USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 GLN : amide:sc= -0.275! C(o=0.96!,f=-7.4!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 171:sc= 1.24 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0334 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 2.38 (180deg=2.38) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.471 3.099 3.786 1.00 0.00 N ATOM 27 CA GLU A 3 6.503 3.294 2.343 1.00 0.00 C ATOM 28 C GLU A 3 6.685 1.958 1.613 1.00 0.00 C ATOM 29 O GLU A 3 7.316 1.035 2.125 1.00 0.00 O ATOM 30 CB GLU A 3 7.586 4.321 1.960 1.00 0.00 C ATOM 31 CG GLU A 3 8.980 4.103 2.576 1.00 0.00 C ATOM 32 CD GLU A 3 9.038 4.567 4.036 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.172 5.786 4.284 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.803 3.730 4.942 1.00 0.00 O ATOM 0 HA GLU A 3 5.543 3.701 2.024 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.688 4.322 0.875 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.235 5.312 2.249 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.240 3.046 2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.724 4.646 1.993 1.00 0.00 H new ATOM 41 N CYS A 4 6.126 1.829 0.409 1.00 0.00 N ATOM 42 CA CYS A 4 6.137 0.545 -0.277 1.00 0.00 C ATOM 43 C CYS A 4 7.466 0.304 -1.000 1.00 0.00 C ATOM 44 O CYS A 4 8.002 1.165 -1.698 1.00 0.00 O ATOM 45 CB CYS A 4 4.998 0.445 -1.295 1.00 0.00 C ATOM 46 SG CYS A 4 3.395 1.126 -0.800 1.00 0.00 S ATOM 0 H CYS A 4 5.669 2.585 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 4 6.003 -0.216 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.314 0.950 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.857 -0.607 -1.545 1.00 0.00 H new ATOM 51 N VAL A 5 7.906 -0.947 -0.982 1.00 0.00 N ATOM 52 CA VAL A 5 9.016 -1.457 -1.778 1.00 0.00 C ATOM 53 C VAL A 5 8.542 -1.540 -3.224 1.00 0.00 C ATOM 54 O VAL A 5 8.098 -2.587 -3.690 1.00 0.00 O ATOM 55 CB VAL A 5 9.487 -2.819 -1.242 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.711 -3.321 -2.015 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.881 -2.708 0.234 1.00 0.00 C ATOM 0 H VAL A 5 7.484 -1.662 -0.390 1.00 0.00 H new ATOM 0 HA VAL A 5 9.878 -0.793 -1.717 1.00 0.00 H new ATOM 0 HB VAL A 5 8.658 -3.516 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.023 -4.286 -1.615 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.456 -3.430 -3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.526 -2.605 -1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.212 -3.681 0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.691 -1.987 0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.021 -2.377 0.816 1.00 0.00 H new ATOM 67 N ARG A 6 8.510 -0.385 -3.899 1.00 0.00 N ATOM 68 CA ARG A 6 8.098 -0.224 -5.294 1.00 0.00 C ATOM 69 C ARG A 6 6.725 -0.847 -5.579 1.00 0.00 C ATOM 70 O ARG A 6 6.434 -1.343 -6.669 1.00 0.00 O ATOM 71 CB ARG A 6 9.247 -0.711 -6.199 1.00 0.00 C ATOM 72 CG ARG A 6 9.452 0.196 -7.423 1.00 0.00 C ATOM 73 CD ARG A 6 9.323 -0.561 -8.749 1.00 0.00 C ATOM 74 NE ARG A 6 7.996 -1.180 -8.827 1.00 0.00 N ATOM 75 CZ ARG A 6 7.036 -0.964 -9.705 1.00 0.00 C ATOM 76 NH1 ARG A 6 7.280 -0.537 -10.922 1.00 0.00 N ATOM 77 NH2 ARG A 6 5.802 -1.175 -9.322 1.00 0.00 N ATOM 0 H ARG A 6 8.782 0.498 -3.468 1.00 0.00 H new ATOM 0 HA ARG A 6 7.931 0.829 -5.522 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.170 -0.750 -5.621 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.037 -1.727 -6.534 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.721 1.004 -7.398 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.438 0.657 -7.367 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.468 0.122 -9.586 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.098 -1.324 -8.822 1.00 0.00 H new ATOM 0 HE ARG A 6 7.787 -1.870 -8.105 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.240 -0.360 -11.218 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.509 -0.382 -11.572 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.610 -1.495 -8.373 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.032 -1.019 -9.973 1.00 0.00 H new ATOM 91 N GLY A 7 5.879 -0.800 -4.554 1.00 0.00 N ATOM 92 CA GLY A 7 4.520 -1.344 -4.546 1.00 0.00 C ATOM 93 C GLY A 7 4.324 -2.573 -3.649 1.00 0.00 C ATOM 94 O GLY A 7 3.196 -3.067 -3.536 1.00 0.00 O ATOM 0 H GLY A 7 6.130 -0.363 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.833 -0.562 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.244 -1.609 -5.567 1.00 0.00 H new ATOM 98 N ARG A 8 5.378 -3.095 -3.006 1.00 0.00 N ATOM 99 CA ARG A 8 5.290 -4.225 -2.083 1.00 0.00 C ATOM 100 C ARG A 8 5.649 -3.834 -0.653 1.00 0.00 C ATOM 101 O ARG A 8 5.924 -2.676 -0.374 1.00 0.00 O ATOM 102 CB ARG A 8 6.144 -5.373 -2.640 1.00 0.00 C ATOM 103 CG ARG A 8 5.628 -5.960 -3.969 1.00 0.00 C ATOM 104 CD ARG A 8 4.304 -6.737 -3.852 1.00 0.00 C ATOM 105 NE ARG A 8 3.162 -5.842 -3.605 1.00 0.00 N ATOM 106 CZ ARG A 8 2.282 -5.941 -2.621 1.00 0.00 C ATOM 107 NH1 ARG A 8 2.040 -7.049 -1.967 1.00 0.00 N ATOM 108 NH2 ARG A 8 1.673 -4.864 -2.205 1.00 0.00 N ATOM 0 H ARG A 8 6.326 -2.736 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 8 4.257 -4.567 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.163 -5.015 -2.786 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.190 -6.170 -1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.496 -5.148 -4.684 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.389 -6.624 -4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.132 -7.301 -4.769 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.379 -7.462 -3.041 1.00 0.00 H new ATOM 0 HE ARG A 8 3.036 -5.068 -4.257 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.543 -7.903 -2.207 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.348 -7.058 -1.218 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.878 -3.963 -2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.992 -4.923 -1.448 1.00 0.00 H new ATOM 122 N CYS A 9 5.553 -4.793 0.262 1.00 0.00 N ATOM 123 CA CYS A 9 5.746 -4.664 1.696 1.00 0.00 C ATOM 124 C CYS A 9 5.641 -6.087 2.269 1.00 0.00 C ATOM 125 O CYS A 9 5.384 -7.008 1.488 1.00 0.00 O ATOM 126 CB CYS A 9 4.675 -3.719 2.256 1.00 0.00 C ATOM 127 SG CYS A 9 5.310 -2.098 2.759 1.00 0.00 S ATOM 0 H CYS A 9 5.321 -5.750 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 9 6.712 -4.236 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.901 -3.576 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.200 -4.194 3.114 1.00 0.00 H new ATOM 132 N PRO A 10 5.838 -6.300 3.579 1.00 0.00 N ATOM 133 CA PRO A 10 5.788 -7.632 4.171 1.00 0.00 C ATOM 134 C PRO A 10 4.412 -8.310 4.069 1.00 0.00 C ATOM 135 O PRO A 10 3.444 -7.758 3.543 1.00 0.00 O ATOM 136 CB PRO A 10 6.273 -7.461 5.617 1.00 0.00 C ATOM 137 CG PRO A 10 6.017 -5.986 5.919 1.00 0.00 C ATOM 138 CD PRO A 10 6.254 -5.318 4.568 1.00 0.00 C ATOM 0 HA PRO A 10 6.429 -8.319 3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.726 -8.110 6.301 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.329 -7.712 5.716 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.003 -5.817 6.281 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.695 -5.606 6.683 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.676 -4.398 4.477 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.303 -5.050 4.440 1.00 0.00 H new ATOM 146 N SER A 11 4.367 -9.550 4.569 1.00 0.00 N ATOM 147 CA SER A 11 3.287 -10.535 4.570 1.00 0.00 C ATOM 148 C SER A 11 1.957 -10.106 3.959 1.00 0.00 C ATOM 149 O SER A 11 0.950 -9.915 4.641 1.00 0.00 O ATOM 150 CB SER A 11 3.092 -11.010 5.993 1.00 0.00 C ATOM 151 OG SER A 11 4.349 -11.425 6.490 1.00 0.00 O ATOM 0 H SER A 11 5.189 -9.929 5.039 1.00 0.00 H new ATOM 0 HA SER A 11 3.612 -11.331 3.900 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.684 -10.209 6.610 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.378 -11.833 6.026 1.00 0.00 H new ATOM 0 HG SER A 11 4.249 -11.736 7.414 1.00 0.00 H new ATOM 157 N GLY A 12 1.949 -10.024 2.633 1.00 0.00 N ATOM 158 CA GLY A 12 0.762 -9.734 1.837 1.00 0.00 C ATOM 159 C GLY A 12 0.117 -8.387 2.165 1.00 0.00 C ATOM 160 O GLY A 12 -1.108 -8.311 2.259 1.00 0.00 O ATOM 0 H GLY A 12 2.788 -10.161 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.031 -9.751 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.029 -10.525 1.992 1.00 0.00 H new ATOM 164 N MET A 13 0.897 -7.331 2.403 1.00 0.00 N ATOM 165 CA MET A 13 0.329 -5.981 2.449 1.00 0.00 C ATOM 166 C MET A 13 0.066 -5.425 1.043 1.00 0.00 C ATOM 167 O MET A 13 0.560 -5.936 0.031 1.00 0.00 O ATOM 168 CB MET A 13 1.256 -5.038 3.217 1.00 0.00 C ATOM 169 CG MET A 13 1.374 -5.432 4.689 1.00 0.00 C ATOM 170 SD MET A 13 2.439 -4.318 5.637 1.00 0.00 S ATOM 171 CE MET A 13 2.310 -5.097 7.266 1.00 0.00 C ATOM 0 H MET A 13 1.903 -7.380 2.564 1.00 0.00 H new ATOM 0 HA MET A 13 -0.628 -6.048 2.967 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.245 -5.047 2.758 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.879 -4.018 3.143 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.380 -5.444 5.137 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.767 -6.447 4.757 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.909 -4.538 7.985 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.268 -5.100 7.587 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.675 -6.123 7.209 1.00 0.00 H new ATOM 181 N CYS A 14 -0.683 -4.328 0.987 1.00 0.00 N ATOM 182 CA CYS A 14 -1.079 -3.617 -0.224 1.00 0.00 C ATOM 183 C CYS A 14 -0.538 -2.179 -0.162 1.00 0.00 C ATOM 184 O CYS A 14 -0.042 -1.766 0.883 1.00 0.00 O ATOM 185 CB CYS A 14 -2.605 -3.670 -0.327 1.00 0.00 C ATOM 186 SG CYS A 14 -3.369 -5.246 0.180 1.00 0.00 S ATOM 0 H CYS A 14 -1.050 -3.888 1.831 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.662 -4.078 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.022 -2.870 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.890 -3.463 -1.359 1.00 0.00 H new ATOM 191 N CYS A 15 -0.597 -1.428 -1.268 1.00 0.00 N ATOM 192 CA CYS A 15 0.063 -0.123 -1.404 1.00 0.00 C ATOM 193 C CYS A 15 -0.913 0.975 -1.860 1.00 0.00 C ATOM 194 O CYS A 15 -1.733 0.735 -2.749 1.00 0.00 O ATOM 195 CB CYS A 15 1.217 -0.273 -2.400 1.00 0.00 C ATOM 196 SG CYS A 15 2.293 1.180 -2.511 1.00 0.00 S ATOM 0 H CYS A 15 -1.110 -1.712 -2.103 1.00 0.00 H new ATOM 0 HA CYS A 15 0.440 0.188 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.819 -1.136 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.806 -0.483 -3.387 1.00 0.00 H new ATOM 201 N SER A 16 -0.804 2.168 -1.260 1.00 0.00 N ATOM 202 CA SER A 16 -1.769 3.265 -1.315 1.00 0.00 C ATOM 203 C SER A 16 -1.578 4.187 -2.511 1.00 0.00 C ATOM 204 O SER A 16 -0.672 4.022 -3.325 1.00 0.00 O ATOM 205 CB SER A 16 -1.656 4.113 -0.039 1.00 0.00 C ATOM 206 OG SER A 16 -0.569 5.030 -0.103 1.00 0.00 O ATOM 0 H SER A 16 0.009 2.403 -0.691 1.00 0.00 H new ATOM 0 HA SER A 16 -2.750 2.800 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.585 4.662 0.115 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.527 3.457 0.822 1.00 0.00 H new ATOM 0 HG SER A 16 -0.532 5.552 0.726 1.00 0.00 H new ATOM 212 N GLN A 17 -2.399 5.239 -2.563 1.00 0.00 N ATOM 213 CA GLN A 17 -2.281 6.282 -3.567 1.00 0.00 C ATOM 214 C GLN A 17 -1.090 7.210 -3.285 1.00 0.00 C ATOM 215 O GLN A 17 -0.782 8.075 -4.096 1.00 0.00 O ATOM 216 CB GLN A 17 -3.570 7.125 -3.633 1.00 0.00 C ATOM 217 CG GLN A 17 -4.914 6.397 -3.470 1.00 0.00 C ATOM 218 CD GLN A 17 -5.164 5.909 -2.045 1.00 0.00 C ATOM 219 OE1 GLN A 17 -4.549 6.351 -1.079 1.00 0.00 O ATOM 220 NE2 GLN A 17 -5.988 4.905 -1.870 1.00 0.00 N ATOM 0 H GLN A 17 -3.164 5.385 -1.905 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.118 5.785 -4.523 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.509 7.891 -2.860 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.583 7.641 -4.593 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.721 7.068 -3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.943 5.545 -4.149 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.506 4.527 -2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.111 4.502 -0.941 1.00 0.00 H new ATOM 276 N CYS A 21 2.059 1.548 2.639 1.00 0.00 N ATOM 277 CA CYS A 21 1.508 0.200 2.572 1.00 0.00 C ATOM 278 C CYS A 21 0.710 -0.210 3.813 1.00 0.00 C ATOM 279 O CYS A 21 0.886 0.332 4.901 1.00 0.00 O ATOM 280 CB CYS A 21 2.642 -0.788 2.274 1.00 0.00 C ATOM 281 SG CYS A 21 3.727 -1.195 3.663 1.00 0.00 S ATOM 0 HA CYS A 21 0.778 0.185 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.202 -1.712 1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.253 -0.377 1.470 1.00 0.00 H new ATOM 286 N GLY A 22 -0.169 -1.197 3.641 1.00 0.00 N ATOM 287 CA GLY A 22 -0.956 -1.771 4.722 1.00 0.00 C ATOM 288 C GLY A 22 -2.003 -2.729 4.162 1.00 0.00 C ATOM 289 O GLY A 22 -2.059 -2.945 2.952 1.00 0.00 O ATOM 0 H GLY A 22 -0.354 -1.623 2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.303 -2.300 5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.444 -0.977 5.287 1.00 0.00 H new ATOM 293 N LYS A 23 -2.848 -3.299 5.026 1.00 0.00 N ATOM 294 CA LYS A 23 -3.984 -4.134 4.601 1.00 0.00 C ATOM 295 C LYS A 23 -5.329 -3.407 4.647 1.00 0.00 C ATOM 296 O LYS A 23 -6.360 -3.985 4.327 1.00 0.00 O ATOM 297 CB LYS A 23 -4.041 -5.419 5.440 1.00 0.00 C ATOM 298 CG LYS A 23 -2.817 -6.316 5.215 1.00 0.00 C ATOM 299 CD LYS A 23 -2.904 -7.541 6.132 1.00 0.00 C ATOM 300 CE LYS A 23 -1.667 -8.434 5.995 1.00 0.00 C ATOM 301 NZ LYS A 23 -1.677 -9.221 4.742 1.00 0.00 N ATOM 0 H LYS A 23 -2.768 -3.197 6.038 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.809 -4.383 3.554 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.108 -5.158 6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.946 -5.973 5.190 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.771 -6.632 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.903 -5.759 5.420 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.006 -7.215 7.167 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.798 -8.116 5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.770 -7.815 6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.615 -9.112 6.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.812 -9.796 4.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.509 -9.845 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.716 -8.576 3.927 1.00 0.00 H new ATOM 315 N GLY A 24 -5.322 -2.138 5.040 1.00 0.00 N ATOM 316 CA GLY A 24 -6.547 -1.368 5.231 1.00 0.00 C ATOM 317 C GLY A 24 -7.140 -0.879 3.904 1.00 0.00 C ATOM 318 O GLY A 24 -6.427 -0.806 2.898 1.00 0.00 O ATOM 0 H GLY A 24 -4.469 -1.614 5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.282 -1.982 5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.339 -0.511 5.871 1.00 0.00 H new ATOM 322 N PRO A 25 -8.422 -0.476 3.901 1.00 0.00 N ATOM 323 CA PRO A 25 -9.157 -0.071 2.707 1.00 0.00 C ATOM 324 C PRO A 25 -8.360 0.843 1.779 1.00 0.00 C ATOM 325 O PRO A 25 -8.141 0.490 0.622 1.00 0.00 O ATOM 326 CB PRO A 25 -10.442 0.581 3.225 1.00 0.00 C ATOM 327 CG PRO A 25 -10.708 -0.205 4.507 1.00 0.00 C ATOM 328 CD PRO A 25 -9.304 -0.455 5.058 1.00 0.00 C ATOM 0 HA PRO A 25 -9.372 -0.932 2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.309 1.645 3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.262 0.488 2.513 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.321 0.362 5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.234 -1.138 4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.013 0.329 5.757 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.259 -1.399 5.601 1.00 0.00 H new ATOM 336 N LYS A 26 -7.861 1.975 2.295 1.00 0.00 N ATOM 337 CA LYS A 26 -7.065 2.956 1.547 1.00 0.00 C ATOM 338 C LYS A 26 -5.771 2.408 0.952 1.00 0.00 C ATOM 339 O LYS A 26 -5.260 3.010 0.009 1.00 0.00 O ATOM 340 CB LYS A 26 -6.706 4.124 2.475 1.00 0.00 C ATOM 341 CG LYS A 26 -7.842 5.155 2.538 1.00 0.00 C ATOM 342 CD LYS A 26 -7.665 6.203 1.428 1.00 0.00 C ATOM 343 CE LYS A 26 -6.559 7.176 1.851 1.00 0.00 C ATOM 344 NZ LYS A 26 -5.979 7.935 0.723 1.00 0.00 N ATOM 0 H LYS A 26 -8.004 2.240 3.270 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.690 3.264 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.499 3.746 3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.794 4.605 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.804 4.655 2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.847 5.643 3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.404 5.718 0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.599 6.740 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.963 7.877 2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.766 6.618 2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.351 8.678 1.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.434 7.291 0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.743 8.371 0.169 1.00 0.00 H new ATOM 358 N TYR A 27 -5.251 1.303 1.485 1.00 0.00 N ATOM 359 CA TYR A 27 -4.013 0.688 1.022 1.00 0.00 C ATOM 360 C TYR A 27 -4.303 -0.431 0.035 1.00 0.00 C ATOM 361 O TYR A 27 -3.564 -0.630 -0.925 1.00 0.00 O ATOM 362 CB TYR A 27 -3.267 0.095 2.217 1.00 0.00 C ATOM 363 CG TYR A 27 -2.894 1.111 3.276 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.725 1.867 3.117 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.726 1.339 4.388 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.326 2.781 4.109 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.367 2.312 5.343 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.160 3.017 5.211 1.00 0.00 C ATOM 369 OH TYR A 27 -1.858 4.014 6.086 1.00 0.00 O ATOM 0 H TYR A 27 -5.686 0.805 2.261 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.412 1.453 0.532 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.887 -0.678 2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.360 -0.393 1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.126 1.747 2.226 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.636 0.771 4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.382 3.298 4.022 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.022 2.515 6.178 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.537 4.046 6.792 1.00 0.00 H new ATOM 379 N CYS A 28 -5.365 -1.194 0.293 1.00 0.00 N ATOM 380 CA CYS A 28 -5.637 -2.388 -0.477 1.00 0.00 C ATOM 381 C CYS A 28 -6.788 -2.245 -1.477 1.00 0.00 C ATOM 382 O CYS A 28 -6.602 -2.580 -2.650 1.00 0.00 O ATOM 383 CB CYS A 28 -5.827 -3.536 0.503 1.00 0.00 C ATOM 384 SG CYS A 28 -5.358 -5.097 -0.275 1.00 0.00 S ATOM 0 H CYS A 28 -6.044 -1.000 1.029 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.785 -2.591 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.222 -3.368 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.867 -3.580 0.827 1.00 0.00 H new