATOM 395 CA ASP A 28 17.187 -19.670 -12.792 1.00 12.34 C ATOM 396 C ASP A 28 16.918 -18.313 -12.149 1.00 30.23 C ATOM 397 O ASP A 28 16.654 -17.328 -12.841 1.00 2.20 O ATOM 398 CB ASP A 28 16.121 -19.968 -13.848 1.00 23.31 C ATOM 399 CG ASP A 28 16.718 -20.502 -15.136 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.298 -19.701 -15.898 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.602 -21.720 -15.383 1.00 74.32 O1- ATOM 0 H ASP A 28 16.293 -20.986 -11.425 1.00 70.12 H new ATOM 0 HA ASP A 28 18.165 -19.637 -13.272 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.412 -20.695 -13.450 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.559 -19.058 -14.061 1.00 23.31 H new ATOM 406 N LEU A 29 16.984 -18.269 -10.823 1.00 12.24 N ATOM 407 CA LEU A 29 16.748 -17.032 -10.087 1.00 14.53 C ATOM 408 C LEU A 29 15.431 -16.389 -10.510 1.00 31.13 C ATOM 409 O LEU A 29 15.344 -15.170 -10.660 1.00 63.14 O ATOM 410 CB LEU A 29 17.902 -16.053 -10.310 1.00 14.51 C ATOM 411 CG LEU A 29 19.266 -16.492 -9.779 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.349 -15.518 -10.217 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.237 -16.612 -8.262 1.00 71.40 C ATOM 0 H LEU A 29 17.199 -19.075 -10.236 1.00 12.24 H new ATOM 0 HA LEU A 29 16.688 -17.276 -9.026 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.993 -15.868 -11.380 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.641 -15.103 -9.843 1.00 14.51 H new ATOM 0 HG LEU A 29 19.497 -17.472 -10.196 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.313 -15.847 -9.829 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.388 -15.483 -11.306 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.123 -14.524 -9.830 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.217 -16.926 -7.903 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.983 -15.646 -7.825 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.490 -17.350 -7.970 1.00 71.40 H new ATOM 425 N TRP A 30 14.410 -17.216 -10.700 1.00 32.21 N ATOM 426 CA TRP A 30 13.096 -16.728 -11.105 1.00 53.11 C ATOM 427 C TRP A 30 11.995 -17.372 -10.269 1.00 14.33 C ATOM 428 O TRP A 30 12.127 -18.511 -9.823 1.00 3.31 O ATOM 429 CB TRP A 30 12.859 -17.011 -12.589 1.00 44.30 C ATOM 430 CG TRP A 30 12.529 -18.445 -12.874 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.254 -19.542 -12.505 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.391 -18.937 -13.591 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.636 -20.686 -12.949 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.491 -20.342 -13.616 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.297 -18.328 -14.210 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.538 -21.144 -14.240 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.353 -19.125 -14.828 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.477 -20.521 -14.839 1.00 2.33 C ATOM 0 H TRP A 30 14.466 -18.227 -10.580 1.00 32.21 H new ATOM 0 HA TRP A 30 13.069 -15.651 -10.940 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.045 -16.380 -12.947 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.750 -16.732 -13.152 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.178 -19.514 -11.946 1.00 70.05 H new ATOM 0 HE1 TRP A 30 12.975 -21.637 -12.805 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.191 -17.253 -14.206 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.633 -22.220 -14.251 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.504 -18.664 -15.311 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.721 -21.116 -15.329 1.00 2.33 H new ATOM 449 N CYS A 31 10.908 -16.634 -10.061 1.00 52.24 N ATOM 450 CA CYS A 31 9.784 -17.132 -9.278 1.00 15.54 C ATOM 451 C CYS A 31 9.073 -18.268 -10.010 1.00 65.10 C ATOM 452 O CYS A 31 8.410 -18.049 -11.024 1.00 65.15 O ATOM 453 CB CYS A 31 8.797 -16.001 -8.988 1.00 31.53 C ATOM 454 SG CYS A 31 9.575 -14.476 -8.364 1.00 20.04 S ATOM 0 H CYS A 31 10.783 -15.689 -10.424 1.00 52.24 H new ATOM 0 HA CYS A 31 10.172 -17.517 -8.335 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.249 -15.769 -9.901 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.067 -16.349 -8.257 1.00 31.53 H new ATOM 459 N LYS A 32 9.217 -19.481 -9.489 1.00 72.54 N ATOM 460 CA LYS A 32 8.588 -20.652 -10.090 1.00 32.34 C ATOM 461 C LYS A 32 7.195 -20.880 -9.509 1.00 33.23 C ATOM 462 O LYS A 32 6.807 -20.239 -8.531 1.00 31.12 O ATOM 463 CB LYS A 32 9.454 -21.893 -9.866 1.00 55.02 C ATOM 464 CG LYS A 32 10.351 -22.228 -11.045 1.00 75.53 C ATOM 465 CD LYS A 32 10.953 -23.617 -10.911 1.00 62.23 C ATOM 466 CE LYS A 32 11.492 -24.123 -12.239 1.00 11.23 C ATOM 467 NZ LYS A 32 11.571 -25.609 -12.277 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.764 -19.680 -8.651 1.00 72.54 H new ATOM 0 HA LYS A 32 8.491 -20.472 -11.161 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.072 -21.740 -8.982 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.807 -22.745 -9.659 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.776 -22.167 -11.969 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.150 -21.490 -11.117 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.757 -23.596 -10.175 1.00 62.23 H new ATOM 0 HD3 LYS A 32 10.197 -24.308 -10.538 1.00 62.23 H new ATOM 0 HE2 LYS A 32 10.851 -23.773 -13.048 1.00 11.23 H new ATOM 0 HE3 LYS A 32 12.482 -23.702 -12.413 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 11.943 -25.913 -13.199 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.203 -25.942 -11.521 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 10.622 -26.011 -12.137 1.00 60.44 H new ATOM 481 N TYR A 33 6.449 -21.796 -10.116 1.00 42.53 N ATOM 482 CA TYR A 33 5.100 -22.108 -9.659 1.00 13.01 C ATOM 483 C TYR A 33 5.135 -23.044 -8.455 1.00 25.31 C ATOM 484 O TYR A 33 5.968 -23.947 -8.379 1.00 63.32 O ATOM 485 CB TYR A 33 4.291 -22.743 -10.790 1.00 71.53 C ATOM 486 CG TYR A 33 3.002 -22.014 -11.097 1.00 65.34 C ATOM 487 CD1 TYR A 33 2.785 -21.443 -12.344 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.003 -21.895 -10.139 1.00 3.42 C ATOM 489 CE1 TYR A 33 1.609 -20.774 -12.630 1.00 54.04 C ATOM 490 CE2 TYR A 33 0.824 -21.230 -10.415 1.00 30.42 C ATOM 491 CZ TYR A 33 0.632 -20.671 -11.662 1.00 65.33 C ATOM 492 OH TYR A 33 -0.541 -20.006 -11.940 1.00 74.12 O ATOM 0 H TYR A 33 6.755 -22.335 -10.926 1.00 42.53 H new ATOM 0 HA TYR A 33 4.621 -21.176 -9.357 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.904 -22.774 -11.691 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.061 -23.775 -10.525 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.548 -21.523 -13.104 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.151 -22.330 -9.162 1.00 3.42 H new ATOM 0 HE1 TYR A 33 1.457 -20.335 -13.605 1.00 54.04 H new ATOM 0 HE2 TYR A 33 0.057 -21.148 -9.659 1.00 30.42 H new ATOM 0 HH TYR A 33 -1.123 -20.026 -11.152 1.00 74.12 H new