USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 170 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 2 GLN : amide:sc=-0.00115 X(o=-0.0011,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.599) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0522 K(o=-0.052,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.119 1.699 -3.111 1.00 0.00 N ATOM 2 CA PRO A 1 10.042 1.539 -2.120 1.00 0.00 C ATOM 3 C PRO A 1 10.321 2.352 -0.811 1.00 0.00 C ATOM 4 O PRO A 1 11.379 2.173 -0.192 1.00 0.00 O ATOM 5 CB PRO A 1 9.902 0.074 -1.733 1.00 0.00 C ATOM 6 CG PRO A 1 11.337 -0.425 -1.970 1.00 0.00 C ATOM 7 CD PRO A 1 11.750 0.268 -3.272 1.00 0.00 C ATOM 0 H2 PRO A 1 11.814 2.374 -2.793 1.00 0.00 H new ATOM 0 H3 PRO A 1 10.754 2.042 -3.999 1.00 0.00 H new ATOM 0 HA PRO A 1 9.130 1.913 -2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 1 9.587 -0.051 -0.697 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.175 -0.450 -2.353 1.00 0.00 H new ATOM 0 HG2 PRO A 1 11.997 -0.155 -1.145 1.00 0.00 H new ATOM 0 HG3 PRO A 1 11.373 -1.510 -2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 1 12.834 0.312 -3.382 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.362 -0.250 -4.149 1.00 0.00 H new ATOM 16 N GLN A 2 9.230 2.897 -0.236 1.00 0.00 N ATOM 17 CA GLN A 2 9.091 3.157 1.227 1.00 0.00 C ATOM 18 C GLN A 2 8.381 1.912 1.851 1.00 0.00 C ATOM 19 O GLN A 2 7.172 1.916 2.124 1.00 0.00 O ATOM 20 CB GLN A 2 8.331 4.496 1.491 1.00 0.00 C ATOM 21 CG GLN A 2 9.082 5.818 1.214 1.00 0.00 C ATOM 22 CD GLN A 2 8.239 7.046 1.574 1.00 0.00 C ATOM 23 OE1 GLN A 2 8.150 7.428 2.740 1.00 0.00 O ATOM 24 NE2 GLN A 2 7.607 7.688 0.602 1.00 0.00 N ATOM 0 H GLN A 2 8.408 3.175 -0.772 1.00 0.00 H new ATOM 0 HA GLN A 2 10.064 3.287 1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.425 4.492 0.885 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.016 4.502 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.009 5.835 1.787 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.357 5.864 0.160 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.688 7.362 -0.361 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.040 8.508 0.817 1.00 0.00 H new ATOM 33 N ASN A 3 9.160 0.813 2.061 1.00 0.00 N ATOM 34 CA ASN A 3 8.720 -0.469 2.711 1.00 0.00 C ATOM 35 C ASN A 3 7.858 -1.316 1.730 1.00 0.00 C ATOM 36 O ASN A 3 6.690 -0.980 1.502 1.00 0.00 O ATOM 37 CB ASN A 3 8.057 -0.401 4.125 1.00 0.00 C ATOM 38 CG ASN A 3 8.952 0.180 5.231 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.714 -0.544 5.870 1.00 0.00 O ATOM 40 ND2 ASN A 3 8.883 1.479 5.480 1.00 0.00 N ATOM 0 H ASN A 3 10.139 0.788 1.777 1.00 0.00 H new ATOM 0 HA ASN A 3 9.670 -0.957 2.930 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.151 0.201 4.057 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.751 -1.406 4.416 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.466 1.890 6.209 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.247 2.068 4.943 1.00 0.00 H new ATOM 47 N ALA A 4 8.439 -2.404 1.154 1.00 0.00 N ATOM 48 CA ALA A 4 7.723 -3.461 0.366 1.00 0.00 C ATOM 49 C ALA A 4 7.117 -2.961 -0.986 1.00 0.00 C ATOM 50 O ALA A 4 5.914 -2.693 -1.085 1.00 0.00 O ATOM 51 CB ALA A 4 6.783 -4.377 1.190 1.00 0.00 C ATOM 0 H ALA A 4 9.441 -2.580 1.223 1.00 0.00 H new ATOM 0 HA ALA A 4 8.526 -4.134 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.314 -5.106 0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.360 -4.898 1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.012 -3.772 1.668 1.00 0.00 H new ATOM 57 N LYS A 5 7.984 -2.814 -2.020 1.00 0.00 N ATOM 58 CA LYS A 5 7.631 -2.449 -3.427 1.00 0.00 C ATOM 59 C LYS A 5 7.500 -0.903 -3.590 1.00 0.00 C ATOM 60 O LYS A 5 8.492 -0.307 -4.027 1.00 0.00 O ATOM 61 CB LYS A 5 6.560 -3.339 -4.191 1.00 0.00 C ATOM 62 CG LYS A 5 7.093 -4.349 -5.244 1.00 0.00 C ATOM 63 CD LYS A 5 6.044 -5.067 -6.134 1.00 0.00 C ATOM 64 CE LYS A 5 5.401 -4.279 -7.306 1.00 0.00 C ATOM 65 NZ LYS A 5 4.320 -3.381 -6.856 1.00 0.00 N ATOM 0 H LYS A 5 8.987 -2.950 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 5 8.495 -2.758 -4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.992 -3.897 -3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.860 -2.669 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.786 -3.820 -5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.669 -5.111 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.517 -5.955 -6.552 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.239 -5.411 -5.485 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.169 -3.693 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.004 -4.982 -8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.492 -3.498 -7.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.058 -3.616 -5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.647 -2.395 -6.899 1.00 0.00 H new ATOM 79 N LEU A 6 6.324 -0.268 -3.321 1.00 0.00 N ATOM 80 CA LEU A 6 6.047 1.137 -3.734 1.00 0.00 C ATOM 81 C LEU A 6 5.939 1.972 -2.423 1.00 0.00 C ATOM 82 O LEU A 6 6.999 2.415 -1.974 1.00 0.00 O ATOM 83 CB LEU A 6 4.960 1.261 -4.868 1.00 0.00 C ATOM 84 CG LEU A 6 5.056 0.473 -6.235 1.00 0.00 C ATOM 85 CD1 LEU A 6 3.728 0.562 -7.026 1.00 0.00 C ATOM 86 CD2 LEU A 6 6.231 0.911 -7.153 1.00 0.00 C ATOM 0 H LEU A 6 5.553 -0.708 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 6 6.857 1.600 -4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.007 0.984 -4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.897 2.319 -5.123 1.00 0.00 H new ATOM 0 HG LEU A 6 5.256 -0.558 -5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.824 0.011 -7.961 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.921 0.132 -6.432 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.502 1.606 -7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.219 0.318 -8.067 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.123 1.966 -7.404 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.176 0.757 -6.633 1.00 0.00 H new ATOM 98 N LYS A 7 4.742 2.221 -1.828 1.00 0.00 N ATOM 99 CA LYS A 7 4.589 2.982 -0.553 1.00 0.00 C ATOM 100 C LYS A 7 3.710 2.092 0.374 1.00 0.00 C ATOM 101 O LYS A 7 2.474 2.141 0.305 1.00 0.00 O ATOM 102 CB LYS A 7 3.995 4.406 -0.790 1.00 0.00 C ATOM 103 CG LYS A 7 4.936 5.473 -1.409 1.00 0.00 C ATOM 104 CD LYS A 7 4.268 6.847 -1.635 1.00 0.00 C ATOM 105 CE LYS A 7 5.208 7.891 -2.258 1.00 0.00 C ATOM 106 NZ LYS A 7 4.503 9.170 -2.441 1.00 0.00 N ATOM 0 H LYS A 7 3.855 1.901 -2.217 1.00 0.00 H new ATOM 0 HA LYS A 7 5.553 3.176 -0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.125 4.305 -1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.637 4.786 0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.799 5.603 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.311 5.102 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.401 6.718 -2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.900 7.224 -0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.077 8.036 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.577 7.531 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.150 9.866 -2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.687 9.030 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.172 9.519 -1.519 1.00 0.00 H new ATOM 120 N ILE A 8 4.345 1.253 1.240 1.00 0.00 N ATOM 121 CA ILE A 8 3.683 0.505 2.382 1.00 0.00 C ATOM 122 C ILE A 8 2.858 -0.691 1.762 1.00 0.00 C ATOM 123 O ILE A 8 1.637 -0.569 1.612 1.00 0.00 O ATOM 124 CB ILE A 8 2.943 1.365 3.526 1.00 0.00 C ATOM 125 CG1 ILE A 8 3.735 2.636 4.060 1.00 0.00 C ATOM 126 CG2 ILE A 8 2.455 0.489 4.735 1.00 0.00 C ATOM 127 CD1 ILE A 8 2.934 3.869 4.543 1.00 0.00 C ATOM 0 H ILE A 8 5.345 1.065 1.175 1.00 0.00 H new ATOM 0 HA ILE A 8 4.478 0.112 3.016 1.00 0.00 H new ATOM 0 HB ILE A 8 2.075 1.757 2.995 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.365 2.308 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.401 2.967 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.965 1.126 5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.750 -0.262 4.379 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.311 -0.005 5.195 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.625 4.645 4.874 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.325 4.251 3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.288 3.581 5.372 1.00 0.00 H new ATOM 139 N LYS A 9 3.529 -1.829 1.421 1.00 0.00 N ATOM 140 CA LYS A 9 2.903 -3.104 0.928 1.00 0.00 C ATOM 141 C LYS A 9 2.288 -2.908 -0.492 1.00 0.00 C ATOM 142 O LYS A 9 1.129 -2.494 -0.628 1.00 0.00 O ATOM 143 CB LYS A 9 1.908 -3.890 1.844 1.00 0.00 C ATOM 144 CG LYS A 9 2.396 -4.377 3.228 1.00 0.00 C ATOM 145 CD LYS A 9 1.313 -5.147 4.027 1.00 0.00 C ATOM 146 CE LYS A 9 1.734 -5.642 5.426 1.00 0.00 C ATOM 147 NZ LYS A 9 2.546 -6.877 5.404 1.00 0.00 N ATOM 0 H LYS A 9 4.545 -1.892 1.481 1.00 0.00 H new ATOM 0 HA LYS A 9 3.768 -3.768 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.037 -3.255 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.567 -4.763 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.264 -5.022 3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.725 -3.518 3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.442 -4.501 4.138 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.997 -6.008 3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.300 -4.855 5.924 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.839 -5.818 6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.791 -7.149 6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.002 -7.642 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.417 -6.710 4.861 1.00 0.00 H new ATOM 161 N ARG A 10 3.087 -3.189 -1.556 1.00 0.00 N ATOM 162 CA ARG A 10 2.629 -3.280 -2.994 1.00 0.00 C ATOM 163 C ARG A 10 2.177 -1.835 -3.513 1.00 0.00 C ATOM 164 O ARG A 10 3.075 -1.002 -3.328 1.00 0.00 O ATOM 165 CB ARG A 10 1.773 -4.579 -3.239 1.00 0.00 C ATOM 166 CG ARG A 10 2.521 -5.945 -3.283 1.00 0.00 C ATOM 167 CD ARG A 10 1.691 -7.178 -3.702 1.00 0.00 C ATOM 168 NE ARG A 10 1.429 -7.225 -5.174 1.00 0.00 N ATOM 169 CZ ARG A 10 0.239 -7.023 -5.796 1.00 0.00 C ATOM 170 NH1 ARG A 10 -0.945 -6.839 -5.195 1.00 0.00 N ATOM 171 NH2 ARG A 10 0.251 -7.007 -7.116 1.00 0.00 N ATOM 0 H ARG A 10 4.086 -3.364 -1.451 1.00 0.00 H new ATOM 0 HA ARG A 10 3.424 -3.490 -3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.018 -4.636 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.242 -4.457 -4.183 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.361 -5.851 -3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.939 -6.136 -2.294 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.217 -8.084 -3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.741 -7.170 -3.168 1.00 0.00 H new ATOM 0 HE ARG A 10 2.228 -7.430 -5.773 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.006 -6.843 -4.177 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.785 -6.695 -5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.127 -7.143 -7.620 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.616 -6.859 -7.632 1.00 0.00 H new ATOM 185 N PRO A 11 0.971 -1.367 -4.043 1.00 0.00 N ATOM 186 CA PRO A 11 0.663 0.102 -4.156 1.00 0.00 C ATOM 187 C PRO A 11 0.502 0.845 -2.770 1.00 0.00 C ATOM 188 O PRO A 11 1.125 0.408 -1.796 1.00 0.00 O ATOM 189 CB PRO A 11 -0.488 0.169 -5.193 1.00 0.00 C ATOM 190 CG PRO A 11 -0.397 -1.113 -5.991 1.00 0.00 C ATOM 191 CD PRO A 11 0.065 -2.120 -4.954 1.00 0.00 C ATOM 0 HA PRO A 11 1.494 0.703 -4.524 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.456 0.254 -4.699 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.382 1.040 -5.839 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.358 -1.390 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.311 -1.027 -6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.781 -2.538 -4.408 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.586 -2.955 -5.423 1.00 0.00 H new ATOM 199 N VAL A 12 -0.236 1.987 -2.692 1.00 0.00 N ATOM 200 CA VAL A 12 -0.211 2.985 -1.572 1.00 0.00 C ATOM 201 C VAL A 12 -1.053 2.377 -0.401 1.00 0.00 C ATOM 202 O VAL A 12 -2.272 2.279 -0.526 1.00 0.00 O ATOM 203 CB VAL A 12 -0.690 4.439 -2.004 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.593 5.519 -0.877 1.00 0.00 C ATOM 205 CG2 VAL A 12 0.005 5.046 -3.267 1.00 0.00 C ATOM 0 H VAL A 12 -0.889 2.252 -3.430 1.00 0.00 H new ATOM 0 HA VAL A 12 0.816 3.152 -1.248 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.732 4.227 -2.242 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.940 6.478 -1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.214 5.220 -0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.443 5.612 -0.551 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.402 6.038 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.078 5.122 -3.090 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.176 4.401 -4.127 1.00 0.00 H new ATOM 215 N LYS A 13 -0.421 1.995 0.732 1.00 0.00 N ATOM 216 CA LYS A 13 -1.113 1.717 2.048 1.00 0.00 C ATOM 217 C LYS A 13 -2.017 0.432 1.988 1.00 0.00 C ATOM 218 O LYS A 13 -3.251 0.508 1.912 1.00 0.00 O ATOM 219 CB LYS A 13 -1.856 2.929 2.730 1.00 0.00 C ATOM 220 CG LYS A 13 -1.017 4.185 3.093 1.00 0.00 C ATOM 221 CD LYS A 13 -1.759 5.352 3.802 1.00 0.00 C ATOM 222 CE LYS A 13 -2.573 6.344 2.934 1.00 0.00 C ATOM 223 NZ LYS A 13 -1.741 7.313 2.193 1.00 0.00 N ATOM 0 H LYS A 13 0.590 1.865 0.778 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.278 1.525 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.660 3.245 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.323 2.563 3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.194 3.868 3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.575 4.573 2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.439 4.917 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.018 5.927 4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.176 5.779 2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.265 6.890 3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.354 7.942 1.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.184 7.878 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.098 6.802 1.555 1.00 0.00 H new ATOM 237 N VAL A 14 -1.373 -0.767 2.010 1.00 0.00 N ATOM 238 CA VAL A 14 -2.033 -2.125 2.121 1.00 0.00 C ATOM 239 C VAL A 14 -2.706 -2.445 0.730 1.00 0.00 C ATOM 240 O VAL A 14 -3.923 -2.275 0.596 1.00 0.00 O ATOM 241 CB VAL A 14 -2.893 -2.462 3.430 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.407 -3.931 3.539 1.00 0.00 C ATOM 243 CG2 VAL A 14 -2.209 -2.098 4.782 1.00 0.00 C ATOM 0 H VAL A 14 -0.357 -0.832 1.950 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.244 -2.849 2.327 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.747 -1.804 3.271 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.976 -4.050 4.461 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.047 -4.157 2.686 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.558 -4.614 3.547 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.870 -2.364 5.607 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.272 -2.647 4.875 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.006 -1.027 4.810 1.00 0.00 H new ATOM 253 N GLN A 15 -1.916 -2.917 -0.278 1.00 0.00 N ATOM 254 CA GLN A 15 -2.409 -3.432 -1.606 1.00 0.00 C ATOM 255 C GLN A 15 -2.799 -2.195 -2.564 1.00 0.00 C ATOM 256 O GLN A 15 -1.977 -1.268 -2.549 1.00 0.00 O ATOM 257 CB GLN A 15 -3.365 -4.696 -1.542 1.00 0.00 C ATOM 258 CG GLN A 15 -2.990 -5.967 -0.752 1.00 0.00 C ATOM 259 CD GLN A 15 -1.827 -6.778 -1.346 1.00 0.00 C ATOM 260 OE1 GLN A 15 -0.661 -6.503 -1.066 1.00 0.00 O ATOM 261 NE2 GLN A 15 -2.108 -7.779 -2.168 1.00 0.00 N ATOM 0 H GLN A 15 -0.900 -2.954 -0.196 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.588 -3.927 -2.125 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.318 -4.349 -1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.544 -5.007 -2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.731 -5.681 0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.868 -6.610 -0.689 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.079 -7.997 -2.393 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.354 -8.331 -2.576 1.00 0.00 H new ATOM 270 N PRO A 16 -3.979 -2.035 -3.296 1.00 0.00 N ATOM 271 CA PRO A 16 -4.473 -0.680 -3.734 1.00 0.00 C ATOM 272 C PRO A 16 -4.884 0.297 -2.570 1.00 0.00 C ATOM 273 O PRO A 16 -4.668 -0.031 -1.398 1.00 0.00 O ATOM 274 CB PRO A 16 -5.638 -1.079 -4.680 1.00 0.00 C ATOM 275 CG PRO A 16 -5.121 -2.270 -5.456 1.00 0.00 C ATOM 276 CD PRO A 16 -4.288 -2.993 -4.410 1.00 0.00 C ATOM 0 HA PRO A 16 -3.701 -0.075 -4.209 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.535 -1.335 -4.116 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.904 -0.259 -5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.931 -2.893 -5.834 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.523 -1.968 -6.316 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.830 -3.857 -4.026 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.365 -3.367 -4.854 1.00 0.00 H new ATOM 284 N ILE A 17 -5.345 1.543 -2.886 1.00 0.00 N ATOM 285 CA ILE A 17 -5.021 2.788 -2.108 1.00 0.00 C ATOM 286 C ILE A 17 -5.917 2.773 -0.815 1.00 0.00 C ATOM 287 O ILE A 17 -7.120 3.012 -0.955 1.00 0.00 O ATOM 288 CB ILE A 17 -5.109 4.105 -3.015 1.00 0.00 C ATOM 289 CG1 ILE A 17 -4.179 4.112 -4.312 1.00 0.00 C ATOM 290 CG2 ILE A 17 -4.857 5.423 -2.196 1.00 0.00 C ATOM 291 CD1 ILE A 17 -4.601 4.934 -5.555 1.00 0.00 C ATOM 0 H ILE A 17 -5.952 1.717 -3.687 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.981 2.807 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.139 4.079 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.195 4.467 -4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.058 3.077 -4.632 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.929 6.284 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.605 5.510 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.863 5.390 -1.751 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.851 4.821 -6.338 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.563 4.574 -5.920 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.686 5.986 -5.284 1.00 0.00 H new ATOM 303 N ALA A 18 -5.329 2.544 0.395 1.00 0.00 N ATOM 304 CA ALA A 18 -6.066 2.709 1.692 1.00 0.00 C ATOM 305 C ALA A 18 -7.073 1.574 2.026 1.00 0.00 C ATOM 306 O ALA A 18 -8.287 1.786 2.008 1.00 0.00 O ATOM 307 CB ALA A 18 -7.283 3.646 1.778 1.00 0.00 C ATOM 0 H ALA A 18 -4.359 2.248 0.503 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.161 2.930 2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.681 3.633 2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.980 4.661 1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.052 3.309 1.083 1.00 0.00 H new