USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 227 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 7 HIS : no HD1:sc= -0.0341 X(o=-0.034,f=-0.033) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 167:sc= -0.06 (180deg=-0.47) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.340 2.108 2.124 1.00 0.00 N ATOM 57 CA PRO A 5 17.160 2.440 2.910 1.00 0.00 C ATOM 58 C PRO A 5 16.040 3.017 2.040 1.00 0.00 C ATOM 59 O PRO A 5 14.875 2.898 2.410 1.00 0.00 O ATOM 60 CB PRO A 5 17.632 3.404 4.005 1.00 0.00 C ATOM 61 CG PRO A 5 18.946 3.968 3.465 1.00 0.00 C ATOM 62 CD PRO A 5 19.506 2.811 2.639 1.00 0.00 C ATOM 0 HA PRO A 5 16.718 1.551 3.360 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.902 4.194 4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.780 2.888 4.954 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.783 4.857 2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.623 4.254 4.270 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.136 3.176 1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.123 2.153 3.251 1.00 0.00 H new ATOM 70 N VAL A 6 16.360 3.620 0.890 1.00 0.00 N ATOM 71 CA VAL A 6 15.381 4.187 -0.028 1.00 0.00 C ATOM 72 C VAL A 6 14.523 3.047 -0.590 1.00 0.00 C ATOM 73 O VAL A 6 13.302 3.189 -0.657 1.00 0.00 O ATOM 74 CB VAL A 6 16.099 4.984 -1.140 1.00 0.00 C ATOM 75 CG1 VAL A 6 15.093 5.710 -2.045 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.072 6.029 -0.564 1.00 0.00 C ATOM 0 H VAL A 6 17.323 3.727 0.571 1.00 0.00 H new ATOM 0 HA VAL A 6 14.726 4.887 0.490 1.00 0.00 H new ATOM 0 HB VAL A 6 16.661 4.252 -1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 6 15.630 6.261 -2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.432 4.980 -2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 6 14.502 6.404 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.555 6.566 -1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 6 16.522 6.734 0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.830 5.528 0.038 1.00 0.00 H new ATOM 86 N HIS A 7 15.126 1.915 -0.982 1.00 0.00 N ATOM 87 CA HIS A 7 14.368 0.786 -1.514 1.00 0.00 C ATOM 88 C HIS A 7 13.475 0.230 -0.407 1.00 0.00 C ATOM 89 O HIS A 7 12.297 -0.027 -0.645 1.00 0.00 O ATOM 90 CB HIS A 7 15.286 -0.334 -2.030 1.00 0.00 C ATOM 91 CG HIS A 7 16.451 0.076 -2.894 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.508 1.076 -3.842 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.677 -0.524 -2.852 1.00 0.00 C ATOM 94 CE1 HIS A 7 17.761 1.091 -4.336 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.520 0.162 -3.726 1.00 0.00 N ATOM 0 H HIS A 7 16.134 1.763 -0.939 1.00 0.00 H new ATOM 0 HA HIS A 7 13.774 1.143 -2.356 1.00 0.00 H new ATOM 0 HB2 HIS A 7 15.678 -0.874 -1.168 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.676 -1.037 -2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 7 17.946 -1.378 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.108 1.756 -5.113 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.515 -0.007 -3.874 1.00 0.00 H new ATOM 103 N LEU A 8 14.013 0.074 0.809 1.00 0.00 N ATOM 104 CA LEU A 8 13.243 -0.434 1.945 1.00 0.00 C ATOM 105 C LEU A 8 12.044 0.488 2.164 1.00 0.00 C ATOM 106 O LEU A 8 10.925 0.009 2.345 1.00 0.00 O ATOM 107 CB LEU A 8 14.113 -0.550 3.213 1.00 0.00 C ATOM 108 CG LEU A 8 14.844 -1.898 3.402 1.00 0.00 C ATOM 109 CD1 LEU A 8 13.855 -3.047 3.642 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.778 -2.244 2.237 1.00 0.00 C ATOM 0 H LEU A 8 14.984 0.294 1.029 1.00 0.00 H new ATOM 0 HA LEU A 8 12.891 -1.442 1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.857 0.247 3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.480 -0.376 4.083 1.00 0.00 H new ATOM 0 HG LEU A 8 15.465 -1.774 4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.405 -3.979 3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 8 13.271 -2.843 4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.186 -3.136 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.261 -3.202 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.201 -2.308 1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.537 -1.468 2.137 1.00 0.00 H new ATOM 122 N LYS A 9 12.259 1.808 2.112 1.00 0.00 N ATOM 123 CA LYS A 9 11.208 2.808 2.274 1.00 0.00 C ATOM 124 C LYS A 9 10.167 2.585 1.181 1.00 0.00 C ATOM 125 O LYS A 9 8.984 2.494 1.490 1.00 0.00 O ATOM 126 CB LYS A 9 11.797 4.238 2.213 1.00 0.00 C ATOM 127 CG LYS A 9 11.699 5.032 3.528 1.00 0.00 C ATOM 128 CD LYS A 9 12.562 4.455 4.664 1.00 0.00 C ATOM 129 CE LYS A 9 12.798 5.455 5.812 1.00 0.00 C ATOM 130 NZ LYS A 9 11.563 5.849 6.535 1.00 0.00 N ATOM 0 H LYS A 9 13.182 2.212 1.954 1.00 0.00 H new ATOM 0 HA LYS A 9 10.736 2.703 3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.845 4.172 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.283 4.795 1.429 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.000 6.063 3.343 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.658 5.057 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.079 3.562 5.061 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.524 4.143 4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.498 5.017 6.523 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.271 6.350 5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.803 6.522 7.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.900 6.297 5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.120 5.005 6.951 1.00 0.00 H new ATOM 144 N ARG A 10 10.582 2.454 -0.080 1.00 0.00 N ATOM 145 CA ARG A 10 9.685 2.239 -1.211 1.00 0.00 C ATOM 146 C ARG A 10 8.837 0.977 -1.045 1.00 0.00 C ATOM 147 O ARG A 10 7.654 1.012 -1.374 1.00 0.00 O ATOM 148 CB ARG A 10 10.523 2.148 -2.502 1.00 0.00 C ATOM 149 CG ARG A 10 9.695 2.242 -3.793 1.00 0.00 C ATOM 150 CD ARG A 10 9.313 3.695 -4.125 1.00 0.00 C ATOM 151 NE ARG A 10 7.853 3.926 -4.169 1.00 0.00 N ATOM 152 CZ ARG A 10 7.006 3.636 -5.171 1.00 0.00 C ATOM 153 NH1 ARG A 10 7.438 3.024 -6.274 1.00 0.00 N ATOM 154 NH2 ARG A 10 5.719 3.966 -5.061 1.00 0.00 N ATOM 0 H ARG A 10 11.566 2.495 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 10 8.995 3.081 -1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.264 2.947 -2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.071 1.206 -2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.264 1.818 -4.621 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.790 1.644 -3.688 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.755 4.358 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.745 3.965 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 10 7.440 4.356 -3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.422 2.770 -6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.785 2.809 -7.027 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.383 4.436 -4.220 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.070 3.749 -5.818 1.00 0.00 H new ATOM 168 N LEU A 11 9.412 -0.126 -0.559 1.00 0.00 N ATOM 169 CA LEU A 11 8.716 -1.401 -0.386 1.00 0.00 C ATOM 170 C LEU A 11 7.780 -1.351 0.807 1.00 0.00 C ATOM 171 O LEU A 11 6.834 -2.132 0.898 1.00 0.00 O ATOM 172 CB LEU A 11 9.728 -2.559 -0.252 1.00 0.00 C ATOM 173 CG LEU A 11 10.064 -3.291 -1.570 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.861 -4.080 -2.105 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.599 -2.357 -2.663 1.00 0.00 C ATOM 0 H LEU A 11 10.390 -0.157 -0.270 1.00 0.00 H new ATOM 0 HA LEU A 11 8.111 -1.583 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.652 -2.166 0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.334 -3.285 0.459 1.00 0.00 H new ATOM 0 HG LEU A 11 10.863 -3.987 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.138 -4.581 -3.033 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.557 -4.824 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.033 -3.397 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.815 -2.935 -3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.851 -1.598 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.512 -1.874 -2.314 1.00 0.00 H new ATOM 187 N LYS A 12 8.055 -0.486 1.778 1.00 0.00 N ATOM 188 CA LYS A 12 7.189 -0.346 2.940 1.00 0.00 C ATOM 189 C LYS A 12 6.056 0.612 2.585 1.00 0.00 C ATOM 190 O LYS A 12 4.921 0.333 2.949 1.00 0.00 O ATOM 191 CB LYS A 12 8.007 0.018 4.180 1.00 0.00 C ATOM 192 CG LYS A 12 8.322 -1.236 5.026 1.00 0.00 C ATOM 193 CD LYS A 12 9.174 -2.315 4.317 1.00 0.00 C ATOM 194 CE LYS A 12 8.515 -3.703 4.170 1.00 0.00 C ATOM 195 NZ LYS A 12 7.290 -3.724 3.328 1.00 0.00 N ATOM 0 H LYS A 12 8.870 0.127 1.782 1.00 0.00 H new ATOM 0 HA LYS A 12 6.715 -1.290 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.937 0.500 3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.456 0.739 4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.843 -0.922 5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.381 -1.688 5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.434 -1.950 3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.107 -2.433 4.867 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.244 -4.393 3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.264 -4.078 5.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.041 -4.708 3.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.506 -3.278 3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.465 -3.200 2.447 1.00 0.00 H new ATOM 209 N LEU A 13 6.339 1.673 1.831 1.00 0.00 N ATOM 210 CA LEU A 13 5.353 2.649 1.391 1.00 0.00 C ATOM 211 C LEU A 13 4.348 1.926 0.503 1.00 0.00 C ATOM 212 O LEU A 13 3.153 2.085 0.700 1.00 0.00 O ATOM 213 CB LEU A 13 6.043 3.801 0.639 1.00 0.00 C ATOM 214 CG LEU A 13 5.061 4.799 -0.011 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.168 5.499 1.019 1.00 0.00 C ATOM 216 CD2 LEU A 13 5.862 5.850 -0.790 1.00 0.00 C ATOM 0 H LEU A 13 7.283 1.879 1.504 1.00 0.00 H new ATOM 0 HA LEU A 13 4.836 3.089 2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.688 4.340 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.687 3.383 -0.135 1.00 0.00 H new ATOM 0 HG LEU A 13 4.407 4.236 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.497 6.190 0.509 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.582 4.755 1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.790 6.051 1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.177 6.560 -1.253 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.527 6.380 -0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.452 5.358 -1.563 1.00 0.00 H new ATOM 228 N LEU A 14 4.827 1.115 -0.448 1.00 0.00 N ATOM 229 CA LEU A 14 3.974 0.354 -1.354 1.00 0.00 C ATOM 230 C LEU A 14 3.044 -0.568 -0.567 1.00 0.00 C ATOM 231 O LEU A 14 1.871 -0.666 -0.905 1.00 0.00 O ATOM 232 CB LEU A 14 4.856 -0.422 -2.347 1.00 0.00 C ATOM 233 CG LEU A 14 4.065 -1.232 -3.401 1.00 0.00 C ATOM 234 CD1 LEU A 14 4.873 -1.281 -4.705 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.789 -2.677 -2.959 1.00 0.00 C ATOM 0 H LEU A 14 5.824 0.971 -0.607 1.00 0.00 H new ATOM 0 HA LEU A 14 3.338 1.033 -1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.509 0.282 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.498 -1.103 -1.789 1.00 0.00 H new ATOM 0 HG LEU A 14 3.106 -0.730 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.322 -1.851 -5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.038 -0.267 -5.069 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.834 -1.760 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.231 -3.196 -3.739 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.734 -3.191 -2.786 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.205 -2.671 -2.038 1.00 0.00 H new ATOM 247 N LEU A 15 3.556 -1.242 0.469 1.00 0.00 N ATOM 248 CA LEU A 15 2.753 -2.147 1.284 1.00 0.00 C ATOM 249 C LEU A 15 1.664 -1.372 2.031 1.00 0.00 C ATOM 250 O LEU A 15 0.511 -1.792 2.037 1.00 0.00 O ATOM 251 CB LEU A 15 3.675 -2.920 2.241 1.00 0.00 C ATOM 252 CG LEU A 15 2.914 -3.830 3.222 1.00 0.00 C ATOM 253 CD1 LEU A 15 2.111 -4.924 2.509 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.926 -4.481 4.175 1.00 0.00 C ATOM 0 H LEU A 15 4.531 -1.173 0.761 1.00 0.00 H new ATOM 0 HA LEU A 15 2.245 -2.869 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.367 -3.527 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.276 -2.209 2.808 1.00 0.00 H new ATOM 0 HG LEU A 15 2.201 -3.211 3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.594 -5.536 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.380 -4.464 1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.787 -5.551 1.927 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.400 -5.129 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.639 -5.071 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.458 -3.705 4.726 1.00 0.00 H new ATOM 266 N LEU A 16 2.029 -0.257 2.670 1.00 0.00 N ATOM 267 CA LEU A 16 1.080 0.572 3.410 1.00 0.00 C ATOM 268 C LEU A 16 0.022 1.121 2.456 1.00 0.00 C ATOM 269 O LEU A 16 -1.158 1.112 2.788 1.00 0.00 O ATOM 270 CB LEU A 16 1.811 1.717 4.132 1.00 0.00 C ATOM 271 CG LEU A 16 2.658 1.251 5.332 1.00 0.00 C ATOM 272 CD1 LEU A 16 3.598 2.379 5.774 1.00 0.00 C ATOM 273 CD2 LEU A 16 1.792 0.817 6.522 1.00 0.00 C ATOM 0 H LEU A 16 2.987 0.093 2.688 1.00 0.00 H new ATOM 0 HA LEU A 16 0.587 -0.040 4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.457 2.230 3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.077 2.445 4.478 1.00 0.00 H new ATOM 0 HG LEU A 16 3.233 0.385 5.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.194 2.044 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.259 2.646 4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.010 3.250 6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.435 0.497 7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.176 1.655 6.849 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.149 -0.010 6.221 1.00 0.00 H new ATOM 285 N LEU A 17 0.431 1.577 1.270 1.00 0.00 N ATOM 286 CA LEU A 17 -0.468 2.114 0.266 1.00 0.00 C ATOM 287 C LEU A 17 -1.435 1.037 -0.207 1.00 0.00 C ATOM 288 O LEU A 17 -2.612 1.332 -0.357 1.00 0.00 O ATOM 289 CB LEU A 17 0.330 2.715 -0.902 1.00 0.00 C ATOM 290 CG LEU A 17 -0.555 3.300 -2.024 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.434 4.457 -1.531 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.349 3.803 -3.157 1.00 0.00 C ATOM 0 H LEU A 17 1.410 1.580 0.984 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.057 2.917 0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.982 3.500 -0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.974 1.944 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.219 2.509 -2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.037 4.833 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.089 4.103 -0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.801 5.258 -1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.266 4.219 -3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.017 4.575 -2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.939 2.974 -3.547 1.00 0.00 H new ATOM 304 N LEU A 18 -0.966 -0.192 -0.447 1.00 0.00 N ATOM 305 CA LEU A 18 -1.807 -1.292 -0.880 1.00 0.00 C ATOM 306 C LEU A 18 -2.895 -1.509 0.175 1.00 0.00 C ATOM 307 O LEU A 18 -4.066 -1.617 -0.176 1.00 0.00 O ATOM 308 CB LEU A 18 -0.924 -2.530 -1.114 1.00 0.00 C ATOM 309 CG LEU A 18 -1.718 -3.830 -1.301 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.632 -3.792 -2.532 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.744 -5.008 -1.425 1.00 0.00 C ATOM 0 H LEU A 18 0.017 -0.444 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.308 -1.079 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.306 -2.363 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.247 -2.647 -0.268 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.357 -3.949 -0.426 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.169 -4.737 -2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.347 -2.976 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.030 -3.637 -3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.306 -5.932 -1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.093 -4.853 -2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.140 -5.078 -0.520 1.00 0.00 H new ATOM 323 N LEU A 19 -2.514 -1.555 1.458 1.00 0.00 N ATOM 324 CA LEU A 19 -3.462 -1.739 2.551 1.00 0.00 C ATOM 325 C LEU A 19 -4.459 -0.578 2.602 1.00 0.00 C ATOM 326 O LEU A 19 -5.650 -0.813 2.795 1.00 0.00 O ATOM 327 CB LEU A 19 -2.721 -1.926 3.870 1.00 0.00 C ATOM 328 CG LEU A 19 -3.629 -2.059 5.110 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.540 -3.292 5.035 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.748 -2.158 6.361 1.00 0.00 C ATOM 0 H LEU A 19 -1.544 -1.466 1.761 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.040 -2.646 2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.097 -2.817 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.051 -1.079 4.017 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.270 -1.179 5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.160 -3.342 5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.179 -3.219 4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.929 -4.192 4.966 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.380 -2.252 7.244 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.101 -3.032 6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.136 -1.260 6.447 1.00 0.00 H new ATOM 342 N LEU A 20 -3.992 0.663 2.420 1.00 0.00 N ATOM 343 CA LEU A 20 -4.851 1.841 2.439 1.00 0.00 C ATOM 344 C LEU A 20 -5.864 1.777 1.295 1.00 0.00 C ATOM 345 O LEU A 20 -7.042 2.036 1.515 1.00 0.00 O ATOM 346 CB LEU A 20 -3.996 3.117 2.363 1.00 0.00 C ATOM 347 CG LEU A 20 -4.820 4.421 2.360 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.625 4.602 3.653 1.00 0.00 C ATOM 349 CD2 LEU A 20 -3.869 5.612 2.186 1.00 0.00 C ATOM 0 H LEU A 20 -3.007 0.873 2.256 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.409 1.864 3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.310 3.134 3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.387 3.081 1.460 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.530 4.366 1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.188 5.534 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.315 3.767 3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.944 4.634 4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.443 6.539 2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.155 5.631 3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.332 5.514 1.242 1.00 0.00 H new ATOM 361 N ILE A 21 -5.418 1.446 0.082 1.00 0.00 N ATOM 362 CA ILE A 21 -6.277 1.338 -1.093 1.00 0.00 C ATOM 363 C ILE A 21 -7.309 0.232 -0.849 1.00 0.00 C ATOM 364 O ILE A 21 -8.482 0.436 -1.154 1.00 0.00 O ATOM 365 CB ILE A 21 -5.410 1.131 -2.359 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.608 2.405 -2.726 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.217 0.654 -3.577 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.431 3.602 -3.224 1.00 0.00 C ATOM 0 H ILE A 21 -4.437 1.243 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.836 2.258 -1.266 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.711 0.336 -2.098 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.042 2.719 -1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.882 2.143 -3.496 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.549 0.529 -4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.694 -0.299 -3.347 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.981 1.393 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.764 4.434 -3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.976 3.319 -4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.138 3.904 -2.452 1.00 0.00 H new ATOM 380 N LEU A 22 -6.901 -0.913 -0.289 1.00 0.00 N ATOM 381 CA LEU A 22 -7.801 -2.026 0.005 1.00 0.00 C ATOM 382 C LEU A 22 -8.895 -1.541 0.950 1.00 0.00 C ATOM 383 O LEU A 22 -10.076 -1.731 0.673 1.00 0.00 O ATOM 384 CB LEU A 22 -6.999 -3.200 0.598 1.00 0.00 C ATOM 385 CG LEU A 22 -7.768 -4.513 0.868 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.603 -4.489 2.156 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.634 -4.954 -0.317 1.00 0.00 C ATOM 0 H LEU A 22 -5.931 -1.091 -0.027 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.277 -2.387 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.175 -3.424 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.557 -2.868 1.537 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.982 -5.255 1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.113 -5.445 2.277 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.949 -4.316 3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.341 -3.689 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.149 -5.882 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.369 -4.180 -0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.001 -5.115 -1.190 1.00 0.00 H new ATOM 399 N LEU A 23 -8.500 -0.903 2.053 1.00 0.00 N ATOM 400 CA LEU A 23 -9.404 -0.365 3.059 1.00 0.00 C ATOM 401 C LEU A 23 -10.383 0.631 2.435 1.00 0.00 C ATOM 402 O LEU A 23 -11.572 0.591 2.740 1.00 0.00 O ATOM 403 CB LEU A 23 -8.542 0.244 4.174 1.00 0.00 C ATOM 404 CG LEU A 23 -9.264 0.816 5.404 1.00 0.00 C ATOM 405 CD1 LEU A 23 -9.832 2.227 5.203 1.00 0.00 C ATOM 406 CD2 LEU A 23 -10.330 -0.129 5.970 1.00 0.00 C ATOM 0 H LEU A 23 -7.517 -0.745 2.273 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.030 -1.147 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.849 -0.523 4.519 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.942 1.042 3.736 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.474 0.908 6.149 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.325 2.555 6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.021 2.914 4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -10.554 2.216 4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.803 0.333 6.837 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -11.084 -0.326 5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.863 -1.067 6.269 1.00 0.00 H new ATOM 418 N LEU A 24 -9.900 1.513 1.559 1.00 0.00 N ATOM 419 CA LEU A 24 -10.731 2.503 0.887 1.00 0.00 C ATOM 420 C LEU A 24 -11.759 1.807 -0.003 1.00 0.00 C ATOM 421 O LEU A 24 -12.933 2.170 0.026 1.00 0.00 O ATOM 422 CB LEU A 24 -9.858 3.472 0.063 1.00 0.00 C ATOM 423 CG LEU A 24 -9.745 4.894 0.641 1.00 0.00 C ATOM 424 CD1 LEU A 24 -11.088 5.636 0.622 1.00 0.00 C ATOM 425 CD2 LEU A 24 -9.141 4.901 2.051 1.00 0.00 C ATOM 0 H LEU A 24 -8.915 1.558 1.297 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.263 3.085 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.857 3.051 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.266 3.537 -0.946 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.060 5.432 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.958 6.634 1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.445 5.716 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.816 5.086 1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.082 5.926 2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.770 4.314 2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.141 4.468 2.021 1.00 0.00 H new ATOM 437 N ILE A 25 -11.335 0.812 -0.789 1.00 0.00 N ATOM 438 CA ILE A 25 -12.219 0.065 -1.680 1.00 0.00 C ATOM 439 C ILE A 25 -13.250 -0.707 -0.867 1.00 0.00 C ATOM 440 O ILE A 25 -14.405 -0.789 -1.282 1.00 0.00 O ATOM 441 CB ILE A 25 -11.382 -0.794 -2.661 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.662 0.134 -3.668 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.230 -1.833 -3.417 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.568 -0.565 -4.482 1.00 0.00 C ATOM 0 H ILE A 25 -10.363 0.503 -0.823 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.796 0.742 -2.309 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.655 -1.351 -2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.399 0.553 -4.353 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.220 0.970 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.590 -2.405 -4.089 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.701 -2.508 -2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.000 -1.323 -3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.110 0.150 -5.165 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.809 -0.960 -3.807 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.006 -1.383 -5.054 1.00 0.00 H new