USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 6 LYS NZ :NH3+ -171:sc= 1.13 (180deg=1.06) USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= -0.222 (180deg=-1.6!) USER MOD Single : A 14 TYR OH : rot 90:sc= 1.22 USER MOD Single : A 15 HIS : no HD1:sc= -7.14! C(o=-7.1!,f=-6.9!) USER MOD Single : A 20 ASN : amide:sc= -1.39 K(o=-1.4,f=-4.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.203 USER MOD Single : A 30 SER OG : rot -30:sc= 0.806 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0119 USER MOD Single : A 32 ASN : amide:sc= -2.22! C(o=-2.2!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -12.949 -0.531 -3.820 1.00 0.00 N ATOM 37 CA PHE A 4 -12.691 -1.716 -2.943 1.00 0.00 C ATOM 38 C PHE A 4 -11.188 -1.837 -2.662 1.00 0.00 C ATOM 39 O PHE A 4 -10.399 -2.066 -3.563 1.00 0.00 O ATOM 40 CB PHE A 4 -13.188 -2.926 -3.741 1.00 0.00 C ATOM 41 CG PHE A 4 -13.493 -4.063 -2.795 1.00 0.00 C ATOM 42 CD1 PHE A 4 -14.765 -4.173 -2.218 1.00 0.00 C ATOM 43 CD2 PHE A 4 -12.505 -5.010 -2.498 1.00 0.00 C ATOM 44 CE1 PHE A 4 -15.048 -5.230 -1.339 1.00 0.00 C ATOM 45 CE2 PHE A 4 -12.786 -6.067 -1.621 1.00 0.00 C ATOM 46 CZ PHE A 4 -14.059 -6.179 -1.043 1.00 0.00 C ATOM 0 HA PHE A 4 -13.195 -1.636 -1.980 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.081 -2.660 -4.307 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.432 -3.233 -4.464 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.528 -3.444 -2.450 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.525 -4.926 -2.945 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.027 -5.312 -0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.022 -6.795 -1.390 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.277 -6.995 -0.371 1.00 0.00 H new ATOM 56 N CYS A 5 -10.785 -1.685 -1.428 1.00 0.00 N ATOM 57 CA CYS A 5 -9.331 -1.788 -1.097 1.00 0.00 C ATOM 58 C CYS A 5 -9.097 -2.808 0.026 1.00 0.00 C ATOM 59 O CYS A 5 -10.007 -3.178 0.748 1.00 0.00 O ATOM 60 CB CYS A 5 -8.924 -0.379 -0.651 1.00 0.00 C ATOM 61 SG CYS A 5 -9.695 0.021 0.941 1.00 0.00 S ATOM 0 H CYS A 5 -11.398 -1.494 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.742 -2.132 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.839 -0.316 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.226 0.350 -1.403 1.00 0.00 H new ATOM 66 N LYS A 6 -7.879 -3.259 0.170 1.00 0.00 N ATOM 67 CA LYS A 6 -7.547 -4.253 1.229 1.00 0.00 C ATOM 68 C LYS A 6 -7.315 -3.528 2.561 1.00 0.00 C ATOM 69 O LYS A 6 -7.181 -2.314 2.601 1.00 0.00 O ATOM 70 CB LYS A 6 -6.265 -4.934 0.736 1.00 0.00 C ATOM 71 CG LYS A 6 -6.188 -6.373 1.257 1.00 0.00 C ATOM 72 CD LYS A 6 -6.816 -7.325 0.235 1.00 0.00 C ATOM 73 CE LYS A 6 -5.937 -8.574 0.088 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.160 -8.367 -1.168 1.00 0.00 N ATOM 0 H LYS A 6 -7.090 -2.976 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.343 -4.977 1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.242 -4.934 -0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.394 -4.372 1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.149 -6.650 1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.709 -6.453 2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.818 -7.609 0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.919 -6.825 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.274 -8.691 0.945 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.545 -9.477 0.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.654 -9.242 -1.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.809 -8.116 -1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.474 -7.598 -1.029 1.00 0.00 H new ATOM 88 N ALA A 7 -7.275 -4.261 3.644 1.00 0.00 N ATOM 89 CA ALA A 7 -7.067 -3.625 4.986 1.00 0.00 C ATOM 90 C ALA A 7 -5.621 -3.795 5.464 1.00 0.00 C ATOM 91 O ALA A 7 -4.808 -4.430 4.821 1.00 0.00 O ATOM 92 CB ALA A 7 -8.029 -4.355 5.930 1.00 0.00 C ATOM 0 H ALA A 7 -7.377 -5.276 3.660 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.255 -2.552 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.935 -3.944 6.935 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.053 -4.224 5.579 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.785 -5.417 5.948 1.00 0.00 H new ATOM 98 N ASP A 8 -5.307 -3.222 6.596 1.00 0.00 N ATOM 99 CA ASP A 8 -3.918 -3.320 7.150 1.00 0.00 C ATOM 100 C ASP A 8 -3.549 -4.778 7.453 1.00 0.00 C ATOM 101 O ASP A 8 -4.368 -5.673 7.320 1.00 0.00 O ATOM 102 CB ASP A 8 -3.945 -2.503 8.440 1.00 0.00 C ATOM 103 CG ASP A 8 -3.693 -1.025 8.127 1.00 0.00 C ATOM 104 OD1 ASP A 8 -4.430 -0.461 7.339 1.00 0.00 O ATOM 105 OD2 ASP A 8 -2.766 -0.480 8.699 1.00 0.00 O ATOM 0 H ASP A 8 -5.958 -2.684 7.168 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.176 -2.951 6.441 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.909 -2.620 8.934 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.186 -2.872 9.130 1.00 0.00 H new ATOM 110 N GLU A 9 -2.321 -5.011 7.862 1.00 0.00 N ATOM 111 CA GLU A 9 -1.848 -6.399 8.192 1.00 0.00 C ATOM 112 C GLU A 9 -1.677 -7.238 6.920 1.00 0.00 C ATOM 113 O GLU A 9 -0.614 -7.746 6.646 1.00 0.00 O ATOM 114 CB GLU A 9 -2.922 -7.002 9.109 1.00 0.00 C ATOM 115 CG GLU A 9 -2.276 -8.013 10.072 1.00 0.00 C ATOM 116 CD GLU A 9 -2.763 -7.751 11.490 1.00 0.00 C ATOM 117 OE1 GLU A 9 -3.968 -7.719 11.693 1.00 0.00 O ATOM 118 OE2 GLU A 9 -1.928 -7.589 12.359 1.00 0.00 O ATOM 0 H GLU A 9 -1.614 -4.286 7.983 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.873 -6.381 8.680 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.416 -6.212 9.674 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.689 -7.494 8.511 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.530 -9.030 9.772 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.190 -7.929 10.028 1.00 0.00 H new ATOM 125 N LYS A 10 -2.706 -7.366 6.136 1.00 0.00 N ATOM 126 CA LYS A 10 -2.603 -8.171 4.866 1.00 0.00 C ATOM 127 C LYS A 10 -1.971 -7.306 3.773 1.00 0.00 C ATOM 128 O LYS A 10 -2.596 -6.398 3.278 1.00 0.00 O ATOM 129 CB LYS A 10 -4.038 -8.612 4.470 1.00 0.00 C ATOM 130 CG LYS A 10 -5.109 -7.605 4.937 1.00 0.00 C ATOM 131 CD LYS A 10 -6.503 -8.104 4.532 1.00 0.00 C ATOM 132 CE LYS A 10 -6.870 -9.375 5.326 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.643 -9.037 6.765 1.00 0.00 N ATOM 0 H LYS A 10 -3.621 -6.951 6.310 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.976 -9.052 5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.096 -8.724 3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.248 -9.590 4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.057 -7.480 6.019 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.920 -6.627 4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.243 -7.325 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.524 -8.316 3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.907 -9.660 5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.252 -10.219 5.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.201 -9.678 7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.633 -9.143 6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.936 -8.055 6.941 1.00 0.00 H new ATOM 162 N CYS A 12 0.283 -6.642 0.041 1.00 0.00 N ATOM 163 CA CYS A 12 -0.140 -6.909 -1.373 1.00 0.00 C ATOM 164 C CYS A 12 1.069 -7.054 -2.309 1.00 0.00 C ATOM 165 O CYS A 12 2.202 -7.052 -1.875 1.00 0.00 O ATOM 166 CB CYS A 12 -0.995 -5.697 -1.768 1.00 0.00 C ATOM 167 SG CYS A 12 0.061 -4.390 -2.457 1.00 0.00 S ATOM 0 HA CYS A 12 -0.690 -7.847 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.745 -5.994 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.532 -5.321 -0.897 1.00 0.00 H new ATOM 172 N GLU A 13 0.814 -7.179 -3.595 1.00 0.00 N ATOM 173 CA GLU A 13 1.919 -7.327 -4.593 1.00 0.00 C ATOM 174 C GLU A 13 2.510 -5.958 -4.942 1.00 0.00 C ATOM 175 O GLU A 13 3.709 -5.807 -5.106 1.00 0.00 O ATOM 176 CB GLU A 13 1.241 -7.922 -5.838 1.00 0.00 C ATOM 177 CG GLU A 13 1.712 -9.359 -6.079 1.00 0.00 C ATOM 178 CD GLU A 13 1.191 -9.833 -7.442 1.00 0.00 C ATOM 179 OE1 GLU A 13 1.882 -9.640 -8.424 1.00 0.00 O ATOM 180 OE2 GLU A 13 0.098 -10.372 -7.484 1.00 0.00 O ATOM 0 H GLU A 13 -0.124 -7.184 -3.995 1.00 0.00 H new ATOM 0 HA GLU A 13 2.731 -7.947 -4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.159 -7.906 -5.711 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.469 -7.309 -6.710 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.801 -9.408 -6.054 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.346 -10.013 -5.288 1.00 0.00 H new ATOM 187 N TYR A 14 1.668 -4.970 -5.092 1.00 0.00 N ATOM 188 CA TYR A 14 2.153 -3.608 -5.476 1.00 0.00 C ATOM 189 C TYR A 14 2.007 -2.639 -4.293 1.00 0.00 C ATOM 190 O TYR A 14 2.512 -2.900 -3.216 1.00 0.00 O ATOM 191 CB TYR A 14 1.262 -3.212 -6.668 1.00 0.00 C ATOM 192 CG TYR A 14 1.156 -4.391 -7.614 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.294 -4.845 -8.297 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.069 -5.054 -7.769 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.207 -5.958 -9.136 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.155 -6.169 -8.618 1.00 0.00 C ATOM 197 CZ TYR A 14 0.985 -6.621 -9.295 1.00 0.00 C ATOM 198 OH TYR A 14 0.915 -7.730 -10.112 1.00 0.00 O ATOM 0 H TYR A 14 0.659 -5.047 -4.965 1.00 0.00 H new ATOM 0 HA TYR A 14 3.209 -3.584 -5.744 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.272 -2.919 -6.318 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.685 -2.351 -7.185 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.237 -4.334 -8.174 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.943 -4.709 -7.237 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.083 -6.307 -9.662 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.099 -6.677 -8.749 1.00 0.00 H new ATOM 0 HH TYR A 14 1.103 -8.536 -9.587 1.00 0.00 H new ATOM 208 N HIS A 15 1.342 -1.520 -4.468 1.00 0.00 N ATOM 209 CA HIS A 15 1.208 -0.559 -3.327 1.00 0.00 C ATOM 210 C HIS A 15 -0.205 0.050 -3.232 1.00 0.00 C ATOM 211 O HIS A 15 -0.464 0.837 -2.343 1.00 0.00 O ATOM 212 CB HIS A 15 2.222 0.548 -3.631 1.00 0.00 C ATOM 213 CG HIS A 15 3.406 0.454 -2.703 1.00 0.00 C ATOM 214 ND1 HIS A 15 3.309 -0.022 -1.401 1.00 0.00 N ATOM 215 CD2 HIS A 15 4.719 0.818 -2.869 1.00 0.00 C ATOM 216 CE1 HIS A 15 4.530 0.080 -0.843 1.00 0.00 C ATOM 217 NE2 HIS A 15 5.425 0.585 -1.693 1.00 0.00 N ATOM 0 H HIS A 15 0.893 -1.234 -5.338 1.00 0.00 H new ATOM 0 HA HIS A 15 1.383 -1.063 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.557 0.468 -4.665 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.747 1.523 -3.525 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.141 1.224 -3.776 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.757 -0.212 0.172 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.414 0.762 -1.519 1.00 0.00 H new ATOM 225 N ALA A 16 -1.115 -0.284 -4.118 1.00 0.00 N ATOM 226 CA ALA A 16 -2.486 0.321 -4.039 1.00 0.00 C ATOM 227 C ALA A 16 -3.550 -0.732 -3.702 1.00 0.00 C ATOM 228 O ALA A 16 -4.739 -0.477 -3.807 1.00 0.00 O ATOM 229 CB ALA A 16 -2.736 0.901 -5.431 1.00 0.00 C ATOM 0 H ALA A 16 -0.971 -0.942 -4.884 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.546 1.073 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.722 1.365 -5.460 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.976 1.650 -5.655 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.688 0.103 -6.172 1.00 0.00 H new ATOM 235 N ASP A 17 -3.145 -1.909 -3.300 1.00 0.00 N ATOM 236 CA ASP A 17 -4.149 -2.967 -2.958 1.00 0.00 C ATOM 237 C ASP A 17 -4.885 -2.587 -1.669 1.00 0.00 C ATOM 238 O ASP A 17 -6.079 -2.752 -1.553 1.00 0.00 O ATOM 239 CB ASP A 17 -3.322 -4.234 -2.754 1.00 0.00 C ATOM 240 CG ASP A 17 -4.236 -5.412 -2.429 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.089 -5.721 -3.237 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.049 -6.005 -1.380 1.00 0.00 O ATOM 0 H ASP A 17 -2.169 -2.185 -3.193 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.906 -3.096 -3.731 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.745 -4.449 -3.653 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.607 -4.084 -1.945 1.00 0.00 H new ATOM 247 N CYS A 18 -4.177 -2.056 -0.705 1.00 0.00 N ATOM 248 CA CYS A 18 -4.835 -1.640 0.580 1.00 0.00 C ATOM 249 C CYS A 18 -5.247 -0.174 0.497 1.00 0.00 C ATOM 250 O CYS A 18 -4.818 0.544 -0.383 1.00 0.00 O ATOM 251 CB CYS A 18 -3.768 -1.809 1.670 1.00 0.00 C ATOM 252 SG CYS A 18 -3.811 -3.495 2.321 1.00 0.00 S ATOM 0 H CYS A 18 -3.171 -1.891 -0.748 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.726 -2.233 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.781 -1.593 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.942 -1.095 2.475 1.00 0.00 H new ATOM 257 N CYS A 19 -6.043 0.290 1.422 1.00 0.00 N ATOM 258 CA CYS A 19 -6.447 1.736 1.406 1.00 0.00 C ATOM 259 C CYS A 19 -5.312 2.619 1.963 1.00 0.00 C ATOM 260 O CYS A 19 -5.557 3.680 2.504 1.00 0.00 O ATOM 261 CB CYS A 19 -7.687 1.828 2.307 1.00 0.00 C ATOM 262 SG CYS A 19 -9.176 1.943 1.282 1.00 0.00 S ATOM 0 H CYS A 19 -6.432 -0.262 2.186 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.655 2.085 0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.745 0.952 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.613 2.700 2.957 1.00 0.00 H new ATOM 267 N ASN A 20 -4.076 2.183 1.853 1.00 0.00 N ATOM 268 CA ASN A 20 -2.926 2.976 2.384 1.00 0.00 C ATOM 269 C ASN A 20 -1.630 2.451 1.738 1.00 0.00 C ATOM 270 O ASN A 20 -1.343 2.764 0.603 1.00 0.00 O ATOM 271 CB ASN A 20 -2.942 2.761 3.912 1.00 0.00 C ATOM 272 CG ASN A 20 -3.669 1.455 4.246 1.00 0.00 C ATOM 273 OD1 ASN A 20 -3.155 0.382 4.001 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.864 1.503 4.758 1.00 0.00 N ATOM 0 H ASN A 20 -3.816 1.301 1.412 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.991 4.040 2.157 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.922 2.728 4.294 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.438 3.599 4.401 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.370 0.639 4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.295 2.404 4.963 1.00 0.00 H new ATOM 281 N CYS A 21 -0.861 1.636 2.426 1.00 0.00 N ATOM 282 CA CYS A 21 0.397 1.087 1.820 1.00 0.00 C ATOM 283 C CYS A 21 0.479 -0.426 2.071 1.00 0.00 C ATOM 284 O CYS A 21 0.599 -0.868 3.196 1.00 0.00 O ATOM 285 CB CYS A 21 1.545 1.796 2.549 1.00 0.00 C ATOM 286 SG CYS A 21 1.498 3.581 2.231 1.00 0.00 S ATOM 0 H CYS A 21 -1.050 1.328 3.380 1.00 0.00 H new ATOM 0 HA CYS A 21 0.435 1.249 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.472 1.610 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.500 1.387 2.219 1.00 0.00 H new ATOM 291 N CYS A 22 0.414 -1.228 1.038 1.00 0.00 N ATOM 292 CA CYS A 22 0.484 -2.717 1.239 1.00 0.00 C ATOM 293 C CYS A 22 1.877 -3.246 0.879 1.00 0.00 C ATOM 294 O CYS A 22 2.082 -3.794 -0.184 1.00 0.00 O ATOM 295 CB CYS A 22 -0.585 -3.314 0.309 1.00 0.00 C ATOM 296 SG CYS A 22 -0.372 -2.724 -1.389 1.00 0.00 S ATOM 0 H CYS A 22 0.316 -0.924 0.069 1.00 0.00 H new ATOM 0 HA CYS A 22 0.306 -2.991 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.523 -4.402 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.578 -3.044 0.670 1.00 0.00 H new ATOM 301 N LEU A 23 2.834 -3.108 1.766 1.00 0.00 N ATOM 302 CA LEU A 23 4.210 -3.606 1.452 1.00 0.00 C ATOM 303 C LEU A 23 4.262 -5.125 1.575 1.00 0.00 C ATOM 304 O LEU A 23 3.532 -5.704 2.337 1.00 0.00 O ATOM 305 CB LEU A 23 5.124 -2.964 2.502 1.00 0.00 C ATOM 306 CG LEU A 23 5.489 -1.543 2.077 1.00 0.00 C ATOM 307 CD1 LEU A 23 5.967 -0.750 3.295 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.614 -1.589 1.038 1.00 0.00 C ATOM 0 H LEU A 23 2.724 -2.677 2.684 1.00 0.00 H new ATOM 0 HA LEU A 23 4.511 -3.351 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.623 -2.946 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.029 -3.560 2.622 1.00 0.00 H new ATOM 0 HG LEU A 23 4.611 -1.062 1.646 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.227 0.264 2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.172 -0.712 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.843 -1.236 3.724 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.872 -0.574 0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.489 -2.073 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.282 -2.153 0.166 1.00 0.00 H new ATOM 320 N SER A 24 5.126 -5.767 0.828 1.00 0.00 N ATOM 321 CA SER A 24 5.239 -7.264 0.884 1.00 0.00 C ATOM 322 C SER A 24 5.223 -7.762 2.337 1.00 0.00 C ATOM 323 O SER A 24 4.631 -8.779 2.644 1.00 0.00 O ATOM 324 CB SER A 24 6.581 -7.604 0.223 1.00 0.00 C ATOM 325 OG SER A 24 7.055 -6.477 -0.507 1.00 0.00 O ATOM 0 H SER A 24 5.766 -5.316 0.174 1.00 0.00 H new ATOM 0 HA SER A 24 4.401 -7.742 0.377 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.309 -7.890 0.982 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.463 -8.458 -0.444 1.00 0.00 H new ATOM 0 HG SER A 24 7.913 -6.696 -0.927 1.00 0.00 H new ATOM 331 N GLY A 25 5.864 -7.048 3.223 1.00 0.00 N ATOM 332 CA GLY A 25 5.893 -7.467 4.656 1.00 0.00 C ATOM 333 C GLY A 25 4.481 -7.432 5.249 1.00 0.00 C ATOM 334 O GLY A 25 4.044 -8.392 5.850 1.00 0.00 O ATOM 0 H GLY A 25 6.372 -6.188 3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.305 -8.473 4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.549 -6.806 5.222 1.00 0.00 H new ATOM 338 N ILE A 26 3.767 -6.340 5.087 1.00 0.00 N ATOM 339 CA ILE A 26 2.377 -6.242 5.647 1.00 0.00 C ATOM 340 C ILE A 26 1.705 -4.940 5.175 1.00 0.00 C ATOM 341 O ILE A 26 2.371 -3.997 4.761 1.00 0.00 O ATOM 342 CB ILE A 26 2.584 -6.245 7.184 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.056 -7.556 7.773 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.842 -5.078 7.845 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.730 -7.816 9.122 1.00 0.00 C ATOM 0 H ILE A 26 4.088 -5.510 4.589 1.00 0.00 H new ATOM 0 HA ILE A 26 1.727 -7.055 5.322 1.00 0.00 H new ATOM 0 HB ILE A 26 3.652 -6.142 7.378 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.975 -7.501 7.899 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.256 -8.381 7.089 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.006 -5.106 8.922 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.217 -4.136 7.446 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.775 -5.161 7.638 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.355 -8.749 9.542 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.808 -7.889 8.982 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.507 -6.995 9.804 1.00 0.00 H new ATOM 357 N CYS A 27 0.399 -4.869 5.252 1.00 0.00 N ATOM 358 CA CYS A 27 -0.294 -3.603 4.838 1.00 0.00 C ATOM 359 C CYS A 27 -0.289 -2.620 6.012 1.00 0.00 C ATOM 360 O CYS A 27 -0.621 -2.975 7.127 1.00 0.00 O ATOM 361 CB CYS A 27 -1.727 -3.987 4.469 1.00 0.00 C ATOM 362 SG CYS A 27 -1.878 -3.938 2.670 1.00 0.00 S ATOM 0 H CYS A 27 -0.212 -5.618 5.578 1.00 0.00 H new ATOM 0 HA CYS A 27 0.204 -3.126 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.962 -4.983 4.843 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.436 -3.298 4.929 1.00 0.00 H new ATOM 367 N ALA A 28 0.102 -1.390 5.775 1.00 0.00 N ATOM 368 CA ALA A 28 0.147 -0.385 6.880 1.00 0.00 C ATOM 369 C ALA A 28 -0.436 0.962 6.415 1.00 0.00 C ATOM 370 O ALA A 28 -0.628 1.177 5.228 1.00 0.00 O ATOM 371 CB ALA A 28 1.637 -0.239 7.204 1.00 0.00 C ATOM 0 H ALA A 28 0.392 -1.040 4.862 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.440 -0.695 7.744 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.765 0.484 8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.038 -1.204 7.515 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.170 0.107 6.318 1.00 0.00 H new ATOM 392 N SER A 30 -0.624 5.186 5.871 1.00 0.00 N ATOM 393 CA SER A 30 0.339 6.126 5.218 1.00 0.00 C ATOM 394 C SER A 30 0.803 7.213 6.206 1.00 0.00 C ATOM 395 O SER A 30 1.310 8.244 5.800 1.00 0.00 O ATOM 396 CB SER A 30 -0.422 6.760 4.043 1.00 0.00 C ATOM 397 OG SER A 30 -1.761 6.251 3.975 1.00 0.00 O ATOM 0 HA SER A 30 1.234 5.603 4.883 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.445 7.843 4.160 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.100 6.551 3.109 1.00 0.00 H new ATOM 0 HG SER A 30 -1.780 5.334 4.320 1.00 0.00 H new ATOM 403 N THR A 31 0.635 7.002 7.488 1.00 0.00 N ATOM 404 CA THR A 31 1.070 8.032 8.480 1.00 0.00 C ATOM 405 C THR A 31 2.584 7.947 8.685 1.00 0.00 C ATOM 406 O THR A 31 3.057 7.463 9.695 1.00 0.00 O ATOM 407 CB THR A 31 0.325 7.702 9.780 1.00 0.00 C ATOM 408 OG1 THR A 31 -0.996 7.266 9.475 1.00 0.00 O ATOM 409 CG2 THR A 31 0.264 8.950 10.665 1.00 0.00 C ATOM 0 H THR A 31 0.216 6.163 7.889 1.00 0.00 H new ATOM 0 HA THR A 31 0.845 9.045 8.145 1.00 0.00 H new ATOM 0 HB THR A 31 0.853 6.909 10.310 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.470 7.054 10.306 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.265 8.716 11.589 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.276 9.279 10.900 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.262 9.745 10.137 1.00 0.00 H new ATOM 417 N ASN A 32 3.346 8.417 7.738 1.00 0.00 N ATOM 418 CA ASN A 32 4.831 8.373 7.883 1.00 0.00 C ATOM 419 C ASN A 32 5.424 9.766 7.680 1.00 0.00 C ATOM 420 O ASN A 32 4.745 10.692 7.284 1.00 0.00 O ATOM 421 CB ASN A 32 5.314 7.405 6.803 1.00 0.00 C ATOM 422 CG ASN A 32 5.213 5.972 7.331 1.00 0.00 C ATOM 423 OD1 ASN A 32 6.188 5.411 7.784 1.00 0.00 O ATOM 424 ND2 ASN A 32 4.067 5.358 7.300 1.00 0.00 N ATOM 0 H ASN A 32 3.007 8.830 6.869 1.00 0.00 H new ATOM 0 HA ASN A 32 5.139 8.046 8.876 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.711 7.517 5.902 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.344 7.632 6.528 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.989 4.406 7.657 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.246 5.829 6.919 1.00 0.00 H new ATOM 431 N TRP A 33 6.692 9.922 7.949 1.00 0.00 N ATOM 432 CA TRP A 33 7.348 11.260 7.783 1.00 0.00 C ATOM 433 C TRP A 33 8.673 11.080 7.022 1.00 0.00 C ATOM 434 O TRP A 33 8.822 11.560 5.920 1.00 0.00 O ATOM 435 CB TRP A 33 7.576 11.836 9.210 1.00 0.00 C ATOM 436 CG TRP A 33 7.781 10.745 10.230 1.00 0.00 C ATOM 437 CD1 TRP A 33 6.863 9.806 10.575 1.00 0.00 C ATOM 438 CD2 TRP A 33 8.950 10.489 11.061 1.00 0.00 C ATOM 439 NE1 TRP A 33 7.418 8.966 11.523 1.00 0.00 N ATOM 440 CE2 TRP A 33 8.693 9.354 11.867 1.00 0.00 C ATOM 441 CE3 TRP A 33 10.198 11.123 11.184 1.00 0.00 C ATOM 442 CZ2 TRP A 33 9.645 8.862 12.757 1.00 0.00 C ATOM 443 CZ3 TRP A 33 11.158 10.631 12.082 1.00 0.00 C ATOM 444 CH2 TRP A 33 10.880 9.505 12.872 1.00 0.00 C ATOM 0 H TRP A 33 7.308 9.179 8.278 1.00 0.00 H new ATOM 0 HA TRP A 33 6.732 11.950 7.207 1.00 0.00 H new ATOM 0 HB2 TRP A 33 8.445 12.493 9.202 1.00 0.00 H new ATOM 0 HB3 TRP A 33 6.719 12.445 9.497 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.863 9.728 10.175 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.940 8.157 11.919 1.00 0.00 H new ATOM 0 HE3 TRP A 33 10.420 11.993 10.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 9.430 7.989 13.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 12.116 11.122 12.165 1.00 0.00 H new ATOM 0 HH2 TRP A 33 11.619 9.136 13.568 1.00 0.00 H new ATOM 455 N ILE A 34 9.607 10.362 7.580 1.00 0.00 N ATOM 456 CA ILE A 34 10.898 10.115 6.863 1.00 0.00 C ATOM 457 C ILE A 34 10.958 8.645 6.418 1.00 0.00 C ATOM 458 O ILE A 34 12.004 8.137 6.054 1.00 0.00 O ATOM 459 CB ILE A 34 12.011 10.422 7.879 1.00 0.00 C ATOM 460 CG1 ILE A 34 11.958 9.411 9.036 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.843 11.842 8.428 1.00 0.00 C ATOM 462 CD1 ILE A 34 13.210 9.568 9.898 1.00 0.00 C ATOM 0 H ILE A 34 9.536 9.933 8.503 1.00 0.00 H new ATOM 0 HA ILE A 34 11.002 10.735 5.973 1.00 0.00 H new ATOM 0 HB ILE A 34 12.976 10.344 7.378 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.064 9.576 9.638 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.896 8.395 8.645 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.636 12.050 9.147 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.899 12.558 7.608 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.875 11.929 8.920 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.178 8.853 10.720 1.00 0.00 H new ATOM 0 HD12 ILE A 34 14.096 9.382 9.290 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.251 10.581 10.299 1.00 0.00 H new ATOM 474 N LEU A 35 9.837 7.962 6.461 1.00 0.00 N ATOM 475 CA LEU A 35 9.798 6.525 6.058 1.00 0.00 C ATOM 476 C LEU A 35 8.940 6.354 4.796 1.00 0.00 C ATOM 477 O LEU A 35 7.867 6.917 4.706 1.00 0.00 O ATOM 478 CB LEU A 35 9.139 5.797 7.243 1.00 0.00 C ATOM 479 CG LEU A 35 9.812 6.196 8.559 1.00 0.00 C ATOM 480 CD1 LEU A 35 8.796 6.934 9.437 1.00 0.00 C ATOM 481 CD2 LEU A 35 10.286 4.937 9.296 1.00 0.00 C ATOM 0 H LEU A 35 8.941 8.346 6.761 1.00 0.00 H new ATOM 0 HA LEU A 35 10.790 6.134 5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.077 6.041 7.282 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.214 4.719 7.102 1.00 0.00 H new ATOM 0 HG LEU A 35 10.666 6.841 8.350 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.268 7.222 10.376 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.447 7.827 8.918 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.949 6.279 9.642 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.765 5.222 10.233 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.431 4.295 9.507 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.000 4.398 8.673 1.00 0.00 H new ATOM 493 N PRO A 36 9.428 5.574 3.864 1.00 0.00 N ATOM 494 CA PRO A 36 8.675 5.333 2.602 1.00 0.00 C ATOM 495 C PRO A 36 7.458 4.434 2.864 1.00 0.00 C ATOM 496 O PRO A 36 7.580 3.364 3.444 1.00 0.00 O ATOM 497 CB PRO A 36 9.694 4.636 1.703 1.00 0.00 C ATOM 498 CG PRO A 36 10.671 3.996 2.643 1.00 0.00 C ATOM 499 CD PRO A 36 10.709 4.849 3.888 1.00 0.00 C ATOM 0 HA PRO A 36 8.280 6.246 2.156 1.00 0.00 H new ATOM 0 HB2 PRO A 36 9.215 3.892 1.066 1.00 0.00 H new ATOM 0 HB3 PRO A 36 10.190 5.348 1.043 1.00 0.00 H new ATOM 0 HG2 PRO A 36 10.365 2.978 2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.660 3.933 2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.806 4.239 4.786 1.00 0.00 H new ATOM 0 HD3 PRO A 36 11.556 5.535 3.876 1.00 0.00 H new ATOM 507 N GLY A 37 6.292 4.855 2.453 1.00 0.00 N ATOM 508 CA GLY A 37 5.071 4.027 2.689 1.00 0.00 C ATOM 509 C GLY A 37 4.645 3.331 1.398 1.00 0.00 C ATOM 510 O GLY A 37 4.693 2.118 1.299 1.00 0.00 O ATOM 0 H GLY A 37 6.131 5.736 1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.271 3.285 3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.261 4.658 3.055 1.00 0.00 H new ATOM 514 N CYS A 38 4.214 4.073 0.408 1.00 0.00 N ATOM 515 CA CYS A 38 3.781 3.423 -0.870 1.00 0.00 C ATOM 516 C CYS A 38 3.499 4.474 -1.954 1.00 0.00 C ATOM 517 O CYS A 38 2.393 4.589 -2.450 1.00 0.00 O ATOM 518 CB CYS A 38 2.501 2.655 -0.511 1.00 0.00 C ATOM 519 SG CYS A 38 1.282 3.776 0.227 1.00 0.00 S ATOM 0 H CYS A 38 4.143 5.090 0.427 1.00 0.00 H new ATOM 0 HA CYS A 38 4.553 2.768 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.084 2.191 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.735 1.851 0.186 1.00 0.00 H new