USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 25 MET CE :methyl -173:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -113:sc=-0.00348 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 6 SER OG : rot -160:sc= -3.44! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 104:sc= 0.287 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.6 K(o=-1.6,f=-3.2!) USER MOD Single : A 17 THR OG1 : rot -149:sc= -1.11 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.81 K(o=0.81,f=-4.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.592 X(o=-0.59,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -9.430 4.573 -0.384 1.00 1.00 N ATOM 31 CA CYS A 3 -8.688 4.221 0.821 1.00 1.00 C ATOM 32 C CYS A 3 -9.412 4.697 2.069 1.00 1.00 C ATOM 33 O CYS A 3 -10.476 5.312 1.995 1.00 1.00 O ATOM 34 CB CYS A 3 -7.281 4.819 0.780 1.00 1.00 C ATOM 35 SG CYS A 3 -6.289 4.307 -0.662 1.00 1.00 S ATOM 0 HA CYS A 3 -8.613 3.134 0.857 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.361 5.906 0.784 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.752 4.535 1.690 1.00 1.00 H new ATOM 40 N THR A 4 -8.821 4.399 3.216 1.00 1.00 N ATOM 41 CA THR A 4 -9.394 4.783 4.502 1.00 1.00 C ATOM 42 C THR A 4 -8.862 6.138 4.966 1.00 1.00 C ATOM 43 O THR A 4 -8.874 6.442 6.159 1.00 1.00 O ATOM 44 CB THR A 4 -9.085 3.715 5.552 1.00 1.00 C ATOM 45 OG1 THR A 4 -9.472 4.150 6.843 1.00 1.00 O ATOM 46 CG2 THR A 4 -7.618 3.344 5.611 1.00 1.00 C ATOM 0 H THR A 4 -7.940 3.890 3.285 1.00 1.00 H new ATOM 0 HA THR A 4 -10.473 4.868 4.377 1.00 1.00 H new ATOM 0 HB THR A 4 -9.655 2.837 5.247 1.00 1.00 H new ATOM 0 HG1 THR A 4 -9.025 4.997 7.050 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.466 2.582 6.375 1.00 1.00 H new ATOM 0 HG22 THR A 4 -7.302 2.955 4.643 1.00 1.00 H new ATOM 0 HG23 THR A 4 -7.029 4.227 5.857 1.00 1.00 H new ATOM 54 N GLY A 5 -8.402 6.951 4.018 1.00 1.00 N ATOM 55 CA GLY A 5 -7.877 8.266 4.349 1.00 1.00 C ATOM 56 C GLY A 5 -6.931 8.241 5.536 1.00 1.00 C ATOM 57 O GLY A 5 -6.840 9.213 6.286 1.00 1.00 O ATOM 0 H GLY A 5 -8.383 6.722 3.024 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -7.355 8.672 3.483 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -8.706 8.939 4.566 1.00 1.00 H new ATOM 61 N SER A 6 -6.227 7.126 5.708 1.00 1.00 N ATOM 62 CA SER A 6 -5.287 6.978 6.813 1.00 1.00 C ATOM 63 C SER A 6 -4.237 8.084 6.792 1.00 1.00 C ATOM 64 O SER A 6 -4.122 8.826 5.817 1.00 1.00 O ATOM 65 CB SER A 6 -4.603 5.610 6.754 1.00 1.00 C ATOM 66 OG SER A 6 -5.209 4.774 5.785 1.00 1.00 O ATOM 0 H SER A 6 -6.290 6.312 5.096 1.00 1.00 H new ATOM 0 HA SER A 6 -5.850 7.055 7.743 1.00 1.00 H new ATOM 0 HB2 SER A 6 -3.547 5.739 6.517 1.00 1.00 H new ATOM 0 HB3 SER A 6 -4.654 5.133 7.733 1.00 1.00 H new ATOM 0 HG SER A 6 -4.986 3.839 5.975 1.00 1.00 H new ATOM 72 N LYS A 7 -3.476 8.186 7.875 1.00 1.00 N ATOM 73 CA LYS A 7 -2.435 9.201 7.986 1.00 1.00 C ATOM 74 C LYS A 7 -1.049 8.565 8.061 1.00 1.00 C ATOM 75 O LYS A 7 -0.049 9.195 7.719 1.00 1.00 O ATOM 76 CB LYS A 7 -2.673 10.073 9.220 1.00 1.00 C ATOM 77 CG LYS A 7 -4.078 10.651 9.293 1.00 1.00 C ATOM 78 CD LYS A 7 -4.965 9.848 10.231 1.00 1.00 C ATOM 79 CE LYS A 7 -5.850 8.878 9.466 1.00 1.00 C ATOM 80 NZ LYS A 7 -7.212 8.783 10.060 1.00 1.00 N ATOM 0 H LYS A 7 -3.560 7.578 8.690 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.479 9.823 7.092 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.486 9.480 10.115 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -1.952 10.890 9.222 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -4.029 11.685 9.634 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.519 10.664 8.296 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -4.344 9.296 10.937 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -5.587 10.526 10.815 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.928 9.200 8.428 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -5.387 7.891 9.460 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -7.785 8.112 9.510 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -7.140 8.452 11.043 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -7.664 9.719 10.043 1.00 1.00 H new ATOM 94 N ASP A 8 -0.993 7.314 8.514 1.00 1.00 N ATOM 95 CA ASP A 8 0.276 6.605 8.635 1.00 1.00 C ATOM 96 C ASP A 8 0.205 5.228 7.980 1.00 1.00 C ATOM 97 O ASP A 8 0.864 4.288 8.424 1.00 1.00 O ATOM 98 CB ASP A 8 0.664 6.462 10.108 1.00 1.00 C ATOM 99 CG ASP A 8 2.158 6.596 10.328 1.00 1.00 C ATOM 100 OD1 ASP A 8 2.790 7.413 9.626 1.00 1.00 O ATOM 101 OD2 ASP A 8 2.695 5.884 11.202 1.00 1.00 O ATOM 0 H ASP A 8 -1.809 6.774 8.802 1.00 1.00 H new ATOM 0 HA ASP A 8 1.037 7.190 8.118 1.00 1.00 H new ATOM 0 HB2 ASP A 8 0.144 7.220 10.693 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.331 5.492 10.476 1.00 1.00 H new ATOM 106 N CYS A 9 -0.591 5.114 6.922 1.00 1.00 N ATOM 107 CA CYS A 9 -0.734 3.849 6.211 1.00 1.00 C ATOM 108 C CYS A 9 0.027 3.873 4.901 1.00 1.00 C ATOM 109 O CYS A 9 1.068 3.232 4.759 1.00 1.00 O ATOM 110 CB CYS A 9 -2.200 3.541 5.947 1.00 1.00 C ATOM 111 SG CYS A 9 -2.576 1.763 5.772 1.00 1.00 S ATOM 0 H CYS A 9 -1.145 5.880 6.539 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.316 3.066 6.844 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -2.797 3.948 6.763 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.509 4.057 5.038 1.00 1.00 H new ATOM 116 N TYR A 10 -0.500 4.622 3.949 1.00 1.00 N ATOM 117 CA TYR A 10 0.127 4.741 2.644 1.00 1.00 C ATOM 118 C TYR A 10 1.544 5.291 2.768 1.00 1.00 C ATOM 119 O TYR A 10 2.346 5.157 1.850 1.00 1.00 O ATOM 120 CB TYR A 10 -0.713 5.647 1.738 1.00 1.00 C ATOM 121 CG TYR A 10 -1.604 4.899 0.767 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.929 3.562 0.969 1.00 1.00 C ATOM 123 CD2 TYR A 10 -2.119 5.534 -0.356 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.740 2.883 0.082 1.00 1.00 C ATOM 125 CE2 TYR A 10 -2.932 4.861 -1.248 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.237 3.536 -1.025 1.00 1.00 C ATOM 127 OH TYR A 10 -4.048 2.861 -1.910 1.00 1.00 O ATOM 0 H TYR A 10 -1.362 5.158 4.055 1.00 1.00 H new ATOM 0 HA TYR A 10 0.185 3.747 2.200 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.334 6.291 2.361 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.045 6.298 1.174 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.540 3.046 1.835 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.880 6.572 -0.535 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.984 1.845 0.255 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -3.326 5.371 -2.115 1.00 1.00 H new ATOM 0 HH TYR A 10 -4.979 3.137 -1.776 1.00 1.00 H new ATOM 137 N ALA A 11 1.847 5.917 3.902 1.00 1.00 N ATOM 138 CA ALA A 11 3.176 6.481 4.119 1.00 1.00 C ATOM 139 C ALA A 11 4.228 5.397 4.336 1.00 1.00 C ATOM 140 O ALA A 11 5.070 5.160 3.468 1.00 1.00 O ATOM 141 CB ALA A 11 3.161 7.472 5.275 1.00 1.00 C ATOM 0 H ALA A 11 1.198 6.046 4.678 1.00 1.00 H new ATOM 0 HA ALA A 11 3.454 7.018 3.212 1.00 1.00 H new ATOM 0 HB1 ALA A 11 4.162 7.879 5.418 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.468 8.283 5.050 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.842 6.964 6.185 1.00 1.00 H new ATOM 147 N PRO A 12 4.200 4.715 5.497 1.00 1.00 N ATOM 148 CA PRO A 12 5.161 3.653 5.807 1.00 1.00 C ATOM 149 C PRO A 12 5.200 2.596 4.714 1.00 1.00 C ATOM 150 O PRO A 12 6.180 1.864 4.576 1.00 1.00 O ATOM 151 CB PRO A 12 4.644 3.052 7.123 1.00 1.00 C ATOM 152 CG PRO A 12 3.257 3.581 7.287 1.00 1.00 C ATOM 153 CD PRO A 12 3.237 4.910 6.590 1.00 1.00 C ATOM 0 HA PRO A 12 6.179 4.034 5.885 1.00 1.00 H new ATOM 0 HB2 PRO A 12 4.646 1.963 7.084 1.00 1.00 H new ATOM 0 HB3 PRO A 12 5.276 3.342 7.962 1.00 1.00 H new ATOM 0 HG2 PRO A 12 2.526 2.901 6.851 1.00 1.00 H new ATOM 0 HG3 PRO A 12 3.003 3.689 8.341 1.00 1.00 H new ATOM 0 HD2 PRO A 12 2.243 5.156 6.215 1.00 1.00 H new ATOM 0 HD3 PRO A 12 3.537 5.720 7.254 1.00 1.00 H new ATOM 161 N CYS A 13 4.126 2.527 3.937 1.00 1.00 N ATOM 162 CA CYS A 13 4.026 1.566 2.853 1.00 1.00 C ATOM 163 C CYS A 13 4.597 2.130 1.563 1.00 1.00 C ATOM 164 O CYS A 13 5.419 1.492 0.913 1.00 1.00 O ATOM 165 CB CYS A 13 2.577 1.170 2.642 1.00 1.00 C ATOM 166 SG CYS A 13 2.297 -0.625 2.503 1.00 1.00 S ATOM 0 H CYS A 13 3.310 3.130 4.041 1.00 1.00 H new ATOM 0 HA CYS A 13 4.608 0.686 3.128 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.984 1.554 3.472 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.209 1.653 1.737 1.00 1.00 H new ATOM 171 N ARG A 14 4.154 3.327 1.188 1.00 1.00 N ATOM 172 CA ARG A 14 4.629 3.950 -0.037 1.00 1.00 C ATOM 173 C ARG A 14 6.145 3.939 -0.088 1.00 1.00 C ATOM 174 O ARG A 14 6.740 3.795 -1.154 1.00 1.00 O ATOM 175 CB ARG A 14 4.098 5.380 -0.168 1.00 1.00 C ATOM 176 CG ARG A 14 4.643 6.128 -1.375 1.00 1.00 C ATOM 177 CD ARG A 14 3.607 7.076 -1.957 1.00 1.00 C ATOM 178 NE ARG A 14 4.089 7.739 -3.166 1.00 1.00 N ATOM 179 CZ ARG A 14 4.946 8.759 -3.161 1.00 1.00 C ATOM 180 NH1 ARG A 14 5.417 9.233 -2.015 1.00 1.00 N ATOM 181 NH2 ARG A 14 5.334 9.303 -4.305 1.00 1.00 N ATOM 0 H ARG A 14 3.473 3.878 1.711 1.00 1.00 H new ATOM 0 HA ARG A 14 4.250 3.370 -0.879 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.010 5.350 -0.232 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.349 5.935 0.736 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.531 6.691 -1.085 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.953 5.414 -2.138 1.00 1.00 H new ATOM 0 HD2 ARG A 14 2.697 6.522 -2.186 1.00 1.00 H new ATOM 0 HD3 ARG A 14 3.344 7.827 -1.212 1.00 1.00 H new ATOM 0 HE ARG A 14 3.750 7.401 -4.067 1.00 1.00 H new ATOM 0 HH11 ARG A 14 5.123 8.816 -1.132 1.00 1.00 H new ATOM 0 HH12 ARG A 14 6.073 10.014 -2.017 1.00 1.00 H new ATOM 0 HH21 ARG A 14 4.977 8.941 -5.189 1.00 1.00 H new ATOM 0 HH22 ARG A 14 5.990 10.084 -4.302 1.00 1.00 H new ATOM 195 N LYS A 15 6.768 4.065 1.073 1.00 1.00 N ATOM 196 CA LYS A 15 8.217 4.034 1.148 1.00 1.00 C ATOM 197 C LYS A 15 8.714 2.677 0.667 1.00 1.00 C ATOM 198 O LYS A 15 9.652 2.587 -0.126 1.00 1.00 O ATOM 199 CB LYS A 15 8.682 4.288 2.583 1.00 1.00 C ATOM 200 CG LYS A 15 9.348 5.640 2.778 1.00 1.00 C ATOM 201 CD LYS A 15 8.329 6.725 3.083 1.00 1.00 C ATOM 202 CE LYS A 15 8.691 8.036 2.403 1.00 1.00 C ATOM 203 NZ LYS A 15 7.591 9.035 2.503 1.00 1.00 N ATOM 0 H LYS A 15 6.296 4.189 1.969 1.00 1.00 H new ATOM 0 HA LYS A 15 8.627 4.818 0.512 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.824 4.215 3.252 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.380 3.503 2.874 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.069 5.577 3.593 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.905 5.905 1.879 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.342 6.402 2.752 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.269 6.877 4.161 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.594 8.444 2.857 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.918 7.850 1.353 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.877 9.915 2.027 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.736 8.657 2.047 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.391 9.232 3.504 1.00 1.00 H new ATOM 217 N GLN A 16 8.065 1.624 1.156 1.00 1.00 N ATOM 218 CA GLN A 16 8.417 0.260 0.785 1.00 1.00 C ATOM 219 C GLN A 16 8.033 -0.061 -0.662 1.00 1.00 C ATOM 220 O GLN A 16 8.883 -0.444 -1.466 1.00 1.00 O ATOM 221 CB GLN A 16 7.740 -0.734 1.731 1.00 1.00 C ATOM 222 CG GLN A 16 8.598 -1.945 2.058 1.00 1.00 C ATOM 223 CD GLN A 16 8.551 -3.002 0.972 1.00 1.00 C ATOM 224 OE1 GLN A 16 8.791 -2.716 -0.200 1.00 1.00 O ATOM 225 NE2 GLN A 16 8.238 -4.234 1.359 1.00 1.00 N ATOM 0 H GLN A 16 7.288 1.692 1.814 1.00 1.00 H new ATOM 0 HA GLN A 16 9.500 0.171 0.869 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.481 -0.222 2.658 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.806 -1.072 1.282 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.630 -1.626 2.205 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.262 -2.381 2.999 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.046 -4.427 2.342 1.00 1.00 H new ATOM 0 HE22 GLN A 16 8.189 -4.987 0.673 1.00 1.00 H new ATOM 234 N THR A 17 6.744 0.071 -0.979 1.00 1.00 N ATOM 235 CA THR A 17 6.247 -0.233 -2.317 1.00 1.00 C ATOM 236 C THR A 17 6.700 0.790 -3.350 1.00 1.00 C ATOM 237 O THR A 17 6.750 0.492 -4.544 1.00 1.00 O ATOM 238 CB THR A 17 4.721 -0.309 -2.310 1.00 1.00 C ATOM 239 OG1 THR A 17 4.223 -0.456 -3.627 1.00 1.00 O ATOM 240 CG2 THR A 17 4.064 0.913 -1.706 1.00 1.00 C ATOM 0 H THR A 17 6.027 0.387 -0.326 1.00 1.00 H new ATOM 0 HA THR A 17 6.666 -1.199 -2.600 1.00 1.00 H new ATOM 0 HB THR A 17 4.477 -1.175 -1.694 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.343 -0.029 -3.694 1.00 1.00 H new ATOM 0 HG21 THR A 17 2.981 0.794 -1.732 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.391 1.029 -0.673 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.346 1.797 -2.277 1.00 1.00 H new ATOM 248 N GLY A 18 7.008 1.999 -2.900 1.00 1.00 N ATOM 249 CA GLY A 18 7.423 3.030 -3.820 1.00 1.00 C ATOM 250 C GLY A 18 6.257 3.605 -4.580 1.00 1.00 C ATOM 251 O GLY A 18 5.526 4.457 -4.074 1.00 1.00 O ATOM 0 H GLY A 18 6.977 2.280 -1.920 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.927 3.826 -3.271 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.148 2.619 -4.523 1.00 1.00 H new ATOM 255 N CYS A 19 6.104 3.122 -5.796 1.00 1.00 N ATOM 256 CA CYS A 19 5.038 3.536 -6.706 1.00 1.00 C ATOM 257 C CYS A 19 3.834 4.152 -5.982 1.00 1.00 C ATOM 258 O CYS A 19 3.408 3.656 -4.939 1.00 1.00 O ATOM 259 CB CYS A 19 4.590 2.363 -7.541 1.00 1.00 C ATOM 260 SG CYS A 19 4.423 0.792 -6.629 1.00 1.00 S ATOM 0 H CYS A 19 6.725 2.417 -6.194 1.00 1.00 H new ATOM 0 HA CYS A 19 5.454 4.315 -7.345 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.630 2.606 -7.997 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.302 2.221 -8.354 1.00 1.00 H new ATOM 265 N PRO A 20 3.272 5.250 -6.526 1.00 1.00 N ATOM 266 CA PRO A 20 2.122 5.942 -5.921 1.00 1.00 C ATOM 267 C PRO A 20 0.857 5.085 -5.851 1.00 1.00 C ATOM 268 O PRO A 20 -0.116 5.467 -5.200 1.00 1.00 O ATOM 269 CB PRO A 20 1.888 7.144 -6.847 1.00 1.00 C ATOM 270 CG PRO A 20 3.152 7.299 -7.620 1.00 1.00 C ATOM 271 CD PRO A 20 3.719 5.917 -7.761 1.00 1.00 C ATOM 0 HA PRO A 20 2.334 6.207 -4.885 1.00 1.00 H new ATOM 0 HB2 PRO A 20 1.041 6.970 -7.510 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.665 8.044 -6.274 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.961 7.744 -8.596 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.849 7.956 -7.101 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.341 5.414 -8.651 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.806 5.933 -7.841 1.00 1.00 H new ATOM 279 N TYR A 21 0.859 3.939 -6.525 1.00 1.00 N ATOM 280 CA TYR A 21 -0.290 3.063 -6.537 1.00 1.00 C ATOM 281 C TYR A 21 -0.503 2.412 -5.173 1.00 1.00 C ATOM 282 O TYR A 21 0.389 2.416 -4.324 1.00 1.00 O ATOM 283 CB TYR A 21 -0.106 1.988 -7.605 1.00 1.00 C ATOM 284 CG TYR A 21 0.847 2.356 -8.725 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.776 3.597 -9.344 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.813 1.459 -9.163 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.641 3.934 -10.368 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.682 1.789 -10.185 1.00 1.00 C ATOM 289 CZ TYR A 21 2.592 3.028 -10.784 1.00 1.00 C ATOM 290 OH TYR A 21 3.455 3.359 -11.803 1.00 1.00 O ATOM 0 H TYR A 21 1.652 3.601 -7.070 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.173 3.660 -6.767 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.255 1.078 -7.125 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.079 1.756 -8.037 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.033 4.310 -9.020 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.886 0.488 -8.697 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.572 4.903 -10.840 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.428 1.080 -10.513 1.00 1.00 H new ATOM 0 HH TYR A 21 4.063 2.610 -11.973 1.00 1.00 H new ATOM 300 N GLY A 22 -1.695 1.854 -4.971 1.00 1.00 N ATOM 301 CA GLY A 22 -2.010 1.206 -3.709 1.00 1.00 C ATOM 302 C GLY A 22 -3.064 0.124 -3.848 1.00 1.00 C ATOM 303 O GLY A 22 -3.906 0.185 -4.745 1.00 1.00 O ATOM 0 H GLY A 22 -2.448 1.839 -5.659 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.102 0.770 -3.294 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.358 1.956 -2.998 1.00 1.00 H new ATOM 307 N LYS A 23 -3.035 -0.862 -2.950 1.00 1.00 N ATOM 308 CA LYS A 23 -4.012 -1.940 -2.979 1.00 1.00 C ATOM 309 C LYS A 23 -5.083 -1.706 -1.918 1.00 1.00 C ATOM 310 O LYS A 23 -5.921 -2.569 -1.659 1.00 1.00 O ATOM 311 CB LYS A 23 -3.329 -3.290 -2.750 1.00 1.00 C ATOM 312 CG LYS A 23 -3.875 -4.405 -3.626 1.00 1.00 C ATOM 313 CD LYS A 23 -3.159 -5.720 -3.364 1.00 1.00 C ATOM 314 CE LYS A 23 -3.583 -6.792 -4.355 1.00 1.00 C ATOM 315 NZ LYS A 23 -4.628 -7.690 -3.789 1.00 1.00 N ATOM 0 H LYS A 23 -2.348 -0.932 -2.199 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.484 -1.954 -3.961 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.260 -3.183 -2.936 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.443 -3.573 -1.703 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.942 -4.527 -3.439 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.764 -4.132 -4.675 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.082 -5.568 -3.429 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.373 -6.056 -2.349 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.963 -6.319 -5.261 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.714 -7.383 -4.644 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.890 -8.407 -4.496 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.258 -8.161 -2.939 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.467 -7.130 -3.537 1.00 1.00 H new ATOM 329 N CYS A 24 -5.033 -0.525 -1.304 1.00 1.00 N ATOM 330 CA CYS A 24 -5.971 -0.141 -0.259 1.00 1.00 C ATOM 331 C CYS A 24 -7.409 -0.522 -0.610 1.00 1.00 C ATOM 332 O CYS A 24 -7.895 -0.234 -1.704 1.00 1.00 O ATOM 333 CB CYS A 24 -5.849 1.367 0.000 1.00 1.00 C ATOM 334 SG CYS A 24 -6.919 2.415 -1.047 1.00 1.00 S ATOM 0 H CYS A 24 -4.339 0.191 -1.520 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.718 -0.688 0.649 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -6.086 1.562 1.046 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.812 1.665 -0.153 1.00 1.00 H new ATOM 339 N MET A 25 -8.081 -1.164 0.339 1.00 1.00 N ATOM 340 CA MET A 25 -9.465 -1.582 0.154 1.00 1.00 C ATOM 341 C MET A 25 -10.376 -0.818 1.101 1.00 1.00 C ATOM 342 O MET A 25 -9.992 -0.499 2.227 1.00 1.00 O ATOM 343 CB MET A 25 -9.604 -3.088 0.392 1.00 1.00 C ATOM 344 CG MET A 25 -9.198 -3.932 -0.805 1.00 1.00 C ATOM 345 SD MET A 25 -10.062 -5.514 -0.863 1.00 1.00 S ATOM 346 CE MET A 25 -8.980 -6.527 0.145 1.00 1.00 C ATOM 0 H MET A 25 -7.687 -1.407 1.248 1.00 1.00 H new ATOM 0 HA MET A 25 -9.759 -1.362 -0.872 1.00 1.00 H new ATOM 0 HB2 MET A 25 -8.993 -3.370 1.249 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.639 -3.313 0.651 1.00 1.00 H new ATOM 0 HG2 MET A 25 -9.401 -3.378 -1.721 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.123 -4.110 -0.771 1.00 1.00 H new ATOM 0 HE1 MET A 25 -9.311 -7.565 0.104 1.00 1.00 H new ATOM 0 HE2 MET A 25 -7.960 -6.456 -0.232 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.011 -6.177 1.177 1.00 1.00 H new ATOM 356 N ASN A 26 -11.582 -0.518 0.638 1.00 1.00 N ATOM 357 CA ASN A 26 -12.548 0.224 1.450 1.00 1.00 C ATOM 358 C ASN A 26 -12.651 -0.368 2.852 1.00 1.00 C ATOM 359 O ASN A 26 -12.963 -1.546 3.024 1.00 1.00 O ATOM 360 CB ASN A 26 -13.937 0.238 0.806 1.00 1.00 C ATOM 361 CG ASN A 26 -13.901 0.131 -0.708 1.00 1.00 C ATOM 362 OD1 ASN A 26 -13.327 -0.805 -1.263 1.00 1.00 O ATOM 363 ND2 ASN A 26 -14.516 1.096 -1.384 1.00 1.00 N ATOM 0 H ASN A 26 -11.917 -0.774 -0.291 1.00 1.00 H new ATOM 0 HA ASN A 26 -12.184 1.249 1.515 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.524 -0.588 1.207 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -14.450 1.158 1.086 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -14.524 1.079 -2.404 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -14.980 1.854 -0.883 1.00 1.00 H new ATOM 370 N ARG A 27 -12.381 0.465 3.849 1.00 1.00 N ATOM 371 CA ARG A 27 -12.433 0.048 5.247 1.00 1.00 C ATOM 372 C ARG A 27 -11.228 -0.812 5.599 1.00 1.00 C ATOM 373 O ARG A 27 -11.294 -1.662 6.487 1.00 1.00 O ATOM 374 CB ARG A 27 -13.729 -0.712 5.540 1.00 1.00 C ATOM 375 CG ARG A 27 -14.409 -0.277 6.827 1.00 1.00 C ATOM 376 CD ARG A 27 -14.514 -1.423 7.821 1.00 1.00 C ATOM 377 NE ARG A 27 -15.549 -1.185 8.824 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.851 -1.146 8.552 1.00 1.00 C ATOM 379 NH1 ARG A 27 -17.283 -1.331 7.310 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.726 -0.924 9.524 1.00 1.00 N ATOM 0 H ARG A 27 -12.121 1.442 3.715 1.00 1.00 H new ATOM 0 HA ARG A 27 -12.411 0.945 5.866 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.419 -0.571 4.708 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.511 -1.778 5.596 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.849 0.544 7.275 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -15.406 0.102 6.602 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -14.733 -2.347 7.287 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.553 -1.562 8.317 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.256 -1.040 9.790 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -16.616 -1.504 6.558 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -18.282 -1.300 7.108 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.401 -0.783 10.480 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -18.724 -0.894 9.315 1.00 1.00 H new ATOM 394 N LYS A 28 -10.124 -0.580 4.895 1.00 1.00 N ATOM 395 CA LYS A 28 -8.888 -1.329 5.129 1.00 1.00 C ATOM 396 C LYS A 28 -7.830 -0.988 4.081 1.00 1.00 C ATOM 397 O LYS A 28 -7.860 -1.506 2.967 1.00 1.00 O ATOM 398 CB LYS A 28 -9.160 -2.839 5.113 1.00 1.00 C ATOM 399 CG LYS A 28 -8.595 -3.570 6.319 1.00 1.00 C ATOM 400 CD LYS A 28 -9.271 -3.130 7.607 1.00 1.00 C ATOM 401 CE LYS A 28 -8.459 -3.528 8.828 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.516 -2.493 9.896 1.00 1.00 N ATOM 0 H LYS A 28 -10.057 0.121 4.157 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.511 -1.043 6.111 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.236 -3.006 5.069 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.733 -3.267 4.206 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -8.725 -4.644 6.188 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -7.523 -3.385 6.388 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -9.407 -2.049 7.596 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -10.264 -3.576 7.668 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -8.833 -4.474 9.219 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -7.422 -3.691 8.536 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.949 -2.803 10.711 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -8.136 -1.596 9.531 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -9.503 -2.355 10.193 1.00 1.00 H new ATOM 416 N CYS A 29 -6.897 -0.114 4.448 1.00 1.00 N ATOM 417 CA CYS A 29 -5.836 0.294 3.545 1.00 1.00 C ATOM 418 C CYS A 29 -4.858 -0.845 3.298 1.00 1.00 C ATOM 419 O CYS A 29 -4.819 -1.823 4.044 1.00 1.00 O ATOM 420 CB CYS A 29 -5.122 1.522 4.122 1.00 1.00 C ATOM 421 SG CYS A 29 -3.310 1.596 3.883 1.00 1.00 S ATOM 0 H CYS A 29 -6.858 0.324 5.368 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.271 0.558 2.581 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.562 2.414 3.676 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -5.328 1.566 5.192 1.00 1.00 H new ATOM 426 N LYS A 30 -4.067 -0.701 2.245 1.00 1.00 N ATOM 427 CA LYS A 30 -3.073 -1.707 1.886 1.00 1.00 C ATOM 428 C LYS A 30 -2.382 -1.361 0.573 1.00 1.00 C ATOM 429 O LYS A 30 -2.776 -1.826 -0.495 1.00 1.00 O ATOM 430 CB LYS A 30 -3.702 -3.103 1.801 1.00 1.00 C ATOM 431 CG LYS A 30 -5.125 -3.111 1.266 1.00 1.00 C ATOM 432 CD LYS A 30 -5.559 -4.511 0.863 1.00 1.00 C ATOM 433 CE LYS A 30 -5.649 -5.435 2.067 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.968 -5.329 2.749 1.00 1.00 N ATOM 0 H LYS A 30 -4.093 0.105 1.621 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.322 -1.714 2.676 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.081 -3.731 1.162 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.696 -3.554 2.793 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.803 -2.723 2.026 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.196 -2.445 0.406 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.528 -4.464 0.366 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.851 -4.919 0.142 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.487 -6.465 1.748 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.855 -5.191 2.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -6.839 -4.910 3.692 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.602 -4.726 2.187 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.386 -6.276 2.845 1.00 1.00 H new ATOM 448 N CYS A 31 -1.341 -0.541 0.684 1.00 1.00 N ATOM 449 CA CYS A 31 -0.532 -0.100 -0.459 1.00 1.00 C ATOM 450 C CYS A 31 -0.333 -1.189 -1.498 1.00 1.00 C ATOM 451 O CYS A 31 -0.694 -2.346 -1.310 1.00 1.00 O ATOM 452 CB CYS A 31 0.830 0.399 0.037 1.00 1.00 C ATOM 453 SG CYS A 31 1.994 -0.924 0.517 1.00 1.00 S ATOM 0 H CYS A 31 -1.028 -0.158 1.576 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.079 0.707 -0.946 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.289 1.002 -0.746 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.672 1.055 0.893 1.00 1.00 H new ATOM 458 N ASN A 32 0.219 -0.770 -2.612 1.00 1.00 N ATOM 459 CA ASN A 32 0.479 -1.644 -3.738 1.00 1.00 C ATOM 460 C ASN A 32 1.859 -2.270 -3.639 1.00 1.00 C ATOM 461 O ASN A 32 2.605 -2.025 -2.693 1.00 1.00 O ATOM 462 CB ASN A 32 0.381 -0.832 -5.011 1.00 1.00 C ATOM 463 CG ASN A 32 -0.068 -1.649 -6.207 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.728 -1.961 -7.094 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.348 -2.000 -6.237 1.00 1.00 N ATOM 0 H ASN A 32 0.504 0.197 -2.767 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.256 -2.449 -3.739 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.318 -0.010 -4.857 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.353 -0.388 -5.227 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.708 -2.550 -7.017 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.972 -1.719 -5.480 1.00 1.00 H new ATOM 472 N ARG A 33 2.190 -3.072 -4.638 1.00 1.00 N ATOM 473 CA ARG A 33 3.487 -3.732 -4.695 1.00 1.00 C ATOM 474 C ARG A 33 3.885 -4.001 -6.131 1.00 1.00 C ATOM 475 O ARG A 33 3.806 -5.126 -6.624 1.00 1.00 O ATOM 476 CB ARG A 33 3.476 -5.031 -3.886 1.00 1.00 C ATOM 477 CG ARG A 33 4.767 -5.284 -3.125 1.00 1.00 C ATOM 478 CD ARG A 33 4.985 -4.245 -2.037 1.00 1.00 C ATOM 479 NE ARG A 33 5.589 -4.824 -0.839 1.00 1.00 N ATOM 480 CZ ARG A 33 4.909 -5.516 0.072 1.00 1.00 C ATOM 481 NH1 ARG A 33 3.606 -5.719 -0.072 1.00 1.00 N ATOM 482 NH2 ARG A 33 5.537 -6.009 1.133 1.00 1.00 N ATOM 0 H ARG A 33 1.576 -3.283 -5.425 1.00 1.00 H new ATOM 0 HA ARG A 33 4.226 -3.065 -4.252 1.00 1.00 H new ATOM 0 HB2 ARG A 33 2.647 -5.002 -3.179 1.00 1.00 H new ATOM 0 HB3 ARG A 33 3.291 -5.868 -4.560 1.00 1.00 H new ATOM 0 HG2 ARG A 33 4.739 -6.278 -2.680 1.00 1.00 H new ATOM 0 HG3 ARG A 33 5.608 -5.269 -3.818 1.00 1.00 H new ATOM 0 HD2 ARG A 33 5.626 -3.450 -2.418 1.00 1.00 H new ATOM 0 HD3 ARG A 33 4.031 -3.787 -1.777 1.00 1.00 H new ATOM 0 HE ARG A 33 6.590 -4.690 -0.693 1.00 1.00 H new ATOM 0 HH11 ARG A 33 3.118 -5.344 -0.885 1.00 1.00 H new ATOM 0 HH12 ARG A 33 3.092 -6.250 0.631 1.00 1.00 H new ATOM 0 HH21 ARG A 33 6.539 -5.857 1.249 1.00 1.00 H new ATOM 0 HH22 ARG A 33 5.017 -6.540 1.832 1.00 1.00 H new ATOM 496 N CYS A 34 4.307 -2.938 -6.788 1.00 1.00 N ATOM 497 CA CYS A 34 4.721 -2.961 -8.139 1.00 1.00 C ATOM 498 C CYS A 34 6.076 -3.645 -8.303 1.00 1.00 C ATOM 499 O CYS A 34 6.822 -3.725 -7.305 1.00 1.00 O ATOM 500 CB CYS A 34 4.785 -1.513 -8.567 1.00 1.00 C ATOM 501 SG CYS A 34 5.791 -0.430 -7.499 1.00 1.00 S ATOM 502 OXT CYS A 34 6.379 -4.093 -9.429 1.00 1.00 O ATOM 0 H CYS A 34 4.365 -2.013 -6.363 1.00 1.00 H new ATOM 0 HA CYS A 34 4.028 -3.534 -8.755 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.183 -1.468 -9.581 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.770 -1.117 -8.605 1.00 1.00 H new