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+ -110:sc= 1.23 (180deg=-0.176) USER MOD Set 1.2: A 28 SER OG : rot 170:sc= 1.01 USER MOD Single : A 1 LEU N :NH3+ -110:sc= 0.0231 (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= -0.205 USER MOD Single : A 9 HIS :FLIP no HE2:sc= 0.952 F(o=-5.1!,f=0.95) USER MOD Single : A 15 SER OG : rot 180:sc=0.000182 USER MOD Single : A 16 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.28) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0489 USER MOD Single : A 35 ASN : amide:sc= -2.93! C(o=-2.9!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 6.008 2.760 6.889 1.00 0.86 N ATOM 2 CA LEU A 1 5.631 3.974 6.132 1.00 0.68 C ATOM 3 C LEU A 1 4.161 3.914 5.747 1.00 0.58 C ATOM 4 O LEU A 1 3.646 2.843 5.421 1.00 0.53 O ATOM 5 CB LEU A 1 6.496 4.064 4.874 1.00 0.68 C ATOM 6 CG LEU A 1 6.362 5.370 4.087 1.00 0.99 C ATOM 7 CD1 LEU A 1 7.082 6.504 4.800 1.00 1.61 C ATOM 8 CD2 LEU A 1 6.895 5.199 2.673 1.00 1.56 C ATOM 0 H1 LEU A 1 6.187 3.012 7.882 1.00 0.86 H new ATOM 0 H2 LEU A 1 5.234 2.067 6.841 1.00 0.86 H new ATOM 0 H3 LEU A 1 6.869 2.347 6.476 1.00 0.86 H new ATOM 0 HA LEU A 1 5.792 4.855 6.753 1.00 0.68 H new ATOM 0 HB2 LEU A 1 7.540 3.935 5.160 1.00 0.68 H new ATOM 0 HB3 LEU A 1 6.241 3.233 4.216 1.00 0.68 H new ATOM 0 HG LEU A 1 5.304 5.625 4.025 1.00 0.99 H new ATOM 0 HD11 LEU A 1 6.974 7.423 4.224 1.00 1.61 H new ATOM 0 HD12 LEU A 1 6.649 6.644 5.790 1.00 1.61 H new ATOM 0 HD13 LEU A 1 8.140 6.259 4.898 1.00 1.61 H new ATOM 0 HD21 LEU A 1 6.791 6.138 2.129 1.00 1.56 H new ATOM 0 HD22 LEU A 1 7.947 4.917 2.712 1.00 1.56 H new ATOM 0 HD23 LEU A 1 6.329 4.420 2.163 1.00 1.56 H new ATOM 22 N PHE A 2 3.490 5.057 5.775 1.00 0.56 N ATOM 23 CA PHE A 2 2.087 5.107 5.415 1.00 0.48 C ATOM 24 C PHE A 2 1.945 5.300 3.915 1.00 0.46 C ATOM 25 O PHE A 2 2.873 5.758 3.245 1.00 0.52 O ATOM 26 CB PHE A 2 1.342 6.233 6.140 1.00 0.47 C ATOM 27 CG PHE A 2 -0.155 6.039 6.154 1.00 0.42 C ATOM 28 CD1 PHE A 2 -0.929 6.461 5.083 1.00 0.38 C ATOM 29 CD2 PHE A 2 -0.792 5.441 7.236 1.00 0.49 C ATOM 30 CE1 PHE A 2 -2.301 6.290 5.088 1.00 0.40 C ATOM 31 CE2 PHE A 2 -2.164 5.269 7.246 1.00 0.51 C ATOM 32 CZ PHE A 2 -2.916 5.671 6.186 1.00 0.46 C ATOM 0 H PHE A 2 3.894 5.955 6.042 1.00 0.56 H new ATOM 0 HA PHE A 2 1.642 4.160 5.720 1.00 0.48 H new ATOM 0 HB2 PHE A 2 1.704 6.298 7.166 1.00 0.47 H new ATOM 0 HB3 PHE A 2 1.575 7.183 5.659 1.00 0.47 H new ATOM 0 HD1 PHE A 2 -0.454 6.929 4.234 1.00 0.38 H new ATOM 0 HD2 PHE A 2 -0.207 5.106 8.080 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -2.895 6.631 4.253 1.00 0.40 H new ATOM 0 HE2 PHE A 2 -2.641 4.813 8.101 1.00 0.51 H new ATOM 0 HZ PHE A 2 -3.984 5.514 6.190 1.00 0.46 H new ATOM 42 N CYS A 3 0.778 4.971 3.408 1.00 0.39 N ATOM 43 CA CYS A 3 0.470 5.112 1.996 1.00 0.40 C ATOM 44 C CYS A 3 -0.916 5.697 1.850 1.00 0.35 C ATOM 45 O CYS A 3 -1.787 5.393 2.652 1.00 0.32 O ATOM 46 CB CYS A 3 0.538 3.758 1.294 1.00 0.44 C ATOM 47 SG CYS A 3 2.219 3.077 1.172 1.00 0.99 S ATOM 0 H CYS A 3 0.009 4.596 3.964 1.00 0.39 H new ATOM 0 HA CYS A 3 1.203 5.774 1.535 1.00 0.40 H new ATOM 0 HB2 CYS A 3 -0.093 3.049 1.830 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.123 3.858 0.291 1.00 0.44 H new ATOM 52 N LYS A 4 -1.117 6.538 0.845 1.00 0.39 N ATOM 53 CA LYS A 4 -2.415 7.164 0.618 1.00 0.39 C ATOM 54 C LYS A 4 -3.529 6.125 0.654 1.00 0.32 C ATOM 55 O LYS A 4 -4.003 5.673 -0.390 1.00 0.38 O ATOM 56 CB LYS A 4 -2.434 7.885 -0.727 1.00 0.50 C ATOM 57 CG LYS A 4 -1.424 9.013 -0.840 1.00 0.63 C ATOM 58 CD LYS A 4 -1.404 9.603 -2.243 1.00 0.77 C ATOM 59 CE LYS A 4 -2.753 10.192 -2.626 1.00 1.37 C ATOM 60 NZ LYS A 4 -2.781 10.640 -4.041 1.00 2.20 N ATOM 0 H LYS A 4 -0.398 6.804 0.172 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.581 7.889 1.415 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.243 7.160 -1.518 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.433 8.287 -0.897 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.666 9.794 -0.119 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.431 8.641 -0.586 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -0.639 10.378 -2.301 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -1.129 8.829 -2.959 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -3.533 9.447 -2.466 1.00 1.37 H new ATOM 0 HE3 LYS A 4 -2.979 11.036 -1.974 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -3.717 11.035 -4.262 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -2.054 11.369 -4.189 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -2.591 9.830 -4.665 1.00 2.20 H new ATOM 74 N GLY A 5 -3.931 5.734 1.853 1.00 0.25 N ATOM 75 CA GLY A 5 -4.971 4.741 1.993 1.00 0.24 C ATOM 76 C GLY A 5 -4.608 3.643 2.970 1.00 0.23 C ATOM 77 O GLY A 5 -5.486 3.032 3.580 1.00 0.33 O ATOM 0 H GLY A 5 -3.554 6.088 2.732 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.888 5.227 2.325 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.179 4.299 1.018 1.00 0.24 H new ATOM 81 N GLY A 6 -3.320 3.376 3.106 1.00 0.18 N ATOM 82 CA GLY A 6 -2.867 2.333 4.002 1.00 0.21 C ATOM 83 C GLY A 6 -1.424 2.512 4.425 1.00 0.22 C ATOM 84 O GLY A 6 -1.061 3.527 5.017 1.00 0.40 O ATOM 0 H GLY A 6 -2.576 3.865 2.609 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.502 2.320 4.888 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -2.981 1.365 3.514 1.00 0.21 H new ATOM 88 N SER A 7 -0.599 1.523 4.139 1.00 0.25 N ATOM 89 CA SER A 7 0.802 1.566 4.513 1.00 0.28 C ATOM 90 C SER A 7 1.657 0.807 3.503 1.00 0.22 C ATOM 91 O SER A 7 1.132 0.162 2.592 1.00 0.24 O ATOM 92 CB SER A 7 0.970 0.974 5.908 1.00 0.40 C ATOM 93 OG SER A 7 -0.071 1.416 6.768 1.00 0.74 O ATOM 0 H SER A 7 -0.877 0.675 3.646 1.00 0.25 H new ATOM 0 HA SER A 7 1.136 2.603 4.519 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.964 -0.114 5.850 1.00 0.40 H new ATOM 0 HB3 SER A 7 1.937 1.266 6.319 1.00 0.40 H new ATOM 0 HG SER A 7 0.052 1.025 7.658 1.00 0.74 H new ATOM 99 N CYS A 8 2.965 0.899 3.667 1.00 0.23 N ATOM 100 CA CYS A 8 3.906 0.245 2.773 1.00 0.24 C ATOM 101 C CYS A 8 4.303 -1.119 3.304 1.00 0.18 C ATOM 102 O CYS A 8 4.449 -1.310 4.511 1.00 0.27 O ATOM 103 CB CYS A 8 5.159 1.103 2.621 1.00 0.40 C ATOM 104 SG CYS A 8 4.881 2.664 1.736 1.00 1.04 S ATOM 0 H CYS A 8 3.404 1.427 4.421 1.00 0.23 H new ATOM 0 HA CYS A 8 3.420 0.119 1.806 1.00 0.24 H new ATOM 0 HB2 CYS A 8 5.558 1.324 3.611 1.00 0.40 H new ATOM 0 HB3 CYS A 8 5.919 0.528 2.092 1.00 0.40 H new ATOM 109 N HIS A 9 4.474 -2.060 2.391 1.00 0.14 N ATOM 110 CA HIS A 9 4.858 -3.409 2.743 1.00 0.11 C ATOM 111 C HIS A 9 5.776 -3.965 1.676 1.00 0.11 C ATOM 112 O HIS A 9 5.407 -4.027 0.504 1.00 0.15 O ATOM 113 CB HIS A 9 3.627 -4.306 2.832 1.00 0.15 C ATOM 114 CG HIS A 9 2.529 -3.763 3.686 1.00 0.13 C ATOM 115 ND1 HIS A 9 1.581 -2.851 3.399 1.00 0.17 N flip ATOM 116 CD2 HIS A 9 2.302 -4.156 4.985 1.00 0.17 C flip ATOM 117 CE1 HIS A 9 0.796 -2.705 4.516 1.00 0.15 C flip ATOM 118 NE2 HIS A 9 1.252 -3.508 5.459 1.00 0.15 N flip ATOM 0 H HIS A 9 4.350 -1.908 1.390 1.00 0.14 H new ATOM 0 HA HIS A 9 5.363 -3.385 3.709 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.240 -4.473 1.827 1.00 0.15 H new ATOM 0 HB3 HIS A 9 3.928 -5.278 3.223 1.00 0.15 H new ATOM 0 HD1 HIS A 9 1.467 -2.358 2.513 1.00 0.17 H new ATOM 0 HD2 HIS A 9 2.889 -4.880 5.531 1.00 0.17 H new ATOM 0 HE1 HIS A 9 -0.053 -2.044 4.608 1.00 0.15 H new ATOM 127 N PHE A 10 6.965 -4.367 2.063 1.00 0.12 N ATOM 128 CA PHE A 10 7.889 -4.919 1.110 1.00 0.13 C ATOM 129 C PHE A 10 7.387 -6.279 0.628 1.00 0.15 C ATOM 130 O PHE A 10 6.915 -7.091 1.425 1.00 0.23 O ATOM 131 CB PHE A 10 9.287 -5.056 1.712 1.00 0.16 C ATOM 132 CG PHE A 10 10.315 -5.404 0.681 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.124 -5.098 -0.653 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.487 -6.030 1.062 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.090 -5.415 -1.586 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.448 -6.346 0.146 1.00 0.47 C ATOM 137 CZ PHE A 10 12.172 -6.058 -1.262 1.00 0.49 C ATOM 0 H PHE A 10 7.309 -4.321 3.022 1.00 0.12 H new ATOM 0 HA PHE A 10 7.954 -4.237 0.262 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.565 -4.121 2.198 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.274 -5.825 2.484 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.214 -4.608 -0.967 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.645 -6.273 2.102 1.00 0.36 H new ATOM 0 HE1 PHE A 10 10.943 -5.120 -2.615 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.382 -6.794 0.450 1.00 0.47 H new ATOM 0 HZ PHE A 10 12.863 -6.378 -2.027 1.00 0.49 H new ATOM 147 N GLY A 11 7.477 -6.518 -0.674 1.00 0.16 N ATOM 148 CA GLY A 11 7.025 -7.773 -1.235 1.00 0.20 C ATOM 149 C GLY A 11 5.741 -7.615 -2.017 1.00 0.18 C ATOM 150 O GLY A 11 5.610 -8.130 -3.131 1.00 0.28 O ATOM 0 H GLY A 11 7.858 -5.860 -1.354 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.799 -8.178 -1.887 1.00 0.20 H new ATOM 0 HA3 GLY A 11 6.874 -8.495 -0.433 1.00 0.20 H new ATOM 154 N GLY A 12 4.795 -6.897 -1.437 1.00 0.13 N ATOM 155 CA GLY A 12 3.527 -6.668 -2.078 1.00 0.14 C ATOM 156 C GLY A 12 2.567 -5.976 -1.144 1.00 0.13 C ATOM 157 O GLY A 12 2.942 -5.024 -0.460 1.00 0.17 O ATOM 0 H GLY A 12 4.889 -6.464 -0.518 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.672 -6.061 -2.972 1.00 0.14 H new ATOM 0 HA3 GLY A 12 3.103 -7.618 -2.403 1.00 0.14 H new ATOM 161 N CYS A 13 1.338 -6.452 -1.102 1.00 0.11 N ATOM 162 CA CYS A 13 0.332 -5.870 -0.238 1.00 0.12 C ATOM 163 C CYS A 13 -0.644 -6.922 0.240 1.00 0.10 C ATOM 164 O CYS A 13 -1.012 -7.826 -0.515 1.00 0.12 O ATOM 165 CB CYS A 13 -0.428 -4.784 -0.980 1.00 0.15 C ATOM 166 SG CYS A 13 0.598 -3.360 -1.433 1.00 0.19 S ATOM 0 H CYS A 13 1.012 -7.243 -1.658 1.00 0.11 H new ATOM 0 HA CYS A 13 0.839 -5.440 0.626 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.863 -5.210 -1.884 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.255 -4.442 -0.358 1.00 0.15 H new ATOM 171 N PRO A 14 -1.093 -6.817 1.496 1.00 0.12 N ATOM 172 CA PRO A 14 -2.051 -7.760 2.044 1.00 0.14 C ATOM 173 C PRO A 14 -3.233 -7.902 1.098 1.00 0.11 C ATOM 174 O PRO A 14 -3.757 -6.903 0.606 1.00 0.10 O ATOM 175 CB PRO A 14 -2.480 -7.120 3.366 1.00 0.19 C ATOM 176 CG PRO A 14 -1.355 -6.222 3.746 1.00 0.22 C ATOM 177 CD PRO A 14 -0.721 -5.767 2.459 1.00 0.18 C ATOM 0 HA PRO A 14 -1.642 -8.761 2.183 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.409 -6.561 3.250 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.656 -7.876 4.131 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.716 -5.371 4.323 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.632 -6.748 4.370 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -1.096 -4.791 2.151 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.361 -5.677 2.555 1.00 0.18 H new ATOM 185 N SER A 15 -3.623 -9.133 0.829 1.00 0.15 N ATOM 186 CA SER A 15 -4.720 -9.432 -0.082 1.00 0.18 C ATOM 187 C SER A 15 -5.851 -8.407 0.004 1.00 0.17 C ATOM 188 O SER A 15 -6.590 -8.205 -0.961 1.00 0.23 O ATOM 189 CB SER A 15 -5.252 -10.836 0.205 1.00 0.24 C ATOM 190 OG SER A 15 -5.200 -11.123 1.594 1.00 1.40 O ATOM 0 H SER A 15 -3.188 -9.961 1.236 1.00 0.15 H new ATOM 0 HA SER A 15 -4.329 -9.382 -1.098 1.00 0.18 H new ATOM 0 HB2 SER A 15 -6.279 -10.919 -0.149 1.00 0.24 H new ATOM 0 HB3 SER A 15 -4.664 -11.571 -0.345 1.00 0.24 H new ATOM 0 HG SER A 15 -5.547 -12.025 1.755 1.00 1.40 H new ATOM 196 N HIS A 16 -5.989 -7.772 1.158 1.00 0.16 N ATOM 197 CA HIS A 16 -7.038 -6.778 1.356 1.00 0.19 C ATOM 198 C HIS A 16 -6.667 -5.444 0.731 1.00 0.16 C ATOM 199 O HIS A 16 -7.490 -4.791 0.095 1.00 0.21 O ATOM 200 CB HIS A 16 -7.302 -6.545 2.841 1.00 0.24 C ATOM 201 CG HIS A 16 -6.850 -7.668 3.701 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.758 -7.586 4.530 1.00 0.31 N ATOM 203 CD2 HIS A 16 -7.321 -8.922 3.819 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.575 -8.746 5.121 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.512 -9.576 4.710 1.00 0.41 N ATOM 0 H HIS A 16 -5.391 -7.925 1.970 1.00 0.16 H new ATOM 0 HA HIS A 16 -7.932 -7.173 0.874 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.797 -5.631 3.154 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.370 -6.387 2.993 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -8.177 -9.336 3.307 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.789 -8.979 5.824 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.618 -10.546 5.007 1.00 0.41 H new ATOM 214 N LEU A 17 -5.435 -5.026 0.969 1.00 0.11 N ATOM 215 CA LEU A 17 -4.954 -3.741 0.492 1.00 0.12 C ATOM 216 C LEU A 17 -4.671 -3.706 -1.002 1.00 0.20 C ATOM 217 O LEU A 17 -4.182 -4.666 -1.604 1.00 0.56 O ATOM 218 CB LEU A 17 -3.716 -3.312 1.280 1.00 0.12 C ATOM 219 CG LEU A 17 -3.944 -3.178 2.788 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.754 -2.514 3.455 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.216 -2.393 3.070 1.00 0.10 C ATOM 0 H LEU A 17 -4.745 -5.563 1.494 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.765 -3.032 0.661 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.921 -4.037 1.108 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.365 -2.356 0.891 1.00 0.12 H new ATOM 0 HG LEU A 17 -4.056 -4.179 3.204 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.938 -2.429 4.526 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.860 -3.115 3.287 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.608 -1.520 3.032 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.360 -2.309 4.147 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.132 -1.397 2.636 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -6.068 -2.910 2.629 1.00 0.10 H new ATOM 233 N ILE A 18 -4.986 -2.558 -1.562 1.00 0.13 N ATOM 234 CA ILE A 18 -4.804 -2.251 -2.963 1.00 0.11 C ATOM 235 C ILE A 18 -3.489 -1.509 -3.181 1.00 0.10 C ATOM 236 O ILE A 18 -3.112 -0.644 -2.388 1.00 0.10 O ATOM 237 CB ILE A 18 -5.996 -1.408 -3.486 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.473 -0.396 -2.436 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.138 -2.315 -3.879 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.571 0.806 -2.300 1.00 0.10 C ATOM 0 H ILE A 18 -5.391 -1.785 -1.034 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.767 -3.186 -3.522 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.654 -0.852 -4.359 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.476 -0.059 -2.698 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.547 -0.895 -1.470 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.971 -1.714 -4.245 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.809 -2.995 -4.664 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.460 -2.891 -3.012 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -5.971 1.477 -1.540 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.573 0.481 -2.007 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.516 1.330 -3.254 1.00 0.10 H new ATOM 252 N LYS A 19 -2.786 -1.868 -4.240 1.00 0.11 N ATOM 253 CA LYS A 19 -1.507 -1.251 -4.553 1.00 0.11 C ATOM 254 C LYS A 19 -1.702 0.173 -5.064 1.00 0.10 C ATOM 255 O LYS A 19 -2.021 0.383 -6.235 1.00 0.14 O ATOM 256 CB LYS A 19 -0.772 -2.092 -5.600 1.00 0.14 C ATOM 257 CG LYS A 19 0.582 -1.535 -6.011 1.00 0.16 C ATOM 258 CD LYS A 19 1.573 -1.543 -4.858 1.00 0.21 C ATOM 259 CE LYS A 19 3.006 -1.481 -5.360 1.00 0.28 C ATOM 260 NZ LYS A 19 3.433 -2.763 -5.978 1.00 0.77 N ATOM 0 H LYS A 19 -3.080 -2.587 -4.901 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.910 -1.206 -3.642 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.634 -3.100 -5.208 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.401 -2.178 -6.486 1.00 0.14 H new ATOM 0 HG2 LYS A 19 0.981 -2.124 -6.837 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.459 -0.516 -6.377 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.378 -0.694 -4.203 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.433 -2.445 -4.262 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.100 -0.677 -6.090 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.671 -1.239 -4.531 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.135 -3.227 -5.366 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 2.608 -3.385 -6.092 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 3.856 -2.575 -6.909 1.00 0.77 H new ATOM 274 N VAL A 20 -1.493 1.152 -4.192 1.00 0.12 N ATOM 275 CA VAL A 20 -1.633 2.554 -4.582 1.00 0.13 C ATOM 276 C VAL A 20 -0.447 2.982 -5.441 1.00 0.13 C ATOM 277 O VAL A 20 -0.602 3.759 -6.388 1.00 0.15 O ATOM 278 CB VAL A 20 -1.778 3.521 -3.372 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.245 3.735 -3.019 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.017 3.021 -2.150 1.00 0.21 C ATOM 0 H VAL A 20 -1.228 1.006 -3.218 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.559 2.622 -5.154 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.342 4.474 -3.673 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.320 4.415 -2.170 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.766 4.164 -3.875 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.700 2.779 -2.759 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.145 3.726 -1.328 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.403 2.045 -1.855 1.00 0.21 H new ATOM 0 HG23 VAL A 20 0.042 2.934 -2.392 1.00 0.21 H new ATOM 290 N GLY A 21 0.730 2.461 -5.113 1.00 0.14 N ATOM 291 CA GLY A 21 1.929 2.785 -5.866 1.00 0.17 C ATOM 292 C GLY A 21 3.167 2.131 -5.281 1.00 0.16 C ATOM 293 O GLY A 21 3.062 1.174 -4.512 1.00 0.20 O ATOM 0 H GLY A 21 0.876 1.817 -4.336 1.00 0.14 H new ATOM 0 HA2 GLY A 21 1.805 2.464 -6.900 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.065 3.866 -5.882 1.00 0.17 H new ATOM 297 N SER A 22 4.334 2.650 -5.639 1.00 0.21 N ATOM 298 CA SER A 22 5.605 2.129 -5.152 1.00 0.23 C ATOM 299 C SER A 22 6.110 2.954 -3.971 1.00 0.29 C ATOM 300 O SER A 22 6.017 4.183 -3.977 1.00 0.57 O ATOM 301 CB SER A 22 6.630 2.129 -6.288 1.00 0.31 C ATOM 302 OG SER A 22 6.300 3.107 -7.265 1.00 1.01 O ATOM 0 H SER A 22 4.427 3.443 -6.274 1.00 0.21 H new ATOM 0 HA SER A 22 5.458 1.106 -4.807 1.00 0.23 H new ATOM 0 HB2 SER A 22 7.624 2.329 -5.887 1.00 0.31 H new ATOM 0 HB3 SER A 22 6.666 1.143 -6.751 1.00 0.31 H new ATOM 0 HG SER A 22 6.968 3.092 -7.982 1.00 1.01 H new ATOM 308 N CYS A 23 6.647 2.278 -2.963 1.00 0.27 N ATOM 309 CA CYS A 23 7.163 2.951 -1.781 1.00 0.30 C ATOM 310 C CYS A 23 8.666 3.125 -1.872 1.00 0.32 C ATOM 311 O CYS A 23 9.250 2.989 -2.950 1.00 0.34 O ATOM 312 CB CYS A 23 6.803 2.165 -0.527 1.00 0.33 C ATOM 313 SG CYS A 23 5.020 2.100 -0.204 1.00 1.16 S ATOM 0 H CYS A 23 6.736 1.262 -2.942 1.00 0.27 H new ATOM 0 HA CYS A 23 6.705 3.939 -1.725 1.00 0.30 H new ATOM 0 HB2 CYS A 23 7.185 1.148 -0.622 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.304 2.614 0.331 1.00 0.33 H new ATOM 318 N PHE A 24 9.289 3.429 -0.740 1.00 0.35 N ATOM 319 CA PHE A 24 10.714 3.622 -0.700 1.00 0.40 C ATOM 320 C PHE A 24 11.399 2.422 -1.312 1.00 0.45 C ATOM 321 O PHE A 24 11.400 1.319 -0.754 1.00 0.38 O ATOM 322 CB PHE A 24 11.201 3.871 0.734 1.00 0.52 C ATOM 323 CG PHE A 24 12.615 4.392 0.807 1.00 0.61 C ATOM 324 CD1 PHE A 24 13.096 5.276 -0.149 1.00 0.78 C ATOM 325 CD2 PHE A 24 13.460 3.999 1.830 1.00 0.77 C ATOM 326 CE1 PHE A 24 14.391 5.752 -0.082 1.00 0.88 C ATOM 327 CE2 PHE A 24 14.755 4.472 1.900 1.00 0.87 C ATOM 328 CZ PHE A 24 15.221 5.348 0.944 1.00 0.83 C ATOM 0 H PHE A 24 8.820 3.545 0.158 1.00 0.35 H new ATOM 0 HA PHE A 24 10.969 4.509 -1.281 1.00 0.40 H new ATOM 0 HB2 PHE A 24 10.534 4.585 1.217 1.00 0.52 H new ATOM 0 HB3 PHE A 24 11.135 2.941 1.298 1.00 0.52 H new ATOM 0 HD1 PHE A 24 12.451 5.595 -0.954 1.00 0.78 H new ATOM 0 HD2 PHE A 24 13.102 3.313 2.583 1.00 0.77 H new ATOM 0 HE1 PHE A 24 14.754 6.440 -0.832 1.00 0.88 H new ATOM 0 HE2 PHE A 24 15.403 4.155 2.704 1.00 0.87 H new ATOM 0 HZ PHE A 24 16.234 5.718 0.997 1.00 0.83 H new ATOM 338 N GLY A 25 11.956 2.655 -2.477 1.00 0.70 N ATOM 339 CA GLY A 25 12.635 1.626 -3.203 1.00 0.91 C ATOM 340 C GLY A 25 11.741 0.472 -3.612 1.00 0.92 C ATOM 341 O GLY A 25 10.639 0.660 -4.129 1.00 1.75 O ATOM 0 H GLY A 25 11.947 3.563 -2.941 1.00 0.70 H new ATOM 0 HA2 GLY A 25 13.083 2.060 -4.097 1.00 0.91 H new ATOM 0 HA3 GLY A 25 13.451 1.242 -2.592 1.00 0.91 H new ATOM 345 N PHE A 26 12.259 -0.714 -3.391 1.00 0.60 N ATOM 346 CA PHE A 26 11.612 -1.977 -3.727 1.00 0.51 C ATOM 347 C PHE A 26 10.274 -2.210 -3.020 1.00 0.36 C ATOM 348 O PHE A 26 9.584 -3.186 -3.311 1.00 0.36 O ATOM 349 CB PHE A 26 12.575 -3.105 -3.346 1.00 0.52 C ATOM 350 CG PHE A 26 13.230 -2.904 -1.996 1.00 0.50 C ATOM 351 CD1 PHE A 26 12.724 -1.986 -1.090 1.00 0.43 C ATOM 352 CD2 PHE A 26 14.345 -3.650 -1.624 1.00 0.66 C ATOM 353 CE1 PHE A 26 13.313 -1.816 0.150 1.00 0.49 C ATOM 354 CE2 PHE A 26 14.936 -3.486 -0.394 1.00 0.70 C ATOM 355 CZ PHE A 26 14.449 -2.502 0.475 1.00 0.61 C ATOM 0 H PHE A 26 13.174 -0.838 -2.958 1.00 0.60 H new ATOM 0 HA PHE A 26 11.387 -1.951 -4.793 1.00 0.51 H new ATOM 0 HB2 PHE A 26 12.032 -4.050 -3.341 1.00 0.52 H new ATOM 0 HB3 PHE A 26 13.349 -3.185 -4.109 1.00 0.52 H new ATOM 0 HD1 PHE A 26 11.859 -1.396 -1.355 1.00 0.43 H new ATOM 0 HD2 PHE A 26 14.754 -4.372 -2.316 1.00 0.66 H new ATOM 0 HE1 PHE A 26 12.872 -1.137 0.865 1.00 0.49 H new ATOM 0 HE2 PHE A 26 15.768 -4.110 -0.101 1.00 0.70 H new ATOM 0 HZ PHE A 26 14.968 -2.286 1.397 1.00 0.61 H new ATOM 365 N ARG A 27 9.919 -1.364 -2.073 1.00 0.30 N ATOM 366 CA ARG A 27 8.684 -1.565 -1.330 1.00 0.21 C ATOM 367 C ARG A 27 7.453 -1.132 -2.088 1.00 0.17 C ATOM 368 O ARG A 27 7.506 -0.259 -2.953 1.00 0.21 O ATOM 369 CB ARG A 27 8.762 -0.894 0.026 1.00 0.25 C ATOM 370 CG ARG A 27 9.621 -1.696 0.969 1.00 0.27 C ATOM 371 CD ARG A 27 9.783 -1.022 2.313 1.00 0.31 C ATOM 372 NE ARG A 27 10.854 -0.042 2.279 1.00 0.37 N ATOM 373 CZ ARG A 27 11.296 0.614 3.350 1.00 0.51 C ATOM 374 NH1 ARG A 27 10.707 0.444 4.526 1.00 0.64 N ATOM 375 NH2 ARG A 27 12.324 1.440 3.246 1.00 0.59 N ATOM 0 H ARG A 27 10.457 -0.541 -1.800 1.00 0.30 H new ATOM 0 HA ARG A 27 8.579 -2.640 -1.184 1.00 0.21 H new ATOM 0 HB2 ARG A 27 9.172 0.110 -0.083 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.760 -0.786 0.442 1.00 0.25 H new ATOM 0 HG2 ARG A 27 9.178 -2.682 1.111 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.603 -1.849 0.521 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.849 -0.535 2.595 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.995 -1.771 3.076 1.00 0.31 H new ATOM 0 HE ARG A 27 11.294 0.156 1.380 1.00 0.37 H new ATOM 0 HH11 ARG A 27 9.913 -0.191 4.612 1.00 0.64 H new ATOM 0 HH12 ARG A 27 11.048 0.948 5.345 1.00 0.64 H new ATOM 0 HH21 ARG A 27 12.780 1.576 2.344 1.00 0.59 H new ATOM 0 HH22 ARG A 27 12.661 1.941 4.068 1.00 0.59 H new ATOM 389 N SER A 28 6.346 -1.767 -1.750 1.00 0.12 N ATOM 390 CA SER A 28 5.076 -1.493 -2.376 1.00 0.10 C ATOM 391 C SER A 28 4.180 -0.693 -1.438 1.00 0.07 C ATOM 392 O SER A 28 4.157 -0.939 -0.229 1.00 0.08 O ATOM 393 CB SER A 28 4.419 -2.818 -2.769 1.00 0.11 C ATOM 394 OG SER A 28 5.072 -3.391 -3.891 1.00 0.68 O ATOM 0 H SER A 28 6.308 -2.489 -1.030 1.00 0.12 H new ATOM 0 HA SER A 28 5.231 -0.893 -3.272 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.456 -3.511 -1.928 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.367 -2.653 -3.000 1.00 0.11 H new ATOM 0 HG SER A 28 4.747 -4.305 -4.027 1.00 0.68 H new ATOM 400 N CYS A 29 3.450 0.259 -2.001 1.00 0.08 N ATOM 401 CA CYS A 29 2.549 1.090 -1.224 1.00 0.08 C ATOM 402 C CYS A 29 1.169 0.458 -1.246 1.00 0.08 C ATOM 403 O CYS A 29 0.635 0.150 -2.315 1.00 0.10 O ATOM 404 CB CYS A 29 2.505 2.511 -1.798 1.00 0.14 C ATOM 405 SG CYS A 29 2.895 3.819 -0.593 1.00 0.72 S ATOM 0 H CYS A 29 3.466 0.474 -2.998 1.00 0.08 H new ATOM 0 HA CYS A 29 2.902 1.159 -0.195 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.208 2.577 -2.628 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.511 2.694 -2.207 1.00 0.14 H new ATOM 410 N CYS A 30 0.612 0.226 -0.072 1.00 0.07 N ATOM 411 CA CYS A 30 -0.670 -0.418 0.039 1.00 0.10 C ATOM 412 C CYS A 30 -1.684 0.488 0.699 1.00 0.09 C ATOM 413 O CYS A 30 -1.401 1.169 1.686 1.00 0.14 O ATOM 414 CB CYS A 30 -0.491 -1.697 0.836 1.00 0.13 C ATOM 415 SG CYS A 30 1.033 -2.589 0.386 1.00 0.16 S ATOM 0 H CYS A 30 1.036 0.479 0.820 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.050 -0.648 -0.956 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.469 -1.459 1.899 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.351 -2.347 0.673 1.00 0.13 H new ATOM 420 N ALA A 31 -2.865 0.478 0.136 1.00 0.10 N ATOM 421 CA ALA A 31 -3.970 1.266 0.613 1.00 0.10 C ATOM 422 C ALA A 31 -5.193 0.378 0.657 1.00 0.09 C ATOM 423 O ALA A 31 -5.133 -0.760 0.216 1.00 0.08 O ATOM 424 CB ALA A 31 -4.187 2.465 -0.286 1.00 0.12 C ATOM 0 H ALA A 31 -3.089 -0.089 -0.682 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.765 1.649 1.613 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -5.026 3.052 0.087 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.288 3.081 -0.294 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.403 2.126 -1.299 1.00 0.12 H new ATOM 430 N TRP A 32 -6.273 0.859 1.217 1.00 0.09 N ATOM 431 CA TRP A 32 -7.474 0.065 1.324 1.00 0.09 C ATOM 432 C TRP A 32 -8.384 0.215 0.079 1.00 0.09 C ATOM 433 O TRP A 32 -8.507 1.286 -0.495 1.00 0.15 O ATOM 434 CB TRP A 32 -8.185 0.443 2.613 1.00 0.11 C ATOM 435 CG TRP A 32 -7.762 -0.373 3.789 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.833 -0.063 4.741 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.257 -1.656 4.113 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.746 -1.091 5.655 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.613 -2.086 5.281 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.195 -2.468 3.512 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.891 -3.320 5.865 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.478 -3.696 4.080 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.826 -4.112 5.251 1.00 0.43 C ATOM 0 H TRP A 32 -6.347 1.798 1.607 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.210 -0.992 1.359 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -7.999 1.496 2.826 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.260 0.332 2.472 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.255 0.849 4.773 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -6.138 -1.109 6.474 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.700 -2.150 2.612 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.389 -3.640 6.766 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -10.209 -4.343 3.617 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -9.066 -5.075 5.677 1.00 0.43 H new ATOM 454 N PRO A 33 -8.973 -0.897 -0.381 1.00 0.13 N ATOM 455 CA PRO A 33 -9.837 -0.976 -1.588 1.00 0.15 C ATOM 456 C PRO A 33 -11.047 -0.023 -1.666 1.00 0.19 C ATOM 457 O PRO A 33 -11.572 0.177 -2.759 1.00 0.27 O ATOM 458 CB PRO A 33 -10.362 -2.419 -1.545 1.00 0.17 C ATOM 459 CG PRO A 33 -10.074 -2.889 -0.161 1.00 0.21 C ATOM 460 CD PRO A 33 -8.787 -2.230 0.196 1.00 0.25 C ATOM 0 HA PRO A 33 -9.241 -0.682 -2.452 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.430 -2.458 -1.762 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.863 -3.043 -2.286 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.870 -2.606 0.528 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.989 -3.975 -0.120 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.630 -2.192 1.274 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.928 -2.747 -0.233 1.00 0.25 H new ATOM 468 N TRP A 34 -11.528 0.511 -0.541 1.00 0.17 N ATOM 469 CA TRP A 34 -12.726 1.391 -0.538 1.00 0.21 C ATOM 470 C TRP A 34 -12.955 2.119 -1.864 1.00 0.25 C ATOM 471 O TRP A 34 -14.096 2.359 -2.259 1.00 0.32 O ATOM 472 CB TRP A 34 -12.662 2.434 0.589 1.00 0.21 C ATOM 473 CG TRP A 34 -11.294 2.618 1.140 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.898 2.347 2.409 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.133 3.089 0.445 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.572 2.600 2.542 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.072 3.043 1.353 1.00 0.14 C ATOM 478 CE3 TRP A 34 -9.878 3.529 -0.855 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.779 3.406 1.006 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.598 3.890 -1.203 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.562 3.819 -0.284 1.00 0.15 C ATOM 0 H TRP A 34 -11.118 0.358 0.380 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.565 0.715 -0.375 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.026 3.390 0.212 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.333 2.132 1.393 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.542 1.984 3.196 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.032 2.478 3.399 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.677 3.585 -1.579 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -6.974 3.365 1.724 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.396 4.234 -2.207 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.564 4.095 -0.590 1.00 0.15 H new ATOM 492 N ASN A 35 -11.874 2.490 -2.525 1.00 0.23 N ATOM 493 CA ASN A 35 -11.934 3.227 -3.779 1.00 0.28 C ATOM 494 C ASN A 35 -10.628 3.028 -4.528 1.00 0.31 C ATOM 495 O ASN A 35 -10.097 3.958 -5.141 1.00 0.61 O ATOM 496 CB ASN A 35 -12.097 4.731 -3.509 1.00 0.35 C ATOM 497 CG ASN A 35 -12.794 5.048 -2.200 1.00 0.80 C ATOM 498 OD1 ASN A 35 -14.009 4.897 -2.066 1.00 1.90 O ATOM 499 ND2 ASN A 35 -12.016 5.485 -1.216 1.00 0.41 N ATOM 0 H ASN A 35 -10.925 2.289 -2.208 1.00 0.23 H new ATOM 0 HA ASN A 35 -12.782 2.863 -4.359 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -11.112 5.199 -3.508 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -12.661 5.178 -4.327 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -12.421 5.710 -0.307 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -11.014 5.596 -1.369 1.00 0.41 H new ATOM 506 N ALA A 36 -10.091 1.831 -4.451 1.00 0.36 N ATOM 507 CA ALA A 36 -8.832 1.529 -5.093 1.00 0.38 C ATOM 508 C ALA A 36 -8.777 0.060 -5.474 1.00 0.56 C ATOM 509 O ALA A 36 -9.661 -0.697 -5.024 1.00 1.32 O ATOM 510 CB ALA A 36 -7.681 1.900 -4.171 1.00 0.34 C ATOM 511 OXT ALA A 36 -7.873 -0.328 -6.237 1.00 1.24 O ATOM 0 H ALA A 36 -10.509 1.048 -3.948 1.00 0.36 H new ATOM 0 HA ALA A 36 -8.743 2.117 -6.007 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.734 1.670 -4.660 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.724 2.966 -3.946 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.759 1.330 -3.245 1.00 0.34 H new TER 517 ALA A 36