USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 225 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 4 THR OG1 : rot -41:sc= 0.28 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.137 K(o=0.42,f=-1.4) USER MOD Set 2.1: A 6 SER OG : rot -79:sc= 0.84 USER MOD Set 2.2: A 7 LYS NZ :NH3+ -164:sc= -0.428 (180deg=-1.63!) USER MOD Set 2.3: A 10 TYR OH : rot 180:sc= 0.805 USER MOD Set 2.4: A 21 ASN :FLIP amide:sc= 0.555 F(o=0.59,f=1.8) USER MOD Single : A 2 SER OG : rot 180:sc= -0.104 USER MOD Single : A 15 LYS NZ :NH3+ -114:sc= -2.75! (180deg=-4.45!) USER MOD Single : A 16 GLN : amide:sc= -0.467 X(o=-0.47,f=0) USER MOD Single : A 17 THR OG1 : rot 120:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0.992 (180deg=0.883) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.909 -1.273 -2.207 1.00 1.00 N ATOM 20 CA SER A 2 4.480 -2.583 -2.674 1.00 1.00 C ATOM 21 C SER A 2 6.012 -2.541 -2.710 1.00 1.00 C ATOM 22 O SER A 2 6.615 -2.015 -3.626 1.00 1.00 O ATOM 23 CB SER A 2 3.903 -2.890 -4.075 1.00 1.00 C ATOM 24 OG SER A 2 4.427 -4.163 -4.428 1.00 1.00 O ATOM 0 HA SER A 2 4.202 -3.373 -1.976 1.00 1.00 H new ATOM 0 HB2 SER A 2 2.813 -2.905 -4.056 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.199 -2.129 -4.797 1.00 1.00 H new ATOM 0 HG SER A 2 4.095 -4.419 -5.314 1.00 1.00 H new ATOM 30 N CYS A 3 6.569 -3.115 -1.677 1.00 1.00 N ATOM 31 CA CYS A 3 8.053 -3.176 -1.509 1.00 1.00 C ATOM 32 C CYS A 3 8.591 -4.620 -1.570 1.00 1.00 C ATOM 33 O CYS A 3 7.819 -5.556 -1.536 1.00 1.00 O ATOM 34 CB CYS A 3 8.340 -2.507 -0.175 1.00 1.00 C ATOM 35 SG CYS A 3 9.988 -2.725 0.505 1.00 1.00 S ATOM 0 H CYS A 3 6.044 -3.556 -0.922 1.00 1.00 H new ATOM 0 HA CYS A 3 8.564 -2.664 -2.324 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.157 -1.438 -0.285 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.620 -2.880 0.554 1.00 1.00 H new ATOM 40 N THR A 4 9.896 -4.772 -1.643 1.00 1.00 N ATOM 41 CA THR A 4 10.510 -6.142 -1.709 1.00 1.00 C ATOM 42 C THR A 4 11.310 -6.515 -0.453 1.00 1.00 C ATOM 43 O THR A 4 11.162 -7.611 0.037 1.00 1.00 O ATOM 44 CB THR A 4 11.424 -6.192 -2.955 1.00 1.00 C ATOM 45 OG1 THR A 4 10.568 -5.905 -4.055 1.00 1.00 O ATOM 46 CG2 THR A 4 11.922 -7.623 -3.239 1.00 1.00 C ATOM 0 H THR A 4 10.565 -4.002 -1.660 1.00 1.00 H new ATOM 0 HA THR A 4 9.703 -6.872 -1.773 1.00 1.00 H new ATOM 0 HB THR A 4 12.268 -5.518 -2.808 1.00 1.00 H new ATOM 0 HG1 THR A 4 9.716 -6.375 -3.938 1.00 1.00 H new ATOM 0 HG21 THR A 4 12.561 -7.617 -4.122 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.489 -7.987 -2.383 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.068 -8.277 -3.414 1.00 1.00 H new ATOM 54 N GLY A 5 12.122 -5.601 0.000 1.00 1.00 N ATOM 55 CA GLY A 5 12.952 -5.856 1.224 1.00 1.00 C ATOM 56 C GLY A 5 12.825 -4.754 2.290 1.00 1.00 C ATOM 57 O GLY A 5 12.401 -3.644 2.016 1.00 1.00 O ATOM 0 H GLY A 5 12.251 -4.682 -0.423 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.657 -6.810 1.661 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.998 -5.949 0.932 1.00 1.00 H new ATOM 61 N SER A 6 13.209 -5.097 3.493 1.00 1.00 N ATOM 62 CA SER A 6 13.144 -4.123 4.629 1.00 1.00 C ATOM 63 C SER A 6 14.041 -2.935 4.242 1.00 1.00 C ATOM 64 O SER A 6 13.679 -1.788 4.412 1.00 1.00 O ATOM 65 CB SER A 6 13.652 -4.821 5.896 1.00 1.00 C ATOM 66 OG SER A 6 13.590 -3.826 6.909 1.00 1.00 O ATOM 0 H SER A 6 13.569 -6.019 3.741 1.00 1.00 H new ATOM 0 HA SER A 6 12.131 -3.771 4.823 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.033 -5.682 6.149 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.670 -5.188 5.764 1.00 1.00 H new ATOM 0 HG SER A 6 14.361 -3.227 6.826 1.00 1.00 H new ATOM 72 N LYS A 7 15.193 -3.292 3.728 1.00 1.00 N ATOM 73 CA LYS A 7 16.220 -2.302 3.273 1.00 1.00 C ATOM 74 C LYS A 7 15.567 -1.319 2.300 1.00 1.00 C ATOM 75 O LYS A 7 15.854 -0.139 2.312 1.00 1.00 O ATOM 76 CB LYS A 7 17.366 -3.070 2.592 1.00 1.00 C ATOM 77 CG LYS A 7 18.367 -3.697 3.610 1.00 1.00 C ATOM 78 CD LYS A 7 17.728 -4.631 4.686 1.00 1.00 C ATOM 79 CE LYS A 7 17.188 -3.817 5.890 1.00 1.00 C ATOM 80 NZ LYS A 7 16.822 -4.732 7.006 1.00 1.00 N ATOM 0 H LYS A 7 15.473 -4.265 3.601 1.00 1.00 H new ATOM 0 HA LYS A 7 16.620 -1.739 4.116 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.947 -3.860 1.969 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.906 -2.394 1.929 1.00 1.00 H new ATOM 0 HG2 LYS A 7 19.114 -4.266 3.056 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.894 -2.890 4.120 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.916 -5.203 4.238 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.470 -5.350 5.034 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.943 -3.106 6.226 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.317 -3.237 5.585 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.221 -4.226 7.687 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.303 -5.550 6.628 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.686 -5.060 7.483 1.00 1.00 H new ATOM 94 N ASP A 8 14.701 -1.859 1.482 1.00 1.00 N ATOM 95 CA ASP A 8 13.980 -1.023 0.483 1.00 1.00 C ATOM 96 C ASP A 8 12.986 -0.133 1.233 1.00 1.00 C ATOM 97 O ASP A 8 12.847 1.020 0.924 1.00 1.00 O ATOM 98 CB ASP A 8 13.247 -1.924 -0.467 1.00 1.00 C ATOM 99 CG ASP A 8 14.241 -2.795 -1.257 1.00 1.00 C ATOM 100 OD1 ASP A 8 14.979 -2.217 -2.037 1.00 1.00 O ATOM 101 OD2 ASP A 8 14.208 -3.995 -1.036 1.00 1.00 O ATOM 0 H ASP A 8 14.462 -2.851 1.465 1.00 1.00 H new ATOM 0 HA ASP A 8 14.678 -0.403 -0.080 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.556 -2.560 0.086 1.00 1.00 H new ATOM 0 HB3 ASP A 8 12.649 -1.327 -1.156 1.00 1.00 H new ATOM 106 N CYS A 9 12.328 -0.720 2.204 1.00 1.00 N ATOM 107 CA CYS A 9 11.330 0.045 3.004 1.00 1.00 C ATOM 108 C CYS A 9 11.963 1.090 3.947 1.00 1.00 C ATOM 109 O CYS A 9 11.249 1.820 4.607 1.00 1.00 O ATOM 110 CB CYS A 9 10.493 -0.904 3.831 1.00 1.00 C ATOM 111 SG CYS A 9 9.120 -0.181 4.764 1.00 1.00 S ATOM 0 H CYS A 9 12.442 -1.697 2.474 1.00 1.00 H new ATOM 0 HA CYS A 9 10.718 0.585 2.281 1.00 1.00 H new ATOM 0 HB2 CYS A 9 10.088 -1.667 3.166 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.152 -1.412 4.535 1.00 1.00 H new ATOM 116 N TYR A 10 13.272 1.147 3.985 1.00 1.00 N ATOM 117 CA TYR A 10 13.975 2.130 4.868 1.00 1.00 C ATOM 118 C TYR A 10 13.842 3.586 4.413 1.00 1.00 C ATOM 119 O TYR A 10 13.801 4.476 5.240 1.00 1.00 O ATOM 120 CB TYR A 10 15.446 1.742 4.931 1.00 1.00 C ATOM 121 CG TYR A 10 15.700 0.595 5.949 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.674 -0.099 6.568 1.00 1.00 C ATOM 123 CD2 TYR A 10 17.003 0.264 6.272 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.947 -1.097 7.475 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.273 -0.724 7.181 1.00 1.00 C ATOM 126 CZ TYR A 10 16.248 -1.418 7.790 1.00 1.00 C ATOM 127 OH TYR A 10 16.518 -2.419 8.700 1.00 1.00 O ATOM 0 H TYR A 10 13.889 0.548 3.436 1.00 1.00 H new ATOM 0 HA TYR A 10 13.500 2.084 5.848 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.782 1.431 3.942 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.039 2.613 5.210 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.648 0.146 6.336 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.819 0.792 5.801 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.134 -1.633 7.943 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.298 -0.962 7.423 1.00 1.00 H new ATOM 0 HH TYR A 10 17.488 -2.514 8.803 1.00 1.00 H new ATOM 137 N ALA A 11 13.782 3.799 3.125 1.00 1.00 N ATOM 138 CA ALA A 11 13.645 5.191 2.596 1.00 1.00 C ATOM 139 C ALA A 11 12.266 5.793 2.977 1.00 1.00 C ATOM 140 O ALA A 11 12.230 6.911 3.459 1.00 1.00 O ATOM 141 CB ALA A 11 13.815 5.156 1.064 1.00 1.00 C ATOM 0 H ALA A 11 13.822 3.069 2.414 1.00 1.00 H new ATOM 0 HA ALA A 11 14.414 5.825 3.038 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.717 6.165 0.664 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.800 4.761 0.816 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.048 4.517 0.627 1.00 1.00 H new ATOM 147 N PRO A 12 11.172 5.074 2.780 1.00 1.00 N ATOM 148 CA PRO A 12 9.810 5.564 3.120 1.00 1.00 C ATOM 149 C PRO A 12 9.772 5.537 4.644 1.00 1.00 C ATOM 150 O PRO A 12 9.332 6.489 5.246 1.00 1.00 O ATOM 151 CB PRO A 12 8.856 4.580 2.445 1.00 1.00 C ATOM 152 CG PRO A 12 9.637 3.269 2.557 1.00 1.00 C ATOM 153 CD PRO A 12 11.090 3.694 2.227 1.00 1.00 C ATOM 0 HA PRO A 12 9.540 6.566 2.787 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.893 4.528 2.954 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.655 4.850 1.408 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.560 2.838 3.555 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.268 2.519 1.857 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.819 3.030 2.691 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.281 3.678 1.154 1.00 1.00 H new ATOM 161 N CYS A 13 10.226 4.440 5.209 1.00 1.00 N ATOM 162 CA CYS A 13 10.259 4.291 6.720 1.00 1.00 C ATOM 163 C CYS A 13 10.748 5.586 7.377 1.00 1.00 C ATOM 164 O CYS A 13 10.120 6.184 8.231 1.00 1.00 O ATOM 165 CB CYS A 13 11.212 3.163 7.068 1.00 1.00 C ATOM 166 SG CYS A 13 12.021 3.037 8.682 1.00 1.00 S ATOM 0 H CYS A 13 10.579 3.633 4.694 1.00 1.00 H new ATOM 0 HA CYS A 13 9.255 4.074 7.085 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.662 2.234 6.921 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.006 3.184 6.322 1.00 1.00 H new ATOM 171 N ARG A 14 11.915 5.922 6.899 1.00 1.00 N ATOM 172 CA ARG A 14 12.647 7.142 7.342 1.00 1.00 C ATOM 173 C ARG A 14 11.807 8.392 7.072 1.00 1.00 C ATOM 174 O ARG A 14 11.465 9.117 7.985 1.00 1.00 O ATOM 175 CB ARG A 14 13.966 7.195 6.592 1.00 1.00 C ATOM 176 CG ARG A 14 14.783 8.382 6.948 1.00 1.00 C ATOM 177 CD ARG A 14 16.131 8.349 6.208 1.00 1.00 C ATOM 178 NE ARG A 14 16.899 9.571 6.599 1.00 1.00 N ATOM 179 CZ ARG A 14 18.052 9.451 7.196 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.076 9.258 8.487 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.144 9.530 6.485 1.00 1.00 N ATOM 0 H ARG A 14 12.409 5.378 6.192 1.00 1.00 H new ATOM 0 HA ARG A 14 12.837 7.105 8.415 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.536 6.290 6.804 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.769 7.203 5.520 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.243 9.293 6.691 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.953 8.405 8.024 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.688 7.449 6.469 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.974 8.326 5.130 1.00 1.00 H new ATOM 0 HE ARG A 14 16.521 10.497 6.399 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.202 9.203 9.011 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.968 9.162 8.972 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.087 9.683 5.478 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.054 9.438 6.936 1.00 1.00 H new ATOM 195 N LYS A 15 11.511 8.589 5.810 1.00 1.00 N ATOM 196 CA LYS A 15 10.696 9.761 5.357 1.00 1.00 C ATOM 197 C LYS A 15 9.443 9.977 6.230 1.00 1.00 C ATOM 198 O LYS A 15 9.099 11.089 6.582 1.00 1.00 O ATOM 199 CB LYS A 15 10.282 9.519 3.885 1.00 1.00 C ATOM 200 CG LYS A 15 9.701 10.804 3.232 1.00 1.00 C ATOM 201 CD LYS A 15 10.774 11.673 2.499 1.00 1.00 C ATOM 202 CE LYS A 15 11.920 12.172 3.414 1.00 1.00 C ATOM 203 NZ LYS A 15 12.904 11.084 3.693 1.00 1.00 N ATOM 0 H LYS A 15 11.808 7.970 5.056 1.00 1.00 H new ATOM 0 HA LYS A 15 11.301 10.663 5.450 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.147 9.180 3.315 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.540 8.722 3.842 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.926 10.521 2.520 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.221 11.408 4.002 1.00 1.00 H new ATOM 0 HD2 LYS A 15 11.203 11.090 1.684 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.282 12.535 2.049 1.00 1.00 H new ATOM 0 HE2 LYS A 15 12.428 13.012 2.939 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.505 12.540 4.353 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.875 10.841 4.704 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 12.663 10.245 3.128 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 13.860 11.408 3.442 1.00 1.00 H new ATOM 217 N GLN A 16 8.815 8.875 6.540 1.00 1.00 N ATOM 218 CA GLN A 16 7.578 8.852 7.366 1.00 1.00 C ATOM 219 C GLN A 16 7.819 9.194 8.835 1.00 1.00 C ATOM 220 O GLN A 16 7.412 10.229 9.327 1.00 1.00 O ATOM 221 CB GLN A 16 6.948 7.433 7.273 1.00 1.00 C ATOM 222 CG GLN A 16 5.597 7.375 8.020 1.00 1.00 C ATOM 223 CD GLN A 16 5.072 5.931 7.977 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.760 5.397 6.932 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.964 5.268 9.098 1.00 1.00 N ATOM 0 H GLN A 16 9.126 7.951 6.239 1.00 1.00 H new ATOM 0 HA GLN A 16 6.912 9.619 6.971 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.801 7.165 6.227 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.633 6.699 7.697 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.722 7.701 9.053 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.879 8.052 7.556 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.224 5.711 9.979 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.619 4.308 9.092 1.00 1.00 H new ATOM 234 N THR A 17 8.492 8.269 9.467 1.00 1.00 N ATOM 235 CA THR A 17 8.841 8.356 10.898 1.00 1.00 C ATOM 236 C THR A 17 10.311 8.103 11.251 1.00 1.00 C ATOM 237 O THR A 17 10.919 8.907 11.933 1.00 1.00 O ATOM 238 CB THR A 17 7.878 7.355 11.602 1.00 1.00 C ATOM 239 OG1 THR A 17 8.389 7.120 12.909 1.00 1.00 O ATOM 240 CG2 THR A 17 7.853 5.975 10.881 1.00 1.00 C ATOM 0 H THR A 17 8.826 7.417 9.016 1.00 1.00 H new ATOM 0 HA THR A 17 8.718 9.384 11.239 1.00 1.00 H new ATOM 0 HB THR A 17 6.875 7.781 11.598 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.723 7.393 13.574 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.170 5.304 11.402 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.517 6.108 9.853 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.855 5.545 10.883 1.00 1.00 H new ATOM 248 N GLY A 18 10.837 6.997 10.784 1.00 1.00 N ATOM 249 CA GLY A 18 12.259 6.645 11.076 1.00 1.00 C ATOM 250 C GLY A 18 12.198 5.399 11.955 1.00 1.00 C ATOM 251 O GLY A 18 12.492 5.443 13.134 1.00 1.00 O ATOM 0 H GLY A 18 10.337 6.319 10.209 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.812 6.450 10.157 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.768 7.462 11.588 1.00 1.00 H new ATOM 255 N CYS A 19 11.810 4.322 11.325 1.00 1.00 N ATOM 256 CA CYS A 19 11.686 3.009 12.020 1.00 1.00 C ATOM 257 C CYS A 19 13.063 2.307 12.026 1.00 1.00 C ATOM 258 O CYS A 19 13.843 2.515 11.118 1.00 1.00 O ATOM 259 CB CYS A 19 10.653 2.166 11.255 1.00 1.00 C ATOM 260 SG CYS A 19 11.203 1.477 9.672 1.00 1.00 S ATOM 0 H CYS A 19 11.568 4.298 10.334 1.00 1.00 H new ATOM 0 HA CYS A 19 11.361 3.140 13.052 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.338 1.343 11.897 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.773 2.783 11.074 1.00 1.00 H new ATOM 265 N PRO A 20 13.338 1.499 13.028 1.00 1.00 N ATOM 266 CA PRO A 20 14.570 0.658 13.068 1.00 1.00 C ATOM 267 C PRO A 20 14.558 -0.340 11.913 1.00 1.00 C ATOM 268 O PRO A 20 15.424 -0.320 11.059 1.00 1.00 O ATOM 269 CB PRO A 20 14.538 0.025 14.470 1.00 1.00 C ATOM 270 CG PRO A 20 13.023 -0.021 14.801 1.00 1.00 C ATOM 271 CD PRO A 20 12.491 1.295 14.239 1.00 1.00 C ATOM 0 HA PRO A 20 15.502 1.205 12.929 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.982 -0.971 14.473 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.091 0.623 15.195 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.538 -0.880 14.338 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.850 -0.098 15.874 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.433 1.229 13.987 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.599 2.113 14.951 1.00 1.00 H new ATOM 279 N ASN A 21 13.566 -1.190 11.940 1.00 1.00 N ATOM 280 CA ASN A 21 13.384 -2.237 10.910 1.00 1.00 C ATOM 281 C ASN A 21 11.945 -2.158 10.403 1.00 1.00 C ATOM 282 O ASN A 21 11.077 -1.645 11.081 1.00 1.00 O ATOM 283 CB ASN A 21 13.660 -3.612 11.538 1.00 1.00 C ATOM 284 CG ASN A 21 15.106 -3.644 12.053 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.317 -3.790 13.331 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.050 -3.537 11.298 1.00 1.00 N flip ATOM 0 H ASN A 21 12.850 -1.195 12.666 1.00 1.00 H new ATOM 0 HA ASN A 21 14.073 -2.091 10.078 1.00 1.00 H new ATOM 0 HB2 ASN A 21 12.965 -3.799 12.356 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.505 -4.400 10.802 1.00 1.00 H new ATOM 0 HD21 ASN A 21 15.892 -3.423 10.297 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.002 -3.562 11.665 1.00 1.00 H new ATOM 293 N ALA A 22 11.738 -2.674 9.220 1.00 1.00 N ATOM 294 CA ALA A 22 10.375 -2.666 8.601 1.00 1.00 C ATOM 295 C ALA A 22 10.045 -4.060 8.056 1.00 1.00 C ATOM 296 O ALA A 22 10.940 -4.867 7.887 1.00 1.00 O ATOM 297 CB ALA A 22 10.384 -1.627 7.477 1.00 1.00 C ATOM 0 H ALA A 22 12.463 -3.106 8.648 1.00 1.00 H new ATOM 0 HA ALA A 22 9.613 -2.409 9.337 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.403 -1.595 7.003 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.619 -0.646 7.890 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.136 -1.899 6.736 1.00 1.00 H new ATOM 303 N LYS A 23 8.780 -4.306 7.792 1.00 1.00 N ATOM 304 CA LYS A 23 8.385 -5.648 7.247 1.00 1.00 C ATOM 305 C LYS A 23 7.766 -5.307 5.885 1.00 1.00 C ATOM 306 O LYS A 23 6.588 -5.052 5.731 1.00 1.00 O ATOM 307 CB LYS A 23 7.331 -6.356 8.155 1.00 1.00 C ATOM 308 CG LYS A 23 7.409 -7.911 8.018 1.00 1.00 C ATOM 309 CD LYS A 23 7.410 -8.417 6.553 1.00 1.00 C ATOM 310 CE LYS A 23 8.826 -8.775 6.057 1.00 1.00 C ATOM 311 NZ LYS A 23 8.755 -9.239 4.643 1.00 1.00 N ATOM 0 H LYS A 23 8.014 -3.646 7.928 1.00 1.00 H new ATOM 0 HA LYS A 23 9.230 -6.334 7.188 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.496 -6.073 9.195 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.331 -6.016 7.887 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.313 -8.264 8.514 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.563 -8.354 8.544 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.767 -9.294 6.474 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.984 -7.650 5.906 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.480 -7.906 6.133 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.257 -9.555 6.685 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 9.668 -9.654 4.368 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.007 -9.955 4.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.541 -8.432 4.023 1.00 1.00 H new ATOM 325 N CYS A 24 8.649 -5.326 4.930 1.00 1.00 N ATOM 326 CA CYS A 24 8.319 -5.025 3.510 1.00 1.00 C ATOM 327 C CYS A 24 7.644 -6.189 2.759 1.00 1.00 C ATOM 328 O CYS A 24 8.219 -7.254 2.635 1.00 1.00 O ATOM 329 CB CYS A 24 9.647 -4.631 2.884 1.00 1.00 C ATOM 330 SG CYS A 24 9.820 -4.647 1.092 1.00 1.00 S ATOM 0 H CYS A 24 9.632 -5.549 5.084 1.00 1.00 H new ATOM 0 HA CYS A 24 7.573 -4.233 3.448 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.884 -3.624 3.226 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.410 -5.294 3.292 1.00 1.00 H new ATOM 335 N ILE A 25 6.439 -5.943 2.284 1.00 1.00 N ATOM 336 CA ILE A 25 5.655 -6.962 1.532 1.00 1.00 C ATOM 337 C ILE A 25 5.478 -6.408 0.097 1.00 1.00 C ATOM 338 O ILE A 25 5.423 -5.201 -0.060 1.00 1.00 O ATOM 339 CB ILE A 25 4.241 -7.164 2.175 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.218 -6.952 3.731 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.743 -8.587 1.835 1.00 1.00 C ATOM 342 CD1 ILE A 25 5.004 -8.014 4.497 1.00 1.00 C ATOM 0 H ILE A 25 5.961 -5.049 2.395 1.00 1.00 H new ATOM 0 HA ILE A 25 6.171 -7.922 1.544 1.00 1.00 H new ATOM 0 HB ILE A 25 3.584 -6.401 1.757 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.628 -5.969 3.963 1.00 1.00 H new ATOM 0 HG13 ILE A 25 3.184 -6.956 4.076 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.759 -8.743 2.276 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.678 -8.701 0.753 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.441 -9.322 2.236 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.947 -7.808 5.566 1.00 1.00 H new ATOM 0 HD12 ILE A 25 4.580 -8.997 4.294 1.00 1.00 H new ATOM 0 HD13 ILE A 25 6.046 -7.995 4.179 1.00 1.00 H new ATOM 354 N ASN A 26 5.367 -7.289 -0.860 1.00 1.00 N ATOM 355 CA ASN A 26 5.195 -6.874 -2.298 1.00 1.00 C ATOM 356 C ASN A 26 3.749 -6.476 -2.633 1.00 1.00 C ATOM 357 O ASN A 26 3.211 -6.745 -3.690 1.00 1.00 O ATOM 358 CB ASN A 26 5.657 -8.048 -3.188 1.00 1.00 C ATOM 359 CG ASN A 26 7.165 -8.264 -3.015 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.976 -7.475 -3.464 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.590 -9.313 -2.366 1.00 1.00 N ATOM 0 H ASN A 26 5.388 -8.298 -0.711 1.00 1.00 H new ATOM 0 HA ASN A 26 5.799 -5.985 -2.481 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.116 -8.956 -2.919 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.427 -7.838 -4.233 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.591 -9.464 -2.240 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.921 -9.982 -1.985 1.00 1.00 H new ATOM 368 N LYS A 27 3.202 -5.824 -1.651 1.00 1.00 N ATOM 369 CA LYS A 27 1.831 -5.282 -1.618 1.00 1.00 C ATOM 370 C LYS A 27 1.982 -3.895 -0.975 1.00 1.00 C ATOM 371 O LYS A 27 1.523 -2.892 -1.487 1.00 1.00 O ATOM 372 CB LYS A 27 0.936 -6.177 -0.740 1.00 1.00 C ATOM 373 CG LYS A 27 0.790 -7.624 -1.298 1.00 1.00 C ATOM 374 CD LYS A 27 -0.344 -7.763 -2.338 1.00 1.00 C ATOM 375 CE LYS A 27 -0.138 -6.871 -3.570 1.00 1.00 C ATOM 376 NZ LYS A 27 -1.174 -7.178 -4.595 1.00 1.00 N ATOM 0 H LYS A 27 3.712 -5.632 -0.789 1.00 1.00 H new ATOM 0 HA LYS A 27 1.374 -5.235 -2.606 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.352 -6.222 0.267 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.052 -5.724 -0.657 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.732 -7.927 -1.754 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.602 -8.308 -0.471 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.413 -8.803 -2.656 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.294 -7.510 -1.868 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.197 -5.821 -3.284 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.857 -7.033 -3.985 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.030 -6.571 -5.427 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.098 -8.176 -4.877 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.119 -7.002 -4.197 1.00 1.00 H new ATOM 390 N SER A 28 2.645 -3.924 0.144 1.00 1.00 N ATOM 391 CA SER A 28 2.922 -2.712 0.967 1.00 1.00 C ATOM 392 C SER A 28 3.904 -3.123 2.054 1.00 1.00 C ATOM 393 O SER A 28 4.179 -4.289 2.235 1.00 1.00 O ATOM 394 CB SER A 28 1.604 -2.200 1.596 1.00 1.00 C ATOM 395 OG SER A 28 1.087 -3.294 2.343 1.00 1.00 O ATOM 0 H SER A 28 3.026 -4.782 0.542 1.00 1.00 H new ATOM 0 HA SER A 28 3.340 -1.909 0.360 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.785 -1.338 2.238 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.900 -1.883 0.827 1.00 1.00 H new ATOM 0 HG SER A 28 0.246 -3.030 2.771 1.00 1.00 H new ATOM 401 N CYS A 29 4.409 -2.148 2.753 1.00 1.00 N ATOM 402 CA CYS A 29 5.364 -2.431 3.842 1.00 1.00 C ATOM 403 C CYS A 29 4.769 -2.113 5.206 1.00 1.00 C ATOM 404 O CYS A 29 3.737 -1.480 5.323 1.00 1.00 O ATOM 405 CB CYS A 29 6.615 -1.620 3.643 1.00 1.00 C ATOM 406 SG CYS A 29 7.839 -1.724 4.973 1.00 1.00 S ATOM 0 H CYS A 29 4.196 -1.161 2.611 1.00 1.00 H new ATOM 0 HA CYS A 29 5.598 -3.495 3.812 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.088 -1.938 2.714 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.332 -0.575 3.516 1.00 1.00 H new ATOM 411 N LYS A 30 5.478 -2.587 6.195 1.00 1.00 N ATOM 412 CA LYS A 30 5.087 -2.398 7.622 1.00 1.00 C ATOM 413 C LYS A 30 6.161 -1.563 8.325 1.00 1.00 C ATOM 414 O LYS A 30 7.339 -1.755 8.093 1.00 1.00 O ATOM 415 CB LYS A 30 4.975 -3.783 8.250 1.00 1.00 C ATOM 416 CG LYS A 30 4.790 -3.773 9.785 1.00 1.00 C ATOM 417 CD LYS A 30 3.506 -3.034 10.232 1.00 1.00 C ATOM 418 CE LYS A 30 2.267 -3.827 9.787 1.00 1.00 C ATOM 419 NZ LYS A 30 1.029 -3.113 10.212 1.00 1.00 N ATOM 0 H LYS A 30 6.341 -3.115 6.067 1.00 1.00 H new ATOM 0 HA LYS A 30 4.135 -1.874 7.714 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.133 -4.307 7.798 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.872 -4.353 8.008 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.757 -4.800 10.149 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.656 -3.299 10.247 1.00 1.00 H new ATOM 0 HD2 LYS A 30 3.503 -2.914 11.315 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.483 -2.033 9.801 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.273 -3.950 8.704 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.288 -4.826 10.222 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.194 -3.654 9.908 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.022 -3.017 11.248 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.006 -2.169 9.777 1.00 1.00 H new ATOM 433 N CYS A 31 5.695 -0.677 9.163 1.00 1.00 N ATOM 434 CA CYS A 31 6.595 0.212 9.940 1.00 1.00 C ATOM 435 C CYS A 31 6.553 -0.134 11.423 1.00 1.00 C ATOM 436 O CYS A 31 5.574 -0.668 11.907 1.00 1.00 O ATOM 437 CB CYS A 31 6.138 1.672 9.782 1.00 1.00 C ATOM 438 SG CYS A 31 6.695 2.788 11.094 1.00 1.00 S ATOM 0 H CYS A 31 4.702 -0.532 9.343 1.00 1.00 H new ATOM 0 HA CYS A 31 7.608 0.078 9.562 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.499 2.050 8.825 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.049 1.695 9.743 1.00 1.00 H new ATOM 443 N TYR A 32 7.633 0.167 12.092 1.00 1.00 N ATOM 444 CA TYR A 32 7.809 -0.062 13.510 1.00 1.00 C ATOM 445 C TYR A 32 7.740 1.297 14.124 1.00 1.00 C ATOM 446 O TYR A 32 6.711 1.662 14.657 1.00 1.00 O ATOM 447 CB TYR A 32 9.134 -0.765 13.516 1.00 1.00 C ATOM 448 CG TYR A 32 9.051 -2.311 13.546 1.00 1.00 C ATOM 449 CD1 TYR A 32 7.861 -3.001 13.348 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.203 -3.042 13.760 1.00 1.00 C ATOM 451 CE1 TYR A 32 7.829 -4.377 13.364 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.170 -4.422 13.776 1.00 1.00 C ATOM 453 CZ TYR A 32 8.981 -5.100 13.577 1.00 1.00 C ATOM 454 OH TYR A 32 8.949 -6.480 13.591 1.00 1.00 O ATOM 0 H TYR A 32 8.448 0.595 11.652 1.00 1.00 H new ATOM 0 HA TYR A 32 7.094 -0.661 14.074 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.693 -0.463 12.631 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.703 -0.429 14.383 1.00 1.00 H new ATOM 0 HD1 TYR A 32 6.948 -2.449 13.179 1.00 1.00 H new ATOM 0 HD2 TYR A 32 11.140 -2.528 13.917 1.00 1.00 H new ATOM 0 HE1 TYR A 32 6.893 -4.893 13.208 1.00 1.00 H new ATOM 0 HE2 TYR A 32 11.081 -4.977 13.945 1.00 1.00 H new ATOM 0 HH TYR A 32 9.851 -6.827 13.753 1.00 1.00 H new ATOM 464 N GLY A 33 8.836 1.988 14.025 1.00 1.00 N ATOM 465 CA GLY A 33 8.999 3.352 14.536 1.00 1.00 C ATOM 466 C GLY A 33 7.705 4.079 14.920 1.00 1.00 C ATOM 467 O GLY A 33 7.397 4.263 16.081 1.00 1.00 O ATOM 0 H GLY A 33 9.677 1.624 13.576 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.647 3.317 15.411 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.516 3.944 13.780 1.00 1.00 H new ATOM 471 N CYS A 34 7.021 4.451 13.861 1.00 1.00 N ATOM 472 CA CYS A 34 5.708 5.175 13.883 1.00 1.00 C ATOM 473 C CYS A 34 4.942 5.099 15.215 1.00 1.00 C ATOM 474 O CYS A 34 4.661 6.095 15.849 1.00 1.00 O ATOM 475 CB CYS A 34 4.877 4.582 12.719 1.00 1.00 C ATOM 476 SG CYS A 34 5.165 2.820 12.415 1.00 1.00 S ATOM 0 H CYS A 34 7.350 4.265 12.913 1.00 1.00 H new ATOM 0 HA CYS A 34 5.894 6.243 13.767 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.819 4.733 12.931 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.103 5.137 11.808 1.00 1.00 H new