USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 16 SER OG : rot 60:sc= 1.33 USER MOD Set 1.2: A 17 GLN : amide:sc= 1.05 K(o=4,f=-5.5!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ -153:sc= 1.58 (180deg=0.457) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0155 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 1.24 (180deg=1.04) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.019 2.683 3.136 1.00 0.00 N ATOM 27 CA GLU A 3 6.201 3.434 1.901 1.00 0.00 C ATOM 28 C GLU A 3 5.851 2.501 0.725 1.00 0.00 C ATOM 29 O GLU A 3 6.183 1.315 0.751 1.00 0.00 O ATOM 30 CB GLU A 3 7.613 4.044 1.765 1.00 0.00 C ATOM 31 CG GLU A 3 8.868 3.202 2.095 1.00 0.00 C ATOM 32 CD GLU A 3 9.093 1.981 1.203 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.383 2.187 -0.002 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.034 0.843 1.728 1.00 0.00 O ATOM 0 HA GLU A 3 5.533 4.296 1.905 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.717 4.387 0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.643 4.929 2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.745 3.846 2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.798 2.867 3.130 1.00 0.00 H new ATOM 41 N CYS A 4 5.162 2.991 -0.308 1.00 0.00 N ATOM 42 CA CYS A 4 4.991 2.239 -1.553 1.00 0.00 C ATOM 43 C CYS A 4 6.321 2.212 -2.315 1.00 0.00 C ATOM 44 O CYS A 4 6.846 3.259 -2.698 1.00 0.00 O ATOM 45 CB CYS A 4 3.825 2.789 -2.378 1.00 0.00 C ATOM 46 SG CYS A 4 2.251 2.689 -1.488 1.00 0.00 S ATOM 0 H CYS A 4 4.713 3.907 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 4 4.722 1.207 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.026 3.827 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.748 2.232 -3.312 1.00 0.00 H new ATOM 51 N VAL A 5 6.865 1.006 -2.513 1.00 0.00 N ATOM 52 CA VAL A 5 8.191 0.661 -3.044 1.00 0.00 C ATOM 53 C VAL A 5 8.362 1.228 -4.455 1.00 0.00 C ATOM 54 O VAL A 5 8.037 0.595 -5.460 1.00 0.00 O ATOM 55 CB VAL A 5 8.430 -0.864 -2.988 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.874 -1.204 -3.382 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.183 -1.423 -1.577 1.00 0.00 C ATOM 0 H VAL A 5 6.337 0.164 -2.283 1.00 0.00 H new ATOM 0 HA VAL A 5 8.954 1.119 -2.415 1.00 0.00 H new ATOM 0 HB VAL A 5 7.728 -1.315 -3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.019 -2.283 -3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.066 -0.855 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.564 -0.715 -2.694 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.361 -2.498 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.861 -0.942 -0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.152 -1.225 -1.283 1.00 0.00 H new ATOM 67 N ARG A 6 8.782 2.494 -4.508 1.00 0.00 N ATOM 68 CA ARG A 6 8.691 3.413 -5.651 1.00 0.00 C ATOM 69 C ARG A 6 7.339 3.267 -6.378 1.00 0.00 C ATOM 70 O ARG A 6 7.271 3.181 -7.604 1.00 0.00 O ATOM 71 CB ARG A 6 9.939 3.285 -6.554 1.00 0.00 C ATOM 72 CG ARG A 6 11.278 3.071 -5.814 1.00 0.00 C ATOM 73 CD ARG A 6 11.590 4.049 -4.658 1.00 0.00 C ATOM 74 NE ARG A 6 11.981 3.314 -3.436 1.00 0.00 N ATOM 75 CZ ARG A 6 11.226 3.045 -2.374 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.098 3.657 -2.102 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.554 2.100 -1.532 1.00 0.00 N ATOM 0 H ARG A 6 9.224 2.936 -3.702 1.00 0.00 H new ATOM 0 HA ARG A 6 8.701 4.443 -5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.786 2.451 -7.239 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.020 4.186 -7.162 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.289 2.057 -5.415 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.085 3.136 -6.543 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.393 4.724 -4.954 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.715 4.666 -4.452 1.00 0.00 H new ATOM 0 HE ARG A 6 12.942 2.973 -3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.752 4.388 -2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.567 3.402 -1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.402 1.554 -1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.962 1.909 -0.724 1.00 0.00 H new ATOM 91 N GLY A 7 6.259 3.158 -5.595 1.00 0.00 N ATOM 92 CA GLY A 7 4.874 2.963 -6.038 1.00 0.00 C ATOM 93 C GLY A 7 4.366 1.511 -6.063 1.00 0.00 C ATOM 94 O GLY A 7 3.157 1.320 -6.162 1.00 0.00 O ATOM 0 H GLY A 7 6.333 3.206 -4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.221 3.543 -5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.774 3.378 -7.041 1.00 0.00 H new ATOM 98 N ARG A 8 5.233 0.490 -5.962 1.00 0.00 N ATOM 99 CA ARG A 8 4.842 -0.922 -5.831 1.00 0.00 C ATOM 100 C ARG A 8 4.576 -1.286 -4.362 1.00 0.00 C ATOM 101 O ARG A 8 4.833 -0.496 -3.457 1.00 0.00 O ATOM 102 CB ARG A 8 5.942 -1.823 -6.430 1.00 0.00 C ATOM 103 CG ARG A 8 6.079 -1.780 -7.964 1.00 0.00 C ATOM 104 CD ARG A 8 7.162 -0.833 -8.515 1.00 0.00 C ATOM 105 NE ARG A 8 6.720 0.564 -8.686 1.00 0.00 N ATOM 106 CZ ARG A 8 5.905 1.058 -9.609 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.285 0.304 -10.487 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.715 2.352 -9.661 1.00 0.00 N ATOM 0 H ARG A 8 6.244 0.626 -5.969 1.00 0.00 H new ATOM 0 HA ARG A 8 3.915 -1.082 -6.382 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.898 -1.539 -5.990 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.746 -2.852 -6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.290 -2.789 -8.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.118 -1.488 -8.387 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.019 -0.850 -7.842 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.505 -1.213 -9.477 1.00 0.00 H new ATOM 0 HE ARG A 8 7.087 1.234 -8.010 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.421 -0.707 -10.478 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.667 0.729 -11.179 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.190 2.964 -8.998 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.092 2.748 -10.365 1.00 0.00 H new ATOM 122 N CYS A 9 4.107 -2.509 -4.111 1.00 0.00 N ATOM 123 CA CYS A 9 3.994 -3.095 -2.778 1.00 0.00 C ATOM 124 C CYS A 9 4.369 -4.592 -2.804 1.00 0.00 C ATOM 125 O CYS A 9 4.433 -5.173 -3.890 1.00 0.00 O ATOM 126 CB CYS A 9 2.569 -2.855 -2.253 1.00 0.00 C ATOM 127 SG CYS A 9 2.264 -1.167 -1.672 1.00 0.00 S ATOM 0 H CYS A 9 3.787 -3.135 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 9 4.697 -2.617 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.858 -3.088 -3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.374 -3.549 -1.436 1.00 0.00 H new ATOM 132 N PRO A 10 4.641 -5.213 -1.635 1.00 0.00 N ATOM 133 CA PRO A 10 4.889 -6.653 -1.503 1.00 0.00 C ATOM 134 C PRO A 10 3.769 -7.551 -2.057 1.00 0.00 C ATOM 135 O PRO A 10 2.657 -7.096 -2.315 1.00 0.00 O ATOM 136 CB PRO A 10 5.069 -6.901 0.001 1.00 0.00 C ATOM 137 CG PRO A 10 5.537 -5.556 0.544 1.00 0.00 C ATOM 138 CD PRO A 10 4.812 -4.552 -0.349 1.00 0.00 C ATOM 0 HA PRO A 10 5.763 -6.918 -2.097 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.136 -7.217 0.468 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.802 -7.685 0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.269 -5.429 1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.620 -5.448 0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.849 -4.274 0.078 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.391 -3.634 -0.455 1.00 0.00 H new ATOM 146 N SER A 11 4.055 -8.853 -2.168 1.00 0.00 N ATOM 147 CA SER A 11 3.200 -9.910 -2.724 1.00 0.00 C ATOM 148 C SER A 11 1.737 -9.849 -2.258 1.00 0.00 C ATOM 149 O SER A 11 1.406 -10.283 -1.156 1.00 0.00 O ATOM 150 CB SER A 11 3.810 -11.276 -2.390 1.00 0.00 C ATOM 151 OG SER A 11 5.164 -11.311 -2.801 1.00 0.00 O ATOM 0 H SER A 11 4.951 -9.222 -1.850 1.00 0.00 H new ATOM 0 HA SER A 11 3.166 -9.752 -3.802 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.741 -11.463 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.249 -12.067 -2.888 1.00 0.00 H new ATOM 0 HG SER A 11 5.549 -12.185 -2.584 1.00 0.00 H new ATOM 157 N GLY A 12 0.857 -9.301 -3.106 1.00 0.00 N ATOM 158 CA GLY A 12 -0.581 -9.179 -2.853 1.00 0.00 C ATOM 159 C GLY A 12 -0.991 -7.990 -1.973 1.00 0.00 C ATOM 160 O GLY A 12 -2.189 -7.806 -1.743 1.00 0.00 O ATOM 0 H GLY A 12 1.135 -8.921 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.096 -9.097 -3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.930 -10.097 -2.381 1.00 0.00 H new ATOM 164 N MET A 13 -0.034 -7.190 -1.484 1.00 0.00 N ATOM 165 CA MET A 13 -0.302 -5.899 -0.852 1.00 0.00 C ATOM 166 C MET A 13 -0.525 -4.809 -1.905 1.00 0.00 C ATOM 167 O MET A 13 -0.121 -4.929 -3.060 1.00 0.00 O ATOM 168 CB MET A 13 0.855 -5.474 0.063 1.00 0.00 C ATOM 169 CG MET A 13 1.126 -6.432 1.219 1.00 0.00 C ATOM 170 SD MET A 13 2.307 -5.754 2.415 1.00 0.00 S ATOM 171 CE MET A 13 2.436 -7.167 3.539 1.00 0.00 C ATOM 0 H MET A 13 0.957 -7.427 -1.518 1.00 0.00 H new ATOM 0 HA MET A 13 -1.206 -6.019 -0.254 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.761 -5.381 -0.536 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.638 -4.486 0.469 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.189 -6.659 1.727 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.511 -7.373 0.825 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.128 -6.928 4.346 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.454 -7.390 3.957 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.803 -8.035 2.991 1.00 0.00 H new ATOM 181 N CYS A 14 -1.141 -3.711 -1.469 1.00 0.00 N ATOM 182 CA CYS A 14 -1.599 -2.609 -2.309 1.00 0.00 C ATOM 183 C CYS A 14 -1.293 -1.258 -1.652 1.00 0.00 C ATOM 184 O CYS A 14 -1.137 -1.174 -0.431 1.00 0.00 O ATOM 185 CB CYS A 14 -3.100 -2.805 -2.540 1.00 0.00 C ATOM 186 SG CYS A 14 -3.520 -4.394 -3.310 1.00 0.00 S ATOM 0 H CYS A 14 -1.342 -3.560 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.076 -2.607 -3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.619 -2.726 -1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.470 -1.997 -3.171 1.00 0.00 H new ATOM 191 N CYS A 15 -1.195 -0.209 -2.474 1.00 0.00 N ATOM 192 CA CYS A 15 -0.771 1.130 -2.069 1.00 0.00 C ATOM 193 C CYS A 15 -1.968 1.983 -1.610 1.00 0.00 C ATOM 194 O CYS A 15 -2.851 2.297 -2.406 1.00 0.00 O ATOM 195 CB CYS A 15 -0.022 1.784 -3.240 1.00 0.00 C ATOM 196 SG CYS A 15 0.825 3.320 -2.794 1.00 0.00 S ATOM 0 H CYS A 15 -1.415 -0.272 -3.468 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.101 1.056 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.709 1.077 -3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.730 1.990 -4.043 1.00 0.00 H new ATOM 201 N SER A 16 -2.006 2.342 -0.322 1.00 0.00 N ATOM 202 CA SER A 16 -3.045 3.188 0.276 1.00 0.00 C ATOM 203 C SER A 16 -2.964 4.655 -0.172 1.00 0.00 C ATOM 204 O SER A 16 -1.939 5.113 -0.683 1.00 0.00 O ATOM 205 CB SER A 16 -2.931 3.131 1.800 1.00 0.00 C ATOM 206 OG SER A 16 -4.145 3.534 2.396 1.00 0.00 O ATOM 0 H SER A 16 -1.298 2.045 0.350 1.00 0.00 H new ATOM 0 HA SER A 16 -4.003 2.797 -0.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.682 2.118 2.115 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.121 3.778 2.136 1.00 0.00 H new ATOM 0 HG SER A 16 -4.865 2.935 2.108 1.00 0.00 H new ATOM 212 N GLN A 17 -4.013 5.430 0.134 1.00 0.00 N ATOM 213 CA GLN A 17 -4.197 6.838 -0.247 1.00 0.00 C ATOM 214 C GLN A 17 -3.150 7.821 0.321 1.00 0.00 C ATOM 215 O GLN A 17 -3.164 8.997 -0.028 1.00 0.00 O ATOM 216 CB GLN A 17 -5.629 7.250 0.144 1.00 0.00 C ATOM 217 CG GLN A 17 -5.825 7.386 1.665 1.00 0.00 C ATOM 218 CD GLN A 17 -7.121 6.752 2.151 1.00 0.00 C ATOM 219 OE1 GLN A 17 -7.153 5.605 2.581 1.00 0.00 O ATOM 220 NE2 GLN A 17 -8.225 7.466 2.114 1.00 0.00 N ATOM 0 H GLN A 17 -4.796 5.074 0.682 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.042 6.904 -1.324 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.871 8.200 -0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.331 6.511 -0.242 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.983 6.921 2.178 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.819 8.442 1.935 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.203 8.421 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.103 7.065 2.442 1.00 0.00 H new ATOM 255 N GLY A 19 0.312 6.564 0.425 1.00 0.00 N ATOM 256 CA GLY A 19 1.574 6.030 -0.090 1.00 0.00 C ATOM 257 C GLY A 19 2.206 4.948 0.791 1.00 0.00 C ATOM 258 O GLY A 19 3.430 4.865 0.845 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.402 5.618 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.283 6.850 -0.203 1.00 0.00 H new ATOM 262 N TYR A 20 1.390 4.118 1.457 1.00 0.00 N ATOM 263 CA TYR A 20 1.804 3.015 2.341 1.00 0.00 C ATOM 264 C TYR A 20 1.205 1.675 1.889 1.00 0.00 C ATOM 265 O TYR A 20 0.099 1.652 1.351 1.00 0.00 O ATOM 266 CB TYR A 20 1.380 3.344 3.784 1.00 0.00 C ATOM 267 CG TYR A 20 2.455 4.078 4.556 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.832 5.386 4.186 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.146 3.410 5.585 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.957 5.989 4.776 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.255 4.018 6.195 1.00 0.00 C ATOM 272 CZ TYR A 20 4.687 5.289 5.758 1.00 0.00 C ATOM 273 OH TYR A 20 5.897 5.749 6.161 1.00 0.00 O ATOM 0 H TYR A 20 0.375 4.200 1.392 1.00 0.00 H new ATOM 0 HA TYR A 20 2.888 2.912 2.292 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.475 3.951 3.763 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.131 2.419 4.305 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.256 5.925 3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.823 2.430 5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.260 6.982 4.479 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.776 3.515 6.996 1.00 0.00 H new ATOM 0 HH TYR A 20 6.264 5.149 6.844 1.00 0.00 H new ATOM 283 N CYS A 21 1.905 0.556 2.132 1.00 0.00 N ATOM 284 CA CYS A 21 1.467 -0.774 1.695 1.00 0.00 C ATOM 285 C CYS A 21 0.693 -1.553 2.766 1.00 0.00 C ATOM 286 O CYS A 21 0.980 -1.443 3.957 1.00 0.00 O ATOM 287 CB CYS A 21 2.682 -1.606 1.285 1.00 0.00 C ATOM 288 SG CYS A 21 3.588 -0.955 -0.133 1.00 0.00 S ATOM 0 H CYS A 21 2.791 0.550 2.638 1.00 0.00 H new ATOM 0 HA CYS A 21 0.790 -0.607 0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.362 -1.676 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.352 -2.619 1.056 1.00 0.00 H new ATOM 293 N GLY A 22 -0.227 -2.414 2.318 1.00 0.00 N ATOM 294 CA GLY A 22 -1.020 -3.300 3.171 1.00 0.00 C ATOM 295 C GLY A 22 -2.118 -4.024 2.386 1.00 0.00 C ATOM 296 O GLY A 22 -2.086 -4.055 1.154 1.00 0.00 O ATOM 0 H GLY A 22 -0.445 -2.515 1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.365 -4.035 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.472 -2.719 3.975 1.00 0.00 H new ATOM 300 N LYS A 23 -3.087 -4.615 3.099 1.00 0.00 N ATOM 301 CA LYS A 23 -4.262 -5.305 2.539 1.00 0.00 C ATOM 302 C LYS A 23 -5.548 -4.913 3.272 1.00 0.00 C ATOM 303 O LYS A 23 -5.500 -4.307 4.342 1.00 0.00 O ATOM 304 CB LYS A 23 -4.054 -6.831 2.584 1.00 0.00 C ATOM 305 CG LYS A 23 -2.965 -7.270 1.597 1.00 0.00 C ATOM 306 CD LYS A 23 -3.000 -8.771 1.266 1.00 0.00 C ATOM 307 CE LYS A 23 -4.262 -9.247 0.524 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.646 -8.356 -0.599 1.00 0.00 N ATOM 0 H LYS A 23 -3.075 -4.627 4.119 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.371 -4.994 1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.777 -7.134 3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.990 -7.336 2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.073 -6.701 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.989 -7.021 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.128 -9.014 0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.909 -9.334 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.093 -10.253 0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.090 -9.310 1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.381 -8.817 -1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.014 -7.460 -0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.813 -8.166 -1.192 1.00 0.00 H new ATOM 322 N GLY A 24 -6.697 -5.268 2.696 1.00 0.00 N ATOM 323 CA GLY A 24 -8.016 -4.954 3.248 1.00 0.00 C ATOM 324 C GLY A 24 -8.526 -3.562 2.838 1.00 0.00 C ATOM 325 O GLY A 24 -7.888 -2.887 2.023 1.00 0.00 O ATOM 0 H GLY A 24 -6.739 -5.789 1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.730 -5.708 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.971 -5.012 4.336 1.00 0.00 H new ATOM 329 N PRO A 25 -9.681 -3.116 3.374 1.00 0.00 N ATOM 330 CA PRO A 25 -10.371 -1.880 2.981 1.00 0.00 C ATOM 331 C PRO A 25 -9.500 -0.621 2.884 1.00 0.00 C ATOM 332 O PRO A 25 -9.698 0.190 1.985 1.00 0.00 O ATOM 333 CB PRO A 25 -11.500 -1.707 4.001 1.00 0.00 C ATOM 334 CG PRO A 25 -11.852 -3.149 4.357 1.00 0.00 C ATOM 335 CD PRO A 25 -10.494 -3.847 4.338 1.00 0.00 C ATOM 0 HA PRO A 25 -10.725 -1.989 1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.174 -1.142 4.874 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.351 -1.175 3.577 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.328 -3.219 5.335 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.541 -3.587 3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.034 -3.833 5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.597 -4.893 4.049 1.00 0.00 H new ATOM 343 N LYS A 26 -8.508 -0.476 3.769 1.00 0.00 N ATOM 344 CA LYS A 26 -7.571 0.653 3.786 1.00 0.00 C ATOM 345 C LYS A 26 -6.528 0.653 2.655 1.00 0.00 C ATOM 346 O LYS A 26 -5.827 1.663 2.532 1.00 0.00 O ATOM 347 CB LYS A 26 -6.875 0.700 5.162 1.00 0.00 C ATOM 348 CG LYS A 26 -7.686 1.450 6.231 1.00 0.00 C ATOM 349 CD LYS A 26 -7.908 2.956 5.981 1.00 0.00 C ATOM 350 CE LYS A 26 -6.609 3.748 5.766 1.00 0.00 C ATOM 351 NZ LYS A 26 -6.205 3.800 4.339 1.00 0.00 N ATOM 0 H LYS A 26 -8.330 -1.155 4.509 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.166 1.549 3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.692 -0.319 5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.902 1.179 5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.660 0.970 6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.182 1.332 7.190 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.546 3.079 5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.445 3.380 6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.740 4.763 6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.809 3.293 6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.173 3.913 4.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.487 2.918 3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.672 4.605 3.875 1.00 0.00 H new ATOM 365 N TYR A 27 -6.409 -0.424 1.869 1.00 0.00 N ATOM 366 CA TYR A 27 -5.327 -0.619 0.894 1.00 0.00 C ATOM 367 C TYR A 27 -5.793 -1.227 -0.438 1.00 0.00 C ATOM 368 O TYR A 27 -5.351 -0.771 -1.487 1.00 0.00 O ATOM 369 CB TYR A 27 -4.250 -1.522 1.509 1.00 0.00 C ATOM 370 CG TYR A 27 -3.602 -1.000 2.778 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.146 -1.307 4.040 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.429 -0.231 2.695 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.524 -0.844 5.216 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.814 0.253 3.864 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.354 -0.058 5.129 1.00 0.00 C ATOM 376 OH TYR A 27 -1.749 0.411 6.252 1.00 0.00 O ATOM 0 H TYR A 27 -7.073 -1.198 1.893 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.934 0.372 0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.695 -2.494 1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.470 -1.685 0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.046 -1.901 4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.998 -0.011 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.941 -1.089 6.182 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.926 0.864 3.792 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.957 0.932 6.004 1.00 0.00 H new ATOM 386 N CYS A 28 -6.637 -2.267 -0.402 1.00 0.00 N ATOM 387 CA CYS A 28 -7.057 -3.024 -1.589 1.00 0.00 C ATOM 388 C CYS A 28 -8.497 -3.571 -1.544 1.00 0.00 C ATOM 389 O CYS A 28 -8.874 -4.369 -2.401 1.00 0.00 O ATOM 390 CB CYS A 28 -6.084 -4.192 -1.807 1.00 0.00 C ATOM 391 SG CYS A 28 -5.526 -4.278 -3.523 1.00 0.00 S ATOM 0 H CYS A 28 -7.053 -2.611 0.464 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.039 -2.312 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.223 -4.077 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.571 -5.128 -1.534 1.00 0.00 H new