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+ -106:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 28 SER OG : rot 160:sc= 1.02 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -137:sc= -2.07 (180deg=-4.89!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= -3.52! K(o=-3.5!,f=0.63) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0146 USER MOD Single : A 16 HIS : no HD1:sc= -0.27 X(o=-0.27,f=-0.36) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0402 USER MOD Single : A 35 ASN : amide:sc= -5.41! C(o=-5.4!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.926 2.438 6.831 1.00 0.86 N ATOM 2 CA LEU A 1 5.712 3.625 5.977 1.00 0.68 C ATOM 3 C LEU A 1 4.272 3.659 5.495 1.00 0.58 C ATOM 4 O LEU A 1 3.790 2.693 4.904 1.00 0.53 O ATOM 5 CB LEU A 1 6.669 3.537 4.783 1.00 0.68 C ATOM 6 CG LEU A 1 7.004 4.868 4.096 1.00 0.99 C ATOM 7 CD1 LEU A 1 5.766 5.479 3.462 1.00 1.61 C ATOM 8 CD2 LEU A 1 7.630 5.839 5.088 1.00 1.56 C ATOM 0 H1 LEU A 1 6.913 2.419 7.158 1.00 0.86 H new ATOM 0 H2 LEU A 1 5.290 2.482 7.652 1.00 0.86 H new ATOM 0 H3 LEU A 1 5.726 1.576 6.284 1.00 0.86 H new ATOM 0 HA LEU A 1 5.907 4.537 6.541 1.00 0.68 H new ATOM 0 HB2 LEU A 1 7.599 3.080 5.120 1.00 0.68 H new ATOM 0 HB3 LEU A 1 6.234 2.866 4.042 1.00 0.68 H new ATOM 0 HG LEU A 1 7.726 4.668 3.305 1.00 0.99 H new ATOM 0 HD11 LEU A 1 6.030 6.421 2.982 1.00 1.61 H new ATOM 0 HD12 LEU A 1 5.362 4.793 2.717 1.00 1.61 H new ATOM 0 HD13 LEU A 1 5.016 5.662 4.231 1.00 1.61 H new ATOM 0 HD21 LEU A 1 7.861 6.777 4.583 1.00 1.56 H new ATOM 0 HD22 LEU A 1 6.931 6.028 5.903 1.00 1.56 H new ATOM 0 HD23 LEU A 1 8.547 5.408 5.490 1.00 1.56 H new ATOM 22 N PHE A 2 3.580 4.757 5.747 1.00 0.56 N ATOM 23 CA PHE A 2 2.199 4.875 5.327 1.00 0.48 C ATOM 24 C PHE A 2 2.119 5.179 3.841 1.00 0.46 C ATOM 25 O PHE A 2 3.088 5.626 3.230 1.00 0.52 O ATOM 26 CB PHE A 2 1.451 5.956 6.108 1.00 0.47 C ATOM 27 CG PHE A 2 -0.045 5.810 6.015 1.00 0.42 C ATOM 28 CD1 PHE A 2 -0.740 6.382 4.961 1.00 0.38 C ATOM 29 CD2 PHE A 2 -0.757 5.111 6.979 1.00 0.49 C ATOM 30 CE1 PHE A 2 -2.115 6.257 4.870 1.00 0.40 C ATOM 31 CE2 PHE A 2 -2.130 4.985 6.895 1.00 0.51 C ATOM 32 CZ PHE A 2 -2.806 5.523 5.846 1.00 0.46 C ATOM 0 H PHE A 2 3.950 5.572 6.236 1.00 0.56 H new ATOM 0 HA PHE A 2 1.721 3.917 5.533 1.00 0.48 H new ATOM 0 HB2 PHE A 2 1.751 5.916 7.155 1.00 0.47 H new ATOM 0 HB3 PHE A 2 1.740 6.937 5.731 1.00 0.47 H new ATOM 0 HD1 PHE A 2 -0.202 6.931 4.202 1.00 0.38 H new ATOM 0 HD2 PHE A 2 -0.230 4.659 7.807 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -2.652 6.720 4.055 1.00 0.40 H new ATOM 0 HE2 PHE A 2 -2.669 4.456 7.667 1.00 0.51 H new ATOM 0 HZ PHE A 2 -3.874 5.386 5.764 1.00 0.46 H new ATOM 42 N CYS A 3 0.955 4.954 3.277 1.00 0.39 N ATOM 43 CA CYS A 3 0.712 5.208 1.872 1.00 0.40 C ATOM 44 C CYS A 3 -0.694 5.758 1.710 1.00 0.35 C ATOM 45 O CYS A 3 -1.606 5.320 2.398 1.00 0.32 O ATOM 46 CB CYS A 3 0.892 3.922 1.072 1.00 0.44 C ATOM 47 SG CYS A 3 2.541 3.168 1.266 1.00 0.99 S ATOM 0 H CYS A 3 0.146 4.589 3.779 1.00 0.39 H new ATOM 0 HA CYS A 3 1.426 5.940 1.494 1.00 0.40 H new ATOM 0 HB2 CYS A 3 0.134 3.202 1.381 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.720 4.133 0.017 1.00 0.44 H new ATOM 52 N LYS A 4 -0.850 6.733 0.829 1.00 0.39 N ATOM 53 CA LYS A 4 -2.140 7.376 0.596 1.00 0.39 C ATOM 54 C LYS A 4 -3.286 6.363 0.561 1.00 0.32 C ATOM 55 O LYS A 4 -3.735 5.952 -0.512 1.00 0.38 O ATOM 56 CB LYS A 4 -2.097 8.165 -0.715 1.00 0.50 C ATOM 57 CG LYS A 4 -1.028 9.247 -0.738 1.00 0.63 C ATOM 58 CD LYS A 4 -0.854 9.864 -2.121 1.00 0.77 C ATOM 59 CE LYS A 4 -2.110 10.577 -2.604 1.00 1.37 C ATOM 60 NZ LYS A 4 -3.190 9.629 -2.985 1.00 2.20 N ATOM 0 H LYS A 4 -0.091 7.102 0.256 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.328 8.055 1.428 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -1.921 7.474 -1.540 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.071 8.624 -0.886 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.291 10.029 -0.025 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.079 8.823 -0.410 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -0.025 10.571 -2.098 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -0.587 9.083 -2.833 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -2.473 11.240 -1.818 1.00 1.37 H new ATOM 0 HE3 LYS A 4 -1.862 11.204 -3.461 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -3.634 9.946 -3.871 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -2.787 8.680 -3.120 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -3.906 9.597 -2.231 1.00 2.20 H new ATOM 74 N GLY A 5 -3.753 5.963 1.739 1.00 0.25 N ATOM 75 CA GLY A 5 -4.840 5.009 1.826 1.00 0.24 C ATOM 76 C GLY A 5 -4.583 3.903 2.829 1.00 0.23 C ATOM 77 O GLY A 5 -5.512 3.424 3.484 1.00 0.33 O ATOM 0 H GLY A 5 -3.395 6.285 2.638 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.755 5.534 2.100 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.008 4.568 0.843 1.00 0.24 H new ATOM 81 N GLY A 6 -3.332 3.485 2.946 1.00 0.18 N ATOM 82 CA GLY A 6 -2.986 2.426 3.874 1.00 0.21 C ATOM 83 C GLY A 6 -1.518 2.441 4.246 1.00 0.22 C ATOM 84 O GLY A 6 -0.959 3.497 4.533 1.00 0.40 O ATOM 0 H GLY A 6 -2.547 3.861 2.414 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.588 2.527 4.777 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -3.236 1.462 3.431 1.00 0.21 H new ATOM 88 N SER A 7 -0.889 1.274 4.252 1.00 0.25 N ATOM 89 CA SER A 7 0.517 1.170 4.606 1.00 0.28 C ATOM 90 C SER A 7 1.323 0.478 3.509 1.00 0.22 C ATOM 91 O SER A 7 0.772 -0.235 2.672 1.00 0.24 O ATOM 92 CB SER A 7 0.666 0.416 5.928 1.00 0.40 C ATOM 93 OG SER A 7 -0.117 1.017 6.950 1.00 0.74 O ATOM 0 H SER A 7 -1.332 0.386 4.015 1.00 0.25 H new ATOM 0 HA SER A 7 0.912 2.180 4.718 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.361 -0.622 5.795 1.00 0.40 H new ATOM 0 HB3 SER A 7 1.714 0.404 6.228 1.00 0.40 H new ATOM 0 HG SER A 7 -0.006 0.516 7.785 1.00 0.74 H new ATOM 99 N CYS A 8 2.628 0.699 3.526 1.00 0.23 N ATOM 100 CA CYS A 8 3.534 0.117 2.549 1.00 0.24 C ATOM 101 C CYS A 8 4.157 -1.152 3.105 1.00 0.18 C ATOM 102 O CYS A 8 4.511 -1.221 4.284 1.00 0.27 O ATOM 103 CB CYS A 8 4.599 1.151 2.154 1.00 0.40 C ATOM 104 SG CYS A 8 6.321 0.713 2.551 1.00 1.04 S ATOM 0 H CYS A 8 3.089 1.288 4.219 1.00 0.23 H new ATOM 0 HA CYS A 8 2.981 -0.157 1.650 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.527 1.325 1.080 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.362 2.094 2.646 1.00 0.40 H new ATOM 109 N HIS A 9 4.255 -2.162 2.259 1.00 0.14 N ATOM 110 CA HIS A 9 4.801 -3.447 2.645 1.00 0.11 C ATOM 111 C HIS A 9 5.744 -3.937 1.570 1.00 0.11 C ATOM 112 O HIS A 9 5.473 -3.790 0.379 1.00 0.15 O ATOM 113 CB HIS A 9 3.678 -4.465 2.820 1.00 0.15 C ATOM 114 CG HIS A 9 2.543 -3.974 3.659 1.00 0.13 C ATOM 115 ND1 HIS A 9 2.438 -4.194 5.015 1.00 0.17 N ATOM 116 CD2 HIS A 9 1.454 -3.259 3.313 1.00 0.17 C ATOM 117 CE1 HIS A 9 1.326 -3.640 5.462 1.00 0.15 C ATOM 118 NE2 HIS A 9 0.714 -3.065 4.449 1.00 0.15 N ATOM 0 H HIS A 9 3.957 -2.112 1.285 1.00 0.14 H new ATOM 0 HA HIS A 9 5.336 -3.333 3.588 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.297 -4.744 1.838 1.00 0.15 H new ATOM 0 HB3 HIS A 9 4.087 -5.369 3.272 1.00 0.15 H new ATOM 0 HD1 HIS A 9 3.113 -4.705 5.584 1.00 0.17 H new ATOM 0 HD2 HIS A 9 1.210 -2.904 2.322 1.00 0.17 H new ATOM 0 HE1 HIS A 9 0.978 -3.656 6.484 1.00 0.15 H new ATOM 127 N PHE A 10 6.855 -4.500 1.982 1.00 0.12 N ATOM 128 CA PHE A 10 7.824 -4.994 1.034 1.00 0.13 C ATOM 129 C PHE A 10 7.329 -6.262 0.344 1.00 0.15 C ATOM 130 O PHE A 10 6.856 -7.191 0.998 1.00 0.23 O ATOM 131 CB PHE A 10 9.170 -5.280 1.704 1.00 0.16 C ATOM 132 CG PHE A 10 10.297 -5.385 0.713 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.175 -4.882 -0.568 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.490 -5.992 1.075 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.218 -4.991 -1.467 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.527 -6.100 0.192 1.00 0.47 C ATOM 137 CZ PHE A 10 12.352 -5.554 -1.142 1.00 0.49 C ATOM 0 H PHE A 10 7.109 -4.627 2.962 1.00 0.12 H new ATOM 0 HA PHE A 10 7.959 -4.210 0.288 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.392 -4.488 2.419 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.100 -6.209 2.270 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.257 -4.400 -0.869 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.602 -6.387 2.074 1.00 0.36 H new ATOM 0 HE1 PHE A 10 11.093 -4.600 -2.466 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.452 -6.579 0.478 1.00 0.47 H new ATOM 0 HZ PHE A 10 13.155 -5.613 -1.862 1.00 0.49 H new ATOM 147 N GLY A 11 7.466 -6.303 -0.973 1.00 0.16 N ATOM 148 CA GLY A 11 7.063 -7.470 -1.732 1.00 0.20 C ATOM 149 C GLY A 11 5.732 -7.311 -2.428 1.00 0.18 C ATOM 150 O GLY A 11 5.593 -7.665 -3.602 1.00 0.28 O ATOM 0 H GLY A 11 7.852 -5.543 -1.533 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.828 -7.691 -2.476 1.00 0.20 H new ATOM 0 HA3 GLY A 11 7.013 -8.329 -1.062 1.00 0.20 H new ATOM 154 N GLY A 12 4.751 -6.787 -1.717 1.00 0.13 N ATOM 155 CA GLY A 12 3.443 -6.604 -2.295 1.00 0.14 C ATOM 156 C GLY A 12 2.500 -5.897 -1.353 1.00 0.13 C ATOM 157 O GLY A 12 2.865 -4.898 -0.737 1.00 0.17 O ATOM 0 H GLY A 12 4.838 -6.484 -0.747 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.532 -6.030 -3.217 1.00 0.14 H new ATOM 0 HA3 GLY A 12 3.027 -7.575 -2.563 1.00 0.14 H new ATOM 161 N CYS A 13 1.285 -6.407 -1.248 1.00 0.11 N ATOM 162 CA CYS A 13 0.284 -5.804 -0.392 1.00 0.12 C ATOM 163 C CYS A 13 -0.682 -6.833 0.152 1.00 0.10 C ATOM 164 O CYS A 13 -1.121 -7.731 -0.572 1.00 0.12 O ATOM 165 CB CYS A 13 -0.500 -4.766 -1.180 1.00 0.15 C ATOM 166 SG CYS A 13 0.489 -3.321 -1.650 1.00 0.19 S ATOM 0 H CYS A 13 0.970 -7.239 -1.747 1.00 0.11 H new ATOM 0 HA CYS A 13 0.803 -5.340 0.447 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.901 -5.231 -2.081 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.352 -4.436 -0.585 1.00 0.15 H new ATOM 171 N PRO A 14 -1.058 -6.703 1.431 1.00 0.12 N ATOM 172 CA PRO A 14 -2.009 -7.612 2.041 1.00 0.14 C ATOM 173 C PRO A 14 -3.210 -7.778 1.129 1.00 0.11 C ATOM 174 O PRO A 14 -3.752 -6.790 0.636 1.00 0.10 O ATOM 175 CB PRO A 14 -2.408 -6.904 3.335 1.00 0.19 C ATOM 176 CG PRO A 14 -1.260 -6.016 3.664 1.00 0.22 C ATOM 177 CD PRO A 14 -0.615 -5.646 2.355 1.00 0.18 C ATOM 0 HA PRO A 14 -1.606 -8.609 2.219 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.325 -6.330 3.203 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.593 -7.621 4.135 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.598 -5.126 4.195 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.550 -6.525 4.316 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -0.934 -4.660 2.017 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.471 -5.618 2.439 1.00 0.18 H new ATOM 185 N SER A 15 -3.602 -9.014 0.893 1.00 0.15 N ATOM 186 CA SER A 15 -4.726 -9.326 0.026 1.00 0.18 C ATOM 187 C SER A 15 -5.847 -8.301 0.170 1.00 0.17 C ATOM 188 O SER A 15 -6.627 -8.088 -0.756 1.00 0.23 O ATOM 189 CB SER A 15 -5.240 -10.729 0.340 1.00 0.24 C ATOM 190 OG SER A 15 -4.175 -11.666 0.325 1.00 1.40 O ATOM 0 H SER A 15 -3.150 -9.834 1.297 1.00 0.15 H new ATOM 0 HA SER A 15 -4.382 -9.289 -1.008 1.00 0.18 H new ATOM 0 HB2 SER A 15 -5.723 -10.735 1.317 1.00 0.24 H new ATOM 0 HB3 SER A 15 -5.996 -11.017 -0.391 1.00 0.24 H new ATOM 0 HG SER A 15 -4.522 -12.559 0.530 1.00 1.40 H new ATOM 196 N HIS A 16 -5.924 -7.672 1.335 1.00 0.16 N ATOM 197 CA HIS A 16 -6.954 -6.673 1.587 1.00 0.19 C ATOM 198 C HIS A 16 -6.612 -5.352 0.920 1.00 0.16 C ATOM 199 O HIS A 16 -7.448 -4.741 0.258 1.00 0.21 O ATOM 200 CB HIS A 16 -7.125 -6.419 3.083 1.00 0.24 C ATOM 201 CG HIS A 16 -6.578 -7.502 3.940 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.446 -7.348 4.699 1.00 0.31 N ATOM 203 CD2 HIS A 16 -6.989 -8.771 4.130 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.181 -8.475 5.317 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.102 -9.361 4.993 1.00 0.41 N ATOM 0 H HIS A 16 -5.289 -7.834 2.117 1.00 0.16 H new ATOM 0 HA HIS A 16 -7.881 -7.069 1.172 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.634 -5.481 3.341 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.185 -6.295 3.302 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -7.856 -9.237 3.685 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.347 -8.648 5.981 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.147 -10.323 5.328 1.00 0.41 H new ATOM 214 N LEU A 17 -5.385 -4.906 1.131 1.00 0.11 N ATOM 215 CA LEU A 17 -4.923 -3.635 0.600 1.00 0.12 C ATOM 216 C LEU A 17 -4.662 -3.661 -0.895 1.00 0.20 C ATOM 217 O LEU A 17 -4.182 -4.647 -1.457 1.00 0.56 O ATOM 218 CB LEU A 17 -3.668 -3.171 1.331 1.00 0.12 C ATOM 219 CG LEU A 17 -3.836 -2.961 2.835 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.661 -2.188 3.396 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.135 -2.236 3.141 1.00 0.10 C ATOM 0 H LEU A 17 -4.684 -5.412 1.673 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.736 -2.929 0.768 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.879 -3.905 1.168 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.331 -2.236 0.884 1.00 0.12 H new ATOM 0 HG LEU A 17 -3.871 -3.941 3.310 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.797 -2.047 4.468 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.741 -2.744 3.217 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.599 -1.216 2.907 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.230 -2.099 4.218 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.133 -1.263 2.650 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -5.976 -2.825 2.774 1.00 0.10 H new ATOM 233 N ILE A 18 -4.969 -2.532 -1.499 1.00 0.13 N ATOM 234 CA ILE A 18 -4.790 -2.289 -2.912 1.00 0.11 C ATOM 235 C ILE A 18 -3.463 -1.573 -3.159 1.00 0.10 C ATOM 236 O ILE A 18 -3.098 -0.649 -2.429 1.00 0.10 O ATOM 237 CB ILE A 18 -5.973 -1.453 -3.474 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.463 -0.408 -2.458 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.114 -2.364 -3.865 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.592 0.822 -2.383 1.00 0.10 C ATOM 0 H ILE A 18 -5.363 -1.733 -1.002 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.771 -3.247 -3.431 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.613 -0.921 -4.355 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.478 -0.108 -2.720 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.511 -0.869 -1.471 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.938 -1.768 -4.258 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.776 -3.063 -4.630 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.453 -2.919 -2.990 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -6.001 1.513 -1.646 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.582 0.535 -2.091 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.563 1.308 -3.358 1.00 0.10 H new ATOM 252 N LYS A 19 -2.738 -2.013 -4.172 1.00 0.11 N ATOM 253 CA LYS A 19 -1.452 -1.421 -4.503 1.00 0.11 C ATOM 254 C LYS A 19 -1.649 -0.001 -5.032 1.00 0.10 C ATOM 255 O LYS A 19 -2.048 0.194 -6.181 1.00 0.14 O ATOM 256 CB LYS A 19 -0.733 -2.294 -5.541 1.00 0.14 C ATOM 257 CG LYS A 19 0.654 -1.805 -5.935 1.00 0.16 C ATOM 258 CD LYS A 19 1.644 -1.892 -4.781 1.00 0.21 C ATOM 259 CE LYS A 19 3.076 -1.690 -5.258 1.00 0.28 C ATOM 260 NZ LYS A 19 3.641 -2.917 -5.888 1.00 0.77 N ATOM 0 H LYS A 19 -3.018 -2.781 -4.782 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.836 -1.368 -3.605 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.648 -3.307 -5.147 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.351 -2.352 -6.437 1.00 0.14 H new ATOM 0 HG2 LYS A 19 1.022 -2.398 -6.773 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.589 -0.773 -6.279 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.399 -1.139 -4.032 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.555 -2.864 -4.296 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.105 -0.870 -5.975 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.700 -1.398 -4.413 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.325 -3.357 -5.240 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 2.873 -3.589 -6.089 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 4.120 -2.663 -6.776 1.00 0.77 H new ATOM 274 N VAL A 20 -1.373 0.987 -4.191 1.00 0.12 N ATOM 275 CA VAL A 20 -1.517 2.390 -4.581 1.00 0.13 C ATOM 276 C VAL A 20 -0.310 2.840 -5.391 1.00 0.13 C ATOM 277 O VAL A 20 -0.428 3.661 -6.303 1.00 0.15 O ATOM 278 CB VAL A 20 -1.699 3.334 -3.366 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.168 3.682 -3.159 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.120 2.718 -2.101 1.00 0.21 C ATOM 0 H VAL A 20 -1.048 0.847 -3.234 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.421 2.453 -5.186 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.154 4.253 -3.580 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.267 4.346 -2.300 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.553 4.180 -4.049 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.736 2.769 -2.980 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.262 3.403 -1.265 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.627 1.777 -1.889 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.055 2.533 -2.241 1.00 0.21 H new ATOM 290 N GLY A 21 0.848 2.290 -5.048 1.00 0.14 N ATOM 291 CA GLY A 21 2.075 2.627 -5.739 1.00 0.17 C ATOM 292 C GLY A 21 3.274 1.968 -5.094 1.00 0.16 C ATOM 293 O GLY A 21 3.127 0.954 -4.412 1.00 0.20 O ATOM 0 H GLY A 21 0.958 1.610 -4.296 1.00 0.14 H new ATOM 0 HA2 GLY A 21 2.004 2.315 -6.781 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.209 3.709 -5.738 1.00 0.17 H new ATOM 297 N SER A 22 4.450 2.543 -5.287 1.00 0.21 N ATOM 298 CA SER A 22 5.669 2.008 -4.701 1.00 0.23 C ATOM 299 C SER A 22 5.953 2.668 -3.354 1.00 0.29 C ATOM 300 O SER A 22 5.295 3.643 -2.978 1.00 0.57 O ATOM 301 CB SER A 22 6.843 2.198 -5.661 1.00 0.31 C ATOM 302 OG SER A 22 6.785 3.466 -6.292 1.00 1.01 O ATOM 0 H SER A 22 4.587 3.384 -5.848 1.00 0.21 H new ATOM 0 HA SER A 22 5.535 0.940 -4.529 1.00 0.23 H new ATOM 0 HB2 SER A 22 7.782 2.102 -5.116 1.00 0.31 H new ATOM 0 HB3 SER A 22 6.831 1.412 -6.416 1.00 0.31 H new ATOM 0 HG SER A 22 7.548 3.564 -6.900 1.00 1.01 H new ATOM 308 N CYS A 23 6.921 2.126 -2.632 1.00 0.27 N ATOM 309 CA CYS A 23 7.299 2.639 -1.323 1.00 0.30 C ATOM 310 C CYS A 23 8.771 3.037 -1.327 1.00 0.32 C ATOM 311 O CYS A 23 9.378 3.183 -2.388 1.00 0.34 O ATOM 312 CB CYS A 23 7.024 1.572 -0.264 1.00 0.33 C ATOM 313 SG CYS A 23 7.374 2.064 1.459 1.00 1.16 S ATOM 0 H CYS A 23 7.467 1.319 -2.936 1.00 0.27 H new ATOM 0 HA CYS A 23 6.709 3.525 -1.089 1.00 0.30 H new ATOM 0 HB2 CYS A 23 5.977 1.278 -0.334 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.619 0.690 -0.499 1.00 0.33 H new ATOM 318 N PHE A 24 9.339 3.219 -0.146 1.00 0.35 N ATOM 319 CA PHE A 24 10.718 3.610 -0.012 1.00 0.40 C ATOM 320 C PHE A 24 11.662 2.448 -0.236 1.00 0.45 C ATOM 321 O PHE A 24 11.464 1.342 0.283 1.00 0.38 O ATOM 322 CB PHE A 24 10.964 4.214 1.370 1.00 0.52 C ATOM 323 CG PHE A 24 12.397 4.601 1.604 1.00 0.61 C ATOM 324 CD1 PHE A 24 13.026 5.511 0.771 1.00 0.78 C ATOM 325 CD2 PHE A 24 13.116 4.047 2.650 1.00 0.77 C ATOM 326 CE1 PHE A 24 14.346 5.863 0.977 1.00 0.88 C ATOM 327 CE2 PHE A 24 14.435 4.395 2.863 1.00 0.87 C ATOM 328 CZ PHE A 24 15.051 5.305 2.026 1.00 0.83 C ATOM 0 H PHE A 24 8.851 3.098 0.741 1.00 0.35 H new ATOM 0 HA PHE A 24 10.919 4.356 -0.781 1.00 0.40 H new ATOM 0 HB2 PHE A 24 10.333 5.094 1.491 1.00 0.52 H new ATOM 0 HB3 PHE A 24 10.660 3.496 2.132 1.00 0.52 H new ATOM 0 HD1 PHE A 24 12.478 5.951 -0.049 1.00 0.78 H new ATOM 0 HD2 PHE A 24 12.639 3.334 3.307 1.00 0.77 H new ATOM 0 HE1 PHE A 24 14.826 6.573 0.319 1.00 0.88 H new ATOM 0 HE2 PHE A 24 14.984 3.956 3.683 1.00 0.87 H new ATOM 0 HZ PHE A 24 16.082 5.580 2.191 1.00 0.83 H new ATOM 338 N GLY A 25 12.704 2.741 -0.980 1.00 0.70 N ATOM 339 CA GLY A 25 13.739 1.789 -1.261 1.00 0.91 C ATOM 340 C GLY A 25 13.366 0.667 -2.209 1.00 0.92 C ATOM 341 O GLY A 25 14.160 0.303 -3.078 1.00 1.75 O ATOM 0 H GLY A 25 12.853 3.655 -1.408 1.00 0.70 H new ATOM 0 HA2 GLY A 25 14.593 2.322 -1.678 1.00 0.91 H new ATOM 0 HA3 GLY A 25 14.067 1.349 -0.319 1.00 0.91 H new ATOM 345 N PHE A 26 12.207 0.064 -2.008 1.00 0.60 N ATOM 346 CA PHE A 26 11.807 -1.084 -2.813 1.00 0.51 C ATOM 347 C PHE A 26 10.444 -1.623 -2.401 1.00 0.36 C ATOM 348 O PHE A 26 9.858 -2.457 -3.093 1.00 0.36 O ATOM 349 CB PHE A 26 12.866 -2.171 -2.625 1.00 0.52 C ATOM 350 CG PHE A 26 13.609 -2.044 -1.316 1.00 0.50 C ATOM 351 CD1 PHE A 26 12.987 -1.510 -0.195 1.00 0.43 C ATOM 352 CD2 PHE A 26 14.940 -2.412 -1.220 1.00 0.66 C ATOM 353 CE1 PHE A 26 13.671 -1.346 0.988 1.00 0.49 C ATOM 354 CE2 PHE A 26 15.630 -2.259 -0.033 1.00 0.70 C ATOM 355 CZ PHE A 26 14.996 -1.724 1.073 1.00 0.61 C ATOM 0 H PHE A 26 11.529 0.345 -1.300 1.00 0.60 H new ATOM 0 HA PHE A 26 11.728 -0.778 -3.856 1.00 0.51 H new ATOM 0 HB2 PHE A 26 12.388 -3.150 -2.673 1.00 0.52 H new ATOM 0 HB3 PHE A 26 13.579 -2.124 -3.448 1.00 0.52 H new ATOM 0 HD1 PHE A 26 11.949 -1.218 -0.253 1.00 0.43 H new ATOM 0 HD2 PHE A 26 15.444 -2.823 -2.082 1.00 0.66 H new ATOM 0 HE1 PHE A 26 13.172 -0.923 1.847 1.00 0.49 H new ATOM 0 HE2 PHE A 26 16.666 -2.558 0.031 1.00 0.70 H new ATOM 0 HZ PHE A 26 15.536 -1.602 2.001 1.00 0.61 H new ATOM 365 N ARG A 27 9.958 -1.167 -1.261 1.00 0.30 N ATOM 366 CA ARG A 27 8.683 -1.623 -0.740 1.00 0.21 C ATOM 367 C ARG A 27 7.527 -1.188 -1.615 1.00 0.17 C ATOM 368 O ARG A 27 7.655 -0.269 -2.420 1.00 0.21 O ATOM 369 CB ARG A 27 8.498 -1.123 0.690 1.00 0.25 C ATOM 370 CG ARG A 27 9.405 -1.826 1.667 1.00 0.27 C ATOM 371 CD ARG A 27 9.307 -1.236 3.061 1.00 0.31 C ATOM 372 NE ARG A 27 9.920 0.090 3.148 1.00 0.37 N ATOM 373 CZ ARG A 27 9.903 0.831 4.256 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.266 0.392 5.333 1.00 0.64 N ATOM 375 NH2 ARG A 27 10.515 2.009 4.287 1.00 0.59 N ATOM 0 H ARG A 27 10.430 -0.478 -0.676 1.00 0.30 H new ATOM 0 HA ARG A 27 8.690 -2.713 -0.740 1.00 0.21 H new ATOM 0 HB2 ARG A 27 8.692 -0.051 0.725 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.461 -1.269 0.992 1.00 0.25 H new ATOM 0 HG2 ARG A 27 9.148 -2.885 1.703 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.435 -1.760 1.317 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.259 -1.169 3.352 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.792 -1.905 3.771 1.00 0.31 H new ATOM 0 HE ARG A 27 10.383 0.466 2.320 1.00 0.37 H new ATOM 0 HH11 ARG A 27 8.791 -0.510 5.312 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.251 0.957 6.182 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.002 2.352 3.459 1.00 0.59 H new ATOM 0 HH22 ARG A 27 10.498 2.570 5.138 1.00 0.59 H new ATOM 389 N SER A 28 6.405 -1.856 -1.441 1.00 0.12 N ATOM 390 CA SER A 28 5.204 -1.558 -2.186 1.00 0.10 C ATOM 391 C SER A 28 4.257 -0.739 -1.319 1.00 0.07 C ATOM 392 O SER A 28 4.112 -1.008 -0.126 1.00 0.08 O ATOM 393 CB SER A 28 4.544 -2.865 -2.636 1.00 0.11 C ATOM 394 OG SER A 28 5.233 -3.427 -3.742 1.00 0.68 O ATOM 0 H SER A 28 6.302 -2.623 -0.776 1.00 0.12 H new ATOM 0 HA SER A 28 5.452 -0.974 -3.072 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.535 -3.575 -1.809 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.505 -2.678 -2.907 1.00 0.11 H new ATOM 0 HG SER A 28 5.017 -4.380 -3.812 1.00 0.68 H new ATOM 400 N CYS A 29 3.622 0.257 -1.910 1.00 0.08 N ATOM 401 CA CYS A 29 2.695 1.096 -1.175 1.00 0.08 C ATOM 402 C CYS A 29 1.291 0.544 -1.317 1.00 0.08 C ATOM 403 O CYS A 29 0.814 0.301 -2.428 1.00 0.10 O ATOM 404 CB CYS A 29 2.766 2.541 -1.663 1.00 0.14 C ATOM 405 SG CYS A 29 3.505 3.671 -0.447 1.00 0.72 S ATOM 0 H CYS A 29 3.731 0.504 -2.894 1.00 0.08 H new ATOM 0 HA CYS A 29 2.971 1.092 -0.121 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.347 2.578 -2.584 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.761 2.886 -1.906 1.00 0.14 H new ATOM 410 N CYS A 30 0.648 0.314 -0.186 1.00 0.07 N ATOM 411 CA CYS A 30 -0.675 -0.254 -0.169 1.00 0.10 C ATOM 412 C CYS A 30 -1.661 0.668 0.508 1.00 0.09 C ATOM 413 O CYS A 30 -1.334 1.386 1.453 1.00 0.14 O ATOM 414 CB CYS A 30 -0.617 -1.593 0.542 1.00 0.13 C ATOM 415 SG CYS A 30 0.903 -2.512 0.156 1.00 0.16 S ATOM 0 H CYS A 30 1.031 0.516 0.737 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.019 -0.393 -1.194 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.679 -1.434 1.618 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.483 -2.191 0.258 1.00 0.13 H new ATOM 420 N ALA A 31 -2.864 0.626 0.006 1.00 0.10 N ATOM 421 CA ALA A 31 -3.956 1.419 0.501 1.00 0.10 C ATOM 422 C ALA A 31 -5.167 0.523 0.596 1.00 0.09 C ATOM 423 O ALA A 31 -5.096 -0.635 0.205 1.00 0.08 O ATOM 424 CB ALA A 31 -4.196 2.613 -0.395 1.00 0.12 C ATOM 0 H ALA A 31 -3.119 0.025 -0.778 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.729 1.821 1.488 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -5.026 3.201 -0.003 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.298 3.230 -0.427 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.437 2.270 -1.401 1.00 0.12 H new ATOM 430 N TRP A 32 -6.246 1.010 1.149 1.00 0.09 N ATOM 431 CA TRP A 32 -7.422 0.197 1.307 1.00 0.09 C ATOM 432 C TRP A 32 -8.344 0.255 0.077 1.00 0.09 C ATOM 433 O TRP A 32 -8.524 1.289 -0.539 1.00 0.15 O ATOM 434 CB TRP A 32 -8.127 0.611 2.586 1.00 0.11 C ATOM 435 CG TRP A 32 -7.657 -0.149 3.776 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.702 0.208 4.680 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.117 -1.429 4.155 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.564 -0.786 5.624 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.424 -1.809 5.313 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.060 -2.278 3.613 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.655 -3.029 5.943 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.297 -3.491 4.230 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.595 -3.859 5.388 1.00 0.43 C ATOM 0 H TRP A 32 -6.335 1.965 1.497 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.128 -0.849 1.387 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -7.968 1.676 2.755 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.201 0.464 2.468 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.139 1.130 4.660 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -5.928 -0.765 6.421 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.603 -1.999 2.722 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.115 -3.311 6.835 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -10.032 -4.165 3.816 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.799 -4.813 5.851 1.00 0.43 H new ATOM 454 N PRO A 33 -8.883 -0.899 -0.320 1.00 0.13 N ATOM 455 CA PRO A 33 -9.757 -1.069 -1.508 1.00 0.15 C ATOM 456 C PRO A 33 -11.068 -0.261 -1.531 1.00 0.19 C ATOM 457 O PRO A 33 -11.721 -0.223 -2.571 1.00 0.27 O ATOM 458 CB PRO A 33 -10.114 -2.559 -1.454 1.00 0.17 C ATOM 459 CG PRO A 33 -9.863 -2.936 -0.038 1.00 0.21 C ATOM 460 CD PRO A 33 -8.626 -2.194 0.314 1.00 0.25 C ATOM 0 HA PRO A 33 -9.225 -0.712 -2.390 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.153 -2.731 -1.735 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.498 -3.142 -2.138 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.696 -2.652 0.605 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.728 -4.012 0.071 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.492 -2.105 1.392 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.731 -2.675 -0.080 1.00 0.25 H new ATOM 468 N TRP A 34 -11.483 0.334 -0.411 1.00 0.17 N ATOM 469 CA TRP A 34 -12.761 1.085 -0.358 1.00 0.21 C ATOM 470 C TRP A 34 -13.158 1.670 -1.707 1.00 0.25 C ATOM 471 O TRP A 34 -14.339 1.743 -2.044 1.00 0.32 O ATOM 472 CB TRP A 34 -12.711 2.228 0.665 1.00 0.21 C ATOM 473 CG TRP A 34 -11.340 2.521 1.157 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.906 2.365 2.429 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.218 3.007 0.402 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.595 2.698 2.515 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.141 3.086 1.289 1.00 0.14 C ATOM 478 CE3 TRP A 34 -10.009 3.368 -0.932 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.873 3.498 0.896 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.753 3.779 -1.328 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.696 3.834 -0.422 1.00 0.15 C ATOM 0 H TRP A 34 -10.967 0.317 0.468 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.508 0.351 -0.057 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.127 3.128 0.213 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.347 1.974 1.513 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.514 2.025 3.254 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.034 2.664 3.366 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.820 3.326 -1.644 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -7.058 3.552 1.602 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.586 4.063 -2.357 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.720 4.147 -0.763 1.00 0.15 H new ATOM 492 N ASN A 35 -12.171 2.113 -2.454 1.00 0.23 N ATOM 493 CA ASN A 35 -12.399 2.732 -3.747 1.00 0.28 C ATOM 494 C ASN A 35 -11.133 2.667 -4.573 1.00 0.31 C ATOM 495 O ASN A 35 -10.872 3.517 -5.424 1.00 0.61 O ATOM 496 CB ASN A 35 -12.817 4.180 -3.525 1.00 0.35 C ATOM 497 CG ASN A 35 -11.671 5.061 -3.046 1.00 0.80 C ATOM 498 OD1 ASN A 35 -10.791 5.438 -3.820 1.00 1.90 O ATOM 499 ND2 ASN A 35 -11.660 5.372 -1.755 1.00 0.41 N ATOM 0 H ASN A 35 -11.189 2.056 -2.186 1.00 0.23 H new ATOM 0 HA ASN A 35 -13.187 2.205 -4.285 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -13.215 4.585 -4.456 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -13.624 4.212 -2.793 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -10.905 5.942 -1.374 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -12.407 5.041 -1.144 1.00 0.41 H new ATOM 506 N ALA A 36 -10.357 1.641 -4.311 1.00 0.36 N ATOM 507 CA ALA A 36 -9.105 1.427 -5.006 1.00 0.38 C ATOM 508 C ALA A 36 -8.933 -0.048 -5.328 1.00 0.56 C ATOM 509 O ALA A 36 -9.793 -0.850 -4.903 1.00 1.32 O ATOM 510 CB ALA A 36 -7.945 1.940 -4.165 1.00 0.34 C ATOM 511 OXT ALA A 36 -7.956 -0.398 -6.019 1.00 1.24 O ATOM 0 H ALA A 36 -10.574 0.931 -3.611 1.00 0.36 H new ATOM 0 HA ALA A 36 -9.117 1.982 -5.944 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -7.008 1.774 -4.697 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -8.073 3.007 -3.980 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.921 1.407 -3.214 1.00 0.34 H new TER 517 ALA A 36