USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 161:sc= 0 (180deg=-0.527) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0984 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.357 3.816 4.673 1.00 0.00 N ATOM 2 CA GLU A 1 11.470 4.410 3.628 1.00 0.00 C ATOM 3 C GLU A 1 10.167 3.608 3.521 1.00 0.00 C ATOM 4 O GLU A 1 10.172 2.450 3.145 1.00 0.00 O ATOM 5 CB GLU A 1 12.266 4.316 2.322 1.00 0.00 C ATOM 6 CG GLU A 1 12.100 5.612 1.523 1.00 0.00 C ATOM 7 CD GLU A 1 13.475 6.230 1.258 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.939 6.982 2.101 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.041 5.941 0.215 1.00 0.00 O ATOM 0 H1 GLU A 1 13.236 4.368 4.736 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.870 3.833 5.592 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.583 2.833 4.419 1.00 0.00 H new ATOM 0 HA GLU A 1 11.194 5.438 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.320 4.143 2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.919 3.467 1.733 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.594 5.407 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.475 6.314 2.075 1.00 0.00 H new ATOM 18 N CYS A 2 9.053 4.217 3.844 1.00 0.00 N ATOM 19 CA CYS A 2 7.746 3.491 3.759 1.00 0.00 C ATOM 20 C CYS A 2 7.278 3.406 2.301 1.00 0.00 C ATOM 21 O CYS A 2 7.608 4.244 1.481 1.00 0.00 O ATOM 22 CB CYS A 2 6.767 4.318 4.598 1.00 0.00 C ATOM 23 SG CYS A 2 6.538 5.951 3.848 1.00 0.00 S ATOM 0 H CYS A 2 8.991 5.184 4.163 1.00 0.00 H new ATOM 0 HA CYS A 2 7.822 2.467 4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.809 3.803 4.668 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.146 4.425 5.614 1.00 0.00 H new ATOM 28 N ARG A 3 6.516 2.393 1.972 1.00 0.00 N ATOM 29 CA ARG A 3 6.027 2.239 0.567 1.00 0.00 C ATOM 30 C ARG A 3 4.777 3.094 0.334 1.00 0.00 C ATOM 31 O ARG A 3 3.914 3.197 1.186 1.00 0.00 O ATOM 32 CB ARG A 3 5.699 0.752 0.414 1.00 0.00 C ATOM 33 CG ARG A 3 6.311 0.220 -0.885 1.00 0.00 C ATOM 34 CD ARG A 3 7.775 -0.160 -0.644 1.00 0.00 C ATOM 35 NE ARG A 3 8.506 0.349 -1.838 1.00 0.00 N ATOM 36 CZ ARG A 3 8.917 -0.484 -2.757 1.00 0.00 C ATOM 37 NH1 ARG A 3 10.090 -1.052 -2.644 1.00 0.00 N ATOM 38 NH2 ARG A 3 8.155 -0.750 -3.786 1.00 0.00 N ATOM 0 H ARG A 3 6.211 1.664 2.617 1.00 0.00 H new ATOM 0 HA ARG A 3 6.770 2.567 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.088 0.194 1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.619 0.607 0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.752 -0.648 -1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.245 0.977 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.154 0.291 0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.891 -1.239 -0.540 1.00 0.00 H new ATOM 0 HE ARG A 3 8.686 1.348 -1.938 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.682 -0.844 -1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.413 -1.703 -3.360 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.240 -0.307 -3.871 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.476 -1.400 -4.504 1.00 0.00 H new ATOM 52 N LYS A 4 4.680 3.707 -0.818 1.00 0.00 N ATOM 53 CA LYS A 4 3.494 4.561 -1.130 1.00 0.00 C ATOM 54 C LYS A 4 2.532 3.820 -2.068 1.00 0.00 C ATOM 55 O LYS A 4 2.632 2.621 -2.252 1.00 0.00 O ATOM 56 CB LYS A 4 4.074 5.800 -1.821 1.00 0.00 C ATOM 57 CG LYS A 4 3.359 7.054 -1.308 1.00 0.00 C ATOM 58 CD LYS A 4 3.034 7.980 -2.485 1.00 0.00 C ATOM 59 CE LYS A 4 3.949 9.207 -2.444 1.00 0.00 C ATOM 60 NZ LYS A 4 3.701 9.919 -3.730 1.00 0.00 N ATOM 0 H LYS A 4 5.376 3.652 -1.561 1.00 0.00 H new ATOM 0 HA LYS A 4 2.924 4.818 -0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.144 5.872 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.954 5.716 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.442 6.775 -0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.989 7.574 -0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.166 7.447 -3.427 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.990 8.291 -2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.717 9.843 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.995 8.916 -2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.294 10.772 -3.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.937 9.292 -4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.699 10.190 -3.789 1.00 0.00 H new ATOM 74 N MET A 5 1.602 4.534 -2.660 1.00 0.00 N ATOM 75 CA MET A 5 0.620 3.895 -3.598 1.00 0.00 C ATOM 76 C MET A 5 1.350 3.013 -4.621 1.00 0.00 C ATOM 77 O MET A 5 2.465 3.303 -5.015 1.00 0.00 O ATOM 78 CB MET A 5 -0.075 5.062 -4.307 1.00 0.00 C ATOM 79 CG MET A 5 -1.593 4.927 -4.163 1.00 0.00 C ATOM 80 SD MET A 5 -2.342 4.756 -5.803 1.00 0.00 S ATOM 81 CE MET A 5 -3.593 3.526 -5.362 1.00 0.00 C ATOM 0 H MET A 5 1.480 5.539 -2.533 1.00 0.00 H new ATOM 0 HA MET A 5 -0.087 3.254 -3.071 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.257 6.008 -3.880 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.200 5.074 -5.362 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.835 4.060 -3.549 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.000 5.801 -3.655 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.378 3.518 -6.119 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.131 2.540 -5.308 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.025 3.778 -4.394 1.00 0.00 H new ATOM 91 N PHE A 6 0.727 1.936 -5.045 1.00 0.00 N ATOM 92 CA PHE A 6 1.373 1.013 -6.036 1.00 0.00 C ATOM 93 C PHE A 6 2.767 0.590 -5.544 1.00 0.00 C ATOM 94 O PHE A 6 3.683 0.408 -6.326 1.00 0.00 O ATOM 95 CB PHE A 6 1.484 1.814 -7.342 1.00 0.00 C ATOM 96 CG PHE A 6 0.109 2.213 -7.834 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.949 1.295 -7.798 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.103 3.504 -8.332 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.216 1.670 -8.259 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.369 3.879 -8.792 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.427 2.962 -8.755 1.00 0.00 C ATOM 0 H PHE A 6 -0.207 1.656 -4.745 1.00 0.00 H new ATOM 0 HA PHE A 6 0.792 0.101 -6.174 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.092 2.704 -7.180 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.990 1.217 -8.101 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.787 0.298 -7.415 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.713 4.211 -8.361 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.031 0.962 -8.232 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.531 4.875 -9.176 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.405 3.252 -9.109 1.00 0.00 H new ATOM 111 N GLY A 7 2.929 0.435 -4.251 1.00 0.00 N ATOM 112 CA GLY A 7 4.254 0.028 -3.697 1.00 0.00 C ATOM 113 C GLY A 7 4.186 -1.434 -3.258 1.00 0.00 C ATOM 114 O GLY A 7 3.477 -1.775 -2.331 1.00 0.00 O ATOM 0 H GLY A 7 2.196 0.574 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.032 0.159 -4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.519 0.662 -2.851 1.00 0.00 H new ATOM 118 N GLY A 8 4.916 -2.296 -3.918 1.00 0.00 N ATOM 119 CA GLY A 8 4.896 -3.743 -3.549 1.00 0.00 C ATOM 120 C GLY A 8 5.297 -3.915 -2.080 1.00 0.00 C ATOM 121 O GLY A 8 6.259 -3.330 -1.616 1.00 0.00 O ATOM 0 H GLY A 8 5.527 -2.059 -4.699 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.900 -4.155 -3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.581 -4.299 -4.189 1.00 0.00 H new ATOM 125 N CYS A 9 4.560 -4.714 -1.350 1.00 0.00 N ATOM 126 CA CYS A 9 4.880 -4.940 0.093 1.00 0.00 C ATOM 127 C CYS A 9 4.378 -6.321 0.536 1.00 0.00 C ATOM 128 O CYS A 9 3.936 -7.117 -0.271 1.00 0.00 O ATOM 129 CB CYS A 9 4.140 -3.830 0.846 1.00 0.00 C ATOM 130 SG CYS A 9 2.382 -3.855 0.407 1.00 0.00 S ATOM 0 H CYS A 9 3.745 -5.223 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 9 5.952 -4.915 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.258 -3.967 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.572 -2.860 0.599 1.00 0.00 H new ATOM 135 N SER A 10 4.436 -6.607 1.814 1.00 0.00 N ATOM 136 CA SER A 10 3.956 -7.931 2.316 1.00 0.00 C ATOM 137 C SER A 10 3.058 -7.731 3.544 1.00 0.00 C ATOM 138 O SER A 10 1.928 -8.179 3.571 1.00 0.00 O ATOM 139 CB SER A 10 5.225 -8.703 2.685 1.00 0.00 C ATOM 140 OG SER A 10 4.969 -10.098 2.585 1.00 0.00 O ATOM 0 H SER A 10 4.796 -5.979 2.532 1.00 0.00 H new ATOM 0 HA SER A 10 3.363 -8.468 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.042 -8.422 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.537 -8.450 3.698 1.00 0.00 H new ATOM 0 HG SER A 10 5.779 -10.597 2.819 1.00 0.00 H new ATOM 146 N VAL A 11 3.551 -7.050 4.551 1.00 0.00 N ATOM 147 CA VAL A 11 2.723 -6.803 5.773 1.00 0.00 C ATOM 148 C VAL A 11 2.084 -5.410 5.691 1.00 0.00 C ATOM 149 O VAL A 11 2.613 -4.514 5.060 1.00 0.00 O ATOM 150 CB VAL A 11 3.689 -6.896 6.968 1.00 0.00 C ATOM 151 CG1 VAL A 11 4.391 -8.259 6.966 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.742 -5.782 6.891 1.00 0.00 C ATOM 0 H VAL A 11 4.491 -6.655 4.579 1.00 0.00 H new ATOM 0 HA VAL A 11 1.913 -7.526 5.872 1.00 0.00 H new ATOM 0 HB VAL A 11 3.115 -6.782 7.888 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.073 -8.318 7.814 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.647 -9.052 7.043 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.953 -8.378 6.040 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.418 -5.861 7.743 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.310 -5.882 5.966 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.247 -4.811 6.909 1.00 0.00 H new ATOM 162 N ASP A 12 0.945 -5.225 6.314 1.00 0.00 N ATOM 163 CA ASP A 12 0.261 -3.896 6.264 1.00 0.00 C ATOM 164 C ASP A 12 1.156 -2.782 6.831 1.00 0.00 C ATOM 165 O ASP A 12 0.983 -1.621 6.507 1.00 0.00 O ATOM 166 CB ASP A 12 -1.003 -4.058 7.113 1.00 0.00 C ATOM 167 CG ASP A 12 -2.128 -4.634 6.249 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.678 -3.890 5.451 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.422 -5.809 6.397 1.00 0.00 O ATOM 0 H ASP A 12 0.459 -5.939 6.856 1.00 0.00 H new ATOM 0 HA ASP A 12 0.032 -3.607 5.238 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.805 -4.718 7.958 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.303 -3.095 7.525 1.00 0.00 H new ATOM 174 N SER A 13 2.109 -3.122 7.667 1.00 0.00 N ATOM 175 CA SER A 13 3.014 -2.078 8.247 1.00 0.00 C ATOM 176 C SER A 13 4.204 -1.793 7.311 1.00 0.00 C ATOM 177 O SER A 13 5.145 -1.121 7.687 1.00 0.00 O ATOM 178 CB SER A 13 3.504 -2.671 9.570 1.00 0.00 C ATOM 179 OG SER A 13 2.660 -2.226 10.625 1.00 0.00 O ATOM 0 H SER A 13 2.299 -4.076 7.972 1.00 0.00 H new ATOM 0 HA SER A 13 2.498 -1.128 8.384 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.498 -3.760 9.518 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.533 -2.367 9.759 1.00 0.00 H new ATOM 0 HG SER A 13 2.970 -2.605 11.474 1.00 0.00 H new ATOM 185 N ASP A 14 4.165 -2.288 6.096 1.00 0.00 N ATOM 186 CA ASP A 14 5.287 -2.036 5.140 1.00 0.00 C ATOM 187 C ASP A 14 5.043 -0.742 4.346 1.00 0.00 C ATOM 188 O ASP A 14 5.917 -0.270 3.642 1.00 0.00 O ATOM 189 CB ASP A 14 5.280 -3.246 4.201 1.00 0.00 C ATOM 190 CG ASP A 14 6.642 -3.380 3.515 1.00 0.00 C ATOM 191 OD1 ASP A 14 7.510 -4.019 4.087 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.793 -2.844 2.428 1.00 0.00 O ATOM 0 H ASP A 14 3.403 -2.856 5.726 1.00 0.00 H new ATOM 0 HA ASP A 14 6.241 -1.914 5.652 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.055 -4.152 4.763 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.496 -3.132 3.453 1.00 0.00 H new ATOM 197 N CYS A 15 3.866 -0.167 4.448 1.00 0.00 N ATOM 198 CA CYS A 15 3.573 1.091 3.691 1.00 0.00 C ATOM 199 C CYS A 15 3.437 2.277 4.655 1.00 0.00 C ATOM 200 O CYS A 15 3.448 2.115 5.861 1.00 0.00 O ATOM 201 CB CYS A 15 2.240 0.838 2.976 1.00 0.00 C ATOM 202 SG CYS A 15 2.219 -0.831 2.271 1.00 0.00 S ATOM 0 H CYS A 15 3.098 -0.515 5.022 1.00 0.00 H new ATOM 0 HA CYS A 15 4.372 1.335 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.414 0.955 3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.096 1.576 2.187 1.00 0.00 H new ATOM 207 N CYS A 16 3.298 3.466 4.124 1.00 0.00 N ATOM 208 CA CYS A 16 3.148 4.671 4.999 1.00 0.00 C ATOM 209 C CYS A 16 1.693 4.797 5.471 1.00 0.00 C ATOM 210 O CYS A 16 0.891 3.902 5.278 1.00 0.00 O ATOM 211 CB CYS A 16 3.529 5.860 4.108 1.00 0.00 C ATOM 212 SG CYS A 16 4.949 6.724 4.824 1.00 0.00 S ATOM 0 H CYS A 16 3.282 3.655 3.122 1.00 0.00 H new ATOM 0 HA CYS A 16 3.771 4.617 5.891 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.771 5.512 3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.684 6.543 4.014 1.00 0.00 H new ATOM 217 N ALA A 17 1.345 5.900 6.090 1.00 0.00 N ATOM 218 CA ALA A 17 -0.056 6.082 6.569 1.00 0.00 C ATOM 219 C ALA A 17 -1.028 6.085 5.381 1.00 0.00 C ATOM 220 O ALA A 17 -0.648 6.368 4.260 1.00 0.00 O ATOM 221 CB ALA A 17 -0.068 7.438 7.278 1.00 0.00 C ATOM 0 H ALA A 17 1.973 6.680 6.283 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.369 5.277 7.233 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.069 7.641 7.658 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.639 7.421 8.108 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.218 8.219 6.574 1.00 0.00 H new ATOM 227 N HIS A 18 -2.279 5.761 5.627 1.00 0.00 N ATOM 228 CA HIS A 18 -3.310 5.726 4.531 1.00 0.00 C ATOM 229 C HIS A 18 -2.973 4.647 3.487 1.00 0.00 C ATOM 230 O HIS A 18 -3.540 4.626 2.413 1.00 0.00 O ATOM 231 CB HIS A 18 -3.300 7.121 3.883 1.00 0.00 C ATOM 232 CG HIS A 18 -3.376 8.186 4.946 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.475 8.324 5.780 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.493 9.165 5.324 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.225 9.352 6.611 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.030 9.900 6.376 1.00 0.00 N ATOM 0 H HIS A 18 -2.635 5.516 6.551 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.293 5.479 4.932 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.393 7.250 3.292 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.143 7.219 3.198 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.527 9.339 4.873 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.908 9.693 7.375 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.603 10.688 6.863 1.00 0.00 H new ATOM 244 N LEU A 19 -2.065 3.750 3.795 1.00 0.00 N ATOM 245 CA LEU A 19 -1.704 2.677 2.819 1.00 0.00 C ATOM 246 C LEU A 19 -1.750 1.306 3.499 1.00 0.00 C ATOM 247 O LEU A 19 -1.002 1.035 4.420 1.00 0.00 O ATOM 248 CB LEU A 19 -0.276 2.999 2.373 1.00 0.00 C ATOM 249 CG LEU A 19 -0.310 3.996 1.217 1.00 0.00 C ATOM 250 CD1 LEU A 19 0.825 5.009 1.381 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.142 3.247 -0.106 1.00 0.00 C ATOM 0 H LEU A 19 -1.560 3.717 4.680 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.395 2.643 1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.291 3.413 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.233 2.086 2.064 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.265 4.521 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.800 5.720 0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.703 5.543 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.782 4.487 1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.166 3.958 -0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.813 2.721 -0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.953 2.528 -0.222 1.00 0.00 H new ATOM 263 N GLY A 20 -2.620 0.440 3.047 1.00 0.00 N ATOM 264 CA GLY A 20 -2.720 -0.918 3.654 1.00 0.00 C ATOM 265 C GLY A 20 -2.214 -1.956 2.651 1.00 0.00 C ATOM 266 O GLY A 20 -2.754 -2.098 1.570 1.00 0.00 O ATOM 0 H GLY A 20 -3.268 0.618 2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.132 -0.964 4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.753 -1.132 3.927 1.00 0.00 H new ATOM 270 N CYS A 21 -1.177 -2.680 3.000 1.00 0.00 N ATOM 271 CA CYS A 21 -0.630 -3.711 2.065 1.00 0.00 C ATOM 272 C CYS A 21 -1.692 -4.782 1.785 1.00 0.00 C ATOM 273 O CYS A 21 -2.138 -5.475 2.681 1.00 0.00 O ATOM 274 CB CYS A 21 0.574 -4.318 2.791 1.00 0.00 C ATOM 275 SG CYS A 21 1.579 -5.260 1.616 1.00 0.00 S ATOM 0 H CYS A 21 -0.687 -2.601 3.891 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.345 -3.286 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.173 -3.529 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.235 -4.968 3.598 1.00 0.00 H new ATOM 280 N LYS A 22 -2.099 -4.914 0.547 1.00 0.00 N ATOM 281 CA LYS A 22 -3.135 -5.935 0.198 1.00 0.00 C ATOM 282 C LYS A 22 -2.520 -7.339 0.205 1.00 0.00 C ATOM 283 O LYS A 22 -1.455 -7.545 -0.338 1.00 0.00 O ATOM 284 CB LYS A 22 -3.599 -5.565 -1.215 1.00 0.00 C ATOM 285 CG LYS A 22 -4.598 -4.406 -1.143 1.00 0.00 C ATOM 286 CD LYS A 22 -6.026 -4.957 -1.143 1.00 0.00 C ATOM 287 CE LYS A 22 -6.665 -4.731 0.231 1.00 0.00 C ATOM 288 NZ LYS A 22 -8.095 -5.118 0.064 1.00 0.00 N ATOM 0 H LYS A 22 -1.758 -4.358 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.959 -5.943 0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.743 -5.282 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.062 -6.428 -1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.424 -3.819 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.456 -3.737 -1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.617 -4.464 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.016 -6.021 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.180 -5.337 0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.572 -3.691 0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.597 -4.989 0.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.534 -4.520 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.153 -6.115 -0.225 1.00 0.00 H new ATOM 302 N PRO A 23 -3.216 -8.263 0.823 1.00 0.00 N ATOM 303 CA PRO A 23 -2.723 -9.662 0.891 1.00 0.00 C ATOM 304 C PRO A 23 -2.903 -10.377 -0.461 1.00 0.00 C ATOM 305 O PRO A 23 -2.238 -11.357 -0.739 1.00 0.00 O ATOM 306 CB PRO A 23 -3.600 -10.297 1.968 1.00 0.00 C ATOM 307 CG PRO A 23 -4.857 -9.484 1.985 1.00 0.00 C ATOM 308 CD PRO A 23 -4.505 -8.097 1.507 1.00 0.00 C ATOM 0 HA PRO A 23 -1.659 -9.727 1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.810 -11.342 1.738 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.106 -10.277 2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.612 -9.932 1.339 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.277 -9.448 2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.265 -7.704 0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.426 -7.398 2.339 1.00 0.00 H new ATOM 316 N THR A 24 -3.794 -9.896 -1.299 1.00 0.00 N ATOM 317 CA THR A 24 -4.016 -10.551 -2.626 1.00 0.00 C ATOM 318 C THR A 24 -2.919 -10.145 -3.625 1.00 0.00 C ATOM 319 O THR A 24 -2.167 -10.977 -4.094 1.00 0.00 O ATOM 320 CB THR A 24 -5.392 -10.056 -3.097 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.483 -8.646 -2.923 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.494 -10.744 -2.283 1.00 0.00 C ATOM 0 H THR A 24 -4.376 -9.078 -1.119 1.00 0.00 H new ATOM 0 HA THR A 24 -3.980 -11.638 -2.553 1.00 0.00 H new ATOM 0 HB THR A 24 -5.516 -10.297 -4.153 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.361 -8.335 -3.226 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.469 -10.391 -2.619 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.430 -11.823 -2.424 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.367 -10.508 -1.226 1.00 0.00 H new ATOM 330 N LEU A 25 -2.823 -8.876 -3.952 1.00 0.00 N ATOM 331 CA LEU A 25 -1.774 -8.423 -4.924 1.00 0.00 C ATOM 332 C LEU A 25 -0.442 -8.136 -4.208 1.00 0.00 C ATOM 333 O LEU A 25 0.593 -8.038 -4.842 1.00 0.00 O ATOM 334 CB LEU A 25 -2.335 -7.142 -5.550 1.00 0.00 C ATOM 335 CG LEU A 25 -1.854 -7.020 -7.001 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.023 -6.599 -7.896 1.00 0.00 C ATOM 337 CD2 LEU A 25 -0.742 -5.969 -7.088 1.00 0.00 C ATOM 0 H LEU A 25 -3.424 -8.136 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.562 -9.187 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.424 -7.158 -5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.012 -6.274 -4.976 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.470 -7.984 -7.335 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.679 -6.513 -8.927 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.813 -7.347 -7.838 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.410 -5.637 -7.561 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.402 -5.884 -8.120 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.125 -5.005 -6.752 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.093 -6.269 -6.454 1.00 0.00 H new ATOM 349 N LYS A 26 -0.461 -7.995 -2.899 1.00 0.00 N ATOM 350 CA LYS A 26 0.796 -7.711 -2.130 1.00 0.00 C ATOM 351 C LYS A 26 1.329 -6.314 -2.476 1.00 0.00 C ATOM 352 O LYS A 26 2.481 -6.146 -2.835 1.00 0.00 O ATOM 353 CB LYS A 26 1.790 -8.810 -2.535 1.00 0.00 C ATOM 354 CG LYS A 26 2.399 -9.440 -1.279 1.00 0.00 C ATOM 355 CD LYS A 26 1.978 -10.908 -1.184 1.00 0.00 C ATOM 356 CE LYS A 26 3.019 -11.685 -0.371 1.00 0.00 C ATOM 357 NZ LYS A 26 2.231 -12.634 0.467 1.00 0.00 N ATOM 0 H LYS A 26 -1.303 -8.066 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 26 0.627 -7.717 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.284 -9.572 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.577 -8.390 -3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.486 -9.365 -1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.069 -8.899 -0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.999 -10.987 -0.712 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.886 -11.337 -2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.711 -12.217 -1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.616 -11.015 0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.878 -13.201 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.586 -12.100 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.679 -13.264 -0.149 1.00 0.00 H new ATOM 371 N TYR A 27 0.495 -5.309 -2.363 1.00 0.00 N ATOM 372 CA TYR A 27 0.939 -3.913 -2.674 1.00 0.00 C ATOM 373 C TYR A 27 0.193 -2.902 -1.786 1.00 0.00 C ATOM 374 O TYR A 27 -0.893 -3.170 -1.307 1.00 0.00 O ATOM 375 CB TYR A 27 0.614 -3.708 -4.167 1.00 0.00 C ATOM 376 CG TYR A 27 -0.803 -3.203 -4.346 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.890 -4.046 -4.085 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.026 -1.890 -4.779 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.198 -3.577 -4.255 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.334 -1.420 -4.951 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.421 -2.264 -4.688 1.00 0.00 C ATOM 382 OH TYR A 27 -4.710 -1.802 -4.858 1.00 0.00 O ATOM 0 H TYR A 27 -0.478 -5.395 -2.068 1.00 0.00 H new ATOM 0 HA TYR A 27 2.000 -3.761 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.316 -2.996 -4.602 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.740 -4.648 -4.703 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.719 -5.059 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.188 -1.239 -4.981 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.035 -4.228 -4.052 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.505 -0.408 -5.286 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.686 -0.870 -5.161 1.00 0.00 H new ATOM 392 N CYS A 28 0.772 -1.747 -1.562 1.00 0.00 N ATOM 393 CA CYS A 28 0.098 -0.721 -0.700 1.00 0.00 C ATOM 394 C CYS A 28 -1.031 -0.039 -1.473 1.00 0.00 C ATOM 395 O CYS A 28 -0.875 0.331 -2.623 1.00 0.00 O ATOM 396 CB CYS A 28 1.177 0.303 -0.331 1.00 0.00 C ATOM 397 SG CYS A 28 2.636 -0.549 0.316 1.00 0.00 S ATOM 0 H CYS A 28 1.679 -1.469 -1.937 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.341 -1.176 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.447 0.892 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.791 0.999 0.414 1.00 0.00 H new ATOM 402 N ALA A 29 -2.164 0.134 -0.845 1.00 0.00 N ATOM 403 CA ALA A 29 -3.310 0.797 -1.530 1.00 0.00 C ATOM 404 C ALA A 29 -3.737 2.046 -0.752 1.00 0.00 C ATOM 405 O ALA A 29 -4.166 1.961 0.385 1.00 0.00 O ATOM 406 CB ALA A 29 -4.429 -0.247 -1.530 1.00 0.00 C ATOM 0 H ALA A 29 -2.345 -0.157 0.116 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.058 1.122 -2.539 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.312 0.166 -2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.098 -1.135 -2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.676 -0.516 -0.503 1.00 0.00 H new ATOM 412 N TRP A 30 -3.622 3.203 -1.357 1.00 0.00 N ATOM 413 CA TRP A 30 -4.027 4.460 -0.657 1.00 0.00 C ATOM 414 C TRP A 30 -5.554 4.512 -0.530 1.00 0.00 C ATOM 415 O TRP A 30 -6.259 4.730 -1.497 1.00 0.00 O ATOM 416 CB TRP A 30 -3.516 5.604 -1.537 1.00 0.00 C ATOM 417 CG TRP A 30 -3.623 6.898 -0.791 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.746 7.648 -0.691 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.592 7.607 -0.044 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.469 8.769 0.071 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.154 8.788 0.493 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.236 7.341 0.217 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.399 9.675 1.262 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.472 8.229 0.991 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.053 9.394 1.512 1.00 0.00 C ATOM 0 H TRP A 30 -3.266 3.330 -2.304 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.616 4.523 0.351 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.480 5.422 -1.822 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.096 5.655 -2.458 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.702 7.410 -1.134 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.152 9.493 0.294 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.779 6.447 -0.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.851 10.571 1.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.568 8.014 1.186 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.461 10.074 2.106 1.00 0.00 H new ATOM 436 N ASP A 31 -6.064 4.305 0.656 1.00 0.00 N ATOM 437 CA ASP A 31 -7.544 4.331 0.860 1.00 0.00 C ATOM 438 C ASP A 31 -7.950 5.583 1.650 1.00 0.00 C ATOM 439 O ASP A 31 -8.531 5.498 2.717 1.00 0.00 O ATOM 440 CB ASP A 31 -7.854 3.054 1.650 1.00 0.00 C ATOM 441 CG ASP A 31 -9.083 2.365 1.054 1.00 0.00 C ATOM 442 OD1 ASP A 31 -10.183 2.709 1.455 1.00 0.00 O ATOM 443 OD2 ASP A 31 -8.904 1.506 0.206 1.00 0.00 O ATOM 0 H ASP A 31 -5.517 4.118 1.496 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.095 4.367 -0.080 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.998 2.380 1.621 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.033 3.297 2.697 1.00 0.00 H new ATOM 448 N GLY A 32 -7.653 6.746 1.126 1.00 0.00 N ATOM 449 CA GLY A 32 -8.017 8.011 1.831 1.00 0.00 C ATOM 450 C GLY A 32 -8.645 8.986 0.833 1.00 0.00 C ATOM 451 O GLY A 32 -9.741 9.473 1.035 1.00 0.00 O ATOM 0 H GLY A 32 -7.172 6.873 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.716 7.801 2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.131 8.456 2.283 1.00 0.00 H new ATOM 455 N THR A 33 -7.957 9.272 -0.247 1.00 0.00 N ATOM 456 CA THR A 33 -8.511 10.214 -1.270 1.00 0.00 C ATOM 457 C THR A 33 -9.673 9.559 -2.027 1.00 0.00 C ATOM 458 O THR A 33 -10.608 10.224 -2.435 1.00 0.00 O ATOM 459 CB THR A 33 -7.349 10.515 -2.226 1.00 0.00 C ATOM 460 OG1 THR A 33 -6.204 10.921 -1.479 1.00 0.00 O ATOM 461 CG2 THR A 33 -7.759 11.630 -3.193 1.00 0.00 C ATOM 0 H THR A 33 -7.035 8.893 -0.464 1.00 0.00 H new ATOM 0 HA THR A 33 -8.902 11.123 -0.812 1.00 0.00 H new ATOM 0 HB THR A 33 -7.105 9.617 -2.793 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.464 11.111 -2.092 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.934 11.844 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.629 11.312 -3.768 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.007 12.529 -2.628 1.00 0.00 H new ATOM 469 N PHE A 34 -9.628 8.263 -2.215 1.00 0.00 N ATOM 470 CA PHE A 34 -10.736 7.569 -2.944 1.00 0.00 C ATOM 471 C PHE A 34 -11.929 7.350 -2.002 1.00 0.00 C ATOM 472 O PHE A 34 -13.030 7.716 -2.379 1.00 0.00 O ATOM 473 CB PHE A 34 -10.158 6.221 -3.401 1.00 0.00 C ATOM 474 CG PHE A 34 -8.856 6.425 -4.154 1.00 0.00 C ATOM 475 CD1 PHE A 34 -8.743 7.431 -5.126 1.00 0.00 C ATOM 476 CD2 PHE A 34 -7.760 5.598 -3.877 1.00 0.00 C ATOM 477 CE1 PHE A 34 -7.535 7.607 -5.814 1.00 0.00 C ATOM 478 CE2 PHE A 34 -6.554 5.774 -4.566 1.00 0.00 C ATOM 479 CZ PHE A 34 -6.441 6.779 -5.534 1.00 0.00 C ATOM 480 OXT PHE A 34 -11.718 6.824 -0.919 1.00 0.00 O ATOM 0 H PHE A 34 -8.873 7.656 -1.896 1.00 0.00 H new ATOM 0 HA PHE A 34 -11.094 8.155 -3.790 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.987 5.580 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -10.877 5.709 -4.040 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -9.587 8.069 -5.344 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.845 4.823 -3.130 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.448 8.382 -6.561 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.711 5.134 -4.351 1.00 0.00 H new ATOM 0 HZ PHE A 34 -5.510 6.916 -6.065 1.00 0.00 H new