USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 -5 GLN : amide:sc= -0.0992 X(o=-0.099,f=-0.099) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl -164:sc= -1.83 (180deg=-2.64!) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 104:sc= -0.331! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -1.46 K(o=-1.5,f=-3.6!) USER MOD Single : A -14 LYS NZ :NH3+ -124:sc= -0.0167 (180deg=-0.37) USER MOD Single : A -16 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 1.735 24.693 -12.102 1.00 0.00 N ATOM 35 CA SER A -16 1.580 23.251 -11.960 1.00 0.00 C ATOM 36 C SER A -16 0.239 22.790 -12.523 1.00 0.00 C ATOM 37 O SER A -16 -0.669 22.420 -11.777 1.00 0.00 O ATOM 38 CB SER A -16 1.698 22.845 -10.490 1.00 0.00 C ATOM 39 OG SER A -16 3.032 22.495 -10.163 1.00 0.00 O ATOM 0 H1 SER A -16 2.654 24.983 -11.712 1.00 0.00 H new ATOM 0 H2 SER A -16 1.689 24.950 -13.109 1.00 0.00 H new ATOM 0 H3 SER A -16 0.972 25.177 -11.586 1.00 0.00 H new ATOM 0 HA SER A -16 2.376 22.768 -12.526 1.00 0.00 H new ATOM 0 HB2 SER A -16 1.368 23.667 -9.855 1.00 0.00 H new ATOM 0 HB3 SER A -16 1.038 22.002 -10.288 1.00 0.00 H new ATOM 0 HG SER A -16 3.081 22.241 -9.218 1.00 0.00 H new ATOM 45 N VAL A -15 0.125 22.802 -13.846 1.00 0.00 N ATOM 46 CA VAL A -15 -1.106 22.384 -14.504 1.00 0.00 C ATOM 47 C VAL A -15 -1.019 20.926 -14.922 1.00 0.00 C ATOM 48 O VAL A -15 -2.033 20.238 -15.033 1.00 0.00 O ATOM 49 CB VAL A -15 -1.404 23.250 -15.744 1.00 0.00 C ATOM 50 CG1 VAL A -15 -2.768 22.907 -16.322 1.00 0.00 C ATOM 51 CG2 VAL A -15 -1.321 24.727 -15.394 1.00 0.00 C ATOM 0 H VAL A -15 0.867 23.095 -14.481 1.00 0.00 H new ATOM 0 HA VAL A -15 -1.916 22.511 -13.786 1.00 0.00 H new ATOM 0 HB VAL A -15 -0.651 23.036 -16.503 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -2.960 23.529 -17.196 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -2.786 21.857 -16.613 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -3.537 23.089 -15.572 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -1.534 25.324 -16.281 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -2.050 24.958 -14.617 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -0.319 24.960 -15.032 1.00 0.00 H new ATOM 61 N LYS A -14 0.202 20.451 -15.119 1.00 0.00 N ATOM 62 CA LYS A -14 0.424 19.062 -15.486 1.00 0.00 C ATOM 63 C LYS A -14 0.478 18.207 -14.227 1.00 0.00 C ATOM 64 O LYS A -14 0.095 17.038 -14.238 1.00 0.00 O ATOM 65 CB LYS A -14 1.720 18.913 -16.287 1.00 0.00 C ATOM 66 CG LYS A -14 1.772 17.650 -17.129 1.00 0.00 C ATOM 67 CD LYS A -14 1.399 17.928 -18.576 1.00 0.00 C ATOM 68 CE LYS A -14 -0.100 18.128 -18.735 1.00 0.00 C ATOM 69 NZ LYS A -14 -0.478 19.567 -18.680 1.00 0.00 N ATOM 0 H LYS A -14 1.053 21.007 -15.031 1.00 0.00 H new ATOM 0 HA LYS A -14 -0.401 18.726 -16.115 1.00 0.00 H new ATOM 0 HB2 LYS A -14 1.836 19.779 -16.938 1.00 0.00 H new ATOM 0 HB3 LYS A -14 2.565 18.916 -15.599 1.00 0.00 H new ATOM 0 HG2 LYS A -14 2.774 17.224 -17.086 1.00 0.00 H new ATOM 0 HG3 LYS A -14 1.092 16.906 -16.713 1.00 0.00 H new ATOM 0 HD2 LYS A -14 1.925 18.817 -18.924 1.00 0.00 H new ATOM 0 HD3 LYS A -14 1.725 17.098 -19.203 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -0.424 17.704 -19.685 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -0.624 17.585 -17.949 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -1.185 19.712 -17.932 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 0.365 20.140 -18.475 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -0.878 19.856 -19.595 1.00 0.00 H new ATOM 83 N GLU A -13 0.941 18.813 -13.136 1.00 0.00 N ATOM 84 CA GLU A -13 1.029 18.127 -11.861 1.00 0.00 C ATOM 85 C GLU A -13 -0.336 18.086 -11.195 1.00 0.00 C ATOM 86 O GLU A -13 -0.715 17.088 -10.583 1.00 0.00 O ATOM 87 CB GLU A -13 2.045 18.817 -10.948 1.00 0.00 C ATOM 88 CG GLU A -13 3.429 18.192 -10.994 1.00 0.00 C ATOM 89 CD GLU A -13 3.525 16.922 -10.171 1.00 0.00 C ATOM 90 OE1 GLU A -13 2.970 16.896 -9.053 1.00 0.00 O ATOM 91 OE2 GLU A -13 4.155 15.953 -10.645 1.00 0.00 O ATOM 0 H GLU A -13 1.261 19.781 -13.116 1.00 0.00 H new ATOM 0 HA GLU A -13 1.365 17.105 -12.039 1.00 0.00 H new ATOM 0 HB2 GLU A -13 2.120 19.867 -11.231 1.00 0.00 H new ATOM 0 HB3 GLU A -13 1.677 18.789 -9.922 1.00 0.00 H new ATOM 0 HG2 GLU A -13 3.689 17.970 -12.029 1.00 0.00 H new ATOM 0 HG3 GLU A -13 4.161 18.913 -10.629 1.00 0.00 H new ATOM 98 N LEU A -12 -1.073 19.181 -11.328 1.00 0.00 N ATOM 99 CA LEU A -12 -2.406 19.276 -10.748 1.00 0.00 C ATOM 100 C LEU A -12 -3.415 18.484 -11.574 1.00 0.00 C ATOM 101 O LEU A -12 -4.439 18.035 -11.056 1.00 0.00 O ATOM 102 CB LEU A -12 -2.840 20.740 -10.643 1.00 0.00 C ATOM 103 CG LEU A -12 -3.942 21.021 -9.618 1.00 0.00 C ATOM 104 CD1 LEU A -12 -5.267 20.438 -10.083 1.00 0.00 C ATOM 105 CD2 LEU A -12 -3.561 20.460 -8.256 1.00 0.00 C ATOM 0 H LEU A -12 -0.771 20.015 -11.832 1.00 0.00 H new ATOM 0 HA LEU A -12 -2.372 18.848 -9.746 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -1.968 21.344 -10.390 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -3.184 21.072 -11.623 1.00 0.00 H new ATOM 0 HG LEU A -12 -4.056 22.101 -9.525 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -6.037 20.648 -9.341 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -5.548 20.888 -11.035 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -5.167 19.360 -10.206 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -4.356 20.669 -7.541 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -3.417 19.382 -8.334 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -2.636 20.926 -7.916 1.00 0.00 H new ATOM 117 N ASN A -11 -3.120 18.309 -12.858 1.00 0.00 N ATOM 118 CA ASN A -11 -4.003 17.566 -13.747 1.00 0.00 C ATOM 119 C ASN A -11 -3.952 16.074 -13.441 1.00 0.00 C ATOM 120 O ASN A -11 -4.940 15.359 -13.605 1.00 0.00 O ATOM 121 CB ASN A -11 -3.627 17.815 -15.210 1.00 0.00 C ATOM 122 CG ASN A -11 -4.519 17.059 -16.177 1.00 0.00 C ATOM 123 OD1 ASN A -11 -4.679 15.843 -16.071 1.00 0.00 O ATOM 124 ND2 ASN A -11 -5.104 17.778 -17.127 1.00 0.00 N ATOM 0 H ASN A -11 -2.278 18.671 -13.305 1.00 0.00 H new ATOM 0 HA ASN A -11 -5.021 17.918 -13.581 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -3.690 18.882 -15.421 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -2.590 17.519 -15.370 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -5.715 17.325 -17.807 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -4.943 18.784 -17.177 1.00 0.00 H new ATOM 131 N VAL A -10 -2.792 15.617 -12.995 1.00 0.00 N ATOM 132 CA VAL A -10 -2.597 14.212 -12.662 1.00 0.00 C ATOM 133 C VAL A -10 -3.281 13.859 -11.346 1.00 0.00 C ATOM 134 O VAL A -10 -3.911 12.808 -11.224 1.00 0.00 O ATOM 135 CB VAL A -10 -1.100 13.861 -12.560 1.00 0.00 C ATOM 136 CG1 VAL A -10 -0.912 12.359 -12.406 1.00 0.00 C ATOM 137 CG2 VAL A -10 -0.342 14.381 -13.774 1.00 0.00 C ATOM 0 H VAL A -10 -1.967 16.201 -12.854 1.00 0.00 H new ATOM 0 HA VAL A -10 -3.045 13.631 -13.468 1.00 0.00 H new ATOM 0 HB VAL A -10 -0.693 14.347 -11.673 1.00 0.00 H new ATOM 0 HG11 VAL A -10 0.152 12.131 -12.336 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -1.417 12.020 -11.501 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -1.336 11.849 -13.271 1.00 0.00 H new ATOM 0 HG21 VAL A -10 0.713 14.123 -13.682 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -0.749 13.929 -14.678 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -0.447 15.464 -13.832 1.00 0.00 H new ATOM 147 N LYS A -9 -3.152 14.744 -10.362 1.00 0.00 N ATOM 148 CA LYS A -9 -3.756 14.528 -9.051 1.00 0.00 C ATOM 149 C LYS A -9 -5.258 14.279 -9.168 1.00 0.00 C ATOM 150 O LYS A -9 -5.854 13.617 -8.320 1.00 0.00 O ATOM 151 CB LYS A -9 -3.496 15.733 -8.143 1.00 0.00 C ATOM 152 CG LYS A -9 -2.265 15.578 -7.264 1.00 0.00 C ATOM 153 CD LYS A -9 -1.091 16.382 -7.800 1.00 0.00 C ATOM 154 CE LYS A -9 -0.306 17.043 -6.678 1.00 0.00 C ATOM 155 NZ LYS A -9 0.113 18.426 -7.032 1.00 0.00 N ATOM 0 H LYS A -9 -2.634 15.619 -10.448 1.00 0.00 H new ATOM 0 HA LYS A -9 -3.297 13.642 -8.613 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -3.382 16.624 -8.760 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -4.367 15.894 -7.508 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -2.498 15.904 -6.250 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -1.989 14.525 -7.205 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -0.431 15.728 -8.370 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -1.456 17.145 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -0.916 17.069 -5.775 1.00 0.00 H new ATOM 0 HE3 LYS A -9 0.576 16.444 -6.450 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 0.645 18.841 -6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 0.716 18.400 -7.879 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -0.729 19.005 -7.224 1.00 0.00 H new ATOM 169 N GLU A -8 -5.862 14.815 -10.225 1.00 0.00 N ATOM 170 CA GLU A -8 -7.295 14.650 -10.451 1.00 0.00 C ATOM 171 C GLU A -8 -7.677 13.176 -10.484 1.00 0.00 C ATOM 172 O GLU A -8 -8.215 12.638 -9.517 1.00 0.00 O ATOM 173 CB GLU A -8 -7.706 15.330 -11.759 1.00 0.00 C ATOM 174 CG GLU A -8 -7.662 16.849 -11.696 1.00 0.00 C ATOM 175 CD GLU A -8 -8.919 17.445 -11.094 1.00 0.00 C ATOM 176 OE1 GLU A -8 -9.895 17.652 -11.846 1.00 0.00 O ATOM 177 OE2 GLU A -8 -8.929 17.704 -9.872 1.00 0.00 O ATOM 0 H GLU A -8 -5.383 15.366 -10.937 1.00 0.00 H new ATOM 0 HA GLU A -8 -7.825 15.121 -9.623 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -7.048 14.989 -12.558 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -8.716 15.015 -12.021 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -6.799 17.159 -11.107 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -7.521 17.247 -12.701 1.00 0.00 H new ATOM 184 N MET A -7 -7.392 12.536 -11.605 1.00 0.00 N ATOM 185 CA MET A -7 -7.698 11.121 -11.783 1.00 0.00 C ATOM 186 C MET A -7 -6.957 10.270 -10.757 1.00 0.00 C ATOM 187 O MET A -7 -7.475 9.257 -10.282 1.00 0.00 O ATOM 188 CB MET A -7 -7.327 10.674 -13.199 1.00 0.00 C ATOM 189 CG MET A -7 -5.832 10.700 -13.475 1.00 0.00 C ATOM 190 SD MET A -7 -5.451 10.943 -15.220 1.00 0.00 S ATOM 191 CE MET A -7 -4.415 12.402 -15.140 1.00 0.00 C ATOM 0 H MET A -7 -6.947 12.974 -12.411 1.00 0.00 H new ATOM 0 HA MET A -7 -8.769 10.984 -11.634 1.00 0.00 H new ATOM 0 HB2 MET A -7 -7.700 9.663 -13.361 1.00 0.00 H new ATOM 0 HB3 MET A -7 -7.832 11.319 -13.918 1.00 0.00 H new ATOM 0 HG2 MET A -7 -5.373 11.499 -12.892 1.00 0.00 H new ATOM 0 HG3 MET A -7 -5.388 9.764 -13.137 1.00 0.00 H new ATOM 0 HE1 MET A -7 -4.331 12.844 -16.133 1.00 0.00 H new ATOM 0 HE2 MET A -7 -4.859 13.126 -14.457 1.00 0.00 H new ATOM 0 HE3 MET A -7 -3.424 12.125 -14.781 1.00 0.00 H new ATOM 201 N LYS A -6 -5.740 10.687 -10.419 1.00 0.00 N ATOM 202 CA LYS A -6 -4.924 9.962 -9.451 1.00 0.00 C ATOM 203 C LYS A -6 -5.681 9.757 -8.146 1.00 0.00 C ATOM 204 O LYS A -6 -5.800 8.630 -7.662 1.00 0.00 O ATOM 205 CB LYS A -6 -3.617 10.711 -9.185 1.00 0.00 C ATOM 206 CG LYS A -6 -2.506 10.361 -10.161 1.00 0.00 C ATOM 207 CD LYS A -6 -1.149 10.328 -9.476 1.00 0.00 C ATOM 208 CE LYS A -6 -0.795 11.680 -8.878 1.00 0.00 C ATOM 209 NZ LYS A -6 0.673 11.927 -8.896 1.00 0.00 N ATOM 0 H LYS A -6 -5.298 11.523 -10.801 1.00 0.00 H new ATOM 0 HA LYS A -6 -4.692 8.984 -9.873 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -3.806 11.783 -9.232 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -3.282 10.491 -8.171 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -2.710 9.390 -10.612 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -2.488 11.091 -10.970 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -1.155 9.572 -8.691 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -0.384 10.035 -10.195 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -1.303 12.468 -9.435 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -1.159 11.730 -7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 0.873 12.859 -8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 1.156 11.190 -8.343 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 1.017 11.905 -9.877 1.00 0.00 H new ATOM 223 N GLN A -5 -6.203 10.842 -7.578 1.00 0.00 N ATOM 224 CA GLN A -5 -6.952 10.747 -6.337 1.00 0.00 C ATOM 225 C GLN A -5 -8.415 10.402 -6.598 1.00 0.00 C ATOM 226 O GLN A -5 -9.265 10.541 -5.719 1.00 0.00 O ATOM 227 CB GLN A -5 -6.881 12.071 -5.597 1.00 0.00 C ATOM 228 CG GLN A -5 -5.512 12.378 -5.012 1.00 0.00 C ATOM 229 CD GLN A -5 -5.104 11.389 -3.937 1.00 0.00 C ATOM 230 OE1 GLN A -5 -5.668 11.374 -2.843 1.00 0.00 O ATOM 231 NE2 GLN A -5 -4.116 10.557 -4.244 1.00 0.00 N ATOM 0 H GLN A -5 -6.120 11.786 -7.956 1.00 0.00 H new ATOM 0 HA GLN A -5 -6.509 9.953 -5.736 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -7.161 12.873 -6.280 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -7.616 12.066 -4.792 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -4.769 12.369 -5.810 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -5.517 13.384 -4.592 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -3.677 10.604 -5.163 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -3.796 9.870 -3.561 1.00 0.00 H new ATOM 240 N LEU A -4 -8.690 9.926 -7.801 1.00 0.00 N ATOM 241 CA LEU A -4 -10.036 9.523 -8.184 1.00 0.00 C ATOM 242 C LEU A -4 -10.241 8.052 -7.869 1.00 0.00 C ATOM 243 O LEU A -4 -11.232 7.658 -7.252 1.00 0.00 O ATOM 244 CB LEU A -4 -10.274 9.783 -9.674 1.00 0.00 C ATOM 245 CG LEU A -4 -11.736 9.696 -10.120 1.00 0.00 C ATOM 246 CD1 LEU A -4 -12.570 10.760 -9.426 1.00 0.00 C ATOM 247 CD2 LEU A -4 -11.839 9.836 -11.632 1.00 0.00 C ATOM 0 H LEU A -4 -7.993 9.808 -8.536 1.00 0.00 H new ATOM 0 HA LEU A -4 -10.753 10.114 -7.615 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -9.893 10.774 -9.920 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -9.691 9.065 -10.251 1.00 0.00 H new ATOM 0 HG LEU A -4 -12.126 8.718 -9.837 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -13.606 10.683 -9.756 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -12.521 10.614 -8.347 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -12.182 11.747 -9.677 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -12.885 9.772 -11.933 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -11.432 10.800 -11.937 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -11.274 9.036 -12.111 1.00 0.00 H new ATOM 706 N GLY A 29 9.733 0.320 0.392 1.00 0.00 N ATOM 707 CA GLY A 29 9.743 0.633 -1.024 1.00 0.00 C ATOM 708 C GLY A 29 10.945 0.042 -1.732 1.00 0.00 C ATOM 709 O GLY A 29 10.803 -0.661 -2.732 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.830 0.255 -1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.742 1.715 -1.155 1.00 0.00 H new ATOM 713 N ILE A 30 12.132 0.324 -1.206 1.00 0.00 N ATOM 714 CA ILE A 30 13.367 -0.187 -1.784 1.00 0.00 C ATOM 715 C ILE A 30 13.403 -1.712 -1.729 1.00 0.00 C ATOM 716 O ILE A 30 14.014 -2.359 -2.580 1.00 0.00 O ATOM 717 CB ILE A 30 14.600 0.380 -1.054 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.524 1.909 -1.000 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.883 -0.068 -1.740 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.749 2.556 -0.391 1.00 0.00 C ATOM 0 H ILE A 30 12.264 0.905 -0.378 1.00 0.00 H new ATOM 0 HA ILE A 30 13.395 0.135 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 30 14.608 -0.005 -0.034 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.385 2.293 -2.010 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.645 2.201 -0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.742 0.343 -1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.939 -1.157 -1.733 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.888 0.288 -2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.624 3.639 -0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.878 2.201 0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.629 2.295 -0.979 1.00 0.00 H new ATOM 732 N ASN A 31 12.740 -2.278 -0.726 1.00 0.00 N ATOM 733 CA ASN A 31 12.688 -3.728 -0.559 1.00 0.00 C ATOM 734 C ASN A 31 12.177 -4.401 -1.829 1.00 0.00 C ATOM 735 O ASN A 31 12.914 -5.124 -2.498 1.00 0.00 O ATOM 736 CB ASN A 31 11.792 -4.094 0.626 1.00 0.00 C ATOM 737 CG ASN A 31 12.584 -4.587 1.821 1.00 0.00 C ATOM 738 OD1 ASN A 31 13.390 -3.852 2.393 1.00 0.00 O ATOM 739 ND2 ASN A 31 12.360 -5.839 2.205 1.00 0.00 N ATOM 0 H ASN A 31 12.230 -1.754 -0.015 1.00 0.00 H new ATOM 0 HA ASN A 31 13.699 -4.085 -0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.206 -3.222 0.917 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.086 -4.865 0.319 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.865 -6.226 3.002 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.683 -6.413 1.702 1.00 0.00 H new ATOM 746 N SER A 32 10.913 -4.150 -2.160 1.00 0.00 N ATOM 747 CA SER A 32 10.311 -4.726 -3.358 1.00 0.00 C ATOM 748 C SER A 32 11.132 -4.366 -4.591 1.00 0.00 C ATOM 749 O SER A 32 11.216 -5.138 -5.547 1.00 0.00 O ATOM 750 CB SER A 32 8.873 -4.234 -3.523 1.00 0.00 C ATOM 751 OG SER A 32 8.120 -5.120 -4.334 1.00 0.00 O ATOM 0 H SER A 32 10.288 -3.554 -1.617 1.00 0.00 H new ATOM 0 HA SER A 32 10.299 -5.810 -3.249 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.402 -4.143 -2.544 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.875 -3.240 -3.970 1.00 0.00 H new ATOM 0 HG SER A 32 7.204 -4.784 -4.423 1.00 0.00 H new ATOM 757 N PHE A 33 11.743 -3.186 -4.554 1.00 0.00 N ATOM 758 CA PHE A 33 12.568 -2.714 -5.656 1.00 0.00 C ATOM 759 C PHE A 33 13.782 -3.626 -5.837 1.00 0.00 C ATOM 760 O PHE A 33 13.966 -4.234 -6.893 1.00 0.00 O ATOM 761 CB PHE A 33 13.004 -1.264 -5.397 1.00 0.00 C ATOM 762 CG PHE A 33 14.351 -0.906 -5.964 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.541 -0.812 -7.333 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.424 -0.665 -5.122 1.00 0.00 C ATOM 765 CE1 PHE A 33 15.778 -0.484 -7.852 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.664 -0.337 -5.635 1.00 0.00 C ATOM 767 CZ PHE A 33 16.842 -0.245 -7.002 1.00 0.00 C ATOM 0 H PHE A 33 11.681 -2.538 -3.769 1.00 0.00 H new ATOM 0 HA PHE A 33 11.985 -2.740 -6.577 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.256 -0.592 -5.819 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.019 -1.089 -4.321 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.713 -0.997 -8.001 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.290 -0.734 -4.053 1.00 0.00 H new ATOM 0 HE1 PHE A 33 15.914 -0.414 -8.921 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.493 -0.153 -4.968 1.00 0.00 H new ATOM 0 HZ PHE A 33 17.810 0.013 -7.406 1.00 0.00 H new ATOM 777 N VAL A 34 14.602 -3.723 -4.792 1.00 0.00 N ATOM 778 CA VAL A 34 15.790 -4.566 -4.834 1.00 0.00 C ATOM 779 C VAL A 34 15.425 -5.992 -5.219 1.00 0.00 C ATOM 780 O VAL A 34 15.776 -6.455 -6.297 1.00 0.00 O ATOM 781 CB VAL A 34 16.526 -4.580 -3.479 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.833 -5.353 -3.588 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.775 -3.161 -2.987 1.00 0.00 C ATOM 0 H VAL A 34 14.464 -3.229 -3.910 1.00 0.00 H new ATOM 0 HA VAL A 34 16.455 -4.143 -5.587 1.00 0.00 H new ATOM 0 HB VAL A 34 15.892 -5.084 -2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.338 -5.352 -2.622 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.624 -6.380 -3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.474 -4.881 -4.333 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.295 -3.194 -2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.386 -2.626 -3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.822 -2.646 -2.865 1.00 0.00 H new ATOM 793 N SER A 35 14.727 -6.690 -4.330 1.00 0.00 N ATOM 794 CA SER A 35 14.338 -8.061 -4.575 1.00 0.00 C ATOM 795 C SER A 35 13.718 -8.244 -5.935 1.00 0.00 C ATOM 796 O SER A 35 14.205 -9.049 -6.727 1.00 0.00 O ATOM 797 CB SER A 35 13.362 -8.536 -3.492 1.00 0.00 C ATOM 798 OG SER A 35 12.954 -9.874 -3.715 1.00 0.00 O ATOM 0 H SER A 35 14.421 -6.320 -3.430 1.00 0.00 H new ATOM 0 HA SER A 35 15.246 -8.663 -4.543 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.835 -8.457 -2.513 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.488 -7.885 -3.477 1.00 0.00 H new ATOM 0 HG SER A 35 13.422 -10.467 -3.091 1.00 0.00 H new ATOM 804 N GLY A 36 12.671 -7.497 -6.227 1.00 0.00 N ATOM 805 CA GLY A 36 12.058 -7.617 -7.536 1.00 0.00 C ATOM 806 C GLY A 36 13.121 -7.915 -8.571 1.00 0.00 C ATOM 807 O GLY A 36 12.979 -8.814 -9.399 1.00 0.00 O ATOM 0 H GLY A 36 12.238 -6.821 -5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.312 -8.412 -7.527 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.537 -6.694 -7.791 1.00 0.00 H new ATOM 811 N VAL A 37 14.215 -7.163 -8.476 1.00 0.00 N ATOM 812 CA VAL A 37 15.354 -7.331 -9.345 1.00 0.00 C ATOM 813 C VAL A 37 16.390 -8.300 -8.765 1.00 0.00 C ATOM 814 O VAL A 37 16.617 -9.386 -9.298 1.00 0.00 O ATOM 815 CB VAL A 37 16.035 -5.976 -9.630 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.177 -6.143 -10.622 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.018 -4.969 -10.144 1.00 0.00 C ATOM 0 H VAL A 37 14.327 -6.419 -7.787 1.00 0.00 H new ATOM 0 HA VAL A 37 14.972 -7.754 -10.274 1.00 0.00 H new ATOM 0 HB VAL A 37 16.452 -5.598 -8.696 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.642 -5.175 -10.808 1.00 0.00 H new ATOM 0 HG12 VAL A 37 17.918 -6.829 -10.212 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.790 -6.545 -11.558 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.514 -4.019 -10.340 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.571 -5.342 -11.065 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.239 -4.824 -9.395 1.00 0.00 H new ATOM 827 N ALA A 38 17.049 -7.856 -7.690 1.00 0.00 N ATOM 828 CA ALA A 38 18.104 -8.613 -7.037 1.00 0.00 C ATOM 829 C ALA A 38 17.611 -9.655 -6.045 1.00 0.00 C ATOM 830 O ALA A 38 17.681 -10.860 -6.283 1.00 0.00 O ATOM 831 CB ALA A 38 19.061 -7.658 -6.332 1.00 0.00 C ATOM 0 H ALA A 38 16.859 -6.955 -7.251 1.00 0.00 H new ATOM 0 HA ALA A 38 18.608 -9.164 -7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.851 -8.229 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.502 -6.980 -7.063 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.515 -7.081 -5.585 1.00 0.00 H new ATOM 837 N SER A 39 17.177 -9.150 -4.899 1.00 0.00 N ATOM 838 CA SER A 39 16.730 -9.968 -3.784 1.00 0.00 C ATOM 839 C SER A 39 15.464 -10.785 -4.077 1.00 0.00 C ATOM 840 O SER A 39 14.856 -11.336 -3.159 1.00 0.00 O ATOM 841 CB SER A 39 16.537 -9.061 -2.575 1.00 0.00 C ATOM 842 OG SER A 39 17.050 -9.660 -1.397 1.00 0.00 O ATOM 0 H SER A 39 17.125 -8.148 -4.717 1.00 0.00 H new ATOM 0 HA SER A 39 17.499 -10.715 -3.587 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.037 -8.108 -2.749 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.477 -8.846 -2.444 1.00 0.00 H new ATOM 0 HG SER A 39 16.914 -9.056 -0.637 1.00 0.00 H new