USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 214 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 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.205 1.860 -2.849 1.00 0.00 N ATOM 2 CA PRO A 1 10.030 3.148 -2.148 1.00 0.00 C ATOM 3 C PRO A 1 9.795 2.906 -0.618 1.00 0.00 C ATOM 4 O PRO A 1 10.709 2.336 -0.013 1.00 0.00 O ATOM 5 CB PRO A 1 9.007 3.834 -3.087 1.00 0.00 C ATOM 6 CG PRO A 1 9.413 3.420 -4.497 1.00 0.00 C ATOM 7 CD PRO A 1 10.044 2.043 -4.309 1.00 0.00 C ATOM 0 H2 PRO A 1 9.522 1.184 -2.507 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.129 1.478 -2.647 1.00 0.00 H new ATOM 0 HA PRO A 1 10.858 3.846 -2.023 1.00 0.00 H new ATOM 0 HB2 PRO A 1 7.990 3.514 -2.861 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.033 4.918 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 1 8.552 3.377 -5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 1 10.119 4.127 -4.933 1.00 0.00 H new ATOM 0 HD2 PRO A 1 9.411 1.263 -4.732 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.006 1.983 -4.818 1.00 0.00 H new ATOM 16 N GLN A 2 8.734 3.456 0.031 1.00 0.00 N ATOM 17 CA GLN A 2 8.579 3.537 1.507 1.00 0.00 C ATOM 18 C GLN A 2 7.946 2.221 2.067 1.00 0.00 C ATOM 19 O GLN A 2 6.746 2.158 2.364 1.00 0.00 O ATOM 20 CB GLN A 2 7.796 4.855 1.829 1.00 0.00 C ATOM 21 CG GLN A 2 7.812 5.365 3.294 1.00 0.00 C ATOM 22 CD GLN A 2 9.112 6.068 3.720 1.00 0.00 C ATOM 23 OE1 GLN A 2 9.276 7.269 3.515 1.00 0.00 O ATOM 24 NE2 GLN A 2 10.051 5.345 4.312 1.00 0.00 N ATOM 0 H GLN A 2 7.945 3.864 -0.470 1.00 0.00 H new ATOM 0 HA GLN A 2 9.538 3.602 2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 2 8.196 5.646 1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.756 4.707 1.537 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.980 6.056 3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.638 4.520 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.901 4.349 4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.924 5.784 4.604 1.00 0.00 H new ATOM 33 N ASN A 3 8.790 1.168 2.230 1.00 0.00 N ATOM 34 CA ASN A 3 8.479 -0.106 2.968 1.00 0.00 C ATOM 35 C ASN A 3 7.605 -1.066 2.111 1.00 0.00 C ATOM 36 O ASN A 3 6.402 -0.830 1.957 1.00 0.00 O ATOM 37 CB ASN A 3 7.941 0.025 4.434 1.00 0.00 C ATOM 38 CG ASN A 3 8.131 -1.205 5.342 1.00 0.00 C ATOM 39 OD1 ASN A 3 7.262 -2.072 5.418 1.00 0.00 O ATOM 40 ND2 ASN A 3 9.253 -1.305 6.039 1.00 0.00 N ATOM 0 H ASN A 3 9.734 1.173 1.844 1.00 0.00 H new ATOM 0 HA ASN A 3 9.464 -0.548 3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.432 0.877 4.904 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.877 0.256 4.389 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.405 -2.109 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.965 -0.578 5.966 1.00 0.00 H new ATOM 47 N ALA A 4 8.232 -2.143 1.567 1.00 0.00 N ATOM 48 CA ALA A 4 7.572 -3.284 0.851 1.00 0.00 C ATOM 49 C ALA A 4 6.889 -2.879 -0.495 1.00 0.00 C ATOM 50 O ALA A 4 5.664 -2.724 -0.574 1.00 0.00 O ATOM 51 CB ALA A 4 6.730 -4.232 1.741 1.00 0.00 C ATOM 0 H ALA A 4 9.245 -2.251 1.613 1.00 0.00 H new ATOM 0 HA ALA A 4 8.410 -3.916 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.298 -5.021 1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.368 -4.677 2.505 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.931 -3.667 2.220 1.00 0.00 H new ATOM 57 N LYS A 5 7.723 -2.683 -1.551 1.00 0.00 N ATOM 58 CA LYS A 5 7.322 -2.345 -2.949 1.00 0.00 C ATOM 59 C LYS A 5 7.093 -0.803 -3.061 1.00 0.00 C ATOM 60 O LYS A 5 8.094 -0.119 -3.298 1.00 0.00 O ATOM 61 CB LYS A 5 6.363 -3.360 -3.686 1.00 0.00 C ATOM 62 CG LYS A 5 6.213 -3.251 -5.229 1.00 0.00 C ATOM 63 CD LYS A 5 7.294 -3.975 -6.064 1.00 0.00 C ATOM 64 CE LYS A 5 7.140 -3.770 -7.579 1.00 0.00 C ATOM 65 NZ LYS A 5 8.192 -4.502 -8.301 1.00 0.00 N ATOM 0 H LYS A 5 8.735 -2.759 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 5 8.151 -2.545 -3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.708 -4.368 -3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.370 -3.256 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.238 -3.649 -5.509 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.217 -2.196 -5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.277 -3.620 -5.756 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.257 -5.042 -5.844 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.158 -4.117 -7.902 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.197 -2.708 -7.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.077 -4.356 -9.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.125 -4.152 -8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.119 -5.517 -8.086 1.00 0.00 H new ATOM 79 N LEU A 6 5.857 -0.258 -2.902 1.00 0.00 N ATOM 80 CA LEU A 6 5.552 1.167 -3.223 1.00 0.00 C ATOM 81 C LEU A 6 5.438 1.900 -1.855 1.00 0.00 C ATOM 82 O LEU A 6 6.512 2.260 -1.367 1.00 0.00 O ATOM 83 CB LEU A 6 4.421 1.309 -4.302 1.00 0.00 C ATOM 84 CG LEU A 6 4.665 0.823 -5.782 1.00 0.00 C ATOM 85 CD1 LEU A 6 3.338 0.522 -6.523 1.00 0.00 C ATOM 86 CD2 LEU A 6 5.537 1.779 -6.638 1.00 0.00 C ATOM 0 H LEU A 6 5.054 -0.782 -2.554 1.00 0.00 H new ATOM 0 HA LEU A 6 6.338 1.692 -3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.549 0.774 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.152 2.364 -4.350 1.00 0.00 H new ATOM 0 HG LEU A 6 5.233 -0.100 -5.667 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.555 0.191 -7.538 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.795 -0.261 -5.994 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.728 1.425 -6.559 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.653 1.366 -7.640 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.054 2.754 -6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.518 1.889 -6.175 1.00 0.00 H new ATOM 98 N LYS A 7 4.250 2.116 -1.220 1.00 0.00 N ATOM 99 CA LYS A 7 4.130 2.866 0.064 1.00 0.00 C ATOM 100 C LYS A 7 3.338 1.943 1.040 1.00 0.00 C ATOM 101 O LYS A 7 2.104 1.990 1.095 1.00 0.00 O ATOM 102 CB LYS A 7 3.495 4.255 -0.250 1.00 0.00 C ATOM 103 CG LYS A 7 3.490 5.295 0.905 1.00 0.00 C ATOM 104 CD LYS A 7 2.826 6.669 0.615 1.00 0.00 C ATOM 105 CE LYS A 7 3.645 7.741 -0.147 1.00 0.00 C ATOM 106 NZ LYS A 7 4.678 8.402 0.677 1.00 0.00 N ATOM 0 H LYS A 7 3.357 1.778 -1.580 1.00 0.00 H new ATOM 0 HA LYS A 7 5.074 3.097 0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.027 4.689 -1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.465 4.095 -0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.984 4.848 1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.523 5.474 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.914 6.483 0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.525 7.099 1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.124 7.274 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.963 8.498 -0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.184 9.105 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.227 8.876 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.352 7.691 1.026 1.00 0.00 H new ATOM 120 N ILE A 8 4.072 1.108 1.823 1.00 0.00 N ATOM 121 CA ILE A 8 3.547 0.320 3.007 1.00 0.00 C ATOM 122 C ILE A 8 2.703 -0.886 2.440 1.00 0.00 C ATOM 123 O ILE A 8 1.471 -0.793 2.390 1.00 0.00 O ATOM 124 CB ILE A 8 2.888 1.109 4.244 1.00 0.00 C ATOM 125 CG1 ILE A 8 2.520 0.210 5.502 1.00 0.00 C ATOM 126 CG2 ILE A 8 3.740 2.346 4.697 1.00 0.00 C ATOM 127 CD1 ILE A 8 1.334 0.629 6.403 1.00 0.00 C ATOM 0 H ILE A 8 5.066 0.950 1.659 1.00 0.00 H new ATOM 0 HA ILE A 8 4.421 -0.039 3.550 1.00 0.00 H new ATOM 0 HB ILE A 8 1.941 1.461 3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.317 -0.797 5.138 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.407 0.148 6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.247 2.840 5.535 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.731 2.012 5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.834 3.046 3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.220 -0.092 7.213 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.526 1.617 6.821 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.419 0.657 5.811 1.00 0.00 H new ATOM 139 N LYS A 9 3.370 -1.999 2.015 1.00 0.00 N ATOM 140 CA LYS A 9 2.744 -3.266 1.503 1.00 0.00 C ATOM 141 C LYS A 9 2.034 -3.030 0.132 1.00 0.00 C ATOM 142 O LYS A 9 0.851 -2.671 0.103 1.00 0.00 O ATOM 143 CB LYS A 9 1.853 -4.064 2.543 1.00 0.00 C ATOM 144 CG LYS A 9 2.525 -5.139 3.439 1.00 0.00 C ATOM 145 CD LYS A 9 2.656 -6.538 2.789 1.00 0.00 C ATOM 146 CE LYS A 9 3.335 -7.579 3.689 1.00 0.00 C ATOM 147 NZ LYS A 9 3.415 -8.875 2.998 1.00 0.00 N ATOM 0 H LYS A 9 4.389 -2.045 2.018 1.00 0.00 H new ATOM 0 HA LYS A 9 3.578 -3.948 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.382 -3.334 3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.054 -4.553 1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.519 -4.789 3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.950 -5.234 4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.663 -6.897 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.224 -6.446 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.335 -7.240 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.775 -7.688 4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.877 -9.571 3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.456 -9.203 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.969 -8.769 2.124 1.00 0.00 H new ATOM 161 N ARG A 10 2.773 -3.212 -1.002 1.00 0.00 N ATOM 162 CA ARG A 10 2.245 -3.096 -2.413 1.00 0.00 C ATOM 163 C ARG A 10 1.721 -1.616 -2.723 1.00 0.00 C ATOM 164 O ARG A 10 2.513 -0.765 -2.292 1.00 0.00 O ATOM 165 CB ARG A 10 1.470 -4.417 -2.823 1.00 0.00 C ATOM 166 CG ARG A 10 2.291 -5.646 -3.313 1.00 0.00 C ATOM 167 CD ARG A 10 2.728 -5.601 -4.793 1.00 0.00 C ATOM 168 NE ARG A 10 3.487 -6.819 -5.193 1.00 0.00 N ATOM 169 CZ ARG A 10 3.160 -7.687 -6.189 1.00 0.00 C ATOM 170 NH1 ARG A 10 2.052 -7.645 -6.946 1.00 0.00 N ATOM 171 NH2 ARG A 10 4.014 -8.661 -6.436 1.00 0.00 N ATOM 0 H ARG A 10 3.765 -3.447 -0.971 1.00 0.00 H new ATOM 0 HA ARG A 10 3.004 -3.120 -3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.881 -4.735 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.765 -4.155 -3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.181 -5.738 -2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.697 -6.546 -3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.847 -5.499 -5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.346 -4.719 -4.961 1.00 0.00 H new ATOM 0 HE ARG A 10 4.337 -7.023 -4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.360 -6.910 -6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.902 -8.348 -7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.873 -8.737 -5.891 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.816 -9.338 -7.172 1.00 0.00 H new ATOM 185 N PRO A 11 0.545 -1.140 -3.310 1.00 0.00 N ATOM 186 CA PRO A 11 0.168 0.317 -3.284 1.00 0.00 C ATOM 187 C PRO A 11 -0.044 0.918 -1.837 1.00 0.00 C ATOM 188 O PRO A 11 0.589 0.410 -0.903 1.00 0.00 O ATOM 189 CB PRO A 11 -0.964 0.429 -4.335 1.00 0.00 C ATOM 190 CG PRO A 11 -0.714 -0.705 -5.309 1.00 0.00 C ATOM 191 CD PRO A 11 -0.204 -1.812 -4.403 1.00 0.00 C ATOM 0 HA PRO A 11 0.974 0.993 -3.571 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.945 0.339 -3.869 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.939 1.395 -4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.624 -0.997 -5.834 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.019 -0.433 -6.069 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.030 -2.401 -4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.441 -2.499 -4.952 1.00 0.00 H new ATOM 199 N VAL A 12 -0.824 2.018 -1.637 1.00 0.00 N ATOM 200 CA VAL A 12 -0.747 2.917 -0.436 1.00 0.00 C ATOM 201 C VAL A 12 -1.489 2.179 0.735 1.00 0.00 C ATOM 202 O VAL A 12 -2.719 2.093 0.714 1.00 0.00 O ATOM 203 CB VAL A 12 -1.254 4.395 -0.723 1.00 0.00 C ATOM 204 CG1 VAL A 12 -1.159 5.364 0.499 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.558 5.117 -1.924 1.00 0.00 C ATOM 0 H VAL A 12 -1.533 2.313 -2.309 1.00 0.00 H new ATOM 0 HA VAL A 12 0.290 3.087 -0.147 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.298 4.203 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.526 6.349 0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.764 4.976 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.121 5.443 0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.974 6.118 -2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.513 5.188 -1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.728 4.548 -2.838 1.00 0.00 H new ATOM 215 N LYS A 13 -0.723 1.701 1.751 1.00 0.00 N ATOM 216 CA LYS A 13 -1.228 1.175 3.068 1.00 0.00 C ATOM 217 C LYS A 13 -2.079 -0.134 2.915 1.00 0.00 C ATOM 218 O LYS A 13 -3.316 -0.113 2.975 1.00 0.00 O ATOM 219 CB LYS A 13 -1.895 2.228 4.027 1.00 0.00 C ATOM 220 CG LYS A 13 -1.006 3.382 4.575 1.00 0.00 C ATOM 221 CD LYS A 13 -1.680 4.399 5.530 1.00 0.00 C ATOM 222 CE LYS A 13 -2.461 5.558 4.873 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.019 6.457 5.895 1.00 0.00 N ATOM 0 H LYS A 13 0.294 1.666 1.684 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.312 0.907 3.594 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.736 2.676 3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.306 1.689 4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.159 2.938 5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.603 3.932 3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.364 3.853 6.180 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.908 4.828 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.801 6.118 4.211 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.265 5.157 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.540 7.229 5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.666 5.924 6.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.247 6.855 6.466 1.00 0.00 H new ATOM 237 N VAL A 14 -1.384 -1.292 2.743 1.00 0.00 N ATOM 238 CA VAL A 14 -1.945 -2.690 2.893 1.00 0.00 C ATOM 239 C VAL A 14 -2.747 -3.007 1.576 1.00 0.00 C ATOM 240 O VAL A 14 -3.974 -2.856 1.569 1.00 0.00 O ATOM 241 CB VAL A 14 -2.645 -3.110 4.271 1.00 0.00 C ATOM 242 CG1 VAL A 14 -3.042 -4.615 4.385 1.00 0.00 C ATOM 243 CG2 VAL A 14 -1.838 -2.737 5.550 1.00 0.00 C ATOM 0 H VAL A 14 -0.396 -1.294 2.491 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.098 -3.367 3.004 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.554 -2.510 4.227 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.508 -4.796 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.745 -4.867 3.591 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.150 -5.235 4.290 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.388 -3.059 6.434 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.868 -3.233 5.525 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.693 -1.657 5.587 1.00 0.00 H new ATOM 253 N GLN A 15 -2.052 -3.419 0.474 1.00 0.00 N ATOM 254 CA GLN A 15 -2.659 -3.781 -0.861 1.00 0.00 C ATOM 255 C GLN A 15 -3.213 -2.470 -1.605 1.00 0.00 C ATOM 256 O GLN A 15 -2.384 -1.550 -1.579 1.00 0.00 O ATOM 257 CB GLN A 15 -3.496 -5.121 -0.789 1.00 0.00 C ATOM 258 CG GLN A 15 -3.292 -6.148 -1.923 1.00 0.00 C ATOM 259 CD GLN A 15 -4.283 -7.314 -1.824 1.00 0.00 C ATOM 260 OE1 GLN A 15 -5.436 -7.195 -2.236 1.00 0.00 O ATOM 261 NE2 GLN A 15 -3.872 -8.454 -1.286 1.00 0.00 N ATOM 0 H GLN A 15 -1.036 -3.513 0.481 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.919 -4.108 -1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.264 -5.612 0.156 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.553 -4.857 -0.760 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.409 -5.653 -2.887 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.273 -6.533 -1.885 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.914 -8.542 -0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.514 -9.243 -1.211 1.00 0.00 H new ATOM 270 N PRO A 16 -4.453 -2.195 -2.195 1.00 0.00 N ATOM 271 CA PRO A 16 -4.847 -0.816 -2.650 1.00 0.00 C ATOM 272 C PRO A 16 -5.055 0.220 -1.475 1.00 0.00 C ATOM 273 O PRO A 16 -4.604 -0.032 -0.352 1.00 0.00 O ATOM 274 CB PRO A 16 -5.993 -1.055 -3.673 1.00 0.00 C ATOM 275 CG PRO A 16 -5.814 -2.475 -4.158 1.00 0.00 C ATOM 276 CD PRO A 16 -5.299 -3.180 -2.918 1.00 0.00 C ATOM 0 HA PRO A 16 -4.051 -0.272 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.969 -0.920 -3.207 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.934 -0.348 -4.500 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.752 -2.905 -4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.105 -2.536 -4.984 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.125 -3.516 -2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.722 -4.065 -3.186 1.00 0.00 H new ATOM 284 N ILE A 17 -5.643 1.410 -1.756 1.00 0.00 N ATOM 285 CA ILE A 17 -5.574 2.671 -0.944 1.00 0.00 C ATOM 286 C ILE A 17 -6.354 2.474 0.403 1.00 0.00 C ATOM 287 O ILE A 17 -7.587 2.420 0.381 1.00 0.00 O ATOM 288 CB ILE A 17 -6.087 3.911 -1.841 1.00 0.00 C ATOM 289 CG1 ILE A 17 -6.806 5.178 -1.212 1.00 0.00 C ATOM 290 CG2 ILE A 17 -5.071 4.346 -2.957 1.00 0.00 C ATOM 291 CD1 ILE A 17 -6.128 6.010 -0.107 1.00 0.00 C ATOM 0 H ILE A 17 -6.209 1.532 -2.596 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.548 2.906 -0.660 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.953 3.391 -2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.028 5.859 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.762 4.837 -0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.484 5.184 -3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.130 4.647 -2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.892 3.509 -3.632 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.784 6.830 0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.932 5.376 0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.187 6.414 -0.481 1.00 0.00 H new ATOM 303 N ALA A 18 -5.623 2.431 1.548 1.00 0.00 N ATOM 304 CA ALA A 18 -6.163 2.608 2.938 1.00 0.00 C ATOM 305 C ALA A 18 -6.981 1.378 3.439 1.00 0.00 C ATOM 306 O ALA A 18 -8.212 1.450 3.567 1.00 0.00 O ATOM 307 CB ALA A 18 -6.782 3.995 3.263 1.00 0.00 C ATOM 0 H ALA A 18 -4.616 2.269 1.538 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.271 2.629 3.564 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.137 4.003 4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.026 4.770 3.134 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.618 4.187 2.590 1.00 0.00 H new ATOM 313 N ARG A 19 -6.299 0.224 3.687 1.00 0.00 N ATOM 314 CA ARG A 19 -6.917 -1.063 4.177 1.00 0.00 C ATOM 315 C ARG A 19 -7.708 -1.808 3.038 1.00 0.00 C ATOM 316 O ARG A 19 -8.907 -2.086 3.191 1.00 0.00 O ATOM 317 CB ARG A 19 -7.648 -1.031 5.570 1.00 0.00 C ATOM 318 CG ARG A 19 -6.796 -0.706 6.826 1.00 0.00 C ATOM 319 CD ARG A 19 -7.558 -0.647 8.168 1.00 0.00 C ATOM 320 NE ARG A 19 -8.315 0.626 8.375 1.00 0.00 N ATOM 321 CZ ARG A 19 -7.873 1.741 9.016 1.00 0.00 C ATOM 322 NH1 ARG A 19 -6.669 1.899 9.582 1.00 0.00 N ATOM 323 NH2 ARG A 19 -8.708 2.762 9.086 1.00 0.00 N ATOM 0 H ARG A 19 -5.290 0.151 3.553 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.055 -1.681 4.429 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.451 -0.296 5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.116 -2.003 5.725 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.010 -1.456 6.911 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.305 0.254 6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.253 -1.485 8.218 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.847 -0.774 8.985 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.261 0.662 7.996 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.989 1.140 9.554 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.433 2.779 10.041 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.636 2.691 8.670 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.424 3.621 9.556 1.00 0.00 H new ATOM 337 N ARG A 20 -7.059 -2.120 1.872 1.00 0.00 N ATOM 338 CA ARG A 20 -7.713 -2.753 0.675 1.00 0.00 C ATOM 339 C ARG A 20 -8.418 -1.628 -0.164 1.00 0.00 C ATOM 340 O ARG A 20 -7.763 -1.048 -1.029 1.00 0.00 O ATOM 341 CB ARG A 20 -8.434 -4.149 0.829 1.00 0.00 C ATOM 342 CG ARG A 20 -7.571 -5.346 1.299 1.00 0.00 C ATOM 343 CD ARG A 20 -8.348 -6.664 1.421 1.00 0.00 C ATOM 344 NE ARG A 20 -7.443 -7.750 1.876 1.00 0.00 N ATOM 345 CZ ARG A 20 -7.805 -9.021 2.191 1.00 0.00 C ATOM 346 NH1 ARG A 20 -9.048 -9.523 2.147 1.00 0.00 N ATOM 347 NH2 ARG A 20 -6.843 -9.838 2.577 1.00 0.00 N ATOM 0 H ARG A 20 -6.065 -1.940 1.734 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.916 -3.181 0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.256 -4.028 1.535 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.875 -4.409 -0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.748 -5.485 0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.129 -5.105 2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.171 -6.546 2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.788 -6.926 0.459 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.453 -7.519 1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.827 -8.932 1.856 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.215 -10.496 2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.880 -9.504 2.628 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.062 -10.803 2.825 1.00 0.00 H new ATOM 361 N VAL A 21 -9.735 -1.367 -0.011 1.00 0.00 N ATOM 362 CA VAL A 21 -10.735 -1.288 -1.127 1.00 0.00 C ATOM 363 C VAL A 21 -10.656 0.121 -1.838 1.00 0.00 C ATOM 364 O VAL A 21 -11.457 1.008 -1.515 1.00 0.00 O ATOM 365 CB VAL A 21 -12.198 -1.781 -0.704 1.00 0.00 C ATOM 366 CG1 VAL A 21 -13.244 -1.791 -1.865 1.00 0.00 C ATOM 367 CG2 VAL A 21 -12.274 -3.185 -0.019 1.00 0.00 C ATOM 0 H VAL A 21 -10.152 -1.200 0.905 1.00 0.00 H new ATOM 0 HA VAL A 21 -10.464 -2.016 -1.892 1.00 0.00 H new ATOM 0 HB VAL A 21 -12.450 -1.014 0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -14.205 -2.139 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.354 -0.783 -2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.903 -2.459 -2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -13.311 -3.416 0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.883 -3.943 -0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.681 -3.176 0.895 1.00 0.00 H new ATOM 377 N TYR A 22 -9.717 0.284 -2.805 1.00 0.00 N ATOM 378 CA TYR A 22 -9.687 1.460 -3.727 1.00 0.00 C ATOM 379 C TYR A 22 -10.632 1.166 -4.921 1.00 0.00 C ATOM 380 O TYR A 22 -10.555 0.120 -5.567 1.00 0.00 O ATOM 381 CB TYR A 22 -8.251 1.665 -4.290 1.00 0.00 C ATOM 382 CG TYR A 22 -7.949 2.875 -5.233 1.00 0.00 C ATOM 383 CD1 TYR A 22 -8.059 4.195 -4.799 1.00 0.00 C ATOM 384 CD2 TYR A 22 -7.543 2.643 -6.545 1.00 0.00 C ATOM 385 CE1 TYR A 22 -7.771 5.244 -5.649 1.00 0.00 C ATOM 386 CE2 TYR A 22 -7.254 3.696 -7.390 1.00 0.00 C ATOM 387 CZ TYR A 22 -7.367 4.996 -6.943 1.00 0.00 C ATOM 388 OH TYR A 22 -7.082 6.038 -7.785 1.00 0.00 O ATOM 0 H TYR A 22 -8.965 -0.385 -2.971 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.997 2.352 -3.183 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.576 1.741 -3.438 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.981 0.757 -4.830 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.373 4.399 -3.786 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.453 1.629 -6.905 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.863 6.262 -5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.938 3.501 -8.404 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.811 5.688 -8.659 1.00 0.00 H new TER 398 TYR A 22