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 Single : A 1 LEU N :NH3+ 144:sc= 0.0363 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= 1.25 F(o=-3.9!,f=1.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.3) USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= -0.0789 (180deg=-0.448) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0309 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0581 USER MOD Single : A 35 ASN : amide:sc= -2.6 X(o=-2.6,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.907 2.679 6.581 1.00 0.86 N ATOM 2 CA LEU A 1 5.639 3.956 5.887 1.00 0.68 C ATOM 3 C LEU A 1 4.199 4.004 5.423 1.00 0.58 C ATOM 4 O LEU A 1 3.649 2.989 5.000 1.00 0.53 O ATOM 5 CB LEU A 1 6.564 4.081 4.678 1.00 0.68 C ATOM 6 CG LEU A 1 6.490 5.435 3.966 1.00 0.99 C ATOM 7 CD1 LEU A 1 7.027 6.544 4.859 1.00 1.61 C ATOM 8 CD2 LEU A 1 7.243 5.391 2.650 1.00 1.56 C ATOM 0 H1 LEU A 1 6.874 2.363 6.366 1.00 0.86 H new ATOM 0 H2 LEU A 1 5.807 2.814 7.607 1.00 0.86 H new ATOM 0 H3 LEU A 1 5.228 1.960 6.259 1.00 0.86 H new ATOM 0 HA LEU A 1 5.820 4.780 6.577 1.00 0.68 H new ATOM 0 HB2 LEU A 1 7.591 3.909 5.001 1.00 0.68 H new ATOM 0 HB3 LEU A 1 6.319 3.294 3.964 1.00 0.68 H new ATOM 0 HG LEU A 1 5.443 5.650 3.751 1.00 0.99 H new ATOM 0 HD11 LEU A 1 6.965 7.497 4.333 1.00 1.61 H new ATOM 0 HD12 LEU A 1 6.435 6.594 5.773 1.00 1.61 H new ATOM 0 HD13 LEU A 1 8.067 6.336 5.112 1.00 1.61 H new ATOM 0 HD21 LEU A 1 7.178 6.363 2.161 1.00 1.56 H new ATOM 0 HD22 LEU A 1 8.289 5.149 2.837 1.00 1.56 H new ATOM 0 HD23 LEU A 1 6.804 4.630 2.005 1.00 1.56 H new ATOM 22 N PHE A 2 3.589 5.174 5.486 1.00 0.56 N ATOM 23 CA PHE A 2 2.216 5.311 5.051 1.00 0.48 C ATOM 24 C PHE A 2 2.154 5.418 3.543 1.00 0.46 C ATOM 25 O PHE A 2 3.147 5.722 2.878 1.00 0.52 O ATOM 26 CB PHE A 2 1.527 6.533 5.661 1.00 0.47 C ATOM 27 CG PHE A 2 0.025 6.508 5.498 1.00 0.42 C ATOM 28 CD1 PHE A 2 -0.571 7.059 4.375 1.00 0.38 C ATOM 29 CD2 PHE A 2 -0.791 5.930 6.464 1.00 0.49 C ATOM 30 CE1 PHE A 2 -1.944 7.036 4.220 1.00 0.40 C ATOM 31 CE2 PHE A 2 -2.163 5.904 6.310 1.00 0.51 C ATOM 32 CZ PHE A 2 -2.743 6.468 5.209 1.00 0.46 C ATOM 0 H PHE A 2 4.019 6.032 5.830 1.00 0.56 H new ATOM 0 HA PHE A 2 1.690 4.420 5.393 1.00 0.48 H new ATOM 0 HB2 PHE A 2 1.771 6.588 6.722 1.00 0.47 H new ATOM 0 HB3 PHE A 2 1.922 7.436 5.196 1.00 0.47 H new ATOM 0 HD1 PHE A 2 0.045 7.512 3.612 1.00 0.38 H new ATOM 0 HD2 PHE A 2 -0.346 5.495 7.347 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -2.396 7.457 3.334 1.00 0.40 H new ATOM 0 HE2 PHE A 2 -2.780 5.436 7.063 1.00 0.51 H new ATOM 0 HZ PHE A 2 -3.818 6.473 5.106 1.00 0.46 H new ATOM 42 N CYS A 3 0.975 5.193 3.025 1.00 0.39 N ATOM 43 CA CYS A 3 0.715 5.274 1.608 1.00 0.40 C ATOM 44 C CYS A 3 -0.728 5.693 1.427 1.00 0.35 C ATOM 45 O CYS A 3 -1.592 5.231 2.164 1.00 0.32 O ATOM 46 CB CYS A 3 0.993 3.930 0.942 1.00 0.44 C ATOM 47 SG CYS A 3 2.724 3.376 1.109 1.00 0.99 S ATOM 0 H CYS A 3 0.157 4.945 3.581 1.00 0.39 H new ATOM 0 HA CYS A 3 1.370 6.006 1.136 1.00 0.40 H new ATOM 0 HB2 CYS A 3 0.336 3.176 1.375 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.743 4.000 -0.117 1.00 0.44 H new ATOM 52 N LYS A 4 -0.973 6.598 0.489 1.00 0.39 N ATOM 53 CA LYS A 4 -2.312 7.131 0.240 1.00 0.39 C ATOM 54 C LYS A 4 -3.416 6.099 0.470 1.00 0.32 C ATOM 55 O LYS A 4 -3.958 5.532 -0.481 1.00 0.38 O ATOM 56 CB LYS A 4 -2.416 7.663 -1.185 1.00 0.50 C ATOM 57 CG LYS A 4 -1.570 8.893 -1.454 1.00 0.63 C ATOM 58 CD LYS A 4 -1.777 9.389 -2.875 1.00 0.77 C ATOM 59 CE LYS A 4 -1.074 10.710 -3.126 1.00 1.37 C ATOM 60 NZ LYS A 4 -1.351 11.227 -4.491 1.00 2.20 N ATOM 0 H LYS A 4 -0.253 6.985 -0.121 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.458 7.938 0.958 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.121 6.875 -1.877 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.459 7.900 -1.397 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.831 9.681 -0.747 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.518 8.658 -1.296 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -1.406 8.642 -3.577 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -2.844 9.504 -3.067 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -1.399 11.442 -2.386 1.00 1.37 H new ATOM 0 HE3 LYS A 4 0.001 10.581 -2.996 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -0.855 12.131 -4.627 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -1.018 10.539 -5.197 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -2.374 11.373 -4.606 1.00 2.20 H new ATOM 74 N GLY A 5 -3.757 5.874 1.732 1.00 0.25 N ATOM 75 CA GLY A 5 -4.802 4.931 2.057 1.00 0.24 C ATOM 76 C GLY A 5 -4.438 3.998 3.193 1.00 0.23 C ATOM 77 O GLY A 5 -5.259 3.732 4.074 1.00 0.33 O ATOM 0 H GLY A 5 -3.326 6.330 2.536 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.706 5.479 2.322 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.036 4.340 1.172 1.00 0.24 H new ATOM 81 N GLY A 6 -3.217 3.488 3.174 1.00 0.18 N ATOM 82 CA GLY A 6 -2.782 2.575 4.210 1.00 0.21 C ATOM 83 C GLY A 6 -1.290 2.628 4.448 1.00 0.22 C ATOM 84 O GLY A 6 -0.705 3.710 4.506 1.00 0.40 O ATOM 0 H GLY A 6 -2.518 3.690 2.459 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.302 2.811 5.138 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -3.066 1.559 3.935 1.00 0.21 H new ATOM 88 N SER A 7 -0.672 1.465 4.596 1.00 0.25 N ATOM 89 CA SER A 7 0.756 1.389 4.844 1.00 0.28 C ATOM 90 C SER A 7 1.483 0.686 3.698 1.00 0.22 C ATOM 91 O SER A 7 0.873 -0.016 2.889 1.00 0.24 O ATOM 92 CB SER A 7 1.017 0.664 6.165 1.00 0.40 C ATOM 93 OG SER A 7 0.119 1.109 7.172 1.00 0.74 O ATOM 0 H SER A 7 -1.141 0.560 4.548 1.00 0.25 H new ATOM 0 HA SER A 7 1.145 2.405 4.910 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.907 -0.411 6.023 1.00 0.40 H new ATOM 0 HB3 SER A 7 2.044 0.840 6.484 1.00 0.40 H new ATOM 0 HG SER A 7 0.302 0.631 8.008 1.00 0.74 H new ATOM 99 N CYS A 8 2.789 0.883 3.643 1.00 0.23 N ATOM 100 CA CYS A 8 3.626 0.294 2.612 1.00 0.24 C ATOM 101 C CYS A 8 4.253 -0.993 3.127 1.00 0.18 C ATOM 102 O CYS A 8 4.652 -1.083 4.289 1.00 0.27 O ATOM 103 CB CYS A 8 4.677 1.323 2.172 1.00 0.40 C ATOM 104 SG CYS A 8 6.411 0.902 2.512 1.00 1.04 S ATOM 0 H CYS A 8 3.300 1.457 4.314 1.00 0.23 H new ATOM 0 HA CYS A 8 3.029 0.031 1.739 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.569 1.485 1.100 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.453 2.271 2.662 1.00 0.40 H new ATOM 109 N HIS A 9 4.297 -1.998 2.269 1.00 0.14 N ATOM 110 CA HIS A 9 4.833 -3.298 2.628 1.00 0.11 C ATOM 111 C HIS A 9 5.765 -3.790 1.535 1.00 0.11 C ATOM 112 O HIS A 9 5.436 -3.732 0.352 1.00 0.15 O ATOM 113 CB HIS A 9 3.698 -4.312 2.802 1.00 0.15 C ATOM 114 CG HIS A 9 2.567 -3.850 3.670 1.00 0.13 C ATOM 115 ND1 HIS A 9 1.523 -3.040 3.388 1.00 0.17 N flip ATOM 116 CD2 HIS A 9 2.399 -4.238 4.981 1.00 0.17 C flip ATOM 117 CE1 HIS A 9 0.746 -2.958 4.517 1.00 0.15 C flip ATOM 118 NE2 HIS A 9 1.295 -3.695 5.462 1.00 0.15 N flip ATOM 0 H HIS A 9 3.963 -1.935 1.307 1.00 0.14 H new ATOM 0 HA HIS A 9 5.379 -3.199 3.566 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.302 -4.565 1.818 1.00 0.15 H new ATOM 0 HB3 HIS A 9 4.110 -5.228 3.225 1.00 0.15 H new ATOM 0 HD1 HIS A 9 1.345 -2.574 2.498 1.00 0.17 H new ATOM 0 HD2 HIS A 9 3.066 -4.886 5.530 1.00 0.17 H new ATOM 0 HE1 HIS A 9 -0.164 -2.385 4.615 1.00 0.15 H new ATOM 127 N PHE A 10 6.926 -4.263 1.929 1.00 0.12 N ATOM 128 CA PHE A 10 7.897 -4.764 0.978 1.00 0.13 C ATOM 129 C PHE A 10 7.443 -6.112 0.420 1.00 0.15 C ATOM 130 O PHE A 10 7.041 -6.996 1.179 1.00 0.23 O ATOM 131 CB PHE A 10 9.270 -4.913 1.644 1.00 0.16 C ATOM 132 CG PHE A 10 10.426 -4.806 0.688 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.220 -4.511 -0.650 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.724 -4.979 1.133 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.273 -4.396 -1.520 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.789 -4.867 0.263 1.00 0.47 C ATOM 137 CZ PHE A 10 12.564 -4.575 -1.068 1.00 0.49 C ATOM 0 H PHE A 10 7.223 -4.312 2.904 1.00 0.12 H new ATOM 0 HA PHE A 10 7.978 -4.049 0.159 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.375 -4.147 2.413 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.316 -5.879 2.147 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.213 -4.369 -1.014 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.906 -5.204 2.173 1.00 0.36 H new ATOM 0 HE1 PHE A 10 11.092 -4.165 -2.559 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.798 -5.008 0.622 1.00 0.47 H new ATOM 0 HZ PHE A 10 13.395 -4.487 -1.752 1.00 0.49 H new ATOM 147 N GLY A 11 7.513 -6.264 -0.895 1.00 0.16 N ATOM 148 CA GLY A 11 7.115 -7.508 -1.529 1.00 0.20 C ATOM 149 C GLY A 11 5.802 -7.390 -2.268 1.00 0.18 C ATOM 150 O GLY A 11 5.691 -7.802 -3.426 1.00 0.28 O ATOM 0 H GLY A 11 7.840 -5.544 -1.539 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.893 -7.822 -2.225 1.00 0.20 H new ATOM 0 HA3 GLY A 11 7.032 -8.287 -0.771 1.00 0.20 H new ATOM 154 N GLY A 12 4.810 -6.820 -1.609 1.00 0.13 N ATOM 155 CA GLY A 12 3.515 -6.651 -2.215 1.00 0.14 C ATOM 156 C GLY A 12 2.545 -5.991 -1.267 1.00 0.13 C ATOM 157 O GLY A 12 2.918 -5.077 -0.533 1.00 0.17 O ATOM 0 H GLY A 12 4.883 -6.468 -0.654 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.610 -6.048 -3.118 1.00 0.14 H new ATOM 0 HA3 GLY A 12 3.125 -7.622 -2.519 1.00 0.14 H new ATOM 161 N CYS A 13 1.311 -6.457 -1.263 1.00 0.11 N ATOM 162 CA CYS A 13 0.292 -5.899 -0.393 1.00 0.12 C ATOM 163 C CYS A 13 -0.691 -6.962 0.049 1.00 0.10 C ATOM 164 O CYS A 13 -1.135 -7.782 -0.760 1.00 0.12 O ATOM 165 CB CYS A 13 -0.458 -4.797 -1.125 1.00 0.15 C ATOM 166 SG CYS A 13 0.573 -3.359 -1.528 1.00 0.19 S ATOM 0 H CYS A 13 0.988 -7.223 -1.854 1.00 0.11 H new ATOM 0 HA CYS A 13 0.785 -5.494 0.490 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.876 -5.203 -2.046 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.298 -4.471 -0.511 1.00 0.15 H new ATOM 171 N PRO A 14 -1.069 -6.953 1.335 1.00 0.12 N ATOM 172 CA PRO A 14 -2.030 -7.909 1.858 1.00 0.14 C ATOM 173 C PRO A 14 -3.283 -7.894 0.999 1.00 0.11 C ATOM 174 O PRO A 14 -3.782 -6.825 0.650 1.00 0.10 O ATOM 175 CB PRO A 14 -2.327 -7.404 3.273 1.00 0.19 C ATOM 176 CG PRO A 14 -1.161 -6.550 3.639 1.00 0.22 C ATOM 177 CD PRO A 14 -0.613 -5.995 2.356 1.00 0.18 C ATOM 0 HA PRO A 14 -1.663 -8.935 1.859 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.256 -6.834 3.300 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.441 -8.234 3.971 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.465 -5.746 4.310 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.404 -7.133 4.163 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -0.991 -4.992 2.160 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.474 -5.926 2.382 1.00 0.18 H new ATOM 185 N SER A 15 -3.761 -9.070 0.637 1.00 0.15 N ATOM 186 CA SER A 15 -4.932 -9.207 -0.211 1.00 0.18 C ATOM 187 C SER A 15 -5.970 -8.128 0.079 1.00 0.17 C ATOM 188 O SER A 15 -6.666 -7.674 -0.829 1.00 0.23 O ATOM 189 CB SER A 15 -5.555 -10.595 -0.037 1.00 0.24 C ATOM 190 OG SER A 15 -6.655 -10.783 -0.915 1.00 1.40 O ATOM 0 H SER A 15 -3.349 -9.958 0.922 1.00 0.15 H new ATOM 0 HA SER A 15 -4.605 -9.085 -1.244 1.00 0.18 H new ATOM 0 HB2 SER A 15 -4.802 -11.360 -0.226 1.00 0.24 H new ATOM 0 HB3 SER A 15 -5.885 -10.721 0.994 1.00 0.24 H new ATOM 0 HG SER A 15 -7.031 -11.678 -0.782 1.00 1.40 H new ATOM 196 N HIS A 16 -6.082 -7.718 1.335 1.00 0.16 N ATOM 197 CA HIS A 16 -7.056 -6.692 1.694 1.00 0.19 C ATOM 198 C HIS A 16 -6.739 -5.393 0.985 1.00 0.16 C ATOM 199 O HIS A 16 -7.617 -4.741 0.429 1.00 0.21 O ATOM 200 CB HIS A 16 -7.056 -6.384 3.186 1.00 0.24 C ATOM 201 CG HIS A 16 -6.625 -7.516 4.043 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.575 -7.424 4.921 1.00 0.31 N ATOM 203 CD2 HIS A 16 -7.099 -8.774 4.147 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.417 -8.577 5.528 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.331 -9.416 5.081 1.00 0.41 N ATOM 0 H HIS A 16 -5.522 -8.071 2.111 1.00 0.16 H new ATOM 0 HA HIS A 16 -8.028 -7.088 1.400 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.399 -5.534 3.370 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.060 -6.081 3.483 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -7.928 -9.195 3.597 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.664 -8.801 6.269 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.447 -10.384 5.382 1.00 0.41 H new ATOM 214 N LEU A 17 -5.477 -5.007 1.070 1.00 0.11 N ATOM 215 CA LEU A 17 -5.009 -3.757 0.508 1.00 0.12 C ATOM 216 C LEU A 17 -4.820 -3.787 -0.998 1.00 0.20 C ATOM 217 O LEU A 17 -4.614 -4.831 -1.622 1.00 0.56 O ATOM 218 CB LEU A 17 -3.725 -3.316 1.206 1.00 0.12 C ATOM 219 CG LEU A 17 -3.864 -3.159 2.722 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.628 -2.513 3.312 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.109 -2.349 3.068 1.00 0.10 C ATOM 0 H LEU A 17 -4.750 -5.554 1.531 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.798 -3.027 0.688 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.941 -4.044 0.997 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.400 -2.366 0.781 1.00 0.12 H new ATOM 0 HG LEU A 17 -3.969 -4.153 3.157 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.750 -2.412 4.390 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.757 -3.134 3.102 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.486 -1.527 2.869 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.189 -2.249 4.150 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.036 -1.359 2.617 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -5.993 -2.859 2.684 1.00 0.10 H new ATOM 233 N ILE A 18 -4.907 -2.597 -1.543 1.00 0.13 N ATOM 234 CA ILE A 18 -4.775 -2.323 -2.951 1.00 0.11 C ATOM 235 C ILE A 18 -3.451 -1.611 -3.223 1.00 0.10 C ATOM 236 O ILE A 18 -3.075 -0.683 -2.503 1.00 0.10 O ATOM 237 CB ILE A 18 -5.971 -1.457 -3.420 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.386 -0.456 -2.332 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.148 -2.337 -3.770 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.468 0.737 -2.215 1.00 0.10 C ATOM 0 H ILE A 18 -5.079 -1.757 -0.991 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.778 -3.260 -3.508 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.657 -0.902 -4.304 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.397 -0.105 -2.541 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.420 -0.971 -1.372 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.982 -1.716 -4.098 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.866 -3.019 -4.572 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.446 -2.911 -2.893 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -5.828 1.397 -1.426 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.460 0.398 -1.974 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.452 1.278 -3.161 1.00 0.10 H new ATOM 252 N LYS A 19 -2.739 -2.059 -4.243 1.00 0.11 N ATOM 253 CA LYS A 19 -1.457 -1.470 -4.595 1.00 0.11 C ATOM 254 C LYS A 19 -1.657 -0.058 -5.139 1.00 0.10 C ATOM 255 O LYS A 19 -1.891 0.131 -6.336 1.00 0.14 O ATOM 256 CB LYS A 19 -0.739 -2.343 -5.633 1.00 0.14 C ATOM 257 CG LYS A 19 0.622 -1.814 -6.066 1.00 0.16 C ATOM 258 CD LYS A 19 1.713 -2.126 -5.054 1.00 0.21 C ATOM 259 CE LYS A 19 3.093 -1.831 -5.628 1.00 0.28 C ATOM 260 NZ LYS A 19 3.428 -2.728 -6.768 1.00 0.77 N ATOM 0 H LYS A 19 -3.028 -2.831 -4.844 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.839 -1.415 -3.699 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.612 -3.345 -5.222 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.375 -2.438 -6.513 1.00 0.14 H new ATOM 0 HG2 LYS A 19 0.888 -2.249 -7.029 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.561 -0.735 -6.209 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.557 -1.534 -4.152 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.654 -3.174 -4.762 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.133 -0.793 -5.960 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.843 -1.945 -4.845 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.458 -2.740 -6.909 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 3.096 -3.691 -6.561 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 2.964 -2.380 -7.631 1.00 0.77 H new ATOM 274 N VAL A 20 -1.562 0.927 -4.259 1.00 0.12 N ATOM 275 CA VAL A 20 -1.722 2.325 -4.650 1.00 0.13 C ATOM 276 C VAL A 20 -0.515 2.777 -5.459 1.00 0.13 C ATOM 277 O VAL A 20 -0.609 3.660 -6.315 1.00 0.15 O ATOM 278 CB VAL A 20 -1.918 3.264 -3.434 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.392 3.577 -3.230 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.327 2.655 -2.168 1.00 0.21 C ATOM 0 H VAL A 20 -1.375 0.787 -3.266 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.625 2.388 -5.257 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.389 4.194 -3.643 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.508 4.238 -2.371 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.787 4.066 -4.120 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.939 2.651 -3.052 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.479 3.336 -1.331 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.819 1.705 -1.957 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.259 2.487 -2.309 1.00 0.21 H new ATOM 290 N GLY A 21 0.616 2.153 -5.177 1.00 0.14 N ATOM 291 CA GLY A 21 1.850 2.466 -5.866 1.00 0.17 C ATOM 292 C GLY A 21 3.022 1.807 -5.182 1.00 0.16 C ATOM 293 O GLY A 21 2.842 0.821 -4.465 1.00 0.20 O ATOM 0 H GLY A 21 0.702 1.422 -4.470 1.00 0.14 H new ATOM 0 HA2 GLY A 21 1.790 2.130 -6.901 1.00 0.17 H new ATOM 0 HA3 GLY A 21 1.996 3.546 -5.889 1.00 0.17 H new ATOM 297 N SER A 22 4.213 2.347 -5.370 1.00 0.21 N ATOM 298 CA SER A 22 5.392 1.795 -4.731 1.00 0.23 C ATOM 299 C SER A 22 5.662 2.533 -3.428 1.00 0.29 C ATOM 300 O SER A 22 4.921 3.442 -3.056 1.00 0.57 O ATOM 301 CB SER A 22 6.610 1.869 -5.654 1.00 0.31 C ATOM 302 OG SER A 22 7.691 1.122 -5.122 1.00 1.01 O ATOM 0 H SER A 22 4.388 3.163 -5.957 1.00 0.21 H new ATOM 0 HA SER A 22 5.207 0.743 -4.515 1.00 0.23 H new ATOM 0 HB2 SER A 22 6.348 1.486 -6.640 1.00 0.31 H new ATOM 0 HB3 SER A 22 6.910 2.909 -5.785 1.00 0.31 H new ATOM 0 HG SER A 22 8.459 1.181 -5.728 1.00 1.01 H new ATOM 308 N CYS A 23 6.711 2.133 -2.740 1.00 0.27 N ATOM 309 CA CYS A 23 7.084 2.731 -1.471 1.00 0.30 C ATOM 310 C CYS A 23 8.516 3.244 -1.528 1.00 0.32 C ATOM 311 O CYS A 23 9.093 3.386 -2.610 1.00 0.34 O ATOM 312 CB CYS A 23 6.921 1.686 -0.366 1.00 0.33 C ATOM 313 SG CYS A 23 7.391 2.219 1.317 1.00 1.16 S ATOM 0 H CYS A 23 7.332 1.383 -3.044 1.00 0.27 H new ATOM 0 HA CYS A 23 6.436 3.582 -1.259 1.00 0.30 H new ATOM 0 HB2 CYS A 23 5.879 1.366 -0.347 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.518 0.812 -0.629 1.00 0.33 H new ATOM 318 N PHE A 24 9.080 3.525 -0.369 1.00 0.35 N ATOM 319 CA PHE A 24 10.420 4.029 -0.263 1.00 0.40 C ATOM 320 C PHE A 24 11.446 2.953 -0.539 1.00 0.45 C ATOM 321 O PHE A 24 11.383 1.844 0.002 1.00 0.38 O ATOM 322 CB PHE A 24 10.637 4.622 1.128 1.00 0.52 C ATOM 323 CG PHE A 24 12.005 5.202 1.332 1.00 0.61 C ATOM 324 CD1 PHE A 24 12.498 6.156 0.462 1.00 0.78 C ATOM 325 CD2 PHE A 24 12.796 4.787 2.388 1.00 0.77 C ATOM 326 CE1 PHE A 24 13.757 6.689 0.641 1.00 0.88 C ATOM 327 CE2 PHE A 24 14.057 5.318 2.574 1.00 0.87 C ATOM 328 CZ PHE A 24 14.531 6.280 1.716 1.00 0.83 C ATOM 0 H PHE A 24 8.610 3.406 0.528 1.00 0.35 H new ATOM 0 HA PHE A 24 10.550 4.806 -1.016 1.00 0.40 H new ATOM 0 HB2 PHE A 24 9.893 5.400 1.301 1.00 0.52 H new ATOM 0 HB3 PHE A 24 10.467 3.846 1.874 1.00 0.52 H new ATOM 0 HD1 PHE A 24 11.891 6.488 -0.367 1.00 0.78 H new ATOM 0 HD2 PHE A 24 12.424 4.040 3.074 1.00 0.77 H new ATOM 0 HE1 PHE A 24 14.139 7.422 -0.054 1.00 0.88 H new ATOM 0 HE2 PHE A 24 14.671 4.977 3.394 1.00 0.87 H new ATOM 0 HZ PHE A 24 15.505 6.717 1.878 1.00 0.83 H new ATOM 338 N GLY A 25 12.402 3.320 -1.363 1.00 0.70 N ATOM 339 CA GLY A 25 13.490 2.450 -1.711 1.00 0.91 C ATOM 340 C GLY A 25 13.134 1.264 -2.589 1.00 0.92 C ATOM 341 O GLY A 25 13.894 0.923 -3.497 1.00 1.75 O ATOM 0 H GLY A 25 12.442 4.236 -1.810 1.00 0.70 H new ATOM 0 HA2 GLY A 25 14.252 3.039 -2.221 1.00 0.91 H new ATOM 0 HA3 GLY A 25 13.939 2.075 -0.791 1.00 0.91 H new ATOM 345 N PHE A 26 12.033 0.590 -2.297 1.00 0.60 N ATOM 346 CA PHE A 26 11.670 -0.608 -3.049 1.00 0.51 C ATOM 347 C PHE A 26 10.376 -1.246 -2.551 1.00 0.36 C ATOM 348 O PHE A 26 9.812 -2.121 -3.212 1.00 0.36 O ATOM 349 CB PHE A 26 12.813 -1.616 -2.915 1.00 0.52 C ATOM 350 CG PHE A 26 13.519 -1.543 -1.577 1.00 0.50 C ATOM 351 CD1 PHE A 26 12.888 -1.004 -0.469 1.00 0.43 C ATOM 352 CD2 PHE A 26 14.805 -2.048 -1.422 1.00 0.66 C ATOM 353 CE1 PHE A 26 13.522 -0.971 0.760 1.00 0.49 C ATOM 354 CE2 PHE A 26 15.442 -2.019 -0.206 1.00 0.70 C ATOM 355 CZ PHE A 26 14.834 -1.336 0.867 1.00 0.61 C ATOM 0 H PHE A 26 11.381 0.845 -1.555 1.00 0.60 H new ATOM 0 HA PHE A 26 11.505 -0.321 -4.088 1.00 0.51 H new ATOM 0 HB2 PHE A 26 12.420 -2.623 -3.056 1.00 0.52 H new ATOM 0 HB3 PHE A 26 13.537 -1.442 -3.711 1.00 0.52 H new ATOM 0 HD1 PHE A 26 11.889 -0.605 -0.565 1.00 0.43 H new ATOM 0 HD2 PHE A 26 15.313 -2.472 -2.275 1.00 0.66 H new ATOM 0 HE1 PHE A 26 12.978 -0.656 1.638 1.00 0.49 H new ATOM 0 HE2 PHE A 26 16.394 -2.512 -0.074 1.00 0.70 H new ATOM 0 HZ PHE A 26 15.397 -1.105 1.759 1.00 0.61 H new ATOM 365 N ARG A 27 9.915 -0.823 -1.387 1.00 0.30 N ATOM 366 CA ARG A 27 8.701 -1.377 -0.818 1.00 0.21 C ATOM 367 C ARG A 27 7.517 -1.040 -1.694 1.00 0.17 C ATOM 368 O ARG A 27 7.614 -0.184 -2.565 1.00 0.21 O ATOM 369 CB ARG A 27 8.488 -0.835 0.594 1.00 0.25 C ATOM 370 CG ARG A 27 9.351 -1.517 1.624 1.00 0.27 C ATOM 371 CD ARG A 27 9.365 -0.763 2.936 1.00 0.31 C ATOM 372 NE ARG A 27 10.119 0.480 2.825 1.00 0.37 N ATOM 373 CZ ARG A 27 10.277 1.349 3.819 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.673 1.151 4.982 1.00 0.64 N ATOM 375 NH2 ARG A 27 11.038 2.416 3.647 1.00 0.59 N ATOM 0 H ARG A 27 10.361 -0.101 -0.820 1.00 0.30 H new ATOM 0 HA ARG A 27 8.798 -2.461 -0.764 1.00 0.21 H new ATOM 0 HB2 ARG A 27 8.699 0.234 0.602 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.440 -0.955 0.869 1.00 0.25 H new ATOM 0 HG2 ARG A 27 8.985 -2.530 1.791 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.369 -1.604 1.244 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.342 -0.544 3.243 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.804 -1.389 3.713 1.00 0.31 H new ATOM 0 HE ARG A 27 10.553 0.697 1.928 1.00 0.37 H new ATOM 0 HH11 ARG A 27 9.084 0.329 5.117 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.797 1.820 5.742 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.503 2.572 2.753 1.00 0.59 H new ATOM 0 HH22 ARG A 27 11.160 3.083 4.409 1.00 0.59 H new ATOM 389 N SER A 28 6.409 -1.701 -1.459 1.00 0.12 N ATOM 390 CA SER A 28 5.207 -1.454 -2.217 1.00 0.10 C ATOM 391 C SER A 28 4.233 -0.676 -1.354 1.00 0.07 C ATOM 392 O SER A 28 4.133 -0.917 -0.150 1.00 0.08 O ATOM 393 CB SER A 28 4.611 -2.781 -2.688 1.00 0.11 C ATOM 394 OG SER A 28 5.441 -3.369 -3.676 1.00 0.68 O ATOM 0 H SER A 28 6.315 -2.420 -0.742 1.00 0.12 H new ATOM 0 HA SER A 28 5.431 -0.861 -3.104 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.504 -3.460 -1.842 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.613 -2.616 -3.093 1.00 0.11 H new ATOM 0 HG SER A 28 5.050 -4.219 -3.968 1.00 0.68 H new ATOM 400 N CYS A 29 3.532 0.265 -1.953 1.00 0.08 N ATOM 401 CA CYS A 29 2.585 1.069 -1.211 1.00 0.08 C ATOM 402 C CYS A 29 1.216 0.430 -1.267 1.00 0.08 C ATOM 403 O CYS A 29 0.698 0.121 -2.345 1.00 0.10 O ATOM 404 CB CYS A 29 2.546 2.496 -1.754 1.00 0.14 C ATOM 405 SG CYS A 29 3.493 3.675 -0.742 1.00 0.72 S ATOM 0 H CYS A 29 3.600 0.490 -2.945 1.00 0.08 H new ATOM 0 HA CYS A 29 2.903 1.120 -0.170 1.00 0.08 H new ATOM 0 HB2 CYS A 29 2.940 2.502 -2.770 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.509 2.828 -1.812 1.00 0.14 H new ATOM 410 N CYS A 30 0.649 0.204 -0.095 1.00 0.07 N ATOM 411 CA CYS A 30 -0.633 -0.432 0.016 1.00 0.10 C ATOM 412 C CYS A 30 -1.621 0.475 0.707 1.00 0.09 C ATOM 413 O CYS A 30 -1.308 1.154 1.685 1.00 0.14 O ATOM 414 CB CYS A 30 -0.466 -1.731 0.785 1.00 0.13 C ATOM 415 SG CYS A 30 1.033 -2.645 0.309 1.00 0.16 S ATOM 0 H CYS A 30 1.070 0.459 0.798 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.024 -0.644 -0.979 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.430 -1.514 1.853 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.339 -2.362 0.618 1.00 0.13 H new ATOM 420 N ALA A 31 -2.809 0.471 0.175 1.00 0.10 N ATOM 421 CA ALA A 31 -3.894 1.262 0.678 1.00 0.10 C ATOM 422 C ALA A 31 -5.123 0.387 0.693 1.00 0.09 C ATOM 423 O ALA A 31 -5.062 -0.748 0.251 1.00 0.08 O ATOM 424 CB ALA A 31 -4.087 2.501 -0.172 1.00 0.12 C ATOM 0 H ALA A 31 -3.055 -0.094 -0.638 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.686 1.614 1.689 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -4.915 3.089 0.225 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.176 3.099 -0.155 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.310 2.207 -1.198 1.00 0.12 H new ATOM 430 N TRP A 32 -6.206 0.868 1.235 1.00 0.09 N ATOM 431 CA TRP A 32 -7.406 0.077 1.315 1.00 0.09 C ATOM 432 C TRP A 32 -8.275 0.212 0.042 1.00 0.09 C ATOM 433 O TRP A 32 -8.338 1.264 -0.579 1.00 0.15 O ATOM 434 CB TRP A 32 -8.130 0.463 2.588 1.00 0.11 C ATOM 435 CG TRP A 32 -7.623 -0.271 3.781 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.639 0.108 4.648 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.063 -1.542 4.202 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.469 -0.864 5.609 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.338 -1.895 5.346 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.018 -2.403 3.707 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.547 -3.098 6.012 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.234 -3.603 4.355 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.501 -3.942 5.502 1.00 0.43 C ATOM 0 H TRP A 32 -6.285 1.805 1.629 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.161 -0.984 1.360 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -8.021 1.535 2.752 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.195 0.265 2.470 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.079 1.030 4.589 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -5.809 -0.825 6.386 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.588 -2.144 2.827 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -6.981 -3.357 6.895 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -9.976 -4.289 3.974 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.691 -4.885 5.993 1.00 0.43 H new ATOM 454 N PRO A 33 -8.890 -0.900 -0.390 1.00 0.13 N ATOM 455 CA PRO A 33 -9.714 -0.999 -1.624 1.00 0.15 C ATOM 456 C PRO A 33 -10.922 -0.055 -1.751 1.00 0.19 C ATOM 457 O PRO A 33 -11.414 0.138 -2.862 1.00 0.27 O ATOM 458 CB PRO A 33 -10.230 -2.442 -1.588 1.00 0.17 C ATOM 459 CG PRO A 33 -10.021 -2.890 -0.184 1.00 0.21 C ATOM 460 CD PRO A 33 -8.771 -2.208 0.257 1.00 0.25 C ATOM 0 HA PRO A 33 -9.090 -0.712 -2.471 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.283 -2.492 -1.866 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.685 -3.074 -2.289 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.865 -2.614 0.448 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.921 -3.974 -0.126 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.715 -2.122 1.342 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.879 -2.743 -0.067 1.00 0.25 H new ATOM 468 N TRP A 34 -11.436 0.481 -0.647 1.00 0.17 N ATOM 469 CA TRP A 34 -12.633 1.356 -0.685 1.00 0.21 C ATOM 470 C TRP A 34 -12.824 2.078 -2.022 1.00 0.25 C ATOM 471 O TRP A 34 -13.954 2.296 -2.457 1.00 0.32 O ATOM 472 CB TRP A 34 -12.600 2.402 0.434 1.00 0.21 C ATOM 473 CG TRP A 34 -11.249 2.588 1.024 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.890 2.307 2.301 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.070 3.074 0.368 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.573 2.577 2.479 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.039 3.032 1.310 1.00 0.14 C ATOM 478 CE3 TRP A 34 -9.779 3.526 -0.919 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.736 3.412 1.008 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.493 3.903 -1.224 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.483 3.837 -0.273 1.00 0.15 C ATOM 0 H TRP A 34 -11.054 0.333 0.287 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.476 0.680 -0.545 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -12.952 3.356 0.041 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.295 2.105 1.220 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.554 1.925 3.063 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.061 2.458 3.353 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.556 3.579 -1.668 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -6.954 3.374 1.752 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.264 4.256 -2.219 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.479 4.126 -0.546 1.00 0.15 H new ATOM 492 N ASN A 35 -11.729 2.470 -2.648 1.00 0.23 N ATOM 493 CA ASN A 35 -11.772 3.206 -3.908 1.00 0.28 C ATOM 494 C ASN A 35 -10.477 2.986 -4.664 1.00 0.31 C ATOM 495 O ASN A 35 -10.002 3.869 -5.380 1.00 0.61 O ATOM 496 CB ASN A 35 -11.904 4.713 -3.643 1.00 0.35 C ATOM 497 CG ASN A 35 -12.634 5.048 -2.358 1.00 0.80 C ATOM 498 OD1 ASN A 35 -13.851 4.892 -2.256 1.00 1.90 O ATOM 499 ND2 ASN A 35 -11.887 5.504 -1.359 1.00 0.41 N ATOM 0 H ASN A 35 -10.786 2.290 -2.303 1.00 0.23 H new ATOM 0 HA ASN A 35 -12.627 2.850 -4.483 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -10.908 5.155 -3.610 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -12.430 5.174 -4.479 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -12.319 5.740 -0.465 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -10.881 5.619 -1.485 1.00 0.41 H new ATOM 506 N ALA A 36 -9.896 1.818 -4.494 1.00 0.36 N ATOM 507 CA ALA A 36 -8.644 1.496 -5.146 1.00 0.38 C ATOM 508 C ALA A 36 -8.670 0.061 -5.649 1.00 0.56 C ATOM 509 O ALA A 36 -7.641 -0.418 -6.168 1.00 1.32 O ATOM 510 CB ALA A 36 -7.490 1.724 -4.181 1.00 0.34 C ATOM 511 OXT ALA A 36 -9.735 -0.581 -5.537 1.00 1.24 O ATOM 0 H ALA A 36 -10.272 1.073 -3.908 1.00 0.36 H new ATOM 0 HA ALA A 36 -8.503 2.149 -6.007 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.549 1.481 -4.675 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.477 2.769 -3.870 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.616 1.086 -3.306 1.00 0.34 H new TER 517 ALA A 36