USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=9 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 Set 1.1: A -6 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Set 1.2: A -9 LYS NZ :NH3+ -133:sc= -0.515 (180deg=-3.05!) USER MOD Single : A -5 GLN :FLIP amide:sc= -0.502 F(o=-1.2,f=-0.5) USER MOD Single : A -7 MET CE :methyl -162:sc= -1.13 (180deg=-1.27) 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= -0.316 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= 0 X(o=0,f=0.0046) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ 134:sc= 0.311 (180deg=0.0131) USER MOD Single : A -16 SER OG : rot 180:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 30.980 21.358 13.617 1.00 0.00 N ATOM 35 CA SER A -16 30.967 19.954 14.007 1.00 0.00 C ATOM 36 C SER A -16 29.552 19.502 14.356 1.00 0.00 C ATOM 37 O SER A -16 29.021 19.846 15.413 1.00 0.00 O ATOM 38 CB SER A -16 31.898 19.723 15.198 1.00 0.00 C ATOM 39 OG SER A -16 32.937 20.686 15.227 1.00 0.00 O ATOM 0 H1 SER A -16 31.763 21.845 14.099 1.00 0.00 H new ATOM 0 H2 SER A -16 31.108 21.431 12.587 1.00 0.00 H new ATOM 0 H3 SER A -16 30.079 21.801 13.886 1.00 0.00 H new ATOM 0 HA SER A -16 31.321 19.364 13.161 1.00 0.00 H new ATOM 0 HB2 SER A -16 31.327 19.772 16.125 1.00 0.00 H new ATOM 0 HB3 SER A -16 32.327 18.723 15.140 1.00 0.00 H new ATOM 0 HG SER A -16 33.517 20.518 15.998 1.00 0.00 H new ATOM 45 N VAL A -15 28.948 18.722 13.466 1.00 0.00 N ATOM 46 CA VAL A -15 27.595 18.228 13.685 1.00 0.00 C ATOM 47 C VAL A -15 27.620 16.833 14.289 1.00 0.00 C ATOM 48 O VAL A -15 26.673 16.417 14.958 1.00 0.00 O ATOM 49 CB VAL A -15 26.785 18.197 12.375 1.00 0.00 C ATOM 50 CG1 VAL A -15 25.326 17.880 12.655 1.00 0.00 C ATOM 51 CG2 VAL A -15 26.918 19.520 11.635 1.00 0.00 C ATOM 0 H VAL A -15 29.373 18.419 12.589 1.00 0.00 H new ATOM 0 HA VAL A -15 27.113 18.916 14.379 1.00 0.00 H new ATOM 0 HB VAL A -15 27.187 17.408 11.740 1.00 0.00 H new ATOM 0 HG11 VAL A -15 24.771 17.863 11.717 1.00 0.00 H new ATOM 0 HG12 VAL A -15 25.252 16.906 13.139 1.00 0.00 H new ATOM 0 HG13 VAL A -15 24.907 18.643 13.311 1.00 0.00 H new ATOM 0 HG21 VAL A -15 26.340 19.480 10.712 1.00 0.00 H new ATOM 0 HG22 VAL A -15 26.543 20.328 12.264 1.00 0.00 H new ATOM 0 HG23 VAL A -15 27.967 19.701 11.398 1.00 0.00 H new ATOM 61 N LYS A -14 28.720 16.124 14.078 1.00 0.00 N ATOM 62 CA LYS A -14 28.879 14.790 14.633 1.00 0.00 C ATOM 63 C LYS A -14 29.371 14.899 16.067 1.00 0.00 C ATOM 64 O LYS A -14 28.967 14.131 16.938 1.00 0.00 O ATOM 65 CB LYS A -14 29.858 13.967 13.795 1.00 0.00 C ATOM 66 CG LYS A -14 29.610 12.469 13.870 1.00 0.00 C ATOM 67 CD LYS A -14 30.898 11.699 14.117 1.00 0.00 C ATOM 68 CE LYS A -14 31.250 11.664 15.596 1.00 0.00 C ATOM 69 NZ LYS A -14 32.716 11.517 15.814 1.00 0.00 N ATOM 0 H LYS A -14 29.514 16.451 13.527 1.00 0.00 H new ATOM 0 HA LYS A -14 27.915 14.281 14.618 1.00 0.00 H new ATOM 0 HB2 LYS A -14 29.792 14.287 12.755 1.00 0.00 H new ATOM 0 HB3 LYS A -14 30.874 14.176 14.128 1.00 0.00 H new ATOM 0 HG2 LYS A -14 28.900 12.257 14.669 1.00 0.00 H new ATOM 0 HG3 LYS A -14 29.154 12.128 12.940 1.00 0.00 H new ATOM 0 HD2 LYS A -14 30.792 10.681 13.743 1.00 0.00 H new ATOM 0 HD3 LYS A -14 31.712 12.161 13.559 1.00 0.00 H new ATOM 0 HE2 LYS A -14 30.902 12.580 16.074 1.00 0.00 H new ATOM 0 HE3 LYS A -14 30.727 10.836 16.074 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 32.915 11.497 16.835 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 33.044 10.631 15.380 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 33.214 12.320 15.380 1.00 0.00 H new ATOM 83 N GLU A -13 30.233 15.884 16.303 1.00 0.00 N ATOM 84 CA GLU A -13 30.768 16.126 17.630 1.00 0.00 C ATOM 85 C GLU A -13 29.727 16.836 18.480 1.00 0.00 C ATOM 86 O GLU A -13 29.603 16.583 19.678 1.00 0.00 O ATOM 87 CB GLU A -13 32.047 16.960 17.552 1.00 0.00 C ATOM 88 CG GLU A -13 33.291 16.140 17.253 1.00 0.00 C ATOM 89 CD GLU A -13 33.759 15.332 18.448 1.00 0.00 C ATOM 90 OE1 GLU A -13 32.941 15.100 19.363 1.00 0.00 O ATOM 91 OE2 GLU A -13 34.941 14.933 18.469 1.00 0.00 O ATOM 0 H GLU A -13 30.574 16.526 15.588 1.00 0.00 H new ATOM 0 HA GLU A -13 31.014 15.169 18.090 1.00 0.00 H new ATOM 0 HB2 GLU A -13 31.929 17.720 16.780 1.00 0.00 H new ATOM 0 HB3 GLU A -13 32.187 17.485 18.497 1.00 0.00 H new ATOM 0 HG2 GLU A -13 33.086 15.466 16.421 1.00 0.00 H new ATOM 0 HG3 GLU A -13 34.092 16.806 16.933 1.00 0.00 H new ATOM 98 N LEU A -12 28.971 17.718 17.839 1.00 0.00 N ATOM 99 CA LEU A -12 27.922 18.462 18.519 1.00 0.00 C ATOM 100 C LEU A -12 26.736 17.556 18.829 1.00 0.00 C ATOM 101 O LEU A -12 25.983 17.802 19.770 1.00 0.00 O ATOM 102 CB LEU A -12 27.468 19.647 17.664 1.00 0.00 C ATOM 103 CG LEU A -12 26.350 20.493 18.272 1.00 0.00 C ATOM 104 CD1 LEU A -12 26.871 21.298 19.452 1.00 0.00 C ATOM 105 CD2 LEU A -12 25.748 21.414 17.220 1.00 0.00 C ATOM 0 H LEU A -12 29.066 17.935 16.847 1.00 0.00 H new ATOM 0 HA LEU A -12 28.326 18.840 19.458 1.00 0.00 H new ATOM 0 HB2 LEU A -12 28.328 20.290 17.476 1.00 0.00 H new ATOM 0 HB3 LEU A -12 27.133 19.271 16.697 1.00 0.00 H new ATOM 0 HG LEU A -12 25.568 19.824 18.632 1.00 0.00 H new ATOM 0 HD11 LEU A -12 26.061 21.894 19.872 1.00 0.00 H new ATOM 0 HD12 LEU A -12 27.255 20.620 20.214 1.00 0.00 H new ATOM 0 HD13 LEU A -12 27.671 21.958 19.117 1.00 0.00 H new ATOM 0 HD21 LEU A -12 24.953 22.009 17.670 1.00 0.00 H new ATOM 0 HD22 LEU A -12 26.521 22.076 16.830 1.00 0.00 H new ATOM 0 HD23 LEU A -12 25.338 20.817 16.406 1.00 0.00 H new ATOM 117 N ASN A -11 26.579 16.506 18.031 1.00 0.00 N ATOM 118 CA ASN A -11 25.487 15.559 18.220 1.00 0.00 C ATOM 119 C ASN A -11 25.663 14.775 19.516 1.00 0.00 C ATOM 120 O ASN A -11 24.690 14.307 20.107 1.00 0.00 O ATOM 121 CB ASN A -11 25.402 14.599 17.032 1.00 0.00 C ATOM 122 CG ASN A -11 24.148 14.812 16.205 1.00 0.00 C ATOM 123 OD1 ASN A -11 23.893 15.912 15.718 1.00 0.00 O ATOM 124 ND2 ASN A -11 23.360 13.756 16.043 1.00 0.00 N ATOM 0 H ASN A -11 27.194 16.289 17.247 1.00 0.00 H new ATOM 0 HA ASN A -11 24.557 16.124 18.285 1.00 0.00 H new ATOM 0 HB2 ASN A -11 26.279 14.731 16.398 1.00 0.00 H new ATOM 0 HB3 ASN A -11 25.424 13.572 17.396 1.00 0.00 H new ATOM 0 HD21 ASN A -11 22.503 13.838 15.496 1.00 0.00 H new ATOM 0 HD22 ASN A -11 23.611 12.862 16.466 1.00 0.00 H new ATOM 131 N VAL A -10 26.908 14.640 19.952 1.00 0.00 N ATOM 132 CA VAL A -10 27.214 13.916 21.179 1.00 0.00 C ATOM 133 C VAL A -10 26.790 14.719 22.404 1.00 0.00 C ATOM 134 O VAL A -10 26.104 14.206 23.288 1.00 0.00 O ATOM 135 CB VAL A -10 28.717 13.593 21.287 1.00 0.00 C ATOM 136 CG1 VAL A -10 28.986 12.700 22.489 1.00 0.00 C ATOM 137 CG2 VAL A -10 29.217 12.941 20.007 1.00 0.00 C ATOM 0 H VAL A -10 27.724 15.023 19.474 1.00 0.00 H new ATOM 0 HA VAL A -10 26.654 12.981 21.143 1.00 0.00 H new ATOM 0 HB VAL A -10 29.261 14.527 21.428 1.00 0.00 H new ATOM 0 HG11 VAL A -10 30.052 12.482 22.549 1.00 0.00 H new ATOM 0 HG12 VAL A -10 28.668 13.209 23.399 1.00 0.00 H new ATOM 0 HG13 VAL A -10 28.431 11.768 22.381 1.00 0.00 H new ATOM 0 HG21 VAL A -10 30.280 12.720 20.102 1.00 0.00 H new ATOM 0 HG22 VAL A -10 28.669 12.015 19.832 1.00 0.00 H new ATOM 0 HG23 VAL A -10 29.061 13.619 19.168 1.00 0.00 H new ATOM 147 N LYS A -9 27.201 15.982 22.447 1.00 0.00 N ATOM 148 CA LYS A -9 26.860 16.858 23.562 1.00 0.00 C ATOM 149 C LYS A -9 25.347 16.993 23.703 1.00 0.00 C ATOM 150 O LYS A -9 24.815 17.018 24.812 1.00 0.00 O ATOM 151 CB LYS A -9 27.491 18.237 23.366 1.00 0.00 C ATOM 152 CG LYS A -9 29.001 18.195 23.186 1.00 0.00 C ATOM 153 CD LYS A -9 29.703 17.769 24.465 1.00 0.00 C ATOM 154 CE LYS A -9 30.853 16.817 24.181 1.00 0.00 C ATOM 155 NZ LYS A -9 30.392 15.577 23.496 1.00 0.00 N ATOM 0 H LYS A -9 27.770 16.421 21.724 1.00 0.00 H new ATOM 0 HA LYS A -9 27.254 16.413 24.476 1.00 0.00 H new ATOM 0 HB2 LYS A -9 27.042 18.712 22.494 1.00 0.00 H new ATOM 0 HB3 LYS A -9 27.253 18.862 24.227 1.00 0.00 H new ATOM 0 HG2 LYS A -9 29.254 17.502 22.383 1.00 0.00 H new ATOM 0 HG3 LYS A -9 29.360 19.179 22.883 1.00 0.00 H new ATOM 0 HD2 LYS A -9 30.079 18.650 24.985 1.00 0.00 H new ATOM 0 HD3 LYS A -9 28.987 17.287 25.131 1.00 0.00 H new ATOM 0 HE2 LYS A -9 31.595 17.319 23.561 1.00 0.00 H new ATOM 0 HE3 LYS A -9 31.345 16.553 25.117 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 30.811 14.747 23.962 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 29.355 15.517 23.548 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 30.688 15.600 22.499 1.00 0.00 H new ATOM 169 N GLU A -8 24.660 17.077 22.567 1.00 0.00 N ATOM 170 CA GLU A -8 23.208 17.206 22.560 1.00 0.00 C ATOM 171 C GLU A -8 22.556 16.004 23.227 1.00 0.00 C ATOM 172 O GLU A -8 22.009 16.104 24.325 1.00 0.00 O ATOM 173 CB GLU A -8 22.695 17.354 21.125 1.00 0.00 C ATOM 174 CG GLU A -8 22.131 18.732 20.821 1.00 0.00 C ATOM 175 CD GLU A -8 22.525 19.232 19.444 1.00 0.00 C ATOM 176 OE1 GLU A -8 22.264 18.514 18.456 1.00 0.00 O ATOM 177 OE2 GLU A -8 23.094 20.339 19.355 1.00 0.00 O ATOM 0 H GLU A -8 25.086 17.058 21.641 1.00 0.00 H new ATOM 0 HA GLU A -8 22.942 18.100 23.125 1.00 0.00 H new ATOM 0 HB2 GLU A -8 23.510 17.143 20.433 1.00 0.00 H new ATOM 0 HB3 GLU A -8 21.923 16.606 20.945 1.00 0.00 H new ATOM 0 HG2 GLU A -8 21.044 18.700 20.895 1.00 0.00 H new ATOM 0 HG3 GLU A -8 22.481 19.438 21.574 1.00 0.00 H new ATOM 184 N MET A -7 22.626 14.870 22.551 1.00 0.00 N ATOM 185 CA MET A -7 22.051 13.629 23.060 1.00 0.00 C ATOM 186 C MET A -7 22.540 13.339 24.477 1.00 0.00 C ATOM 187 O MET A -7 21.840 12.707 25.270 1.00 0.00 O ATOM 188 CB MET A -7 22.410 12.459 22.139 1.00 0.00 C ATOM 189 CG MET A -7 23.901 12.166 22.081 1.00 0.00 C ATOM 190 SD MET A -7 24.300 10.472 22.559 1.00 0.00 S ATOM 191 CE MET A -7 25.372 10.761 23.965 1.00 0.00 C ATOM 0 H MET A -7 23.078 14.780 21.641 1.00 0.00 H new ATOM 0 HA MET A -7 20.968 13.747 23.085 1.00 0.00 H new ATOM 0 HB2 MET A -7 21.886 11.566 22.479 1.00 0.00 H new ATOM 0 HB3 MET A -7 22.051 12.676 21.133 1.00 0.00 H new ATOM 0 HG2 MET A -7 24.263 12.348 21.069 1.00 0.00 H new ATOM 0 HG3 MET A -7 24.428 12.858 22.738 1.00 0.00 H new ATOM 0 HE1 MET A -7 25.949 9.860 24.174 1.00 0.00 H new ATOM 0 HE2 MET A -7 26.051 11.584 23.742 1.00 0.00 H new ATOM 0 HE3 MET A -7 24.769 11.015 24.836 1.00 0.00 H new ATOM 201 N LYS A -6 23.745 13.812 24.788 1.00 0.00 N ATOM 202 CA LYS A -6 24.332 13.607 26.108 1.00 0.00 C ATOM 203 C LYS A -6 23.388 14.089 27.204 1.00 0.00 C ATOM 204 O LYS A -6 22.886 13.293 27.997 1.00 0.00 O ATOM 205 CB LYS A -6 25.674 14.338 26.211 1.00 0.00 C ATOM 206 CG LYS A -6 26.879 13.416 26.101 1.00 0.00 C ATOM 207 CD LYS A -6 28.182 14.198 26.133 1.00 0.00 C ATOM 208 CE LYS A -6 29.248 13.475 26.944 1.00 0.00 C ATOM 209 NZ LYS A -6 30.283 12.854 26.072 1.00 0.00 N ATOM 0 H LYS A -6 24.333 14.340 24.143 1.00 0.00 H new ATOM 0 HA LYS A -6 24.498 12.538 26.244 1.00 0.00 H new ATOM 0 HB2 LYS A -6 25.730 15.091 25.424 1.00 0.00 H new ATOM 0 HB3 LYS A -6 25.718 14.868 27.163 1.00 0.00 H new ATOM 0 HG2 LYS A -6 26.865 12.697 26.920 1.00 0.00 H new ATOM 0 HG3 LYS A -6 26.818 12.845 25.174 1.00 0.00 H new ATOM 0 HD2 LYS A -6 28.540 14.352 25.115 1.00 0.00 H new ATOM 0 HD3 LYS A -6 28.005 15.185 26.561 1.00 0.00 H new ATOM 0 HE2 LYS A -6 29.724 14.178 27.627 1.00 0.00 H new ATOM 0 HE3 LYS A -6 28.779 12.704 27.556 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 30.912 12.260 26.649 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 29.821 12.267 25.348 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 30.840 13.600 25.609 1.00 0.00 H new ATOM 223 N GLN A -5 23.148 15.396 27.243 1.00 0.00 N ATOM 224 CA GLN A -5 22.263 15.976 28.243 1.00 0.00 C ATOM 225 C GLN A -5 20.802 15.921 27.801 1.00 0.00 C ATOM 226 O GLN A -5 19.952 16.625 28.345 1.00 0.00 O ATOM 227 CB GLN A -5 22.648 17.424 28.480 1.00 0.00 C ATOM 228 CG GLN A -5 23.993 17.598 29.166 1.00 0.00 C ATOM 229 CD GLN A -5 25.118 17.861 28.185 1.00 0.00 C ATOM 230 OE1 GLN A -5 26.096 16.962 28.149 1.00 0.00 O flip ATOM 231 NE2 GLN A -5 25.110 18.861 27.466 1.00 0.00 N flip ATOM 0 H GLN A -5 23.554 16.071 26.595 1.00 0.00 H new ATOM 0 HA GLN A -5 22.369 15.395 29.159 1.00 0.00 H new ATOM 0 HB2 GLN A -5 22.669 17.946 27.523 1.00 0.00 H new ATOM 0 HB3 GLN A -5 21.877 17.900 29.086 1.00 0.00 H new ATOM 0 HG2 GLN A -5 23.932 18.425 29.873 1.00 0.00 H new ATOM 0 HG3 GLN A -5 24.221 16.702 29.743 1.00 0.00 H new ATOM 0 HE21 GLN A -5 24.339 19.526 27.526 1.00 0.00 H new ATOM 0 HE22 GLN A -5 25.874 19.024 26.811 1.00 0.00 H new ATOM 240 N LEU A -4 20.520 15.076 26.826 1.00 0.00 N ATOM 241 CA LEU A -4 19.164 14.915 26.314 1.00 0.00 C ATOM 242 C LEU A -4 18.423 13.841 27.091 1.00 0.00 C ATOM 243 O LEU A -4 17.326 14.063 27.604 1.00 0.00 O ATOM 244 CB LEU A -4 19.192 14.564 24.826 1.00 0.00 C ATOM 245 CG LEU A -4 18.074 15.191 23.991 1.00 0.00 C ATOM 246 CD1 LEU A -4 16.712 14.841 24.571 1.00 0.00 C ATOM 247 CD2 LEU A -4 18.251 16.700 23.914 1.00 0.00 C ATOM 0 H LEU A -4 21.214 14.486 26.368 1.00 0.00 H new ATOM 0 HA LEU A -4 18.637 15.861 26.440 1.00 0.00 H new ATOM 0 HB2 LEU A -4 20.151 14.876 24.413 1.00 0.00 H new ATOM 0 HB3 LEU A -4 19.137 13.480 24.723 1.00 0.00 H new ATOM 0 HG LEU A -4 18.130 14.785 22.981 1.00 0.00 H new ATOM 0 HD11 LEU A -4 15.930 15.296 23.963 1.00 0.00 H new ATOM 0 HD12 LEU A -4 16.585 13.758 24.574 1.00 0.00 H new ATOM 0 HD13 LEU A -4 16.644 15.217 25.592 1.00 0.00 H new ATOM 0 HD21 LEU A -4 17.447 17.131 23.316 1.00 0.00 H new ATOM 0 HD22 LEU A -4 18.222 17.121 24.919 1.00 0.00 H new ATOM 0 HD23 LEU A -4 19.211 16.931 23.451 1.00 0.00 H new ATOM 706 N GLY A 29 10.085 -0.281 0.732 1.00 0.00 N ATOM 707 CA GLY A 29 10.258 0.034 -0.675 1.00 0.00 C ATOM 708 C GLY A 29 11.560 -0.506 -1.235 1.00 0.00 C ATOM 709 O GLY A 29 11.604 -0.984 -2.368 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.423 -0.379 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.230 1.115 -0.808 1.00 0.00 H new ATOM 713 N ILE A 30 12.621 -0.427 -0.440 1.00 0.00 N ATOM 714 CA ILE A 30 13.930 -0.912 -0.862 1.00 0.00 C ATOM 715 C ILE A 30 13.891 -2.405 -1.165 1.00 0.00 C ATOM 716 O ILE A 30 14.513 -2.872 -2.119 1.00 0.00 O ATOM 717 CB ILE A 30 15.004 -0.641 0.211 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.985 0.831 0.627 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.381 -1.033 -0.304 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.185 1.789 -0.528 1.00 0.00 C ATOM 0 H ILE A 30 12.601 -0.032 0.500 1.00 0.00 H new ATOM 0 HA ILE A 30 14.192 -0.368 -1.770 1.00 0.00 H new ATOM 0 HB ILE A 30 14.779 -1.249 1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.033 1.051 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.766 1.001 1.368 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.127 -0.835 0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.388 -2.094 -0.552 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.616 -0.451 -1.195 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.160 2.814 -0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.149 1.596 -0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.390 1.647 -1.260 1.00 0.00 H new ATOM 732 N ASN A 31 13.158 -3.151 -0.346 1.00 0.00 N ATOM 733 CA ASN A 31 13.036 -4.594 -0.526 1.00 0.00 C ATOM 734 C ASN A 31 12.448 -4.920 -1.894 1.00 0.00 C ATOM 735 O ASN A 31 12.955 -5.785 -2.609 1.00 0.00 O ATOM 736 CB ASN A 31 12.165 -5.196 0.578 1.00 0.00 C ATOM 737 CG ASN A 31 12.726 -6.499 1.112 1.00 0.00 C ATOM 738 OD1 ASN A 31 12.185 -7.574 0.850 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.816 -6.410 1.864 1.00 0.00 N ATOM 0 H ASN A 31 12.639 -2.781 0.450 1.00 0.00 H new ATOM 0 HA ASN A 31 14.033 -5.030 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.074 -4.481 1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.160 -5.368 0.191 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.239 -7.254 2.251 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.231 -5.498 2.055 1.00 0.00 H new ATOM 746 N SER A 32 11.376 -4.222 -2.254 1.00 0.00 N ATOM 747 CA SER A 32 10.722 -4.436 -3.539 1.00 0.00 C ATOM 748 C SER A 32 11.682 -4.152 -4.688 1.00 0.00 C ATOM 749 O SER A 32 11.619 -4.792 -5.737 1.00 0.00 O ATOM 750 CB SER A 32 9.483 -3.545 -3.659 1.00 0.00 C ATOM 751 OG SER A 32 8.306 -4.258 -3.320 1.00 0.00 O ATOM 0 H SER A 32 10.942 -3.504 -1.674 1.00 0.00 H new ATOM 0 HA SER A 32 10.415 -5.480 -3.595 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.589 -2.680 -3.004 1.00 0.00 H new ATOM 0 HB3 SER A 32 9.401 -3.166 -4.678 1.00 0.00 H new ATOM 0 HG SER A 32 7.529 -3.666 -3.403 1.00 0.00 H new ATOM 757 N PHE A 33 12.573 -3.187 -4.480 1.00 0.00 N ATOM 758 CA PHE A 33 13.550 -2.816 -5.495 1.00 0.00 C ATOM 759 C PHE A 33 14.495 -3.975 -5.792 1.00 0.00 C ATOM 760 O PHE A 33 14.731 -4.319 -6.951 1.00 0.00 O ATOM 761 CB PHE A 33 14.349 -1.595 -5.038 1.00 0.00 C ATOM 762 CG PHE A 33 13.795 -0.292 -5.539 1.00 0.00 C ATOM 763 CD1 PHE A 33 13.952 0.077 -6.864 1.00 0.00 C ATOM 764 CD2 PHE A 33 13.120 0.562 -4.682 1.00 0.00 C ATOM 765 CE1 PHE A 33 13.443 1.275 -7.328 1.00 0.00 C ATOM 766 CE2 PHE A 33 12.608 1.762 -5.141 1.00 0.00 C ATOM 767 CZ PHE A 33 12.771 2.119 -6.466 1.00 0.00 C ATOM 0 H PHE A 33 12.637 -2.648 -3.616 1.00 0.00 H new ATOM 0 HA PHE A 33 13.011 -2.569 -6.410 1.00 0.00 H new ATOM 0 HB2 PHE A 33 14.374 -1.575 -3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 33 15.379 -1.697 -5.379 1.00 0.00 H new ATOM 0 HD1 PHE A 33 14.478 -0.578 -7.542 1.00 0.00 H new ATOM 0 HD2 PHE A 33 12.992 0.288 -3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 33 13.571 1.551 -8.364 1.00 0.00 H new ATOM 0 HE2 PHE A 33 12.081 2.419 -4.465 1.00 0.00 H new ATOM 0 HZ PHE A 33 12.374 3.056 -6.827 1.00 0.00 H new ATOM 777 N VAL A 34 15.034 -4.575 -4.735 1.00 0.00 N ATOM 778 CA VAL A 34 15.957 -5.695 -4.881 1.00 0.00 C ATOM 779 C VAL A 34 15.338 -6.808 -5.719 1.00 0.00 C ATOM 780 O VAL A 34 15.718 -7.002 -6.868 1.00 0.00 O ATOM 781 CB VAL A 34 16.380 -6.259 -3.510 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.425 -7.353 -3.677 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.904 -5.145 -2.616 1.00 0.00 C ATOM 0 H VAL A 34 14.848 -4.305 -3.769 1.00 0.00 H new ATOM 0 HA VAL A 34 16.843 -5.315 -5.390 1.00 0.00 H new ATOM 0 HB VAL A 34 15.504 -6.698 -3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.709 -7.737 -2.697 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.011 -8.163 -4.278 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.304 -6.944 -4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.198 -5.560 -1.652 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.767 -4.676 -3.088 1.00 0.00 H new ATOM 0 HG23 VAL A 34 16.122 -4.400 -2.467 1.00 0.00 H new ATOM 793 N SER A 35 14.399 -7.549 -5.138 1.00 0.00 N ATOM 794 CA SER A 35 13.764 -8.648 -5.832 1.00 0.00 C ATOM 795 C SER A 35 13.296 -8.262 -7.211 1.00 0.00 C ATOM 796 O SER A 35 13.701 -8.886 -8.192 1.00 0.00 O ATOM 797 CB SER A 35 12.585 -9.188 -5.016 1.00 0.00 C ATOM 798 OG SER A 35 11.852 -10.155 -5.747 1.00 0.00 O ATOM 0 H SER A 35 14.065 -7.402 -4.185 1.00 0.00 H new ATOM 0 HA SER A 35 14.517 -9.428 -5.946 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.953 -9.631 -4.091 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.927 -8.365 -4.736 1.00 0.00 H new ATOM 0 HG SER A 35 12.066 -11.050 -5.411 1.00 0.00 H new ATOM 804 N GLY A 36 12.471 -7.237 -7.307 1.00 0.00 N ATOM 805 CA GLY A 36 12.015 -6.812 -8.616 1.00 0.00 C ATOM 806 C GLY A 36 13.112 -7.036 -9.637 1.00 0.00 C ATOM 807 O GLY A 36 12.881 -7.570 -10.722 1.00 0.00 O ATOM 0 H GLY A 36 12.112 -6.697 -6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.122 -7.369 -8.899 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.738 -5.758 -8.591 1.00 0.00 H new ATOM 811 N VAL A 37 14.325 -6.657 -9.240 1.00 0.00 N ATOM 812 CA VAL A 37 15.502 -6.835 -10.051 1.00 0.00 C ATOM 813 C VAL A 37 16.200 -8.169 -9.769 1.00 0.00 C ATOM 814 O VAL A 37 16.211 -9.073 -10.604 1.00 0.00 O ATOM 815 CB VAL A 37 16.504 -5.683 -9.830 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.713 -5.837 -10.742 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.829 -4.339 -10.053 1.00 0.00 C ATOM 0 H VAL A 37 14.508 -6.216 -8.339 1.00 0.00 H new ATOM 0 HA VAL A 37 15.166 -6.834 -11.088 1.00 0.00 H new ATOM 0 HB VAL A 37 16.851 -5.725 -8.798 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.406 -5.014 -10.569 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.212 -6.782 -10.528 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.388 -5.825 -11.782 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.551 -3.538 -9.893 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.450 -4.287 -11.074 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.001 -4.227 -9.353 1.00 0.00 H new ATOM 827 N ALA A 38 16.821 -8.252 -8.588 1.00 0.00 N ATOM 828 CA ALA A 38 17.577 -9.421 -8.170 1.00 0.00 C ATOM 829 C ALA A 38 16.730 -10.531 -7.569 1.00 0.00 C ATOM 830 O ALA A 38 16.524 -11.586 -8.170 1.00 0.00 O ATOM 831 CB ALA A 38 18.652 -9.012 -7.170 1.00 0.00 C ATOM 0 H ALA A 38 16.809 -7.502 -7.897 1.00 0.00 H new ATOM 0 HA ALA A 38 18.020 -9.828 -9.079 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.215 -9.893 -6.861 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.328 -8.294 -7.635 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.183 -8.556 -6.298 1.00 0.00 H new ATOM 837 N SER A 39 16.306 -10.284 -6.339 1.00 0.00 N ATOM 838 CA SER A 39 15.544 -11.237 -5.549 1.00 0.00 C ATOM 839 C SER A 39 14.155 -11.554 -6.121 1.00 0.00 C ATOM 840 O SER A 39 13.327 -12.158 -5.440 1.00 0.00 O ATOM 841 CB SER A 39 15.452 -10.706 -4.123 1.00 0.00 C ATOM 842 OG SER A 39 15.444 -11.765 -3.179 1.00 0.00 O ATOM 0 H SER A 39 16.484 -9.404 -5.856 1.00 0.00 H new ATOM 0 HA SER A 39 16.071 -12.191 -5.572 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.295 -10.045 -3.924 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.546 -10.110 -4.012 1.00 0.00 H new ATOM 0 HG SER A 39 15.386 -11.395 -2.273 1.00 0.00 H new