USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 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 13 MET CE :methyl 170:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 1 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.5!) USER MOD Single : A 1 GLN N :NH3+ 170:sc= -0.0375 (180deg=-0.391) USER MOD Single : A 5 THR OG1 : rot -110:sc= -1.1 USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= -0.129 (180deg=-0.565) USER MOD Single : A 11 ASN : amide:sc= -0.177 K(o=-0.18,f=-2.2!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.345 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0497 K(o=-0.05,f=-1.3) USER MOD Single : A 23 GLN : amide:sc= -0.196 X(o=-0.2,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 13.081 8.994 -3.507 1.00 65.41 N ATOM 2 CA GLN A 1 14.025 8.035 -2.944 1.00 2.32 C ATOM 3 C GLN A 1 13.344 6.697 -2.674 1.00 73.30 C ATOM 4 O GLN A 1 13.799 5.917 -1.837 1.00 64.52 O ATOM 5 CB GLN A 1 14.632 8.583 -1.652 1.00 14.20 C ATOM 6 CG GLN A 1 13.594 9.026 -0.633 1.00 23.53 C ATOM 7 CD GLN A 1 14.044 8.795 0.796 1.00 33.23 C ATOM 8 OE1 GLN A 1 15.211 8.497 1.051 1.00 31.20 O ATOM 9 NE2 GLN A 1 13.118 8.933 1.738 1.00 1.04 N ATOM 0 H1 GLN A 1 13.515 9.939 -3.525 1.00 65.41 H new ATOM 0 H2 GLN A 1 12.832 8.709 -4.476 1.00 65.41 H new ATOM 0 H3 GLN A 1 12.221 9.019 -2.922 1.00 65.41 H new ATOM 0 HA GLN A 1 14.821 7.876 -3.671 1.00 2.32 H new ATOM 0 HB2 GLN A 1 15.265 7.817 -1.204 1.00 14.20 H new ATOM 0 HB3 GLN A 1 15.277 9.428 -1.893 1.00 14.20 H new ATOM 0 HG2 GLN A 1 13.379 10.085 -0.776 1.00 23.53 H new ATOM 0 HG3 GLN A 1 12.664 8.486 -0.809 1.00 23.53 H new ATOM 0 HE21 GLN A 1 12.162 9.181 1.481 1.00 1.04 H new ATOM 0 HE22 GLN A 1 13.362 8.791 2.718 1.00 1.04 H new ATOM 18 N ASP A 2 12.253 6.439 -3.385 1.00 4.24 N ATOM 19 CA ASP A 2 11.510 5.196 -3.222 1.00 62.52 C ATOM 20 C ASP A 2 11.884 4.192 -4.308 1.00 63.42 C ATOM 21 O ASP A 2 12.516 3.171 -4.033 1.00 62.43 O ATOM 22 CB ASP A 2 10.005 5.467 -3.259 1.00 72.31 C ATOM 23 CG ASP A 2 9.194 4.311 -2.709 1.00 52.02 C ATOM 24 OD1 ASP A 2 9.804 3.306 -2.284 1.00 32.51 O ATOM 25 OD2 ASP A 2 7.950 4.410 -2.700 1.00 71.52 O ATOM 0 H ASP A 2 11.863 7.075 -4.081 1.00 4.24 H new ATOM 0 HA ASP A 2 11.772 4.771 -2.253 1.00 62.52 H new ATOM 0 HB2 ASP A 2 9.787 6.366 -2.683 1.00 72.31 H new ATOM 0 HB3 ASP A 2 9.700 5.665 -4.287 1.00 72.31 H new ATOM 30 N ASP A 3 11.492 4.490 -5.543 1.00 44.44 N ATOM 31 CA ASP A 3 11.787 3.613 -6.670 1.00 43.21 C ATOM 32 C ASP A 3 11.618 2.149 -6.279 1.00 44.54 C ATOM 33 O ASP A 3 12.565 1.361 -6.300 1.00 21.12 O ATOM 34 CB ASP A 3 13.208 3.858 -7.176 1.00 32.13 C ATOM 35 CG ASP A 3 14.243 3.751 -6.073 1.00 33.33 C ATOM 36 OD1 ASP A 3 14.865 2.676 -5.945 1.00 31.21 O ATOM 37 OD2 ASP A 3 14.430 4.742 -5.337 1.00 0.22 O ATOM 0 H ASP A 3 10.970 5.331 -5.788 1.00 44.44 H new ATOM 0 HA ASP A 3 11.081 3.840 -7.469 1.00 43.21 H new ATOM 0 HB2 ASP A 3 13.441 3.137 -7.960 1.00 32.13 H new ATOM 0 HB3 ASP A 3 13.264 4.848 -7.628 1.00 32.13 H new ATOM 41 N PRO A 4 10.384 1.772 -5.913 1.00 13.53 N ATOM 42 CA PRO A 4 10.062 0.399 -5.509 1.00 32.43 C ATOM 43 C PRO A 4 10.120 -0.578 -6.678 1.00 24.23 C ATOM 44 O PRO A 4 10.176 -1.793 -6.485 1.00 20.04 O ATOM 45 CB PRO A 4 8.633 0.512 -4.976 1.00 3.13 C ATOM 46 CG PRO A 4 8.062 1.701 -5.669 1.00 62.45 C ATOM 47 CD PRO A 4 9.207 2.656 -5.864 1.00 23.30 C ATOM 0 HA PRO A 4 10.773 0.011 -4.780 1.00 32.43 H new ATOM 0 HB2 PRO A 4 8.057 -0.387 -5.194 1.00 3.13 H new ATOM 0 HB3 PRO A 4 8.623 0.642 -3.894 1.00 3.13 H new ATOM 0 HG2 PRO A 4 7.620 1.421 -6.625 1.00 62.45 H new ATOM 0 HG3 PRO A 4 7.271 2.157 -5.074 1.00 62.45 H new ATOM 0 HD2 PRO A 4 9.098 3.232 -6.783 1.00 23.30 H new ATOM 0 HD3 PRO A 4 9.276 3.373 -5.046 1.00 23.30 H new ATOM 55 N THR A 5 10.105 -0.039 -7.894 1.00 21.14 N ATOM 56 CA THR A 5 10.154 -0.863 -9.096 1.00 72.03 C ATOM 57 C THR A 5 11.444 -1.674 -9.153 1.00 50.55 C ATOM 58 O THR A 5 11.461 -2.796 -9.662 1.00 72.42 O ATOM 59 CB THR A 5 10.045 -0.005 -10.370 1.00 43.25 C ATOM 60 OG1 THR A 5 9.799 1.362 -10.020 1.00 63.34 O ATOM 61 CG2 THR A 5 8.926 -0.512 -11.269 1.00 73.35 C ATOM 0 H THR A 5 10.059 0.964 -8.072 1.00 21.14 H new ATOM 0 HA THR A 5 9.302 -1.541 -9.050 1.00 72.03 H new ATOM 0 HB THR A 5 10.988 -0.077 -10.913 1.00 43.25 H new ATOM 0 HG1 THR A 5 8.884 1.605 -10.274 1.00 63.34 H new ATOM 0 HG21 THR A 5 8.868 0.109 -12.163 1.00 73.35 H new ATOM 0 HG22 THR A 5 9.129 -1.543 -11.557 1.00 73.35 H new ATOM 0 HG23 THR A 5 7.979 -0.465 -10.732 1.00 73.35 H new ATOM 69 N CYS A 6 12.523 -1.104 -8.626 1.00 4.54 N ATOM 70 CA CYS A 6 13.816 -1.774 -8.618 1.00 40.12 C ATOM 71 C CYS A 6 13.699 -3.175 -8.023 1.00 24.33 C ATOM 72 O CYS A 6 13.090 -3.366 -6.971 1.00 32.40 O ATOM 73 CB CYS A 6 14.834 -0.954 -7.821 1.00 31.03 C ATOM 74 SG CYS A 6 16.398 -0.649 -8.705 1.00 74.15 S ATOM 0 H CYS A 6 12.526 -0.178 -8.198 1.00 4.54 H new ATOM 0 HA CYS A 6 14.157 -1.863 -9.649 1.00 40.12 H new ATOM 0 HB2 CYS A 6 14.386 0.004 -7.556 1.00 31.03 H new ATOM 0 HB3 CYS A 6 15.052 -1.473 -6.888 1.00 31.03 H new ATOM 79 N GLY A 7 14.287 -4.151 -8.706 1.00 42.04 N ATOM 80 CA GLY A 7 14.238 -5.523 -8.232 1.00 34.01 C ATOM 81 C GLY A 7 12.978 -6.243 -8.672 1.00 54.02 C ATOM 82 O GLY A 7 12.821 -7.440 -8.427 1.00 71.21 O ATOM 0 H GLY A 7 14.797 -4.017 -9.579 1.00 42.04 H new ATOM 0 HA2 GLY A 7 15.110 -6.063 -8.602 1.00 34.01 H new ATOM 0 HA3 GLY A 7 14.296 -5.531 -7.144 1.00 34.01 H new ATOM 86 N LYS A 8 12.078 -5.515 -9.322 1.00 32.33 N ATOM 87 CA LYS A 8 10.825 -6.091 -9.797 1.00 25.31 C ATOM 88 C LYS A 8 11.037 -6.845 -11.107 1.00 0.50 C ATOM 89 O LYS A 8 11.522 -6.298 -12.096 1.00 21.45 O ATOM 90 CB LYS A 8 9.777 -4.994 -9.993 1.00 73.14 C ATOM 91 CG LYS A 8 8.424 -5.518 -10.437 1.00 2.41 C ATOM 92 CD LYS A 8 8.035 -4.978 -11.803 1.00 61.23 C ATOM 93 CE LYS A 8 6.541 -4.711 -11.893 1.00 35.24 C ATOM 94 NZ LYS A 8 6.110 -3.645 -10.946 1.00 62.15 N ATOM 0 H LYS A 8 12.192 -4.524 -9.533 1.00 32.33 H new ATOM 0 HA LYS A 8 10.469 -6.795 -9.045 1.00 25.31 H new ATOM 0 HB2 LYS A 8 9.656 -4.447 -9.058 1.00 73.14 H new ATOM 0 HB3 LYS A 8 10.142 -4.282 -10.733 1.00 73.14 H new ATOM 0 HG2 LYS A 8 8.448 -6.607 -10.469 1.00 2.41 H new ATOM 0 HG3 LYS A 8 7.667 -5.237 -9.705 1.00 2.41 H new ATOM 0 HD2 LYS A 8 8.583 -4.056 -12.000 1.00 61.23 H new ATOM 0 HD3 LYS A 8 8.325 -5.692 -12.574 1.00 61.23 H new ATOM 0 HE2 LYS A 8 6.285 -4.417 -12.911 1.00 35.24 H new ATOM 0 HE3 LYS A 8 5.994 -5.629 -11.679 1.00 35.24 H new ATOM 0 HZ1 LYS A 8 5.280 -3.152 -11.333 1.00 62.15 H new ATOM 0 HZ2 LYS A 8 5.863 -4.073 -10.031 1.00 62.15 H new ATOM 0 HZ3 LYS A 8 6.886 -2.965 -10.812 1.00 62.15 H new ATOM 108 N PRO A 9 10.665 -8.134 -11.113 1.00 25.20 N ATOM 109 CA PRO A 9 10.801 -8.990 -12.295 1.00 51.21 C ATOM 110 C PRO A 9 9.833 -8.603 -13.408 1.00 22.33 C ATOM 111 O PRO A 9 8.685 -8.246 -13.149 1.00 10.14 O ATOM 112 CB PRO A 9 10.471 -10.386 -11.762 1.00 53.52 C ATOM 113 CG PRO A 9 9.600 -10.143 -10.578 1.00 32.30 C ATOM 114 CD PRO A 9 10.079 -8.854 -9.970 1.00 70.31 C ATOM 0 HA PRO A 9 11.792 -8.912 -12.742 1.00 51.21 H new ATOM 0 HB2 PRO A 9 9.959 -10.986 -12.514 1.00 53.52 H new ATOM 0 HB3 PRO A 9 11.375 -10.928 -11.484 1.00 53.52 H new ATOM 0 HG2 PRO A 9 8.553 -10.071 -10.872 1.00 32.30 H new ATOM 0 HG3 PRO A 9 9.675 -10.963 -9.864 1.00 32.30 H new ATOM 0 HD2 PRO A 9 9.260 -8.294 -9.519 1.00 70.31 H new ATOM 0 HD3 PRO A 9 10.815 -9.029 -9.185 1.00 70.31 H new ATOM 122 N CYS A 10 10.305 -8.676 -14.648 1.00 22.53 N ATOM 123 CA CYS A 10 9.483 -8.330 -15.802 1.00 51.44 C ATOM 124 C CYS A 10 10.173 -8.734 -17.102 1.00 21.35 C ATOM 125 O CYS A 10 11.353 -9.080 -17.108 1.00 63.24 O ATOM 126 CB CYS A 10 9.185 -6.831 -15.813 1.00 42.14 C ATOM 127 SG CYS A 10 10.667 -5.778 -15.690 1.00 33.14 S ATOM 0 H CYS A 10 11.253 -8.972 -14.880 1.00 22.53 H new ATOM 0 HA CYS A 10 8.544 -8.878 -15.724 1.00 51.44 H new ATOM 0 HB2 CYS A 10 8.652 -6.584 -16.731 1.00 42.14 H new ATOM 0 HB3 CYS A 10 8.517 -6.598 -14.984 1.00 42.14 H new ATOM 132 N ASN A 11 9.428 -8.686 -18.202 1.00 15.43 N ATOM 133 CA ASN A 11 9.967 -9.044 -19.507 1.00 41.14 C ATOM 134 C ASN A 11 9.693 -7.947 -20.529 1.00 20.42 C ATOM 135 O ASN A 11 10.091 -8.050 -21.691 1.00 32.44 O ATOM 136 CB ASN A 11 9.361 -10.365 -19.987 1.00 63.20 C ATOM 137 CG ASN A 11 10.277 -11.110 -20.937 1.00 61.55 C ATOM 138 OD1 ASN A 11 11.475 -10.832 -21.009 1.00 54.04 O ATOM 139 ND2 ASN A 11 9.718 -12.065 -21.673 1.00 24.43 N ATOM 0 H ASN A 11 8.448 -8.402 -18.214 1.00 15.43 H new ATOM 0 HA ASN A 11 11.046 -9.161 -19.406 1.00 41.14 H new ATOM 0 HB2 ASN A 11 9.145 -10.997 -19.125 1.00 63.20 H new ATOM 0 HB3 ASN A 11 8.411 -10.167 -20.483 1.00 63.20 H new ATOM 0 HD21 ASN A 11 10.286 -12.601 -22.330 1.00 24.43 H new ATOM 0 HD22 ASN A 11 8.721 -12.262 -21.581 1.00 24.43 H new ATOM 146 N THR A 12 9.013 -6.892 -20.090 1.00 44.45 N ATOM 147 CA THR A 12 8.684 -5.774 -20.967 1.00 74.54 C ATOM 148 C THR A 12 9.035 -4.442 -20.312 1.00 71.11 C ATOM 149 O THR A 12 9.228 -4.368 -19.098 1.00 45.42 O ATOM 150 CB THR A 12 7.192 -5.772 -21.342 1.00 55.14 C ATOM 151 OG1 THR A 12 6.803 -4.473 -21.798 1.00 2.13 O ATOM 152 CG2 THR A 12 6.335 -6.173 -20.150 1.00 1.41 C ATOM 0 H THR A 12 8.679 -6.788 -19.132 1.00 44.45 H new ATOM 0 HA THR A 12 9.276 -5.898 -21.874 1.00 74.54 H new ATOM 0 HB THR A 12 7.040 -6.498 -22.141 1.00 55.14 H new ATOM 0 HG1 THR A 12 5.852 -4.481 -22.036 1.00 2.13 H new ATOM 0 HG21 THR A 12 5.284 -6.165 -20.438 1.00 1.41 H new ATOM 0 HG22 THR A 12 6.613 -7.175 -19.822 1.00 1.41 H new ATOM 0 HG23 THR A 12 6.493 -5.467 -19.334 1.00 1.41 H new ATOM 160 N MET A 13 9.115 -3.393 -21.125 1.00 54.31 N ATOM 161 CA MET A 13 9.440 -2.062 -20.622 1.00 70.55 C ATOM 162 C MET A 13 8.194 -1.363 -20.090 1.00 0.23 C ATOM 163 O MET A 13 8.129 -0.134 -20.053 1.00 31.41 O ATOM 164 CB MET A 13 10.081 -1.220 -21.727 1.00 10.42 C ATOM 165 CG MET A 13 11.219 -1.926 -22.446 1.00 31.53 C ATOM 166 SD MET A 13 12.778 -1.026 -22.324 1.00 5.10 S ATOM 167 CE MET A 13 13.695 -2.087 -21.209 1.00 24.21 C ATOM 0 H MET A 13 8.960 -3.438 -22.132 1.00 54.31 H new ATOM 0 HA MET A 13 10.149 -2.173 -19.802 1.00 70.55 H new ATOM 0 HB2 MET A 13 9.316 -0.947 -22.454 1.00 10.42 H new ATOM 0 HB3 MET A 13 10.455 -0.292 -21.295 1.00 10.42 H new ATOM 0 HG2 MET A 13 11.346 -2.924 -22.027 1.00 31.53 H new ATOM 0 HG3 MET A 13 10.958 -2.053 -23.497 1.00 31.53 H new ATOM 0 HE1 MET A 13 14.736 -1.765 -21.173 1.00 24.21 H new ATOM 0 HE2 MET A 13 13.262 -2.026 -20.211 1.00 24.21 H new ATOM 0 HE3 MET A 13 13.646 -3.116 -21.564 1.00 24.21 H new ATOM 177 N ASP A 14 7.207 -2.152 -19.679 1.00 63.42 N ATOM 178 CA ASP A 14 5.963 -1.608 -19.149 1.00 22.21 C ATOM 179 C ASP A 14 5.863 -1.845 -17.645 1.00 22.35 C ATOM 180 O ASP A 14 5.086 -1.189 -16.954 1.00 14.13 O ATOM 181 CB ASP A 14 4.763 -2.238 -19.858 1.00 5.15 C ATOM 182 CG ASP A 14 3.714 -1.213 -20.242 1.00 71.42 C ATOM 183 OD1 ASP A 14 2.947 -1.475 -21.192 1.00 40.42 O ATOM 184 OD2 ASP A 14 3.659 -0.147 -19.591 1.00 65.44 O ATOM 0 H ASP A 14 7.245 -3.171 -19.703 1.00 63.42 H new ATOM 0 HA ASP A 14 5.959 -0.533 -19.330 1.00 22.21 H new ATOM 0 HB2 ASP A 14 5.105 -2.757 -20.754 1.00 5.15 H new ATOM 0 HB3 ASP A 14 4.313 -2.988 -19.208 1.00 5.15 H new ATOM 189 N ASP A 15 6.655 -2.788 -17.148 1.00 71.24 N ATOM 190 CA ASP A 15 6.656 -3.113 -15.725 1.00 42.02 C ATOM 191 C ASP A 15 7.700 -2.286 -14.981 1.00 62.10 C ATOM 192 O ASP A 15 8.069 -2.605 -13.850 1.00 43.32 O ATOM 193 CB ASP A 15 6.928 -4.604 -15.522 1.00 13.41 C ATOM 194 CG ASP A 15 5.653 -5.406 -15.349 1.00 72.53 C ATOM 195 OD1 ASP A 15 4.717 -4.901 -14.695 1.00 54.01 O ATOM 196 OD2 ASP A 15 5.592 -6.540 -15.869 1.00 54.31 O ATOM 0 H ASP A 15 7.304 -3.341 -17.708 1.00 71.24 H new ATOM 0 HA ASP A 15 5.673 -2.873 -15.320 1.00 42.02 H new ATOM 0 HB2 ASP A 15 7.483 -4.989 -16.378 1.00 13.41 H new ATOM 0 HB3 ASP A 15 7.561 -4.739 -14.645 1.00 13.41 H new ATOM 201 N CYS A 16 8.173 -1.223 -15.622 1.00 73.25 N ATOM 202 CA CYS A 16 9.175 -0.350 -15.021 1.00 3.15 C ATOM 203 C CYS A 16 8.939 1.103 -15.420 1.00 31.45 C ATOM 204 O CYS A 16 9.809 1.955 -15.241 1.00 21.25 O ATOM 205 CB CYS A 16 10.578 -0.785 -15.446 1.00 74.52 C ATOM 206 SG CYS A 16 11.703 -1.128 -14.054 1.00 13.03 S ATOM 0 H CYS A 16 7.879 -0.945 -16.558 1.00 73.25 H new ATOM 0 HA CYS A 16 9.089 -0.429 -13.937 1.00 3.15 H new ATOM 0 HB2 CYS A 16 10.498 -1.680 -16.064 1.00 74.52 H new ATOM 0 HB3 CYS A 16 11.016 -0.005 -16.069 1.00 74.52 H new ATOM 212 N SER A 17 7.756 1.379 -15.959 1.00 64.31 N ATOM 213 CA SER A 17 7.406 2.729 -16.387 1.00 54.31 C ATOM 214 C SER A 17 6.719 3.493 -15.260 1.00 13.23 C ATOM 215 O SER A 17 5.703 4.154 -15.473 1.00 3.10 O ATOM 216 CB SER A 17 6.494 2.678 -17.614 1.00 3.10 C ATOM 217 OG SER A 17 6.672 3.823 -18.430 1.00 75.20 O ATOM 0 H SER A 17 7.023 0.686 -16.110 1.00 64.31 H new ATOM 0 HA SER A 17 8.326 3.251 -16.650 1.00 54.31 H new ATOM 0 HB2 SER A 17 6.707 1.779 -18.192 1.00 3.10 H new ATOM 0 HB3 SER A 17 5.454 2.613 -17.295 1.00 3.10 H new ATOM 0 HG SER A 17 6.079 3.766 -19.208 1.00 75.20 H new ATOM 223 N ASN A 18 7.280 3.397 -14.059 1.00 74.23 N ATOM 224 CA ASN A 18 6.722 4.078 -12.897 1.00 31.31 C ATOM 225 C ASN A 18 7.831 4.597 -11.986 1.00 14.11 C ATOM 226 O ASN A 18 7.822 5.758 -11.578 1.00 42.54 O ATOM 227 CB ASN A 18 5.805 3.134 -12.117 1.00 24.21 C ATOM 228 CG ASN A 18 4.929 3.870 -11.121 1.00 32.02 C ATOM 229 OD1 ASN A 18 5.041 5.085 -10.959 1.00 13.55 O ATOM 230 ND2 ASN A 18 4.053 3.135 -10.448 1.00 42.44 N ATOM 0 H ASN A 18 8.121 2.854 -13.865 1.00 74.23 H new ATOM 0 HA ASN A 18 6.139 4.928 -13.251 1.00 31.31 H new ATOM 0 HB2 ASN A 18 5.174 2.585 -12.816 1.00 24.21 H new ATOM 0 HB3 ASN A 18 6.411 2.397 -11.589 1.00 24.21 H new ATOM 0 HD21 ASN A 18 3.437 3.575 -9.764 1.00 42.44 H new ATOM 0 HD22 ASN A 18 3.995 2.130 -10.615 1.00 42.44 H new ATOM 237 N GLY A 19 8.785 3.727 -11.670 1.00 74.32 N ATOM 238 CA GLY A 19 9.888 4.114 -10.810 1.00 1.00 C ATOM 239 C GLY A 19 10.561 5.392 -11.271 1.00 15.11 C ATOM 240 O GLY A 19 10.594 5.689 -12.464 1.00 3.55 O ATOM 0 H GLY A 19 8.814 2.760 -11.994 1.00 74.32 H new ATOM 0 HA2 GLY A 19 9.522 4.247 -9.792 1.00 1.00 H new ATOM 0 HA3 GLY A 19 10.623 3.309 -10.782 1.00 1.00 H new ATOM 244 N TRP A 20 11.097 6.151 -10.321 1.00 41.14 N ATOM 245 CA TRP A 20 11.772 7.406 -10.637 1.00 70.13 C ATOM 246 C TRP A 20 13.222 7.159 -11.037 1.00 72.13 C ATOM 247 O TRP A 20 13.762 7.844 -11.906 1.00 33.14 O ATOM 248 CB TRP A 20 11.715 8.354 -9.439 1.00 14.11 C ATOM 249 CG TRP A 20 12.461 7.845 -8.243 1.00 21.21 C ATOM 250 CD1 TRP A 20 11.957 7.099 -7.217 1.00 11.51 C ATOM 251 CD2 TRP A 20 13.848 8.048 -7.948 1.00 23.32 C ATOM 252 NE1 TRP A 20 12.945 6.825 -6.302 1.00 64.21 N ATOM 253 CE2 TRP A 20 14.115 7.396 -6.729 1.00 11.41 C ATOM 254 CE3 TRP A 20 14.891 8.715 -8.598 1.00 14.43 C ATOM 255 CZ2 TRP A 20 15.380 7.393 -6.148 1.00 14.24 C ATOM 256 CZ3 TRP A 20 16.146 8.712 -8.018 1.00 44.41 C ATOM 257 CH2 TRP A 20 16.382 8.054 -6.804 1.00 14.23 C ATOM 0 H TRP A 20 11.078 5.920 -9.328 1.00 41.14 H new ATOM 0 HA TRP A 20 11.256 7.865 -11.480 1.00 70.13 H new ATOM 0 HB2 TRP A 20 12.126 9.321 -9.730 1.00 14.11 H new ATOM 0 HB3 TRP A 20 10.673 8.520 -9.165 1.00 14.11 H new ATOM 0 HD1 TRP A 20 10.931 6.772 -7.136 1.00 11.51 H new ATOM 0 HE1 TRP A 20 12.827 6.285 -5.445 1.00 64.21 H new ATOM 0 HE3 TRP A 20 14.719 9.223 -9.536 1.00 14.43 H new ATOM 0 HZ2 TRP A 20 15.564 6.887 -5.212 1.00 14.24 H new ATOM 0 HZ3 TRP A 20 16.959 9.226 -8.510 1.00 44.41 H new ATOM 0 HH2 TRP A 20 17.374 8.069 -6.378 1.00 14.23 H new ATOM 268 N PHE A 21 13.849 6.175 -10.399 1.00 14.34 N ATOM 269 CA PHE A 21 15.238 5.838 -10.689 1.00 51.11 C ATOM 270 C PHE A 21 15.323 4.622 -11.606 1.00 25.02 C ATOM 271 O PHE A 21 15.777 4.721 -12.746 1.00 54.24 O ATOM 272 CB PHE A 21 16.000 5.566 -9.391 1.00 12.53 C ATOM 273 CG PHE A 21 17.484 5.750 -9.517 1.00 22.32 C ATOM 274 CD1 PHE A 21 18.014 6.970 -9.905 1.00 33.11 C ATOM 275 CD2 PHE A 21 18.351 4.703 -9.248 1.00 74.33 C ATOM 276 CE1 PHE A 21 19.380 7.144 -10.022 1.00 72.05 C ATOM 277 CE2 PHE A 21 19.719 4.870 -9.363 1.00 24.41 C ATOM 278 CZ PHE A 21 20.233 6.091 -9.752 1.00 25.04 C ATOM 0 H PHE A 21 13.417 5.597 -9.678 1.00 14.34 H new ATOM 0 HA PHE A 21 15.693 6.687 -11.199 1.00 51.11 H new ATOM 0 HB2 PHE A 21 15.625 6.230 -8.613 1.00 12.53 H new ATOM 0 HB3 PHE A 21 15.795 4.546 -9.066 1.00 12.53 H new ATOM 0 HD1 PHE A 21 17.351 7.795 -10.119 1.00 33.11 H new ATOM 0 HD2 PHE A 21 17.954 3.745 -8.945 1.00 74.33 H new ATOM 0 HE1 PHE A 21 19.780 8.101 -10.324 1.00 72.05 H new ATOM 0 HE2 PHE A 21 20.384 4.047 -9.149 1.00 24.41 H new ATOM 0 HZ PHE A 21 21.301 6.223 -9.845 1.00 25.04 H new ATOM 288 N CYS A 22 14.880 3.476 -11.101 1.00 54.33 N ATOM 289 CA CYS A 22 14.907 2.239 -11.872 1.00 43.05 C ATOM 290 C CYS A 22 13.735 2.181 -12.849 1.00 14.13 C ATOM 291 O CYS A 22 12.821 1.373 -12.688 1.00 42.25 O ATOM 292 CB CYS A 22 14.865 1.028 -10.937 1.00 62.44 C ATOM 293 SG CYS A 22 16.038 1.125 -9.547 1.00 55.04 S ATOM 0 H CYS A 22 14.498 3.378 -10.160 1.00 54.33 H new ATOM 0 HA CYS A 22 15.835 2.217 -12.443 1.00 43.05 H new ATOM 0 HB2 CYS A 22 13.855 0.923 -10.540 1.00 62.44 H new ATOM 0 HB3 CYS A 22 15.076 0.128 -11.515 1.00 62.44 H new ATOM 299 N GLN A 23 13.769 3.046 -13.858 1.00 52.41 N ATOM 300 CA GLN A 23 12.709 3.092 -14.859 1.00 35.32 C ATOM 301 C GLN A 23 13.050 2.210 -16.053 1.00 23.43 C ATOM 302 O GLN A 23 12.711 2.533 -17.192 1.00 50.54 O ATOM 303 CB GLN A 23 12.482 4.533 -15.321 1.00 4.53 C ATOM 304 CG GLN A 23 11.122 4.756 -15.965 1.00 71.33 C ATOM 305 CD GLN A 23 10.854 6.218 -16.270 1.00 41.33 C ATOM 306 OE1 GLN A 23 10.490 6.573 -17.392 1.00 13.01 O ATOM 307 NE2 GLN A 23 11.032 7.073 -15.271 1.00 51.05 N ATOM 0 H GLN A 23 14.518 3.723 -14.004 1.00 52.41 H new ATOM 0 HA GLN A 23 11.794 2.714 -14.403 1.00 35.32 H new ATOM 0 HB2 GLN A 23 12.584 5.201 -14.466 1.00 4.53 H new ATOM 0 HB3 GLN A 23 13.261 4.805 -16.033 1.00 4.53 H new ATOM 0 HG2 GLN A 23 11.062 4.179 -16.888 1.00 71.33 H new ATOM 0 HG3 GLN A 23 10.344 4.378 -15.302 1.00 71.33 H new ATOM 0 HE21 GLN A 23 11.334 6.734 -14.358 1.00 51.05 H new ATOM 0 HE22 GLN A 23 10.866 8.069 -15.416 1.00 51.05 H new ATOM 316 N ALA A 24 13.723 1.095 -15.787 1.00 1.10 N ATOM 317 CA ALA A 24 14.108 0.165 -16.841 1.00 55.30 C ATOM 318 C ALA A 24 13.909 -1.281 -16.397 1.00 72.42 C ATOM 319 O ALA A 24 14.477 -1.716 -15.395 1.00 1.31 O ATOM 320 CB ALA A 24 15.554 0.401 -17.250 1.00 41.34 C ATOM 0 H ALA A 24 14.013 0.814 -14.850 1.00 1.10 H new ATOM 0 HA ALA A 24 13.465 0.344 -17.703 1.00 55.30 H new ATOM 0 HB1 ALA A 24 15.828 -0.300 -18.038 1.00 41.34 H new ATOM 0 HB2 ALA A 24 15.666 1.421 -17.617 1.00 41.34 H new ATOM 0 HB3 ALA A 24 16.205 0.252 -16.388 1.00 41.34 H new ATOM 326 N CYS A 25 13.101 -2.021 -17.149 1.00 73.40 N ATOM 327 CA CYS A 25 12.827 -3.417 -16.832 1.00 73.42 C ATOM 328 C CYS A 25 14.125 -4.212 -16.706 1.00 32.53 C ATOM 329 O CYS A 25 14.162 -5.258 -16.060 1.00 71.34 O ATOM 330 CB CYS A 25 11.938 -4.040 -17.911 1.00 70.14 C ATOM 331 SG CYS A 25 11.519 -5.787 -17.609 1.00 72.15 S ATOM 0 H CYS A 25 12.624 -1.677 -17.983 1.00 73.40 H new ATOM 0 HA CYS A 25 12.306 -3.451 -15.875 1.00 73.42 H new ATOM 0 HB2 CYS A 25 11.016 -3.464 -17.985 1.00 70.14 H new ATOM 0 HB3 CYS A 25 12.442 -3.959 -18.874 1.00 70.14 H new ATOM 337 N TRP A 26 15.184 -3.705 -17.325 1.00 14.03 N ATOM 338 CA TRP A 26 16.484 -4.365 -17.282 1.00 74.31 C ATOM 339 C TRP A 26 16.399 -5.772 -17.864 1.00 0.33 C ATOM 340 O TRP A 26 16.041 -6.721 -17.167 1.00 44.31 O ATOM 341 CB TRP A 26 17.000 -4.425 -15.843 1.00 14.01 C ATOM 342 CG TRP A 26 17.884 -3.272 -15.479 1.00 24.55 C ATOM 343 CD1 TRP A 26 17.601 -1.943 -15.628 1.00 43.11 C ATOM 344 CD2 TRP A 26 19.196 -3.343 -14.909 1.00 1.11 C ATOM 345 NE1 TRP A 26 18.657 -1.185 -15.185 1.00 13.52 N ATOM 346 CE2 TRP A 26 19.647 -2.019 -14.737 1.00 25.01 C ATOM 347 CE3 TRP A 26 20.031 -4.394 -14.524 1.00 63.52 C ATOM 348 CZ2 TRP A 26 20.897 -1.724 -14.200 1.00 12.14 C ATOM 349 CZ3 TRP A 26 21.271 -4.099 -13.991 1.00 42.00 C ATOM 350 CH2 TRP A 26 21.694 -2.773 -13.832 1.00 71.34 C ATOM 0 H TRP A 26 15.169 -2.839 -17.863 1.00 14.03 H new ATOM 0 HA TRP A 26 17.180 -3.783 -17.886 1.00 74.31 H new ATOM 0 HB2 TRP A 26 16.150 -4.451 -15.161 1.00 14.01 H new ATOM 0 HB3 TRP A 26 17.551 -5.355 -15.701 1.00 14.01 H new ATOM 0 HD1 TRP A 26 16.682 -1.547 -16.034 1.00 43.11 H new ATOM 0 HE1 TRP A 26 18.698 -0.166 -15.189 1.00 13.52 H new ATOM 0 HE3 TRP A 26 19.713 -5.419 -14.641 1.00 63.52 H new ATOM 0 HZ2 TRP A 26 21.226 -0.703 -14.078 1.00 12.14 H new ATOM 0 HZ3 TRP A 26 21.925 -4.904 -13.692 1.00 42.00 H new ATOM 0 HH2 TRP A 26 22.669 -2.575 -13.411 1.00 71.34 H new ATOM 361 N ASN A 27 16.730 -5.898 -19.145 1.00 74.44 N ATOM 362 CA ASN A 27 16.691 -7.191 -19.821 1.00 33.02 C ATOM 363 C ASN A 27 17.919 -8.024 -19.471 1.00 61.23 C ATOM 364 O ASN A 27 18.038 -9.177 -19.887 1.00 71.21 O ATOM 365 CB ASN A 27 16.605 -6.994 -21.336 1.00 74.21 C ATOM 366 CG ASN A 27 15.284 -6.386 -21.767 1.00 53.35 C ATOM 367 OD1 ASN A 27 15.161 -5.169 -21.893 1.00 63.13 O ATOM 368 ND2 ASN A 27 14.288 -7.235 -21.994 1.00 73.41 N ATOM 0 H ASN A 27 17.028 -5.122 -19.736 1.00 74.44 H new ATOM 0 HA ASN A 27 15.804 -7.726 -19.481 1.00 33.02 H new ATOM 0 HB2 ASN A 27 17.422 -6.350 -21.663 1.00 74.21 H new ATOM 0 HB3 ASN A 27 16.739 -7.955 -21.833 1.00 74.21 H new ATOM 0 HD21 ASN A 27 13.376 -6.885 -22.286 1.00 73.41 H new ATOM 0 HD22 ASN A 27 14.436 -8.237 -21.877 1.00 73.41 H new ATOM 375 N SER A 28 18.832 -7.434 -18.706 1.00 5.11 N ATOM 376 CA SER A 28 20.054 -8.120 -18.305 1.00 52.30 C ATOM 377 C SER A 28 19.738 -9.297 -17.386 1.00 24.40 C ATOM 378 O SER A 28 20.399 -10.334 -17.440 1.00 71.13 O ATOM 379 CB SER A 28 21.002 -7.149 -17.601 1.00 32.25 C ATOM 380 OG SER A 28 22.230 -7.777 -17.276 1.00 44.31 O ATOM 0 H SER A 28 18.748 -6.481 -18.351 1.00 5.11 H new ATOM 0 HA SER A 28 20.539 -8.502 -19.203 1.00 52.30 H new ATOM 0 HB2 SER A 28 21.189 -6.289 -18.244 1.00 32.25 H new ATOM 0 HB3 SER A 28 20.532 -6.772 -16.693 1.00 32.25 H new ATOM 0 HG SER A 28 22.818 -7.134 -16.828 1.00 44.31 H new ATOM 386 N ARG A 29 18.725 -9.127 -16.543 1.00 21.01 N ATOM 387 CA ARG A 29 18.323 -10.174 -15.612 1.00 4.34 C ATOM 388 C ARG A 29 16.807 -10.196 -15.443 1.00 14.33 C ATOM 389 O ARG A 29 16.282 -10.825 -14.523 1.00 62.12 O ATOM 390 CB ARG A 29 18.995 -9.964 -14.255 1.00 44.03 C ATOM 391 CG ARG A 29 18.927 -8.530 -13.756 1.00 31.24 C ATOM 392 CD ARG A 29 19.947 -8.273 -12.658 1.00 22.10 C ATOM 393 NE ARG A 29 20.041 -9.394 -11.726 1.00 71.22 N ATOM 394 CZ ARG A 29 19.228 -9.559 -10.689 1.00 20.31 C ATOM 395 NH1 ARG A 29 18.265 -8.680 -10.452 1.00 21.55 N ATOM 396 NH2 ARG A 29 19.378 -10.603 -9.886 1.00 60.02 N ATOM 0 H ARG A 29 18.168 -8.274 -16.486 1.00 21.01 H new ATOM 0 HA ARG A 29 18.640 -11.133 -16.022 1.00 4.34 H new ATOM 0 HB2 ARG A 29 18.524 -10.618 -13.521 1.00 44.03 H new ATOM 0 HB3 ARG A 29 20.040 -10.266 -14.326 1.00 44.03 H new ATOM 0 HG2 ARG A 29 19.104 -7.846 -14.586 1.00 31.24 H new ATOM 0 HG3 ARG A 29 17.925 -8.322 -13.380 1.00 31.24 H new ATOM 0 HD2 ARG A 29 20.924 -8.091 -13.106 1.00 22.10 H new ATOM 0 HD3 ARG A 29 19.673 -7.370 -12.113 1.00 22.10 H new ATOM 0 HE ARG A 29 20.772 -10.089 -11.880 1.00 71.22 H new ATOM 0 HH11 ARG A 29 18.147 -7.875 -11.067 1.00 21.55 H new ATOM 0 HH12 ARG A 29 17.642 -8.809 -9.655 1.00 21.55 H new ATOM 0 HH21 ARG A 29 20.119 -11.281 -10.064 1.00 60.02 H new ATOM 0 HH22 ARG A 29 18.753 -10.728 -9.090 1.00 60.02 H new ATOM 410 N LYS A 30 16.105 -9.503 -16.334 1.00 50.22 N ATOM 411 CA LYS A 30 14.650 -9.443 -16.284 1.00 5.42 C ATOM 412 C LYS A 30 14.175 -8.819 -14.976 1.00 33.02 C ATOM 413 O LYS A 30 13.010 -8.954 -14.598 1.00 0.34 O ATOM 414 CB LYS A 30 14.055 -10.844 -16.439 1.00 3.32 C ATOM 415 CG LYS A 30 14.043 -11.346 -17.873 1.00 23.01 C ATOM 416 CD LYS A 30 14.892 -12.595 -18.033 1.00 24.10 C ATOM 417 CE LYS A 30 15.319 -12.798 -19.479 1.00 3.25 C ATOM 418 NZ LYS A 30 15.589 -14.231 -19.783 1.00 4.33 N ATOM 0 H LYS A 30 16.522 -8.975 -17.100 1.00 50.22 H new ATOM 0 HA LYS A 30 14.309 -8.817 -17.109 1.00 5.42 H new ATOM 0 HB2 LYS A 30 14.624 -11.541 -15.824 1.00 3.32 H new ATOM 0 HB3 LYS A 30 13.035 -10.840 -16.056 1.00 3.32 H new ATOM 0 HG2 LYS A 30 13.018 -11.560 -18.176 1.00 23.01 H new ATOM 0 HG3 LYS A 30 14.415 -10.565 -18.536 1.00 23.01 H new ATOM 0 HD2 LYS A 30 15.775 -12.519 -17.399 1.00 24.10 H new ATOM 0 HD3 LYS A 30 14.329 -13.465 -17.693 1.00 24.10 H new ATOM 0 HE2 LYS A 30 14.539 -12.427 -20.143 1.00 3.25 H new ATOM 0 HE3 LYS A 30 16.214 -12.210 -19.679 1.00 3.25 H new ATOM 0 HZ1 LYS A 30 15.877 -14.327 -20.778 1.00 4.33 H new ATOM 0 HZ2 LYS A 30 16.351 -14.579 -19.167 1.00 4.33 H new ATOM 0 HZ3 LYS A 30 14.727 -14.789 -19.617 1.00 4.33 H new ATOM 432 N THR A 31 15.083 -8.137 -14.287 1.00 32.15 N ATOM 433 CA THR A 31 14.758 -7.491 -13.020 1.00 65.10 C ATOM 434 C THR A 31 15.004 -5.988 -13.090 1.00 52.10 C ATOM 435 O THR A 31 16.135 -5.543 -13.281 1.00 34.23 O ATOM 436 CB THR A 31 15.582 -8.083 -11.862 1.00 3.03 C ATOM 437 OG1 THR A 31 16.200 -9.307 -12.274 1.00 63.33 O ATOM 438 CG2 THR A 31 14.702 -8.338 -10.647 1.00 2.14 C ATOM 0 H THR A 31 16.051 -8.017 -14.585 1.00 32.15 H new ATOM 0 HA THR A 31 13.700 -7.673 -12.833 1.00 65.10 H new ATOM 0 HB THR A 31 16.353 -7.362 -11.589 1.00 3.03 H new ATOM 0 HG1 THR A 31 16.302 -9.899 -11.500 1.00 63.33 H new ATOM 0 HG21 THR A 31 15.306 -8.756 -9.842 1.00 2.14 H new ATOM 0 HG22 THR A 31 14.257 -7.399 -10.317 1.00 2.14 H new ATOM 0 HG23 THR A 31 13.912 -9.041 -10.911 1.00 2.14 H new ATOM 446 N CYS A 32 13.937 -5.212 -12.934 1.00 31.43 N ATOM 447 CA CYS A 32 14.037 -3.758 -12.977 1.00 0.43 C ATOM 448 C CYS A 32 15.339 -3.282 -12.337 1.00 43.01 C ATOM 449 O CYS A 32 15.793 -3.842 -11.341 1.00 21.43 O ATOM 450 CB CYS A 32 12.843 -3.122 -12.262 1.00 51.10 C ATOM 451 SG CYS A 32 11.372 -2.911 -13.315 1.00 42.14 S ATOM 0 H CYS A 32 12.993 -5.566 -12.777 1.00 31.43 H new ATOM 0 HA CYS A 32 14.033 -3.450 -14.023 1.00 0.43 H new ATOM 0 HB2 CYS A 32 12.577 -3.739 -11.404 1.00 51.10 H new ATOM 0 HB3 CYS A 32 13.142 -2.148 -11.874 1.00 51.10 H new ATOM 457 N GLY A 33 15.932 -2.245 -12.919 1.00 41.12 N ATOM 458 CA GLY A 33 17.175 -1.710 -12.393 1.00 3.42 C ATOM 459 C GLY A 33 17.386 -0.257 -12.767 1.00 21.23 C ATOM 460 O GLY A 33 16.689 0.294 -13.620 1.00 25.42 O ATOM 0 H GLY A 33 15.575 -1.765 -13.745 1.00 41.12 H new ATOM 0 HA2 GLY A 33 17.178 -1.806 -11.307 1.00 3.42 H new ATOM 0 HA3 GLY A 33 18.009 -2.303 -12.768 1.00 3.42 H new ATOM 464 N PRO A 34 18.367 0.389 -12.117 1.00 2.24 N ATOM 465 CA PRO A 34 18.688 1.798 -12.370 1.00 41.42 C ATOM 466 C PRO A 34 19.322 2.011 -13.741 1.00 50.42 C ATOM 467 O PRO A 34 19.806 1.066 -14.365 1.00 23.23 O ATOM 468 CB PRO A 34 19.688 2.136 -11.262 1.00 14.54 C ATOM 469 CG PRO A 34 20.309 0.831 -10.898 1.00 23.01 C ATOM 470 CD PRO A 34 19.235 -0.205 -11.089 1.00 32.15 C ATOM 0 HA PRO A 34 17.797 2.426 -12.368 1.00 41.42 H new ATOM 0 HB2 PRO A 34 20.437 2.847 -11.609 1.00 14.54 H new ATOM 0 HB3 PRO A 34 19.190 2.590 -10.405 1.00 14.54 H new ATOM 0 HG2 PRO A 34 21.172 0.620 -11.529 1.00 23.01 H new ATOM 0 HG3 PRO A 34 20.663 0.841 -9.867 1.00 23.01 H new ATOM 0 HD2 PRO A 34 19.650 -1.158 -11.416 1.00 32.15 H new ATOM 0 HD3 PRO A 34 18.691 -0.395 -10.164 1.00 32.15 H new ATOM 478 N PHE A 35 19.315 3.256 -14.204 1.00 33.11 N ATOM 479 CA PHE A 35 19.889 3.592 -15.502 1.00 33.55 C ATOM 480 C PHE A 35 21.381 3.884 -15.376 1.00 22.54 C ATOM 481 O PHE A 35 21.791 4.776 -14.633 1.00 62.35 O ATOM 482 CB PHE A 35 19.169 4.802 -16.102 1.00 12.32 C ATOM 483 CG PHE A 35 18.919 5.903 -15.112 1.00 64.30 C ATOM 484 CD1 PHE A 35 17.705 5.998 -14.453 1.00 52.11 C ATOM 485 CD2 PHE A 35 19.899 6.845 -14.842 1.00 1.33 C ATOM 486 CE1 PHE A 35 17.471 7.010 -13.541 1.00 54.13 C ATOM 487 CE2 PHE A 35 19.671 7.860 -13.931 1.00 44.25 C ATOM 488 CZ PHE A 35 18.456 7.942 -13.281 1.00 32.44 C ATOM 0 H PHE A 35 18.918 4.049 -13.700 1.00 33.11 H new ATOM 0 HA PHE A 35 19.759 2.736 -16.164 1.00 33.55 H new ATOM 0 HB2 PHE A 35 19.762 5.195 -16.928 1.00 12.32 H new ATOM 0 HB3 PHE A 35 18.216 4.477 -16.520 1.00 12.32 H new ATOM 0 HD1 PHE A 35 16.931 5.272 -14.654 1.00 52.11 H new ATOM 0 HD2 PHE A 35 20.851 6.786 -15.349 1.00 1.33 H new ATOM 0 HE1 PHE A 35 16.520 7.072 -13.033 1.00 54.13 H new ATOM 0 HE2 PHE A 35 20.443 8.588 -13.728 1.00 44.25 H new ATOM 0 HZ PHE A 35 18.276 8.734 -12.570 1.00 32.44 H new ATOM 498 N VAL A 36 22.190 3.126 -16.111 1.00 13.31 N ATOM 499 CA VAL A 36 23.636 3.303 -16.082 1.00 64.14 C ATOM 500 C VAL A 36 24.220 3.279 -17.492 1.00 55.03 C ATOM 501 O VAL A 36 23.660 2.659 -18.395 1.00 44.12 O ATOM 502 CB VAL A 36 24.320 2.211 -15.238 1.00 53.54 C ATOM 503 CG1 VAL A 36 25.826 2.421 -15.209 1.00 11.12 C ATOM 504 CG2 VAL A 36 23.748 2.192 -13.828 1.00 61.32 C ATOM 0 H VAL A 36 21.868 2.384 -16.733 1.00 13.31 H new ATOM 0 HA VAL A 36 23.826 4.275 -15.627 1.00 64.14 H new ATOM 0 HB VAL A 36 24.123 1.243 -15.699 1.00 53.54 H new ATOM 0 HG11 VAL A 36 26.291 1.640 -14.608 1.00 11.12 H new ATOM 0 HG12 VAL A 36 26.219 2.379 -16.225 1.00 11.12 H new ATOM 0 HG13 VAL A 36 26.049 3.395 -14.773 1.00 11.12 H new ATOM 0 HG21 VAL A 36 24.242 1.415 -13.245 1.00 61.32 H new ATOM 0 HG22 VAL A 36 23.913 3.160 -13.355 1.00 61.32 H new ATOM 0 HG23 VAL A 36 22.678 1.987 -13.872 1.00 61.32 H new TER 514 VAL A 36