USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 19 LYS NZ :NH3+ -165:sc= -0.0377 (180deg=-0.233) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 143:sc= 0.00876 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -145:sc= -3! (180deg=-5.63!) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0918 USER MOD Single : A 9 HIS : no HD1:sc= -2.88! K(o=-2.9!,f=0.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00521 USER MOD Single : A 16 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.26) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0441 USER MOD Single : A 35 ASN : amide:sc= -2.84! C(o=-2.8!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 6.133 2.386 6.201 1.00 0.86 N ATOM 2 CA LEU A 1 5.740 3.670 5.576 1.00 0.68 C ATOM 3 C LEU A 1 4.253 3.688 5.291 1.00 0.58 C ATOM 4 O LEU A 1 3.713 2.713 4.783 1.00 0.53 O ATOM 5 CB LEU A 1 6.494 3.840 4.254 1.00 0.68 C ATOM 6 CG LEU A 1 6.245 5.177 3.545 1.00 0.99 C ATOM 7 CD1 LEU A 1 6.875 6.327 4.319 1.00 1.61 C ATOM 8 CD2 LEU A 1 6.763 5.136 2.116 1.00 1.56 C ATOM 0 H1 LEU A 1 7.068 2.099 5.847 1.00 0.86 H new ATOM 0 H2 LEU A 1 6.174 2.501 7.234 1.00 0.86 H new ATOM 0 H3 LEU A 1 5.433 1.655 5.962 1.00 0.86 H new ATOM 0 HA LEU A 1 5.985 4.481 6.262 1.00 0.68 H new ATOM 0 HB2 LEU A 1 7.562 3.738 4.444 1.00 0.68 H new ATOM 0 HB3 LEU A 1 6.211 3.029 3.583 1.00 0.68 H new ATOM 0 HG LEU A 1 5.169 5.345 3.509 1.00 0.99 H new ATOM 0 HD11 LEU A 1 6.685 7.265 3.796 1.00 1.61 H new ATOM 0 HD12 LEU A 1 6.441 6.374 5.318 1.00 1.61 H new ATOM 0 HD13 LEU A 1 7.950 6.167 4.397 1.00 1.61 H new ATOM 0 HD21 LEU A 1 6.575 6.095 1.633 1.00 1.56 H new ATOM 0 HD22 LEU A 1 7.835 4.937 2.123 1.00 1.56 H new ATOM 0 HD23 LEU A 1 6.251 4.347 1.566 1.00 1.56 H new ATOM 22 N PHE A 2 3.589 4.791 5.584 1.00 0.56 N ATOM 23 CA PHE A 2 2.175 4.887 5.299 1.00 0.48 C ATOM 24 C PHE A 2 1.994 5.112 3.809 1.00 0.46 C ATOM 25 O PHE A 2 2.936 5.490 3.113 1.00 0.52 O ATOM 26 CB PHE A 2 1.497 6.023 6.067 1.00 0.47 C ATOM 27 CG PHE A 2 -0.007 5.920 6.057 1.00 0.42 C ATOM 28 CD1 PHE A 2 -0.747 6.414 4.989 1.00 0.38 C ATOM 29 CD2 PHE A 2 -0.680 5.313 7.105 1.00 0.49 C ATOM 30 CE1 PHE A 2 -2.124 6.306 4.972 1.00 0.40 C ATOM 31 CE2 PHE A 2 -2.057 5.203 7.091 1.00 0.51 C ATOM 32 CZ PHE A 2 -2.780 5.700 6.024 1.00 0.46 C ATOM 0 H PHE A 2 4.001 5.620 6.013 1.00 0.56 H new ATOM 0 HA PHE A 2 1.706 3.956 5.618 1.00 0.48 H new ATOM 0 HB2 PHE A 2 1.850 6.019 7.098 1.00 0.47 H new ATOM 0 HB3 PHE A 2 1.794 6.977 5.632 1.00 0.47 H new ATOM 0 HD1 PHE A 2 -0.239 6.888 4.162 1.00 0.38 H new ATOM 0 HD2 PHE A 2 -0.122 4.921 7.942 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -2.687 6.695 4.136 1.00 0.40 H new ATOM 0 HE2 PHE A 2 -2.569 4.728 7.915 1.00 0.51 H new ATOM 0 HZ PHE A 2 -3.857 5.614 6.013 1.00 0.46 H new ATOM 42 N CYS A 3 0.791 4.903 3.332 1.00 0.39 N ATOM 43 CA CYS A 3 0.476 5.103 1.930 1.00 0.40 C ATOM 44 C CYS A 3 -0.928 5.656 1.832 1.00 0.35 C ATOM 45 O CYS A 3 -1.797 5.211 2.565 1.00 0.32 O ATOM 46 CB CYS A 3 0.589 3.784 1.169 1.00 0.44 C ATOM 47 SG CYS A 3 2.223 2.989 1.313 1.00 0.99 S ATOM 0 H CYS A 3 0.002 4.591 3.898 1.00 0.39 H new ATOM 0 HA CYS A 3 1.180 5.806 1.485 1.00 0.40 H new ATOM 0 HB2 CYS A 3 -0.173 3.097 1.537 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.374 3.964 0.116 1.00 0.44 H new ATOM 52 N LYS A 4 -1.140 6.638 0.964 1.00 0.39 N ATOM 53 CA LYS A 4 -2.453 7.265 0.812 1.00 0.39 C ATOM 54 C LYS A 4 -3.568 6.221 0.802 1.00 0.32 C ATOM 55 O LYS A 4 -4.068 5.838 -0.259 1.00 0.38 O ATOM 56 CB LYS A 4 -2.511 8.096 -0.471 1.00 0.50 C ATOM 57 CG LYS A 4 -1.507 9.237 -0.515 1.00 0.63 C ATOM 58 CD LYS A 4 -1.612 10.048 -1.804 1.00 0.77 C ATOM 59 CE LYS A 4 -2.893 10.875 -1.875 1.00 1.37 C ATOM 60 NZ LYS A 4 -4.115 10.032 -1.972 1.00 2.20 N ATOM 0 H LYS A 4 -0.419 7.020 0.352 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.603 7.922 1.669 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.338 7.440 -1.324 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.515 8.505 -0.582 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.668 9.894 0.340 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.498 8.835 -0.422 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -0.751 10.712 -1.882 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -1.573 9.372 -2.658 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -2.962 11.507 -0.990 1.00 1.37 H new ATOM 0 HE3 LYS A 4 -2.845 11.539 -2.738 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -4.817 10.507 -2.574 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -3.869 9.111 -2.387 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -4.514 9.888 -1.022 1.00 2.20 H new ATOM 74 N GLY A 5 -3.941 5.759 1.987 1.00 0.25 N ATOM 75 CA GLY A 5 -4.979 4.761 2.103 1.00 0.24 C ATOM 76 C GLY A 5 -4.649 3.697 3.132 1.00 0.23 C ATOM 77 O GLY A 5 -5.527 3.215 3.845 1.00 0.33 O ATOM 0 H GLY A 5 -3.539 6.061 2.874 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.916 5.246 2.375 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.134 4.288 1.133 1.00 0.24 H new ATOM 81 N GLY A 6 -3.382 3.322 3.197 1.00 0.18 N ATOM 82 CA GLY A 6 -2.944 2.305 4.131 1.00 0.21 C ATOM 83 C GLY A 6 -1.466 2.420 4.448 1.00 0.22 C ATOM 84 O GLY A 6 -1.014 3.433 4.977 1.00 0.40 O ATOM 0 H GLY A 6 -2.641 3.708 2.613 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.520 2.388 5.053 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -3.149 1.319 3.715 1.00 0.21 H new ATOM 88 N SER A 7 -0.706 1.390 4.125 1.00 0.25 N ATOM 89 CA SER A 7 0.722 1.396 4.384 1.00 0.28 C ATOM 90 C SER A 7 1.470 0.570 3.348 1.00 0.22 C ATOM 91 O SER A 7 0.872 -0.197 2.593 1.00 0.24 O ATOM 92 CB SER A 7 1.001 0.879 5.791 1.00 0.40 C ATOM 93 OG SER A 7 0.304 1.655 6.756 1.00 0.74 O ATOM 0 H SER A 7 -1.053 0.539 3.683 1.00 0.25 H new ATOM 0 HA SER A 7 1.080 2.423 4.310 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.697 -0.165 5.868 1.00 0.40 H new ATOM 0 HB3 SER A 7 2.072 0.915 5.992 1.00 0.40 H new ATOM 0 HG SER A 7 0.493 1.308 7.653 1.00 0.74 H new ATOM 99 N CYS A 8 2.773 0.757 3.307 1.00 0.23 N ATOM 100 CA CYS A 8 3.629 0.074 2.363 1.00 0.24 C ATOM 101 C CYS A 8 4.260 -1.154 2.997 1.00 0.18 C ATOM 102 O CYS A 8 4.642 -1.143 4.171 1.00 0.27 O ATOM 103 CB CYS A 8 4.687 1.056 1.842 1.00 0.40 C ATOM 104 SG CYS A 8 6.382 0.796 2.449 1.00 1.04 S ATOM 0 H CYS A 8 3.270 1.392 3.932 1.00 0.23 H new ATOM 0 HA CYS A 8 3.036 -0.277 1.518 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.700 1.002 0.753 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.378 2.067 2.108 1.00 0.40 H new ATOM 109 N HIS A 9 4.345 -2.216 2.213 1.00 0.14 N ATOM 110 CA HIS A 9 4.906 -3.475 2.657 1.00 0.11 C ATOM 111 C HIS A 9 5.831 -4.005 1.582 1.00 0.11 C ATOM 112 O HIS A 9 5.494 -3.985 0.398 1.00 0.15 O ATOM 113 CB HIS A 9 3.799 -4.499 2.903 1.00 0.15 C ATOM 114 CG HIS A 9 2.636 -3.967 3.676 1.00 0.13 C ATOM 115 ND1 HIS A 9 2.501 -4.092 5.042 1.00 0.17 N ATOM 116 CD2 HIS A 9 1.545 -3.295 3.252 1.00 0.17 C ATOM 117 CE1 HIS A 9 1.370 -3.523 5.422 1.00 0.15 C ATOM 118 NE2 HIS A 9 0.773 -3.029 4.354 1.00 0.15 N ATOM 0 H HIS A 9 4.024 -2.226 1.245 1.00 0.14 H new ATOM 0 HA HIS A 9 5.450 -3.311 3.587 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.443 -4.871 1.942 1.00 0.15 H new ATOM 0 HB3 HIS A 9 4.219 -5.350 3.439 1.00 0.15 H new ATOM 0 HD2 HIS A 9 1.321 -3.018 2.232 1.00 0.17 H new ATOM 0 HE1 HIS A 9 0.998 -3.471 6.435 1.00 0.15 H new ATOM 0 HE2 HIS A 9 -0.117 -2.531 4.349 1.00 0.15 H new ATOM 127 N PHE A 10 6.995 -4.455 1.979 1.00 0.12 N ATOM 128 CA PHE A 10 7.951 -4.971 1.029 1.00 0.13 C ATOM 129 C PHE A 10 7.461 -6.286 0.438 1.00 0.15 C ATOM 130 O PHE A 10 7.184 -7.239 1.173 1.00 0.23 O ATOM 131 CB PHE A 10 9.321 -5.178 1.681 1.00 0.16 C ATOM 132 CG PHE A 10 10.452 -5.161 0.693 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.221 -4.891 -0.645 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.749 -5.421 1.104 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.264 -4.885 -1.548 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.788 -5.414 0.215 1.00 0.47 C ATOM 137 CZ PHE A 10 12.528 -5.110 -1.146 1.00 0.49 C ATOM 0 H PHE A 10 7.304 -4.475 2.951 1.00 0.12 H new ATOM 0 HA PHE A 10 8.054 -4.236 0.231 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.484 -4.398 2.425 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.324 -6.130 2.212 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.217 -4.684 -0.984 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.943 -5.633 2.145 1.00 0.36 H new ATOM 0 HE1 PHE A 10 11.063 -4.697 -2.592 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.792 -5.637 0.544 1.00 0.47 H new ATOM 0 HZ PHE A 10 13.340 -5.059 -1.856 1.00 0.49 H new ATOM 147 N GLY A 11 7.366 -6.345 -0.881 1.00 0.16 N ATOM 148 CA GLY A 11 6.924 -7.554 -1.547 1.00 0.20 C ATOM 149 C GLY A 11 5.646 -7.358 -2.331 1.00 0.18 C ATOM 150 O GLY A 11 5.559 -7.747 -3.498 1.00 0.28 O ATOM 0 H GLY A 11 7.589 -5.571 -1.507 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.708 -7.900 -2.220 1.00 0.20 H new ATOM 0 HA3 GLY A 11 6.773 -8.338 -0.805 1.00 0.20 H new ATOM 154 N GLY A 12 4.655 -6.757 -1.694 1.00 0.13 N ATOM 155 CA GLY A 12 3.390 -6.520 -2.341 1.00 0.14 C ATOM 156 C GLY A 12 2.417 -5.806 -1.433 1.00 0.13 C ATOM 157 O GLY A 12 2.746 -4.770 -0.858 1.00 0.17 O ATOM 0 H GLY A 12 4.709 -6.427 -0.730 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.549 -5.926 -3.241 1.00 0.14 H new ATOM 0 HA3 GLY A 12 2.961 -7.471 -2.657 1.00 0.14 H new ATOM 161 N CYS A 13 1.222 -6.357 -1.303 1.00 0.11 N ATOM 162 CA CYS A 13 0.196 -5.758 -0.467 1.00 0.12 C ATOM 163 C CYS A 13 -0.703 -6.809 0.148 1.00 0.10 C ATOM 164 O CYS A 13 -1.059 -7.792 -0.507 1.00 0.12 O ATOM 165 CB CYS A 13 -0.649 -4.800 -1.297 1.00 0.15 C ATOM 166 SG CYS A 13 0.262 -3.324 -1.821 1.00 0.19 S ATOM 0 H CYS A 13 0.938 -7.220 -1.767 1.00 0.11 H new ATOM 0 HA CYS A 13 0.695 -5.219 0.338 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -1.021 -5.323 -2.178 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.520 -4.496 -0.716 1.00 0.15 H new ATOM 171 N PRO A 14 -1.112 -6.611 1.407 1.00 0.12 N ATOM 172 CA PRO A 14 -2.004 -7.542 2.070 1.00 0.14 C ATOM 173 C PRO A 14 -3.261 -7.705 1.231 1.00 0.11 C ATOM 174 O PRO A 14 -3.829 -6.715 0.771 1.00 0.10 O ATOM 175 CB PRO A 14 -2.319 -6.880 3.417 1.00 0.19 C ATOM 176 CG PRO A 14 -1.265 -5.846 3.617 1.00 0.22 C ATOM 177 CD PRO A 14 -0.768 -5.458 2.252 1.00 0.18 C ATOM 0 HA PRO A 14 -1.575 -8.535 2.205 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.312 -6.430 3.409 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.307 -7.612 4.225 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.669 -4.980 4.141 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.451 -6.237 4.227 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -1.248 -4.546 1.897 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.306 -5.273 2.256 1.00 0.18 H new ATOM 185 N SER A 15 -3.669 -8.940 1.009 1.00 0.15 N ATOM 186 CA SER A 15 -4.838 -9.237 0.200 1.00 0.18 C ATOM 187 C SER A 15 -5.940 -8.197 0.394 1.00 0.17 C ATOM 188 O SER A 15 -6.682 -7.890 -0.543 1.00 0.23 O ATOM 189 CB SER A 15 -5.360 -10.634 0.537 1.00 0.24 C ATOM 190 OG SER A 15 -4.326 -11.602 0.420 1.00 1.40 O ATOM 0 H SER A 15 -3.201 -9.765 1.383 1.00 0.15 H new ATOM 0 HA SER A 15 -4.539 -9.204 -0.848 1.00 0.18 H new ATOM 0 HB2 SER A 15 -5.759 -10.643 1.551 1.00 0.24 H new ATOM 0 HB3 SER A 15 -6.182 -10.891 -0.131 1.00 0.24 H new ATOM 0 HG SER A 15 -4.681 -12.488 0.642 1.00 1.40 H new ATOM 196 N HIS A 16 -6.051 -7.650 1.601 1.00 0.16 N ATOM 197 CA HIS A 16 -7.077 -6.649 1.870 1.00 0.19 C ATOM 198 C HIS A 16 -6.817 -5.378 1.075 1.00 0.16 C ATOM 199 O HIS A 16 -7.726 -4.812 0.476 1.00 0.21 O ATOM 200 CB HIS A 16 -7.140 -6.244 3.343 1.00 0.24 C ATOM 201 CG HIS A 16 -6.625 -7.258 4.296 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.597 -6.991 5.160 1.00 0.31 N ATOM 203 CD2 HIS A 16 -6.988 -8.537 4.523 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.342 -8.059 5.876 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.174 -9.017 5.516 1.00 0.41 N ATOM 0 H HIS A 16 -5.454 -7.878 2.396 1.00 0.16 H new ATOM 0 HA HIS A 16 -8.018 -7.116 1.580 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.573 -5.322 3.475 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.176 -6.020 3.599 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -7.772 -9.081 4.018 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.578 -8.141 6.635 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.206 -9.957 5.910 1.00 0.41 H new ATOM 214 N LEU A 17 -5.577 -4.911 1.136 1.00 0.11 N ATOM 215 CA LEU A 17 -5.179 -3.664 0.497 1.00 0.12 C ATOM 216 C LEU A 17 -5.111 -3.720 -1.023 1.00 0.20 C ATOM 217 O LEU A 17 -5.383 -4.741 -1.662 1.00 0.56 O ATOM 218 CB LEU A 17 -3.847 -3.181 1.077 1.00 0.12 C ATOM 219 CG LEU A 17 -3.864 -2.958 2.593 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.629 -2.204 3.045 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.119 -2.211 3.021 1.00 0.10 C ATOM 0 H LEU A 17 -4.820 -5.385 1.629 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.972 -2.950 0.720 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -3.074 -3.911 0.837 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.568 -2.248 0.587 1.00 0.12 H new ATOM 0 HG LEU A 17 -3.865 -3.938 3.070 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.666 -2.059 4.125 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.738 -2.776 2.786 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.593 -1.234 2.550 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.106 -2.066 4.101 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.152 -1.241 2.525 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -6.000 -2.790 2.744 1.00 0.10 H new ATOM 233 N ILE A 18 -4.754 -2.570 -1.570 1.00 0.13 N ATOM 234 CA ILE A 18 -4.631 -2.336 -2.990 1.00 0.11 C ATOM 235 C ILE A 18 -3.342 -1.566 -3.259 1.00 0.10 C ATOM 236 O ILE A 18 -3.001 -0.636 -2.524 1.00 0.10 O ATOM 237 CB ILE A 18 -5.855 -1.536 -3.509 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.368 -0.563 -2.444 1.00 0.13 C ATOM 239 CG2 ILE A 18 -6.968 -2.471 -3.927 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.584 0.724 -2.368 1.00 0.10 C ATOM 0 H ILE A 18 -4.535 -1.745 -1.011 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.599 -3.291 -3.515 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.530 -0.962 -4.377 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.412 -0.330 -2.651 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.338 -1.054 -1.471 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.816 -1.889 -4.287 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.613 -3.126 -4.723 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.278 -3.073 -3.073 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -6.006 1.362 -1.592 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.544 0.503 -2.130 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.635 1.238 -3.328 1.00 0.10 H new ATOM 252 N LYS A 19 -2.615 -1.971 -4.284 1.00 0.11 N ATOM 253 CA LYS A 19 -1.355 -1.327 -4.624 1.00 0.11 C ATOM 254 C LYS A 19 -1.592 0.111 -5.077 1.00 0.10 C ATOM 255 O LYS A 19 -2.000 0.355 -6.214 1.00 0.14 O ATOM 256 CB LYS A 19 -0.644 -2.125 -5.724 1.00 0.14 C ATOM 257 CG LYS A 19 0.711 -1.564 -6.133 1.00 0.16 C ATOM 258 CD LYS A 19 1.741 -1.680 -5.020 1.00 0.21 C ATOM 259 CE LYS A 19 3.112 -1.213 -5.486 1.00 0.28 C ATOM 260 NZ LYS A 19 3.659 -2.066 -6.574 1.00 0.77 N ATOM 0 H LYS A 19 -2.874 -2.744 -4.898 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.722 -1.304 -3.737 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.510 -3.151 -5.382 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.288 -2.163 -6.603 1.00 0.14 H new ATOM 0 HG2 LYS A 19 1.070 -2.094 -7.015 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.599 -0.517 -6.414 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.423 -1.085 -4.164 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.802 -2.715 -4.684 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.043 -0.183 -5.835 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.801 -1.218 -4.642 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.676 -1.878 -6.684 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 3.516 -3.068 -6.335 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 3.168 -1.849 -7.465 1.00 0.77 H new ATOM 274 N VAL A 20 -1.330 1.062 -4.190 1.00 0.12 N ATOM 275 CA VAL A 20 -1.505 2.475 -4.516 1.00 0.13 C ATOM 276 C VAL A 20 -0.312 2.972 -5.319 1.00 0.13 C ATOM 277 O VAL A 20 -0.446 3.820 -6.203 1.00 0.15 O ATOM 278 CB VAL A 20 -1.694 3.370 -3.265 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.161 3.732 -3.071 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.144 2.700 -2.013 1.00 0.21 C ATOM 0 H VAL A 20 -0.997 0.884 -3.243 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.420 2.549 -5.104 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.130 4.287 -3.432 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.267 4.360 -2.187 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.521 4.273 -3.946 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.746 2.822 -2.941 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.293 3.355 -1.155 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.666 1.758 -1.845 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.079 2.507 -2.142 1.00 0.21 H new ATOM 290 N GLY A 21 0.853 2.428 -5.007 1.00 0.14 N ATOM 291 CA GLY A 21 2.069 2.805 -5.697 1.00 0.17 C ATOM 292 C GLY A 21 3.281 2.177 -5.050 1.00 0.16 C ATOM 293 O GLY A 21 3.138 1.308 -4.190 1.00 0.20 O ATOM 0 H GLY A 21 0.979 1.724 -4.280 1.00 0.14 H new ATOM 0 HA2 GLY A 21 2.009 2.496 -6.740 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.172 3.890 -5.692 1.00 0.17 H new ATOM 297 N SER A 22 4.465 2.603 -5.449 1.00 0.21 N ATOM 298 CA SER A 22 5.697 2.068 -4.891 1.00 0.23 C ATOM 299 C SER A 22 6.074 2.790 -3.601 1.00 0.29 C ATOM 300 O SER A 22 5.713 3.951 -3.395 1.00 0.57 O ATOM 301 CB SER A 22 6.826 2.159 -5.917 1.00 0.31 C ATOM 302 OG SER A 22 6.737 3.354 -6.673 1.00 1.01 O ATOM 0 H SER A 22 4.602 3.321 -6.160 1.00 0.21 H new ATOM 0 HA SER A 22 5.535 1.018 -4.647 1.00 0.23 H new ATOM 0 HB2 SER A 22 7.788 2.119 -5.407 1.00 0.31 H new ATOM 0 HB3 SER A 22 6.784 1.299 -6.585 1.00 0.31 H new ATOM 0 HG SER A 22 7.472 3.387 -7.320 1.00 1.01 H new ATOM 308 N CYS A 23 6.793 2.088 -2.741 1.00 0.27 N ATOM 309 CA CYS A 23 7.232 2.622 -1.464 1.00 0.30 C ATOM 310 C CYS A 23 8.668 3.114 -1.574 1.00 0.32 C ATOM 311 O CYS A 23 9.177 3.331 -2.676 1.00 0.34 O ATOM 312 CB CYS A 23 7.127 1.540 -0.395 1.00 0.33 C ATOM 313 SG CYS A 23 7.451 2.098 1.313 1.00 1.16 S ATOM 0 H CYS A 23 7.090 1.127 -2.911 1.00 0.27 H new ATOM 0 HA CYS A 23 6.595 3.461 -1.185 1.00 0.30 H new ATOM 0 HB2 CYS A 23 6.127 1.108 -0.435 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.829 0.742 -0.639 1.00 0.33 H new ATOM 318 N PHE A 24 9.315 3.294 -0.436 1.00 0.35 N ATOM 319 CA PHE A 24 10.676 3.761 -0.394 1.00 0.40 C ATOM 320 C PHE A 24 11.661 2.634 -0.617 1.00 0.45 C ATOM 321 O PHE A 24 11.562 1.564 -0.008 1.00 0.38 O ATOM 322 CB PHE A 24 10.955 4.428 0.950 1.00 0.52 C ATOM 323 CG PHE A 24 12.350 4.964 1.071 1.00 0.61 C ATOM 324 CD1 PHE A 24 12.802 5.951 0.212 1.00 0.78 C ATOM 325 CD2 PHE A 24 13.211 4.480 2.041 1.00 0.77 C ATOM 326 CE1 PHE A 24 14.086 6.447 0.317 1.00 0.88 C ATOM 327 CE2 PHE A 24 14.495 4.971 2.153 1.00 0.87 C ATOM 328 CZ PHE A 24 14.933 5.960 1.299 1.00 0.83 C ATOM 0 H PHE A 24 8.905 3.118 0.481 1.00 0.35 H new ATOM 0 HA PHE A 24 10.804 4.484 -1.200 1.00 0.40 H new ATOM 0 HB2 PHE A 24 10.247 5.243 1.097 1.00 0.52 H new ATOM 0 HB3 PHE A 24 10.780 3.707 1.748 1.00 0.52 H new ATOM 0 HD1 PHE A 24 12.142 6.338 -0.550 1.00 0.78 H new ATOM 0 HD2 PHE A 24 12.873 3.709 2.718 1.00 0.77 H new ATOM 0 HE1 PHE A 24 14.429 7.212 -0.364 1.00 0.88 H new ATOM 0 HE2 PHE A 24 15.158 4.580 2.911 1.00 0.87 H new ATOM 0 HZ PHE A 24 15.934 6.354 1.395 1.00 0.83 H new ATOM 338 N GLY A 25 12.628 2.915 -1.463 1.00 0.70 N ATOM 339 CA GLY A 25 13.686 1.984 -1.753 1.00 0.91 C ATOM 340 C GLY A 25 13.304 0.765 -2.573 1.00 0.92 C ATOM 341 O GLY A 25 14.069 0.345 -3.443 1.00 1.75 O ATOM 0 H GLY A 25 12.699 3.798 -1.968 1.00 0.70 H new ATOM 0 HA2 GLY A 25 14.476 2.518 -2.281 1.00 0.91 H new ATOM 0 HA3 GLY A 25 14.109 1.642 -0.808 1.00 0.91 H new ATOM 345 N PHE A 26 12.174 0.147 -2.269 1.00 0.60 N ATOM 346 CA PHE A 26 11.789 -1.078 -2.963 1.00 0.51 C ATOM 347 C PHE A 26 10.444 -1.626 -2.493 1.00 0.36 C ATOM 348 O PHE A 26 9.845 -2.476 -3.156 1.00 0.36 O ATOM 349 CB PHE A 26 12.876 -2.125 -2.720 1.00 0.52 C ATOM 350 CG PHE A 26 13.580 -1.971 -1.388 1.00 0.50 C ATOM 351 CD1 PHE A 26 12.948 -1.352 -0.323 1.00 0.43 C ATOM 352 CD2 PHE A 26 14.859 -2.478 -1.194 1.00 0.66 C ATOM 353 CE1 PHE A 26 13.578 -1.242 0.904 1.00 0.49 C ATOM 354 CE2 PHE A 26 15.490 -2.371 0.022 1.00 0.70 C ATOM 355 CZ PHE A 26 14.896 -1.621 1.037 1.00 0.61 C ATOM 0 H PHE A 26 11.515 0.464 -1.559 1.00 0.60 H new ATOM 0 HA PHE A 26 11.684 -0.848 -4.023 1.00 0.51 H new ATOM 0 HB2 PHE A 26 12.430 -3.118 -2.773 1.00 0.52 H new ATOM 0 HB3 PHE A 26 13.613 -2.063 -3.520 1.00 0.52 H new ATOM 0 HD1 PHE A 26 11.953 -0.951 -0.451 1.00 0.43 H new ATOM 0 HD2 PHE A 26 15.366 -2.965 -2.014 1.00 0.66 H new ATOM 0 HE1 PHE A 26 13.037 -0.859 1.757 1.00 0.49 H new ATOM 0 HE2 PHE A 26 16.437 -2.863 0.190 1.00 0.70 H new ATOM 0 HZ PHE A 26 15.461 -1.342 1.914 1.00 0.61 H new ATOM 365 N ARG A 27 9.985 -1.163 -1.345 1.00 0.30 N ATOM 366 CA ARG A 27 8.729 -1.631 -0.787 1.00 0.21 C ATOM 367 C ARG A 27 7.562 -1.214 -1.658 1.00 0.17 C ATOM 368 O ARG A 27 7.684 -0.307 -2.474 1.00 0.21 O ATOM 369 CB ARG A 27 8.556 -1.091 0.632 1.00 0.25 C ATOM 370 CG ARG A 27 9.484 -1.746 1.620 1.00 0.27 C ATOM 371 CD ARG A 27 9.519 -1.004 2.943 1.00 0.31 C ATOM 372 NE ARG A 27 10.221 0.275 2.836 1.00 0.37 N ATOM 373 CZ ARG A 27 10.364 1.129 3.851 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.806 0.869 5.027 1.00 0.64 N ATOM 375 NH2 ARG A 27 11.067 2.244 3.688 1.00 0.59 N ATOM 0 H ARG A 27 10.464 -0.462 -0.780 1.00 0.30 H new ATOM 0 HA ARG A 27 8.750 -2.720 -0.752 1.00 0.21 H new ATOM 0 HB2 ARG A 27 8.733 -0.016 0.631 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.525 -1.244 0.951 1.00 0.25 H new ATOM 0 HG2 ARG A 27 9.166 -2.775 1.789 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.489 -1.788 1.201 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.500 -0.830 3.288 1.00 0.31 H new ATOM 0 HD3 ARG A 27 10.008 -1.624 3.694 1.00 0.31 H new ATOM 0 HE ARG A 27 10.624 0.528 1.934 1.00 0.37 H new ATOM 0 HH11 ARG A 27 9.266 0.014 5.157 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.918 1.524 5.801 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.498 2.448 2.786 1.00 0.59 H new ATOM 0 HH22 ARG A 27 11.176 2.896 4.464 1.00 0.59 H new ATOM 389 N SER A 28 6.438 -1.874 -1.477 1.00 0.12 N ATOM 390 CA SER A 28 5.240 -1.569 -2.230 1.00 0.10 C ATOM 391 C SER A 28 4.282 -0.775 -1.344 1.00 0.07 C ATOM 392 O SER A 28 4.135 -1.079 -0.160 1.00 0.08 O ATOM 393 CB SER A 28 4.600 -2.869 -2.722 1.00 0.11 C ATOM 394 OG SER A 28 5.431 -3.512 -3.676 1.00 0.68 O ATOM 0 H SER A 28 6.329 -2.635 -0.806 1.00 0.12 H new ATOM 0 HA SER A 28 5.484 -0.963 -3.103 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.425 -3.536 -1.877 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.628 -2.655 -3.166 1.00 0.11 H new ATOM 0 HG SER A 28 5.004 -4.341 -3.976 1.00 0.68 H new ATOM 400 N CYS A 29 3.653 0.247 -1.903 1.00 0.08 N ATOM 401 CA CYS A 29 2.727 1.080 -1.146 1.00 0.08 C ATOM 402 C CYS A 29 1.313 0.544 -1.292 1.00 0.08 C ATOM 403 O CYS A 29 0.841 0.305 -2.408 1.00 0.10 O ATOM 404 CB CYS A 29 2.810 2.535 -1.615 1.00 0.14 C ATOM 405 SG CYS A 29 3.243 3.704 -0.289 1.00 0.72 S ATOM 0 H CYS A 29 3.766 0.521 -2.879 1.00 0.08 H new ATOM 0 HA CYS A 29 3.003 1.050 -0.092 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.551 2.610 -2.410 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.851 2.825 -2.045 1.00 0.14 H new ATOM 410 N CYS A 30 0.656 0.308 -0.162 1.00 0.07 N ATOM 411 CA CYS A 30 -0.671 -0.260 -0.165 1.00 0.10 C ATOM 412 C CYS A 30 -1.686 0.616 0.548 1.00 0.09 C ATOM 413 O CYS A 30 -1.415 1.213 1.592 1.00 0.14 O ATOM 414 CB CYS A 30 -0.599 -1.625 0.494 1.00 0.13 C ATOM 415 SG CYS A 30 0.856 -2.569 -0.041 1.00 0.16 S ATOM 0 H CYS A 30 1.029 0.505 0.767 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.011 -0.341 -1.197 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.573 -1.503 1.577 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.502 -2.188 0.259 1.00 0.13 H new ATOM 420 N ALA A 31 -2.861 0.659 -0.037 1.00 0.10 N ATOM 421 CA ALA A 31 -3.985 1.411 0.474 1.00 0.10 C ATOM 422 C ALA A 31 -5.171 0.476 0.555 1.00 0.09 C ATOM 423 O ALA A 31 -5.076 -0.664 0.124 1.00 0.08 O ATOM 424 CB ALA A 31 -4.286 2.602 -0.414 1.00 0.12 C ATOM 0 H ALA A 31 -3.067 0.160 -0.902 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.756 1.805 1.464 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -5.135 3.152 -0.009 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.415 3.256 -0.453 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.524 2.255 -1.419 1.00 0.12 H new ATOM 430 N TRP A 32 -6.261 0.922 1.124 1.00 0.09 N ATOM 431 CA TRP A 32 -7.426 0.084 1.257 1.00 0.09 C ATOM 432 C TRP A 32 -8.328 0.151 0.003 1.00 0.09 C ATOM 433 O TRP A 32 -8.465 1.188 -0.629 1.00 0.15 O ATOM 434 CB TRP A 32 -8.151 0.475 2.534 1.00 0.11 C ATOM 435 CG TRP A 32 -7.667 -0.272 3.731 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.702 0.095 4.623 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.122 -1.545 4.134 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.555 -0.886 5.577 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.418 -1.911 5.288 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.069 -2.400 3.615 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.642 -3.121 5.938 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.300 -3.605 4.249 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.588 -3.957 5.404 1.00 0.43 C ATOM 0 H TRP A 32 -6.367 1.863 1.504 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.127 -0.962 1.332 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -8.025 1.544 2.704 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.219 0.296 2.408 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.139 1.016 4.586 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -5.911 -0.855 6.367 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.622 -2.132 2.727 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.092 -3.391 6.828 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -10.038 -4.285 3.850 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.788 -4.904 5.882 1.00 0.43 H new ATOM 454 N PRO A 33 -8.886 -0.996 -0.401 1.00 0.13 N ATOM 455 CA PRO A 33 -9.731 -1.156 -1.615 1.00 0.15 C ATOM 456 C PRO A 33 -11.037 -0.346 -1.676 1.00 0.19 C ATOM 457 O PRO A 33 -11.654 -0.296 -2.740 1.00 0.27 O ATOM 458 CB PRO A 33 -10.096 -2.643 -1.579 1.00 0.17 C ATOM 459 CG PRO A 33 -9.904 -3.027 -0.158 1.00 0.21 C ATOM 460 CD PRO A 33 -8.677 -2.291 0.248 1.00 0.25 C ATOM 0 HA PRO A 33 -9.171 -0.793 -2.477 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.124 -2.809 -1.902 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.456 -3.227 -2.240 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.761 -2.742 0.452 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.779 -4.104 -0.049 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.593 -2.199 1.331 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.769 -2.783 -0.101 1.00 0.25 H new ATOM 468 N TRP A 34 -11.489 0.239 -0.569 1.00 0.17 N ATOM 469 CA TRP A 34 -12.764 0.995 -0.560 1.00 0.21 C ATOM 470 C TRP A 34 -13.079 1.620 -1.916 1.00 0.25 C ATOM 471 O TRP A 34 -14.240 1.736 -2.310 1.00 0.32 O ATOM 472 CB TRP A 34 -12.753 2.105 0.503 1.00 0.21 C ATOM 473 CG TRP A 34 -11.391 2.400 1.020 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.964 2.219 2.293 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.270 2.906 0.283 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.651 2.552 2.393 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.195 2.968 1.176 1.00 0.14 C ATOM 478 CE3 TRP A 34 -10.059 3.296 -1.040 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.931 3.391 0.791 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.809 3.717 -1.426 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.757 3.755 -0.522 1.00 0.15 C ATOM 0 H TRP A 34 -11.007 0.212 0.329 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.539 0.266 -0.322 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.178 3.013 0.076 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.395 1.812 1.333 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.577 1.863 3.108 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.093 2.499 3.245 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.870 3.267 -1.753 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -7.115 3.433 1.497 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.643 4.023 -2.448 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.782 4.077 -0.857 1.00 0.15 H new ATOM 492 N ASN A 35 -12.041 2.041 -2.608 1.00 0.23 N ATOM 493 CA ASN A 35 -12.177 2.693 -3.900 1.00 0.28 C ATOM 494 C ASN A 35 -10.880 2.528 -4.669 1.00 0.31 C ATOM 495 O ASN A 35 -10.416 3.447 -5.348 1.00 0.61 O ATOM 496 CB ASN A 35 -12.443 4.191 -3.703 1.00 0.35 C ATOM 497 CG ASN A 35 -13.134 4.514 -2.389 1.00 0.80 C ATOM 498 OD1 ASN A 35 -14.336 4.304 -2.228 1.00 1.90 O ATOM 499 ND2 ASN A 35 -12.364 5.018 -1.429 1.00 0.41 N ATOM 0 H ASN A 35 -11.076 1.942 -2.293 1.00 0.23 H new ATOM 0 HA ASN A 35 -13.007 2.244 -4.446 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -11.496 4.730 -3.749 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -13.057 4.555 -4.527 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -12.766 5.245 -0.519 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -11.372 5.177 -1.602 1.00 0.41 H new ATOM 506 N ALA A 36 -10.288 1.361 -4.539 1.00 0.36 N ATOM 507 CA ALA A 36 -9.035 1.062 -5.195 1.00 0.38 C ATOM 508 C ALA A 36 -8.982 -0.413 -5.561 1.00 0.56 C ATOM 509 O ALA A 36 -8.100 -0.810 -6.348 1.00 1.32 O ATOM 510 CB ALA A 36 -7.875 1.444 -4.287 1.00 0.34 C ATOM 511 OXT ALA A 36 -9.843 -1.172 -5.066 1.00 1.24 O ATOM 0 H ALA A 36 -10.660 0.595 -3.977 1.00 0.36 H new ATOM 0 HA ALA A 36 -8.956 1.643 -6.114 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.933 1.217 -4.786 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.921 2.511 -4.067 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.939 0.879 -3.357 1.00 0.34 H new TER 517 ALA A 36