USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 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 NoAdj-H: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -147:sc= 0.0227 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.189 USER MOD Single : B 1 GLN : amide:sc= 0 X(o=0,f=-0.0025) USER MOD Single : B 4 HIS : no HE2:sc= -4.4! C(o=-4.4!,f=-3.8!) USER MOD Single : B 5 THR OG1 : rot 174:sc= 0.919 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B -1 GLN : amide:sc= -1.52! K(o=-1.5!,f=-0.052) USER MOD Single : B -2 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 HIS : no HD1:sc= -0.0527 X(o=-0.053,f=-0.14) USER MOD Single : B 14 THR OG1 : rot 79:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.100 2.987 -12.117 1.00 2.50 N ATOM 2 CA GLY A 1 -1.616 3.060 -12.242 1.00 0.72 C ATOM 3 C GLY A 1 -0.958 2.153 -11.196 1.00 0.62 C ATOM 4 O GLY A 1 -1.474 1.104 -10.863 1.00 0.62 O ATOM 0 H1 GLY A 1 -3.533 3.096 -13.056 1.00 2.50 H new ATOM 0 H2 GLY A 1 -3.370 2.066 -11.716 1.00 2.50 H new ATOM 0 H3 GLY A 1 -3.434 3.748 -11.492 1.00 2.50 H new ATOM 0 HA2 GLY A 1 -1.311 2.755 -13.243 1.00 0.72 H new ATOM 0 HA3 GLY A 1 -1.281 4.088 -12.106 1.00 0.72 H new ATOM 10 N ILE A 2 0.173 2.581 -10.702 1.00 0.56 N ATOM 11 CA ILE A 2 0.893 1.791 -9.692 1.00 0.48 C ATOM 12 C ILE A 2 0.443 2.203 -8.277 1.00 0.36 C ATOM 13 O ILE A 2 0.596 1.457 -7.330 1.00 0.44 O ATOM 14 CB ILE A 2 2.380 2.115 -9.893 1.00 0.47 C ATOM 15 CG1 ILE A 2 3.127 1.854 -8.607 1.00 0.43 C ATOM 16 CG2 ILE A 2 2.496 3.607 -10.248 1.00 0.47 C ATOM 17 CD1 ILE A 2 4.622 1.629 -8.878 1.00 0.47 C ATOM 0 H ILE A 2 0.625 3.457 -10.966 1.00 0.56 H new ATOM 0 HA ILE A 2 0.697 0.724 -9.798 1.00 0.48 H new ATOM 0 HB ILE A 2 2.800 1.497 -10.686 1.00 0.47 H new ATOM 0 HG12 ILE A 2 2.999 2.698 -7.930 1.00 0.43 H new ATOM 0 HG13 ILE A 2 2.708 0.980 -8.109 1.00 0.43 H new ATOM 0 HG21 ILE A 2 3.545 3.865 -10.397 1.00 0.47 H new ATOM 0 HG22 ILE A 2 1.940 3.807 -11.164 1.00 0.47 H new ATOM 0 HG23 ILE A 2 2.086 4.207 -9.436 1.00 0.47 H new ATOM 0 HD11 ILE A 2 5.139 1.443 -7.936 1.00 0.47 H new ATOM 0 HD12 ILE A 2 4.747 0.769 -9.536 1.00 0.47 H new ATOM 0 HD13 ILE A 2 5.043 2.515 -9.354 1.00 0.47 H new ATOM 29 N VAL A 3 -0.125 3.380 -8.168 1.00 0.21 N ATOM 30 CA VAL A 3 -0.592 3.859 -6.827 1.00 0.18 C ATOM 31 C VAL A 3 -1.769 3.037 -6.305 1.00 0.26 C ATOM 32 O VAL A 3 -1.786 2.649 -5.154 1.00 0.38 O ATOM 33 CB VAL A 3 -1.024 5.333 -6.950 1.00 0.19 C ATOM 34 CG1 VAL A 3 -2.006 5.489 -8.118 1.00 0.48 C ATOM 35 CG2 VAL A 3 -1.692 5.779 -5.639 1.00 0.38 C ATOM 0 H VAL A 3 -0.285 4.025 -8.942 1.00 0.21 H new ATOM 0 HA VAL A 3 0.232 3.749 -6.122 1.00 0.18 H new ATOM 0 HB VAL A 3 -0.149 5.955 -7.138 1.00 0.19 H new ATOM 0 HG11 VAL A 3 -2.309 6.533 -8.202 1.00 0.48 H new ATOM 0 HG12 VAL A 3 -1.523 5.176 -9.044 1.00 0.48 H new ATOM 0 HG13 VAL A 3 -2.885 4.869 -7.940 1.00 0.48 H new ATOM 0 HG21 VAL A 3 -1.999 6.822 -5.723 1.00 0.38 H new ATOM 0 HG22 VAL A 3 -2.567 5.158 -5.447 1.00 0.38 H new ATOM 0 HG23 VAL A 3 -0.985 5.674 -4.816 1.00 0.38 H new ATOM 45 N ASP A 4 -2.729 2.775 -7.148 1.00 0.23 N ATOM 46 CA ASP A 4 -3.892 1.980 -6.688 1.00 0.32 C ATOM 47 C ASP A 4 -3.520 0.528 -6.624 1.00 0.43 C ATOM 48 O ASP A 4 -4.357 -0.346 -6.740 1.00 0.36 O ATOM 49 CB ASP A 4 -5.049 2.168 -7.674 1.00 0.31 C ATOM 50 CG ASP A 4 -4.548 1.895 -9.093 1.00 0.58 C ATOM 51 OD1 ASP A 4 -3.446 1.378 -9.190 1.00 2.34 O ATOM 52 OD2 ASP A 4 -5.297 2.216 -10.002 1.00 1.72 O ATOM 0 H ASP A 4 -2.756 3.074 -8.123 1.00 0.23 H new ATOM 0 HA ASP A 4 -4.194 2.316 -5.696 1.00 0.32 H new ATOM 0 HB2 ASP A 4 -5.867 1.491 -7.427 1.00 0.31 H new ATOM 0 HB3 ASP A 4 -5.442 3.182 -7.603 1.00 0.31 H new ATOM 57 N GLU A 5 -2.253 0.310 -6.467 1.00 0.64 N ATOM 58 CA GLU A 5 -1.762 -1.073 -6.382 1.00 0.78 C ATOM 59 C GLU A 5 -0.896 -1.234 -5.144 1.00 0.72 C ATOM 60 O GLU A 5 -0.978 -2.236 -4.481 1.00 0.86 O ATOM 61 CB GLU A 5 -0.936 -1.390 -7.637 1.00 0.78 C ATOM 62 CG GLU A 5 -0.626 -2.889 -7.685 1.00 0.97 C ATOM 63 CD GLU A 5 -1.669 -3.589 -8.555 1.00 1.04 C ATOM 64 OE1 GLU A 5 -2.836 -3.387 -8.265 1.00 2.91 O ATOM 65 OE2 GLU A 5 -1.240 -4.286 -9.461 1.00 1.32 O ATOM 0 H GLU A 5 -1.538 1.034 -6.394 1.00 0.64 H new ATOM 0 HA GLU A 5 -2.607 -1.759 -6.316 1.00 0.78 H new ATOM 0 HB2 GLU A 5 -1.486 -1.094 -8.530 1.00 0.78 H new ATOM 0 HB3 GLU A 5 -0.009 -0.817 -7.628 1.00 0.78 H new ATOM 0 HG2 GLU A 5 0.373 -3.053 -8.090 1.00 0.97 H new ATOM 0 HG3 GLU A 5 -0.635 -3.307 -6.678 1.00 0.97 H new ATOM 72 N CYS A 6 -0.087 -0.245 -4.853 1.00 0.54 N ATOM 73 CA CYS A 6 0.775 -0.366 -3.645 1.00 0.54 C ATOM 74 C CYS A 6 0.039 0.188 -2.429 1.00 0.58 C ATOM 75 O CYS A 6 0.194 -0.305 -1.332 1.00 0.67 O ATOM 76 CB CYS A 6 2.097 0.400 -3.864 1.00 0.45 C ATOM 77 SG CYS A 6 3.201 -0.243 -5.139 1.00 0.38 S ATOM 0 H CYS A 6 0.011 0.619 -5.386 1.00 0.54 H new ATOM 0 HA CYS A 6 1.004 -1.417 -3.471 1.00 0.54 H new ATOM 0 HB2 CYS A 6 1.855 1.433 -4.112 1.00 0.45 H new ATOM 0 HB3 CYS A 6 2.641 0.418 -2.920 1.00 0.45 H new ATOM 82 N CYS A 7 -0.778 1.183 -2.637 1.00 0.55 N ATOM 83 CA CYS A 7 -1.509 1.734 -1.472 1.00 0.59 C ATOM 84 C CYS A 7 -2.756 0.887 -1.255 1.00 0.58 C ATOM 85 O CYS A 7 -3.405 0.946 -0.229 1.00 1.01 O ATOM 86 CB CYS A 7 -1.919 3.183 -1.781 1.00 0.85 C ATOM 87 SG CYS A 7 -1.494 4.444 -0.551 1.00 1.64 S ATOM 0 H CYS A 7 -0.965 1.625 -3.537 1.00 0.55 H new ATOM 0 HA CYS A 7 -0.883 1.719 -0.579 1.00 0.59 H new ATOM 0 HB2 CYS A 7 -1.463 3.468 -2.729 1.00 0.85 H new ATOM 0 HB3 CYS A 7 -2.999 3.205 -1.928 1.00 0.85 H new ATOM 92 N LEU A 8 -3.052 0.110 -2.264 1.00 0.50 N ATOM 93 CA LEU A 8 -4.228 -0.781 -2.227 1.00 0.40 C ATOM 94 C LEU A 8 -3.841 -2.211 -1.807 1.00 0.45 C ATOM 95 O LEU A 8 -4.492 -2.807 -0.972 1.00 0.28 O ATOM 96 CB LEU A 8 -4.778 -0.789 -3.667 1.00 0.42 C ATOM 97 CG LEU A 8 -5.609 0.461 -3.965 1.00 0.97 C ATOM 98 CD1 LEU A 8 -7.044 0.237 -3.487 1.00 1.87 C ATOM 99 CD2 LEU A 8 -5.023 1.708 -3.300 1.00 3.79 C ATOM 0 H LEU A 8 -2.510 0.061 -3.127 1.00 0.50 H new ATOM 0 HA LEU A 8 -4.961 -0.431 -1.500 1.00 0.40 H new ATOM 0 HB2 LEU A 8 -3.949 -0.851 -4.372 1.00 0.42 H new ATOM 0 HB3 LEU A 8 -5.391 -1.677 -3.817 1.00 0.42 H new ATOM 0 HG LEU A 8 -5.595 0.630 -5.042 1.00 0.97 H new ATOM 0 HD11 LEU A 8 -7.640 1.125 -3.697 1.00 1.87 H new ATOM 0 HD12 LEU A 8 -7.472 -0.619 -4.009 1.00 1.87 H new ATOM 0 HD13 LEU A 8 -7.044 0.045 -2.414 1.00 1.87 H new ATOM 0 HD21 LEU A 8 -5.643 2.572 -3.537 1.00 3.79 H new ATOM 0 HD22 LEU A 8 -4.997 1.566 -2.220 1.00 3.79 H new ATOM 0 HD23 LEU A 8 -4.011 1.876 -3.669 1.00 3.79 H new ATOM 111 N ARG A 9 -2.795 -2.740 -2.395 1.00 0.72 N ATOM 112 CA ARG A 9 -2.366 -4.122 -2.033 1.00 0.78 C ATOM 113 C ARG A 9 -0.847 -4.273 -2.175 1.00 0.69 C ATOM 114 O ARG A 9 -0.201 -3.448 -2.777 1.00 0.53 O ATOM 115 CB ARG A 9 -3.066 -5.120 -2.986 1.00 0.87 C ATOM 116 CG ARG A 9 -3.622 -4.431 -4.242 1.00 0.79 C ATOM 117 CD ARG A 9 -4.495 -5.439 -4.992 1.00 1.36 C ATOM 118 NE ARG A 9 -5.701 -5.724 -4.162 1.00 2.01 N ATOM 119 CZ ARG A 9 -6.678 -6.432 -4.658 1.00 2.72 C ATOM 120 NH1 ARG A 9 -7.136 -6.140 -5.845 1.00 2.57 N ATOM 121 NH2 ARG A 9 -7.171 -7.410 -3.947 1.00 3.58 N ATOM 0 H ARG A 9 -2.226 -2.277 -3.104 1.00 0.72 H new ATOM 0 HA ARG A 9 -2.639 -4.321 -0.997 1.00 0.78 H new ATOM 0 HB2 ARG A 9 -2.358 -5.895 -3.282 1.00 0.87 H new ATOM 0 HB3 ARG A 9 -3.879 -5.616 -2.456 1.00 0.87 H new ATOM 0 HG2 ARG A 9 -4.206 -3.553 -3.967 1.00 0.79 H new ATOM 0 HG3 ARG A 9 -2.807 -4.086 -4.879 1.00 0.79 H new ATOM 0 HD2 ARG A 9 -4.788 -5.039 -5.963 1.00 1.36 H new ATOM 0 HD3 ARG A 9 -3.938 -6.357 -5.180 1.00 1.36 H new ATOM 0 HE ARG A 9 -5.762 -5.366 -3.209 1.00 2.01 H new ATOM 0 HH11 ARG A 9 -6.730 -5.367 -6.372 1.00 2.57 H new ATOM 0 HH12 ARG A 9 -7.900 -6.685 -6.245 1.00 2.57 H new ATOM 0 HH21 ARG A 9 -6.792 -7.609 -3.021 1.00 3.58 H new ATOM 0 HH22 ARG A 9 -7.935 -7.975 -4.317 1.00 3.58 H new ATOM 135 N PRO A 10 -0.281 -5.304 -1.581 1.00 0.81 N ATOM 136 CA PRO A 10 1.163 -5.528 -1.665 1.00 0.74 C ATOM 137 C PRO A 10 1.710 -5.177 -3.038 1.00 0.69 C ATOM 138 O PRO A 10 0.992 -5.103 -4.015 1.00 0.66 O ATOM 139 CB PRO A 10 1.325 -7.027 -1.368 1.00 0.75 C ATOM 140 CG PRO A 10 -0.014 -7.511 -0.743 1.00 0.84 C ATOM 141 CD PRO A 10 -0.992 -6.323 -0.779 1.00 1.00 C ATOM 0 HA PRO A 10 1.718 -4.898 -0.969 1.00 0.74 H new ATOM 0 HB2 PRO A 10 1.547 -7.580 -2.281 1.00 0.75 H new ATOM 0 HB3 PRO A 10 2.155 -7.197 -0.682 1.00 0.75 H new ATOM 0 HG2 PRO A 10 -0.416 -8.356 -1.302 1.00 0.84 H new ATOM 0 HG3 PRO A 10 0.141 -7.851 0.281 1.00 0.84 H new ATOM 0 HD2 PRO A 10 -1.942 -6.601 -1.236 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -1.215 -5.958 0.224 1.00 1.00 H new ATOM 149 N CYS A 11 2.987 -4.979 -3.062 1.00 0.72 N ATOM 150 CA CYS A 11 3.685 -4.626 -4.294 1.00 0.69 C ATOM 151 C CYS A 11 5.152 -4.524 -3.927 1.00 0.78 C ATOM 152 O CYS A 11 5.945 -3.947 -4.635 1.00 0.75 O ATOM 153 CB CYS A 11 3.197 -3.256 -4.797 1.00 0.59 C ATOM 154 SG CYS A 11 4.114 -1.802 -4.235 1.00 0.52 S ATOM 0 H CYS A 11 3.590 -5.052 -2.243 1.00 0.72 H new ATOM 0 HA CYS A 11 3.507 -5.364 -5.077 1.00 0.69 H new ATOM 0 HB2 CYS A 11 3.216 -3.269 -5.887 1.00 0.59 H new ATOM 0 HB3 CYS A 11 2.156 -3.136 -4.498 1.00 0.59 H new ATOM 159 N SER A 12 5.465 -5.084 -2.791 1.00 0.88 N ATOM 160 CA SER A 12 6.874 -5.054 -2.318 1.00 1.01 C ATOM 161 C SER A 12 7.851 -5.283 -3.468 1.00 1.00 C ATOM 162 O SER A 12 7.546 -5.985 -4.411 1.00 1.00 O ATOM 163 CB SER A 12 7.061 -6.181 -1.294 1.00 1.19 C ATOM 164 OG SER A 12 7.053 -5.517 -0.040 1.00 1.69 O ATOM 0 H SER A 12 4.807 -5.559 -2.173 1.00 0.88 H new ATOM 0 HA SER A 12 7.075 -4.076 -1.881 1.00 1.01 H new ATOM 0 HB2 SER A 12 6.259 -6.916 -1.360 1.00 1.19 H new ATOM 0 HB3 SER A 12 7.997 -6.715 -1.456 1.00 1.19 H new ATOM 0 HG SER A 12 7.167 -6.174 0.679 1.00 1.69 H new ATOM 170 N VAL A 13 9.001 -4.666 -3.346 1.00 1.00 N ATOM 171 CA VAL A 13 10.067 -4.781 -4.376 1.00 0.98 C ATOM 172 C VAL A 13 9.924 -5.980 -5.274 1.00 1.03 C ATOM 173 O VAL A 13 9.938 -5.834 -6.466 1.00 0.94 O ATOM 174 CB VAL A 13 11.406 -4.842 -3.605 1.00 1.10 C ATOM 175 CG1 VAL A 13 11.921 -6.282 -3.427 1.00 1.24 C ATOM 176 CG2 VAL A 13 12.430 -4.045 -4.372 1.00 1.05 C ATOM 0 H VAL A 13 9.246 -4.073 -2.553 1.00 1.00 H new ATOM 0 HA VAL A 13 10.006 -3.924 -5.047 1.00 0.98 H new ATOM 0 HB VAL A 13 11.241 -4.432 -2.609 1.00 1.10 H new ATOM 0 HG11 VAL A 13 12.863 -6.266 -2.879 1.00 1.24 H new ATOM 0 HG12 VAL A 13 11.187 -6.865 -2.870 1.00 1.24 H new ATOM 0 HG13 VAL A 13 12.077 -6.736 -4.406 1.00 1.24 H new ATOM 0 HG21 VAL A 13 13.384 -4.075 -3.845 1.00 1.05 H new ATOM 0 HG22 VAL A 13 12.552 -4.472 -5.367 1.00 1.05 H new ATOM 0 HG23 VAL A 13 12.096 -3.011 -4.459 1.00 1.05 H new ATOM 186 N ASP A 14 9.736 -7.123 -4.720 1.00 1.19 N ATOM 187 CA ASP A 14 9.600 -8.304 -5.599 1.00 1.28 C ATOM 188 C ASP A 14 8.383 -8.205 -6.516 1.00 1.20 C ATOM 189 O ASP A 14 7.975 -9.178 -7.117 1.00 1.33 O ATOM 190 CB ASP A 14 9.461 -9.540 -4.723 1.00 1.51 C ATOM 191 CG ASP A 14 10.836 -9.937 -4.184 1.00 2.28 C ATOM 192 OD1 ASP A 14 11.632 -10.366 -5.000 1.00 2.82 O ATOM 193 OD2 ASP A 14 11.011 -9.786 -2.984 1.00 2.47 O ATOM 0 H ASP A 14 9.670 -7.298 -3.717 1.00 1.19 H new ATOM 0 HA ASP A 14 10.485 -8.361 -6.232 1.00 1.28 H new ATOM 0 HB2 ASP A 14 8.778 -9.339 -3.897 1.00 1.51 H new ATOM 0 HB3 ASP A 14 9.033 -10.361 -5.298 1.00 1.51 H new ATOM 198 N VAL A 15 7.838 -7.033 -6.600 1.00 1.02 N ATOM 199 CA VAL A 15 6.646 -6.815 -7.464 1.00 0.95 C ATOM 200 C VAL A 15 6.827 -5.518 -8.247 1.00 0.77 C ATOM 201 O VAL A 15 6.310 -5.367 -9.336 1.00 0.76 O ATOM 202 CB VAL A 15 5.407 -6.669 -6.576 1.00 0.97 C ATOM 203 CG1 VAL A 15 4.179 -6.460 -7.459 1.00 0.96 C ATOM 204 CG2 VAL A 15 5.205 -7.920 -5.720 1.00 1.13 C ATOM 0 H VAL A 15 8.167 -6.205 -6.104 1.00 1.02 H new ATOM 0 HA VAL A 15 6.530 -7.657 -8.146 1.00 0.95 H new ATOM 0 HB VAL A 15 5.547 -5.813 -5.916 1.00 0.97 H new ATOM 0 HG11 VAL A 15 3.294 -6.355 -6.832 1.00 0.96 H new ATOM 0 HG12 VAL A 15 4.310 -5.557 -8.056 1.00 0.96 H new ATOM 0 HG13 VAL A 15 4.056 -7.318 -8.120 1.00 0.96 H new ATOM 0 HG21 VAL A 15 4.320 -7.795 -5.097 1.00 1.13 H new ATOM 0 HG22 VAL A 15 5.074 -8.787 -6.368 1.00 1.13 H new ATOM 0 HG23 VAL A 15 6.078 -8.071 -5.085 1.00 1.13 H new ATOM 214 N LEU A 16 7.559 -4.600 -7.665 1.00 0.67 N ATOM 215 CA LEU A 16 7.796 -3.307 -8.351 1.00 0.48 C ATOM 216 C LEU A 16 8.942 -3.522 -9.292 1.00 0.47 C ATOM 217 O LEU A 16 9.071 -2.877 -10.310 1.00 0.39 O ATOM 218 CB LEU A 16 8.223 -2.247 -7.333 1.00 0.42 C ATOM 219 CG LEU A 16 7.020 -1.832 -6.498 1.00 0.45 C ATOM 220 CD1 LEU A 16 7.486 -1.497 -5.078 1.00 0.47 C ATOM 221 CD2 LEU A 16 6.373 -0.598 -7.128 1.00 0.44 C ATOM 0 H LEU A 16 7.998 -4.696 -6.749 1.00 0.67 H new ATOM 0 HA LEU A 16 6.892 -2.977 -8.862 1.00 0.48 H new ATOM 0 HB2 LEU A 16 9.008 -2.642 -6.688 1.00 0.42 H new ATOM 0 HB3 LEU A 16 8.639 -1.380 -7.847 1.00 0.42 H new ATOM 0 HG LEU A 16 6.295 -2.645 -6.462 1.00 0.45 H new ATOM 0 HD11 LEU A 16 6.629 -1.199 -4.475 1.00 0.47 H new ATOM 0 HD12 LEU A 16 7.956 -2.374 -4.633 1.00 0.47 H new ATOM 0 HD13 LEU A 16 8.206 -0.679 -5.115 1.00 0.47 H new ATOM 0 HD21 LEU A 16 5.510 -0.296 -6.534 1.00 0.44 H new ATOM 0 HD22 LEU A 16 7.096 0.217 -7.158 1.00 0.44 H new ATOM 0 HD23 LEU A 16 6.050 -0.834 -8.142 1.00 0.44 H new ATOM 233 N LEU A 17 9.768 -4.437 -8.901 1.00 0.57 N ATOM 234 CA LEU A 17 10.931 -4.756 -9.722 1.00 0.58 C ATOM 235 C LEU A 17 10.445 -5.199 -11.085 1.00 0.65 C ATOM 236 O LEU A 17 11.193 -5.285 -12.039 1.00 0.69 O ATOM 237 CB LEU A 17 11.635 -5.893 -8.998 1.00 0.72 C ATOM 238 CG LEU A 17 12.806 -5.311 -8.235 1.00 0.63 C ATOM 239 CD1 LEU A 17 13.390 -6.377 -7.301 1.00 0.85 C ATOM 240 CD2 LEU A 17 13.882 -4.835 -9.218 1.00 0.41 C ATOM 0 H LEU A 17 9.679 -4.977 -8.040 1.00 0.57 H new ATOM 0 HA LEU A 17 11.605 -3.911 -9.864 1.00 0.58 H new ATOM 0 HB2 LEU A 17 10.947 -6.394 -8.316 1.00 0.72 H new ATOM 0 HB3 LEU A 17 11.980 -6.642 -9.711 1.00 0.72 H new ATOM 0 HG LEU A 17 12.464 -4.462 -7.643 1.00 0.63 H new ATOM 0 HD11 LEU A 17 14.233 -5.957 -6.752 1.00 0.85 H new ATOM 0 HD12 LEU A 17 12.624 -6.703 -6.597 1.00 0.85 H new ATOM 0 HD13 LEU A 17 13.729 -7.230 -7.889 1.00 0.85 H new ATOM 0 HD21 LEU A 17 14.722 -4.417 -8.663 1.00 0.41 H new ATOM 0 HD22 LEU A 17 14.226 -5.678 -9.817 1.00 0.41 H new ATOM 0 HD23 LEU A 17 13.464 -4.071 -9.873 1.00 0.41 H new ATOM 252 N SER A 18 9.178 -5.474 -11.123 1.00 0.73 N ATOM 253 CA SER A 18 8.551 -5.918 -12.391 1.00 0.84 C ATOM 254 C SER A 18 7.877 -4.750 -13.113 1.00 0.80 C ATOM 255 O SER A 18 7.571 -4.844 -14.284 1.00 0.89 O ATOM 256 CB SER A 18 7.484 -6.969 -12.067 1.00 1.00 C ATOM 257 OG SER A 18 7.530 -7.869 -13.165 1.00 0.68 O ATOM 0 H SER A 18 8.545 -5.410 -10.326 1.00 0.73 H new ATOM 0 HA SER A 18 9.327 -6.328 -13.037 1.00 0.84 H new ATOM 0 HB2 SER A 18 7.699 -7.477 -11.127 1.00 1.00 H new ATOM 0 HB3 SER A 18 6.498 -6.516 -11.966 1.00 1.00 H new ATOM 0 HG SER A 18 6.870 -8.581 -13.032 1.00 0.68 H new ATOM 263 N TYR A 19 7.646 -3.665 -12.406 1.00 0.69 N ATOM 264 CA TYR A 19 6.993 -2.513 -13.072 1.00 0.69 C ATOM 265 C TYR A 19 7.968 -1.842 -14.031 1.00 0.67 C ATOM 266 O TYR A 19 7.569 -1.152 -14.947 1.00 0.74 O ATOM 267 CB TYR A 19 6.569 -1.494 -12.009 1.00 0.56 C ATOM 268 CG TYR A 19 5.158 -1.835 -11.531 1.00 0.69 C ATOM 269 CD1 TYR A 19 4.876 -3.090 -11.042 1.00 0.77 C ATOM 270 CD2 TYR A 19 4.141 -0.901 -11.609 1.00 0.76 C ATOM 271 CE1 TYR A 19 3.600 -3.414 -10.640 1.00 0.91 C ATOM 272 CE2 TYR A 19 2.864 -1.224 -11.206 1.00 0.88 C ATOM 273 CZ TYR A 19 2.582 -2.484 -10.717 1.00 0.96 C ATOM 274 OH TYR A 19 1.303 -2.812 -10.316 1.00 1.11 O ATOM 0 H TYR A 19 7.878 -3.538 -11.421 1.00 0.69 H new ATOM 0 HA TYR A 19 6.124 -2.868 -13.627 1.00 0.69 H new ATOM 0 HB2 TYR A 19 7.266 -1.512 -11.171 1.00 0.56 H new ATOM 0 HB3 TYR A 19 6.594 -0.486 -12.422 1.00 0.56 H new ATOM 0 HD1 TYR A 19 5.662 -3.827 -10.973 1.00 0.77 H new ATOM 0 HD2 TYR A 19 4.349 0.088 -11.988 1.00 0.76 H new ATOM 0 HE1 TYR A 19 3.393 -4.404 -10.261 1.00 0.91 H new ATOM 0 HE2 TYR A 19 2.078 -0.486 -11.273 1.00 0.88 H new ATOM 0 HH TYR A 19 0.714 -2.039 -10.438 1.00 1.11 H new ATOM 284 N CYS A 20 9.233 -2.068 -13.802 1.00 0.60 N ATOM 285 CA CYS A 20 10.251 -1.452 -14.692 1.00 0.60 C ATOM 286 C CYS A 20 10.157 -2.023 -16.103 1.00 0.72 C ATOM 287 O CYS A 20 10.947 -1.577 -16.921 1.00 0.83 O ATOM 288 CB CYS A 20 11.634 -1.762 -14.119 1.00 0.96 C ATOM 289 SG CYS A 20 12.323 -0.575 -12.940 1.00 1.48 S ATOM 290 OXT CYS A 20 9.304 -2.873 -16.288 1.00 0.87 O ATOM 0 H CYS A 20 9.600 -2.646 -13.046 1.00 0.60 H new ATOM 0 HA CYS A 20 10.080 -0.377 -14.745 1.00 0.60 H new ATOM 0 HB2 CYS A 20 11.587 -2.735 -13.631 1.00 0.96 H new ATOM 0 HB3 CYS A 20 12.332 -1.856 -14.951 1.00 0.96 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 -3.551 -8.246 9.635 1.00 7.85 N HETATM 297 CA PCA B -2 -2.661 -8.041 10.810 1.00 5.78 C HETATM 298 CB PCA B -2 -2.803 -9.327 11.644 1.00 5.13 C HETATM 299 CG PCA B -2 -3.758 -10.228 10.855 1.00 7.09 C HETATM 300 CD PCA B -2 -4.151 -9.395 9.641 1.00 8.44 C HETATM 301 OE PCA B -2 -4.933 -9.784 8.795 1.00 10.19 O HETATM 302 C PCA B -2 -1.206 -7.871 10.382 1.00 5.32 C HETATM 303 O PCA B -2 -0.903 -7.867 9.207 1.00 5.57 O HETATM 0 H2 PCA B -2 -4.533 -8.358 9.959 1.00 7.85 H new HETATM 0 HA PCA B -2 -2.936 -7.142 11.361 1.00 5.78 H new HETATM 0 HB2 PCA B -2 -1.836 -9.810 11.786 1.00 5.13 H new HETATM 0 HB3 PCA B -2 -3.200 -9.109 12.636 1.00 5.13 H new HETATM 0 HG2 PCA B -2 -3.273 -11.158 10.558 1.00 7.09 H new HETATM 0 HG3 PCA B -2 -4.630 -10.499 11.450 1.00 7.09 H new ATOM 310 N GLN B -1 -0.340 -7.739 11.355 1.00 5.24 N ATOM 311 CA GLN B -1 1.115 -7.566 11.066 1.00 4.96 C ATOM 312 C GLN B -1 1.559 -8.323 9.800 1.00 4.59 C ATOM 313 O GLN B -1 1.800 -9.510 9.862 1.00 5.67 O ATOM 314 CB GLN B -1 1.894 -8.167 12.243 1.00 6.16 C ATOM 315 CG GLN B -1 1.312 -7.648 13.557 1.00 5.78 C ATOM 316 CD GLN B -1 2.321 -7.879 14.684 1.00 5.70 C ATOM 317 OE1 GLN B -1 2.123 -7.456 15.805 1.00 4.75 O ATOM 318 NE2 GLN B -1 3.415 -8.544 14.429 1.00 7.07 N ATOM 0 H GLN B -1 -0.582 -7.744 12.346 1.00 5.24 H new ATOM 0 HA GLN B -1 1.305 -6.503 10.918 1.00 4.96 H new ATOM 0 HB2 GLN B -1 1.838 -9.255 12.213 1.00 6.16 H new ATOM 0 HB3 GLN B -1 2.948 -7.900 12.169 1.00 6.16 H new ATOM 0 HG2 GLN B -1 1.082 -6.586 13.472 1.00 5.78 H new ATOM 0 HG3 GLN B -1 0.376 -8.160 13.781 1.00 5.78 H new ATOM 0 HE21 GLN B -1 3.587 -8.902 13.489 1.00 7.07 H new ATOM 0 HE22 GLN B -1 4.098 -8.706 15.169 1.00 7.07 H new ATOM 327 N PRO B 0 1.661 -7.644 8.669 1.00 3.22 N ATOM 328 CA PRO B 0 2.082 -8.306 7.429 1.00 3.16 C ATOM 329 C PRO B 0 3.598 -8.553 7.484 1.00 2.70 C ATOM 330 O PRO B 0 4.137 -8.788 8.547 1.00 3.47 O ATOM 331 CB PRO B 0 1.714 -7.292 6.316 1.00 2.54 C ATOM 332 CG PRO B 0 1.389 -5.946 7.003 1.00 1.64 C ATOM 333 CD PRO B 0 1.367 -6.199 8.516 1.00 1.91 C ATOM 0 HA PRO B 0 1.609 -9.274 7.262 1.00 3.16 H new ATOM 0 HB2 PRO B 0 2.541 -7.175 5.615 1.00 2.54 H new ATOM 0 HB3 PRO B 0 0.858 -7.646 5.742 1.00 2.54 H new ATOM 0 HG2 PRO B 0 2.137 -5.195 6.750 1.00 1.64 H new ATOM 0 HG3 PRO B 0 0.426 -5.564 6.663 1.00 1.64 H new ATOM 0 HD2 PRO B 0 2.110 -5.589 9.029 1.00 1.91 H new ATOM 0 HD3 PRO B 0 0.397 -5.946 8.944 1.00 1.91 H new ATOM 341 N GLN B 1 4.249 -8.501 6.353 1.00 1.93 N ATOM 342 CA GLN B 1 5.724 -8.727 6.322 1.00 1.49 C ATOM 343 C GLN B 1 6.421 -7.511 5.730 1.00 0.92 C ATOM 344 O GLN B 1 6.961 -7.566 4.644 1.00 1.76 O ATOM 345 CB GLN B 1 6.016 -9.936 5.437 1.00 1.25 C ATOM 346 CG GLN B 1 5.671 -11.196 6.219 1.00 1.57 C ATOM 347 CD GLN B 1 5.920 -12.423 5.340 1.00 2.49 C ATOM 348 OE1 GLN B 1 7.002 -12.626 4.826 1.00 3.11 O ATOM 349 NE2 GLN B 1 4.943 -13.266 5.140 1.00 3.62 N ATOM 0 H GLN B 1 3.822 -8.311 5.446 1.00 1.93 H new ATOM 0 HA GLN B 1 6.086 -8.897 7.336 1.00 1.49 H new ATOM 0 HB2 GLN B 1 5.429 -9.886 4.520 1.00 1.25 H new ATOM 0 HB3 GLN B 1 7.066 -9.947 5.143 1.00 1.25 H new ATOM 0 HG2 GLN B 1 6.277 -11.254 7.123 1.00 1.57 H new ATOM 0 HG3 GLN B 1 4.628 -11.167 6.535 1.00 1.57 H new ATOM 0 HE21 GLN B 1 4.032 -13.102 5.568 1.00 3.62 H new ATOM 0 HE22 GLN B 1 5.091 -14.089 4.555 1.00 3.62 H new ATOM 358 N ALA B 2 6.397 -6.439 6.465 1.00 1.43 N ATOM 359 CA ALA B 2 7.048 -5.200 5.973 1.00 2.24 C ATOM 360 C ALA B 2 6.505 -4.850 4.593 1.00 2.48 C ATOM 361 O ALA B 2 6.883 -5.447 3.603 1.00 3.23 O ATOM 362 CB ALA B 2 8.555 -5.427 5.873 1.00 3.35 C ATOM 0 H ALA B 2 5.956 -6.367 7.382 1.00 1.43 H new ATOM 0 HA ALA B 2 6.841 -4.384 6.665 1.00 2.24 H new ATOM 0 HB1 ALA B 2 9.037 -4.518 5.512 1.00 3.35 H new ATOM 0 HB2 ALA B 2 8.951 -5.681 6.856 1.00 3.35 H new ATOM 0 HB3 ALA B 2 8.755 -6.244 5.179 1.00 3.35 H new ATOM 368 N VAL B 3 5.637 -3.881 4.548 1.00 2.17 N ATOM 369 CA VAL B 3 5.054 -3.486 3.237 1.00 2.83 C ATOM 370 C VAL B 3 4.584 -2.036 3.181 1.00 2.79 C ATOM 371 O VAL B 3 4.137 -1.595 2.151 1.00 3.11 O ATOM 372 CB VAL B 3 3.814 -4.340 3.042 1.00 2.75 C ATOM 373 CG1 VAL B 3 4.140 -5.551 2.163 1.00 4.73 C ATOM 374 CG2 VAL B 3 3.333 -4.801 4.421 1.00 3.54 C ATOM 0 H VAL B 3 5.308 -3.349 5.354 1.00 2.17 H new ATOM 0 HA VAL B 3 5.828 -3.616 2.481 1.00 2.83 H new ATOM 0 HB VAL B 3 3.034 -3.763 2.546 1.00 2.75 H new ATOM 0 HG11 VAL B 3 3.243 -6.156 2.030 1.00 4.73 H new ATOM 0 HG12 VAL B 3 4.495 -5.210 1.191 1.00 4.73 H new ATOM 0 HG13 VAL B 3 4.914 -6.150 2.642 1.00 4.73 H new ATOM 0 HG21 VAL B 3 2.441 -5.418 4.308 1.00 3.54 H new ATOM 0 HG22 VAL B 3 4.118 -5.383 4.904 1.00 3.54 H new ATOM 0 HG23 VAL B 3 3.097 -3.931 5.034 1.00 3.54 H new ATOM 384 N HIS B 4 4.672 -1.355 4.286 1.00 2.38 N ATOM 385 CA HIS B 4 4.239 0.081 4.354 1.00 2.28 C ATOM 386 C HIS B 4 4.380 0.775 3.006 1.00 2.46 C ATOM 387 O HIS B 4 5.359 1.430 2.706 1.00 4.28 O ATOM 388 CB HIS B 4 5.120 0.775 5.393 1.00 2.10 C ATOM 389 CG HIS B 4 5.847 -0.324 6.157 1.00 1.83 C ATOM 390 ND1 HIS B 4 5.519 -0.750 7.303 1.00 1.33 N ATOM 391 CD2 HIS B 4 6.868 -1.155 5.743 1.00 2.19 C ATOM 392 CE1 HIS B 4 6.230 -1.761 7.624 1.00 1.48 C ATOM 393 NE2 HIS B 4 7.113 -2.069 6.689 1.00 2.00 N ATOM 0 H HIS B 4 5.030 -1.732 5.163 1.00 2.38 H new ATOM 0 HA HIS B 4 3.186 0.132 4.630 1.00 2.28 H new ATOM 0 HB2 HIS B 4 5.831 1.446 4.911 1.00 2.10 H new ATOM 0 HB3 HIS B 4 4.517 1.381 6.068 1.00 2.10 H new ATOM 0 HD1 HIS B 4 4.789 -0.343 7.888 1.00 1.33 H new ATOM 0 HD2 HIS B 4 7.389 -1.079 4.800 1.00 2.19 H new ATOM 0 HE1 HIS B 4 6.123 -2.302 8.552 1.00 1.48 H new ATOM 401 N THR B 5 3.368 0.595 2.222 1.00 0.75 N ATOM 402 CA THR B 5 3.358 1.205 0.873 1.00 0.70 C ATOM 403 C THR B 5 3.155 2.716 0.938 1.00 0.71 C ATOM 404 O THR B 5 2.751 3.266 1.943 1.00 0.56 O ATOM 405 CB THR B 5 2.228 0.555 0.068 1.00 0.66 C ATOM 406 OG1 THR B 5 1.116 0.515 0.945 1.00 0.64 O ATOM 407 CG2 THR B 5 2.550 -0.924 -0.221 1.00 0.81 C ATOM 0 H THR B 5 2.540 0.048 2.457 1.00 0.75 H new ATOM 0 HA THR B 5 4.322 1.033 0.395 1.00 0.70 H new ATOM 0 HB THR B 5 2.071 1.103 -0.861 1.00 0.66 H new ATOM 0 HG1 THR B 5 0.327 0.198 0.458 1.00 0.64 H new ATOM 0 HG21 THR B 5 1.736 -1.368 -0.794 1.00 0.81 H new ATOM 0 HG22 THR B 5 3.475 -0.990 -0.794 1.00 0.81 H new ATOM 0 HG23 THR B 5 2.667 -1.461 0.720 1.00 0.81 H new ATOM 415 N TYR B 6 3.457 3.344 -0.161 1.00 0.92 N ATOM 416 CA TYR B 6 3.327 4.813 -0.275 1.00 0.98 C ATOM 417 C TYR B 6 2.073 5.172 -1.074 1.00 0.91 C ATOM 418 O TYR B 6 1.200 4.345 -1.240 1.00 1.00 O ATOM 419 CB TYR B 6 4.582 5.217 -1.025 1.00 0.84 C ATOM 420 CG TYR B 6 5.527 4.031 -0.861 1.00 0.79 C ATOM 421 CD1 TYR B 6 6.061 3.736 0.376 1.00 0.90 C ATOM 422 CD2 TYR B 6 5.735 3.150 -1.900 1.00 0.65 C ATOM 423 CE1 TYR B 6 6.780 2.584 0.568 1.00 0.89 C ATOM 424 CE2 TYR B 6 6.450 1.993 -1.709 1.00 0.64 C ATOM 425 CZ TYR B 6 6.984 1.699 -0.470 1.00 0.76 C ATOM 426 OH TYR B 6 7.709 0.540 -0.275 1.00 0.77 O ATOM 0 H TYR B 6 3.797 2.884 -1.005 1.00 0.92 H new ATOM 0 HA TYR B 6 3.229 5.317 0.687 1.00 0.98 H new ATOM 0 HB2 TYR B 6 4.370 5.412 -2.076 1.00 0.84 H new ATOM 0 HB3 TYR B 6 5.014 6.128 -0.612 1.00 0.84 H new ATOM 0 HD1 TYR B 6 5.912 4.418 1.200 1.00 0.90 H new ATOM 0 HD2 TYR B 6 5.331 3.372 -2.877 1.00 0.65 H new ATOM 0 HE1 TYR B 6 7.191 2.367 1.543 1.00 0.89 H new ATOM 0 HE2 TYR B 6 6.595 1.309 -2.532 1.00 0.64 H new ATOM 0 HH TYR B 6 7.751 0.035 -1.114 1.00 0.77 H new ATOM 436 N CYS B 7 1.989 6.379 -1.560 1.00 0.87 N ATOM 437 CA CYS B 7 0.773 6.746 -2.342 1.00 0.82 C ATOM 438 C CYS B 7 1.029 7.937 -3.258 1.00 0.58 C ATOM 439 O CYS B 7 1.265 9.036 -2.796 1.00 0.90 O ATOM 440 CB CYS B 7 -0.340 7.119 -1.356 1.00 1.32 C ATOM 441 SG CYS B 7 -1.894 6.198 -1.470 1.00 1.50 S ATOM 0 H CYS B 7 2.690 7.112 -1.454 1.00 0.87 H new ATOM 0 HA CYS B 7 0.492 5.894 -2.962 1.00 0.82 H new ATOM 0 HB2 CYS B 7 0.050 6.998 -0.345 1.00 1.32 H new ATOM 0 HB3 CYS B 7 -0.565 8.178 -1.486 1.00 1.32 H new ATOM 446 N GLY B 8 0.960 7.695 -4.543 1.00 0.14 N ATOM 447 CA GLY B 8 1.194 8.794 -5.515 1.00 0.25 C ATOM 448 C GLY B 8 2.574 9.408 -5.306 1.00 0.44 C ATOM 449 O GLY B 8 3.086 9.411 -4.211 1.00 0.52 O ATOM 0 H GLY B 8 0.752 6.785 -4.955 1.00 0.14 H new ATOM 0 HA2 GLY B 8 1.110 8.412 -6.532 1.00 0.25 H new ATOM 0 HA3 GLY B 8 0.427 9.560 -5.398 1.00 0.25 H new ATOM 453 N ARG B 9 3.148 9.881 -6.381 1.00 0.60 N ATOM 454 CA ARG B 9 4.505 10.512 -6.301 1.00 0.82 C ATOM 455 C ARG B 9 5.575 9.531 -5.857 1.00 0.89 C ATOM 456 O ARG B 9 6.454 9.189 -6.619 1.00 1.00 O ATOM 457 CB ARG B 9 4.463 11.631 -5.287 1.00 0.86 C ATOM 458 CG ARG B 9 5.761 12.417 -5.387 1.00 1.14 C ATOM 459 CD ARG B 9 5.703 13.557 -4.385 1.00 1.87 C ATOM 460 NE ARG B 9 4.962 14.702 -4.993 1.00 2.77 N ATOM 461 CZ ARG B 9 5.620 15.749 -5.410 1.00 4.00 C ATOM 462 NH1 ARG B 9 6.564 15.593 -6.296 1.00 4.31 N ATOM 463 NH2 ARG B 9 5.307 16.921 -4.929 1.00 5.21 N ATOM 0 H ARG B 9 2.737 9.859 -7.314 1.00 0.60 H new ATOM 0 HA ARG B 9 4.756 10.870 -7.300 1.00 0.82 H new ATOM 0 HB2 ARG B 9 3.610 12.282 -5.476 1.00 0.86 H new ATOM 0 HB3 ARG B 9 4.340 11.228 -4.282 1.00 0.86 H new ATOM 0 HG2 ARG B 9 6.614 11.771 -5.179 1.00 1.14 H new ATOM 0 HG3 ARG B 9 5.894 12.805 -6.397 1.00 1.14 H new ATOM 0 HD2 ARG B 9 5.207 13.230 -3.471 1.00 1.87 H new ATOM 0 HD3 ARG B 9 6.711 13.866 -4.107 1.00 1.87 H new ATOM 0 HE ARG B 9 3.947 14.666 -5.082 1.00 2.77 H new ATOM 0 HH11 ARG B 9 6.779 14.662 -6.653 1.00 4.31 H new ATOM 0 HH12 ARG B 9 7.087 16.402 -6.632 1.00 4.31 H new ATOM 0 HH21 ARG B 9 4.560 17.006 -4.240 1.00 5.21 H new ATOM 0 HH22 ARG B 9 5.809 17.752 -5.242 1.00 5.21 H new ATOM 477 N HIS B 10 5.522 9.134 -4.615 1.00 0.86 N ATOM 478 CA HIS B 10 6.544 8.180 -4.139 1.00 1.02 C ATOM 479 C HIS B 10 6.549 6.970 -5.053 1.00 0.88 C ATOM 480 O HIS B 10 7.416 6.127 -4.979 1.00 0.96 O ATOM 481 CB HIS B 10 6.211 7.776 -2.706 1.00 1.06 C ATOM 482 CG HIS B 10 6.314 9.039 -1.857 1.00 1.18 C ATOM 483 ND1 HIS B 10 7.359 9.746 -1.720 1.00 1.12 N ATOM 484 CD2 HIS B 10 5.331 9.718 -1.177 1.00 1.37 C ATOM 485 CE1 HIS B 10 7.106 10.791 -1.026 1.00 1.24 C ATOM 486 NE2 HIS B 10 5.840 10.842 -0.643 1.00 1.41 N ATOM 0 H HIS B 10 4.828 9.425 -3.927 1.00 0.86 H new ATOM 0 HA HIS B 10 7.534 8.635 -4.155 1.00 1.02 H new ATOM 0 HB2 HIS B 10 5.209 7.351 -2.647 1.00 1.06 H new ATOM 0 HB3 HIS B 10 6.902 7.013 -2.349 1.00 1.06 H new ATOM 0 HD2 HIS B 10 4.304 9.397 -1.085 1.00 1.37 H new ATOM 0 HE1 HIS B 10 7.840 11.544 -0.781 1.00 1.24 H new ATOM 0 HE2 HIS B 10 5.370 11.554 -0.084 1.00 1.41 H new ATOM 494 N LEU B 11 5.559 6.917 -5.904 1.00 0.69 N ATOM 495 CA LEU B 11 5.466 5.789 -6.848 1.00 0.65 C ATOM 496 C LEU B 11 6.219 6.172 -8.116 1.00 0.79 C ATOM 497 O LEU B 11 6.724 5.320 -8.825 1.00 0.87 O ATOM 498 CB LEU B 11 3.985 5.534 -7.205 1.00 0.57 C ATOM 499 CG LEU B 11 3.191 5.000 -5.993 1.00 0.85 C ATOM 500 CD1 LEU B 11 3.634 3.575 -5.627 1.00 1.02 C ATOM 501 CD2 LEU B 11 3.374 5.924 -4.786 1.00 1.09 C ATOM 0 H LEU B 11 4.815 7.611 -5.979 1.00 0.69 H new ATOM 0 HA LEU B 11 5.890 4.890 -6.401 1.00 0.65 H new ATOM 0 HB2 LEU B 11 3.531 6.460 -7.559 1.00 0.57 H new ATOM 0 HB3 LEU B 11 3.926 4.817 -8.024 1.00 0.57 H new ATOM 0 HG LEU B 11 2.137 4.975 -6.269 1.00 0.85 H new ATOM 0 HD11 LEU B 11 3.059 3.224 -4.770 1.00 1.02 H new ATOM 0 HD12 LEU B 11 3.464 2.912 -6.475 1.00 1.02 H new ATOM 0 HD13 LEU B 11 4.695 3.577 -5.375 1.00 1.02 H new ATOM 0 HD21 LEU B 11 2.808 5.534 -3.940 1.00 1.09 H new ATOM 0 HD22 LEU B 11 4.431 5.975 -4.523 1.00 1.09 H new ATOM 0 HD23 LEU B 11 3.014 6.922 -5.034 1.00 1.09 H new ATOM 513 N ALA B 12 6.278 7.459 -8.380 1.00 0.83 N ATOM 514 CA ALA B 12 7.004 7.904 -9.601 1.00 0.97 C ATOM 515 C ALA B 12 8.483 8.062 -9.276 1.00 1.06 C ATOM 516 O ALA B 12 9.323 8.132 -10.153 1.00 1.16 O ATOM 517 CB ALA B 12 6.453 9.266 -10.046 1.00 1.15 C ATOM 0 H ALA B 12 5.864 8.200 -7.814 1.00 0.83 H new ATOM 0 HA ALA B 12 6.871 7.167 -10.393 1.00 0.97 H new ATOM 0 HB1 ALA B 12 6.981 9.598 -10.940 1.00 1.15 H new ATOM 0 HB2 ALA B 12 5.389 9.174 -10.266 1.00 1.15 H new ATOM 0 HB3 ALA B 12 6.597 9.995 -9.248 1.00 1.15 H new ATOM 523 N ARG B 13 8.759 8.114 -8.003 1.00 1.08 N ATOM 524 CA ARG B 13 10.160 8.264 -7.547 1.00 1.24 C ATOM 525 C ARG B 13 10.716 6.890 -7.186 1.00 1.03 C ATOM 526 O ARG B 13 11.911 6.697 -7.083 1.00 1.03 O ATOM 527 CB ARG B 13 10.134 9.190 -6.309 1.00 1.53 C ATOM 528 CG ARG B 13 11.375 9.004 -5.419 1.00 1.40 C ATOM 529 CD ARG B 13 12.637 9.362 -6.206 1.00 1.18 C ATOM 530 NE ARG B 13 13.411 10.369 -5.430 1.00 1.68 N ATOM 531 CZ ARG B 13 13.116 11.634 -5.559 1.00 2.25 C ATOM 532 NH1 ARG B 13 13.059 12.147 -6.758 1.00 3.75 N ATOM 533 NH2 ARG B 13 12.884 12.340 -4.488 1.00 1.62 N ATOM 0 H ARG B 13 8.066 8.058 -7.257 1.00 1.08 H new ATOM 0 HA ARG B 13 10.796 8.692 -8.322 1.00 1.24 H new ATOM 0 HB2 ARG B 13 10.075 10.228 -6.635 1.00 1.53 H new ATOM 0 HB3 ARG B 13 9.236 8.988 -5.725 1.00 1.53 H new ATOM 0 HG2 ARG B 13 11.296 9.635 -4.534 1.00 1.40 H new ATOM 0 HG3 ARG B 13 11.433 7.973 -5.071 1.00 1.40 H new ATOM 0 HD2 ARG B 13 13.241 8.471 -6.378 1.00 1.18 H new ATOM 0 HD3 ARG B 13 12.372 9.761 -7.185 1.00 1.18 H new ATOM 0 HE ARG B 13 14.162 10.075 -4.806 1.00 1.68 H new ATOM 0 HH11 ARG B 13 13.243 11.561 -7.573 1.00 3.75 H new ATOM 0 HH12 ARG B 13 12.830 13.133 -6.880 1.00 3.75 H new ATOM 0 HH21 ARG B 13 12.934 11.903 -3.568 1.00 1.62 H new ATOM 0 HH22 ARG B 13 12.652 13.330 -4.570 1.00 1.62 H new ATOM 547 N THR B 14 9.822 5.962 -7.002 1.00 0.90 N ATOM 548 CA THR B 14 10.244 4.586 -6.651 1.00 0.78 C ATOM 549 C THR B 14 10.749 3.846 -7.889 1.00 0.59 C ATOM 550 O THR B 14 11.801 3.255 -7.868 1.00 0.61 O ATOM 551 CB THR B 14 9.023 3.856 -6.080 1.00 0.65 C ATOM 552 OG1 THR B 14 8.892 4.339 -4.757 1.00 0.83 O ATOM 553 CG2 THR B 14 9.287 2.359 -5.905 1.00 0.74 C ATOM 0 H THR B 14 8.815 6.101 -7.080 1.00 0.90 H new ATOM 0 HA THR B 14 11.054 4.620 -5.923 1.00 0.78 H new ATOM 0 HB THR B 14 8.169 4.012 -6.740 1.00 0.65 H new ATOM 0 HG1 THR B 14 8.472 5.224 -4.772 1.00 0.83 H new ATOM 0 HG21 THR B 14 8.398 1.878 -5.498 1.00 0.74 H new ATOM 0 HG22 THR B 14 9.529 1.917 -6.871 1.00 0.74 H new ATOM 0 HG23 THR B 14 10.123 2.215 -5.221 1.00 0.74 H new ATOM 561 N LEU B 15 10.008 3.913 -8.962 1.00 0.48 N ATOM 562 CA LEU B 15 10.471 3.202 -10.187 1.00 0.43 C ATOM 563 C LEU B 15 11.632 3.928 -10.819 1.00 0.64 C ATOM 564 O LEU B 15 12.063 3.605 -11.902 1.00 0.72 O ATOM 565 CB LEU B 15 9.312 3.101 -11.184 1.00 0.45 C ATOM 566 CG LEU B 15 8.142 2.354 -10.532 1.00 0.32 C ATOM 567 CD1 LEU B 15 7.078 2.081 -11.599 1.00 0.48 C ATOM 568 CD2 LEU B 15 8.646 1.022 -9.955 1.00 0.21 C ATOM 0 H LEU B 15 9.124 4.416 -9.044 1.00 0.48 H new ATOM 0 HA LEU B 15 10.804 2.202 -9.909 1.00 0.43 H new ATOM 0 HB2 LEU B 15 8.995 4.097 -11.492 1.00 0.45 H new ATOM 0 HB3 LEU B 15 9.636 2.577 -12.083 1.00 0.45 H new ATOM 0 HG LEU B 15 7.716 2.955 -9.729 1.00 0.32 H new ATOM 0 HD11 LEU B 15 6.239 1.550 -11.149 1.00 0.48 H new ATOM 0 HD12 LEU B 15 6.728 3.026 -12.014 1.00 0.48 H new ATOM 0 HD13 LEU B 15 7.508 1.472 -12.394 1.00 0.48 H new ATOM 0 HD21 LEU B 15 7.816 0.489 -9.491 1.00 0.21 H new ATOM 0 HD22 LEU B 15 9.065 0.414 -10.757 1.00 0.21 H new ATOM 0 HD23 LEU B 15 9.415 1.217 -9.208 1.00 0.21 H new ATOM 580 N ALA B 16 12.093 4.910 -10.119 1.00 0.80 N ATOM 581 CA ALA B 16 13.240 5.706 -10.623 1.00 1.02 C ATOM 582 C ALA B 16 14.439 5.364 -9.781 1.00 1.01 C ATOM 583 O ALA B 16 15.563 5.650 -10.132 1.00 1.15 O ATOM 584 CB ALA B 16 12.935 7.192 -10.481 1.00 1.28 C ATOM 0 H ALA B 16 11.726 5.202 -9.213 1.00 0.80 H new ATOM 0 HA ALA B 16 13.426 5.482 -11.673 1.00 1.02 H new ATOM 0 HB1 ALA B 16 13.779 7.774 -10.852 1.00 1.28 H new ATOM 0 HB2 ALA B 16 12.044 7.437 -11.058 1.00 1.28 H new ATOM 0 HB3 ALA B 16 12.764 7.430 -9.431 1.00 1.28 H new ATOM 590 N ASP B 17 14.141 4.789 -8.654 1.00 0.91 N ATOM 591 CA ASP B 17 15.200 4.385 -7.714 1.00 0.97 C ATOM 592 C ASP B 17 15.352 2.878 -7.813 1.00 0.73 C ATOM 593 O ASP B 17 16.394 2.334 -7.515 1.00 0.74 O ATOM 594 CB ASP B 17 14.773 4.769 -6.290 1.00 1.19 C ATOM 595 CG ASP B 17 15.998 5.234 -5.500 1.00 1.06 C ATOM 596 OD1 ASP B 17 17.028 4.603 -5.677 1.00 2.24 O ATOM 597 OD2 ASP B 17 15.835 6.193 -4.766 1.00 0.65 O ATOM 0 H ASP B 17 13.191 4.581 -8.345 1.00 0.91 H new ATOM 0 HA ASP B 17 16.143 4.878 -7.949 1.00 0.97 H new ATOM 0 HB2 ASP B 17 14.026 5.562 -6.324 1.00 1.19 H new ATOM 0 HB3 ASP B 17 14.310 3.916 -5.795 1.00 1.19 H new ATOM 602 N LEU B 18 14.292 2.229 -8.236 1.00 0.55 N ATOM 603 CA LEU B 18 14.362 0.756 -8.365 1.00 0.43 C ATOM 604 C LEU B 18 14.986 0.427 -9.708 1.00 0.28 C ATOM 605 O LEU B 18 15.928 -0.337 -9.787 1.00 0.29 O ATOM 606 CB LEU B 18 12.950 0.170 -8.322 1.00 0.47 C ATOM 607 CG LEU B 18 12.540 -0.176 -6.880 1.00 0.33 C ATOM 608 CD1 LEU B 18 13.207 -1.492 -6.467 1.00 2.59 C ATOM 609 CD2 LEU B 18 12.949 0.951 -5.918 1.00 2.83 C ATOM 0 H LEU B 18 13.401 2.655 -8.491 1.00 0.55 H new ATOM 0 HA LEU B 18 14.954 0.338 -7.550 1.00 0.43 H new ATOM 0 HB2 LEU B 18 12.243 0.885 -8.743 1.00 0.47 H new ATOM 0 HB3 LEU B 18 12.905 -0.726 -8.941 1.00 0.47 H new ATOM 0 HG LEU B 18 11.457 -0.287 -6.833 1.00 0.33 H new ATOM 0 HD11 LEU B 18 12.919 -1.741 -5.446 1.00 2.59 H new ATOM 0 HD12 LEU B 18 12.887 -2.289 -7.139 1.00 2.59 H new ATOM 0 HD13 LEU B 18 14.290 -1.384 -6.523 1.00 2.59 H new ATOM 0 HD21 LEU B 18 12.651 0.689 -4.903 1.00 2.83 H new ATOM 0 HD22 LEU B 18 14.030 1.087 -5.955 1.00 2.83 H new ATOM 0 HD23 LEU B 18 12.457 1.878 -6.213 1.00 2.83 H new ATOM 621 N CYS B 19 14.450 1.012 -10.752 1.00 0.32 N ATOM 622 CA CYS B 19 15.031 0.730 -12.086 1.00 0.49 C ATOM 623 C CYS B 19 16.499 1.071 -11.990 1.00 0.54 C ATOM 624 O CYS B 19 17.324 0.618 -12.758 1.00 0.75 O ATOM 625 CB CYS B 19 14.360 1.645 -13.116 1.00 0.61 C ATOM 626 SG CYS B 19 13.014 0.933 -14.095 1.00 0.89 S ATOM 0 H CYS B 19 13.658 1.654 -10.734 1.00 0.32 H new ATOM 0 HA CYS B 19 14.885 -0.308 -12.385 1.00 0.49 H new ATOM 0 HB2 CYS B 19 13.972 2.518 -12.591 1.00 0.61 H new ATOM 0 HB3 CYS B 19 15.127 2.001 -13.804 1.00 0.61 H new ATOM 631 N TRP B 20 16.766 1.879 -11.010 1.00 0.51 N ATOM 632 CA TRP B 20 18.138 2.325 -10.745 1.00 0.62 C ATOM 633 C TRP B 20 18.887 1.202 -10.046 1.00 0.54 C ATOM 634 O TRP B 20 20.017 0.919 -10.359 1.00 0.66 O ATOM 635 CB TRP B 20 18.022 3.535 -9.815 1.00 0.74 C ATOM 636 CG TRP B 20 19.051 4.599 -10.189 1.00 0.80 C ATOM 637 CD1 TRP B 20 18.854 5.563 -11.102 1.00 0.81 C ATOM 638 CD2 TRP B 20 20.263 4.717 -9.653 1.00 0.89 C ATOM 639 NE1 TRP B 20 20.002 6.248 -11.086 1.00 0.90 N ATOM 640 CE2 TRP B 20 20.933 5.788 -10.211 1.00 0.97 C ATOM 641 CE3 TRP B 20 20.869 3.954 -8.674 1.00 0.93 C ATOM 642 CZ2 TRP B 20 22.215 6.090 -9.793 1.00 1.10 C ATOM 643 CZ3 TRP B 20 22.150 4.258 -8.258 1.00 1.04 C ATOM 644 CH2 TRP B 20 22.821 5.326 -8.816 1.00 1.13 C ATOM 0 H TRP B 20 16.066 2.254 -10.370 1.00 0.51 H new ATOM 0 HA TRP B 20 18.672 2.585 -11.659 1.00 0.62 H new ATOM 0 HB2 TRP B 20 17.018 3.954 -9.878 1.00 0.74 H new ATOM 0 HB3 TRP B 20 18.173 3.222 -8.782 1.00 0.74 H new ATOM 0 HD1 TRP B 20 17.977 5.743 -11.706 1.00 0.81 H new ATOM 0 HE1 TRP B 20 20.166 7.056 -11.686 1.00 0.90 H new ATOM 0 HE3 TRP B 20 20.341 3.120 -8.234 1.00 0.93 H new ATOM 0 HZ2 TRP B 20 22.743 6.924 -10.231 1.00 1.10 H new ATOM 0 HZ3 TRP B 20 22.627 3.660 -7.496 1.00 1.04 H new ATOM 0 HH2 TRP B 20 23.822 5.565 -8.488 1.00 1.13 H new ATOM 655 N GLU B 21 18.231 0.571 -9.112 1.00 0.42 N ATOM 656 CA GLU B 21 18.904 -0.540 -8.393 1.00 0.41 C ATOM 657 C GLU B 21 18.615 -1.848 -9.118 1.00 0.57 C ATOM 658 O GLU B 21 18.910 -2.919 -8.627 1.00 1.08 O ATOM 659 CB GLU B 21 18.328 -0.643 -6.974 1.00 0.57 C ATOM 660 CG GLU B 21 18.808 0.537 -6.125 1.00 0.69 C ATOM 661 CD GLU B 21 18.781 0.127 -4.651 1.00 0.96 C ATOM 662 OE1 GLU B 21 19.785 -0.420 -4.222 1.00 1.08 O ATOM 663 OE2 GLU B 21 17.759 0.382 -4.037 1.00 1.62 O ATOM 0 H GLU B 21 17.275 0.773 -8.821 1.00 0.42 H new ATOM 0 HA GLU B 21 19.977 -0.353 -8.355 1.00 0.41 H new ATOM 0 HB2 GLU B 21 17.239 -0.652 -7.015 1.00 0.57 H new ATOM 0 HB3 GLU B 21 18.638 -1.582 -6.515 1.00 0.57 H new ATOM 0 HG2 GLU B 21 19.817 0.827 -6.418 1.00 0.69 H new ATOM 0 HG3 GLU B 21 18.168 1.404 -6.287 1.00 0.69 H new ATOM 670 N ALA B 22 18.044 -1.725 -10.287 1.00 0.32 N ATOM 671 CA ALA B 22 17.716 -2.938 -11.074 1.00 0.53 C ATOM 672 C ALA B 22 18.886 -3.406 -11.938 1.00 0.80 C ATOM 673 O ALA B 22 19.090 -4.594 -12.092 1.00 1.35 O ATOM 674 CB ALA B 22 16.527 -2.612 -11.988 1.00 0.43 C ATOM 0 H ALA B 22 17.793 -0.839 -10.725 1.00 0.32 H new ATOM 0 HA ALA B 22 17.481 -3.741 -10.375 1.00 0.53 H new ATOM 0 HB1 ALA B 22 16.269 -3.492 -12.577 1.00 0.43 H new ATOM 0 HB2 ALA B 22 15.671 -2.318 -11.381 1.00 0.43 H new ATOM 0 HB3 ALA B 22 16.796 -1.794 -12.657 1.00 0.43 H new ATOM 680 N GLY B 23 19.643 -2.491 -12.492 1.00 0.98 N ATOM 681 CA GLY B 23 20.783 -2.965 -13.338 1.00 1.61 C ATOM 682 C GLY B 23 21.931 -1.955 -13.462 1.00 2.05 C ATOM 683 O GLY B 23 22.824 -2.152 -14.262 1.00 3.19 O ATOM 0 H GLY B 23 19.531 -1.481 -12.403 1.00 0.98 H new ATOM 0 HA2 GLY B 23 21.173 -3.892 -12.918 1.00 1.61 H new ATOM 0 HA3 GLY B 23 20.409 -3.199 -14.335 1.00 1.61 H new ATOM 687 N VAL B 24 21.917 -0.904 -12.692 1.00 1.71 N ATOM 688 CA VAL B 24 23.032 0.071 -12.816 1.00 2.38 C ATOM 689 C VAL B 24 24.363 -0.584 -12.481 1.00 3.91 C ATOM 690 O VAL B 24 25.418 -0.029 -12.717 1.00 5.05 O ATOM 691 CB VAL B 24 22.796 1.219 -11.840 1.00 1.64 C ATOM 692 CG1 VAL B 24 21.535 1.984 -12.262 1.00 2.89 C ATOM 693 CG2 VAL B 24 22.649 0.664 -10.415 1.00 1.88 C ATOM 0 H VAL B 24 21.202 -0.682 -12.000 1.00 1.71 H new ATOM 0 HA VAL B 24 23.064 0.435 -13.843 1.00 2.38 H new ATOM 0 HB VAL B 24 23.644 1.903 -11.854 1.00 1.64 H new ATOM 0 HG11 VAL B 24 21.359 2.807 -11.569 1.00 2.89 H new ATOM 0 HG12 VAL B 24 21.669 2.380 -13.269 1.00 2.89 H new ATOM 0 HG13 VAL B 24 20.679 1.310 -12.249 1.00 2.89 H new ATOM 0 HG21 VAL B 24 22.481 1.486 -9.720 1.00 1.88 H new ATOM 0 HG22 VAL B 24 21.803 -0.022 -10.377 1.00 1.88 H new ATOM 0 HG23 VAL B 24 23.559 0.133 -10.136 1.00 1.88 H new ATOM 703 N ASP B 25 24.279 -1.753 -11.935 1.00 4.39 N ATOM 704 CA ASP B 25 25.519 -2.488 -11.566 1.00 6.38 C ATOM 705 C ASP B 25 25.981 -3.390 -12.708 1.00 7.79 C ATOM 706 O ASP B 25 25.244 -4.319 -12.994 1.00 8.89 O ATOM 707 CB ASP B 25 25.217 -3.364 -10.344 1.00 7.24 C ATOM 708 CG ASP B 25 26.125 -2.949 -9.186 1.00 6.97 C ATOM 709 OD1 ASP B 25 25.789 -1.952 -8.567 1.00 7.25 O ATOM 710 OD2 ASP B 25 27.102 -3.648 -8.987 1.00 6.80 O ATOM 711 OXT ASP B 25 27.046 -3.103 -13.229 1.00 8.34 O ATOM 0 H ASP B 25 23.406 -2.238 -11.725 1.00 4.39 H new ATOM 0 HA ASP B 25 26.306 -1.765 -11.351 1.00 6.38 H new ATOM 0 HB2 ASP B 25 24.171 -3.258 -10.056 1.00 7.24 H new ATOM 0 HB3 ASP B 25 25.376 -4.414 -10.587 1.00 7.24 H new TER 716 ASP B 25