USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 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 Single : A 1 GLN : amide:sc= -0.0108 X(o=-0.011,f=-0.12) USER MOD Single : A 1 GLN N :NH3+ -171:sc= 0 (180deg=-0.0193) USER MOD Single : A 5 THR OG1 : rot -110:sc= -1.06 USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.119 (180deg=-0.531) USER MOD Single : A 11 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.0049) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.433 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -57:sc= 0.441 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 23 GLN : amide:sc= 0.324 X(o=0.32,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.692 K(o=-0.69,f=-0.0039) USER MOD Single : A 28 SER OG : rot 156:sc= 0.81 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.836 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 13.923 8.848 -2.019 1.00 1.00 N ATOM 2 CA GLN A 1 14.379 7.806 -2.930 1.00 65.33 C ATOM 3 C GLN A 1 13.579 6.522 -2.733 1.00 72.15 C ATOM 4 O GLN A 1 13.987 5.634 -1.983 1.00 65.40 O ATOM 5 CB GLN A 1 15.869 7.530 -2.720 1.00 44.02 C ATOM 6 CG GLN A 1 16.771 8.638 -3.239 1.00 61.11 C ATOM 7 CD GLN A 1 17.876 8.995 -2.265 1.00 12.40 C ATOM 8 OE1 GLN A 1 18.460 8.121 -1.622 1.00 14.34 O ATOM 9 NE2 GLN A 1 18.170 10.285 -2.150 1.00 71.43 N ATOM 0 H1 GLN A 1 14.372 9.751 -2.272 1.00 1.00 H new ATOM 0 H2 GLN A 1 12.890 8.943 -2.090 1.00 1.00 H new ATOM 0 H3 GLN A 1 14.181 8.594 -1.044 1.00 1.00 H new ATOM 0 HA GLN A 1 14.223 8.157 -3.950 1.00 65.33 H new ATOM 0 HB2 GLN A 1 16.057 7.388 -1.656 1.00 44.02 H new ATOM 0 HB3 GLN A 1 16.131 6.596 -3.218 1.00 44.02 H new ATOM 0 HG2 GLN A 1 17.213 8.328 -4.186 1.00 61.11 H new ATOM 0 HG3 GLN A 1 16.171 9.525 -3.442 1.00 61.11 H new ATOM 0 HE21 GLN A 1 17.661 10.975 -2.702 1.00 71.43 H new ATOM 0 HE22 GLN A 1 18.905 10.585 -1.510 1.00 71.43 H new ATOM 18 N ASP A 2 12.439 6.431 -3.408 1.00 64.41 N ATOM 19 CA ASP A 2 11.582 5.256 -3.307 1.00 44.35 C ATOM 20 C ASP A 2 11.918 4.244 -4.399 1.00 51.45 C ATOM 21 O ASP A 2 12.551 3.221 -4.138 1.00 31.44 O ATOM 22 CB ASP A 2 10.111 5.661 -3.407 1.00 73.23 C ATOM 23 CG ASP A 2 9.535 6.074 -2.067 1.00 14.44 C ATOM 24 OD1 ASP A 2 9.496 7.291 -1.786 1.00 23.53 O ATOM 25 OD2 ASP A 2 9.118 5.182 -1.299 1.00 21.12 O ATOM 0 H ASP A 2 12.087 7.157 -4.031 1.00 64.41 H new ATOM 0 HA ASP A 2 11.758 4.791 -2.337 1.00 44.35 H new ATOM 0 HB2 ASP A 2 10.011 6.486 -4.113 1.00 73.23 H new ATOM 0 HB3 ASP A 2 9.533 4.828 -3.807 1.00 73.23 H new ATOM 30 N ASP A 3 11.488 4.536 -5.622 1.00 43.43 N ATOM 31 CA ASP A 3 11.742 3.651 -6.752 1.00 42.05 C ATOM 32 C ASP A 3 11.580 2.189 -6.347 1.00 72.25 C ATOM 33 O ASP A 3 12.531 1.407 -6.359 1.00 52.53 O ATOM 34 CB ASP A 3 13.149 3.887 -7.305 1.00 40.40 C ATOM 35 CG ASP A 3 14.218 3.766 -6.238 1.00 20.44 C ATOM 36 OD1 ASP A 3 14.440 4.754 -5.507 1.00 74.20 O ATOM 37 OD2 ASP A 3 14.832 2.684 -6.134 1.00 75.53 O ATOM 0 H ASP A 3 10.962 5.378 -5.855 1.00 43.43 H new ATOM 0 HA ASP A 3 11.011 3.876 -7.529 1.00 42.05 H new ATOM 0 HB2 ASP A 3 13.349 3.168 -8.099 1.00 40.40 H new ATOM 0 HB3 ASP A 3 13.198 4.879 -7.754 1.00 40.40 H new ATOM 41 N PRO A 4 10.347 1.811 -5.978 1.00 73.13 N ATOM 42 CA PRO A 4 10.033 0.440 -5.561 1.00 3.03 C ATOM 43 C PRO A 4 10.096 -0.547 -6.720 1.00 22.15 C ATOM 44 O PRO A 4 10.155 -1.760 -6.515 1.00 12.35 O ATOM 45 CB PRO A 4 8.602 0.552 -5.030 1.00 20.25 C ATOM 46 CG PRO A 4 8.026 1.732 -5.736 1.00 51.32 C ATOM 47 CD PRO A 4 9.168 2.690 -5.939 1.00 3.31 C ATOM 0 HA PRO A 4 10.746 0.062 -4.828 1.00 3.03 H new ATOM 0 HB2 PRO A 4 8.030 -0.352 -5.239 1.00 20.25 H new ATOM 0 HB3 PRO A 4 8.591 0.693 -3.949 1.00 20.25 H new ATOM 0 HG2 PRO A 4 7.587 1.440 -6.690 1.00 51.32 H new ATOM 0 HG3 PRO A 4 7.232 2.190 -5.147 1.00 51.32 H new ATOM 0 HD2 PRO A 4 9.058 3.256 -6.864 1.00 3.31 H new ATOM 0 HD3 PRO A 4 9.234 3.415 -5.128 1.00 3.31 H new ATOM 55 N THR A 5 10.081 -0.021 -7.942 1.00 53.52 N ATOM 56 CA THR A 5 10.137 -0.858 -9.134 1.00 31.34 C ATOM 57 C THR A 5 11.426 -1.668 -9.179 1.00 14.12 C ATOM 58 O THR A 5 11.447 -2.793 -9.679 1.00 24.20 O ATOM 59 CB THR A 5 10.030 -0.013 -10.417 1.00 24.21 C ATOM 60 OG1 THR A 5 9.813 1.363 -10.083 1.00 13.32 O ATOM 61 CG2 THR A 5 8.896 -0.510 -11.300 1.00 64.32 C ATOM 0 H THR A 5 10.031 0.980 -8.131 1.00 53.52 H new ATOM 0 HA THR A 5 9.287 -1.538 -9.082 1.00 31.34 H new ATOM 0 HB THR A 5 10.966 -0.109 -10.966 1.00 24.21 H new ATOM 0 HG1 THR A 5 8.900 1.620 -10.331 1.00 13.32 H new ATOM 0 HG21 THR A 5 8.840 0.102 -12.200 1.00 64.32 H new ATOM 0 HG22 THR A 5 9.080 -1.548 -11.578 1.00 64.32 H new ATOM 0 HG23 THR A 5 7.954 -0.441 -10.756 1.00 64.32 H new ATOM 69 N CYS A 6 12.500 -1.093 -8.650 1.00 24.41 N ATOM 70 CA CYS A 6 13.795 -1.762 -8.629 1.00 70.43 C ATOM 71 C CYS A 6 13.677 -3.157 -8.024 1.00 0.22 C ATOM 72 O CYS A 6 13.062 -3.340 -6.972 1.00 22.43 O ATOM 73 CB CYS A 6 14.808 -0.934 -7.835 1.00 14.12 C ATOM 74 SG CYS A 6 16.361 -0.602 -8.727 1.00 4.21 S ATOM 0 H CYS A 6 12.499 -0.164 -8.229 1.00 24.41 H new ATOM 0 HA CYS A 6 14.142 -1.859 -9.658 1.00 70.43 H new ATOM 0 HB2 CYS A 6 14.349 0.016 -7.561 1.00 14.12 H new ATOM 0 HB3 CYS A 6 15.039 -1.456 -6.907 1.00 14.12 H new ATOM 79 N GLY A 7 14.269 -4.141 -8.694 1.00 63.22 N ATOM 80 CA GLY A 7 14.218 -5.507 -8.208 1.00 31.12 C ATOM 81 C GLY A 7 12.964 -6.233 -8.652 1.00 41.40 C ATOM 82 O GLY A 7 12.806 -7.427 -8.394 1.00 43.40 O ATOM 0 H GLY A 7 14.784 -4.016 -9.566 1.00 63.22 H new ATOM 0 HA2 GLY A 7 15.094 -6.049 -8.565 1.00 31.12 H new ATOM 0 HA3 GLY A 7 14.266 -5.504 -7.119 1.00 31.12 H new ATOM 86 N LYS A 8 12.068 -5.513 -9.317 1.00 44.01 N ATOM 87 CA LYS A 8 10.821 -6.096 -9.799 1.00 13.52 C ATOM 88 C LYS A 8 11.039 -6.842 -11.110 1.00 65.50 C ATOM 89 O LYS A 8 11.515 -6.282 -12.099 1.00 42.11 O ATOM 90 CB LYS A 8 9.765 -5.005 -9.988 1.00 71.34 C ATOM 91 CG LYS A 8 8.411 -5.539 -10.423 1.00 14.14 C ATOM 92 CD LYS A 8 8.018 -5.012 -11.793 1.00 1.31 C ATOM 93 CE LYS A 8 6.519 -4.764 -11.885 1.00 70.24 C ATOM 94 NZ LYS A 8 6.076 -3.689 -10.956 1.00 42.11 N ATOM 0 H LYS A 8 12.182 -4.523 -9.535 1.00 44.01 H new ATOM 0 HA LYS A 8 10.469 -6.808 -9.053 1.00 13.52 H new ATOM 0 HB2 LYS A 8 9.647 -4.459 -9.052 1.00 71.34 H new ATOM 0 HB3 LYS A 8 10.121 -4.291 -10.731 1.00 71.34 H new ATOM 0 HG2 LYS A 8 8.439 -6.628 -10.445 1.00 14.14 H new ATOM 0 HG3 LYS A 8 7.654 -5.254 -9.692 1.00 14.14 H new ATOM 0 HD2 LYS A 8 8.555 -4.085 -11.995 1.00 1.31 H new ATOM 0 HD3 LYS A 8 8.317 -5.727 -12.559 1.00 1.31 H new ATOM 0 HE2 LYS A 8 6.258 -4.490 -12.907 1.00 70.24 H new ATOM 0 HE3 LYS A 8 5.984 -5.685 -11.655 1.00 70.24 H new ATOM 0 HZ1 LYS A 8 5.230 -3.224 -11.342 1.00 42.11 H new ATOM 0 HZ2 LYS A 8 5.851 -4.102 -10.029 1.00 42.11 H new ATOM 0 HZ3 LYS A 8 6.837 -2.988 -10.848 1.00 42.11 H new ATOM 108 N PRO A 9 10.683 -8.134 -11.123 1.00 62.34 N ATOM 109 CA PRO A 9 10.829 -8.984 -12.310 1.00 0.31 C ATOM 110 C PRO A 9 9.854 -8.603 -13.419 1.00 3.25 C ATOM 111 O PRO A 9 8.707 -8.240 -13.154 1.00 5.03 O ATOM 112 CB PRO A 9 10.516 -10.387 -11.782 1.00 13.13 C ATOM 113 CG PRO A 9 9.646 -10.160 -10.594 1.00 23.13 C ATOM 114 CD PRO A 9 10.110 -8.867 -9.981 1.00 24.22 C ATOM 0 HA PRO A 9 11.819 -8.893 -12.758 1.00 0.31 H new ATOM 0 HB2 PRO A 9 10.008 -10.989 -12.535 1.00 13.13 H new ATOM 0 HB3 PRO A 9 11.427 -10.920 -11.509 1.00 13.13 H new ATOM 0 HG2 PRO A 9 8.597 -10.100 -10.884 1.00 23.13 H new ATOM 0 HG3 PRO A 9 9.733 -10.982 -9.884 1.00 23.13 H new ATOM 0 HD2 PRO A 9 9.285 -8.320 -9.525 1.00 24.22 H new ATOM 0 HD3 PRO A 9 10.851 -9.036 -9.199 1.00 24.22 H new ATOM 122 N CYS A 10 10.316 -8.688 -14.661 1.00 21.11 N ATOM 123 CA CYS A 10 9.486 -8.352 -15.812 1.00 51.23 C ATOM 124 C CYS A 10 10.172 -8.755 -17.114 1.00 21.22 C ATOM 125 O CYS A 10 11.352 -9.102 -17.125 1.00 53.24 O ATOM 126 CB CYS A 10 9.180 -6.854 -15.826 1.00 3.34 C ATOM 127 SG CYS A 10 10.657 -5.792 -15.739 1.00 73.32 S ATOM 0 H CYS A 10 11.262 -8.987 -14.897 1.00 21.11 H new ATOM 0 HA CYS A 10 8.551 -8.906 -15.728 1.00 51.23 H new ATOM 0 HB2 CYS A 10 8.627 -6.616 -16.735 1.00 3.34 H new ATOM 0 HB3 CYS A 10 8.527 -6.620 -14.985 1.00 3.34 H new ATOM 132 N ASN A 11 9.424 -8.705 -18.211 1.00 4.22 N ATOM 133 CA ASN A 11 9.960 -9.065 -19.520 1.00 11.04 C ATOM 134 C ASN A 11 9.688 -7.961 -20.539 1.00 44.14 C ATOM 135 O ASN A 11 10.093 -8.060 -21.699 1.00 1.30 O ATOM 136 CB ASN A 11 9.347 -10.382 -20.000 1.00 74.01 C ATOM 137 CG ASN A 11 10.309 -11.546 -19.872 1.00 32.12 C ATOM 138 OD1 ASN A 11 10.019 -12.534 -19.196 1.00 22.32 O ATOM 139 ND2 ASN A 11 11.462 -11.436 -20.521 1.00 21.20 N ATOM 0 H ASN A 11 8.445 -8.419 -18.220 1.00 4.22 H new ATOM 0 HA ASN A 11 11.039 -9.189 -19.424 1.00 11.04 H new ATOM 0 HB2 ASN A 11 8.447 -10.593 -19.423 1.00 74.01 H new ATOM 0 HB3 ASN A 11 9.041 -10.279 -21.041 1.00 74.01 H new ATOM 0 HD21 ASN A 11 12.149 -12.188 -20.471 1.00 21.20 H new ATOM 0 HD22 ASN A 11 11.661 -10.599 -21.069 1.00 21.20 H new ATOM 146 N THR A 12 9.002 -6.913 -20.100 1.00 1.33 N ATOM 147 CA THR A 12 8.677 -5.792 -20.973 1.00 4.12 C ATOM 148 C THR A 12 9.017 -4.461 -20.312 1.00 54.21 C ATOM 149 O THR A 12 9.209 -4.393 -19.098 1.00 2.24 O ATOM 150 CB THR A 12 7.184 -5.795 -21.357 1.00 33.20 C ATOM 151 OG1 THR A 12 6.797 -4.497 -21.824 1.00 44.22 O ATOM 152 CG2 THR A 12 6.321 -6.191 -20.170 1.00 50.10 C ATOM 0 H THR A 12 8.660 -6.816 -19.144 1.00 1.33 H new ATOM 0 HA THR A 12 9.278 -5.909 -21.875 1.00 4.12 H new ATOM 0 HB THR A 12 7.037 -6.526 -22.152 1.00 33.20 H new ATOM 0 HG1 THR A 12 5.848 -4.507 -22.068 1.00 44.22 H new ATOM 0 HG21 THR A 12 5.272 -6.186 -20.465 1.00 50.10 H new ATOM 0 HG22 THR A 12 6.599 -7.190 -19.835 1.00 50.10 H new ATOM 0 HG23 THR A 12 6.473 -5.481 -19.357 1.00 50.10 H new ATOM 160 N MET A 13 9.090 -3.407 -21.117 1.00 0.33 N ATOM 161 CA MET A 13 9.405 -2.077 -20.608 1.00 53.13 C ATOM 162 C MET A 13 8.155 -1.389 -20.072 1.00 24.43 C ATOM 163 O MET A 13 8.084 -0.160 -20.022 1.00 52.45 O ATOM 164 CB MET A 13 10.040 -1.224 -21.707 1.00 21.40 C ATOM 165 CG MET A 13 11.160 -1.931 -22.456 1.00 54.11 C ATOM 166 SD MET A 13 11.856 -0.923 -23.778 1.00 21.24 S ATOM 167 CE MET A 13 11.681 -2.031 -25.175 1.00 23.13 C ATOM 0 H MET A 13 8.935 -3.447 -22.124 1.00 0.33 H new ATOM 0 HA MET A 13 10.115 -2.188 -19.789 1.00 53.13 H new ATOM 0 HB2 MET A 13 9.268 -0.929 -22.418 1.00 21.40 H new ATOM 0 HB3 MET A 13 10.432 -0.308 -21.264 1.00 21.40 H new ATOM 0 HG2 MET A 13 11.950 -2.198 -21.754 1.00 54.11 H new ATOM 0 HG3 MET A 13 10.780 -2.862 -22.876 1.00 54.11 H new ATOM 0 HE1 MET A 13 12.069 -1.549 -26.072 1.00 23.13 H new ATOM 0 HE2 MET A 13 12.240 -2.947 -24.985 1.00 23.13 H new ATOM 0 HE3 MET A 13 10.628 -2.272 -25.319 1.00 23.13 H new ATOM 177 N ASP A 14 7.169 -2.188 -19.676 1.00 75.51 N ATOM 178 CA ASP A 14 5.921 -1.654 -19.143 1.00 1.32 C ATOM 179 C ASP A 14 5.828 -1.887 -17.639 1.00 54.42 C ATOM 180 O ASP A 14 5.050 -1.232 -16.946 1.00 32.33 O ATOM 181 CB ASP A 14 4.725 -2.299 -19.846 1.00 60.02 C ATOM 182 CG ASP A 14 4.405 -1.634 -21.170 1.00 1.23 C ATOM 183 OD1 ASP A 14 4.431 -2.331 -22.207 1.00 2.13 O ATOM 184 OD2 ASP A 14 4.126 -0.417 -21.170 1.00 31.23 O ATOM 0 H ASP A 14 7.210 -3.206 -19.714 1.00 75.51 H new ATOM 0 HA ASP A 14 5.906 -0.580 -19.327 1.00 1.32 H new ATOM 0 HB2 ASP A 14 4.933 -3.356 -20.014 1.00 60.02 H new ATOM 0 HB3 ASP A 14 3.852 -2.245 -19.195 1.00 60.02 H new ATOM 189 N ASP A 15 6.627 -2.826 -17.140 1.00 22.21 N ATOM 190 CA ASP A 15 6.635 -3.144 -15.717 1.00 51.34 C ATOM 191 C ASP A 15 7.675 -2.309 -14.979 1.00 11.13 C ATOM 192 O ASP A 15 8.055 -2.626 -13.852 1.00 71.14 O ATOM 193 CB ASP A 15 6.917 -4.634 -15.509 1.00 64.32 C ATOM 194 CG ASP A 15 5.650 -5.442 -15.314 1.00 40.21 C ATOM 195 OD1 ASP A 15 4.717 -4.933 -14.658 1.00 23.22 O ATOM 196 OD2 ASP A 15 5.590 -6.584 -15.816 1.00 70.54 O ATOM 0 H ASP A 15 7.276 -3.379 -17.700 1.00 22.21 H new ATOM 0 HA ASP A 15 5.652 -2.907 -15.311 1.00 51.34 H new ATOM 0 HB2 ASP A 15 7.462 -5.021 -16.370 1.00 64.32 H new ATOM 0 HB3 ASP A 15 7.562 -4.761 -14.640 1.00 64.32 H new ATOM 201 N CYS A 16 8.132 -1.239 -15.622 1.00 53.24 N ATOM 202 CA CYS A 16 9.130 -0.358 -15.027 1.00 11.44 C ATOM 203 C CYS A 16 8.888 1.092 -15.439 1.00 53.24 C ATOM 204 O CYS A 16 9.761 1.946 -15.278 1.00 2.41 O ATOM 205 CB CYS A 16 10.537 -0.791 -15.445 1.00 15.24 C ATOM 206 SG CYS A 16 11.652 -1.143 -14.048 1.00 33.14 S ATOM 0 H CYS A 16 7.827 -0.961 -16.555 1.00 53.24 H new ATOM 0 HA CYS A 16 9.043 -0.429 -13.943 1.00 11.44 H new ATOM 0 HB2 CYS A 16 10.461 -1.682 -16.069 1.00 15.24 H new ATOM 0 HB3 CYS A 16 10.979 -0.007 -16.060 1.00 15.24 H new ATOM 212 N SER A 17 7.699 1.360 -15.968 1.00 40.14 N ATOM 213 CA SER A 17 7.344 2.706 -16.405 1.00 4.00 C ATOM 214 C SER A 17 6.678 3.485 -15.276 1.00 35.03 C ATOM 215 O SER A 17 5.659 4.144 -15.478 1.00 71.10 O ATOM 216 CB SER A 17 6.409 2.641 -17.614 1.00 62.05 C ATOM 217 OG SER A 17 6.188 3.931 -18.157 1.00 54.10 O ATOM 0 H SER A 17 6.966 0.664 -16.105 1.00 40.14 H new ATOM 0 HA SER A 17 8.260 3.223 -16.689 1.00 4.00 H new ATOM 0 HB2 SER A 17 6.839 1.991 -18.376 1.00 62.05 H new ATOM 0 HB3 SER A 17 5.457 2.199 -17.318 1.00 62.05 H new ATOM 0 HG SER A 17 5.818 4.518 -17.465 1.00 54.10 H new ATOM 223 N ASN A 18 7.264 3.406 -14.084 1.00 62.31 N ATOM 224 CA ASN A 18 6.729 4.105 -12.921 1.00 43.41 C ATOM 225 C ASN A 18 7.855 4.615 -12.027 1.00 4.12 C ATOM 226 O ASN A 18 7.860 5.777 -11.622 1.00 71.42 O ATOM 227 CB ASN A 18 5.808 3.178 -12.123 1.00 72.34 C ATOM 228 CG ASN A 18 4.570 3.889 -11.614 1.00 25.42 C ATOM 229 OD1 ASN A 18 4.661 4.952 -10.998 1.00 23.22 O ATOM 230 ND2 ASN A 18 3.406 3.306 -11.870 1.00 1.42 N ATOM 0 H ASN A 18 8.109 2.865 -13.899 1.00 62.31 H new ATOM 0 HA ASN A 18 6.155 4.961 -13.275 1.00 43.41 H new ATOM 0 HB2 ASN A 18 5.509 2.339 -12.751 1.00 72.34 H new ATOM 0 HB3 ASN A 18 6.358 2.763 -11.278 1.00 72.34 H new ATOM 0 HD21 ASN A 18 2.538 3.738 -11.553 1.00 1.42 H new ATOM 0 HD22 ASN A 18 3.379 2.425 -12.384 1.00 1.42 H new ATOM 237 N GLY A 19 8.807 3.738 -11.724 1.00 25.04 N ATOM 238 CA GLY A 19 9.925 4.120 -10.882 1.00 12.13 C ATOM 239 C GLY A 19 10.601 5.391 -11.355 1.00 24.02 C ATOM 240 O GLY A 19 10.621 5.683 -12.552 1.00 33.20 O ATOM 0 H GLY A 19 8.824 2.770 -12.046 1.00 25.04 H new ATOM 0 HA2 GLY A 19 9.575 4.258 -9.859 1.00 12.13 H new ATOM 0 HA3 GLY A 19 10.654 3.310 -10.863 1.00 12.13 H new ATOM 244 N TRP A 20 11.154 6.150 -10.416 1.00 14.22 N ATOM 245 CA TRP A 20 11.832 7.399 -10.743 1.00 71.45 C ATOM 246 C TRP A 20 13.286 7.144 -11.126 1.00 72.44 C ATOM 247 O TRP A 20 13.830 7.804 -12.011 1.00 31.33 O ATOM 248 CB TRP A 20 11.765 8.365 -9.560 1.00 34.14 C ATOM 249 CG TRP A 20 12.481 7.864 -8.342 1.00 40.30 C ATOM 250 CD1 TRP A 20 11.952 7.118 -7.329 1.00 63.10 C ATOM 251 CD2 TRP A 20 13.857 8.076 -8.010 1.00 72.43 C ATOM 252 NE1 TRP A 20 12.915 6.852 -6.387 1.00 41.24 N ATOM 253 CE2 TRP A 20 14.094 7.428 -6.782 1.00 55.32 C ATOM 254 CE3 TRP A 20 14.914 8.747 -8.630 1.00 24.53 C ATOM 255 CZ2 TRP A 20 15.342 7.435 -6.165 1.00 31.14 C ATOM 256 CZ3 TRP A 20 16.152 8.753 -8.019 1.00 34.23 C ATOM 257 CH2 TRP A 20 16.358 8.101 -6.795 1.00 4.20 C ATOM 0 H TRP A 20 11.146 5.922 -9.422 1.00 14.22 H new ATOM 0 HA TRP A 20 11.324 7.847 -11.597 1.00 71.45 H new ATOM 0 HB2 TRP A 20 12.194 9.322 -9.857 1.00 34.14 H new ATOM 0 HB3 TRP A 20 10.720 8.548 -9.309 1.00 34.14 H new ATOM 0 HD1 TRP A 20 10.926 6.785 -7.276 1.00 63.10 H new ATOM 0 HE1 TRP A 20 12.775 6.313 -5.532 1.00 41.24 H new ATOM 0 HE3 TRP A 20 14.765 9.253 -9.572 1.00 24.53 H new ATOM 0 HZ2 TRP A 20 15.503 6.933 -5.223 1.00 31.14 H new ATOM 0 HZ3 TRP A 20 16.975 9.268 -8.492 1.00 34.23 H new ATOM 0 HH2 TRP A 20 17.337 8.125 -6.341 1.00 4.20 H new ATOM 268 N PHE A 21 13.911 6.183 -10.452 1.00 23.35 N ATOM 269 CA PHE A 21 15.304 5.843 -10.722 1.00 45.31 C ATOM 270 C PHE A 21 15.397 4.609 -11.616 1.00 71.43 C ATOM 271 O PHE A 21 15.970 4.659 -12.705 1.00 21.12 O ATOM 272 CB PHE A 21 16.053 5.595 -9.412 1.00 24.24 C ATOM 273 CG PHE A 21 17.539 5.777 -9.528 1.00 12.22 C ATOM 274 CD1 PHE A 21 18.401 4.719 -9.288 1.00 13.13 C ATOM 275 CD2 PHE A 21 18.074 7.007 -9.877 1.00 75.42 C ATOM 276 CE1 PHE A 21 19.769 4.883 -9.394 1.00 41.12 C ATOM 277 CE2 PHE A 21 19.442 7.176 -9.985 1.00 21.34 C ATOM 278 CZ PHE A 21 20.291 6.113 -9.742 1.00 1.43 C ATOM 0 H PHE A 21 13.476 5.627 -9.716 1.00 23.35 H new ATOM 0 HA PHE A 21 15.764 6.683 -11.242 1.00 45.31 H new ATOM 0 HB2 PHE A 21 15.670 6.274 -8.650 1.00 24.24 H new ATOM 0 HB3 PHE A 21 15.845 4.581 -9.070 1.00 24.24 H new ATOM 0 HD1 PHE A 21 17.999 3.755 -9.015 1.00 13.13 H new ATOM 0 HD2 PHE A 21 17.416 7.842 -10.067 1.00 75.42 H new ATOM 0 HE1 PHE A 21 20.429 4.050 -9.205 1.00 41.12 H new ATOM 0 HE2 PHE A 21 19.847 8.139 -10.259 1.00 21.34 H new ATOM 0 HZ PHE A 21 21.360 6.244 -9.824 1.00 1.43 H new ATOM 288 N CYS A 22 14.833 3.502 -11.147 1.00 45.34 N ATOM 289 CA CYS A 22 14.853 2.253 -11.901 1.00 2.43 C ATOM 290 C CYS A 22 13.678 2.186 -12.872 1.00 73.01 C ATOM 291 O CYS A 22 12.774 1.368 -12.711 1.00 1.20 O ATOM 292 CB CYS A 22 14.811 1.057 -10.948 1.00 3.42 C ATOM 293 SG CYS A 22 15.969 1.180 -9.547 1.00 24.23 S ATOM 0 H CYS A 22 14.356 3.443 -10.247 1.00 45.34 H new ATOM 0 HA CYS A 22 15.779 2.218 -12.475 1.00 2.43 H new ATOM 0 HB2 CYS A 22 13.798 0.951 -10.560 1.00 3.42 H new ATOM 0 HB3 CYS A 22 15.033 0.150 -11.510 1.00 3.42 H new ATOM 299 N GLN A 23 13.701 3.051 -13.882 1.00 35.23 N ATOM 300 CA GLN A 23 12.638 3.090 -14.879 1.00 50.42 C ATOM 301 C GLN A 23 12.979 2.203 -16.071 1.00 52.44 C ATOM 302 O GLN A 23 12.628 2.514 -17.210 1.00 13.43 O ATOM 303 CB GLN A 23 12.401 4.526 -15.347 1.00 42.35 C ATOM 304 CG GLN A 23 11.048 4.735 -16.010 1.00 71.44 C ATOM 305 CD GLN A 23 10.778 6.190 -16.338 1.00 14.51 C ATOM 306 OE1 GLN A 23 10.614 6.556 -17.501 1.00 22.20 O ATOM 307 NE2 GLN A 23 10.729 7.029 -15.309 1.00 44.51 N ATOM 0 H GLN A 23 14.444 3.734 -14.031 1.00 35.23 H new ATOM 0 HA GLN A 23 11.726 2.712 -14.417 1.00 50.42 H new ATOM 0 HB2 GLN A 23 12.485 5.196 -14.492 1.00 42.35 H new ATOM 0 HB3 GLN A 23 13.187 4.805 -16.049 1.00 42.35 H new ATOM 0 HG2 GLN A 23 11.001 4.145 -16.926 1.00 71.44 H new ATOM 0 HG3 GLN A 23 10.263 4.363 -15.351 1.00 71.44 H new ATOM 0 HE21 GLN A 23 10.871 6.682 -14.361 1.00 44.51 H new ATOM 0 HE22 GLN A 23 10.549 8.020 -15.467 1.00 44.51 H new ATOM 316 N ALA A 24 13.665 1.096 -15.804 1.00 61.12 N ATOM 317 CA ALA A 24 14.052 0.164 -16.854 1.00 24.40 C ATOM 318 C ALA A 24 13.859 -1.281 -16.405 1.00 30.42 C ATOM 319 O ALA A 24 14.389 -1.697 -15.374 1.00 33.04 O ATOM 320 CB ALA A 24 15.497 0.401 -17.267 1.00 71.52 C ATOM 0 H ALA A 24 13.964 0.823 -14.868 1.00 61.12 H new ATOM 0 HA ALA A 24 13.407 0.339 -17.715 1.00 24.40 H new ATOM 0 HB1 ALA A 24 15.771 -0.303 -18.052 1.00 71.52 H new ATOM 0 HB2 ALA A 24 15.607 1.420 -17.639 1.00 71.52 H new ATOM 0 HB3 ALA A 24 16.150 0.257 -16.406 1.00 71.52 H new ATOM 326 N CYS A 25 13.099 -2.042 -17.185 1.00 51.35 N ATOM 327 CA CYS A 25 12.835 -3.439 -16.867 1.00 41.05 C ATOM 328 C CYS A 25 14.138 -4.222 -16.735 1.00 55.43 C ATOM 329 O CYS A 25 14.174 -5.287 -16.116 1.00 32.31 O ATOM 330 CB CYS A 25 11.954 -4.072 -17.945 1.00 44.14 C ATOM 331 SG CYS A 25 11.514 -5.811 -17.622 1.00 31.51 S ATOM 0 H CYS A 25 12.655 -1.714 -18.043 1.00 51.35 H new ATOM 0 HA CYS A 25 12.311 -3.475 -15.912 1.00 41.05 H new ATOM 0 HB2 CYS A 25 11.038 -3.488 -18.039 1.00 44.14 H new ATOM 0 HB3 CYS A 25 12.471 -4.011 -18.903 1.00 44.14 H new ATOM 337 N TRP A 26 15.204 -3.689 -17.319 1.00 44.43 N ATOM 338 CA TRP A 26 16.509 -4.338 -17.268 1.00 24.23 C ATOM 339 C TRP A 26 16.440 -5.749 -17.843 1.00 24.14 C ATOM 340 O TRP A 26 16.105 -6.701 -17.138 1.00 21.44 O ATOM 341 CB TRP A 26 17.020 -4.386 -15.827 1.00 63.45 C ATOM 342 CG TRP A 26 17.871 -3.209 -15.460 1.00 34.11 C ATOM 343 CD1 TRP A 26 17.537 -1.887 -15.571 1.00 42.34 C ATOM 344 CD2 TRP A 26 19.199 -3.243 -14.923 1.00 42.21 C ATOM 345 NE1 TRP A 26 18.576 -1.101 -15.136 1.00 45.45 N ATOM 346 CE2 TRP A 26 19.606 -1.908 -14.732 1.00 42.03 C ATOM 347 CE3 TRP A 26 20.080 -4.272 -14.584 1.00 70.44 C ATOM 348 CZ2 TRP A 26 20.858 -1.579 -14.220 1.00 14.21 C ATOM 349 CZ3 TRP A 26 21.323 -3.943 -14.074 1.00 61.00 C ATOM 350 CH2 TRP A 26 21.702 -2.607 -13.895 1.00 21.15 C ATOM 0 H TRP A 26 15.191 -2.809 -17.834 1.00 44.43 H new ATOM 0 HA TRP A 26 17.202 -3.754 -17.874 1.00 24.23 H new ATOM 0 HB2 TRP A 26 16.168 -4.435 -15.148 1.00 63.45 H new ATOM 0 HB3 TRP A 26 17.596 -5.300 -15.683 1.00 63.45 H new ATOM 0 HD1 TRP A 26 16.595 -1.516 -15.946 1.00 42.34 H new ATOM 0 HE1 TRP A 26 18.580 -0.081 -15.117 1.00 45.45 H new ATOM 0 HE3 TRP A 26 19.796 -5.305 -14.718 1.00 70.44 H new ATOM 0 HZ2 TRP A 26 21.153 -0.549 -14.084 1.00 14.21 H new ATOM 0 HZ3 TRP A 26 22.013 -4.730 -13.809 1.00 61.00 H new ATOM 0 HH2 TRP A 26 22.679 -2.383 -13.493 1.00 21.15 H new ATOM 361 N ASN A 27 16.757 -5.876 -19.127 1.00 31.33 N ATOM 362 CA ASN A 27 16.731 -7.171 -19.796 1.00 52.12 C ATOM 363 C ASN A 27 17.963 -7.996 -19.436 1.00 24.03 C ATOM 364 O ASN A 27 18.088 -9.153 -19.837 1.00 33.32 O ATOM 365 CB ASN A 27 16.654 -6.985 -21.313 1.00 25.21 C ATOM 366 CG ASN A 27 15.284 -6.520 -21.770 1.00 21.24 C ATOM 367 OD1 ASN A 27 14.598 -7.217 -22.517 1.00 52.40 O ATOM 368 ND2 ASN A 27 14.880 -5.339 -21.320 1.00 34.43 N ATOM 0 H ASN A 27 17.035 -5.098 -19.725 1.00 31.33 H new ATOM 0 HA ASN A 27 15.845 -7.707 -19.457 1.00 52.12 H new ATOM 0 HB2 ASN A 27 17.404 -6.259 -21.626 1.00 25.21 H new ATOM 0 HB3 ASN A 27 16.898 -7.927 -21.805 1.00 25.21 H new ATOM 0 HD21 ASN A 27 13.967 -4.975 -21.592 1.00 34.43 H new ATOM 0 HD22 ASN A 27 15.483 -4.795 -20.702 1.00 34.43 H new ATOM 375 N SER A 28 18.870 -7.392 -18.676 1.00 53.12 N ATOM 376 CA SER A 28 20.095 -8.068 -18.264 1.00 31.51 C ATOM 377 C SER A 28 19.782 -9.251 -17.354 1.00 73.04 C ATOM 378 O SER A 28 20.458 -10.278 -17.399 1.00 50.34 O ATOM 379 CB SER A 28 21.026 -7.089 -17.546 1.00 54.14 C ATOM 380 OG SER A 28 20.291 -6.051 -16.921 1.00 74.04 O ATOM 0 H SER A 28 18.780 -6.436 -18.333 1.00 53.12 H new ATOM 0 HA SER A 28 20.593 -8.442 -19.158 1.00 31.51 H new ATOM 0 HB2 SER A 28 21.614 -7.623 -16.799 1.00 54.14 H new ATOM 0 HB3 SER A 28 21.730 -6.661 -18.260 1.00 54.14 H new ATOM 0 HG SER A 28 20.816 -5.677 -16.183 1.00 74.04 H new ATOM 386 N ARG A 29 18.752 -9.099 -16.529 1.00 14.15 N ATOM 387 CA ARG A 29 18.348 -10.153 -15.606 1.00 21.22 C ATOM 388 C ARG A 29 16.831 -10.185 -15.446 1.00 45.13 C ATOM 389 O ARG A 29 16.306 -10.822 -14.532 1.00 4.03 O ATOM 390 CB ARG A 29 19.011 -9.949 -14.243 1.00 22.23 C ATOM 391 CG ARG A 29 18.905 -8.526 -13.720 1.00 22.23 C ATOM 392 CD ARG A 29 19.854 -8.286 -12.557 1.00 70.20 C ATOM 393 NE ARG A 29 21.253 -8.380 -12.964 1.00 72.02 N ATOM 394 CZ ARG A 29 22.266 -7.963 -12.213 1.00 41.23 C ATOM 395 NH1 ARG A 29 22.037 -7.426 -11.022 1.00 62.15 N ATOM 396 NH2 ARG A 29 23.513 -8.082 -12.652 1.00 44.44 N ATOM 0 H ARG A 29 18.181 -8.255 -16.481 1.00 14.15 H new ATOM 0 HA ARG A 29 18.672 -11.107 -16.021 1.00 21.22 H new ATOM 0 HB2 ARG A 29 18.555 -10.627 -13.522 1.00 22.23 H new ATOM 0 HB3 ARG A 29 20.064 -10.223 -14.316 1.00 22.23 H new ATOM 0 HG2 ARG A 29 19.129 -7.825 -14.524 1.00 22.23 H new ATOM 0 HG3 ARG A 29 17.881 -8.330 -13.402 1.00 22.23 H new ATOM 0 HD2 ARG A 29 19.665 -7.300 -12.133 1.00 70.20 H new ATOM 0 HD3 ARG A 29 19.655 -9.014 -11.771 1.00 70.20 H new ATOM 0 HE ARG A 29 21.464 -8.788 -13.875 1.00 72.02 H new ATOM 0 HH11 ARG A 29 21.081 -7.332 -10.680 1.00 62.15 H new ATOM 0 HH12 ARG A 29 22.817 -7.107 -10.448 1.00 62.15 H new ATOM 0 HH21 ARG A 29 23.694 -8.494 -13.567 1.00 44.44 H new ATOM 0 HH22 ARG A 29 24.290 -7.761 -12.074 1.00 44.44 H new ATOM 410 N LYS A 30 16.133 -9.495 -16.340 1.00 22.23 N ATOM 411 CA LYS A 30 14.676 -9.443 -16.301 1.00 75.35 C ATOM 412 C LYS A 30 14.189 -8.824 -14.993 1.00 43.34 C ATOM 413 O LYS A 30 13.021 -8.959 -14.629 1.00 73.35 O ATOM 414 CB LYS A 30 14.091 -10.848 -16.461 1.00 24.11 C ATOM 415 CG LYS A 30 14.112 -11.355 -17.893 1.00 63.53 C ATOM 416 CD LYS A 30 14.873 -12.664 -18.010 1.00 12.21 C ATOM 417 CE LYS A 30 16.318 -12.434 -18.427 1.00 25.10 C ATOM 418 NZ LYS A 30 17.116 -13.691 -18.382 1.00 14.24 N ATOM 0 H LYS A 30 16.553 -8.963 -17.102 1.00 22.23 H new ATOM 0 HA LYS A 30 14.337 -8.818 -17.127 1.00 75.35 H new ATOM 0 HB2 LYS A 30 14.651 -11.540 -15.831 1.00 24.11 H new ATOM 0 HB3 LYS A 30 13.063 -10.848 -16.099 1.00 24.11 H new ATOM 0 HG2 LYS A 30 13.090 -11.495 -18.245 1.00 63.53 H new ATOM 0 HG3 LYS A 30 14.572 -10.607 -18.538 1.00 63.53 H new ATOM 0 HD2 LYS A 30 14.848 -13.187 -17.054 1.00 12.21 H new ATOM 0 HD3 LYS A 30 14.381 -13.308 -18.739 1.00 12.21 H new ATOM 0 HE2 LYS A 30 16.344 -12.024 -19.437 1.00 25.10 H new ATOM 0 HE3 LYS A 30 16.772 -11.692 -17.770 1.00 25.10 H new ATOM 0 HZ1 LYS A 30 18.094 -13.492 -18.673 1.00 14.24 H new ATOM 0 HZ2 LYS A 30 17.113 -14.070 -17.413 1.00 14.24 H new ATOM 0 HZ3 LYS A 30 16.698 -14.391 -19.028 1.00 14.24 H new ATOM 432 N THR A 31 15.092 -8.145 -14.293 1.00 23.13 N ATOM 433 CA THR A 31 14.754 -7.506 -13.028 1.00 13.00 C ATOM 434 C THR A 31 14.995 -6.002 -13.090 1.00 13.04 C ATOM 435 O THR A 31 16.127 -5.552 -13.276 1.00 44.42 O ATOM 436 CB THR A 31 15.570 -8.099 -11.864 1.00 21.22 C ATOM 437 OG1 THR A 31 16.178 -9.330 -12.269 1.00 54.55 O ATOM 438 CG2 THR A 31 14.686 -8.339 -10.650 1.00 42.50 C ATOM 0 H THR A 31 16.063 -8.024 -14.581 1.00 23.13 H new ATOM 0 HA THR A 31 13.695 -7.694 -12.852 1.00 13.00 H new ATOM 0 HB THR A 31 16.346 -7.383 -11.592 1.00 21.22 H new ATOM 0 HG1 THR A 31 16.696 -9.700 -11.524 1.00 54.55 H new ATOM 0 HG21 THR A 31 15.285 -8.758 -9.841 1.00 42.50 H new ATOM 0 HG22 THR A 31 14.249 -7.395 -10.326 1.00 42.50 H new ATOM 0 HG23 THR A 31 13.890 -9.037 -10.911 1.00 42.50 H new ATOM 446 N CYS A 32 13.927 -5.228 -12.931 1.00 11.42 N ATOM 447 CA CYS A 32 14.023 -3.775 -12.968 1.00 11.51 C ATOM 448 C CYS A 32 15.311 -3.296 -12.302 1.00 44.54 C ATOM 449 O CYS A 32 15.732 -3.840 -11.282 1.00 74.03 O ATOM 450 CB CYS A 32 12.813 -3.145 -12.274 1.00 11.20 C ATOM 451 SG CYS A 32 11.360 -2.943 -13.353 1.00 1.42 S ATOM 0 H CYS A 32 12.984 -5.584 -12.775 1.00 11.42 H new ATOM 0 HA CYS A 32 14.038 -3.464 -14.013 1.00 11.51 H new ATOM 0 HB2 CYS A 32 12.535 -3.763 -11.420 1.00 11.20 H new ATOM 0 HB3 CYS A 32 13.100 -2.169 -11.882 1.00 11.20 H new ATOM 457 N GLY A 33 15.930 -2.276 -12.888 1.00 45.45 N ATOM 458 CA GLY A 33 17.162 -1.742 -12.338 1.00 61.03 C ATOM 459 C GLY A 33 17.340 -0.267 -12.638 1.00 74.34 C ATOM 460 O GLY A 33 16.608 0.319 -13.437 1.00 42.22 O ATOM 0 H GLY A 33 15.600 -1.810 -13.733 1.00 45.45 H new ATOM 0 HA2 GLY A 33 17.170 -1.893 -11.259 1.00 61.03 H new ATOM 0 HA3 GLY A 33 18.008 -2.297 -12.744 1.00 61.03 H new ATOM 464 N PRO A 34 18.332 0.359 -11.988 1.00 55.33 N ATOM 465 CA PRO A 34 18.626 1.782 -12.172 1.00 44.34 C ATOM 466 C PRO A 34 19.210 2.079 -13.549 1.00 20.33 C ATOM 467 O PRO A 34 19.659 1.175 -14.252 1.00 42.03 O ATOM 468 CB PRO A 34 19.657 2.076 -11.078 1.00 64.34 C ATOM 469 CG PRO A 34 20.308 0.764 -10.810 1.00 42.41 C ATOM 470 CD PRO A 34 19.245 -0.278 -11.022 1.00 1.14 C ATOM 0 HA PRO A 34 17.728 2.396 -12.106 1.00 44.34 H new ATOM 0 HB2 PRO A 34 20.384 2.819 -11.408 1.00 64.34 H new ATOM 0 HB3 PRO A 34 19.181 2.472 -10.181 1.00 64.34 H new ATOM 0 HG2 PRO A 34 21.152 0.603 -11.481 1.00 42.41 H new ATOM 0 HG3 PRO A 34 20.698 0.722 -9.793 1.00 42.41 H new ATOM 0 HD2 PRO A 34 19.663 -1.205 -11.415 1.00 1.14 H new ATOM 0 HD3 PRO A 34 18.735 -0.528 -10.091 1.00 1.14 H new ATOM 478 N PHE A 35 19.199 3.354 -13.928 1.00 73.21 N ATOM 479 CA PHE A 35 19.727 3.770 -15.222 1.00 22.13 C ATOM 480 C PHE A 35 21.061 4.493 -15.058 1.00 33.01 C ATOM 481 O PHE A 35 21.649 4.496 -13.976 1.00 72.45 O ATOM 482 CB PHE A 35 18.726 4.681 -15.936 1.00 42.20 C ATOM 483 CG PHE A 35 18.238 4.126 -17.243 1.00 0.24 C ATOM 484 CD1 PHE A 35 16.886 4.114 -17.543 1.00 44.12 C ATOM 485 CD2 PHE A 35 19.131 3.615 -18.171 1.00 34.01 C ATOM 486 CE1 PHE A 35 16.432 3.604 -18.746 1.00 40.01 C ATOM 487 CE2 PHE A 35 18.684 3.103 -19.374 1.00 2.20 C ATOM 488 CZ PHE A 35 17.333 3.097 -19.663 1.00 43.21 C ATOM 0 H PHE A 35 18.831 4.115 -13.358 1.00 73.21 H new ATOM 0 HA PHE A 35 19.889 2.876 -15.824 1.00 22.13 H new ATOM 0 HB2 PHE A 35 17.872 4.852 -15.281 1.00 42.20 H new ATOM 0 HB3 PHE A 35 19.191 5.651 -16.113 1.00 42.20 H new ATOM 0 HD1 PHE A 35 16.178 4.508 -16.829 1.00 44.12 H new ATOM 0 HD2 PHE A 35 20.188 3.617 -17.952 1.00 34.01 H new ATOM 0 HE1 PHE A 35 15.375 3.602 -18.968 1.00 40.01 H new ATOM 0 HE2 PHE A 35 19.391 2.707 -20.088 1.00 2.20 H new ATOM 0 HZ PHE A 35 16.982 2.697 -20.603 1.00 43.21 H new ATOM 498 N VAL A 36 21.533 5.106 -16.138 1.00 44.42 N ATOM 499 CA VAL A 36 22.797 5.832 -16.115 1.00 11.24 C ATOM 500 C VAL A 36 22.786 6.983 -17.115 1.00 52.03 C ATOM 501 O VAL A 36 21.727 7.411 -17.575 1.00 34.22 O ATOM 502 CB VAL A 36 23.984 4.904 -16.430 1.00 31.53 C ATOM 503 CG1 VAL A 36 24.321 4.041 -15.224 1.00 73.43 C ATOM 504 CG2 VAL A 36 23.678 4.040 -17.645 1.00 1.44 C ATOM 0 H VAL A 36 21.059 5.114 -17.041 1.00 44.42 H new ATOM 0 HA VAL A 36 22.916 6.230 -15.107 1.00 11.24 H new ATOM 0 HB VAL A 36 24.853 5.520 -16.661 1.00 31.53 H new ATOM 0 HG11 VAL A 36 25.162 3.391 -15.465 1.00 73.43 H new ATOM 0 HG12 VAL A 36 24.586 4.680 -14.382 1.00 73.43 H new ATOM 0 HG13 VAL A 36 23.457 3.432 -14.959 1.00 73.43 H new ATOM 0 HG21 VAL A 36 24.528 3.390 -17.853 1.00 1.44 H new ATOM 0 HG22 VAL A 36 22.796 3.431 -17.446 1.00 1.44 H new ATOM 0 HG23 VAL A 36 23.490 4.679 -18.508 1.00 1.44 H new TER 514 VAL A 36