USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 13 LYS NZ :NH3+ -115:sc= 0.273 (180deg=-0.426) USER MOD Set 1.2: A 15 TYR OH : rot 130:sc= 0.669 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0291 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 96:sc= 0.0454 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.115 USER MOD Single : A 20 SER OG : rot 36:sc= 0.292 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= 0.984 (180deg=-1.62) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.570 1.981 -6.120 1.00 0.00 N ATOM 72 CA GLU A 7 -5.539 0.751 -6.903 1.00 0.00 C ATOM 73 C GLU A 7 -5.130 -0.425 -6.027 1.00 0.00 C ATOM 74 O GLU A 7 -4.912 -0.270 -4.827 1.00 0.00 O ATOM 75 CB GLU A 7 -4.585 0.877 -8.095 1.00 0.00 C ATOM 76 CG GLU A 7 -3.139 1.150 -7.712 1.00 0.00 C ATOM 77 CD GLU A 7 -2.196 1.030 -8.894 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.665 0.667 -9.996 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.988 1.286 -8.717 1.00 0.00 O ATOM 0 HA GLU A 7 -6.543 0.574 -7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.627 -0.043 -8.678 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.935 1.681 -8.743 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.061 2.151 -7.288 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.833 0.450 -6.934 1.00 0.00 H new ATOM 86 N THR A 8 -5.043 -1.596 -6.634 1.00 0.00 N ATOM 87 CA THR A 8 -4.670 -2.812 -5.926 1.00 0.00 C ATOM 88 C THR A 8 -3.155 -2.928 -5.770 1.00 0.00 C ATOM 89 O THR A 8 -2.400 -2.352 -6.546 1.00 0.00 O ATOM 90 CB THR A 8 -5.201 -4.052 -6.666 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.901 -3.946 -8.063 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.703 -4.198 -6.474 1.00 0.00 C ATOM 0 H THR A 8 -5.228 -1.732 -7.628 1.00 0.00 H new ATOM 0 HA THR A 8 -5.118 -2.759 -4.934 1.00 0.00 H new ATOM 0 HB THR A 8 -4.714 -4.935 -6.252 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.239 -4.738 -8.531 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.054 -5.082 -7.007 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.926 -4.302 -5.412 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.207 -3.315 -6.865 1.00 0.00 H new ATOM 100 N CYS A 9 -2.714 -3.695 -4.782 1.00 0.00 N ATOM 101 CA CYS A 9 -1.299 -3.895 -4.556 1.00 0.00 C ATOM 102 C CYS A 9 -1.032 -5.300 -4.043 1.00 0.00 C ATOM 103 O CYS A 9 -1.228 -5.610 -2.872 1.00 0.00 O ATOM 104 CB CYS A 9 -0.725 -2.850 -3.585 1.00 0.00 C ATOM 105 SG CYS A 9 -1.484 -2.821 -1.922 1.00 0.00 S ATOM 0 H CYS A 9 -3.321 -4.187 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.794 -3.769 -5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.344 -3.031 -3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.836 -1.863 -4.034 1.00 0.00 H new ATOM 110 N PHE A 10 -0.576 -6.150 -4.949 1.00 0.00 N ATOM 111 CA PHE A 10 -0.251 -7.532 -4.625 1.00 0.00 C ATOM 112 C PHE A 10 1.013 -7.576 -3.772 1.00 0.00 C ATOM 113 O PHE A 10 1.353 -8.600 -3.175 1.00 0.00 O ATOM 114 CB PHE A 10 -0.066 -8.350 -5.903 1.00 0.00 C ATOM 115 CG PHE A 10 -1.358 -8.709 -6.591 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.279 -7.730 -6.934 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.650 -10.030 -6.890 1.00 0.00 C ATOM 118 CE1 PHE A 10 -3.464 -8.063 -7.563 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.834 -10.369 -7.518 1.00 0.00 C ATOM 120 CZ PHE A 10 -3.742 -9.384 -7.854 1.00 0.00 C ATOM 0 H PHE A 10 -0.421 -5.904 -5.927 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.074 -7.968 -4.059 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.559 -7.787 -6.596 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.472 -9.266 -5.661 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.068 -6.695 -6.707 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.944 -10.804 -6.629 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.172 -7.291 -7.827 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.049 -11.403 -7.746 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.668 -9.647 -8.344 1.00 0.00 H new ATOM 130 N LYS A 11 1.686 -6.435 -3.712 1.00 0.00 N ATOM 131 CA LYS A 11 2.896 -6.261 -2.927 1.00 0.00 C ATOM 132 C LYS A 11 2.766 -4.954 -2.162 1.00 0.00 C ATOM 133 O LYS A 11 2.022 -4.072 -2.583 1.00 0.00 O ATOM 134 CB LYS A 11 4.146 -6.247 -3.819 1.00 0.00 C ATOM 135 CG LYS A 11 4.352 -7.539 -4.598 1.00 0.00 C ATOM 136 CD LYS A 11 4.343 -8.747 -3.674 1.00 0.00 C ATOM 137 CE LYS A 11 4.072 -10.032 -4.437 1.00 0.00 C ATOM 138 NZ LYS A 11 3.574 -11.110 -3.537 1.00 0.00 N ATOM 0 H LYS A 11 1.401 -5.594 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 11 3.013 -7.097 -2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.072 -5.417 -4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.023 -6.063 -3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.566 -7.645 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.300 -7.496 -5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.303 -8.822 -3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.582 -8.612 -2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.338 -9.843 -5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.986 -10.363 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.400 -11.972 -4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.286 -11.307 -2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.689 -10.804 -3.086 1.00 0.00 H new ATOM 152 N PHE A 12 3.466 -4.830 -1.045 1.00 0.00 N ATOM 153 CA PHE A 12 3.379 -3.629 -0.218 1.00 0.00 C ATOM 154 C PHE A 12 4.288 -2.541 -0.748 1.00 0.00 C ATOM 155 O PHE A 12 5.203 -2.079 -0.070 1.00 0.00 O ATOM 156 CB PHE A 12 3.745 -3.945 1.238 1.00 0.00 C ATOM 157 CG PHE A 12 2.755 -4.824 1.955 1.00 0.00 C ATOM 158 CD1 PHE A 12 2.487 -6.110 1.511 1.00 0.00 C ATOM 159 CD2 PHE A 12 2.102 -4.364 3.087 1.00 0.00 C ATOM 160 CE1 PHE A 12 1.587 -6.916 2.179 1.00 0.00 C ATOM 161 CE2 PHE A 12 1.201 -5.166 3.761 1.00 0.00 C ATOM 162 CZ PHE A 12 0.943 -6.443 3.306 1.00 0.00 C ATOM 0 H PHE A 12 4.101 -5.544 -0.688 1.00 0.00 H new ATOM 0 HA PHE A 12 2.349 -3.274 -0.256 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.721 -4.429 1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.843 -3.008 1.786 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.989 -6.486 0.632 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.300 -3.365 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.387 -7.915 1.821 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.700 -4.794 4.642 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.239 -7.072 3.830 1.00 0.00 H new ATOM 172 N LYS A 13 4.025 -2.133 -1.977 1.00 0.00 N ATOM 173 CA LYS A 13 4.816 -1.097 -2.607 1.00 0.00 C ATOM 174 C LYS A 13 4.077 0.243 -2.629 1.00 0.00 C ATOM 175 O LYS A 13 4.640 1.265 -3.017 1.00 0.00 O ATOM 176 CB LYS A 13 5.250 -1.528 -4.014 1.00 0.00 C ATOM 177 CG LYS A 13 6.178 -0.537 -4.706 1.00 0.00 C ATOM 178 CD LYS A 13 6.990 -1.196 -5.808 1.00 0.00 C ATOM 179 CE LYS A 13 8.014 -2.168 -5.240 1.00 0.00 C ATOM 180 NZ LYS A 13 8.980 -1.492 -4.324 1.00 0.00 N ATOM 0 H LYS A 13 3.271 -2.504 -2.555 1.00 0.00 H new ATOM 0 HA LYS A 13 5.715 -0.951 -2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.750 -2.494 -3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.362 -1.670 -4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.590 0.278 -5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.853 -0.097 -3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.322 -1.725 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.499 -0.431 -6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.499 -2.963 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.559 -2.639 -6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.934 -1.532 -4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.700 -0.499 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.980 -1.974 -3.402 1.00 0.00 H new ATOM 194 N CYS A 14 2.838 0.252 -2.170 1.00 0.00 N ATOM 195 CA CYS A 14 2.070 1.490 -2.120 1.00 0.00 C ATOM 196 C CYS A 14 2.344 2.219 -0.815 1.00 0.00 C ATOM 197 O CYS A 14 1.438 2.487 -0.031 1.00 0.00 O ATOM 198 CB CYS A 14 0.572 1.227 -2.271 1.00 0.00 C ATOM 199 SG CYS A 14 0.035 0.927 -3.982 1.00 0.00 S ATOM 0 H CYS A 14 2.344 -0.573 -1.829 1.00 0.00 H new ATOM 0 HA CYS A 14 2.385 2.114 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.303 0.364 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.023 2.081 -1.875 1.00 0.00 H new ATOM 204 N TYR A 15 3.611 2.536 -0.598 1.00 0.00 N ATOM 205 CA TYR A 15 4.043 3.244 0.596 1.00 0.00 C ATOM 206 C TYR A 15 4.182 4.734 0.297 1.00 0.00 C ATOM 207 O TYR A 15 5.034 5.425 0.854 1.00 0.00 O ATOM 208 CB TYR A 15 5.359 2.650 1.118 1.00 0.00 C ATOM 209 CG TYR A 15 6.312 2.197 0.028 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.919 3.111 -0.827 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.610 0.848 -0.139 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.789 2.694 -1.817 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.481 0.425 -1.126 1.00 0.00 C ATOM 214 CZ TYR A 15 8.066 1.352 -1.963 1.00 0.00 C ATOM 215 OH TYR A 15 8.934 0.934 -2.952 1.00 0.00 O ATOM 0 H TYR A 15 4.367 2.310 -1.244 1.00 0.00 H new ATOM 0 HA TYR A 15 3.292 3.126 1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.860 3.394 1.737 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.131 1.801 1.762 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.707 4.164 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.153 0.119 0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.250 3.417 -2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.702 -0.626 -1.241 1.00 0.00 H new ATOM 0 HH TYR A 15 9.607 0.335 -2.565 1.00 0.00 H new ATOM 225 N THR A 16 3.319 5.202 -0.591 1.00 0.00 N ATOM 226 CA THR A 16 3.281 6.593 -1.001 1.00 0.00 C ATOM 227 C THR A 16 2.828 7.466 0.170 1.00 0.00 C ATOM 228 O THR A 16 1.982 7.044 0.953 1.00 0.00 O ATOM 229 CB THR A 16 2.294 6.754 -2.176 1.00 0.00 C ATOM 230 OG1 THR A 16 2.336 5.579 -3.001 1.00 0.00 O ATOM 231 CG2 THR A 16 2.624 7.974 -3.025 1.00 0.00 C ATOM 0 H THR A 16 2.619 4.619 -1.051 1.00 0.00 H new ATOM 0 HA THR A 16 4.277 6.904 -1.315 1.00 0.00 H new ATOM 0 HB THR A 16 1.296 6.890 -1.759 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.615 4.970 -2.739 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.907 8.053 -3.842 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.572 8.871 -2.408 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.629 7.872 -3.433 1.00 0.00 H new ATOM 239 N PRO A 17 3.386 8.680 0.325 1.00 0.00 N ATOM 240 CA PRO A 17 3.010 9.574 1.424 1.00 0.00 C ATOM 241 C PRO A 17 1.493 9.735 1.542 1.00 0.00 C ATOM 242 O PRO A 17 0.828 10.138 0.588 1.00 0.00 O ATOM 243 CB PRO A 17 3.662 10.901 1.037 1.00 0.00 C ATOM 244 CG PRO A 17 4.834 10.515 0.203 1.00 0.00 C ATOM 245 CD PRO A 17 4.426 9.270 -0.536 1.00 0.00 C ATOM 0 HA PRO A 17 3.333 9.193 2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.971 11.535 0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.971 11.463 1.919 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.098 11.312 -0.492 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.711 10.330 0.824 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.040 9.502 -1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.267 8.590 -0.671 1.00 0.00 H new ATOM 253 N ARG A 18 0.970 9.399 2.724 1.00 0.00 N ATOM 254 CA ARG A 18 -0.458 9.474 3.021 1.00 0.00 C ATOM 255 C ARG A 18 -1.227 8.370 2.275 1.00 0.00 C ATOM 256 O ARG A 18 -2.399 8.525 1.933 1.00 0.00 O ATOM 257 CB ARG A 18 -0.996 10.868 2.675 1.00 0.00 C ATOM 258 CG ARG A 18 -2.387 11.167 3.215 1.00 0.00 C ATOM 259 CD ARG A 18 -2.402 11.185 4.737 1.00 0.00 C ATOM 260 NE ARG A 18 -3.724 11.520 5.279 1.00 0.00 N ATOM 261 CZ ARG A 18 -4.312 12.716 5.159 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.689 13.716 4.539 1.00 0.00 N ATOM 263 NH2 ARG A 18 -5.523 12.914 5.672 1.00 0.00 N ATOM 0 H ARG A 18 1.533 9.065 3.506 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.606 9.311 4.088 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.303 11.616 3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.011 10.977 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.727 12.131 2.835 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.089 10.416 2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.095 10.209 5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.671 11.909 5.096 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.230 10.791 5.782 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.756 13.574 4.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.144 14.625 4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.002 12.155 6.156 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.973 13.825 5.581 1.00 0.00 H new ATOM 277 N CYS A 19 -0.553 7.249 2.055 1.00 0.00 N ATOM 278 CA CYS A 19 -1.134 6.094 1.381 1.00 0.00 C ATOM 279 C CYS A 19 -0.475 4.821 1.897 1.00 0.00 C ATOM 280 O CYS A 19 0.721 4.806 2.193 1.00 0.00 O ATOM 281 CB CYS A 19 -0.955 6.193 -0.140 1.00 0.00 C ATOM 282 SG CYS A 19 -1.403 4.665 -1.041 1.00 0.00 S ATOM 0 H CYS A 19 0.417 7.114 2.340 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.202 6.070 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.564 7.016 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.084 6.440 -0.358 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.222 4.844 -2.316 1.00 0.00 H new ATOM 287 N SER A 20 -1.252 3.760 2.024 1.00 0.00 N ATOM 288 CA SER A 20 -0.734 2.502 2.518 1.00 0.00 C ATOM 289 C SER A 20 -1.252 1.326 1.719 1.00 0.00 C ATOM 290 O SER A 20 -2.431 1.258 1.366 1.00 0.00 O ATOM 291 CB SER A 20 -1.087 2.331 3.990 1.00 0.00 C ATOM 292 OG SER A 20 -2.170 3.173 4.359 1.00 0.00 O ATOM 0 H SER A 20 -2.245 3.747 1.791 1.00 0.00 H new ATOM 0 HA SER A 20 0.350 2.526 2.405 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.348 1.291 4.186 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.217 2.562 4.605 1.00 0.00 H new ATOM 0 HG SER A 20 -2.805 3.235 3.615 1.00 0.00 H new ATOM 298 N CYS A 21 -0.363 0.388 1.455 1.00 0.00 N ATOM 299 CA CYS A 21 -0.737 -0.803 0.725 1.00 0.00 C ATOM 300 C CYS A 21 -1.396 -1.789 1.675 1.00 0.00 C ATOM 301 O CYS A 21 -0.732 -2.614 2.304 1.00 0.00 O ATOM 302 CB CYS A 21 0.459 -1.449 0.009 1.00 0.00 C ATOM 303 SG CYS A 21 0.088 -3.106 -0.662 1.00 0.00 S ATOM 0 H CYS A 21 0.617 0.429 1.734 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.444 -0.515 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.781 -0.799 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.293 -1.525 0.706 1.00 0.00 H new ATOM 308 N SER A 22 -2.706 -1.693 1.766 1.00 0.00 N ATOM 309 CA SER A 22 -3.489 -2.553 2.604 1.00 0.00 C ATOM 310 C SER A 22 -3.844 -3.787 1.801 1.00 0.00 C ATOM 311 O SER A 22 -4.957 -3.900 1.287 1.00 0.00 O ATOM 312 CB SER A 22 -4.742 -1.810 3.052 1.00 0.00 C ATOM 313 OG SER A 22 -4.408 -0.580 3.676 1.00 0.00 O ATOM 0 H SER A 22 -3.256 -1.005 1.251 1.00 0.00 H new ATOM 0 HA SER A 22 -2.935 -2.849 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.385 -1.623 2.192 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.309 -2.431 3.745 1.00 0.00 H new ATOM 0 HG SER A 22 -5.228 -0.121 3.953 1.00 0.00 H new ATOM 319 N TYR A 23 -2.844 -4.660 1.660 1.00 0.00 N ATOM 320 CA TYR A 23 -2.935 -5.896 0.882 1.00 0.00 C ATOM 321 C TYR A 23 -4.354 -6.453 0.814 1.00 0.00 C ATOM 322 O TYR A 23 -4.958 -6.784 1.835 1.00 0.00 O ATOM 323 CB TYR A 23 -1.998 -6.948 1.483 1.00 0.00 C ATOM 324 CG TYR A 23 -1.794 -8.168 0.611 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.437 -8.037 -0.724 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.951 -9.448 1.125 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.243 -9.146 -1.523 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.759 -10.564 0.331 1.00 0.00 C ATOM 329 CZ TYR A 23 -1.405 -10.406 -0.993 1.00 0.00 C ATOM 330 OH TYR A 23 -1.207 -11.513 -1.788 1.00 0.00 O ATOM 0 H TYR A 23 -1.930 -4.524 2.092 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.638 -5.655 -0.139 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.029 -6.487 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.397 -7.266 2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.309 -7.051 -1.145 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.227 -9.574 2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.965 -9.025 -2.560 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.885 -11.553 0.745 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.360 -12.325 -1.262 1.00 0.00 H new ATOM 340 N PRO A 24 -4.902 -6.543 -0.405 1.00 0.00 N ATOM 341 CA PRO A 24 -4.218 -6.164 -1.632 1.00 0.00 C ATOM 342 C PRO A 24 -4.710 -4.845 -2.254 1.00 0.00 C ATOM 343 O PRO A 24 -4.918 -4.787 -3.466 1.00 0.00 O ATOM 344 CB PRO A 24 -4.622 -7.333 -2.526 1.00 0.00 C ATOM 345 CG PRO A 24 -6.018 -7.692 -2.081 1.00 0.00 C ATOM 346 CD PRO A 24 -6.231 -7.055 -0.719 1.00 0.00 C ATOM 0 HA PRO A 24 -3.152 -5.993 -1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.602 -7.051 -3.579 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.940 -8.175 -2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.756 -7.328 -2.796 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.137 -8.774 -2.023 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.976 -6.260 -0.754 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.573 -7.780 0.020 1.00 0.00 H new ATOM 354 N VAL A 25 -4.906 -3.787 -1.461 1.00 0.00 N ATOM 355 CA VAL A 25 -5.384 -2.517 -2.021 1.00 0.00 C ATOM 356 C VAL A 25 -4.674 -1.322 -1.392 1.00 0.00 C ATOM 357 O VAL A 25 -4.483 -1.261 -0.184 1.00 0.00 O ATOM 358 CB VAL A 25 -6.903 -2.314 -1.822 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.435 -1.256 -2.779 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.678 -3.615 -1.979 1.00 0.00 C ATOM 0 H VAL A 25 -4.746 -3.781 -0.454 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.162 -2.574 -3.087 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.051 -1.968 -0.799 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.506 -1.129 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.926 -0.310 -2.594 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.254 -1.571 -3.807 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.741 -3.425 -1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.517 -4.016 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.332 -4.336 -1.239 1.00 0.00 H new ATOM 370 N CYS A 26 -4.307 -0.370 -2.227 1.00 0.00 N ATOM 371 CA CYS A 26 -3.641 0.835 -1.792 1.00 0.00 C ATOM 372 C CYS A 26 -4.664 1.886 -1.384 1.00 0.00 C ATOM 373 O CYS A 26 -5.544 2.238 -2.173 1.00 0.00 O ATOM 374 CB CYS A 26 -2.789 1.365 -2.937 1.00 0.00 C ATOM 375 SG CYS A 26 -1.798 0.087 -3.768 1.00 0.00 S ATOM 0 H CYS A 26 -4.465 -0.414 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.012 0.611 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.439 1.841 -3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.122 2.137 -2.554 1.00 0.00 H new ATOM 380 N LYS A 27 -4.548 2.388 -0.166 1.00 0.00 N ATOM 381 CA LYS A 27 -5.467 3.397 0.330 1.00 0.00 C ATOM 382 C LYS A 27 -4.761 4.290 1.340 1.00 0.00 C ATOM 383 O LYS A 27 -5.109 5.486 1.424 1.00 0.00 O ATOM 384 CB LYS A 27 -6.703 2.724 0.956 1.00 0.00 C ATOM 385 CG LYS A 27 -7.661 3.687 1.644 1.00 0.00 C ATOM 386 CD LYS A 27 -7.350 3.821 3.128 1.00 0.00 C ATOM 387 CE LYS A 27 -7.750 5.186 3.659 1.00 0.00 C ATOM 388 NZ LYS A 27 -6.974 6.277 3.008 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.868 3.787 2.046 1.00 0.00 O ATOM 0 H LYS A 27 -3.825 2.112 0.498 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.803 4.018 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.244 2.187 0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.370 1.982 1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.598 4.666 1.169 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.685 3.336 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.877 3.045 3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.284 3.663 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.815 5.345 3.489 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.591 5.219 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.677 6.968 3.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.133 5.876 2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.569 6.750 2.298 1.00 0.00 H new