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 Single : A 11 SER OG : rot 180:sc= 0.257 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 17 GLN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 2.51 (180deg=2.25) USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= 1.04 (180deg=0.838) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 8.867 4.772 2.178 1.00 0.00 N ATOM 27 CA GLU A 3 7.816 4.234 1.295 1.00 0.00 C ATOM 28 C GLU A 3 7.854 2.723 0.955 1.00 0.00 C ATOM 29 O GLU A 3 8.795 1.997 1.259 1.00 0.00 O ATOM 30 CB GLU A 3 7.657 5.149 0.057 1.00 0.00 C ATOM 31 CG GLU A 3 8.735 5.121 -1.031 1.00 0.00 C ATOM 32 CD GLU A 3 10.057 5.772 -0.618 1.00 0.00 C ATOM 33 OE1 GLU A 3 10.007 6.916 -0.106 1.00 0.00 O ATOM 34 OE2 GLU A 3 11.110 5.125 -0.842 1.00 0.00 O ATOM 0 HA GLU A 3 6.908 4.261 1.897 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.706 4.901 -0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.577 6.176 0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.925 4.085 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.354 5.628 -1.918 1.00 0.00 H new ATOM 41 N CYS A 4 6.777 2.227 0.334 1.00 0.00 N ATOM 42 CA CYS A 4 6.561 0.830 -0.062 1.00 0.00 C ATOM 43 C CYS A 4 7.791 0.125 -0.663 1.00 0.00 C ATOM 44 O CYS A 4 8.777 0.741 -1.068 1.00 0.00 O ATOM 45 CB CYS A 4 5.433 0.808 -1.108 1.00 0.00 C ATOM 46 SG CYS A 4 3.807 1.351 -0.539 1.00 0.00 S ATOM 0 H CYS A 4 5.989 2.823 0.080 1.00 0.00 H new ATOM 0 HA CYS A 4 6.319 0.284 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.731 1.438 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.340 -0.208 -1.491 1.00 0.00 H new ATOM 51 N VAL A 5 7.690 -1.177 -0.930 1.00 0.00 N ATOM 52 CA VAL A 5 8.637 -1.887 -1.795 1.00 0.00 C ATOM 53 C VAL A 5 8.292 -1.547 -3.249 1.00 0.00 C ATOM 54 O VAL A 5 7.820 -2.389 -4.017 1.00 0.00 O ATOM 55 CB VAL A 5 8.629 -3.396 -1.497 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.704 -4.137 -2.297 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.928 -3.644 -0.014 1.00 0.00 C ATOM 0 H VAL A 5 6.951 -1.770 -0.554 1.00 0.00 H new ATOM 0 HA VAL A 5 9.661 -1.566 -1.602 1.00 0.00 H new ATOM 0 HB VAL A 5 7.640 -3.763 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.667 -5.200 -2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.525 -3.997 -3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.687 -3.742 -2.039 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.920 -4.716 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.909 -3.237 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.169 -3.156 0.597 1.00 0.00 H new ATOM 67 N ARG A 6 8.423 -0.251 -3.574 1.00 0.00 N ATOM 68 CA ARG A 6 8.190 0.423 -4.850 1.00 0.00 C ATOM 69 C ARG A 6 6.893 -0.056 -5.497 1.00 0.00 C ATOM 70 O ARG A 6 6.823 -0.362 -6.690 1.00 0.00 O ATOM 71 CB ARG A 6 9.456 0.341 -5.714 1.00 0.00 C ATOM 72 CG ARG A 6 10.591 1.250 -5.189 1.00 0.00 C ATOM 73 CD ARG A 6 11.386 0.743 -3.968 1.00 0.00 C ATOM 74 NE ARG A 6 10.881 1.225 -2.665 1.00 0.00 N ATOM 75 CZ ARG A 6 11.171 2.345 -2.015 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.853 3.326 -2.544 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.747 2.519 -0.792 1.00 0.00 N ATOM 0 H ARG A 6 8.728 0.418 -2.868 1.00 0.00 H new ATOM 0 HA ARG A 6 8.017 1.489 -4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.806 -0.691 -5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.212 0.624 -6.738 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.294 1.419 -6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.159 2.218 -4.934 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.372 -0.347 -3.968 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.427 1.048 -4.076 1.00 0.00 H new ATOM 0 HE ARG A 6 10.215 0.609 -2.199 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.191 3.253 -3.503 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.047 4.165 -1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.193 1.794 -0.336 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.970 3.380 -0.293 1.00 0.00 H new ATOM 91 N GLY A 7 5.885 -0.184 -4.633 1.00 0.00 N ATOM 92 CA GLY A 7 4.515 -0.594 -4.940 1.00 0.00 C ATOM 93 C GLY A 7 4.089 -1.950 -4.356 1.00 0.00 C ATOM 94 O GLY A 7 2.921 -2.306 -4.472 1.00 0.00 O ATOM 0 H GLY A 7 6.012 0.008 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.833 0.172 -4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.398 -0.631 -6.023 1.00 0.00 H new ATOM 98 N ARG A 8 4.990 -2.706 -3.714 1.00 0.00 N ATOM 99 CA ARG A 8 4.648 -3.895 -2.922 1.00 0.00 C ATOM 100 C ARG A 8 4.856 -3.572 -1.442 1.00 0.00 C ATOM 101 O ARG A 8 5.342 -2.496 -1.116 1.00 0.00 O ATOM 102 CB ARG A 8 5.539 -5.073 -3.356 1.00 0.00 C ATOM 103 CG ARG A 8 5.007 -5.873 -4.555 1.00 0.00 C ATOM 104 CD ARG A 8 5.698 -5.532 -5.881 1.00 0.00 C ATOM 105 NE ARG A 8 5.139 -4.326 -6.511 1.00 0.00 N ATOM 106 CZ ARG A 8 5.817 -3.251 -6.880 1.00 0.00 C ATOM 107 NH1 ARG A 8 7.032 -2.998 -6.468 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.268 -2.341 -7.646 1.00 0.00 N ATOM 0 H ARG A 8 5.990 -2.506 -3.730 1.00 0.00 H new ATOM 0 HA ARG A 8 3.607 -4.176 -3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.529 -4.690 -3.603 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.661 -5.750 -2.510 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.131 -6.937 -4.354 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.937 -5.691 -4.656 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.764 -5.386 -5.705 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.600 -6.375 -6.566 1.00 0.00 H new ATOM 0 HE ARG A 8 4.133 -4.317 -6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.500 -3.644 -5.832 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.512 -2.155 -6.782 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.306 -2.456 -7.966 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.802 -1.517 -7.923 1.00 0.00 H new ATOM 122 N CYS A 9 4.557 -4.504 -0.545 1.00 0.00 N ATOM 123 CA CYS A 9 5.071 -4.497 0.814 1.00 0.00 C ATOM 124 C CYS A 9 5.156 -5.946 1.307 1.00 0.00 C ATOM 125 O CYS A 9 4.616 -6.830 0.643 1.00 0.00 O ATOM 126 CB CYS A 9 4.165 -3.629 1.688 1.00 0.00 C ATOM 127 SG CYS A 9 4.865 -1.987 2.019 1.00 0.00 S ATOM 0 H CYS A 9 3.944 -5.294 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 9 6.072 -4.067 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.198 -3.514 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.985 -4.139 2.634 1.00 0.00 H new ATOM 132 N PRO A 10 5.835 -6.209 2.434 1.00 0.00 N ATOM 133 CA PRO A 10 5.913 -7.543 3.009 1.00 0.00 C ATOM 134 C PRO A 10 4.600 -7.927 3.696 1.00 0.00 C ATOM 135 O PRO A 10 3.750 -7.078 3.961 1.00 0.00 O ATOM 136 CB PRO A 10 7.071 -7.475 4.007 1.00 0.00 C ATOM 137 CG PRO A 10 7.039 -6.017 4.469 1.00 0.00 C ATOM 138 CD PRO A 10 6.617 -5.261 3.210 1.00 0.00 C ATOM 0 HA PRO A 10 6.079 -8.307 2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.929 -8.165 4.838 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.022 -7.730 3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.331 -5.868 5.284 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.014 -5.687 4.829 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.028 -4.378 3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.486 -4.916 2.649 1.00 0.00 H new ATOM 146 N SER A 11 4.460 -9.215 4.032 1.00 0.00 N ATOM 147 CA SER A 11 3.226 -9.782 4.578 1.00 0.00 C ATOM 148 C SER A 11 2.006 -9.500 3.698 1.00 0.00 C ATOM 149 O SER A 11 2.109 -9.052 2.560 1.00 0.00 O ATOM 150 CB SER A 11 3.052 -9.284 6.009 1.00 0.00 C ATOM 151 OG SER A 11 2.003 -9.995 6.642 1.00 0.00 O ATOM 0 H SER A 11 5.210 -9.899 3.930 1.00 0.00 H new ATOM 0 HA SER A 11 3.308 -10.869 4.590 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.980 -9.416 6.565 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.831 -8.217 6.008 1.00 0.00 H new ATOM 0 HG SER A 11 1.897 -9.672 7.561 1.00 0.00 H new ATOM 157 N GLY A 12 0.818 -9.768 4.228 1.00 0.00 N ATOM 158 CA GLY A 12 -0.463 -9.544 3.550 1.00 0.00 C ATOM 159 C GLY A 12 -0.809 -8.069 3.284 1.00 0.00 C ATOM 160 O GLY A 12 -1.991 -7.728 3.209 1.00 0.00 O ATOM 0 H GLY A 12 0.711 -10.157 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.451 -10.076 2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.257 -9.985 4.152 1.00 0.00 H new ATOM 164 N MET A 13 0.176 -7.174 3.189 1.00 0.00 N ATOM 165 CA MET A 13 -0.061 -5.742 3.054 1.00 0.00 C ATOM 166 C MET A 13 -0.202 -5.346 1.585 1.00 0.00 C ATOM 167 O MET A 13 0.208 -6.067 0.681 1.00 0.00 O ATOM 168 CB MET A 13 1.098 -4.965 3.686 1.00 0.00 C ATOM 169 CG MET A 13 1.382 -5.383 5.132 1.00 0.00 C ATOM 170 SD MET A 13 0.012 -5.133 6.288 1.00 0.00 S ATOM 171 CE MET A 13 0.804 -5.733 7.802 1.00 0.00 C ATOM 0 H MET A 13 1.164 -7.427 3.204 1.00 0.00 H new ATOM 0 HA MET A 13 -0.991 -5.499 3.567 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.997 -5.114 3.088 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.871 -3.899 3.660 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.657 -6.438 5.141 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.247 -4.825 5.492 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.104 -5.656 8.634 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.098 -6.774 7.671 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.687 -5.131 8.014 1.00 0.00 H new ATOM 181 N CYS A 14 -0.752 -4.159 1.350 1.00 0.00 N ATOM 182 CA CYS A 14 -0.963 -3.605 0.019 1.00 0.00 C ATOM 183 C CYS A 14 -0.521 -2.134 0.050 1.00 0.00 C ATOM 184 O CYS A 14 -0.541 -1.524 1.119 1.00 0.00 O ATOM 185 CB CYS A 14 -2.448 -3.772 -0.345 1.00 0.00 C ATOM 186 SG CYS A 14 -3.208 -5.334 0.217 1.00 0.00 S ATOM 0 H CYS A 14 -1.070 -3.542 2.097 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.379 -4.119 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.007 -2.939 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.551 -3.704 -1.428 1.00 0.00 H new ATOM 191 N CYS A 15 -0.108 -1.567 -1.088 1.00 0.00 N ATOM 192 CA CYS A 15 0.448 -0.211 -1.166 1.00 0.00 C ATOM 193 C CYS A 15 -0.589 0.789 -1.707 1.00 0.00 C ATOM 194 O CYS A 15 -1.563 0.385 -2.337 1.00 0.00 O ATOM 195 CB CYS A 15 1.695 -0.267 -2.066 1.00 0.00 C ATOM 196 SG CYS A 15 2.642 1.276 -2.208 1.00 0.00 S ATOM 0 H CYS A 15 -0.150 -2.041 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 15 0.721 0.139 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.359 -1.044 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.385 -0.573 -3.065 1.00 0.00 H new ATOM 201 N SER A 16 -0.378 2.095 -1.500 1.00 0.00 N ATOM 202 CA SER A 16 -1.211 3.158 -2.072 1.00 0.00 C ATOM 203 C SER A 16 -0.431 4.069 -3.022 1.00 0.00 C ATOM 204 O SER A 16 0.801 4.097 -3.025 1.00 0.00 O ATOM 205 CB SER A 16 -1.814 4.008 -0.947 1.00 0.00 C ATOM 206 OG SER A 16 -0.896 4.992 -0.502 1.00 0.00 O ATOM 0 H SER A 16 0.386 2.447 -0.923 1.00 0.00 H new ATOM 0 HA SER A 16 -1.997 2.670 -2.649 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.726 4.490 -1.300 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.096 3.365 -0.113 1.00 0.00 H new ATOM 0 HG SER A 16 -1.305 5.521 0.214 1.00 0.00 H new ATOM 212 N GLN A 17 -1.159 4.919 -3.756 1.00 0.00 N ATOM 213 CA GLN A 17 -0.581 5.977 -4.585 1.00 0.00 C ATOM 214 C GLN A 17 0.320 6.940 -3.803 1.00 0.00 C ATOM 215 O GLN A 17 1.069 7.697 -4.408 1.00 0.00 O ATOM 216 CB GLN A 17 -1.712 6.792 -5.223 1.00 0.00 C ATOM 217 CG GLN A 17 -2.445 6.036 -6.334 1.00 0.00 C ATOM 218 CD GLN A 17 -3.572 6.897 -6.895 1.00 0.00 C ATOM 219 OE1 GLN A 17 -4.465 7.311 -6.165 1.00 0.00 O ATOM 220 NE2 GLN A 17 -3.579 7.185 -8.181 1.00 0.00 N ATOM 0 H GLN A 17 -2.178 4.889 -3.790 1.00 0.00 H new ATOM 0 HA GLN A 17 0.037 5.482 -5.334 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.428 7.075 -4.451 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.301 7.716 -5.631 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.747 5.774 -7.129 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.849 5.102 -5.944 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.834 6.839 -8.785 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.330 7.754 -8.572 1.00 0.00 H new ATOM 276 N CYS A 21 1.825 1.708 2.780 1.00 0.00 N ATOM 277 CA CYS A 21 1.179 0.404 2.675 1.00 0.00 C ATOM 278 C CYS A 21 0.576 -0.064 3.996 1.00 0.00 C ATOM 279 O CYS A 21 0.880 0.473 5.058 1.00 0.00 O ATOM 280 CB CYS A 21 2.188 -0.622 2.141 1.00 0.00 C ATOM 281 SG CYS A 21 3.536 -1.070 3.259 1.00 0.00 S ATOM 0 HA CYS A 21 0.346 0.500 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.646 -1.530 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.622 -0.230 1.221 1.00 0.00 H new ATOM 286 N GLY A 22 -0.266 -1.092 3.914 1.00 0.00 N ATOM 287 CA GLY A 22 -0.899 -1.706 5.072 1.00 0.00 C ATOM 288 C GLY A 22 -1.944 -2.727 4.635 1.00 0.00 C ATOM 289 O GLY A 22 -2.135 -2.954 3.441 1.00 0.00 O ATOM 0 H GLY A 22 -0.529 -1.525 3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.144 -2.192 5.690 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.368 -0.938 5.687 1.00 0.00 H new ATOM 293 N LYS A 23 -2.623 -3.369 5.591 1.00 0.00 N ATOM 294 CA LYS A 23 -3.591 -4.428 5.278 1.00 0.00 C ATOM 295 C LYS A 23 -4.886 -3.908 4.672 1.00 0.00 C ATOM 296 O LYS A 23 -5.522 -4.590 3.871 1.00 0.00 O ATOM 297 CB LYS A 23 -3.869 -5.247 6.551 1.00 0.00 C ATOM 298 CG LYS A 23 -4.814 -6.447 6.357 1.00 0.00 C ATOM 299 CD LYS A 23 -4.166 -7.616 5.601 1.00 0.00 C ATOM 300 CE LYS A 23 -4.922 -8.020 4.326 1.00 0.00 C ATOM 301 NZ LYS A 23 -4.634 -7.120 3.185 1.00 0.00 N ATOM 0 H LYS A 23 -2.521 -3.175 6.587 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.146 -5.062 4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.920 -5.611 6.946 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.296 -4.586 7.305 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.150 -6.797 7.333 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.700 -6.119 5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.144 -7.344 5.336 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.105 -8.478 6.265 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.652 -9.041 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.993 -8.016 4.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.029 -7.527 2.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.066 -6.190 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.605 -7.010 3.081 1.00 0.00 H new ATOM 315 N GLY A 24 -5.273 -2.725 5.116 1.00 0.00 N ATOM 316 CA GLY A 24 -6.662 -2.273 5.109 1.00 0.00 C ATOM 317 C GLY A 24 -7.157 -1.704 3.773 1.00 0.00 C ATOM 318 O GLY A 24 -6.361 -1.332 2.904 1.00 0.00 O ATOM 0 H GLY A 24 -4.624 -2.037 5.499 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.301 -3.111 5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.783 -1.510 5.878 1.00 0.00 H new ATOM 322 N PRO A 25 -8.488 -1.565 3.629 1.00 0.00 N ATOM 323 CA PRO A 25 -9.141 -1.091 2.415 1.00 0.00 C ATOM 324 C PRO A 25 -8.554 0.200 1.853 1.00 0.00 C ATOM 325 O PRO A 25 -8.384 0.313 0.643 1.00 0.00 O ATOM 326 CB PRO A 25 -10.615 -0.912 2.785 1.00 0.00 C ATOM 327 CG PRO A 25 -10.820 -1.973 3.862 1.00 0.00 C ATOM 328 CD PRO A 25 -9.490 -1.955 4.611 1.00 0.00 C ATOM 0 HA PRO A 25 -8.993 -1.815 1.614 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.820 0.091 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.270 -1.072 1.929 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.656 -1.729 4.517 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.028 -2.952 3.431 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.518 -1.250 5.442 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.265 -2.935 5.032 1.00 0.00 H new ATOM 336 N LYS A 26 -8.167 1.158 2.707 1.00 0.00 N ATOM 337 CA LYS A 26 -7.575 2.412 2.241 1.00 0.00 C ATOM 338 C LYS A 26 -6.273 2.243 1.480 1.00 0.00 C ATOM 339 O LYS A 26 -5.922 3.162 0.741 1.00 0.00 O ATOM 340 CB LYS A 26 -7.340 3.363 3.417 1.00 0.00 C ATOM 341 CG LYS A 26 -8.590 4.187 3.731 1.00 0.00 C ATOM 342 CD LYS A 26 -8.995 5.146 2.594 1.00 0.00 C ATOM 343 CE LYS A 26 -7.889 6.133 2.181 1.00 0.00 C ATOM 344 NZ LYS A 26 -7.032 5.672 1.054 1.00 0.00 N ATOM 0 H LYS A 26 -8.254 1.085 3.721 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.300 2.827 1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.050 2.790 4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.511 4.032 3.185 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.419 3.510 3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.416 4.765 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.286 4.558 1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.874 5.711 2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.351 7.080 1.904 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.254 6.329 3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.152 6.226 1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.805 4.665 1.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.540 5.803 0.156 1.00 0.00 H new ATOM 358 N TYR A 27 -5.600 1.108 1.638 1.00 0.00 N ATOM 359 CA TYR A 27 -4.514 0.713 0.760 1.00 0.00 C ATOM 360 C TYR A 27 -5.077 -0.257 -0.272 1.00 0.00 C ATOM 361 O TYR A 27 -5.117 0.025 -1.466 1.00 0.00 O ATOM 362 CB TYR A 27 -3.390 0.055 1.572 1.00 0.00 C ATOM 363 CG TYR A 27 -2.990 0.786 2.838 1.00 0.00 C ATOM 364 CD1 TYR A 27 -2.037 1.817 2.788 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.564 0.425 4.070 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.585 2.418 3.978 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.181 1.096 5.246 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.182 2.079 5.200 1.00 0.00 C ATOM 369 OH TYR A 27 -1.872 2.770 6.327 1.00 0.00 O ATOM 0 H TYR A 27 -5.796 0.437 2.381 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.091 1.583 0.258 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.701 -0.955 1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.511 -0.040 0.934 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.651 2.149 1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.298 -0.366 4.113 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.781 3.138 3.949 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.657 0.854 6.185 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.376 2.405 7.084 1.00 0.00 H new ATOM 379 N CYS A 28 -5.577 -1.396 0.204 1.00 0.00 N ATOM 380 CA CYS A 28 -5.738 -2.586 -0.607 1.00 0.00 C ATOM 381 C CYS A 28 -6.977 -2.546 -1.512 1.00 0.00 C ATOM 382 O CYS A 28 -7.053 -3.278 -2.493 1.00 0.00 O ATOM 383 CB CYS A 28 -5.754 -3.770 0.356 1.00 0.00 C ATOM 384 SG CYS A 28 -5.143 -5.281 -0.418 1.00 0.00 S ATOM 0 H CYS A 28 -5.882 -1.513 1.170 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.910 -2.670 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.142 -3.536 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.771 -3.932 0.714 1.00 0.00 H new