USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 18 SER OG : rot 84:sc= 0.0676 USER MOD Single : A 19 THR OG1 : rot -104:sc= 1.26 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -90:sc= 1.26 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 28 THR OG1 : rot -53:sc= 1.04 USER MOD Single : A 30 GLN : amide:sc= -4.12! C(o=-4.1!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -3.761 -17.970 -2.884 1.00 0.00 N ATOM 2 CA ALA A 2 -3.552 -18.669 -4.184 1.00 0.00 C ATOM 3 C ALA A 2 -2.640 -19.876 -3.971 1.00 0.00 C ATOM 4 O ALA A 2 -2.056 -20.398 -4.898 1.00 0.00 O ATOM 5 CB ALA A 2 -2.903 -17.708 -5.182 1.00 0.00 C ATOM 0 HA ALA A 2 -4.513 -19.004 -4.576 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.750 -18.219 -6.133 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.554 -16.847 -5.334 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.942 -17.373 -4.792 1.00 0.00 H new ATOM 11 N VAL A 3 -2.520 -20.310 -2.748 1.00 0.00 N ATOM 12 CA VAL A 3 -1.658 -21.488 -2.415 1.00 0.00 C ATOM 13 C VAL A 3 -0.187 -21.219 -2.763 1.00 0.00 C ATOM 14 O VAL A 3 0.697 -21.887 -2.264 1.00 0.00 O ATOM 15 CB VAL A 3 -2.155 -22.736 -3.166 1.00 0.00 C ATOM 16 CG1 VAL A 3 -1.479 -23.993 -2.602 1.00 0.00 C ATOM 17 CG2 VAL A 3 -3.671 -22.862 -2.993 1.00 0.00 C ATOM 0 H VAL A 3 -2.991 -19.892 -1.946 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.726 -21.661 -1.341 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.908 -22.637 -4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.837 -24.871 -3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.399 -23.910 -2.721 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.720 -24.092 -1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.026 -23.745 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.910 -22.955 -1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.158 -21.975 -3.398 1.00 0.00 H new ATOM 27 N GLY A 4 0.098 -20.253 -3.599 1.00 0.00 N ATOM 28 CA GLY A 4 1.520 -19.965 -3.950 1.00 0.00 C ATOM 29 C GLY A 4 2.146 -18.964 -2.981 1.00 0.00 C ATOM 30 O GLY A 4 1.563 -18.565 -1.993 1.00 0.00 O ATOM 0 H GLY A 4 -0.591 -19.653 -4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.093 -20.892 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.572 -19.571 -4.965 1.00 0.00 H new ATOM 34 N ILE A 5 3.345 -18.561 -3.290 1.00 0.00 N ATOM 35 CA ILE A 5 4.086 -17.579 -2.447 1.00 0.00 C ATOM 36 C ILE A 5 3.452 -16.192 -2.580 1.00 0.00 C ATOM 37 O ILE A 5 4.018 -15.199 -2.171 1.00 0.00 O ATOM 38 CB ILE A 5 5.554 -17.581 -2.885 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.644 -17.364 -4.403 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.202 -18.921 -2.523 1.00 0.00 C ATOM 41 CD1 ILE A 5 7.107 -17.161 -4.807 1.00 0.00 C ATOM 0 H ILE A 5 3.857 -18.879 -4.113 1.00 0.00 H new ATOM 0 HA ILE A 5 4.033 -17.855 -1.394 1.00 0.00 H new ATOM 0 HB ILE A 5 6.079 -16.775 -2.372 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.227 -18.223 -4.929 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.052 -16.495 -4.692 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.246 -18.917 -2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.148 -19.072 -1.445 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.674 -19.729 -3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.169 -17.007 -5.884 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.509 -16.288 -4.292 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.686 -18.043 -4.532 1.00 0.00 H new ATOM 53 N GLY A 6 2.280 -16.133 -3.161 1.00 0.00 N ATOM 54 CA GLY A 6 1.570 -14.820 -3.344 1.00 0.00 C ATOM 55 C GLY A 6 1.650 -14.026 -2.035 1.00 0.00 C ATOM 56 O GLY A 6 1.558 -12.815 -2.009 1.00 0.00 O ATOM 0 H GLY A 6 1.776 -16.944 -3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.026 -14.255 -4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.529 -14.989 -3.619 1.00 0.00 H new ATOM 60 N ALA A 7 1.818 -14.730 -0.953 1.00 0.00 N ATOM 61 CA ALA A 7 1.908 -14.098 0.395 1.00 0.00 C ATOM 62 C ALA A 7 3.128 -13.176 0.486 1.00 0.00 C ATOM 63 O ALA A 7 3.121 -12.192 1.200 1.00 0.00 O ATOM 64 CB ALA A 7 2.112 -15.222 1.411 1.00 0.00 C ATOM 0 H ALA A 7 1.899 -15.747 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 7 1.004 -13.519 0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.183 -14.798 2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.268 -15.910 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.031 -15.760 1.179 1.00 0.00 H new ATOM 70 N LEU A 8 4.180 -13.497 -0.219 1.00 0.00 N ATOM 71 CA LEU A 8 5.414 -12.653 -0.171 1.00 0.00 C ATOM 72 C LEU A 8 5.233 -11.380 -1.006 1.00 0.00 C ATOM 73 O LEU A 8 5.534 -10.295 -0.541 1.00 0.00 O ATOM 74 CB LEU A 8 6.608 -13.459 -0.712 1.00 0.00 C ATOM 75 CG LEU A 8 6.624 -14.870 -0.101 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.891 -15.602 -0.565 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.608 -14.792 1.440 1.00 0.00 C ATOM 0 H LEU A 8 4.240 -14.312 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 8 5.600 -12.366 0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.547 -13.527 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.539 -12.944 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 8 5.737 -15.411 -0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.910 -16.604 -0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.893 -15.673 -1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.771 -15.050 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.620 -15.800 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.486 -14.247 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.707 -14.274 1.769 1.00 0.00 H new ATOM 89 N PHE A 9 4.710 -11.478 -2.207 1.00 0.00 N ATOM 90 CA PHE A 9 4.498 -10.207 -2.972 1.00 0.00 C ATOM 91 C PHE A 9 3.472 -9.378 -2.194 1.00 0.00 C ATOM 92 O PHE A 9 3.662 -8.195 -2.002 1.00 0.00 O ATOM 93 CB PHE A 9 3.970 -10.450 -4.390 1.00 0.00 C ATOM 94 CG PHE A 9 5.028 -11.164 -5.208 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.987 -10.423 -5.913 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.051 -12.563 -5.262 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.965 -11.081 -6.669 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.029 -13.221 -6.018 1.00 0.00 C ATOM 99 CZ PHE A 9 6.986 -12.479 -6.721 1.00 0.00 C ATOM 0 H PHE A 9 4.432 -12.341 -2.674 1.00 0.00 H new ATOM 0 HA PHE A 9 5.456 -9.697 -3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.059 -11.048 -4.353 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.710 -9.502 -4.860 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.971 -9.344 -5.873 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.313 -13.136 -4.720 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.703 -10.509 -7.212 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.045 -14.300 -6.059 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.741 -12.986 -7.304 1.00 0.00 H new ATOM 109 N LEU A 10 2.381 -9.951 -1.754 1.00 0.00 N ATOM 110 CA LEU A 10 1.368 -9.132 -1.021 1.00 0.00 C ATOM 111 C LEU A 10 2.013 -8.434 0.179 1.00 0.00 C ATOM 112 O LEU A 10 1.763 -7.274 0.443 1.00 0.00 O ATOM 113 CB LEU A 10 0.227 -10.043 -0.534 1.00 0.00 C ATOM 114 CG LEU A 10 -0.546 -10.650 -1.739 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.303 -11.908 -1.287 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.565 -9.640 -2.307 1.00 0.00 C ATOM 0 H LEU A 10 2.149 -10.938 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 10 0.972 -8.374 -1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.633 -10.844 0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.458 -9.472 0.093 1.00 0.00 H new ATOM 0 HG LEU A 10 0.179 -10.900 -2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.844 -12.331 -2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.593 -12.642 -0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.010 -11.644 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.092 -10.089 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.282 -9.371 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.042 -8.745 -2.643 1.00 0.00 H new ATOM 128 N GLY A 11 2.828 -9.133 0.918 1.00 0.00 N ATOM 129 CA GLY A 11 3.477 -8.518 2.110 1.00 0.00 C ATOM 130 C GLY A 11 4.189 -7.212 1.735 1.00 0.00 C ATOM 131 O GLY A 11 4.061 -6.222 2.426 1.00 0.00 O ATOM 0 H GLY A 11 3.074 -10.108 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.727 -8.321 2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.194 -9.217 2.539 1.00 0.00 H new ATOM 135 N PHE A 12 4.953 -7.184 0.667 1.00 0.00 N ATOM 136 CA PHE A 12 5.683 -5.929 0.282 1.00 0.00 C ATOM 137 C PHE A 12 4.844 -5.024 -0.633 1.00 0.00 C ATOM 138 O PHE A 12 4.915 -3.815 -0.539 1.00 0.00 O ATOM 139 CB PHE A 12 6.976 -6.280 -0.466 1.00 0.00 C ATOM 140 CG PHE A 12 7.780 -5.019 -0.727 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.570 -4.284 -1.901 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.730 -4.585 0.208 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.311 -3.120 -2.141 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.469 -3.421 -0.033 1.00 0.00 C ATOM 145 CZ PHE A 12 9.260 -2.689 -1.206 1.00 0.00 C ATOM 0 H PHE A 12 5.103 -7.977 0.043 1.00 0.00 H new ATOM 0 HA PHE A 12 5.895 -5.396 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.567 -6.983 0.121 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.739 -6.772 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.836 -4.615 -2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.892 -5.149 1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.150 -2.555 -3.047 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.201 -3.088 0.688 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.831 -1.791 -1.391 1.00 0.00 H new ATOM 155 N LEU A 13 4.054 -5.581 -1.512 1.00 0.00 N ATOM 156 CA LEU A 13 3.229 -4.721 -2.416 1.00 0.00 C ATOM 157 C LEU A 13 2.216 -3.938 -1.561 1.00 0.00 C ATOM 158 O LEU A 13 1.657 -2.947 -1.983 1.00 0.00 O ATOM 159 CB LEU A 13 2.510 -5.624 -3.460 1.00 0.00 C ATOM 160 CG LEU A 13 2.361 -4.932 -4.843 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.632 -3.588 -4.702 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.743 -4.721 -5.520 1.00 0.00 C ATOM 0 H LEU A 13 3.943 -6.586 -1.644 1.00 0.00 H new ATOM 0 HA LEU A 13 3.855 -4.009 -2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.070 -6.552 -3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.523 -5.894 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 13 1.767 -5.590 -5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.538 -3.120 -5.682 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.640 -3.755 -4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.200 -2.934 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.605 -4.235 -6.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.368 -4.094 -4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.228 -5.686 -5.666 1.00 0.00 H new ATOM 174 N GLY A 14 1.977 -4.384 -0.355 1.00 0.00 N ATOM 175 CA GLY A 14 1.002 -3.681 0.532 1.00 0.00 C ATOM 176 C GLY A 14 1.619 -2.389 1.073 1.00 0.00 C ATOM 177 O GLY A 14 0.966 -1.368 1.161 1.00 0.00 O ATOM 0 H GLY A 14 2.417 -5.208 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.092 -3.454 -0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.717 -4.331 1.359 1.00 0.00 H new ATOM 181 N ALA A 15 2.869 -2.426 1.450 1.00 0.00 N ATOM 182 CA ALA A 15 3.561 -1.227 2.008 1.00 0.00 C ATOM 183 C ALA A 15 3.459 -0.063 1.018 1.00 0.00 C ATOM 184 O ALA A 15 3.426 1.090 1.394 1.00 0.00 O ATOM 185 CB ALA A 15 5.030 -1.604 2.194 1.00 0.00 C ATOM 0 H ALA A 15 3.454 -3.259 1.393 1.00 0.00 H new ATOM 0 HA ALA A 15 3.108 -0.922 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.575 -0.753 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.105 -2.446 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.459 -1.882 1.231 1.00 0.00 H new ATOM 191 N ALA A 16 3.444 -0.370 -0.248 1.00 0.00 N ATOM 192 CA ALA A 16 3.388 0.683 -1.302 1.00 0.00 C ATOM 193 C ALA A 16 2.112 1.515 -1.174 1.00 0.00 C ATOM 194 O ALA A 16 2.154 2.729 -1.203 1.00 0.00 O ATOM 195 CB ALA A 16 3.450 -0.028 -2.655 1.00 0.00 C ATOM 0 H ALA A 16 3.469 -1.325 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 16 4.224 1.375 -1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.411 0.710 -3.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.379 -0.593 -2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.603 -0.708 -2.748 1.00 0.00 H new ATOM 201 N GLY A 17 0.978 0.885 -1.046 1.00 0.00 N ATOM 202 CA GLY A 17 -0.290 1.659 -0.935 1.00 0.00 C ATOM 203 C GLY A 17 -0.348 2.448 0.374 1.00 0.00 C ATOM 204 O GLY A 17 -0.849 3.553 0.445 1.00 0.00 O ATOM 0 H GLY A 17 0.874 -0.129 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.375 2.344 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.140 0.978 -0.990 1.00 0.00 H new ATOM 208 N SER A 18 0.122 1.825 1.421 1.00 0.00 N ATOM 209 CA SER A 18 0.082 2.426 2.788 1.00 0.00 C ATOM 210 C SER A 18 1.060 3.593 2.952 1.00 0.00 C ATOM 211 O SER A 18 0.883 4.464 3.782 1.00 0.00 O ATOM 212 CB SER A 18 0.508 1.332 3.764 1.00 0.00 C ATOM 213 OG SER A 18 -0.368 0.219 3.633 1.00 0.00 O ATOM 0 H SER A 18 0.544 0.897 1.385 1.00 0.00 H new ATOM 0 HA SER A 18 -0.924 2.806 2.968 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.535 1.027 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.484 1.710 4.786 1.00 0.00 H new ATOM 0 HG SER A 18 -0.073 -0.343 2.886 1.00 0.00 H new ATOM 219 N THR A 19 2.095 3.603 2.156 1.00 0.00 N ATOM 220 CA THR A 19 3.124 4.691 2.215 1.00 0.00 C ATOM 221 C THR A 19 2.698 5.833 1.290 1.00 0.00 C ATOM 222 O THR A 19 2.873 6.996 1.594 1.00 0.00 O ATOM 223 CB THR A 19 4.466 4.098 1.756 1.00 0.00 C ATOM 224 OG1 THR A 19 4.265 3.355 0.561 1.00 0.00 O ATOM 225 CG2 THR A 19 5.032 3.173 2.840 1.00 0.00 C ATOM 0 H THR A 19 2.277 2.889 1.451 1.00 0.00 H new ATOM 0 HA THR A 19 3.223 5.083 3.227 1.00 0.00 H new ATOM 0 HB THR A 19 5.172 4.908 1.576 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.270 2.397 0.767 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.983 2.758 2.505 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.187 3.740 3.758 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.329 2.362 3.029 1.00 0.00 H new ATOM 233 N MET A 20 2.151 5.499 0.152 1.00 0.00 N ATOM 234 CA MET A 20 1.712 6.533 -0.831 1.00 0.00 C ATOM 235 C MET A 20 0.391 7.153 -0.376 1.00 0.00 C ATOM 236 O MET A 20 0.132 8.319 -0.593 1.00 0.00 O ATOM 237 CB MET A 20 1.540 5.846 -2.188 1.00 0.00 C ATOM 238 CG MET A 20 1.230 6.896 -3.255 1.00 0.00 C ATOM 239 SD MET A 20 1.188 6.108 -4.884 1.00 0.00 S ATOM 240 CE MET A 20 1.461 7.604 -5.867 1.00 0.00 C ATOM 0 H MET A 20 1.987 4.537 -0.143 1.00 0.00 H new ATOM 0 HA MET A 20 2.451 7.330 -0.906 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.448 5.303 -2.450 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.734 5.114 -2.138 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.272 7.372 -3.045 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.986 7.681 -3.238 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.472 7.346 -6.926 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.659 8.317 -5.675 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.417 8.051 -5.592 1.00 0.00 H new ATOM 250 N GLY A 21 -0.446 6.379 0.262 1.00 0.00 N ATOM 251 CA GLY A 21 -1.755 6.913 0.747 1.00 0.00 C ATOM 252 C GLY A 21 -1.539 7.656 2.065 1.00 0.00 C ATOM 253 O GLY A 21 -2.475 8.079 2.713 1.00 0.00 O ATOM 0 H GLY A 21 -0.279 5.394 0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.185 7.584 0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.464 6.097 0.888 1.00 0.00 H new ATOM 257 N ALA A 22 -0.307 7.815 2.471 1.00 0.00 N ATOM 258 CA ALA A 22 -0.023 8.527 3.751 1.00 0.00 C ATOM 259 C ALA A 22 -0.304 10.021 3.580 1.00 0.00 C ATOM 260 O ALA A 22 -0.431 10.751 4.543 1.00 0.00 O ATOM 261 CB ALA A 22 1.446 8.328 4.129 1.00 0.00 C ATOM 0 H ALA A 22 0.517 7.482 1.970 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.661 8.125 4.538 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.655 8.848 5.064 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.649 7.264 4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.082 8.730 3.341 1.00 0.00 H new ATOM 267 N ALA A 23 -0.402 10.484 2.363 1.00 0.00 N ATOM 268 CA ALA A 23 -0.676 11.933 2.136 1.00 0.00 C ATOM 269 C ALA A 23 -2.114 12.246 2.546 1.00 0.00 C ATOM 270 O ALA A 23 -2.488 13.390 2.717 1.00 0.00 O ATOM 271 CB ALA A 23 -0.483 12.264 0.654 1.00 0.00 C ATOM 0 H ALA A 23 -0.304 9.923 1.517 1.00 0.00 H new ATOM 0 HA ALA A 23 0.012 12.532 2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.683 13.323 0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.543 12.039 0.361 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.171 11.667 0.055 1.00 0.00 H new ATOM 277 N SER A 24 -2.923 11.236 2.710 1.00 0.00 N ATOM 278 CA SER A 24 -4.345 11.457 3.114 1.00 0.00 C ATOM 279 C SER A 24 -4.414 11.677 4.626 1.00 0.00 C ATOM 280 O SER A 24 -5.030 10.915 5.346 1.00 0.00 O ATOM 281 CB SER A 24 -5.173 10.227 2.744 1.00 0.00 C ATOM 282 OG SER A 24 -4.683 9.099 3.456 1.00 0.00 O ATOM 0 H SER A 24 -2.660 10.259 2.581 1.00 0.00 H new ATOM 0 HA SER A 24 -4.740 12.333 2.599 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.223 10.395 2.985 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.117 10.046 1.671 1.00 0.00 H new ATOM 0 HG SER A 24 -3.985 8.657 2.928 1.00 0.00 H new ATOM 288 N MET A 25 -3.781 12.710 5.115 1.00 0.00 N ATOM 289 CA MET A 25 -3.803 12.986 6.584 1.00 0.00 C ATOM 290 C MET A 25 -3.400 11.727 7.360 1.00 0.00 C ATOM 291 O MET A 25 -3.020 10.728 6.783 1.00 0.00 O ATOM 292 CB MET A 25 -5.210 13.417 7.005 1.00 0.00 C ATOM 293 CG MET A 25 -5.629 14.650 6.202 1.00 0.00 C ATOM 294 SD MET A 25 -7.310 15.132 6.667 1.00 0.00 S ATOM 295 CE MET A 25 -7.270 16.800 5.968 1.00 0.00 C ATOM 0 H MET A 25 -3.247 13.378 4.559 1.00 0.00 H new ATOM 0 HA MET A 25 -3.095 13.785 6.806 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.916 12.604 6.837 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.229 13.641 8.072 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.938 15.472 6.391 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.583 14.434 5.135 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.227 17.291 6.144 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.475 17.374 6.443 1.00 0.00 H new ATOM 0 HE3 MET A 25 -7.084 16.741 4.896 1.00 0.00 H new ATOM 305 N THR A 26 -3.479 11.769 8.662 1.00 0.00 N ATOM 306 CA THR A 26 -3.098 10.575 9.470 1.00 0.00 C ATOM 307 C THR A 26 -4.111 9.454 9.232 1.00 0.00 C ATOM 308 O THR A 26 -3.751 8.332 8.936 1.00 0.00 O ATOM 309 CB THR A 26 -3.090 10.946 10.954 1.00 0.00 C ATOM 310 OG1 THR A 26 -4.348 11.500 11.310 1.00 0.00 O ATOM 311 CG2 THR A 26 -1.986 11.972 11.219 1.00 0.00 C ATOM 0 H THR A 26 -3.790 12.577 9.201 1.00 0.00 H new ATOM 0 HA THR A 26 -2.105 10.237 9.173 1.00 0.00 H new ATOM 0 HB THR A 26 -2.905 10.053 11.550 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.344 11.736 12.261 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.981 12.236 12.277 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.020 11.546 10.947 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.169 12.866 10.623 1.00 0.00 H new ATOM 319 N LEU A 27 -5.378 9.747 9.358 1.00 0.00 N ATOM 320 CA LEU A 27 -6.416 8.698 9.140 1.00 0.00 C ATOM 321 C LEU A 27 -7.796 9.363 9.106 1.00 0.00 C ATOM 322 O LEU A 27 -8.154 10.117 9.988 1.00 0.00 O ATOM 323 CB LEU A 27 -6.343 7.676 10.291 1.00 0.00 C ATOM 324 CG LEU A 27 -7.509 6.666 10.230 1.00 0.00 C ATOM 325 CD1 LEU A 27 -7.584 6.001 8.841 1.00 0.00 C ATOM 326 CD2 LEU A 27 -7.287 5.592 11.304 1.00 0.00 C ATOM 0 H LEU A 27 -5.739 10.669 9.603 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.245 8.183 8.194 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.395 7.141 10.243 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.365 8.201 11.246 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.447 7.191 10.408 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.413 5.293 8.821 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.741 6.765 8.080 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.652 5.474 8.639 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.104 4.871 11.272 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.343 5.079 11.116 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.256 6.062 12.287 1.00 0.00 H new ATOM 338 N THR A 28 -8.572 9.090 8.091 1.00 0.00 N ATOM 339 CA THR A 28 -9.928 9.707 8.001 1.00 0.00 C ATOM 340 C THR A 28 -10.722 9.032 6.880 1.00 0.00 C ATOM 341 O THR A 28 -11.643 9.601 6.330 1.00 0.00 O ATOM 342 CB THR A 28 -9.790 11.203 7.699 1.00 0.00 C ATOM 343 OG1 THR A 28 -11.059 11.731 7.342 1.00 0.00 O ATOM 344 CG2 THR A 28 -8.808 11.404 6.542 1.00 0.00 C ATOM 0 H THR A 28 -8.326 8.467 7.321 1.00 0.00 H new ATOM 0 HA THR A 28 -10.451 9.574 8.948 1.00 0.00 H new ATOM 0 HB THR A 28 -9.417 11.719 8.583 1.00 0.00 H new ATOM 0 HG1 THR A 28 -11.446 11.193 6.620 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.711 12.468 6.328 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.834 10.999 6.817 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.179 10.888 5.656 1.00 0.00 H new ATOM 352 N VAL A 29 -10.373 7.821 6.540 1.00 0.00 N ATOM 353 CA VAL A 29 -11.107 7.109 5.456 1.00 0.00 C ATOM 354 C VAL A 29 -12.524 6.778 5.931 1.00 0.00 C ATOM 355 O VAL A 29 -12.716 6.002 6.845 1.00 0.00 O ATOM 356 CB VAL A 29 -10.369 5.813 5.108 1.00 0.00 C ATOM 357 CG1 VAL A 29 -11.028 5.158 3.891 1.00 0.00 C ATOM 358 CG2 VAL A 29 -8.909 6.133 4.784 1.00 0.00 C ATOM 0 H VAL A 29 -9.611 7.294 6.966 1.00 0.00 H new ATOM 0 HA VAL A 29 -11.160 7.746 4.573 1.00 0.00 H new ATOM 0 HB VAL A 29 -10.415 5.130 5.956 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.502 4.236 3.645 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -12.070 4.932 4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.983 5.840 3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.381 5.212 4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -8.866 6.816 3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -8.438 6.599 5.649 1.00 0.00 H new ATOM 368 N GLN A 30 -13.517 7.368 5.322 1.00 0.00 N ATOM 369 CA GLN A 30 -14.923 7.090 5.740 1.00 0.00 C ATOM 370 C GLN A 30 -15.202 5.586 5.653 1.00 0.00 C ATOM 371 O GLN A 30 -14.304 4.785 5.480 1.00 0.00 O ATOM 372 CB GLN A 30 -15.908 7.856 4.838 1.00 0.00 C ATOM 373 CG GLN A 30 -15.637 7.565 3.344 1.00 0.00 C ATOM 374 CD GLN A 30 -14.407 8.342 2.863 1.00 0.00 C ATOM 375 OE1 GLN A 30 -13.554 7.797 2.191 1.00 0.00 O ATOM 376 NE2 GLN A 30 -14.282 9.601 3.180 1.00 0.00 N ATOM 0 H GLN A 30 -13.416 8.031 4.553 1.00 0.00 H new ATOM 0 HA GLN A 30 -15.057 7.422 6.769 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.930 7.572 5.087 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -15.820 8.926 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -15.480 6.496 3.198 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -16.507 7.844 2.749 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.998 10.058 3.744 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -13.468 10.128 2.864 1.00 0.00 H new ATOM 385 N ALA A 31 -16.443 5.195 5.769 1.00 0.00 N ATOM 386 CA ALA A 31 -16.781 3.744 5.693 1.00 0.00 C ATOM 387 C ALA A 31 -18.299 3.580 5.598 1.00 0.00 C ATOM 388 O ALA A 31 -18.973 3.369 6.586 1.00 0.00 O ATOM 389 CB ALA A 31 -16.268 3.034 6.946 1.00 0.00 C ATOM 0 H ALA A 31 -17.238 5.818 5.913 1.00 0.00 H new ATOM 0 HA ALA A 31 -16.312 3.307 4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -16.515 1.974 6.890 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -15.186 3.152 7.014 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -16.736 3.470 7.829 1.00 0.00 H new TER 395 ALA A 31