USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot -150:sc= -0.0535 USER MOD Set 1.2: A 14 CYS SG : rot 160:sc= -0.121 USER MOD Set 1.3: A 16 GLN : amide:sc= -0.339 K(o=0.61,f=-2.9!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.509 K(o=0.61,f=-2.4) USER MOD Set 1.5: A 31 HIS : no HD1:sc= 0.613 K(o=0.61,f=-5.3!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -125:sc= 0.0799 (180deg=-0.234) USER MOD Single : A 2 SER OG : rot 100:sc= 0.861 USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= 1.24 (180deg=0.95) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.26) USER MOD Single : A 23 HIS : no HD1:sc= -0.0311 X(o=-0.031,f=-0.37) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 1.09 (180deg=0.914) USER MOD Single : A 29 HIS : no HE2:sc= 0.357 K(o=0.36,f=-2.5!) USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.14) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0168 USER MOD Single : A 36 LYS NZ :NH3+ -173:sc= 1.02 (180deg=0.772) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.816 11.921 8.024 1.00 10.47 N ATOM 2 CA MET A 1 -13.846 10.581 8.639 1.00 8.81 C ATOM 3 C MET A 1 -13.772 9.509 7.554 1.00 9.28 C ATOM 4 O MET A 1 -13.908 9.816 6.372 1.00 11.12 O ATOM 5 CB MET A 1 -15.117 10.401 9.479 1.00 8.76 C ATOM 6 CG MET A 1 -15.090 11.343 10.686 1.00 10.86 C ATOM 7 SD MET A 1 -16.490 11.119 11.813 1.00 11.94 S ATOM 8 CE MET A 1 -16.075 12.383 13.040 1.00 11.94 C ATOM 0 H1 MET A 1 -13.041 12.476 8.439 1.00 10.47 H new ATOM 0 H2 MET A 1 -13.666 11.829 6.999 1.00 10.47 H new ATOM 0 H3 MET A 1 -14.720 12.404 8.200 1.00 10.47 H new ATOM 0 HA MET A 1 -12.983 10.480 9.298 1.00 8.81 H new ATOM 0 HB2 MET A 1 -15.997 10.605 8.869 1.00 8.76 H new ATOM 0 HB3 MET A 1 -15.195 9.368 9.817 1.00 8.76 H new ATOM 0 HG2 MET A 1 -14.162 11.187 11.237 1.00 10.86 H new ATOM 0 HG3 MET A 1 -15.081 12.374 10.332 1.00 10.86 H new ATOM 0 HE1 MET A 1 -16.834 12.393 13.823 1.00 11.94 H new ATOM 0 HE2 MET A 1 -15.103 12.158 13.480 1.00 11.94 H new ATOM 0 HE3 MET A 1 -16.038 13.360 12.558 1.00 11.94 H new ATOM 20 N SER A 2 -13.554 8.255 7.963 1.00 7.92 N ATOM 21 CA SER A 2 -13.464 7.138 7.035 1.00 8.29 C ATOM 22 C SER A 2 -13.648 5.828 7.807 1.00 6.85 C ATOM 23 O SER A 2 -14.210 5.831 8.902 1.00 7.58 O ATOM 24 CB SER A 2 -12.108 7.183 6.312 1.00 9.84 C ATOM 25 OG SER A 2 -11.056 7.022 7.246 1.00 11.08 O ATOM 0 H SER A 2 -13.436 7.993 8.942 1.00 7.92 H new ATOM 0 HA SER A 2 -14.249 7.203 6.282 1.00 8.29 H new ATOM 0 HB2 SER A 2 -12.061 6.396 5.560 1.00 9.84 H new ATOM 0 HB3 SER A 2 -11.998 8.132 5.787 1.00 9.84 H new ATOM 0 HG SER A 2 -10.740 6.095 7.226 1.00 11.08 H new ATOM 31 N ASP A 3 -13.173 4.714 7.235 1.00 5.69 N ATOM 32 CA ASP A 3 -13.281 3.405 7.860 1.00 5.28 C ATOM 33 C ASP A 3 -12.632 3.422 9.243 1.00 5.67 C ATOM 34 O ASP A 3 -11.693 4.183 9.482 1.00 7.01 O ATOM 35 CB ASP A 3 -12.591 2.363 6.969 1.00 5.88 C ATOM 36 CG ASP A 3 -12.980 2.538 5.507 1.00 5.27 C ATOM 37 OD1 ASP A 3 -12.446 3.490 4.889 1.00 6.65 O ATOM 38 OD2 ASP A 3 -13.799 1.723 5.034 1.00 4.08 O ATOM 0 H ASP A 3 -12.706 4.703 6.328 1.00 5.69 H new ATOM 0 HA ASP A 3 -14.334 3.147 7.976 1.00 5.28 H new ATOM 0 HB2 ASP A 3 -11.510 2.452 7.073 1.00 5.88 H new ATOM 0 HB3 ASP A 3 -12.862 1.361 7.302 1.00 5.88 H new ATOM 43 N ASP A 4 -13.133 2.572 10.148 1.00 5.29 N ATOM 44 CA ASP A 4 -12.592 2.463 11.497 1.00 6.52 C ATOM 45 C ASP A 4 -11.161 1.927 11.430 1.00 5.54 C ATOM 46 O ASP A 4 -10.295 2.364 12.184 1.00 5.50 O ATOM 47 CB ASP A 4 -13.483 1.533 12.324 1.00 7.65 C ATOM 48 CG ASP A 4 -12.949 1.384 13.743 1.00 9.35 C ATOM 49 OD1 ASP A 4 -12.980 2.396 14.472 1.00 10.65 O ATOM 50 OD2 ASP A 4 -12.518 0.255 14.073 1.00 9.74 O ATOM 0 H ASP A 4 -13.918 1.948 9.962 1.00 5.29 H new ATOM 0 HA ASP A 4 -12.572 3.443 11.973 1.00 6.52 H new ATOM 0 HB2 ASP A 4 -14.499 1.928 12.353 1.00 7.65 H new ATOM 0 HB3 ASP A 4 -13.535 0.554 11.847 1.00 7.65 H new ATOM 55 N LYS A 5 -10.924 0.978 10.510 1.00 4.83 N ATOM 56 CA LYS A 5 -9.609 0.386 10.308 1.00 3.95 C ATOM 57 C LYS A 5 -9.257 0.462 8.818 1.00 2.35 C ATOM 58 O LYS A 5 -9.446 -0.512 8.089 1.00 3.29 O ATOM 59 CB LYS A 5 -9.625 -1.068 10.794 1.00 4.71 C ATOM 60 CG LYS A 5 -9.959 -1.107 12.289 1.00 6.12 C ATOM 61 CD LYS A 5 -9.865 -2.545 12.803 1.00 7.37 C ATOM 62 CE LYS A 5 -10.119 -2.576 14.315 1.00 8.23 C ATOM 63 NZ LYS A 5 -11.499 -2.162 14.637 1.00 9.49 N ATOM 0 H LYS A 5 -11.644 0.606 9.890 1.00 4.83 H new ATOM 0 HA LYS A 5 -8.855 0.929 10.877 1.00 3.95 H new ATOM 0 HB2 LYS A 5 -10.361 -1.642 10.232 1.00 4.71 H new ATOM 0 HB3 LYS A 5 -8.655 -1.532 10.616 1.00 4.71 H new ATOM 0 HG2 LYS A 5 -9.271 -0.468 12.842 1.00 6.12 H new ATOM 0 HG3 LYS A 5 -10.962 -0.716 12.457 1.00 6.12 H new ATOM 0 HD2 LYS A 5 -10.594 -3.172 12.290 1.00 7.37 H new ATOM 0 HD3 LYS A 5 -8.880 -2.956 12.582 1.00 7.37 H new ATOM 0 HE2 LYS A 5 -9.941 -3.582 14.695 1.00 8.23 H new ATOM 0 HE3 LYS A 5 -9.412 -1.916 14.818 1.00 8.23 H new ATOM 0 HZ1 LYS A 5 -11.694 -2.353 15.641 1.00 9.49 H new ATOM 0 HZ2 LYS A 5 -11.609 -1.145 14.451 1.00 9.49 H new ATOM 0 HZ3 LYS A 5 -12.168 -2.696 14.047 1.00 9.49 H new ATOM 77 N PRO A 6 -8.752 1.625 8.357 1.00 0.97 N ATOM 78 CA PRO A 6 -8.406 1.834 6.966 1.00 0.98 C ATOM 79 C PRO A 6 -7.225 0.955 6.550 1.00 0.60 C ATOM 80 O PRO A 6 -6.643 0.247 7.373 1.00 0.61 O ATOM 81 CB PRO A 6 -8.060 3.319 6.841 1.00 2.93 C ATOM 82 CG PRO A 6 -8.137 3.919 8.250 1.00 3.66 C ATOM 83 CD PRO A 6 -8.517 2.782 9.195 1.00 2.62 C ATOM 0 HA PRO A 6 -9.230 1.561 6.307 1.00 0.98 H new ATOM 0 HB2 PRO A 6 -7.062 3.448 6.421 1.00 2.93 H new ATOM 0 HB3 PRO A 6 -8.756 3.822 6.170 1.00 2.93 H new ATOM 0 HG2 PRO A 6 -7.180 4.356 8.537 1.00 3.66 H new ATOM 0 HG3 PRO A 6 -8.877 4.718 8.290 1.00 3.66 H new ATOM 0 HD2 PRO A 6 -7.719 2.588 9.912 1.00 2.62 H new ATOM 0 HD3 PRO A 6 -9.408 3.034 9.770 1.00 2.62 H new ATOM 91 N PHE A 7 -6.875 1.007 5.259 1.00 0.44 N ATOM 92 CA PHE A 7 -5.788 0.214 4.714 1.00 0.15 C ATOM 93 C PHE A 7 -4.483 0.991 4.842 1.00 0.17 C ATOM 94 O PHE A 7 -4.127 1.755 3.947 1.00 0.26 O ATOM 95 CB PHE A 7 -6.095 -0.112 3.247 1.00 0.38 C ATOM 96 CG PHE A 7 -7.426 -0.810 3.055 1.00 0.45 C ATOM 97 CD1 PHE A 7 -8.602 -0.053 2.900 1.00 0.59 C ATOM 98 CD2 PHE A 7 -7.490 -2.214 3.038 1.00 0.45 C ATOM 99 CE1 PHE A 7 -9.837 -0.698 2.726 1.00 0.67 C ATOM 100 CE2 PHE A 7 -8.726 -2.859 2.863 1.00 0.51 C ATOM 101 CZ PHE A 7 -9.900 -2.101 2.706 1.00 0.59 C ATOM 0 H PHE A 7 -7.341 1.600 4.572 1.00 0.44 H new ATOM 0 HA PHE A 7 -5.685 -0.721 5.265 1.00 0.15 H new ATOM 0 HB2 PHE A 7 -6.090 0.811 2.668 1.00 0.38 H new ATOM 0 HB3 PHE A 7 -5.301 -0.743 2.848 1.00 0.38 H new ATOM 0 HD1 PHE A 7 -8.555 1.026 2.915 1.00 0.59 H new ATOM 0 HD2 PHE A 7 -6.589 -2.797 3.159 1.00 0.45 H new ATOM 0 HE1 PHE A 7 -10.739 -0.115 2.608 1.00 0.67 H new ATOM 0 HE2 PHE A 7 -8.774 -3.938 2.849 1.00 0.51 H new ATOM 0 HZ PHE A 7 -10.850 -2.597 2.570 1.00 0.59 H new ATOM 111 N LEU A 8 -3.774 0.797 5.963 1.00 0.16 N ATOM 112 CA LEU A 8 -2.515 1.485 6.219 1.00 0.20 C ATOM 113 C LEU A 8 -1.344 0.560 5.893 1.00 0.13 C ATOM 114 O LEU A 8 -1.189 -0.492 6.514 1.00 0.13 O ATOM 115 CB LEU A 8 -2.479 1.932 7.687 1.00 0.29 C ATOM 116 CG LEU A 8 -1.335 2.938 7.911 1.00 0.23 C ATOM 117 CD1 LEU A 8 -1.786 4.013 8.903 1.00 0.89 C ATOM 118 CD2 LEU A 8 -0.106 2.219 8.474 1.00 0.91 C ATOM 0 H LEU A 8 -4.060 0.162 6.708 1.00 0.16 H new ATOM 0 HA LEU A 8 -2.432 2.366 5.583 1.00 0.20 H new ATOM 0 HB2 LEU A 8 -3.431 2.387 7.959 1.00 0.29 H new ATOM 0 HB3 LEU A 8 -2.343 1.066 8.335 1.00 0.29 H new ATOM 0 HG LEU A 8 -1.078 3.399 6.957 1.00 0.23 H new ATOM 0 HD11 LEU A 8 -0.976 4.725 9.061 1.00 0.89 H new ATOM 0 HD12 LEU A 8 -2.655 4.535 8.503 1.00 0.89 H new ATOM 0 HD13 LEU A 8 -2.049 3.545 9.852 1.00 0.89 H new ATOM 0 HD21 LEU A 8 0.698 2.939 8.629 1.00 0.91 H new ATOM 0 HD22 LEU A 8 -0.362 1.751 9.424 1.00 0.91 H new ATOM 0 HD23 LEU A 8 0.223 1.455 7.770 1.00 0.91 H new ATOM 130 N CYS A 9 -0.514 0.955 4.918 1.00 0.10 N ATOM 131 CA CYS A 9 0.651 0.172 4.528 1.00 0.12 C ATOM 132 C CYS A 9 1.735 0.307 5.588 1.00 0.34 C ATOM 133 O CYS A 9 2.587 1.186 5.488 1.00 0.41 O ATOM 134 CB CYS A 9 1.184 0.662 3.181 1.00 0.07 C ATOM 135 SG CYS A 9 2.711 -0.244 2.805 1.00 0.05 S ATOM 0 H CYS A 9 -0.635 1.817 4.387 1.00 0.10 H new ATOM 0 HA CYS A 9 0.362 -0.875 4.436 1.00 0.12 H new ATOM 0 HB2 CYS A 9 0.444 0.499 2.398 1.00 0.07 H new ATOM 0 HB3 CYS A 9 1.378 1.734 3.217 1.00 0.07 H new ATOM 0 HG CYS A 9 3.495 0.505 2.088 1.00 0.05 H new ATOM 140 N THR A 10 1.712 -0.566 6.598 1.00 0.70 N ATOM 141 CA THR A 10 2.716 -0.540 7.645 1.00 0.93 C ATOM 142 C THR A 10 4.095 -0.789 7.025 1.00 0.79 C ATOM 143 O THR A 10 4.273 -1.733 6.253 1.00 0.80 O ATOM 144 CB THR A 10 2.374 -1.584 8.724 1.00 1.31 C ATOM 145 OG1 THR A 10 3.291 -1.472 9.792 1.00 2.84 O ATOM 146 CG2 THR A 10 2.437 -3.006 8.152 1.00 1.45 C ATOM 0 H THR A 10 1.007 -1.295 6.706 1.00 0.70 H new ATOM 0 HA THR A 10 2.732 0.436 8.129 1.00 0.93 H new ATOM 0 HB THR A 10 1.360 -1.395 9.077 1.00 1.31 H new ATOM 0 HG1 THR A 10 3.074 -2.135 10.481 1.00 2.84 H new ATOM 0 HG21 THR A 10 2.191 -3.724 8.934 1.00 1.45 H new ATOM 0 HG22 THR A 10 1.722 -3.101 7.335 1.00 1.45 H new ATOM 0 HG23 THR A 10 3.442 -3.204 7.780 1.00 1.45 H new ATOM 154 N ALA A 11 5.063 0.070 7.354 1.00 0.74 N ATOM 155 CA ALA A 11 6.413 -0.044 6.835 1.00 0.68 C ATOM 156 C ALA A 11 7.343 0.842 7.669 1.00 0.63 C ATOM 157 O ALA A 11 6.870 1.705 8.407 1.00 0.65 O ATOM 158 CB ALA A 11 6.425 0.371 5.355 1.00 0.59 C ATOM 0 H ALA A 11 4.926 0.859 7.986 1.00 0.74 H new ATOM 0 HA ALA A 11 6.763 -1.074 6.902 1.00 0.68 H new ATOM 0 HB1 ALA A 11 7.438 0.287 4.962 1.00 0.59 H new ATOM 0 HB2 ALA A 11 5.760 -0.281 4.789 1.00 0.59 H new ATOM 0 HB3 ALA A 11 6.085 1.403 5.264 1.00 0.59 H new ATOM 164 N PRO A 12 8.667 0.631 7.561 1.00 0.59 N ATOM 165 CA PRO A 12 9.644 1.396 8.309 1.00 0.55 C ATOM 166 C PRO A 12 9.655 2.855 7.854 1.00 0.48 C ATOM 167 O PRO A 12 9.266 3.743 8.607 1.00 0.59 O ATOM 168 CB PRO A 12 10.989 0.717 8.031 1.00 0.52 C ATOM 169 CG PRO A 12 10.764 -0.188 6.818 1.00 0.54 C ATOM 170 CD PRO A 12 9.255 -0.377 6.700 1.00 0.60 C ATOM 0 HA PRO A 12 9.418 1.414 9.375 1.00 0.55 H new ATOM 0 HB2 PRO A 12 11.764 1.456 7.828 1.00 0.52 H new ATOM 0 HB3 PRO A 12 11.319 0.138 8.894 1.00 0.52 H new ATOM 0 HG2 PRO A 12 11.171 0.265 5.914 1.00 0.54 H new ATOM 0 HG3 PRO A 12 11.267 -1.146 6.949 1.00 0.54 H new ATOM 0 HD2 PRO A 12 8.924 -0.253 5.669 1.00 0.60 H new ATOM 0 HD3 PRO A 12 8.960 -1.379 7.011 1.00 0.60 H new ATOM 178 N GLY A 13 10.109 3.095 6.615 1.00 0.32 N ATOM 179 CA GLY A 13 10.208 4.443 6.071 1.00 0.22 C ATOM 180 C GLY A 13 8.975 4.799 5.241 1.00 0.18 C ATOM 181 O GLY A 13 9.064 5.612 4.325 1.00 0.14 O ATOM 0 H GLY A 13 10.413 2.363 5.973 1.00 0.32 H new ATOM 0 HA2 GLY A 13 10.320 5.159 6.885 1.00 0.22 H new ATOM 0 HA3 GLY A 13 11.101 4.523 5.452 1.00 0.22 H new ATOM 185 N CYS A 14 7.820 4.199 5.554 1.00 0.21 N ATOM 186 CA CYS A 14 6.588 4.497 4.834 1.00 0.18 C ATOM 187 C CYS A 14 5.378 4.071 5.655 1.00 0.23 C ATOM 188 O CYS A 14 5.411 3.043 6.318 1.00 0.35 O ATOM 189 CB CYS A 14 6.593 3.775 3.487 1.00 0.24 C ATOM 190 SG CYS A 14 5.117 4.268 2.561 1.00 0.22 S ATOM 0 H CYS A 14 7.719 3.509 6.298 1.00 0.21 H new ATOM 0 HA CYS A 14 6.527 5.572 4.664 1.00 0.18 H new ATOM 0 HB2 CYS A 14 7.493 4.027 2.926 1.00 0.24 H new ATOM 0 HB3 CYS A 14 6.603 2.695 3.637 1.00 0.24 H new ATOM 0 HG CYS A 14 5.297 4.027 1.296 1.00 0.22 H new ATOM 195 N GLY A 15 4.304 4.868 5.597 1.00 0.15 N ATOM 196 CA GLY A 15 3.075 4.568 6.312 1.00 0.19 C ATOM 197 C GLY A 15 1.894 5.231 5.614 1.00 0.13 C ATOM 198 O GLY A 15 1.106 5.923 6.253 1.00 0.11 O ATOM 0 H GLY A 15 4.270 5.731 5.055 1.00 0.15 H new ATOM 0 HA2 GLY A 15 2.924 3.489 6.356 1.00 0.19 H new ATOM 0 HA3 GLY A 15 3.147 4.922 7.340 1.00 0.19 H new ATOM 202 N GLN A 16 1.774 5.023 4.292 1.00 0.18 N ATOM 203 CA GLN A 16 0.698 5.619 3.521 1.00 0.22 C ATOM 204 C GLN A 16 -0.586 4.826 3.745 1.00 0.23 C ATOM 205 O GLN A 16 -0.543 3.604 3.908 1.00 0.30 O ATOM 206 CB GLN A 16 1.088 5.651 2.040 1.00 0.30 C ATOM 207 CG GLN A 16 0.217 6.673 1.298 1.00 1.71 C ATOM 208 CD GLN A 16 0.690 6.864 -0.142 1.00 1.64 C ATOM 209 OE1 GLN A 16 1.694 6.289 -0.554 1.00 1.87 O ATOM 210 NE2 GLN A 16 -0.039 7.676 -0.907 1.00 1.50 N ATOM 0 H GLN A 16 2.414 4.446 3.746 1.00 0.18 H new ATOM 0 HA GLN A 16 0.524 6.645 3.847 1.00 0.22 H new ATOM 0 HB2 GLN A 16 2.141 5.913 1.937 1.00 0.30 H new ATOM 0 HB3 GLN A 16 0.961 4.662 1.599 1.00 0.30 H new ATOM 0 HG2 GLN A 16 -0.821 6.340 1.301 1.00 1.71 H new ATOM 0 HG3 GLN A 16 0.247 7.628 1.822 1.00 1.71 H new ATOM 0 HE21 GLN A 16 -0.866 8.133 -0.522 1.00 1.50 H new ATOM 0 HE22 GLN A 16 0.230 7.841 -1.877 1.00 1.50 H new ATOM 219 N ARG A 17 -1.725 5.528 3.763 1.00 0.20 N ATOM 220 CA ARG A 17 -3.022 4.916 4.013 1.00 0.22 C ATOM 221 C ARG A 17 -3.955 5.187 2.846 1.00 0.16 C ATOM 222 O ARG A 17 -3.862 6.230 2.200 1.00 0.12 O ATOM 223 CB ARG A 17 -3.597 5.481 5.316 1.00 0.28 C ATOM 224 CG ARG A 17 -4.936 4.808 5.648 1.00 0.33 C ATOM 225 CD ARG A 17 -6.107 5.677 5.165 1.00 0.94 C ATOM 226 NE ARG A 17 -6.599 6.537 6.252 1.00 1.49 N ATOM 227 CZ ARG A 17 -7.899 6.852 6.420 1.00 1.86 C ATOM 228 NH1 ARG A 17 -8.806 6.532 5.488 1.00 1.74 N ATOM 229 NH2 ARG A 17 -8.291 7.488 7.529 1.00 3.98 N ATOM 0 H ARG A 17 -1.767 6.535 3.604 1.00 0.20 H new ATOM 0 HA ARG A 17 -2.912 3.836 4.113 1.00 0.22 H new ATOM 0 HB2 ARG A 17 -2.891 5.322 6.131 1.00 0.28 H new ATOM 0 HB3 ARG A 17 -3.738 6.558 5.222 1.00 0.28 H new ATOM 0 HG2 ARG A 17 -4.984 3.827 5.176 1.00 0.33 H new ATOM 0 HG3 ARG A 17 -5.013 4.648 6.723 1.00 0.33 H new ATOM 0 HD2 ARG A 17 -5.787 6.292 4.324 1.00 0.94 H new ATOM 0 HD3 ARG A 17 -6.915 5.040 4.805 1.00 0.94 H new ATOM 0 HE ARG A 17 -5.921 6.915 6.914 1.00 1.49 H new ATOM 0 HH11 ARG A 17 -8.516 6.045 4.640 1.00 1.74 H new ATOM 0 HH12 ARG A 17 -9.787 6.775 5.626 1.00 1.74 H new ATOM 0 HH21 ARG A 17 -7.607 7.733 8.245 1.00 3.98 H new ATOM 0 HH22 ARG A 17 -9.274 7.728 7.659 1.00 3.98 H new ATOM 243 N PHE A 18 -4.854 4.234 2.583 1.00 0.21 N ATOM 244 CA PHE A 18 -5.809 4.341 1.497 1.00 0.19 C ATOM 245 C PHE A 18 -7.169 3.836 1.967 1.00 0.38 C ATOM 246 O PHE A 18 -7.258 3.135 2.975 1.00 0.53 O ATOM 247 CB PHE A 18 -5.304 3.527 0.303 1.00 0.07 C ATOM 248 CG PHE A 18 -3.824 3.724 0.033 1.00 0.10 C ATOM 249 CD1 PHE A 18 -2.874 3.030 0.804 1.00 0.11 C ATOM 250 CD2 PHE A 18 -3.397 4.616 -0.966 1.00 0.14 C ATOM 251 CE1 PHE A 18 -1.505 3.228 0.579 1.00 0.16 C ATOM 252 CE2 PHE A 18 -2.024 4.810 -1.192 1.00 0.18 C ATOM 253 CZ PHE A 18 -1.079 4.115 -0.417 1.00 0.19 C ATOM 0 H PHE A 18 -4.933 3.371 3.121 1.00 0.21 H new ATOM 0 HA PHE A 18 -5.916 5.381 1.189 1.00 0.19 H new ATOM 0 HB2 PHE A 18 -5.497 2.470 0.484 1.00 0.07 H new ATOM 0 HB3 PHE A 18 -5.870 3.807 -0.586 1.00 0.07 H new ATOM 0 HD1 PHE A 18 -3.200 2.343 1.571 1.00 0.11 H new ATOM 0 HD2 PHE A 18 -4.124 5.152 -1.559 1.00 0.14 H new ATOM 0 HE1 PHE A 18 -0.778 2.696 1.174 1.00 0.16 H new ATOM 0 HE2 PHE A 18 -1.694 5.493 -1.961 1.00 0.18 H new ATOM 0 HZ PHE A 18 -0.024 4.265 -0.590 1.00 0.19 H new ATOM 263 N THR A 19 -8.224 4.199 1.233 1.00 0.46 N ATOM 264 CA THR A 19 -9.585 3.797 1.567 1.00 0.64 C ATOM 265 C THR A 19 -9.941 2.480 0.863 1.00 0.17 C ATOM 266 O THR A 19 -11.071 2.011 0.972 1.00 0.42 O ATOM 267 CB THR A 19 -10.551 4.917 1.148 1.00 1.09 C ATOM 268 OG1 THR A 19 -9.908 6.171 1.273 1.00 2.77 O ATOM 269 CG2 THR A 19 -11.792 4.902 2.044 1.00 2.43 C ATOM 0 H THR A 19 -8.156 4.777 0.395 1.00 0.46 H new ATOM 0 HA THR A 19 -9.667 3.633 2.641 1.00 0.64 H new ATOM 0 HB THR A 19 -10.849 4.755 0.112 1.00 1.09 H new ATOM 0 HG1 THR A 19 -10.525 6.883 1.004 1.00 2.77 H new ATOM 0 HG21 THR A 19 -12.470 5.699 1.739 1.00 2.43 H new ATOM 0 HG22 THR A 19 -12.297 3.940 1.950 1.00 2.43 H new ATOM 0 HG23 THR A 19 -11.494 5.056 3.081 1.00 2.43 H new ATOM 277 N ASN A 20 -8.978 1.885 0.137 1.00 0.35 N ATOM 278 CA ASN A 20 -9.207 0.640 -0.586 1.00 0.23 C ATOM 279 C ASN A 20 -7.950 -0.220 -0.550 1.00 0.12 C ATOM 280 O ASN A 20 -6.835 0.302 -0.465 1.00 0.28 O ATOM 281 CB ASN A 20 -9.585 0.951 -2.038 1.00 0.76 C ATOM 282 CG ASN A 20 -10.887 1.738 -2.118 1.00 0.52 C ATOM 283 OD1 ASN A 20 -10.869 2.965 -2.197 1.00 2.41 O ATOM 284 ND2 ASN A 20 -12.017 1.032 -2.097 1.00 1.83 N ATOM 0 H ASN A 20 -8.032 2.255 0.041 1.00 0.35 H new ATOM 0 HA ASN A 20 -10.022 0.094 -0.111 1.00 0.23 H new ATOM 0 HB2 ASN A 20 -8.784 1.521 -2.510 1.00 0.76 H new ATOM 0 HB3 ASN A 20 -9.686 0.020 -2.596 1.00 0.76 H new ATOM 0 HD21 ASN A 20 -12.917 1.509 -2.148 1.00 1.83 H new ATOM 0 HD22 ASN A 20 -11.982 0.015 -2.030 1.00 1.83 H new ATOM 291 N GLU A 21 -8.136 -1.540 -0.630 1.00 0.18 N ATOM 292 CA GLU A 21 -7.031 -2.482 -0.651 1.00 0.27 C ATOM 293 C GLU A 21 -6.352 -2.441 -2.024 1.00 0.14 C ATOM 294 O GLU A 21 -5.166 -2.733 -2.134 1.00 0.07 O ATOM 295 CB GLU A 21 -7.517 -3.911 -0.311 1.00 0.47 C ATOM 296 CG GLU A 21 -9.000 -4.133 -0.673 1.00 0.83 C ATOM 297 CD GLU A 21 -9.281 -3.831 -2.140 1.00 2.68 C ATOM 298 OE1 GLU A 21 -8.934 -4.695 -2.973 1.00 3.02 O ATOM 299 OE2 GLU A 21 -9.837 -2.740 -2.400 1.00 4.27 O ATOM 0 H GLU A 21 -9.056 -1.977 -0.682 1.00 0.18 H new ATOM 0 HA GLU A 21 -6.305 -2.197 0.110 1.00 0.27 H new ATOM 0 HB2 GLU A 21 -6.904 -4.637 -0.845 1.00 0.47 H new ATOM 0 HB3 GLU A 21 -7.375 -4.096 0.754 1.00 0.47 H new ATOM 0 HG2 GLU A 21 -9.276 -5.165 -0.456 1.00 0.83 H new ATOM 0 HG3 GLU A 21 -9.625 -3.498 -0.046 1.00 0.83 H new ATOM 306 N ASP A 22 -7.107 -2.067 -3.066 1.00 0.22 N ATOM 307 CA ASP A 22 -6.578 -1.963 -4.416 1.00 0.20 C ATOM 308 C ASP A 22 -5.418 -0.972 -4.446 1.00 0.12 C ATOM 309 O ASP A 22 -4.359 -1.260 -5.001 1.00 0.19 O ATOM 310 CB ASP A 22 -7.694 -1.498 -5.348 1.00 0.27 C ATOM 311 CG ASP A 22 -7.169 -1.288 -6.762 1.00 2.76 C ATOM 312 OD1 ASP A 22 -7.114 -2.293 -7.503 1.00 2.86 O ATOM 313 OD2 ASP A 22 -6.829 -0.127 -7.076 1.00 4.65 O ATOM 0 H ASP A 22 -8.096 -1.831 -2.989 1.00 0.22 H new ATOM 0 HA ASP A 22 -6.209 -2.935 -4.745 1.00 0.20 H new ATOM 0 HB2 ASP A 22 -8.495 -2.237 -5.359 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -8.123 -0.569 -4.973 1.00 0.27 H new ATOM 318 N HIS A 23 -5.621 0.202 -3.843 1.00 0.08 N ATOM 319 CA HIS A 23 -4.600 1.230 -3.806 1.00 0.10 C ATOM 320 C HIS A 23 -3.421 0.751 -2.965 1.00 0.11 C ATOM 321 O HIS A 23 -2.273 1.093 -3.246 1.00 0.15 O ATOM 322 CB HIS A 23 -5.193 2.514 -3.229 1.00 0.17 C ATOM 323 CG HIS A 23 -6.397 3.001 -3.996 1.00 0.18 C ATOM 324 ND1 HIS A 23 -7.451 3.674 -3.389 1.00 2.10 N ATOM 325 CD2 HIS A 23 -6.742 2.927 -5.322 1.00 2.30 C ATOM 326 CE1 HIS A 23 -8.343 3.956 -4.361 1.00 1.23 C ATOM 327 NE2 HIS A 23 -7.969 3.527 -5.566 1.00 1.59 N ATOM 0 H HIS A 23 -6.490 0.457 -3.374 1.00 0.08 H new ATOM 0 HA HIS A 23 -4.243 1.434 -4.815 1.00 0.10 H new ATOM 0 HB2 HIS A 23 -5.475 2.343 -2.190 1.00 0.17 H new ATOM 0 HB3 HIS A 23 -4.430 3.292 -3.228 1.00 0.17 H new ATOM 0 HD2 HIS A 23 -6.134 2.459 -6.082 1.00 2.30 H new ATOM 0 HE1 HIS A 23 -9.271 4.479 -4.180 1.00 1.23 H new ATOM 0 HE2 HIS A 23 -8.465 3.618 -6.453 1.00 1.59 H new ATOM 335 N LEU A 24 -3.707 -0.050 -1.936 1.00 0.09 N ATOM 336 CA LEU A 24 -2.671 -0.596 -1.079 1.00 0.08 C ATOM 337 C LEU A 24 -1.850 -1.617 -1.867 1.00 0.06 C ATOM 338 O LEU A 24 -0.650 -1.739 -1.656 1.00 0.07 O ATOM 339 CB LEU A 24 -3.318 -1.254 0.143 1.00 0.09 C ATOM 340 CG LEU A 24 -2.279 -1.436 1.265 1.00 0.12 C ATOM 341 CD1 LEU A 24 -2.202 -0.166 2.103 1.00 0.20 C ATOM 342 CD2 LEU A 24 -2.697 -2.601 2.161 1.00 0.18 C ATOM 0 H LEU A 24 -4.654 -0.331 -1.681 1.00 0.09 H new ATOM 0 HA LEU A 24 -2.009 0.200 -0.739 1.00 0.08 H new ATOM 0 HB2 LEU A 24 -4.145 -0.640 0.500 1.00 0.09 H new ATOM 0 HB3 LEU A 24 -3.736 -2.221 -0.135 1.00 0.09 H new ATOM 0 HG LEU A 24 -1.304 -1.642 0.822 1.00 0.12 H new ATOM 0 HD11 LEU A 24 -1.466 -0.298 2.896 1.00 0.20 H new ATOM 0 HD12 LEU A 24 -1.907 0.671 1.470 1.00 0.20 H new ATOM 0 HD13 LEU A 24 -3.178 0.039 2.544 1.00 0.20 H new ATOM 0 HD21 LEU A 24 -1.962 -2.731 2.956 1.00 0.18 H new ATOM 0 HD22 LEU A 24 -3.672 -2.391 2.600 1.00 0.18 H new ATOM 0 HD23 LEU A 24 -2.755 -3.514 1.568 1.00 0.18 H new ATOM 354 N ALA A 25 -2.508 -2.350 -2.775 1.00 0.06 N ATOM 355 CA ALA A 25 -1.858 -3.370 -3.582 1.00 0.07 C ATOM 356 C ALA A 25 -0.791 -2.747 -4.478 1.00 0.06 C ATOM 357 O ALA A 25 0.370 -3.132 -4.405 1.00 0.07 O ATOM 358 CB ALA A 25 -2.910 -4.094 -4.423 1.00 0.07 C ATOM 0 H ALA A 25 -3.505 -2.246 -2.964 1.00 0.06 H new ATOM 0 HA ALA A 25 -1.366 -4.088 -2.925 1.00 0.07 H new ATOM 0 HB1 ALA A 25 -2.427 -4.860 -5.030 1.00 0.07 H new ATOM 0 HB2 ALA A 25 -3.643 -4.561 -3.765 1.00 0.07 H new ATOM 0 HB3 ALA A 25 -3.411 -3.378 -5.074 1.00 0.07 H new ATOM 364 N VAL A 26 -1.182 -1.787 -5.329 1.00 0.06 N ATOM 365 CA VAL A 26 -0.240 -1.138 -6.240 1.00 0.06 C ATOM 366 C VAL A 26 0.868 -0.445 -5.441 1.00 0.07 C ATOM 367 O VAL A 26 2.032 -0.471 -5.838 1.00 0.09 O ATOM 368 CB VAL A 26 -0.974 -0.143 -7.160 1.00 0.07 C ATOM 369 CG1 VAL A 26 -1.993 -0.896 -8.021 1.00 0.08 C ATOM 370 CG2 VAL A 26 -1.699 0.931 -6.338 1.00 0.07 C ATOM 0 H VAL A 26 -2.141 -1.447 -5.402 1.00 0.06 H new ATOM 0 HA VAL A 26 0.220 -1.896 -6.874 1.00 0.06 H new ATOM 0 HB VAL A 26 -0.236 0.345 -7.797 1.00 0.07 H new ATOM 0 HG11 VAL A 26 -2.511 -0.191 -8.671 1.00 0.08 H new ATOM 0 HG12 VAL A 26 -1.477 -1.639 -8.629 1.00 0.08 H new ATOM 0 HG13 VAL A 26 -2.717 -1.394 -7.376 1.00 0.08 H new ATOM 0 HG21 VAL A 26 -2.209 1.621 -7.010 1.00 0.07 H new ATOM 0 HG22 VAL A 26 -2.429 0.456 -5.683 1.00 0.07 H new ATOM 0 HG23 VAL A 26 -0.974 1.480 -5.737 1.00 0.07 H new ATOM 380 N HIS A 27 0.504 0.167 -4.310 1.00 0.07 N ATOM 381 CA HIS A 27 1.460 0.845 -3.453 1.00 0.07 C ATOM 382 C HIS A 27 2.467 -0.170 -2.901 1.00 0.07 C ATOM 383 O HIS A 27 3.670 0.090 -2.885 1.00 0.11 O ATOM 384 CB HIS A 27 0.694 1.539 -2.330 1.00 0.08 C ATOM 385 CG HIS A 27 1.588 2.104 -1.267 1.00 0.08 C ATOM 386 ND1 HIS A 27 2.309 3.281 -1.428 1.00 0.07 N ATOM 387 CD2 HIS A 27 1.885 1.677 -0.006 1.00 0.11 C ATOM 388 CE1 HIS A 27 2.978 3.484 -0.276 1.00 0.09 C ATOM 389 NE2 HIS A 27 2.758 2.537 0.640 1.00 0.11 N ATOM 0 H HIS A 27 -0.457 0.202 -3.971 1.00 0.07 H new ATOM 0 HA HIS A 27 2.019 1.594 -4.014 1.00 0.07 H new ATOM 0 HB2 HIS A 27 0.091 2.342 -2.753 1.00 0.08 H new ATOM 0 HB3 HIS A 27 0.004 0.828 -1.876 1.00 0.08 H new ATOM 0 HD1 HIS A 27 2.328 3.875 -2.257 1.00 0.07 H new ATOM 0 HD2 HIS A 27 1.487 0.776 0.436 1.00 0.11 H new ATOM 0 HE1 HIS A 27 3.629 4.330 -0.110 1.00 0.09 H new ATOM 397 N LYS A 28 1.970 -1.329 -2.454 1.00 0.04 N ATOM 398 CA LYS A 28 2.818 -2.385 -1.927 1.00 0.07 C ATOM 399 C LYS A 28 3.703 -2.941 -3.045 1.00 0.04 C ATOM 400 O LYS A 28 4.872 -3.238 -2.823 1.00 0.06 O ATOM 401 CB LYS A 28 1.940 -3.488 -1.324 1.00 0.18 C ATOM 402 CG LYS A 28 2.805 -4.452 -0.507 1.00 0.07 C ATOM 403 CD LYS A 28 2.591 -4.204 0.991 1.00 1.28 C ATOM 404 CE LYS A 28 3.748 -4.808 1.794 1.00 0.51 C ATOM 405 NZ LYS A 28 3.993 -6.213 1.416 1.00 1.31 N ATOM 0 H LYS A 28 0.975 -1.553 -2.450 1.00 0.04 H new ATOM 0 HA LYS A 28 3.464 -1.987 -1.145 1.00 0.07 H new ATOM 0 HB2 LYS A 28 1.172 -3.047 -0.689 1.00 0.18 H new ATOM 0 HB3 LYS A 28 1.425 -4.030 -2.117 1.00 0.18 H new ATOM 0 HG2 LYS A 28 2.549 -5.482 -0.754 1.00 0.07 H new ATOM 0 HG3 LYS A 28 3.856 -4.315 -0.761 1.00 0.07 H new ATOM 0 HD2 LYS A 28 2.523 -3.133 1.185 1.00 1.28 H new ATOM 0 HD3 LYS A 28 1.647 -4.646 1.310 1.00 1.28 H new ATOM 0 HE2 LYS A 28 4.652 -4.222 1.628 1.00 0.51 H new ATOM 0 HE3 LYS A 28 3.522 -4.751 2.859 1.00 0.51 H new ATOM 0 HZ1 LYS A 28 4.648 -6.647 2.098 1.00 1.31 H new ATOM 0 HZ2 LYS A 28 3.094 -6.735 1.419 1.00 1.31 H new ATOM 0 HZ3 LYS A 28 4.410 -6.249 0.464 1.00 1.31 H new ATOM 419 N HIS A 29 3.145 -3.073 -4.252 1.00 0.09 N ATOM 420 CA HIS A 29 3.895 -3.568 -5.393 1.00 0.18 C ATOM 421 C HIS A 29 5.064 -2.627 -5.674 1.00 0.21 C ATOM 422 O HIS A 29 6.150 -3.079 -6.027 1.00 0.28 O ATOM 423 CB HIS A 29 2.968 -3.676 -6.610 1.00 0.21 C ATOM 424 CG HIS A 29 3.578 -4.451 -7.755 1.00 0.47 C ATOM 425 ND1 HIS A 29 4.917 -4.833 -7.788 1.00 0.48 N ATOM 426 CD2 HIS A 29 3.050 -4.930 -8.927 1.00 0.74 C ATOM 427 CE1 HIS A 29 5.105 -5.499 -8.944 1.00 0.75 C ATOM 428 NE2 HIS A 29 4.001 -5.594 -9.687 1.00 0.92 N ATOM 0 H HIS A 29 2.173 -2.841 -4.457 1.00 0.09 H new ATOM 0 HA HIS A 29 4.292 -4.560 -5.178 1.00 0.18 H new ATOM 0 HB2 HIS A 29 2.038 -4.157 -6.309 1.00 0.21 H new ATOM 0 HB3 HIS A 29 2.712 -2.674 -6.954 1.00 0.21 H new ATOM 0 HD1 HIS A 29 5.620 -4.645 -7.074 1.00 0.48 H new ATOM 0 HD2 HIS A 29 2.019 -4.805 -9.222 1.00 0.74 H new ATOM 0 HE1 HIS A 29 6.056 -5.915 -9.240 1.00 0.75 H new ATOM 436 N LYS A 30 4.843 -1.315 -5.512 1.00 0.20 N ATOM 437 CA LYS A 30 5.888 -0.329 -5.733 1.00 0.27 C ATOM 438 C LYS A 30 7.032 -0.555 -4.740 1.00 0.27 C ATOM 439 O LYS A 30 8.195 -0.352 -5.086 1.00 0.48 O ATOM 440 CB LYS A 30 5.306 1.083 -5.598 1.00 0.28 C ATOM 441 CG LYS A 30 6.220 2.094 -6.301 1.00 0.33 C ATOM 442 CD LYS A 30 5.960 2.071 -7.816 1.00 1.92 C ATOM 443 CE LYS A 30 7.161 2.657 -8.564 1.00 2.19 C ATOM 444 NZ LYS A 30 8.308 1.729 -8.553 1.00 2.81 N ATOM 0 H LYS A 30 3.946 -0.920 -5.228 1.00 0.20 H new ATOM 0 HA LYS A 30 6.287 -0.437 -6.742 1.00 0.27 H new ATOM 0 HB2 LYS A 30 4.308 1.117 -6.034 1.00 0.28 H new ATOM 0 HB3 LYS A 30 5.203 1.344 -4.545 1.00 0.28 H new ATOM 0 HG2 LYS A 30 6.040 3.095 -5.908 1.00 0.33 H new ATOM 0 HG3 LYS A 30 7.264 1.855 -6.099 1.00 0.33 H new ATOM 0 HD2 LYS A 30 5.779 1.048 -8.147 1.00 1.92 H new ATOM 0 HD3 LYS A 30 5.062 2.644 -8.048 1.00 1.92 H new ATOM 0 HE2 LYS A 30 6.878 2.876 -9.594 1.00 2.19 H new ATOM 0 HE3 LYS A 30 7.451 3.602 -8.105 1.00 2.19 H new ATOM 0 HZ1 LYS A 30 9.068 2.110 -9.152 1.00 2.81 H new ATOM 0 HZ2 LYS A 30 8.656 1.619 -7.579 1.00 2.81 H new ATOM 0 HZ3 LYS A 30 8.009 0.803 -8.920 1.00 2.81 H new ATOM 458 N HIS A 31 6.707 -0.983 -3.511 1.00 0.08 N ATOM 459 CA HIS A 31 7.725 -1.278 -2.514 1.00 0.07 C ATOM 460 C HIS A 31 8.483 -2.528 -2.948 1.00 0.04 C ATOM 461 O HIS A 31 9.695 -2.480 -3.156 1.00 0.24 O ATOM 462 CB HIS A 31 7.077 -1.480 -1.141 1.00 0.11 C ATOM 463 CG HIS A 31 6.647 -0.186 -0.504 1.00 0.16 C ATOM 464 ND1 HIS A 31 7.525 0.871 -0.303 1.00 0.22 N ATOM 465 CD2 HIS A 31 5.444 0.253 -0.003 1.00 0.17 C ATOM 466 CE1 HIS A 31 6.823 1.854 0.287 1.00 0.27 C ATOM 467 NE2 HIS A 31 5.545 1.540 0.503 1.00 0.24 N ATOM 0 H HIS A 31 5.749 -1.129 -3.193 1.00 0.08 H new ATOM 0 HA HIS A 31 8.422 -0.444 -2.432 1.00 0.07 H new ATOM 0 HB2 HIS A 31 6.211 -2.134 -1.245 1.00 0.11 H new ATOM 0 HB3 HIS A 31 7.782 -1.987 -0.482 1.00 0.11 H new ATOM 0 HD2 HIS A 31 4.535 -0.331 -0.004 1.00 0.17 H new ATOM 0 HE1 HIS A 31 7.253 2.807 0.560 1.00 0.27 H new ATOM 0 HE2 HIS A 31 4.818 2.109 0.936 1.00 0.24 H new ATOM 475 N GLU A 32 7.763 -3.648 -3.100 1.00 0.15 N ATOM 476 CA GLU A 32 8.361 -4.898 -3.546 1.00 0.10 C ATOM 477 C GLU A 32 8.428 -4.908 -5.076 1.00 1.00 C ATOM 478 O GLU A 32 7.997 -5.866 -5.718 1.00 2.73 O ATOM 479 CB GLU A 32 7.537 -6.081 -3.022 1.00 1.08 C ATOM 480 CG GLU A 32 7.640 -6.158 -1.492 1.00 1.71 C ATOM 481 CD GLU A 32 6.370 -5.645 -0.826 1.00 1.12 C ATOM 482 OE1 GLU A 32 5.347 -6.361 -0.922 1.00 0.75 O ATOM 483 OE2 GLU A 32 6.440 -4.552 -0.226 1.00 1.27 O ATOM 0 H GLU A 32 6.761 -3.706 -2.918 1.00 0.15 H new ATOM 0 HA GLU A 32 9.374 -4.989 -3.153 1.00 0.10 H new ATOM 0 HB2 GLU A 32 6.494 -5.968 -3.319 1.00 1.08 H new ATOM 0 HB3 GLU A 32 7.896 -7.010 -3.466 1.00 1.08 H new ATOM 0 HG2 GLU A 32 7.821 -7.189 -1.189 1.00 1.71 H new ATOM 0 HG3 GLU A 32 8.494 -5.571 -1.153 1.00 1.71 H new ATOM 490 N MET A 33 8.974 -3.833 -5.658 1.00 0.15 N ATOM 491 CA MET A 33 9.100 -3.715 -7.103 1.00 0.71 C ATOM 492 C MET A 33 10.196 -4.648 -7.605 1.00 2.58 C ATOM 493 O MET A 33 10.092 -5.181 -8.708 1.00 4.24 O ATOM 494 CB MET A 33 9.390 -2.256 -7.493 1.00 1.13 C ATOM 495 CG MET A 33 10.673 -1.744 -6.820 1.00 4.04 C ATOM 496 SD MET A 33 11.022 -0.002 -7.162 1.00 6.27 S ATOM 497 CE MET A 33 12.511 0.195 -6.154 1.00 7.61 C ATOM 0 H MET A 33 9.335 -3.032 -5.140 1.00 0.15 H new ATOM 0 HA MET A 33 8.161 -4.007 -7.572 1.00 0.71 H new ATOM 0 HB2 MET A 33 9.489 -2.179 -8.576 1.00 1.13 H new ATOM 0 HB3 MET A 33 8.549 -1.626 -7.204 1.00 1.13 H new ATOM 0 HG2 MET A 33 10.590 -1.885 -5.742 1.00 4.04 H new ATOM 0 HG3 MET A 33 11.516 -2.348 -7.156 1.00 4.04 H new ATOM 0 HE1 MET A 33 12.876 1.219 -6.240 1.00 7.61 H new ATOM 0 HE2 MET A 33 12.276 -0.020 -5.112 1.00 7.61 H new ATOM 0 HE3 MET A 33 13.280 -0.494 -6.502 1.00 7.61 H new ATOM 507 N THR A 34 11.243 -4.841 -6.782 1.00 2.58 N ATOM 508 CA THR A 34 12.370 -5.716 -7.092 1.00 4.56 C ATOM 509 C THR A 34 13.296 -5.054 -8.114 1.00 4.28 C ATOM 510 O THR A 34 14.512 -5.052 -7.931 1.00 5.29 O ATOM 511 CB THR A 34 11.875 -7.085 -7.591 1.00 6.29 C ATOM 512 OG1 THR A 34 10.776 -7.512 -6.810 1.00 7.93 O ATOM 513 CG2 THR A 34 13.000 -8.109 -7.465 1.00 5.74 C ATOM 0 H THR A 34 11.323 -4.384 -5.874 1.00 2.58 H new ATOM 0 HA THR A 34 12.941 -5.883 -6.179 1.00 4.56 H new ATOM 0 HB THR A 34 11.569 -6.995 -8.633 1.00 6.29 H new ATOM 0 HG1 THR A 34 10.464 -8.383 -7.133 1.00 7.93 H new ATOM 0 HG21 THR A 34 12.650 -9.079 -7.818 1.00 5.74 H new ATOM 0 HG22 THR A 34 13.852 -7.790 -8.066 1.00 5.74 H new ATOM 0 HG23 THR A 34 13.303 -8.191 -6.421 1.00 5.74 H new ATOM 521 N LEU A 35 12.726 -4.500 -9.190 1.00 3.31 N ATOM 522 CA LEU A 35 13.510 -3.867 -10.237 1.00 3.02 C ATOM 523 C LEU A 35 12.670 -2.841 -11.015 1.00 2.91 C ATOM 524 O LEU A 35 13.229 -1.990 -11.704 1.00 3.13 O ATOM 525 CB LEU A 35 14.033 -4.965 -11.171 1.00 2.99 C ATOM 526 CG LEU A 35 15.554 -4.839 -11.352 1.00 2.31 C ATOM 527 CD1 LEU A 35 16.072 -6.050 -12.131 1.00 4.54 C ATOM 528 CD2 LEU A 35 15.890 -3.559 -12.124 1.00 1.52 C ATOM 0 H LEU A 35 11.719 -4.481 -9.352 1.00 3.31 H new ATOM 0 HA LEU A 35 14.345 -3.324 -9.795 1.00 3.02 H new ATOM 0 HB2 LEU A 35 13.790 -5.945 -10.761 1.00 2.99 H new ATOM 0 HB3 LEU A 35 13.538 -4.893 -12.140 1.00 2.99 H new ATOM 0 HG LEU A 35 16.027 -4.797 -10.371 1.00 2.31 H new ATOM 0 HD11 LEU A 35 17.151 -5.964 -12.262 1.00 4.54 H new ATOM 0 HD12 LEU A 35 15.845 -6.962 -11.579 1.00 4.54 H new ATOM 0 HD13 LEU A 35 15.590 -6.087 -13.108 1.00 4.54 H new ATOM 0 HD21 LEU A 35 16.970 -3.481 -12.246 1.00 1.52 H new ATOM 0 HD22 LEU A 35 15.415 -3.590 -13.105 1.00 1.52 H new ATOM 0 HD23 LEU A 35 15.524 -2.694 -11.571 1.00 1.52 H new ATOM 540 N LYS A 36 11.331 -2.918 -10.911 1.00 2.57 N ATOM 541 CA LYS A 36 10.448 -1.997 -11.617 1.00 2.42 C ATOM 542 C LYS A 36 10.490 -0.618 -10.945 1.00 2.43 C ATOM 543 O LYS A 36 9.554 -0.231 -10.241 1.00 3.55 O ATOM 544 CB LYS A 36 9.023 -2.577 -11.628 1.00 3.10 C ATOM 545 CG LYS A 36 8.111 -1.764 -12.560 1.00 5.02 C ATOM 546 CD LYS A 36 8.525 -1.976 -14.023 1.00 5.21 C ATOM 547 CE LYS A 36 7.358 -1.624 -14.953 1.00 7.75 C ATOM 548 NZ LYS A 36 7.028 -0.189 -14.882 1.00 7.89 N ATOM 0 H LYS A 36 10.845 -3.612 -10.343 1.00 2.57 H new ATOM 0 HA LYS A 36 10.779 -1.873 -12.648 1.00 2.42 H new ATOM 0 HB2 LYS A 36 9.051 -3.616 -11.955 1.00 3.10 H new ATOM 0 HB3 LYS A 36 8.615 -2.572 -10.617 1.00 3.10 H new ATOM 0 HG2 LYS A 36 7.073 -2.067 -12.420 1.00 5.02 H new ATOM 0 HG3 LYS A 36 8.171 -0.705 -12.307 1.00 5.02 H new ATOM 0 HD2 LYS A 36 9.389 -1.355 -14.259 1.00 5.21 H new ATOM 0 HD3 LYS A 36 8.825 -3.012 -14.178 1.00 5.21 H new ATOM 0 HE2 LYS A 36 7.615 -1.890 -15.978 1.00 7.75 H new ATOM 0 HE3 LYS A 36 6.483 -2.214 -14.681 1.00 7.75 H new ATOM 0 HZ1 LYS A 36 6.163 -0.004 -15.429 1.00 7.89 H new ATOM 0 HZ2 LYS A 36 6.875 0.083 -13.890 1.00 7.89 H new ATOM 0 HZ3 LYS A 36 7.813 0.368 -15.277 1.00 7.89 H new ATOM 562 N PHE A 37 11.583 0.119 -11.169 1.00 2.67 N ATOM 563 CA PHE A 37 11.755 1.448 -10.604 1.00 2.51 C ATOM 564 C PHE A 37 10.634 2.362 -11.093 1.00 2.50 C ATOM 565 O PHE A 37 9.987 3.032 -10.289 1.00 2.51 O ATOM 566 CB PHE A 37 13.124 2.001 -11.008 1.00 2.20 C ATOM 567 CG PHE A 37 13.433 3.340 -10.373 1.00 2.19 C ATOM 568 CD1 PHE A 37 13.929 3.394 -9.058 1.00 2.55 C ATOM 569 CD2 PHE A 37 13.222 4.530 -11.095 1.00 3.87 C ATOM 570 CE1 PHE A 37 14.212 4.637 -8.465 1.00 2.58 C ATOM 571 CE2 PHE A 37 13.505 5.771 -10.500 1.00 3.88 C ATOM 572 CZ PHE A 37 14.001 5.825 -9.185 1.00 2.27 C ATOM 0 H PHE A 37 12.365 -0.193 -11.745 1.00 2.67 H new ATOM 0 HA PHE A 37 11.708 1.396 -9.516 1.00 2.51 H new ATOM 0 HB2 PHE A 37 13.896 1.285 -10.727 1.00 2.20 H new ATOM 0 HB3 PHE A 37 13.163 2.102 -12.093 1.00 2.20 H new ATOM 0 HD1 PHE A 37 14.092 2.481 -8.504 1.00 2.55 H new ATOM 0 HD2 PHE A 37 12.843 4.489 -12.105 1.00 3.87 H new ATOM 0 HE1 PHE A 37 14.592 4.679 -7.455 1.00 2.58 H new ATOM 0 HE2 PHE A 37 13.342 6.684 -11.053 1.00 3.88 H new ATOM 0 HZ PHE A 37 14.220 6.779 -8.729 1.00 2.27 H new ATOM 582 N GLY A 38 10.409 2.376 -12.412 1.00 2.50 N ATOM 583 CA GLY A 38 9.363 3.180 -13.021 1.00 2.53 C ATOM 584 C GLY A 38 8.382 2.267 -13.744 1.00 3.72 C ATOM 585 O GLY A 38 7.487 1.744 -13.041 1.00 3.20 O ATOM 586 OXT GLY A 38 8.747 1.842 -14.863 1.00 5.66 O ATOM 0 H GLY A 38 10.951 1.828 -13.080 1.00 2.50 H new ATOM 0 HA2 GLY A 38 8.843 3.760 -12.258 1.00 2.53 H new ATOM 0 HA3 GLY A 38 9.798 3.893 -13.722 1.00 2.53 H new TER 590 GLY A 38