USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 6 SER OG : rot 160:sc= 0.017 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -121:sc= -2.16! (180deg=-4.25!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ 150:sc= 1.31 (180deg=0.0552) USER MOD Set 2.2: A 10 TYR OH : rot 30:sc= 0.926 USER MOD Set 2.3: A 21 ASN :FLIP amide:sc= 0.836 F(o=1.8,f=3.1) USER MOD Single : A 1 VAL N :NH3+ 134:sc=-0.00521 (180deg=-0.219) USER MOD Single : A 2 SER OG : rot 180:sc= -0.199 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.32) USER MOD Single : A 17 THR OG1 : rot 170:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.111) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0.766 (180deg=-0.998!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.894 0.528 -1.272 1.00 1.00 N ATOM 2 CA VAL A 1 3.283 0.964 -1.595 1.00 1.00 C ATOM 3 C VAL A 1 4.175 -0.277 -1.676 1.00 1.00 C ATOM 4 O VAL A 1 5.121 -0.460 -0.929 1.00 1.00 O ATOM 5 CB VAL A 1 3.745 1.977 -0.476 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.732 1.350 0.929 1.00 1.00 C ATOM 7 CG2 VAL A 1 5.149 2.552 -0.791 1.00 1.00 C ATOM 0 H1 VAL A 1 1.506 1.133 -0.520 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.299 0.607 -2.121 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.907 -0.461 -0.949 1.00 1.00 H new ATOM 0 HA VAL A 1 3.345 1.473 -2.557 1.00 1.00 H new ATOM 0 HB VAL A 1 3.019 2.790 -0.477 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.058 2.089 1.660 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.721 1.021 1.171 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.407 0.495 0.952 1.00 1.00 H new ATOM 0 HG21 VAL A 1 5.443 3.247 -0.004 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.872 1.738 -0.845 1.00 1.00 H new ATOM 0 HG23 VAL A 1 5.122 3.076 -1.746 1.00 1.00 H new ATOM 19 N SER A 2 3.813 -1.117 -2.618 1.00 1.00 N ATOM 20 CA SER A 2 4.536 -2.405 -2.879 1.00 1.00 C ATOM 21 C SER A 2 6.049 -2.269 -2.750 1.00 1.00 C ATOM 22 O SER A 2 6.650 -1.458 -3.427 1.00 1.00 O ATOM 23 CB SER A 2 4.188 -2.889 -4.293 1.00 1.00 C ATOM 24 OG SER A 2 2.780 -3.071 -4.269 1.00 1.00 O ATOM 0 H SER A 2 3.019 -0.957 -3.238 1.00 1.00 H new ATOM 0 HA SER A 2 4.214 -3.124 -2.126 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.481 -2.158 -5.046 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.705 -3.818 -4.533 1.00 1.00 H new ATOM 0 HG SER A 2 2.475 -3.382 -5.147 1.00 1.00 H new ATOM 30 N CYS A 3 6.609 -3.074 -1.880 1.00 1.00 N ATOM 31 CA CYS A 3 8.097 -3.023 -1.676 1.00 1.00 C ATOM 32 C CYS A 3 8.694 -4.401 -1.977 1.00 1.00 C ATOM 33 O CYS A 3 7.976 -5.288 -2.397 1.00 1.00 O ATOM 34 CB CYS A 3 8.356 -2.608 -0.228 1.00 1.00 C ATOM 35 SG CYS A 3 7.510 -3.637 0.968 1.00 1.00 S ATOM 0 H CYS A 3 6.111 -3.756 -1.308 1.00 1.00 H new ATOM 0 HA CYS A 3 8.566 -2.302 -2.346 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.428 -2.644 -0.034 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.042 -1.573 -0.093 1.00 1.00 H new ATOM 40 N THR A 4 9.978 -4.557 -1.762 1.00 1.00 N ATOM 41 CA THR A 4 10.625 -5.882 -2.037 1.00 1.00 C ATOM 42 C THR A 4 11.188 -6.498 -0.756 1.00 1.00 C ATOM 43 O THR A 4 10.988 -7.670 -0.498 1.00 1.00 O ATOM 44 CB THR A 4 11.753 -5.661 -3.069 1.00 1.00 C ATOM 45 OG1 THR A 4 11.114 -5.095 -4.207 1.00 1.00 O ATOM 46 CG2 THR A 4 12.317 -6.999 -3.587 1.00 1.00 C ATOM 0 H THR A 4 10.603 -3.832 -1.411 1.00 1.00 H new ATOM 0 HA THR A 4 9.882 -6.576 -2.430 1.00 1.00 H new ATOM 0 HB THR A 4 12.544 -5.065 -2.614 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.780 -4.927 -4.906 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.108 -6.804 -4.311 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.722 -7.571 -2.752 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.520 -7.569 -4.065 1.00 1.00 H new ATOM 54 N GLY A 5 11.874 -5.685 0.000 1.00 1.00 N ATOM 55 CA GLY A 5 12.481 -6.155 1.269 1.00 1.00 C ATOM 56 C GLY A 5 12.487 -5.058 2.334 1.00 1.00 C ATOM 57 O GLY A 5 12.054 -3.945 2.096 1.00 1.00 O ATOM 0 H GLY A 5 12.040 -4.702 -0.215 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.928 -7.018 1.639 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.502 -6.487 1.083 1.00 1.00 H new ATOM 61 N SER A 6 12.989 -5.425 3.489 1.00 1.00 N ATOM 62 CA SER A 6 13.076 -4.466 4.632 1.00 1.00 C ATOM 63 C SER A 6 13.841 -3.245 4.108 1.00 1.00 C ATOM 64 O SER A 6 13.345 -2.141 4.151 1.00 1.00 O ATOM 65 CB SER A 6 13.831 -5.139 5.789 1.00 1.00 C ATOM 66 OG SER A 6 12.983 -6.215 6.162 1.00 1.00 O ATOM 0 H SER A 6 13.346 -6.359 3.689 1.00 1.00 H new ATOM 0 HA SER A 6 12.096 -4.168 5.004 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.813 -5.493 5.475 1.00 1.00 H new ATOM 0 HB3 SER A 6 13.991 -4.449 6.618 1.00 1.00 H new ATOM 0 HG SER A 6 13.501 -6.883 6.658 1.00 1.00 H new ATOM 72 N LYS A 7 15.031 -3.508 3.626 1.00 1.00 N ATOM 73 CA LYS A 7 15.939 -2.455 3.056 1.00 1.00 C ATOM 74 C LYS A 7 15.156 -1.480 2.157 1.00 1.00 C ATOM 75 O LYS A 7 15.405 -0.291 2.148 1.00 1.00 O ATOM 76 CB LYS A 7 17.046 -3.132 2.225 1.00 1.00 C ATOM 77 CG LYS A 7 17.764 -4.301 2.967 1.00 1.00 C ATOM 78 CD LYS A 7 18.470 -3.887 4.290 1.00 1.00 C ATOM 79 CE LYS A 7 17.492 -3.838 5.488 1.00 1.00 C ATOM 80 NZ LYS A 7 18.266 -3.660 6.748 1.00 1.00 N ATOM 0 H LYS A 7 15.428 -4.447 3.603 1.00 1.00 H new ATOM 0 HA LYS A 7 16.376 -1.893 3.881 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.612 -3.513 1.301 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.786 -2.383 1.944 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.032 -5.078 3.188 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.503 -4.740 2.297 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.272 -4.593 4.507 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.933 -2.908 4.161 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.786 -3.017 5.362 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.908 -4.757 5.533 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 17.689 -3.139 7.439 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.515 -4.592 7.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.135 -3.125 6.549 1.00 1.00 H new ATOM 94 N ASP A 8 14.227 -2.035 1.421 1.00 1.00 N ATOM 95 CA ASP A 8 13.381 -1.220 0.496 1.00 1.00 C ATOM 96 C ASP A 8 12.440 -0.355 1.346 1.00 1.00 C ATOM 97 O ASP A 8 12.275 0.810 1.104 1.00 1.00 O ATOM 98 CB ASP A 8 12.567 -2.167 -0.383 1.00 1.00 C ATOM 99 CG ASP A 8 11.995 -1.401 -1.588 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.803 -1.000 -2.410 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.785 -1.254 -1.623 1.00 1.00 O ATOM 0 H ASP A 8 14.016 -3.033 1.422 1.00 1.00 H new ATOM 0 HA ASP A 8 13.997 -0.581 -0.137 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.196 -2.988 -0.728 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.756 -2.608 0.197 1.00 1.00 H new ATOM 106 N CYS A 9 11.862 -1.004 2.323 1.00 1.00 N ATOM 107 CA CYS A 9 10.907 -0.326 3.262 1.00 1.00 C ATOM 108 C CYS A 9 11.601 0.667 4.221 1.00 1.00 C ATOM 109 O CYS A 9 10.934 1.387 4.941 1.00 1.00 O ATOM 110 CB CYS A 9 10.181 -1.449 4.026 1.00 1.00 C ATOM 111 SG CYS A 9 8.852 -1.055 5.190 1.00 1.00 S ATOM 0 H CYS A 9 12.012 -1.994 2.516 1.00 1.00 H new ATOM 0 HA CYS A 9 10.205 0.290 2.700 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.766 -2.129 3.282 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.939 -2.005 4.578 1.00 1.00 H new ATOM 116 N TYR A 10 12.915 0.700 4.204 1.00 1.00 N ATOM 117 CA TYR A 10 13.704 1.640 5.075 1.00 1.00 C ATOM 118 C TYR A 10 13.567 3.100 4.612 1.00 1.00 C ATOM 119 O TYR A 10 13.609 4.010 5.416 1.00 1.00 O ATOM 120 CB TYR A 10 15.179 1.248 5.041 1.00 1.00 C ATOM 121 CG TYR A 10 15.517 0.193 6.118 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.646 -0.816 6.432 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.722 0.258 6.794 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.963 -1.750 7.389 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.041 -0.664 7.756 1.00 1.00 C ATOM 126 CZ TYR A 10 16.164 -1.682 8.061 1.00 1.00 C ATOM 127 OH TYR A 10 16.480 -2.619 9.023 1.00 1.00 O ATOM 0 H TYR A 10 13.488 0.101 3.609 1.00 1.00 H new ATOM 0 HA TYR A 10 13.308 1.564 6.088 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.428 0.854 4.056 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.794 2.134 5.195 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.697 -0.879 5.921 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.422 1.047 6.560 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.266 -2.543 7.616 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.984 -0.593 8.278 1.00 1.00 H new ATOM 0 HH TYR A 10 16.049 -3.471 8.803 1.00 1.00 H new ATOM 137 N ALA A 11 13.414 3.278 3.324 1.00 1.00 N ATOM 138 CA ALA A 11 13.269 4.651 2.743 1.00 1.00 C ATOM 139 C ALA A 11 11.911 5.303 3.110 1.00 1.00 C ATOM 140 O ALA A 11 11.904 6.454 3.503 1.00 1.00 O ATOM 141 CB ALA A 11 13.417 4.548 1.212 1.00 1.00 C ATOM 0 H ALA A 11 13.383 2.522 2.640 1.00 1.00 H new ATOM 0 HA ALA A 11 14.046 5.291 3.162 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.314 5.539 0.769 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.398 4.141 0.968 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.643 3.891 0.815 1.00 1.00 H new ATOM 147 N PRO A 12 10.804 4.589 2.991 1.00 1.00 N ATOM 148 CA PRO A 12 9.468 5.110 3.377 1.00 1.00 C ATOM 149 C PRO A 12 9.535 5.149 4.898 1.00 1.00 C ATOM 150 O PRO A 12 9.135 6.130 5.480 1.00 1.00 O ATOM 151 CB PRO A 12 8.473 4.103 2.803 1.00 1.00 C ATOM 152 CG PRO A 12 9.255 2.799 2.930 1.00 1.00 C ATOM 153 CD PRO A 12 10.687 3.196 2.496 1.00 1.00 C ATOM 0 HA PRO A 12 9.175 6.095 3.014 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.541 4.079 3.368 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.213 4.327 1.768 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.236 2.417 3.951 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.843 2.019 2.290 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.440 2.544 2.940 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.813 3.139 1.415 1.00 1.00 H new ATOM 161 N CYS A 13 10.027 4.076 5.487 1.00 1.00 N ATOM 162 CA CYS A 13 10.157 4.017 7.000 1.00 1.00 C ATOM 163 C CYS A 13 10.674 5.354 7.540 1.00 1.00 C ATOM 164 O CYS A 13 10.098 5.999 8.392 1.00 1.00 O ATOM 165 CB CYS A 13 11.153 2.934 7.374 1.00 1.00 C ATOM 166 SG CYS A 13 12.098 3.024 8.918 1.00 1.00 S ATOM 0 H CYS A 13 10.344 3.241 4.995 1.00 1.00 H new ATOM 0 HA CYS A 13 9.178 3.803 7.428 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.607 1.990 7.389 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.876 2.871 6.561 1.00 1.00 H new ATOM 171 N ARG A 14 11.798 5.667 6.961 1.00 1.00 N ATOM 172 CA ARG A 14 12.545 6.921 7.272 1.00 1.00 C ATOM 173 C ARG A 14 11.659 8.144 7.012 1.00 1.00 C ATOM 174 O ARG A 14 11.369 8.902 7.918 1.00 1.00 O ATOM 175 CB ARG A 14 13.791 6.949 6.403 1.00 1.00 C ATOM 176 CG ARG A 14 14.627 8.154 6.639 1.00 1.00 C ATOM 177 CD ARG A 14 15.905 8.098 5.788 1.00 1.00 C ATOM 178 NE ARG A 14 16.699 9.332 6.067 1.00 1.00 N ATOM 179 CZ ARG A 14 17.900 9.237 6.569 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.035 9.087 7.857 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.925 9.296 5.764 1.00 1.00 N ATOM 0 H ARG A 14 12.248 5.082 6.257 1.00 1.00 H new ATOM 0 HA ARG A 14 12.831 6.947 8.323 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.385 6.056 6.598 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.498 6.915 5.354 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.059 9.051 6.394 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.889 8.221 7.695 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.486 7.208 6.031 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.655 8.037 4.729 1.00 1.00 H new ATOM 0 HE ARG A 14 16.302 10.250 5.865 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.210 9.046 8.455 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.966 9.011 8.267 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.780 9.414 4.761 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.871 9.224 6.137 1.00 1.00 H new ATOM 195 N LYS A 15 11.266 8.277 5.769 1.00 1.00 N ATOM 196 CA LYS A 15 10.394 9.411 5.319 1.00 1.00 C ATOM 197 C LYS A 15 9.206 9.671 6.267 1.00 1.00 C ATOM 198 O LYS A 15 8.880 10.799 6.582 1.00 1.00 O ATOM 199 CB LYS A 15 9.886 9.080 3.894 1.00 1.00 C ATOM 200 CG LYS A 15 8.989 10.212 3.310 1.00 1.00 C ATOM 201 CD LYS A 15 9.730 11.573 3.221 1.00 1.00 C ATOM 202 CE LYS A 15 10.961 11.476 2.297 1.00 1.00 C ATOM 203 NZ LYS A 15 11.621 12.809 2.194 1.00 1.00 N ATOM 0 H LYS A 15 11.521 7.628 5.025 1.00 1.00 H new ATOM 0 HA LYS A 15 10.985 10.327 5.325 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.739 8.918 3.235 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.321 8.148 3.919 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.646 9.923 2.316 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.102 10.325 3.933 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.049 12.337 2.846 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.043 11.886 4.217 1.00 1.00 H new ATOM 0 HE2 LYS A 15 11.664 10.741 2.689 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.659 11.132 1.308 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.450 12.739 1.570 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.950 13.499 1.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.924 13.120 3.139 1.00 1.00 H new ATOM 217 N GLN A 16 8.611 8.585 6.681 1.00 1.00 N ATOM 218 CA GLN A 16 7.436 8.601 7.598 1.00 1.00 C ATOM 219 C GLN A 16 7.761 9.021 9.021 1.00 1.00 C ATOM 220 O GLN A 16 7.317 10.041 9.514 1.00 1.00 O ATOM 221 CB GLN A 16 6.809 7.167 7.612 1.00 1.00 C ATOM 222 CG GLN A 16 5.670 6.965 8.654 1.00 1.00 C ATOM 223 CD GLN A 16 4.736 8.170 8.767 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.126 8.614 7.814 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.611 8.712 9.947 1.00 1.00 N ATOM 0 H GLN A 16 8.906 7.648 6.408 1.00 1.00 H new ATOM 0 HA GLN A 16 6.743 9.351 7.217 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.418 6.947 6.619 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.598 6.442 7.812 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.087 6.086 8.379 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.111 6.763 9.630 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.127 8.332 10.740 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.997 9.516 10.076 1.00 1.00 H new ATOM 234 N THR A 17 8.546 8.169 9.612 1.00 1.00 N ATOM 235 CA THR A 17 9.001 8.320 11.003 1.00 1.00 C ATOM 236 C THR A 17 10.501 8.134 11.264 1.00 1.00 C ATOM 237 O THR A 17 11.134 8.991 11.847 1.00 1.00 O ATOM 238 CB THR A 17 8.110 7.314 11.770 1.00 1.00 C ATOM 239 OG1 THR A 17 8.674 7.159 13.064 1.00 1.00 O ATOM 240 CG2 THR A 17 8.158 5.905 11.096 1.00 1.00 C ATOM 0 H THR A 17 8.905 7.331 9.153 1.00 1.00 H new ATOM 0 HA THR A 17 8.891 9.353 11.333 1.00 1.00 H new ATOM 0 HB THR A 17 7.084 7.683 11.786 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.054 6.657 13.633 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.524 5.214 11.652 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.799 5.980 10.069 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.184 5.537 11.096 1.00 1.00 H new ATOM 248 N GLY A 18 11.012 7.015 10.819 1.00 1.00 N ATOM 249 CA GLY A 18 12.454 6.692 11.015 1.00 1.00 C ATOM 250 C GLY A 18 12.441 5.532 12.003 1.00 1.00 C ATOM 251 O GLY A 18 12.915 5.641 13.117 1.00 1.00 O ATOM 0 H GLY A 18 10.481 6.301 10.320 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.931 6.411 10.076 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.004 7.546 11.409 1.00 1.00 H new ATOM 255 N CYS A 19 11.884 4.446 11.534 1.00 1.00 N ATOM 256 CA CYS A 19 11.774 3.204 12.357 1.00 1.00 C ATOM 257 C CYS A 19 13.185 2.598 12.547 1.00 1.00 C ATOM 258 O CYS A 19 14.039 2.817 11.709 1.00 1.00 O ATOM 259 CB CYS A 19 10.854 2.228 11.603 1.00 1.00 C ATOM 260 SG CYS A 19 11.527 1.486 10.093 1.00 1.00 S ATOM 0 H CYS A 19 11.493 4.366 10.596 1.00 1.00 H new ATOM 0 HA CYS A 19 11.358 3.413 13.343 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.578 1.424 12.285 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.936 2.755 11.344 1.00 1.00 H new ATOM 265 N PRO A 20 13.409 1.862 13.618 1.00 1.00 N ATOM 266 CA PRO A 20 14.685 1.115 13.830 1.00 1.00 C ATOM 267 C PRO A 20 14.938 0.206 12.618 1.00 1.00 C ATOM 268 O PRO A 20 15.905 0.364 11.899 1.00 1.00 O ATOM 269 CB PRO A 20 14.458 0.365 15.161 1.00 1.00 C ATOM 270 CG PRO A 20 12.910 0.276 15.271 1.00 1.00 C ATOM 271 CD PRO A 20 12.458 1.646 14.746 1.00 1.00 C ATOM 0 HA PRO A 20 15.580 1.733 13.904 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.916 -0.624 15.147 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.889 0.905 16.004 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.507 -0.541 14.672 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.585 0.108 16.298 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.421 1.635 14.411 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.540 2.423 15.506 1.00 1.00 H new ATOM 279 N ASN A 21 14.030 -0.703 12.455 1.00 1.00 N ATOM 280 CA ASN A 21 14.065 -1.683 11.350 1.00 1.00 C ATOM 281 C ASN A 21 12.660 -1.706 10.748 1.00 1.00 C ATOM 282 O ASN A 21 11.719 -1.255 11.371 1.00 1.00 O ATOM 283 CB ASN A 21 14.443 -3.065 11.906 1.00 1.00 C ATOM 284 CG ASN A 21 15.834 -2.980 12.549 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.951 -3.207 13.829 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.821 -2.706 11.895 1.00 1.00 N flip ATOM 0 H ASN A 21 13.227 -0.810 13.075 1.00 1.00 H new ATOM 0 HA ASN A 21 14.802 -1.417 10.592 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.707 -3.389 12.642 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.442 -3.806 11.106 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.736 -2.528 10.894 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.734 -2.655 12.347 1.00 1.00 H new ATOM 293 N ALA A 22 12.556 -2.228 9.556 1.00 1.00 N ATOM 294 CA ALA A 22 11.232 -2.304 8.867 1.00 1.00 C ATOM 295 C ALA A 22 11.024 -3.701 8.284 1.00 1.00 C ATOM 296 O ALA A 22 11.959 -4.471 8.171 1.00 1.00 O ATOM 297 CB ALA A 22 11.198 -1.261 7.748 1.00 1.00 C ATOM 0 H ALA A 22 13.338 -2.609 9.024 1.00 1.00 H new ATOM 0 HA ALA A 22 10.434 -2.105 9.582 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.236 -1.307 7.237 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.336 -0.267 8.173 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.997 -1.466 7.036 1.00 1.00 H new ATOM 303 N LYS A 23 9.795 -3.974 7.932 1.00 1.00 N ATOM 304 CA LYS A 23 9.436 -5.300 7.336 1.00 1.00 C ATOM 305 C LYS A 23 8.748 -4.948 6.008 1.00 1.00 C ATOM 306 O LYS A 23 8.236 -3.854 5.869 1.00 1.00 O ATOM 307 CB LYS A 23 8.496 -6.031 8.335 1.00 1.00 C ATOM 308 CG LYS A 23 8.164 -7.478 7.894 1.00 1.00 C ATOM 309 CD LYS A 23 9.186 -8.554 8.382 1.00 1.00 C ATOM 310 CE LYS A 23 10.636 -8.350 7.883 1.00 1.00 C ATOM 311 NZ LYS A 23 11.337 -7.301 8.679 1.00 1.00 N ATOM 0 H LYS A 23 9.013 -3.327 8.033 1.00 1.00 H new ATOM 0 HA LYS A 23 10.278 -5.968 7.153 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.965 -6.054 9.319 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.570 -5.465 8.437 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.174 -7.740 8.267 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.113 -7.510 6.806 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.190 -8.562 9.472 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.840 -9.536 8.058 1.00 1.00 H new ATOM 0 HE2 LYS A 23 11.183 -9.290 7.953 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.625 -8.065 6.831 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.648 -6.536 8.047 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.688 -6.917 9.395 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 12.165 -7.718 9.151 1.00 1.00 H new ATOM 325 N CYS A 24 8.749 -5.862 5.069 1.00 1.00 N ATOM 326 CA CYS A 24 8.100 -5.573 3.748 1.00 1.00 C ATOM 327 C CYS A 24 7.170 -6.629 3.134 1.00 1.00 C ATOM 328 O CYS A 24 7.287 -7.808 3.401 1.00 1.00 O ATOM 329 CB CYS A 24 9.211 -5.276 2.746 1.00 1.00 C ATOM 330 SG CYS A 24 8.678 -5.278 1.022 1.00 1.00 S ATOM 0 H CYS A 24 9.167 -6.788 5.156 1.00 1.00 H new ATOM 0 HA CYS A 24 7.427 -4.742 3.961 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.644 -4.303 2.979 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.003 -6.015 2.870 1.00 1.00 H new ATOM 335 N ILE A 25 6.277 -6.117 2.316 1.00 1.00 N ATOM 336 CA ILE A 25 5.265 -6.912 1.574 1.00 1.00 C ATOM 337 C ILE A 25 5.332 -6.454 0.088 1.00 1.00 C ATOM 338 O ILE A 25 5.586 -5.296 -0.192 1.00 1.00 O ATOM 339 CB ILE A 25 3.843 -6.636 2.165 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.816 -6.785 3.719 1.00 1.00 C ATOM 341 CG2 ILE A 25 2.816 -7.587 1.520 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.141 -8.217 4.179 1.00 1.00 C ATOM 0 H ILE A 25 6.215 -5.116 2.129 1.00 1.00 H new ATOM 0 HA ILE A 25 5.461 -7.981 1.656 1.00 1.00 H new ATOM 0 HB ILE A 25 3.581 -5.603 1.934 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.534 -6.093 4.160 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.831 -6.502 4.091 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.827 -7.391 1.935 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.796 -7.424 0.442 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.097 -8.620 1.726 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.109 -8.266 5.267 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.408 -8.908 3.763 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.137 -8.493 3.833 1.00 1.00 H new ATOM 354 N ASN A 26 5.080 -7.370 -0.802 1.00 1.00 N ATOM 355 CA ASN A 26 5.125 -7.024 -2.265 1.00 1.00 C ATOM 356 C ASN A 26 3.891 -6.218 -2.704 1.00 1.00 C ATOM 357 O ASN A 26 3.636 -6.024 -3.879 1.00 1.00 O ATOM 358 CB ASN A 26 5.220 -8.337 -3.061 1.00 1.00 C ATOM 359 CG ASN A 26 6.511 -9.066 -2.662 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.605 -8.569 -2.843 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.427 -10.248 -2.114 1.00 1.00 N ATOM 0 H ASN A 26 4.845 -8.340 -0.591 1.00 1.00 H new ATOM 0 HA ASN A 26 5.993 -6.394 -2.456 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.353 -8.966 -2.857 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.219 -8.130 -4.131 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.275 -10.745 -1.842 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.513 -10.674 -1.958 1.00 1.00 H new ATOM 368 N LYS A 27 3.174 -5.780 -1.706 1.00 1.00 N ATOM 369 CA LYS A 27 1.947 -4.978 -1.848 1.00 1.00 C ATOM 370 C LYS A 27 2.128 -3.649 -1.103 1.00 1.00 C ATOM 371 O LYS A 27 1.633 -2.626 -1.536 1.00 1.00 O ATOM 372 CB LYS A 27 0.762 -5.731 -1.251 1.00 1.00 C ATOM 373 CG LYS A 27 0.460 -7.030 -2.043 1.00 1.00 C ATOM 374 CD LYS A 27 1.372 -8.197 -1.584 1.00 1.00 C ATOM 375 CE LYS A 27 1.257 -9.370 -2.555 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.123 -9.896 -2.589 1.00 1.00 N ATOM 0 H LYS A 27 3.418 -5.966 -0.733 1.00 1.00 H new ATOM 0 HA LYS A 27 1.758 -4.791 -2.905 1.00 1.00 H new ATOM 0 HB2 LYS A 27 0.973 -5.978 -0.211 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.118 -5.088 -1.254 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.585 -7.307 -1.905 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.605 -6.850 -3.108 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.407 -7.860 -1.531 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.089 -8.517 -0.581 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.553 -9.050 -3.554 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.945 -10.162 -2.257 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.150 -10.763 -3.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.436 -10.111 -1.621 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.756 -9.184 -3.007 1.00 1.00 H new ATOM 390 N SER A 28 2.839 -3.720 -0.002 1.00 1.00 N ATOM 391 CA SER A 28 3.092 -2.508 0.818 1.00 1.00 C ATOM 392 C SER A 28 4.294 -2.706 1.745 1.00 1.00 C ATOM 393 O SER A 28 4.846 -3.780 1.842 1.00 1.00 O ATOM 394 CB SER A 28 1.828 -2.209 1.652 1.00 1.00 C ATOM 395 OG SER A 28 1.601 -3.380 2.429 1.00 1.00 O ATOM 0 H SER A 28 3.256 -4.577 0.361 1.00 1.00 H new ATOM 0 HA SER A 28 3.319 -1.671 0.157 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.975 -1.337 2.289 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.975 -1.993 1.009 1.00 1.00 H new ATOM 0 HG SER A 28 0.806 -3.253 2.987 1.00 1.00 H new ATOM 401 N CYS A 29 4.651 -1.639 2.404 1.00 1.00 N ATOM 402 CA CYS A 29 5.791 -1.651 3.354 1.00 1.00 C ATOM 403 C CYS A 29 5.240 -1.601 4.771 1.00 1.00 C ATOM 404 O CYS A 29 4.139 -1.140 5.000 1.00 1.00 O ATOM 405 CB CYS A 29 6.689 -0.453 3.051 1.00 1.00 C ATOM 406 SG CYS A 29 7.677 0.336 4.342 1.00 1.00 S ATOM 0 H CYS A 29 4.185 -0.736 2.319 1.00 1.00 H new ATOM 0 HA CYS A 29 6.387 -2.558 3.252 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.381 -0.765 2.269 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.052 0.320 2.622 1.00 1.00 H new ATOM 411 N LYS A 30 6.047 -2.084 5.679 1.00 1.00 N ATOM 412 CA LYS A 30 5.661 -2.123 7.123 1.00 1.00 C ATOM 413 C LYS A 30 6.713 -1.375 7.959 1.00 1.00 C ATOM 414 O LYS A 30 7.889 -1.691 7.913 1.00 1.00 O ATOM 415 CB LYS A 30 5.556 -3.621 7.506 1.00 1.00 C ATOM 416 CG LYS A 30 4.698 -3.899 8.774 1.00 1.00 C ATOM 417 CD LYS A 30 5.242 -3.245 10.062 1.00 1.00 C ATOM 418 CE LYS A 30 6.667 -3.734 10.398 1.00 1.00 C ATOM 419 NZ LYS A 30 7.129 -3.111 11.671 1.00 1.00 N ATOM 0 H LYS A 30 6.974 -2.460 5.478 1.00 1.00 H new ATOM 0 HA LYS A 30 4.709 -1.628 7.314 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.130 -4.170 6.666 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.560 -4.014 7.667 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.684 -3.541 8.598 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.633 -4.976 8.926 1.00 1.00 H new ATOM 0 HD2 LYS A 30 5.248 -2.161 9.944 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.575 -3.471 10.894 1.00 1.00 H new ATOM 0 HE2 LYS A 30 6.676 -4.820 10.490 1.00 1.00 H new ATOM 0 HE3 LYS A 30 7.350 -3.477 9.588 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 8.163 -3.004 11.650 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 6.687 -2.176 11.781 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 6.860 -3.717 12.472 1.00 1.00 H new ATOM 433 N CYS A 31 6.225 -0.409 8.698 1.00 1.00 N ATOM 434 CA CYS A 31 7.081 0.426 9.586 1.00 1.00 C ATOM 435 C CYS A 31 6.913 0.013 11.050 1.00 1.00 C ATOM 436 O CYS A 31 5.908 -0.547 11.419 1.00 1.00 O ATOM 437 CB CYS A 31 6.668 1.902 9.443 1.00 1.00 C ATOM 438 SG CYS A 31 6.974 2.925 10.905 1.00 1.00 S ATOM 0 H CYS A 31 5.236 -0.160 8.720 1.00 1.00 H new ATOM 0 HA CYS A 31 8.122 0.286 9.294 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.203 2.334 8.597 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.606 1.945 9.203 1.00 1.00 H new ATOM 443 N TYR A 32 7.902 0.333 11.846 1.00 1.00 N ATOM 444 CA TYR A 32 7.889 0.009 13.273 1.00 1.00 C ATOM 445 C TYR A 32 7.643 1.323 13.969 1.00 1.00 C ATOM 446 O TYR A 32 6.523 1.585 14.357 1.00 1.00 O ATOM 447 CB TYR A 32 9.251 -0.622 13.508 1.00 1.00 C ATOM 448 CG TYR A 32 9.102 -2.061 14.030 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.458 -2.337 15.220 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.614 -3.111 13.287 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.330 -3.642 15.654 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.486 -4.411 13.723 1.00 1.00 C ATOM 453 CZ TYR A 32 8.843 -4.687 14.910 1.00 1.00 C ATOM 454 OH TYR A 32 8.711 -5.988 15.351 1.00 1.00 O ATOM 0 H TYR A 32 8.741 0.824 11.537 1.00 1.00 H new ATOM 0 HA TYR A 32 7.131 -0.683 13.639 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.821 -0.624 12.579 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.814 -0.026 14.226 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.053 -1.530 15.813 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.120 -2.908 12.355 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.823 -3.848 16.585 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.892 -5.218 13.131 1.00 1.00 H new ATOM 0 HH TYR A 32 9.128 -6.596 14.705 1.00 1.00 H new ATOM 464 N GLY A 33 8.688 2.086 14.095 1.00 1.00 N ATOM 465 CA GLY A 33 8.667 3.407 14.723 1.00 1.00 C ATOM 466 C GLY A 33 7.273 4.023 14.938 1.00 1.00 C ATOM 467 O GLY A 33 6.763 4.074 16.038 1.00 1.00 O ATOM 0 H GLY A 33 9.612 1.814 13.760 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.166 3.337 15.690 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.255 4.090 14.109 1.00 1.00 H new ATOM 471 N CYS A 34 6.755 4.460 13.814 1.00 1.00 N ATOM 472 CA CYS A 34 5.412 5.106 13.655 1.00 1.00 C ATOM 473 C CYS A 34 4.430 4.852 14.811 1.00 1.00 C ATOM 474 O CYS A 34 3.963 5.761 15.468 1.00 1.00 O ATOM 475 CB CYS A 34 4.855 4.589 12.307 1.00 1.00 C ATOM 476 SG CYS A 34 5.243 2.858 11.948 1.00 1.00 S ATOM 0 H CYS A 34 7.256 4.386 12.929 1.00 1.00 H new ATOM 0 HA CYS A 34 5.531 6.189 13.671 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.772 4.713 12.304 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.249 5.211 11.503 1.00 1.00 H new HETATM 481 N NH2 A 35 4.096 3.622 15.090 1.00 1.00 N TER 484 NH2 A 35