USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 14 SER OG : rot 63:sc= 0.793 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -23:sc= 0.121 USER MOD Single : A 24 TYR OH : rot 150:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0562 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 17.870 20.190 31.092 1.00 20.00 N ATOM 33 CA CYS A 3 18.990 20.674 30.289 1.00 20.00 C ATOM 34 C CYS A 3 19.808 21.726 31.051 1.00 20.00 C ATOM 35 O CYS A 3 21.034 21.631 31.096 1.00 20.00 O ATOM 36 CB CYS A 3 18.463 21.236 28.962 1.00 20.00 C ATOM 37 SG CYS A 3 19.681 21.284 27.627 1.00 20.00 S ATOM 0 HA CYS A 3 19.659 19.839 30.079 1.00 20.00 H new ATOM 0 HB2 CYS A 3 17.614 20.634 28.639 1.00 20.00 H new ATOM 0 HB3 CYS A 3 18.091 22.246 29.133 1.00 20.00 H new ATOM 42 N VAL A 4 19.124 22.692 31.687 1.00 20.00 N ATOM 43 CA VAL A 4 19.728 23.747 32.504 1.00 20.00 C ATOM 44 C VAL A 4 20.365 23.159 33.777 1.00 20.00 C ATOM 45 O VAL A 4 21.412 23.646 34.205 1.00 20.00 O ATOM 46 CB VAL A 4 18.674 24.825 32.862 1.00 20.00 C ATOM 47 CG1 VAL A 4 19.326 26.024 33.572 1.00 20.00 C ATOM 48 CG2 VAL A 4 17.919 25.366 31.629 1.00 20.00 C ATOM 0 H VAL A 4 18.107 22.758 31.643 1.00 20.00 H new ATOM 0 HA VAL A 4 20.519 24.220 31.922 1.00 20.00 H new ATOM 0 HB VAL A 4 17.963 24.323 33.519 1.00 20.00 H new ATOM 0 HG11 VAL A 4 18.563 26.764 33.811 1.00 20.00 H new ATOM 0 HG12 VAL A 4 19.805 25.686 34.491 1.00 20.00 H new ATOM 0 HG13 VAL A 4 20.074 26.472 32.917 1.00 20.00 H new ATOM 0 HG21 VAL A 4 17.195 26.117 31.946 1.00 20.00 H new ATOM 0 HG22 VAL A 4 18.630 25.816 30.936 1.00 20.00 H new ATOM 0 HG23 VAL A 4 17.398 24.547 31.133 1.00 20.00 H new ATOM 58 N SER A 5 19.768 22.105 34.360 1.00 20.00 N ATOM 59 CA SER A 5 20.293 21.409 35.537 1.00 20.00 C ATOM 60 C SER A 5 21.604 20.675 35.229 1.00 20.00 C ATOM 61 O SER A 5 22.505 20.680 36.067 1.00 20.00 O ATOM 62 CB SER A 5 19.261 20.414 36.085 1.00 20.00 C ATOM 63 OG SER A 5 18.077 21.066 36.497 1.00 20.00 O ATOM 0 H SER A 5 18.892 21.710 34.017 1.00 20.00 H new ATOM 0 HA SER A 5 20.498 22.169 36.291 1.00 20.00 H new ATOM 0 HB2 SER A 5 19.023 19.677 35.318 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.690 19.871 36.927 1.00 20.00 H new ATOM 0 HG SER A 5 17.441 20.404 36.839 1.00 20.00 H new ATOM 69 N LYS A 6 21.733 20.094 34.025 1.00 20.00 N ATOM 70 CA LYS A 6 22.974 19.509 33.509 1.00 20.00 C ATOM 71 C LYS A 6 24.017 20.567 33.095 1.00 20.00 C ATOM 72 O LYS A 6 25.149 20.200 32.770 1.00 20.00 O ATOM 73 CB LYS A 6 22.664 18.570 32.328 1.00 20.00 C ATOM 74 CG LYS A 6 21.949 17.277 32.752 1.00 20.00 C ATOM 75 CD LYS A 6 22.085 16.191 31.676 1.00 20.00 C ATOM 76 CE LYS A 6 21.541 14.833 32.131 1.00 20.00 C ATOM 77 NZ LYS A 6 20.079 14.842 32.309 1.00 20.00 N ATOM 0 H LYS A 6 20.955 20.018 33.370 1.00 20.00 H new ATOM 0 HA LYS A 6 23.418 18.940 34.326 1.00 20.00 H new ATOM 0 HB2 LYS A 6 22.044 19.100 31.605 1.00 20.00 H new ATOM 0 HB3 LYS A 6 23.595 18.313 31.823 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.369 16.917 33.691 1.00 20.00 H new ATOM 0 HG3 LYS A 6 20.894 17.484 32.933 1.00 20.00 H new ATOM 0 HD2 LYS A 6 21.554 16.507 30.778 1.00 20.00 H new ATOM 0 HD3 LYS A 6 23.135 16.084 31.405 1.00 20.00 H new ATOM 0 HE2 LYS A 6 21.810 14.073 31.397 1.00 20.00 H new ATOM 0 HE3 LYS A 6 22.016 14.551 33.070 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 19.761 13.901 32.617 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 19.821 15.547 33.029 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 19.621 15.084 31.407 1.00 20.00 H new ATOM 91 N GLY A 7 23.666 21.863 33.128 1.00 20.00 N ATOM 92 CA GLY A 7 24.554 22.978 32.805 1.00 20.00 C ATOM 93 C GLY A 7 24.611 23.313 31.310 1.00 20.00 C ATOM 94 O GLY A 7 25.403 24.173 30.928 1.00 20.00 O ATOM 0 H GLY A 7 22.728 22.166 33.389 1.00 20.00 H new ATOM 0 HA2 GLY A 7 24.226 23.861 33.353 1.00 20.00 H new ATOM 0 HA3 GLY A 7 25.560 22.742 33.153 1.00 20.00 H new ATOM 98 N PHE A 8 23.811 22.641 30.467 1.00 20.00 N ATOM 99 CA PHE A 8 23.733 22.862 29.025 1.00 20.00 C ATOM 100 C PHE A 8 22.783 24.009 28.668 1.00 20.00 C ATOM 101 O PHE A 8 22.020 24.494 29.506 1.00 20.00 O ATOM 102 CB PHE A 8 23.272 21.554 28.359 1.00 20.00 C ATOM 103 CG PHE A 8 24.166 20.354 28.611 1.00 20.00 C ATOM 104 CD1 PHE A 8 23.602 19.119 28.989 1.00 20.00 C ATOM 105 CD2 PHE A 8 25.559 20.465 28.444 1.00 20.00 C ATOM 106 CE1 PHE A 8 24.425 17.994 29.169 1.00 20.00 C ATOM 107 CE2 PHE A 8 26.384 19.347 28.658 1.00 20.00 C ATOM 108 CZ PHE A 8 25.817 18.113 29.023 1.00 20.00 C ATOM 0 H PHE A 8 23.182 21.905 30.787 1.00 20.00 H new ATOM 0 HA PHE A 8 24.719 23.149 28.660 1.00 20.00 H new ATOM 0 HB2 PHE A 8 22.267 21.320 28.711 1.00 20.00 H new ATOM 0 HB3 PHE A 8 23.203 21.717 27.283 1.00 20.00 H new ATOM 0 HD1 PHE A 8 22.536 19.037 29.141 1.00 20.00 H new ATOM 0 HD2 PHE A 8 25.994 21.409 28.151 1.00 20.00 H new ATOM 0 HE1 PHE A 8 23.988 17.039 29.419 1.00 20.00 H new ATOM 0 HE2 PHE A 8 27.454 19.436 28.542 1.00 20.00 H new ATOM 0 HZ PHE A 8 26.452 17.256 29.191 1.00 20.00 H new ATOM 118 N GLY A 9 22.838 24.425 27.396 1.00 20.00 N ATOM 119 CA GLY A 9 22.081 25.551 26.865 1.00 20.00 C ATOM 120 C GLY A 9 20.787 25.131 26.161 1.00 20.00 C ATOM 121 O GLY A 9 20.583 23.960 25.838 1.00 20.00 O ATOM 0 H GLY A 9 23.426 23.973 26.696 1.00 20.00 H new ATOM 0 HA2 GLY A 9 21.839 26.234 27.679 1.00 20.00 H new ATOM 0 HA3 GLY A 9 22.707 26.102 26.163 1.00 20.00 H new ATOM 125 N CYS A 10 19.941 26.133 25.885 1.00 20.00 N ATOM 126 CA CYS A 10 18.694 26.013 25.136 1.00 20.00 C ATOM 127 C CYS A 10 18.713 27.039 23.998 1.00 20.00 C ATOM 128 O CYS A 10 18.031 28.065 24.048 1.00 20.00 O ATOM 129 CB CYS A 10 17.479 26.177 26.065 1.00 20.00 C ATOM 130 SG CYS A 10 17.277 24.899 27.340 1.00 20.00 S ATOM 0 H CYS A 10 20.120 27.089 26.194 1.00 20.00 H new ATOM 0 HA CYS A 10 18.605 25.017 24.702 1.00 20.00 H new ATOM 0 HB2 CYS A 10 17.551 27.146 26.558 1.00 20.00 H new ATOM 0 HB3 CYS A 10 16.578 26.197 25.452 1.00 20.00 H new ATOM 135 N LEU A 11 19.517 26.741 22.967 1.00 20.00 N ATOM 136 CA LEU A 11 19.609 27.515 21.731 1.00 20.00 C ATOM 137 C LEU A 11 18.281 27.464 20.953 1.00 20.00 C ATOM 138 O LEU A 11 17.462 26.576 21.193 1.00 20.00 O ATOM 139 CB LEU A 11 20.767 26.956 20.874 1.00 20.00 C ATOM 140 CG LEU A 11 22.193 27.461 21.187 1.00 20.00 C ATOM 141 CD1 LEU A 11 22.341 28.988 21.155 1.00 20.00 C ATOM 142 CD2 LEU A 11 22.730 26.911 22.517 1.00 20.00 C ATOM 0 H LEU A 11 20.137 25.931 22.975 1.00 20.00 H new ATOM 0 HA LEU A 11 19.808 28.559 21.973 1.00 20.00 H new ATOM 0 HB2 LEU A 11 20.765 25.870 20.973 1.00 20.00 H new ATOM 0 HB3 LEU A 11 20.552 27.181 19.829 1.00 20.00 H new ATOM 0 HG LEU A 11 22.799 27.067 20.371 1.00 20.00 H new ATOM 0 HD11 LEU A 11 23.371 29.259 21.385 1.00 20.00 H new ATOM 0 HD12 LEU A 11 22.082 29.358 20.163 1.00 20.00 H new ATOM 0 HD13 LEU A 11 21.675 29.434 21.894 1.00 20.00 H new ATOM 0 HD21 LEU A 11 23.735 27.296 22.691 1.00 20.00 H new ATOM 0 HD22 LEU A 11 22.076 27.224 23.331 1.00 20.00 H new ATOM 0 HD23 LEU A 11 22.761 25.822 22.475 1.00 20.00 H new ATOM 154 N PRO A 12 18.054 28.390 19.998 1.00 20.00 N ATOM 155 CA PRO A 12 16.882 28.377 19.131 1.00 20.00 C ATOM 156 C PRO A 12 17.022 27.310 18.033 1.00 20.00 C ATOM 157 O PRO A 12 18.074 26.686 17.871 1.00 20.00 O ATOM 158 CB PRO A 12 16.808 29.798 18.567 1.00 20.00 C ATOM 159 CG PRO A 12 18.275 30.203 18.454 1.00 20.00 C ATOM 160 CD PRO A 12 18.927 29.504 19.649 1.00 20.00 C ATOM 0 HA PRO A 12 15.966 28.114 19.659 1.00 20.00 H new ATOM 0 HB2 PRO A 12 16.308 29.822 17.599 1.00 20.00 H new ATOM 0 HB3 PRO A 12 16.255 30.466 19.228 1.00 20.00 H new ATOM 0 HG2 PRO A 12 18.711 29.876 17.510 1.00 20.00 H new ATOM 0 HG3 PRO A 12 18.399 31.285 18.504 1.00 20.00 H new ATOM 0 HD2 PRO A 12 19.926 29.150 19.395 1.00 20.00 H new ATOM 0 HD3 PRO A 12 19.036 30.190 20.489 1.00 20.00 H new ATOM 168 N GLN A 13 15.941 27.122 17.267 1.00 20.00 N ATOM 169 CA GLN A 13 15.811 26.154 16.178 1.00 20.00 C ATOM 170 C GLN A 13 16.722 26.455 14.966 1.00 20.00 C ATOM 171 O GLN A 13 16.703 25.690 14.004 1.00 20.00 O ATOM 172 CB GLN A 13 14.330 26.099 15.741 1.00 20.00 C ATOM 173 CG GLN A 13 13.367 25.558 16.817 1.00 20.00 C ATOM 174 CD GLN A 13 13.467 24.047 17.065 1.00 20.00 C ATOM 175 OE1 GLN A 13 14.304 23.349 16.497 1.00 20.00 O ATOM 176 NE2 GLN A 13 12.584 23.519 17.914 1.00 20.00 N ATOM 0 H GLN A 13 15.091 27.670 17.399 1.00 20.00 H new ATOM 0 HA GLN A 13 16.141 25.187 16.558 1.00 20.00 H new ATOM 0 HB2 GLN A 13 14.011 27.101 15.456 1.00 20.00 H new ATOM 0 HB3 GLN A 13 14.249 25.474 14.852 1.00 20.00 H new ATOM 0 HG2 GLN A 13 13.561 26.080 17.754 1.00 20.00 H new ATOM 0 HG3 GLN A 13 12.345 25.798 16.524 1.00 20.00 H new ATOM 0 HE21 GLN A 13 11.898 24.118 18.374 1.00 20.00 H new ATOM 0 HE22 GLN A 13 12.595 22.517 18.103 1.00 20.00 H new ATOM 185 N SER A 14 17.520 27.535 14.995 1.00 20.00 N ATOM 186 CA SER A 14 18.343 28.026 13.887 1.00 20.00 C ATOM 187 C SER A 14 19.829 28.211 14.228 1.00 20.00 C ATOM 188 O SER A 14 20.608 28.461 13.311 1.00 20.00 O ATOM 189 CB SER A 14 17.738 29.335 13.363 1.00 20.00 C ATOM 190 OG SER A 14 17.688 30.327 14.373 1.00 20.00 O ATOM 0 H SER A 14 17.610 28.113 15.831 1.00 20.00 H new ATOM 0 HA SER A 14 18.329 27.254 13.117 1.00 20.00 H new ATOM 0 HB2 SER A 14 18.330 29.699 12.523 1.00 20.00 H new ATOM 0 HB3 SER A 14 16.732 29.147 12.987 1.00 20.00 H new ATOM 0 HG SER A 14 18.599 30.551 14.657 1.00 20.00 H new ATOM 196 N ASP A 15 20.233 28.082 15.502 1.00 20.00 N ATOM 197 CA ASP A 15 21.608 28.334 15.954 1.00 20.00 C ATOM 198 C ASP A 15 22.194 27.181 16.783 1.00 20.00 C ATOM 199 O ASP A 15 23.389 27.205 17.072 1.00 20.00 O ATOM 200 CB ASP A 15 21.688 29.661 16.727 1.00 20.00 C ATOM 201 CG ASP A 15 21.400 30.886 15.853 1.00 20.00 C ATOM 202 OD1 ASP A 15 20.217 31.103 15.504 1.00 20.00 O ATOM 203 OD2 ASP A 15 22.373 31.608 15.543 1.00 20.00 O ATOM 0 H ASP A 15 19.606 27.797 16.254 1.00 20.00 H new ATOM 0 HA ASP A 15 22.222 28.406 15.056 1.00 20.00 H new ATOM 0 HB2 ASP A 15 20.977 29.637 17.553 1.00 20.00 H new ATOM 0 HB3 ASP A 15 22.681 29.760 17.164 1.00 20.00 H new ATOM 208 N CYS A 16 21.394 26.157 17.120 1.00 20.00 N ATOM 209 CA CYS A 16 21.881 24.870 17.596 1.00 20.00 C ATOM 210 C CYS A 16 22.404 24.064 16.394 1.00 20.00 C ATOM 211 O CYS A 16 21.600 23.720 15.525 1.00 20.00 O ATOM 212 CB CYS A 16 20.755 24.103 18.298 1.00 20.00 C ATOM 213 SG CYS A 16 21.235 22.422 18.769 1.00 20.00 S ATOM 0 H CYS A 16 20.377 26.209 17.066 1.00 20.00 H new ATOM 0 HA CYS A 16 22.686 25.025 18.314 1.00 20.00 H new ATOM 0 HB2 CYS A 16 20.449 24.651 19.189 1.00 20.00 H new ATOM 0 HB3 CYS A 16 19.888 24.057 17.639 1.00 20.00 H new ATOM 218 N PRO A 17 23.709 23.737 16.322 1.00 20.00 N ATOM 219 CA PRO A 17 24.243 22.848 15.299 1.00 20.00 C ATOM 220 C PRO A 17 23.826 21.396 15.579 1.00 20.00 C ATOM 221 O PRO A 17 23.507 21.036 16.714 1.00 20.00 O ATOM 222 CB PRO A 17 25.761 23.035 15.365 1.00 20.00 C ATOM 223 CG PRO A 17 26.015 23.381 16.830 1.00 20.00 C ATOM 224 CD PRO A 17 24.758 24.146 17.243 1.00 20.00 C ATOM 0 HA PRO A 17 23.863 23.076 14.303 1.00 20.00 H new ATOM 0 HB2 PRO A 17 26.290 22.129 15.069 1.00 20.00 H new ATOM 0 HB3 PRO A 17 26.096 23.831 14.701 1.00 20.00 H new ATOM 0 HG2 PRO A 17 26.156 22.485 17.435 1.00 20.00 H new ATOM 0 HG3 PRO A 17 26.912 23.990 16.948 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.483 23.915 18.272 1.00 20.00 H new ATOM 0 HD3 PRO A 17 24.923 25.222 17.191 1.00 20.00 H new ATOM 232 N GLN A 18 23.863 20.553 14.540 1.00 20.00 N ATOM 233 CA GLN A 18 23.515 19.133 14.624 1.00 20.00 C ATOM 234 C GLN A 18 24.466 18.354 15.547 1.00 20.00 C ATOM 235 O GLN A 18 24.074 17.327 16.100 1.00 20.00 O ATOM 236 CB GLN A 18 23.540 18.517 13.216 1.00 20.00 C ATOM 237 CG GLN A 18 22.433 19.063 12.306 1.00 20.00 C ATOM 238 CD GLN A 18 22.600 18.562 10.871 1.00 20.00 C ATOM 239 OE1 GLN A 18 22.350 17.396 10.578 1.00 20.00 O ATOM 240 NE2 GLN A 18 23.027 19.439 9.962 1.00 20.00 N ATOM 0 H GLN A 18 24.140 20.845 13.603 1.00 20.00 H new ATOM 0 HA GLN A 18 22.515 19.062 15.052 1.00 20.00 H new ATOM 0 HB2 GLN A 18 24.509 18.711 12.757 1.00 20.00 H new ATOM 0 HB3 GLN A 18 23.437 17.435 13.296 1.00 20.00 H new ATOM 0 HG2 GLN A 18 21.460 18.758 12.690 1.00 20.00 H new ATOM 0 HG3 GLN A 18 22.453 20.153 12.318 1.00 20.00 H new ATOM 0 HE21 GLN A 18 23.226 20.401 10.236 1.00 20.00 H new ATOM 0 HE22 GLN A 18 23.154 19.148 8.993 1.00 20.00 H new ATOM 249 N GLU A 19 25.697 18.853 15.733 1.00 20.00 N ATOM 250 CA GLU A 19 26.715 18.265 16.594 1.00 20.00 C ATOM 251 C GLU A 19 26.399 18.449 18.084 1.00 20.00 C ATOM 252 O GLU A 19 26.777 17.594 18.884 1.00 20.00 O ATOM 253 CB GLU A 19 28.084 18.889 16.274 1.00 20.00 C ATOM 254 CG GLU A 19 28.500 18.762 14.794 1.00 20.00 C ATOM 255 CD GLU A 19 28.371 17.335 14.256 1.00 20.00 C ATOM 256 OE1 GLU A 19 27.620 17.153 13.271 1.00 20.00 O ATOM 257 OE2 GLU A 19 29.018 16.435 14.836 1.00 20.00 O ATOM 0 H GLU A 19 26.014 19.705 15.270 1.00 20.00 H new ATOM 0 HA GLU A 19 26.732 17.193 16.395 1.00 20.00 H new ATOM 0 HB2 GLU A 19 28.063 19.944 16.546 1.00 20.00 H new ATOM 0 HB3 GLU A 19 28.843 18.414 16.896 1.00 20.00 H new ATOM 0 HG2 GLU A 19 27.884 19.429 14.191 1.00 20.00 H new ATOM 0 HG3 GLU A 19 29.532 19.094 14.683 1.00 20.00 H new ATOM 264 N ALA A 20 25.715 19.541 18.459 1.00 20.00 N ATOM 265 CA ALA A 20 25.407 19.867 19.849 1.00 20.00 C ATOM 266 C ALA A 20 24.172 19.140 20.404 1.00 20.00 C ATOM 267 O ALA A 20 24.027 19.048 21.622 1.00 20.00 O ATOM 268 CB ALA A 20 25.228 21.380 19.991 1.00 20.00 C ATOM 0 H ALA A 20 25.359 20.227 17.793 1.00 20.00 H new ATOM 0 HA ALA A 20 26.253 19.518 20.442 1.00 20.00 H new ATOM 0 HB1 ALA A 20 24.998 21.623 21.028 1.00 20.00 H new ATOM 0 HB2 ALA A 20 26.148 21.885 19.695 1.00 20.00 H new ATOM 0 HB3 ALA A 20 24.410 21.711 19.351 1.00 20.00 H new ATOM 274 N ARG A 21 23.294 18.613 19.538 1.00 20.00 N ATOM 275 CA ARG A 21 22.044 17.951 19.912 1.00 20.00 C ATOM 276 C ARG A 21 22.306 16.718 20.787 1.00 20.00 C ATOM 277 O ARG A 21 23.006 15.796 20.367 1.00 20.00 O ATOM 278 CB ARG A 21 21.275 17.567 18.642 1.00 20.00 C ATOM 279 CG ARG A 21 20.707 18.789 17.925 1.00 20.00 C ATOM 280 CD ARG A 21 20.002 18.322 16.655 1.00 20.00 C ATOM 281 NE ARG A 21 19.466 19.468 15.922 1.00 20.00 N ATOM 282 CZ ARG A 21 18.215 19.947 15.987 1.00 20.00 C ATOM 283 NH1 ARG A 21 17.284 19.381 16.757 1.00 20.00 N ATOM 284 NH2 ARG A 21 17.885 21.018 15.267 1.00 20.00 N ATOM 0 H ARG A 21 23.442 18.639 18.529 1.00 20.00 H new ATOM 0 HA ARG A 21 21.442 18.642 20.502 1.00 20.00 H new ATOM 0 HB2 ARG A 21 21.938 17.026 17.967 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.462 16.889 18.902 1.00 20.00 H new ATOM 0 HG2 ARG A 21 20.008 19.318 18.573 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.506 19.489 17.679 1.00 20.00 H new ATOM 0 HD2 ARG A 21 20.701 17.773 16.024 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.195 17.635 16.910 1.00 20.00 H new ATOM 0 HE ARG A 21 20.110 19.953 15.297 1.00 20.00 H new ATOM 0 HH11 ARG A 21 17.515 18.561 17.317 1.00 20.00 H new ATOM 0 HH12 ARG A 21 16.341 19.769 16.785 1.00 20.00 H new ATOM 0 HH21 ARG A 21 18.581 21.467 14.672 1.00 20.00 H new ATOM 0 HH22 ARG A 21 16.936 21.389 15.310 1.00 20.00 H new ATOM 298 N LEU A 22 21.752 16.717 22.010 1.00 20.00 N ATOM 299 CA LEU A 22 21.915 15.645 22.991 1.00 20.00 C ATOM 300 C LEU A 22 20.946 14.481 22.738 1.00 20.00 C ATOM 301 O LEU A 22 20.022 14.573 21.925 1.00 20.00 O ATOM 302 CB LEU A 22 21.722 16.245 24.396 1.00 20.00 C ATOM 303 CG LEU A 22 22.978 17.014 24.853 1.00 20.00 C ATOM 304 CD1 LEU A 22 22.585 18.099 25.849 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.010 16.071 25.488 1.00 20.00 C ATOM 0 H LEU A 22 21.166 17.481 22.347 1.00 20.00 H new ATOM 0 HA LEU A 22 22.917 15.224 22.902 1.00 20.00 H new ATOM 0 HB2 LEU A 22 20.863 16.916 24.393 1.00 20.00 H new ATOM 0 HB3 LEU A 22 21.502 15.449 25.107 1.00 20.00 H new ATOM 0 HG LEU A 22 23.434 17.471 23.975 1.00 20.00 H new ATOM 0 HD11 LEU A 22 23.476 18.639 26.169 1.00 20.00 H new ATOM 0 HD12 LEU A 22 21.890 18.793 25.376 1.00 20.00 H new ATOM 0 HD13 LEU A 22 22.107 17.642 26.716 1.00 20.00 H new ATOM 0 HD21 LEU A 22 24.883 16.644 25.799 1.00 20.00 H new ATOM 0 HD22 LEU A 22 23.569 15.581 26.356 1.00 20.00 H new ATOM 0 HD23 LEU A 22 24.311 15.318 24.760 1.00 20.00 H new ATOM 317 N SER A 23 21.164 13.387 23.481 1.00 20.00 N ATOM 318 CA SER A 23 20.318 12.189 23.493 1.00 20.00 C ATOM 319 C SER A 23 18.945 12.444 24.149 1.00 20.00 C ATOM 320 O SER A 23 18.031 11.632 24.004 1.00 20.00 O ATOM 321 CB SER A 23 21.076 11.072 24.224 1.00 20.00 C ATOM 322 OG SER A 23 20.405 9.833 24.132 1.00 20.00 O ATOM 0 H SER A 23 21.962 13.311 24.111 1.00 20.00 H new ATOM 0 HA SER A 23 20.110 11.896 22.464 1.00 20.00 H new ATOM 0 HB2 SER A 23 22.076 10.975 23.802 1.00 20.00 H new ATOM 0 HB3 SER A 23 21.198 11.342 25.273 1.00 20.00 H new ATOM 0 HG SER A 23 19.454 9.988 23.951 1.00 20.00 H new ATOM 328 N TYR A 24 18.793 13.585 24.836 1.00 20.00 N ATOM 329 CA TYR A 24 17.600 14.026 25.550 1.00 20.00 C ATOM 330 C TYR A 24 17.267 15.485 25.208 1.00 20.00 C ATOM 331 O TYR A 24 18.059 16.185 24.576 1.00 20.00 O ATOM 332 CB TYR A 24 17.791 13.793 27.061 1.00 20.00 C ATOM 333 CG TYR A 24 19.199 13.989 27.604 1.00 20.00 C ATOM 334 CD1 TYR A 24 19.951 12.863 27.988 1.00 20.00 C ATOM 335 CD2 TYR A 24 19.763 15.278 27.717 1.00 20.00 C ATOM 336 CE1 TYR A 24 21.259 13.012 28.477 1.00 20.00 C ATOM 337 CE2 TYR A 24 21.065 15.432 28.221 1.00 20.00 C ATOM 338 CZ TYR A 24 21.827 14.298 28.589 1.00 20.00 C ATOM 339 OH TYR A 24 23.099 14.454 29.053 1.00 20.00 O ATOM 0 H TYR A 24 19.552 14.263 24.909 1.00 20.00 H new ATOM 0 HA TYR A 24 16.740 13.437 25.232 1.00 20.00 H new ATOM 0 HB2 TYR A 24 17.121 14.465 27.597 1.00 20.00 H new ATOM 0 HB3 TYR A 24 17.474 12.776 27.292 1.00 20.00 H new ATOM 0 HD1 TYR A 24 19.519 11.877 27.906 1.00 20.00 H new ATOM 0 HD2 TYR A 24 19.194 16.145 27.416 1.00 20.00 H new ATOM 0 HE1 TYR A 24 21.830 12.142 28.767 1.00 20.00 H new ATOM 0 HE2 TYR A 24 21.486 16.421 28.328 1.00 20.00 H new ATOM 0 HH TYR A 24 23.499 15.252 28.649 1.00 20.00 H new ATOM 349 N GLY A 25 16.071 15.922 25.623 1.00 20.00 N ATOM 350 CA GLY A 25 15.481 17.216 25.301 1.00 20.00 C ATOM 351 C GLY A 25 14.907 17.876 26.551 1.00 20.00 C ATOM 352 O GLY A 25 13.688 17.963 26.699 1.00 20.00 O ATOM 0 H GLY A 25 15.467 15.355 26.218 1.00 20.00 H new ATOM 0 HA2 GLY A 25 16.236 17.864 24.856 1.00 20.00 H new ATOM 0 HA3 GLY A 25 14.694 17.087 24.558 1.00 20.00 H new ATOM 356 N GLY A 26 15.794 18.341 27.441 1.00 20.00 N ATOM 357 CA GLY A 26 15.436 18.976 28.705 1.00 20.00 C ATOM 358 C GLY A 26 14.991 20.441 28.588 1.00 20.00 C ATOM 359 O GLY A 26 14.537 21.008 29.580 1.00 20.00 O ATOM 0 H GLY A 26 16.802 18.282 27.294 1.00 20.00 H new ATOM 0 HA2 GLY A 26 14.633 18.403 29.168 1.00 20.00 H new ATOM 0 HA3 GLY A 26 16.293 18.924 29.377 1.00 20.00 H new ATOM 363 N CYS A 27 15.123 21.045 27.397 1.00 20.00 N ATOM 364 CA CYS A 27 14.534 22.330 27.027 1.00 20.00 C ATOM 365 C CYS A 27 13.064 22.130 26.615 1.00 20.00 C ATOM 366 O CYS A 27 12.489 21.060 26.831 1.00 20.00 O ATOM 367 CB CYS A 27 15.367 22.944 25.890 1.00 20.00 C ATOM 368 SG CYS A 27 17.118 23.172 26.278 1.00 20.00 S ATOM 0 H CYS A 27 15.666 20.631 26.639 1.00 20.00 H new ATOM 0 HA CYS A 27 14.545 23.016 27.874 1.00 20.00 H new ATOM 0 HB2 CYS A 27 15.283 22.306 25.010 1.00 20.00 H new ATOM 0 HB3 CYS A 27 14.938 23.910 25.624 1.00 20.00 H new ATOM 373 N SER A 28 12.453 23.168 26.028 1.00 20.00 N ATOM 374 CA SER A 28 11.116 23.119 25.431 1.00 20.00 C ATOM 375 C SER A 28 11.173 23.051 23.899 1.00 20.00 C ATOM 376 O SER A 28 10.144 22.857 23.255 1.00 20.00 O ATOM 377 CB SER A 28 10.286 24.320 25.912 1.00 20.00 C ATOM 378 OG SER A 28 10.838 25.552 25.495 1.00 20.00 O ATOM 0 H SER A 28 12.888 24.088 25.955 1.00 20.00 H new ATOM 0 HA SER A 28 10.628 22.202 25.762 1.00 20.00 H new ATOM 0 HB2 SER A 28 9.269 24.232 25.531 1.00 20.00 H new ATOM 0 HB3 SER A 28 10.222 24.302 27.000 1.00 20.00 H new ATOM 0 HG SER A 28 10.279 26.288 25.821 1.00 20.00 H new ATOM 384 N THR A 29 12.377 23.181 23.328 1.00 20.00 N ATOM 385 CA THR A 29 12.673 23.211 21.899 1.00 20.00 C ATOM 386 C THR A 29 13.762 22.183 21.588 1.00 20.00 C ATOM 387 O THR A 29 13.449 21.132 21.032 1.00 20.00 O ATOM 388 CB THR A 29 13.052 24.642 21.455 1.00 20.00 C ATOM 389 OG1 THR A 29 14.039 25.201 22.305 1.00 20.00 O ATOM 390 CG2 THR A 29 11.830 25.566 21.462 1.00 20.00 C ATOM 0 H THR A 29 13.222 23.274 23.892 1.00 20.00 H new ATOM 0 HA THR A 29 11.787 22.937 21.326 1.00 20.00 H new ATOM 0 HB THR A 29 13.446 24.561 20.442 1.00 20.00 H new ATOM 0 HG1 THR A 29 14.260 26.105 21.999 1.00 20.00 H new ATOM 0 HG21 THR A 29 12.128 26.566 21.145 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.076 25.178 20.777 1.00 20.00 H new ATOM 0 HG23 THR A 29 11.415 25.613 22.469 1.00 20.00 H new ATOM 398 N VAL A 30 15.020 22.475 21.950 1.00 20.00 N ATOM 399 CA VAL A 30 16.211 21.694 21.611 1.00 20.00 C ATOM 400 C VAL A 30 17.257 21.865 22.721 1.00 20.00 C ATOM 401 O VAL A 30 17.690 22.981 23.012 1.00 20.00 O ATOM 402 CB VAL A 30 16.786 22.071 20.217 1.00 20.00 C ATOM 403 CG1 VAL A 30 15.888 21.576 19.074 1.00 20.00 C ATOM 404 CG2 VAL A 30 17.059 23.571 19.993 1.00 20.00 C ATOM 0 H VAL A 30 15.241 23.298 22.511 1.00 20.00 H new ATOM 0 HA VAL A 30 15.929 20.643 21.542 1.00 20.00 H new ATOM 0 HB VAL A 30 17.751 21.564 20.208 1.00 20.00 H new ATOM 0 HG11 VAL A 30 16.326 21.861 18.117 1.00 20.00 H new ATOM 0 HG12 VAL A 30 15.800 20.491 19.124 1.00 20.00 H new ATOM 0 HG13 VAL A 30 14.899 22.025 19.168 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.458 23.722 18.990 1.00 20.00 H new ATOM 0 HG22 VAL A 30 16.130 24.130 20.102 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.783 23.923 20.728 1.00 20.00 H new ATOM 414 N CYS A 31 17.648 20.747 23.346 1.00 20.00 N ATOM 415 CA CYS A 31 18.704 20.689 24.349 1.00 20.00 C ATOM 416 C CYS A 31 20.041 20.443 23.658 1.00 20.00 C ATOM 417 O CYS A 31 20.287 19.361 23.121 1.00 20.00 O ATOM 418 CB CYS A 31 18.367 19.620 25.385 1.00 20.00 C ATOM 419 SG CYS A 31 19.540 19.441 26.760 1.00 20.00 S ATOM 0 H CYS A 31 17.224 19.838 23.159 1.00 20.00 H new ATOM 0 HA CYS A 31 18.783 21.636 24.882 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.384 19.842 25.800 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.288 18.660 24.874 1.00 20.00 H new ATOM 424 N CYS A 32 20.873 21.491 23.648 1.00 20.00 N ATOM 425 CA CYS A 32 22.084 21.587 22.860 1.00 20.00 C ATOM 426 C CYS A 32 23.254 21.923 23.784 1.00 20.00 C ATOM 427 O CYS A 32 23.289 22.994 24.392 1.00 20.00 O ATOM 428 CB CYS A 32 21.862 22.616 21.750 1.00 20.00 C ATOM 429 SG CYS A 32 20.498 22.161 20.642 1.00 20.00 S ATOM 0 H CYS A 32 20.705 22.322 24.215 1.00 20.00 H new ATOM 0 HA CYS A 32 22.331 20.642 22.376 1.00 20.00 H new ATOM 0 HB2 CYS A 32 21.654 23.588 22.197 1.00 20.00 H new ATOM 0 HB3 CYS A 32 22.778 22.722 21.169 1.00 20.00 H new ATOM 434 N ASP A 33 24.179 20.966 23.918 1.00 20.00 N ATOM 435 CA ASP A 33 25.293 21.004 24.857 1.00 20.00 C ATOM 436 C ASP A 33 26.297 22.121 24.546 1.00 20.00 C ATOM 437 O ASP A 33 26.212 22.783 23.510 1.00 20.00 O ATOM 438 CB ASP A 33 25.935 19.610 24.942 1.00 20.00 C ATOM 439 CG ASP A 33 27.090 19.362 23.980 1.00 20.00 C ATOM 440 OD1 ASP A 33 28.215 19.181 24.487 1.00 20.00 O ATOM 441 OD2 ASP A 33 26.847 19.324 22.757 1.00 20.00 O ATOM 0 H ASP A 33 24.167 20.117 23.354 1.00 20.00 H new ATOM 0 HA ASP A 33 24.909 21.259 25.845 1.00 20.00 H new ATOM 0 HB2 ASP A 33 26.293 19.455 25.960 1.00 20.00 H new ATOM 0 HB3 ASP A 33 25.164 18.862 24.758 1.00 20.00 H new ATOM 446 N LEU A 34 27.256 22.316 25.458 1.00 20.00 N ATOM 447 CA LEU A 34 28.240 23.397 25.426 1.00 20.00 C ATOM 448 C LEU A 34 29.683 22.865 25.525 1.00 20.00 C ATOM 449 O LEU A 34 30.612 23.663 25.644 1.00 20.00 O ATOM 450 CB LEU A 34 27.913 24.416 26.542 1.00 20.00 C ATOM 451 CG LEU A 34 26.497 25.038 26.486 1.00 20.00 C ATOM 452 CD1 LEU A 34 26.258 25.882 27.746 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.285 25.922 25.247 1.00 20.00 C ATOM 0 H LEU A 34 27.370 21.703 26.265 1.00 20.00 H new ATOM 0 HA LEU A 34 28.178 23.904 24.463 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.036 23.923 27.506 1.00 20.00 H new ATOM 0 HB3 LEU A 34 28.646 25.222 26.500 1.00 20.00 H new ATOM 0 HG LEU A 34 25.788 24.212 26.428 1.00 20.00 H new ATOM 0 HD11 LEU A 34 25.261 26.320 27.707 1.00 20.00 H new ATOM 0 HD12 LEU A 34 26.342 25.249 28.629 1.00 20.00 H new ATOM 0 HD13 LEU A 34 27.002 26.677 27.798 1.00 20.00 H new ATOM 0 HD21 LEU A 34 25.275 26.331 25.261 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.007 26.738 25.254 1.00 20.00 H new ATOM 0 HD23 LEU A 34 26.422 25.324 24.346 1.00 20.00 H new