USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 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 Single : A 11 SER OG : rot -51:sc= 0.894 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -100:sc= 1.22 USER MOD Single : A 17 GLN : amide:sc= 0.724 K(o=0.72,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -178:sc= 2.11 (180deg=1.98) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 7.056 2.153 2.939 1.00 0.00 N ATOM 27 CA GLU A 3 6.690 2.810 1.683 1.00 0.00 C ATOM 28 C GLU A 3 5.576 2.021 0.948 1.00 0.00 C ATOM 29 O GLU A 3 5.073 0.996 1.436 1.00 0.00 O ATOM 30 CB GLU A 3 7.962 2.942 0.809 1.00 0.00 C ATOM 31 CG GLU A 3 7.974 4.233 -0.025 1.00 0.00 C ATOM 32 CD GLU A 3 9.163 4.319 -0.994 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.525 3.321 -1.663 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.744 5.415 -1.142 1.00 0.00 O ATOM 0 HA GLU A 3 6.289 3.802 1.888 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.843 2.920 1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.031 2.082 0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.046 4.299 -0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.999 5.091 0.647 1.00 0.00 H new ATOM 41 N CYS A 4 5.198 2.506 -0.240 1.00 0.00 N ATOM 42 CA CYS A 4 5.028 1.708 -1.451 1.00 0.00 C ATOM 43 C CYS A 4 6.347 1.740 -2.229 1.00 0.00 C ATOM 44 O CYS A 4 6.751 2.811 -2.674 1.00 0.00 O ATOM 45 CB CYS A 4 3.897 2.264 -2.325 1.00 0.00 C ATOM 46 SG CYS A 4 2.333 2.583 -1.487 1.00 0.00 S ATOM 0 H CYS A 4 4.997 3.495 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 4 4.764 0.686 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.239 3.194 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.714 1.561 -3.138 1.00 0.00 H new ATOM 51 N VAL A 5 7.020 0.593 -2.371 1.00 0.00 N ATOM 52 CA VAL A 5 8.409 0.439 -2.830 1.00 0.00 C ATOM 53 C VAL A 5 8.591 1.036 -4.229 1.00 0.00 C ATOM 54 O VAL A 5 8.249 0.398 -5.227 1.00 0.00 O ATOM 55 CB VAL A 5 8.841 -1.045 -2.783 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.318 -1.204 -3.170 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.654 -1.642 -1.379 1.00 0.00 C ATOM 0 H VAL A 5 6.587 -0.305 -2.157 1.00 0.00 H new ATOM 0 HA VAL A 5 9.058 0.992 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 5 8.207 -1.573 -3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.594 -2.258 -3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.471 -0.829 -4.182 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.939 -0.639 -2.475 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.967 -2.686 -1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.258 -1.084 -0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.604 -1.580 -1.094 1.00 0.00 H new ATOM 67 N ARG A 6 9.053 2.293 -4.316 1.00 0.00 N ATOM 68 CA ARG A 6 9.012 3.110 -5.554 1.00 0.00 C ATOM 69 C ARG A 6 7.622 3.080 -6.229 1.00 0.00 C ATOM 70 O ARG A 6 7.511 3.110 -7.457 1.00 0.00 O ATOM 71 CB ARG A 6 10.141 2.690 -6.531 1.00 0.00 C ATOM 72 CG ARG A 6 11.582 2.654 -5.983 1.00 0.00 C ATOM 73 CD ARG A 6 12.349 3.995 -5.988 1.00 0.00 C ATOM 74 NE ARG A 6 11.684 5.097 -5.263 1.00 0.00 N ATOM 75 CZ ARG A 6 11.299 5.123 -3.994 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.556 4.145 -3.166 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.592 6.121 -3.537 1.00 0.00 N ATOM 0 H ARG A 6 9.471 2.782 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 6 9.189 4.147 -5.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.902 1.698 -6.914 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.121 3.373 -7.381 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.550 2.282 -4.959 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.152 1.931 -6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.334 3.834 -5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.506 4.303 -7.022 1.00 0.00 H new ATOM 0 HE ARG A 6 11.498 5.941 -5.805 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.069 3.325 -3.489 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.243 4.202 -2.197 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.332 6.888 -4.157 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.300 6.134 -2.560 1.00 0.00 H new ATOM 91 N GLY A 7 6.550 2.940 -5.445 1.00 0.00 N ATOM 92 CA GLY A 7 5.157 2.793 -5.878 1.00 0.00 C ATOM 93 C GLY A 7 4.653 1.349 -6.052 1.00 0.00 C ATOM 94 O GLY A 7 3.461 1.176 -6.292 1.00 0.00 O ATOM 0 H GLY A 7 6.636 2.925 -4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.517 3.295 -5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.035 3.316 -6.827 1.00 0.00 H new ATOM 98 N ARG A 8 5.505 0.317 -5.938 1.00 0.00 N ATOM 99 CA ARG A 8 5.105 -1.097 -5.986 1.00 0.00 C ATOM 100 C ARG A 8 4.756 -1.621 -4.584 1.00 0.00 C ATOM 101 O ARG A 8 5.081 -0.986 -3.580 1.00 0.00 O ATOM 102 CB ARG A 8 6.236 -1.943 -6.606 1.00 0.00 C ATOM 103 CG ARG A 8 6.400 -1.818 -8.132 1.00 0.00 C ATOM 104 CD ARG A 8 7.439 -0.790 -8.617 1.00 0.00 C ATOM 105 NE ARG A 8 6.939 0.597 -8.682 1.00 0.00 N ATOM 106 CZ ARG A 8 6.082 1.128 -9.545 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.457 0.418 -10.455 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.856 2.415 -9.494 1.00 0.00 N ATOM 0 H ARG A 8 6.508 0.445 -5.808 1.00 0.00 H new ATOM 0 HA ARG A 8 4.214 -1.180 -6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.177 -1.662 -6.133 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.057 -2.990 -6.362 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.672 -2.796 -8.530 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.433 -1.558 -8.561 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.302 -0.822 -7.952 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.789 -1.084 -9.607 1.00 0.00 H new ATOM 0 HE ARG A 8 7.300 1.231 -7.969 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.622 -0.587 -10.520 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.807 0.871 -11.097 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.335 2.990 -8.800 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.201 2.844 -10.148 1.00 0.00 H new ATOM 122 N CYS A 9 4.142 -2.808 -4.510 1.00 0.00 N ATOM 123 CA CYS A 9 3.823 -3.482 -3.251 1.00 0.00 C ATOM 124 C CYS A 9 4.065 -5.003 -3.317 1.00 0.00 C ATOM 125 O CYS A 9 3.774 -5.613 -4.346 1.00 0.00 O ATOM 126 CB CYS A 9 2.368 -3.179 -2.869 1.00 0.00 C ATOM 127 SG CYS A 9 2.093 -1.504 -2.240 1.00 0.00 S ATOM 0 H CYS A 9 3.850 -3.332 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 9 4.495 -3.097 -2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.736 -3.334 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.047 -3.895 -2.113 1.00 0.00 H new ATOM 132 N PRO A 10 4.576 -5.625 -2.233 1.00 0.00 N ATOM 133 CA PRO A 10 4.797 -7.068 -2.147 1.00 0.00 C ATOM 134 C PRO A 10 3.521 -7.828 -1.742 1.00 0.00 C ATOM 135 O PRO A 10 2.525 -7.228 -1.340 1.00 0.00 O ATOM 136 CB PRO A 10 5.875 -7.212 -1.067 1.00 0.00 C ATOM 137 CG PRO A 10 5.504 -6.106 -0.078 1.00 0.00 C ATOM 138 CD PRO A 10 5.027 -4.984 -0.999 1.00 0.00 C ATOM 0 HA PRO A 10 5.090 -7.490 -3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.853 -8.197 -0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.877 -7.074 -1.473 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.723 -6.424 0.612 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.358 -5.799 0.527 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.217 -4.420 -0.536 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.833 -4.278 -1.200 1.00 0.00 H new ATOM 146 N SER A 11 3.584 -9.168 -1.779 1.00 0.00 N ATOM 147 CA SER A 11 2.637 -10.118 -1.163 1.00 0.00 C ATOM 148 C SER A 11 1.142 -9.794 -1.331 1.00 0.00 C ATOM 149 O SER A 11 0.327 -9.982 -0.415 1.00 0.00 O ATOM 150 CB SER A 11 3.040 -10.330 0.305 1.00 0.00 C ATOM 151 OG SER A 11 2.214 -11.308 0.896 1.00 0.00 O ATOM 0 H SER A 11 4.340 -9.648 -2.267 1.00 0.00 H new ATOM 0 HA SER A 11 2.725 -11.050 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.083 -10.640 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.956 -9.392 0.853 1.00 0.00 H new ATOM 0 HG SER A 11 1.274 -11.084 0.733 1.00 0.00 H new ATOM 157 N GLY A 12 0.779 -9.317 -2.522 1.00 0.00 N ATOM 158 CA GLY A 12 -0.572 -8.870 -2.870 1.00 0.00 C ATOM 159 C GLY A 12 -1.119 -7.767 -1.953 1.00 0.00 C ATOM 160 O GLY A 12 -2.313 -7.770 -1.645 1.00 0.00 O ATOM 0 H GLY A 12 1.437 -9.228 -3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.570 -8.507 -3.898 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.247 -9.725 -2.836 1.00 0.00 H new ATOM 164 N MET A 13 -0.264 -6.892 -1.418 1.00 0.00 N ATOM 165 CA MET A 13 -0.689 -5.633 -0.803 1.00 0.00 C ATOM 166 C MET A 13 -1.042 -4.599 -1.887 1.00 0.00 C ATOM 167 O MET A 13 -0.633 -4.710 -3.042 1.00 0.00 O ATOM 168 CB MET A 13 0.421 -5.077 0.102 1.00 0.00 C ATOM 169 CG MET A 13 0.775 -5.975 1.287 1.00 0.00 C ATOM 170 SD MET A 13 2.061 -5.259 2.343 1.00 0.00 S ATOM 171 CE MET A 13 2.296 -6.633 3.500 1.00 0.00 C ATOM 0 H MET A 13 0.745 -7.038 -1.399 1.00 0.00 H new ATOM 0 HA MET A 13 -1.574 -5.829 -0.198 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.317 -4.917 -0.498 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.112 -4.102 0.479 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.120 -6.155 1.882 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.111 -6.943 0.917 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.060 -6.367 4.230 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.358 -6.839 4.015 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.611 -7.521 2.952 1.00 0.00 H new ATOM 181 N CYS A 14 -1.752 -3.553 -1.474 1.00 0.00 N ATOM 182 CA CYS A 14 -2.152 -2.403 -2.275 1.00 0.00 C ATOM 183 C CYS A 14 -1.481 -1.135 -1.735 1.00 0.00 C ATOM 184 O CYS A 14 -1.293 -1.004 -0.522 1.00 0.00 O ATOM 185 CB CYS A 14 -3.673 -2.240 -2.199 1.00 0.00 C ATOM 186 SG CYS A 14 -4.679 -3.682 -2.637 1.00 0.00 S ATOM 0 H CYS A 14 -2.083 -3.483 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.847 -2.560 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.931 -1.943 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.958 -1.417 -2.854 1.00 0.00 H new ATOM 191 N CYS A 15 -1.139 -0.200 -2.629 1.00 0.00 N ATOM 192 CA CYS A 15 -0.549 1.084 -2.260 1.00 0.00 C ATOM 193 C CYS A 15 -1.625 2.072 -1.791 1.00 0.00 C ATOM 194 O CYS A 15 -2.449 2.521 -2.588 1.00 0.00 O ATOM 195 CB CYS A 15 0.246 1.659 -3.438 1.00 0.00 C ATOM 196 SG CYS A 15 1.113 3.185 -2.996 1.00 0.00 S ATOM 0 H CYS A 15 -1.266 -0.318 -3.634 1.00 0.00 H new ATOM 0 HA CYS A 15 0.134 0.921 -1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.969 0.919 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.431 1.855 -4.270 1.00 0.00 H new ATOM 201 N SER A 16 -1.624 2.399 -0.494 1.00 0.00 N ATOM 202 CA SER A 16 -2.633 3.272 0.106 1.00 0.00 C ATOM 203 C SER A 16 -2.527 4.744 -0.288 1.00 0.00 C ATOM 204 O SER A 16 -1.481 5.255 -0.690 1.00 0.00 O ATOM 205 CB SER A 16 -2.577 3.187 1.634 1.00 0.00 C ATOM 206 OG SER A 16 -1.348 3.672 2.130 1.00 0.00 O ATOM 0 H SER A 16 -0.923 2.065 0.167 1.00 0.00 H new ATOM 0 HA SER A 16 -3.580 2.901 -0.286 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.397 3.763 2.063 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.716 2.152 1.948 1.00 0.00 H new ATOM 0 HG SER A 16 -0.757 2.917 2.335 1.00 0.00 H new ATOM 212 N GLN A 17 -3.613 5.452 0.033 1.00 0.00 N ATOM 213 CA GLN A 17 -3.755 6.907 0.112 1.00 0.00 C ATOM 214 C GLN A 17 -2.724 7.626 1.008 1.00 0.00 C ATOM 215 O GLN A 17 -2.700 8.852 1.032 1.00 0.00 O ATOM 216 CB GLN A 17 -5.198 7.192 0.568 1.00 0.00 C ATOM 217 CG GLN A 17 -5.519 6.717 2.002 1.00 0.00 C ATOM 218 CD GLN A 17 -7.019 6.508 2.196 1.00 0.00 C ATOM 219 OE1 GLN A 17 -7.829 7.374 1.881 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.449 5.342 2.639 1.00 0.00 N ATOM 0 H GLN A 17 -4.488 4.982 0.263 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.548 7.319 -0.876 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.381 8.265 0.504 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.887 6.709 -0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.991 5.785 2.205 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.156 7.452 2.720 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.780 4.618 2.902 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.450 5.164 2.718 1.00 0.00 H new ATOM 255 N GLY A 19 0.709 6.556 0.744 1.00 0.00 N ATOM 256 CA GLY A 19 1.992 6.174 0.144 1.00 0.00 C ATOM 257 C GLY A 19 2.648 4.972 0.833 1.00 0.00 C ATOM 258 O GLY A 19 3.863 4.809 0.754 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.838 5.941 -0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.673 7.024 0.186 1.00 0.00 H new ATOM 262 N TYR A 20 1.846 4.144 1.516 1.00 0.00 N ATOM 263 CA TYR A 20 2.235 2.941 2.259 1.00 0.00 C ATOM 264 C TYR A 20 1.467 1.720 1.734 1.00 0.00 C ATOM 265 O TYR A 20 0.236 1.773 1.650 1.00 0.00 O ATOM 266 CB TYR A 20 1.923 3.136 3.759 1.00 0.00 C ATOM 267 CG TYR A 20 3.075 3.560 4.655 1.00 0.00 C ATOM 268 CD1 TYR A 20 4.052 4.471 4.205 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.151 3.054 5.969 1.00 0.00 C ATOM 270 CE1 TYR A 20 5.124 4.835 5.037 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.223 3.414 6.809 1.00 0.00 C ATOM 272 CZ TYR A 20 5.219 4.297 6.338 1.00 0.00 C ATOM 273 OH TYR A 20 6.287 4.589 7.124 1.00 0.00 O ATOM 0 H TYR A 20 0.841 4.309 1.566 1.00 0.00 H new ATOM 0 HA TYR A 20 3.304 2.774 2.124 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.134 3.883 3.846 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.520 2.200 4.146 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.976 4.892 3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.384 2.387 6.333 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.874 5.526 4.681 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.283 3.015 7.811 1.00 0.00 H new ATOM 0 HH TYR A 20 6.191 4.136 7.988 1.00 0.00 H new ATOM 283 N CYS A 21 2.155 0.606 1.446 1.00 0.00 N ATOM 284 CA CYS A 21 1.477 -0.670 1.180 1.00 0.00 C ATOM 285 C CYS A 21 0.679 -1.178 2.395 1.00 0.00 C ATOM 286 O CYS A 21 1.167 -1.086 3.524 1.00 0.00 O ATOM 287 CB CYS A 21 2.482 -1.752 0.776 1.00 0.00 C ATOM 288 SG CYS A 21 3.424 -1.375 -0.704 1.00 0.00 S ATOM 0 H CYS A 21 3.173 0.563 1.392 1.00 0.00 H new ATOM 0 HA CYS A 21 0.783 -0.475 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.175 -1.913 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.946 -2.689 0.622 1.00 0.00 H new ATOM 293 N GLY A 22 -0.482 -1.791 2.143 1.00 0.00 N ATOM 294 CA GLY A 22 -1.289 -2.548 3.109 1.00 0.00 C ATOM 295 C GLY A 22 -2.404 -3.341 2.413 1.00 0.00 C ATOM 296 O GLY A 22 -2.300 -3.614 1.219 1.00 0.00 O ATOM 0 H GLY A 22 -0.906 -1.773 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.647 -3.232 3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.727 -1.863 3.835 1.00 0.00 H new ATOM 300 N LYS A 23 -3.460 -3.750 3.130 1.00 0.00 N ATOM 301 CA LYS A 23 -4.583 -4.527 2.565 1.00 0.00 C ATOM 302 C LYS A 23 -5.949 -3.980 3.001 1.00 0.00 C ATOM 303 O LYS A 23 -6.044 -3.177 3.927 1.00 0.00 O ATOM 304 CB LYS A 23 -4.428 -6.018 2.934 1.00 0.00 C ATOM 305 CG LYS A 23 -3.252 -6.702 2.217 1.00 0.00 C ATOM 306 CD LYS A 23 -3.106 -8.164 2.668 1.00 0.00 C ATOM 307 CE LYS A 23 -1.889 -8.849 2.032 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.136 -9.293 0.639 1.00 0.00 N ATOM 0 H LYS A 23 -3.564 -3.552 4.125 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.547 -4.427 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.289 -6.106 4.011 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.350 -6.544 2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.407 -6.664 1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.330 -6.160 2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.015 -8.200 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.009 -8.715 2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.044 -8.160 2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.606 -9.710 2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.291 -9.778 0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.945 -9.946 0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.345 -8.467 0.043 1.00 0.00 H new ATOM 322 N GLY A 24 -7.005 -4.436 2.320 1.00 0.00 N ATOM 323 CA GLY A 24 -8.385 -3.978 2.492 1.00 0.00 C ATOM 324 C GLY A 24 -8.654 -2.599 1.860 1.00 0.00 C ATOM 325 O GLY A 24 -7.712 -1.912 1.455 1.00 0.00 O ATOM 0 H GLY A 24 -6.918 -5.161 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.061 -4.710 2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.615 -3.933 3.556 1.00 0.00 H new ATOM 329 N PRO A 25 -9.928 -2.155 1.791 1.00 0.00 N ATOM 330 CA PRO A 25 -10.325 -0.880 1.179 1.00 0.00 C ATOM 331 C PRO A 25 -9.486 0.316 1.638 1.00 0.00 C ATOM 332 O PRO A 25 -9.043 1.105 0.807 1.00 0.00 O ATOM 333 CB PRO A 25 -11.806 -0.698 1.520 1.00 0.00 C ATOM 334 CG PRO A 25 -12.306 -2.136 1.640 1.00 0.00 C ATOM 335 CD PRO A 25 -11.112 -2.873 2.248 1.00 0.00 C ATOM 0 HA PRO A 25 -10.154 -0.917 0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.942 -0.144 2.449 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.336 -0.149 0.741 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -13.188 -2.204 2.277 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.582 -2.548 0.669 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.169 -2.880 3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.088 -3.913 1.924 1.00 0.00 H new ATOM 343 N LYS A 26 -9.174 0.373 2.938 1.00 0.00 N ATOM 344 CA LYS A 26 -8.351 1.389 3.605 1.00 0.00 C ATOM 345 C LYS A 26 -6.974 1.607 2.960 1.00 0.00 C ATOM 346 O LYS A 26 -6.444 2.718 3.037 1.00 0.00 O ATOM 347 CB LYS A 26 -8.218 0.977 5.082 1.00 0.00 C ATOM 348 CG LYS A 26 -9.538 1.050 5.879 1.00 0.00 C ATOM 349 CD LYS A 26 -9.749 2.364 6.650 1.00 0.00 C ATOM 350 CE LYS A 26 -9.766 3.624 5.780 1.00 0.00 C ATOM 351 NZ LYS A 26 -10.935 3.691 4.876 1.00 0.00 N ATOM 0 H LYS A 26 -9.510 -0.333 3.593 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.849 2.353 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.833 -0.042 5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.480 1.620 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.371 0.911 5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.567 0.221 6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.692 2.302 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.958 2.464 7.393 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.762 4.503 6.425 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.853 3.660 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.890 4.565 4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.929 2.869 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.810 3.686 5.439 1.00 0.00 H new ATOM 365 N TYR A 27 -6.430 0.580 2.293 1.00 0.00 N ATOM 366 CA TYR A 27 -5.159 0.620 1.568 1.00 0.00 C ATOM 367 C TYR A 27 -5.302 0.327 0.065 1.00 0.00 C ATOM 368 O TYR A 27 -4.337 0.515 -0.671 1.00 0.00 O ATOM 369 CB TYR A 27 -4.152 -0.347 2.217 1.00 0.00 C ATOM 370 CG TYR A 27 -3.765 -0.021 3.655 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.647 -0.311 4.715 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.508 0.551 3.941 1.00 0.00 C ATOM 373 CE1 TYR A 27 -4.303 0.011 6.043 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.155 0.874 5.263 1.00 0.00 C ATOM 375 CZ TYR A 27 -3.055 0.614 6.317 1.00 0.00 C ATOM 376 OH TYR A 27 -2.704 0.929 7.593 1.00 0.00 O ATOM 0 H TYR A 27 -6.882 -0.333 2.244 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.788 1.642 1.641 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.571 -1.353 2.191 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.247 -0.363 1.610 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.595 -0.784 4.508 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.811 0.742 3.138 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.991 -0.202 6.848 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.194 1.321 5.471 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.812 1.335 7.596 1.00 0.00 H new ATOM 386 N CYS A 28 -6.481 -0.102 -0.405 1.00 0.00 N ATOM 387 CA CYS A 28 -6.727 -0.505 -1.793 1.00 0.00 C ATOM 388 C CYS A 28 -7.769 0.352 -2.542 1.00 0.00 C ATOM 389 O CYS A 28 -7.964 0.152 -3.739 1.00 0.00 O ATOM 390 CB CYS A 28 -7.082 -2.001 -1.816 1.00 0.00 C ATOM 391 SG CYS A 28 -6.444 -2.872 -3.270 1.00 0.00 S ATOM 0 H CYS A 28 -7.309 -0.180 0.185 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.807 -0.327 -2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.687 -2.474 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.166 -2.110 -1.784 1.00 0.00 H new