USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 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= 0.32 K(o=1.5,f=-9.4!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -149:sc= 1.19 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -178:sc= 0 (180deg=-0.0065) USER MOD Single : A 16 SER OG : rot -100:sc= -0.572 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 2.33 (180deg=2.27) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.484 3.573 3.753 1.00 0.00 N ATOM 27 CA GLU A 3 6.537 3.592 2.296 1.00 0.00 C ATOM 28 C GLU A 3 6.653 2.186 1.684 1.00 0.00 C ATOM 29 O GLU A 3 7.155 1.256 2.312 1.00 0.00 O ATOM 30 CB GLU A 3 7.720 4.466 1.851 1.00 0.00 C ATOM 31 CG GLU A 3 7.588 5.951 2.228 1.00 0.00 C ATOM 32 CD GLU A 3 7.833 6.284 3.709 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.195 5.397 4.528 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.622 7.451 4.105 1.00 0.00 O ATOM 0 HA GLU A 3 5.597 4.009 1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.635 4.071 2.293 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.829 4.386 0.769 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.291 6.525 1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.587 6.288 1.959 1.00 0.00 H new ATOM 41 N CYS A 4 6.217 2.023 0.432 1.00 0.00 N ATOM 42 CA CYS A 4 6.219 0.716 -0.216 1.00 0.00 C ATOM 43 C CYS A 4 7.557 0.385 -0.883 1.00 0.00 C ATOM 44 O CYS A 4 8.251 1.238 -1.436 1.00 0.00 O ATOM 45 CB CYS A 4 5.103 0.631 -1.268 1.00 0.00 C ATOM 46 SG CYS A 4 3.474 1.249 -0.774 1.00 0.00 S ATOM 0 H CYS A 4 5.859 2.781 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 4 6.048 -0.014 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.424 1.184 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.995 -0.412 -1.567 1.00 0.00 H new ATOM 51 N VAL A 5 7.839 -0.912 -0.988 1.00 0.00 N ATOM 52 CA VAL A 5 8.958 -1.465 -1.740 1.00 0.00 C ATOM 53 C VAL A 5 8.596 -1.384 -3.217 1.00 0.00 C ATOM 54 O VAL A 5 8.132 -2.353 -3.814 1.00 0.00 O ATOM 55 CB VAL A 5 9.257 -2.906 -1.293 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.512 -3.443 -1.985 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.496 -2.965 0.219 1.00 0.00 C ATOM 0 H VAL A 5 7.273 -1.630 -0.535 1.00 0.00 H new ATOM 0 HA VAL A 5 9.871 -0.898 -1.556 1.00 0.00 H new ATOM 0 HB VAL A 5 8.392 -3.512 -1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.702 -4.463 -1.652 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.364 -3.435 -3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.365 -2.814 -1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.706 -3.993 0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.345 -2.333 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.607 -2.611 0.742 1.00 0.00 H new ATOM 67 N ARG A 6 8.685 -0.169 -3.771 1.00 0.00 N ATOM 68 CA ARG A 6 8.365 0.161 -5.166 1.00 0.00 C ATOM 69 C ARG A 6 6.991 -0.356 -5.587 1.00 0.00 C ATOM 70 O ARG A 6 6.764 -0.725 -6.736 1.00 0.00 O ATOM 71 CB ARG A 6 9.523 -0.296 -6.079 1.00 0.00 C ATOM 72 CG ARG A 6 9.923 0.780 -7.097 1.00 0.00 C ATOM 73 CD ARG A 6 9.055 0.817 -8.360 1.00 0.00 C ATOM 74 NE ARG A 6 9.431 -0.244 -9.315 1.00 0.00 N ATOM 75 CZ ARG A 6 8.694 -1.262 -9.739 1.00 0.00 C ATOM 76 NH1 ARG A 6 7.537 -1.570 -9.204 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.119 -2.007 -10.734 1.00 0.00 N ATOM 0 H ARG A 6 8.994 0.644 -3.239 1.00 0.00 H new ATOM 0 HA ARG A 6 8.279 1.243 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.387 -0.551 -5.466 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.229 -1.202 -6.608 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.878 1.755 -6.612 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.960 0.617 -7.389 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.007 0.703 -8.084 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.154 1.790 -8.841 1.00 0.00 H new ATOM 0 HE ARG A 6 10.375 -0.187 -9.696 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.170 -1.017 -8.429 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.004 -2.362 -9.563 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.014 -1.802 -11.179 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.554 -2.790 -11.062 1.00 0.00 H new ATOM 91 N GLY A 7 6.079 -0.365 -4.619 1.00 0.00 N ATOM 92 CA GLY A 7 4.696 -0.815 -4.769 1.00 0.00 C ATOM 93 C GLY A 7 4.350 -2.110 -4.025 1.00 0.00 C ATOM 94 O GLY A 7 3.175 -2.474 -3.975 1.00 0.00 O ATOM 0 H GLY A 7 6.289 -0.047 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.033 -0.024 -4.418 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.489 -0.957 -5.830 1.00 0.00 H new ATOM 98 N ARG A 8 5.322 -2.813 -3.424 1.00 0.00 N ATOM 99 CA ARG A 8 5.064 -4.024 -2.641 1.00 0.00 C ATOM 100 C ARG A 8 5.432 -3.831 -1.175 1.00 0.00 C ATOM 101 O ARG A 8 5.879 -2.765 -0.775 1.00 0.00 O ATOM 102 CB ARG A 8 5.822 -5.201 -3.276 1.00 0.00 C ATOM 103 CG ARG A 8 5.032 -5.888 -4.400 1.00 0.00 C ATOM 104 CD ARG A 8 3.608 -6.309 -4.000 1.00 0.00 C ATOM 105 NE ARG A 8 3.551 -6.933 -2.661 1.00 0.00 N ATOM 106 CZ ARG A 8 2.564 -6.805 -1.783 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.438 -6.202 -2.071 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.680 -7.246 -0.556 1.00 0.00 N ATOM 0 H ARG A 8 6.308 -2.555 -3.469 1.00 0.00 H new ATOM 0 HA ARG A 8 3.997 -4.244 -2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.771 -4.842 -3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.056 -5.934 -2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.973 -5.213 -5.254 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.581 -6.770 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.957 -5.435 -4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.220 -7.010 -4.739 1.00 0.00 H new ATOM 0 HE ARG A 8 4.343 -7.515 -2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.294 -5.808 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.705 -6.126 -1.366 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.543 -7.700 -0.257 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.907 -7.136 0.101 1.00 0.00 H new ATOM 122 N CYS A 9 5.213 -4.867 -0.370 1.00 0.00 N ATOM 123 CA CYS A 9 5.535 -4.922 1.043 1.00 0.00 C ATOM 124 C CYS A 9 5.469 -6.386 1.503 1.00 0.00 C ATOM 125 O CYS A 9 5.026 -7.241 0.727 1.00 0.00 O ATOM 126 CB CYS A 9 4.529 -4.042 1.788 1.00 0.00 C ATOM 127 SG CYS A 9 5.232 -2.475 2.354 1.00 0.00 S ATOM 0 H CYS A 9 4.785 -5.730 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 9 6.540 -4.552 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.682 -3.837 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.143 -4.591 2.647 1.00 0.00 H new ATOM 132 N PRO A 10 5.884 -6.685 2.743 1.00 0.00 N ATOM 133 CA PRO A 10 5.850 -8.031 3.302 1.00 0.00 C ATOM 134 C PRO A 10 4.432 -8.478 3.680 1.00 0.00 C ATOM 135 O PRO A 10 3.441 -7.781 3.445 1.00 0.00 O ATOM 136 CB PRO A 10 6.798 -7.972 4.509 1.00 0.00 C ATOM 137 CG PRO A 10 6.665 -6.527 4.983 1.00 0.00 C ATOM 138 CD PRO A 10 6.518 -5.760 3.671 1.00 0.00 C ATOM 0 HA PRO A 10 6.167 -8.780 2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.507 -8.679 5.285 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.824 -8.211 4.228 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.800 -6.391 5.632 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.540 -6.203 5.547 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.912 -4.865 3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.489 -5.434 3.297 1.00 0.00 H new ATOM 146 N SER A 11 4.364 -9.678 4.267 1.00 0.00 N ATOM 147 CA SER A 11 3.250 -10.274 5.002 1.00 0.00 C ATOM 148 C SER A 11 1.854 -9.967 4.478 1.00 0.00 C ATOM 149 O SER A 11 0.913 -9.693 5.224 1.00 0.00 O ATOM 150 CB SER A 11 3.411 -9.862 6.449 1.00 0.00 C ATOM 151 OG SER A 11 4.661 -10.339 6.904 1.00 0.00 O ATOM 0 H SER A 11 5.162 -10.312 4.235 1.00 0.00 H new ATOM 0 HA SER A 11 3.309 -11.354 4.868 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.360 -8.777 6.544 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.603 -10.273 7.054 1.00 0.00 H new ATOM 0 HG SER A 11 4.788 -10.082 7.841 1.00 0.00 H new ATOM 157 N GLY A 12 1.732 -10.034 3.161 1.00 0.00 N ATOM 158 CA GLY A 12 0.495 -9.793 2.432 1.00 0.00 C ATOM 159 C GLY A 12 -0.119 -8.424 2.733 1.00 0.00 C ATOM 160 O GLY A 12 -1.331 -8.332 2.929 1.00 0.00 O ATOM 0 H GLY A 12 2.516 -10.265 2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.689 -9.871 1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.226 -10.571 2.683 1.00 0.00 H new ATOM 164 N MET A 13 0.688 -7.367 2.846 1.00 0.00 N ATOM 165 CA MET A 13 0.144 -6.006 2.843 1.00 0.00 C ATOM 166 C MET A 13 -0.045 -5.496 1.410 1.00 0.00 C ATOM 167 O MET A 13 0.450 -6.099 0.451 1.00 0.00 O ATOM 168 CB MET A 13 1.057 -5.071 3.640 1.00 0.00 C ATOM 169 CG MET A 13 1.200 -5.556 5.083 1.00 0.00 C ATOM 170 SD MET A 13 1.756 -4.285 6.248 1.00 0.00 S ATOM 171 CE MET A 13 3.401 -3.929 5.577 1.00 0.00 C ATOM 0 H MET A 13 1.702 -7.423 2.939 1.00 0.00 H new ATOM 0 HA MET A 13 -0.835 -6.023 3.321 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.038 -5.024 3.168 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.649 -4.060 3.630 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.239 -5.945 5.420 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.906 -6.386 5.106 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.897 -3.187 6.203 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.993 -4.844 5.560 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.304 -3.541 4.563 1.00 0.00 H new ATOM 181 N CYS A 14 -0.734 -4.367 1.256 1.00 0.00 N ATOM 182 CA CYS A 14 -0.983 -3.727 -0.029 1.00 0.00 C ATOM 183 C CYS A 14 -0.447 -2.287 0.001 1.00 0.00 C ATOM 184 O CYS A 14 -0.193 -1.751 1.081 1.00 0.00 O ATOM 185 CB CYS A 14 -2.490 -3.754 -0.303 1.00 0.00 C ATOM 186 SG CYS A 14 -3.335 -5.324 0.066 1.00 0.00 S ATOM 0 H CYS A 14 -1.143 -3.862 2.042 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.469 -4.259 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.961 -2.964 0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.653 -3.513 -1.353 1.00 0.00 H new ATOM 191 N CYS A 15 -0.280 -1.665 -1.170 1.00 0.00 N ATOM 192 CA CYS A 15 0.307 -0.331 -1.293 1.00 0.00 C ATOM 193 C CYS A 15 -0.744 0.716 -1.685 1.00 0.00 C ATOM 194 O CYS A 15 -1.554 0.497 -2.589 1.00 0.00 O ATOM 195 CB CYS A 15 1.438 -0.380 -2.323 1.00 0.00 C ATOM 196 SG CYS A 15 2.356 1.173 -2.473 1.00 0.00 S ATOM 0 H CYS A 15 -0.550 -2.077 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 15 0.706 -0.031 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.131 -1.176 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.020 -0.640 -3.296 1.00 0.00 H new ATOM 201 N SER A 16 -0.712 1.867 -1.015 1.00 0.00 N ATOM 202 CA SER A 16 -1.611 3.002 -1.192 1.00 0.00 C ATOM 203 C SER A 16 -1.425 3.668 -2.551 1.00 0.00 C ATOM 204 O SER A 16 -0.646 3.245 -3.399 1.00 0.00 O ATOM 205 CB SER A 16 -1.341 4.019 -0.072 1.00 0.00 C ATOM 206 OG SER A 16 -2.124 5.196 -0.168 1.00 0.00 O ATOM 0 H SER A 16 -0.015 2.041 -0.291 1.00 0.00 H new ATOM 0 HA SER A 16 -2.639 2.642 -1.146 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.531 3.545 0.891 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.286 4.293 -0.089 1.00 0.00 H new ATOM 0 HG SER A 16 -1.588 5.914 -0.565 1.00 0.00 H new ATOM 212 N GLN A 17 -2.156 4.757 -2.730 1.00 0.00 N ATOM 213 CA GLN A 17 -1.959 5.715 -3.792 1.00 0.00 C ATOM 214 C GLN A 17 -0.966 6.795 -3.350 1.00 0.00 C ATOM 215 O GLN A 17 -0.363 7.458 -4.185 1.00 0.00 O ATOM 216 CB GLN A 17 -3.315 6.341 -4.141 1.00 0.00 C ATOM 217 CG GLN A 17 -4.400 5.317 -4.510 1.00 0.00 C ATOM 218 CD GLN A 17 -5.095 4.744 -3.277 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.984 5.362 -2.702 1.00 0.00 O ATOM 220 NE2 GLN A 17 -4.726 3.555 -2.837 1.00 0.00 N ATOM 0 H GLN A 17 -2.931 5.002 -2.113 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.548 5.219 -4.671 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.660 6.931 -3.292 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.182 7.030 -4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.140 5.791 -5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.951 4.505 -5.082 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.986 3.041 -3.316 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.181 3.150 -2.018 1.00 0.00 H new ATOM 276 N CYS A 21 2.263 1.455 2.784 1.00 0.00 N ATOM 277 CA CYS A 21 1.662 0.124 2.854 1.00 0.00 C ATOM 278 C CYS A 21 0.655 -0.050 3.991 1.00 0.00 C ATOM 279 O CYS A 21 0.773 0.575 5.042 1.00 0.00 O ATOM 280 CB CYS A 21 2.758 -0.921 3.060 1.00 0.00 C ATOM 281 SG CYS A 21 3.902 -1.096 1.684 1.00 0.00 S ATOM 0 HA CYS A 21 1.129 -0.004 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.325 -0.661 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.289 -1.887 3.249 1.00 0.00 H new ATOM 286 N GLY A 22 -0.270 -0.998 3.822 1.00 0.00 N ATOM 287 CA GLY A 22 -1.111 -1.481 4.911 1.00 0.00 C ATOM 288 C GLY A 22 -2.078 -2.557 4.424 1.00 0.00 C ATOM 289 O GLY A 22 -2.059 -2.928 3.251 1.00 0.00 O ATOM 0 H GLY A 22 -0.454 -1.450 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.485 -1.884 5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.672 -0.649 5.337 1.00 0.00 H new ATOM 293 N LYS A 23 -2.943 -3.054 5.315 1.00 0.00 N ATOM 294 CA LYS A 23 -4.043 -3.963 4.954 1.00 0.00 C ATOM 295 C LYS A 23 -5.409 -3.275 4.903 1.00 0.00 C ATOM 296 O LYS A 23 -6.421 -3.913 4.644 1.00 0.00 O ATOM 297 CB LYS A 23 -4.080 -5.159 5.916 1.00 0.00 C ATOM 298 CG LYS A 23 -2.837 -6.045 5.783 1.00 0.00 C ATOM 299 CD LYS A 23 -2.904 -7.191 6.798 1.00 0.00 C ATOM 300 CE LYS A 23 -1.666 -8.088 6.713 1.00 0.00 C ATOM 301 NZ LYS A 23 -1.697 -8.981 5.532 1.00 0.00 N ATOM 0 H LYS A 23 -2.902 -2.838 6.311 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.838 -4.311 3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.158 -4.797 6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.972 -5.754 5.719 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.772 -6.446 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.937 -5.452 5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.990 -6.782 7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.799 -7.786 6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.772 -7.466 6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.594 -8.690 7.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.823 -9.544 5.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.517 -9.618 5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.773 -8.409 4.666 1.00 0.00 H new ATOM 315 N GLY A 24 -5.439 -1.967 5.144 1.00 0.00 N ATOM 316 CA GLY A 24 -6.678 -1.196 5.183 1.00 0.00 C ATOM 317 C GLY A 24 -7.186 -0.843 3.783 1.00 0.00 C ATOM 318 O GLY A 24 -6.435 -0.903 2.803 1.00 0.00 O ATOM 0 H GLY A 24 -4.602 -1.410 5.318 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.442 -1.766 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.515 -0.279 5.750 1.00 0.00 H new ATOM 322 N PRO A 25 -8.450 -0.408 3.679 1.00 0.00 N ATOM 323 CA PRO A 25 -9.127 -0.194 2.408 1.00 0.00 C ATOM 324 C PRO A 25 -8.330 0.722 1.483 1.00 0.00 C ATOM 325 O PRO A 25 -8.032 0.335 0.357 1.00 0.00 O ATOM 326 CB PRO A 25 -10.517 0.353 2.757 1.00 0.00 C ATOM 327 CG PRO A 25 -10.385 0.840 4.202 1.00 0.00 C ATOM 328 CD PRO A 25 -9.335 -0.101 4.787 1.00 0.00 C ATOM 0 HA PRO A 25 -9.220 -1.121 1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.803 1.165 2.089 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.282 -0.419 2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.065 1.881 4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.331 0.772 4.739 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.793 0.372 5.606 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.794 -1.005 5.188 1.00 0.00 H new ATOM 336 N LYS A 26 -7.899 1.897 1.958 1.00 0.00 N ATOM 337 CA LYS A 26 -7.093 2.818 1.157 1.00 0.00 C ATOM 338 C LYS A 26 -5.734 2.255 0.744 1.00 0.00 C ATOM 339 O LYS A 26 -5.192 2.704 -0.264 1.00 0.00 O ATOM 340 CB LYS A 26 -6.903 4.134 1.919 1.00 0.00 C ATOM 341 CG LYS A 26 -8.192 4.966 2.017 1.00 0.00 C ATOM 342 CD LYS A 26 -8.840 5.262 0.654 1.00 0.00 C ATOM 343 CE LYS A 26 -7.800 5.736 -0.367 1.00 0.00 C ATOM 344 NZ LYS A 26 -8.379 5.954 -1.711 1.00 0.00 N ATOM 0 H LYS A 26 -8.099 2.231 2.901 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.645 2.984 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.541 3.916 2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.133 4.725 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.910 4.436 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.969 5.909 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.335 4.365 0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.610 6.025 0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.348 6.664 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.001 4.998 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.660 5.755 -2.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.191 5.319 -1.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.694 6.942 -1.797 1.00 0.00 H new ATOM 358 N TYR A 27 -5.202 1.268 1.465 1.00 0.00 N ATOM 359 CA TYR A 27 -3.934 0.643 1.104 1.00 0.00 C ATOM 360 C TYR A 27 -4.139 -0.465 0.089 1.00 0.00 C ATOM 361 O TYR A 27 -3.300 -0.667 -0.783 1.00 0.00 O ATOM 362 CB TYR A 27 -3.285 0.038 2.340 1.00 0.00 C ATOM 363 CG TYR A 27 -2.925 1.059 3.394 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.774 1.844 3.223 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.735 1.244 4.528 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.350 2.707 4.247 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.338 2.150 5.531 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.130 2.853 5.404 1.00 0.00 C ATOM 369 OH TYR A 27 -1.778 3.767 6.347 1.00 0.00 O ATOM 0 H TYR A 27 -5.633 0.884 2.306 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.297 1.415 0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.963 -0.696 2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.384 -0.498 2.042 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.213 1.784 2.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.659 0.693 4.630 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.426 3.257 4.144 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.963 2.304 6.398 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.424 3.742 7.084 1.00 0.00 H new ATOM 379 N CYS A 28 -5.241 -1.204 0.215 1.00 0.00 N ATOM 380 CA CYS A 28 -5.506 -2.338 -0.646 1.00 0.00 C ATOM 381 C CYS A 28 -6.596 -2.070 -1.702 1.00 0.00 C ATOM 382 O CYS A 28 -6.259 -1.798 -2.859 1.00 0.00 O ATOM 383 CB CYS A 28 -5.757 -3.544 0.254 1.00 0.00 C ATOM 384 SG CYS A 28 -5.264 -5.075 -0.569 1.00 0.00 S ATOM 0 H CYS A 28 -5.964 -1.029 0.913 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.640 -2.547 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.200 -3.431 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.813 -3.592 0.518 1.00 0.00 H new