USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot -6:sc= 1.02 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 1.57 (180deg=0.374) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 89:sc= 0.267 USER MOD Single : A 17 GLN : amide:sc= 0.838 K(o=0.84,f=-0.21) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 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 42 N CYS A 4 -4.319 4.449 -0.462 1.00 0.00 N ATOM 43 CA CYS A 4 -4.889 3.699 0.669 1.00 0.00 C ATOM 44 C CYS A 4 -6.056 4.437 1.322 1.00 0.00 C ATOM 45 O CYS A 4 -6.264 5.644 1.178 1.00 0.00 O ATOM 46 CB CYS A 4 -3.875 3.377 1.781 1.00 0.00 C ATOM 47 SG CYS A 4 -3.136 1.728 1.801 1.00 0.00 S ATOM 0 HA CYS A 4 -5.225 2.767 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.066 4.105 1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.369 3.533 2.740 1.00 0.00 H new ATOM 52 N VAL A 5 -6.772 3.698 2.157 1.00 0.00 N ATOM 53 CA VAL A 5 -8.000 4.133 2.809 1.00 0.00 C ATOM 54 C VAL A 5 -7.635 4.781 4.140 1.00 0.00 C ATOM 55 O VAL A 5 -8.028 4.371 5.235 1.00 0.00 O ATOM 56 CB VAL A 5 -8.986 2.969 2.910 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.350 3.492 3.379 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.140 2.325 1.526 1.00 0.00 C ATOM 0 H VAL A 5 -6.505 2.746 2.408 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.521 4.890 2.223 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.615 2.234 3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.053 2.662 3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.243 3.962 4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.725 4.224 2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.842 1.493 1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.516 3.065 0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.172 1.958 1.186 1.00 0.00 H new ATOM 68 N ARG A 6 -6.837 5.828 3.985 1.00 0.00 N ATOM 69 CA ARG A 6 -6.142 6.537 5.047 1.00 0.00 C ATOM 70 C ARG A 6 -5.219 5.576 5.807 1.00 0.00 C ATOM 71 O ARG A 6 -5.335 5.411 7.017 1.00 0.00 O ATOM 72 CB ARG A 6 -7.095 7.334 5.942 1.00 0.00 C ATOM 73 CG ARG A 6 -8.031 8.269 5.158 1.00 0.00 C ATOM 74 CD ARG A 6 -7.351 9.209 4.144 1.00 0.00 C ATOM 75 NE ARG A 6 -7.222 8.557 2.832 1.00 0.00 N ATOM 76 CZ ARG A 6 -6.590 9.027 1.745 1.00 0.00 C ATOM 77 NH1 ARG A 6 -6.019 10.234 1.733 1.00 0.00 N ATOM 78 NH2 ARG A 6 -6.521 8.274 0.649 1.00 0.00 N ATOM 0 H ARG A 6 -6.648 6.226 3.065 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.503 7.298 4.599 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.696 6.640 6.529 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.510 7.925 6.647 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.760 7.658 4.625 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.586 8.877 5.872 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.933 10.125 4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.366 9.496 4.511 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.664 7.642 2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.057 10.824 2.564 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.545 10.566 0.893 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.947 7.347 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.043 8.624 -0.181 1.00 0.00 H new ATOM 92 N GLY A 7 -4.338 4.901 5.060 1.00 0.00 N ATOM 93 CA GLY A 7 -3.262 4.081 5.597 1.00 0.00 C ATOM 94 C GLY A 7 -3.676 2.635 5.884 1.00 0.00 C ATOM 95 O GLY A 7 -3.086 1.980 6.737 1.00 0.00 O ATOM 0 H GLY A 7 -4.360 4.915 4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.432 4.079 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.896 4.535 6.518 1.00 0.00 H new ATOM 99 N ARG A 8 -4.705 2.140 5.188 1.00 0.00 N ATOM 100 CA ARG A 8 -5.369 0.877 5.371 1.00 0.00 C ATOM 101 C ARG A 8 -5.777 0.376 3.989 1.00 0.00 C ATOM 102 O ARG A 8 -6.279 1.166 3.191 1.00 0.00 O ATOM 103 CB ARG A 8 -6.641 1.117 6.170 1.00 0.00 C ATOM 104 CG ARG A 8 -6.235 1.759 7.489 1.00 0.00 C ATOM 105 CD ARG A 8 -7.465 2.025 8.337 1.00 0.00 C ATOM 106 NE ARG A 8 -8.240 3.083 7.677 1.00 0.00 N ATOM 107 CZ ARG A 8 -9.413 3.600 8.051 1.00 0.00 C ATOM 108 NH1 ARG A 8 -10.001 3.199 9.182 1.00 0.00 N ATOM 109 NH2 ARG A 8 -9.971 4.519 7.258 1.00 0.00 N ATOM 0 H ARG A 8 -5.118 2.670 4.421 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.722 0.164 5.883 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.323 1.766 5.621 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.167 0.179 6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.548 1.104 8.025 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.704 2.692 7.301 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.063 1.119 8.439 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.178 2.332 9.343 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.832 3.471 6.827 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.554 2.493 9.767 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.897 3.599 9.461 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.501 4.804 6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.867 4.936 7.512 1.00 0.00 H new ATOM 123 N CYS A 9 -5.569 -0.905 3.710 1.00 0.00 N ATOM 124 CA CYS A 9 -6.152 -1.614 2.576 1.00 0.00 C ATOM 125 C CYS A 9 -6.639 -2.991 3.039 1.00 0.00 C ATOM 126 O CYS A 9 -6.261 -3.428 4.127 1.00 0.00 O ATOM 127 CB CYS A 9 -5.151 -1.768 1.434 1.00 0.00 C ATOM 128 SG CYS A 9 -5.444 -0.677 0.026 1.00 0.00 S ATOM 0 H CYS A 9 -4.971 -1.499 4.285 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.991 -1.030 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.149 -1.581 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.172 -2.801 1.087 1.00 0.00 H new ATOM 133 N PRO A 10 -7.453 -3.694 2.231 1.00 0.00 N ATOM 134 CA PRO A 10 -7.933 -5.025 2.565 1.00 0.00 C ATOM 135 C PRO A 10 -6.800 -6.040 2.685 1.00 0.00 C ATOM 136 O PRO A 10 -5.687 -5.827 2.214 1.00 0.00 O ATOM 137 CB PRO A 10 -8.887 -5.441 1.444 1.00 0.00 C ATOM 138 CG PRO A 10 -9.276 -4.120 0.795 1.00 0.00 C ATOM 139 CD PRO A 10 -8.019 -3.267 0.963 1.00 0.00 C ATOM 0 HA PRO A 10 -8.427 -5.001 3.537 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.402 -6.110 0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.758 -5.968 1.834 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.538 -4.249 -0.255 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.138 -3.668 1.286 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.319 -3.427 0.143 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.260 -2.204 0.974 1.00 0.00 H new ATOM 147 N SER A 11 -7.129 -7.180 3.289 1.00 0.00 N ATOM 148 CA SER A 11 -6.252 -8.296 3.637 1.00 0.00 C ATOM 149 C SER A 11 -4.834 -7.919 4.057 1.00 0.00 C ATOM 150 O SER A 11 -3.862 -8.604 3.742 1.00 0.00 O ATOM 151 CB SER A 11 -6.269 -9.338 2.512 1.00 0.00 C ATOM 152 OG SER A 11 -5.628 -8.817 1.355 1.00 0.00 O ATOM 0 H SER A 11 -8.093 -7.362 3.570 1.00 0.00 H new ATOM 0 HA SER A 11 -6.667 -8.729 4.547 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.764 -10.247 2.839 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.297 -9.613 2.275 1.00 0.00 H new ATOM 0 HG SER A 11 -5.406 -7.874 1.501 1.00 0.00 H new ATOM 158 N GLY A 12 -4.744 -6.830 4.802 1.00 0.00 N ATOM 159 CA GLY A 12 -3.490 -6.224 5.213 1.00 0.00 C ATOM 160 C GLY A 12 -2.519 -6.042 4.041 1.00 0.00 C ATOM 161 O GLY A 12 -1.332 -6.333 4.169 1.00 0.00 O ATOM 0 H GLY A 12 -5.564 -6.330 5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.690 -5.255 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.022 -6.845 5.976 1.00 0.00 H new ATOM 165 N MET A 13 -3.008 -5.583 2.883 1.00 0.00 N ATOM 166 CA MET A 13 -2.110 -5.129 1.823 1.00 0.00 C ATOM 167 C MET A 13 -1.331 -3.944 2.391 1.00 0.00 C ATOM 168 O MET A 13 -1.915 -3.108 3.081 1.00 0.00 O ATOM 169 CB MET A 13 -2.866 -4.696 0.562 1.00 0.00 C ATOM 170 CG MET A 13 -3.736 -5.786 -0.079 1.00 0.00 C ATOM 171 SD MET A 13 -3.169 -6.412 -1.681 1.00 0.00 S ATOM 172 CE MET A 13 -3.703 -5.052 -2.746 1.00 0.00 C ATOM 0 H MET A 13 -4.001 -5.518 2.661 1.00 0.00 H new ATOM 0 HA MET A 13 -1.456 -5.947 1.523 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.501 -3.845 0.811 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.143 -4.349 -0.176 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.802 -6.625 0.614 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.745 -5.393 -0.201 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.432 -5.271 -3.779 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.784 -4.934 -2.671 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.215 -4.130 -2.431 1.00 0.00 H new ATOM 182 N CYS A 14 -0.029 -3.849 2.116 1.00 0.00 N ATOM 183 CA CYS A 14 0.757 -2.792 2.726 1.00 0.00 C ATOM 184 C CYS A 14 0.539 -1.536 1.904 1.00 0.00 C ATOM 185 O CYS A 14 0.572 -1.599 0.675 1.00 0.00 O ATOM 186 CB CYS A 14 2.252 -3.104 2.707 1.00 0.00 C ATOM 187 SG CYS A 14 2.852 -4.521 3.651 1.00 0.00 S ATOM 0 H CYS A 14 0.485 -4.473 1.494 1.00 0.00 H new ATOM 0 HA CYS A 14 0.444 -2.681 3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.546 -3.250 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.779 -2.220 3.066 1.00 0.00 H new ATOM 192 N CYS A 15 0.340 -0.395 2.565 1.00 0.00 N ATOM 193 CA CYS A 15 0.343 0.877 1.864 1.00 0.00 C ATOM 194 C CYS A 15 1.735 1.127 1.289 1.00 0.00 C ATOM 195 O CYS A 15 2.753 0.816 1.912 1.00 0.00 O ATOM 196 CB CYS A 15 -0.193 2.029 2.716 1.00 0.00 C ATOM 197 SG CYS A 15 -1.827 1.710 3.424 1.00 0.00 S ATOM 0 H CYS A 15 0.177 -0.331 3.570 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.359 0.826 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.511 2.230 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.241 2.930 2.104 1.00 0.00 H new ATOM 202 N SER A 16 1.757 1.638 0.063 1.00 0.00 N ATOM 203 CA SER A 16 2.931 1.734 -0.776 1.00 0.00 C ATOM 204 C SER A 16 3.939 2.754 -0.242 1.00 0.00 C ATOM 205 O SER A 16 3.804 3.324 0.842 1.00 0.00 O ATOM 206 CB SER A 16 2.484 2.202 -2.171 1.00 0.00 C ATOM 207 OG SER A 16 3.495 2.051 -3.152 1.00 0.00 O ATOM 0 H SER A 16 0.920 2.010 -0.385 1.00 0.00 H new ATOM 0 HA SER A 16 3.411 0.756 -0.800 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.603 1.636 -2.474 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.188 3.250 -2.120 1.00 0.00 H new ATOM 0 HG SER A 16 3.433 1.158 -3.551 1.00 0.00 H new ATOM 213 N GLN A 17 4.926 3.023 -1.089 1.00 0.00 N ATOM 214 CA GLN A 17 5.802 4.175 -1.008 1.00 0.00 C ATOM 215 C GLN A 17 5.123 5.330 -1.769 1.00 0.00 C ATOM 216 O GLN A 17 5.305 6.493 -1.427 1.00 0.00 O ATOM 217 CB GLN A 17 7.216 3.815 -1.466 1.00 0.00 C ATOM 218 CG GLN A 17 7.227 3.520 -2.954 1.00 0.00 C ATOM 219 CD GLN A 17 8.590 3.039 -3.436 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.451 3.841 -3.778 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.813 1.728 -3.468 1.00 0.00 N ATOM 0 H GLN A 17 5.142 2.417 -1.881 1.00 0.00 H new ATOM 0 HA GLN A 17 5.947 4.514 0.018 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.897 4.637 -1.246 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.575 2.947 -0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.476 2.762 -3.178 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.946 4.419 -3.503 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.081 1.079 -3.179 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.716 1.372 -3.782 1.00 0.00 H new ATOM 230 N PHE A 18 4.279 4.999 -2.759 1.00 0.00 N ATOM 231 CA PHE A 18 3.571 5.867 -3.653 1.00 0.00 C ATOM 232 C PHE A 18 2.135 6.141 -3.184 1.00 0.00 C ATOM 233 O PHE A 18 1.289 6.565 -3.965 1.00 0.00 O ATOM 234 CB PHE A 18 3.561 5.091 -4.948 1.00 0.00 C ATOM 235 CG PHE A 18 4.902 4.634 -5.496 1.00 0.00 C ATOM 236 CD1 PHE A 18 5.910 5.576 -5.775 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.140 3.267 -5.735 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.164 5.148 -6.244 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.396 2.839 -6.201 1.00 0.00 C ATOM 240 CZ PHE A 18 7.409 3.780 -6.453 1.00 0.00 C ATOM 0 H PHE A 18 4.070 4.020 -2.954 1.00 0.00 H new ATOM 0 HA PHE A 18 4.038 6.849 -3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.935 4.209 -4.808 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.079 5.707 -5.707 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.720 6.629 -5.629 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.356 2.545 -5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.940 5.872 -6.444 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.582 1.788 -6.365 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.375 3.452 -6.807 1.00 0.00 H new ATOM 250 N GLY A 19 1.836 5.814 -1.925 1.00 0.00 N ATOM 251 CA GLY A 19 0.564 6.047 -1.274 1.00 0.00 C ATOM 252 C GLY A 19 -0.571 5.119 -1.731 1.00 0.00 C ATOM 253 O GLY A 19 -1.695 5.227 -1.242 1.00 0.00 O ATOM 0 H GLY A 19 2.512 5.359 -1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.696 5.934 -0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.264 7.080 -1.452 1.00 0.00 H new ATOM 257 N TYR A 20 -0.260 4.149 -2.593 1.00 0.00 N ATOM 258 CA TYR A 20 -1.182 3.124 -3.071 1.00 0.00 C ATOM 259 C TYR A 20 -1.113 1.951 -2.105 1.00 0.00 C ATOM 260 O TYR A 20 -0.770 2.162 -0.946 1.00 0.00 O ATOM 261 CB TYR A 20 -0.768 2.744 -4.500 1.00 0.00 C ATOM 262 CG TYR A 20 -0.624 3.924 -5.447 1.00 0.00 C ATOM 263 CD1 TYR A 20 -1.499 5.023 -5.386 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.464 3.959 -6.341 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.235 6.184 -6.132 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.706 5.106 -7.114 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.125 6.230 -6.985 1.00 0.00 C ATOM 268 OH TYR A 20 0.144 7.355 -7.706 1.00 0.00 O ATOM 0 H TYR A 20 0.675 4.055 -2.990 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.215 3.469 -3.106 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.180 2.208 -4.460 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.507 2.054 -4.908 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.379 4.974 -4.762 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.114 3.101 -6.432 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.888 7.040 -6.048 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.533 5.123 -7.809 1.00 0.00 H new ATOM 0 HH TYR A 20 0.951 7.214 -8.244 1.00 0.00 H new ATOM 278 N CYS A 21 -1.428 0.728 -2.534 1.00 0.00 N ATOM 279 CA CYS A 21 -1.346 -0.422 -1.640 1.00 0.00 C ATOM 280 C CYS A 21 -1.150 -1.728 -2.392 1.00 0.00 C ATOM 281 O CYS A 21 -1.602 -1.863 -3.528 1.00 0.00 O ATOM 282 CB CYS A 21 -2.564 -0.486 -0.727 1.00 0.00 C ATOM 283 SG CYS A 21 -4.031 -1.314 -1.359 1.00 0.00 S ATOM 0 H CYS A 21 -1.738 0.512 -3.482 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.460 -0.284 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.267 -0.985 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.841 0.535 -0.463 1.00 0.00 H new ATOM 288 N GLY A 22 -0.429 -2.664 -1.772 1.00 0.00 N ATOM 289 CA GLY A 22 -0.030 -3.911 -2.365 1.00 0.00 C ATOM 290 C GLY A 22 0.669 -4.760 -1.311 1.00 0.00 C ATOM 291 O GLY A 22 1.460 -4.269 -0.508 1.00 0.00 O ATOM 0 H GLY A 22 -0.103 -2.557 -0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.901 -4.438 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.638 -3.731 -3.207 1.00 0.00 H new ATOM 295 N LYS A 23 0.354 -6.050 -1.287 1.00 0.00 N ATOM 296 CA LYS A 23 0.869 -6.980 -0.298 1.00 0.00 C ATOM 297 C LYS A 23 2.256 -7.467 -0.731 1.00 0.00 C ATOM 298 O LYS A 23 2.443 -8.649 -1.008 1.00 0.00 O ATOM 299 CB LYS A 23 -0.148 -8.127 -0.153 1.00 0.00 C ATOM 300 CG LYS A 23 0.039 -8.945 1.131 1.00 0.00 C ATOM 301 CD LYS A 23 -0.729 -10.278 1.085 1.00 0.00 C ATOM 302 CE LYS A 23 -2.191 -10.179 0.616 1.00 0.00 C ATOM 303 NZ LYS A 23 -2.968 -9.185 1.379 1.00 0.00 N ATOM 0 H LYS A 23 -0.275 -6.482 -1.964 1.00 0.00 H new ATOM 0 HA LYS A 23 0.992 -6.507 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.156 -7.713 -0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.062 -8.790 -1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.100 -9.143 1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.301 -8.360 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.198 -10.962 0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.713 -10.722 2.080 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.212 -9.916 -0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.666 -11.156 0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.945 -9.159 1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.974 -9.447 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.534 -8.246 1.268 1.00 0.00 H new ATOM 317 N GLY A 24 3.237 -6.560 -0.786 1.00 0.00 N ATOM 318 CA GLY A 24 4.596 -6.943 -1.133 1.00 0.00 C ATOM 319 C GLY A 24 5.630 -5.827 -0.941 1.00 0.00 C ATOM 320 O GLY A 24 5.258 -4.654 -0.867 1.00 0.00 O ATOM 0 H GLY A 24 3.111 -5.566 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.886 -7.801 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.616 -7.267 -2.174 1.00 0.00 H new ATOM 324 N PRO A 25 6.930 -6.182 -0.874 1.00 0.00 N ATOM 325 CA PRO A 25 8.035 -5.284 -0.548 1.00 0.00 C ATOM 326 C PRO A 25 8.028 -3.951 -1.294 1.00 0.00 C ATOM 327 O PRO A 25 8.244 -2.910 -0.680 1.00 0.00 O ATOM 328 CB PRO A 25 9.313 -6.071 -0.845 1.00 0.00 C ATOM 329 CG PRO A 25 8.892 -7.509 -0.561 1.00 0.00 C ATOM 330 CD PRO A 25 7.440 -7.540 -1.039 1.00 0.00 C ATOM 0 HA PRO A 25 7.949 -4.988 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.639 -5.940 -1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.140 -5.757 -0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.511 -8.225 -1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.974 -7.752 0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.379 -7.855 -2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.853 -8.250 -0.456 1.00 0.00 H new ATOM 338 N LYS A 26 7.787 -3.981 -2.611 1.00 0.00 N ATOM 339 CA LYS A 26 7.768 -2.791 -3.462 1.00 0.00 C ATOM 340 C LYS A 26 6.880 -1.688 -2.876 1.00 0.00 C ATOM 341 O LYS A 26 7.158 -0.501 -3.043 1.00 0.00 O ATOM 342 CB LYS A 26 7.287 -3.165 -4.873 1.00 0.00 C ATOM 343 CG LYS A 26 8.324 -4.027 -5.611 1.00 0.00 C ATOM 344 CD LYS A 26 7.829 -4.509 -6.984 1.00 0.00 C ATOM 345 CE LYS A 26 7.613 -3.350 -7.972 1.00 0.00 C ATOM 346 NZ LYS A 26 7.299 -3.830 -9.335 1.00 0.00 N ATOM 0 H LYS A 26 7.598 -4.845 -3.119 1.00 0.00 H new ATOM 0 HA LYS A 26 8.785 -2.401 -3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.344 -3.707 -4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.093 -2.258 -5.445 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.241 -3.452 -5.742 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.575 -4.891 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.552 -5.209 -7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.894 -5.054 -6.859 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.800 -2.717 -7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.509 -2.730 -8.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.161 -3.015 -9.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.085 -4.413 -9.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.429 -4.400 -9.311 1.00 0.00 H new ATOM 360 N TYR A 27 5.800 -2.089 -2.207 1.00 0.00 N ATOM 361 CA TYR A 27 4.879 -1.196 -1.547 1.00 0.00 C ATOM 362 C TYR A 27 5.278 -1.061 -0.083 1.00 0.00 C ATOM 363 O TYR A 27 5.403 0.037 0.456 1.00 0.00 O ATOM 364 CB TYR A 27 3.495 -1.835 -1.619 1.00 0.00 C ATOM 365 CG TYR A 27 2.851 -1.787 -2.990 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.327 -2.592 -4.042 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.787 -0.907 -3.221 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.806 -2.436 -5.338 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.273 -0.738 -4.516 1.00 0.00 C ATOM 370 CZ TYR A 27 1.791 -1.494 -5.578 1.00 0.00 C ATOM 371 OH TYR A 27 1.296 -1.314 -6.834 1.00 0.00 O ATOM 0 H TYR A 27 5.544 -3.072 -2.113 1.00 0.00 H new ATOM 0 HA TYR A 27 4.886 -0.214 -2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.572 -2.876 -1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.840 -1.334 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.093 -3.330 -3.853 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.359 -0.355 -2.397 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.185 -3.040 -6.149 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.480 -0.027 -4.695 1.00 0.00 H new ATOM 0 HH TYR A 27 0.600 -0.625 -6.816 1.00 0.00 H new ATOM 381 N CYS A 28 5.433 -2.218 0.556 1.00 0.00 N ATOM 382 CA CYS A 28 5.561 -2.322 1.996 1.00 0.00 C ATOM 383 C CYS A 28 6.777 -1.579 2.531 1.00 0.00 C ATOM 384 O CYS A 28 6.651 -0.874 3.534 1.00 0.00 O ATOM 385 CB CYS A 28 5.546 -3.786 2.449 1.00 0.00 C ATOM 386 SG CYS A 28 4.816 -3.962 4.090 1.00 0.00 S ATOM 0 H CYS A 28 5.473 -3.117 0.077 1.00 0.00 H new ATOM 0 HA CYS A 28 4.689 -1.830 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.983 -4.384 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.564 -4.176 2.459 1.00 0.00 H new