USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00343 X(o=-0.0034,f=0) USER MOD Single : A 17 MET CE :methyl -149:sc= -0.324 (180deg=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.3) USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= -0.0089 (180deg=-0.113) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -15.592 5.310 0.646 1.00 0.00 N ATOM 43 CA ALA A 4 -14.344 5.924 1.082 1.00 0.00 C ATOM 44 C ALA A 4 -13.545 4.974 1.967 1.00 0.00 C ATOM 45 O ALA A 4 -12.347 4.778 1.762 1.00 0.00 O ATOM 46 CB ALA A 4 -14.625 7.225 1.820 1.00 0.00 C ATOM 0 HA ALA A 4 -13.747 6.143 0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.684 7.672 2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.148 7.914 1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.245 7.021 2.693 1.00 0.00 H new ATOM 52 N VAL A 5 -14.215 4.386 2.954 1.00 0.00 N ATOM 53 CA VAL A 5 -13.567 3.456 3.870 1.00 0.00 C ATOM 54 C VAL A 5 -13.042 2.231 3.130 1.00 0.00 C ATOM 55 O VAL A 5 -11.965 1.720 3.438 1.00 0.00 O ATOM 56 CB VAL A 5 -14.532 2.997 4.980 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.740 2.295 4.380 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.814 2.090 5.968 1.00 0.00 C ATOM 0 H VAL A 5 -15.207 4.538 3.139 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.731 3.989 4.323 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.884 3.877 5.519 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.410 1.978 5.179 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.266 2.980 3.715 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.411 1.423 3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.510 1.775 6.745 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.432 1.213 5.446 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.984 2.631 6.422 1.00 0.00 H new ATOM 68 N PHE A 6 -13.810 1.764 2.151 1.00 0.00 N ATOM 69 CA PHE A 6 -13.422 0.598 1.366 1.00 0.00 C ATOM 70 C PHE A 6 -12.127 0.861 0.604 1.00 0.00 C ATOM 71 O PHE A 6 -11.161 0.106 0.718 1.00 0.00 O ATOM 72 CB PHE A 6 -14.536 0.223 0.386 1.00 0.00 C ATOM 73 CG PHE A 6 -15.654 -0.557 1.018 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.678 0.094 1.687 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.679 -1.940 0.943 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.708 -0.621 2.270 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.707 -2.660 1.523 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.721 -2.000 2.188 1.00 0.00 C ATOM 0 H PHE A 6 -14.704 2.175 1.883 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.256 -0.232 2.053 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.943 1.133 -0.055 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -14.110 -0.363 -0.429 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.672 1.172 1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.887 -2.461 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.501 -0.102 2.788 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.717 -3.738 1.456 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.523 -2.561 2.644 1.00 0.00 H new ATOM 88 N THR A 7 -12.114 1.938 -0.175 1.00 0.00 N ATOM 89 CA THR A 7 -10.939 2.301 -0.958 1.00 0.00 C ATOM 90 C THR A 7 -9.778 2.699 -0.054 1.00 0.00 C ATOM 91 O THR A 7 -8.626 2.355 -0.320 1.00 0.00 O ATOM 92 CB THR A 7 -11.244 3.462 -1.923 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.080 3.773 -2.698 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.696 4.697 -1.159 1.00 0.00 C ATOM 0 H THR A 7 -12.904 2.574 -0.281 1.00 0.00 H new ATOM 0 HA THR A 7 -10.660 1.420 -1.537 1.00 0.00 H new ATOM 0 HB THR A 7 -12.050 3.151 -2.587 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.282 4.511 -3.310 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.905 5.503 -1.862 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.599 4.465 -0.594 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.908 5.009 -0.473 1.00 0.00 H new ATOM 102 N ASP A 8 -10.088 3.424 1.015 1.00 0.00 N ATOM 103 CA ASP A 8 -9.069 3.867 1.960 1.00 0.00 C ATOM 104 C ASP A 8 -8.278 2.681 2.502 1.00 0.00 C ATOM 105 O ASP A 8 -7.075 2.782 2.741 1.00 0.00 O ATOM 106 CB ASP A 8 -9.714 4.636 3.114 1.00 0.00 C ATOM 107 CG ASP A 8 -8.896 4.562 4.388 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.651 4.530 4.293 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.500 4.536 5.481 1.00 0.00 O ATOM 0 H ASP A 8 -11.036 3.717 1.249 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.382 4.528 1.432 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.839 5.680 2.826 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.710 4.236 3.302 1.00 0.00 H new ATOM 114 N ASN A 9 -8.962 1.558 2.695 1.00 0.00 N ATOM 115 CA ASN A 9 -8.323 0.353 3.210 1.00 0.00 C ATOM 116 C ASN A 9 -7.413 -0.274 2.158 1.00 0.00 C ATOM 117 O ASN A 9 -6.288 -0.676 2.455 1.00 0.00 O ATOM 118 CB ASN A 9 -9.380 -0.660 3.654 1.00 0.00 C ATOM 119 CG ASN A 9 -8.883 -1.566 4.764 1.00 0.00 C ATOM 120 OD1 ASN A 9 -8.023 -2.420 4.545 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.423 -1.384 5.963 1.00 0.00 N ATOM 0 H ASN A 9 -9.959 1.458 2.502 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.715 0.635 4.069 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.269 -0.128 3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.679 -1.267 2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.128 -1.964 6.749 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.133 -0.664 6.099 1.00 0.00 H new ATOM 128 N TYR A 10 -7.908 -0.352 0.927 1.00 0.00 N ATOM 129 CA TYR A 10 -7.141 -0.930 -0.170 1.00 0.00 C ATOM 130 C TYR A 10 -5.874 -0.122 -0.434 1.00 0.00 C ATOM 131 O TYR A 10 -4.786 -0.680 -0.580 1.00 0.00 O ATOM 132 CB TYR A 10 -7.993 -0.993 -1.438 1.00 0.00 C ATOM 133 CG TYR A 10 -9.303 -1.726 -1.252 1.00 0.00 C ATOM 134 CD1 TYR A 10 -9.380 -2.859 -0.451 1.00 0.00 C ATOM 135 CD2 TYR A 10 -10.463 -1.285 -1.876 1.00 0.00 C ATOM 136 CE1 TYR A 10 -10.574 -3.532 -0.279 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.662 -1.951 -1.708 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.712 -3.074 -0.909 1.00 0.00 C ATOM 139 OH TYR A 10 -12.904 -3.740 -0.740 1.00 0.00 O ATOM 0 H TYR A 10 -8.837 -0.022 0.664 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.852 -1.941 0.116 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.199 0.022 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.421 -1.483 -2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.491 -3.219 0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.427 -0.407 -2.503 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.616 -4.412 0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.555 -1.594 -2.200 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.607 -3.287 -1.251 1.00 0.00 H new ATOM 149 N THR A 11 -6.023 1.197 -0.494 1.00 0.00 N ATOM 150 CA THR A 11 -4.893 2.084 -0.742 1.00 0.00 C ATOM 151 C THR A 11 -3.888 2.025 0.402 1.00 0.00 C ATOM 152 O THR A 11 -2.677 2.015 0.177 1.00 0.00 O ATOM 153 CB THR A 11 -5.354 3.542 -0.930 1.00 0.00 C ATOM 154 OG1 THR A 11 -4.260 4.346 -1.386 1.00 0.00 O ATOM 155 CG2 THR A 11 -5.900 4.110 0.371 1.00 0.00 C ATOM 0 H THR A 11 -6.916 1.675 -0.374 1.00 0.00 H new ATOM 0 HA THR A 11 -4.416 1.740 -1.660 1.00 0.00 H new ATOM 0 HB THR A 11 -6.150 3.555 -1.675 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.561 5.271 -1.505 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.219 5.140 0.213 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.751 3.513 0.700 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.122 4.084 1.134 1.00 0.00 H new ATOM 163 N ARG A 12 -4.396 1.985 1.630 1.00 0.00 N ATOM 164 CA ARG A 12 -3.541 1.928 2.809 1.00 0.00 C ATOM 165 C ARG A 12 -2.749 0.624 2.843 1.00 0.00 C ATOM 166 O ARG A 12 -1.563 0.615 3.176 1.00 0.00 O ATOM 167 CB ARG A 12 -4.381 2.060 4.081 1.00 0.00 C ATOM 168 CG ARG A 12 -3.553 2.132 5.353 1.00 0.00 C ATOM 169 CD ARG A 12 -4.419 2.436 6.566 1.00 0.00 C ATOM 170 NE ARG A 12 -4.549 3.872 6.799 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.619 4.606 7.400 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.497 4.042 7.826 1.00 0.00 N ATOM 173 NH2 ARG A 12 -3.810 5.907 7.576 1.00 0.00 N ATOM 0 H ARG A 12 -5.395 1.991 1.834 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.838 2.759 2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.997 2.956 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.060 1.210 4.147 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.033 1.186 5.504 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.789 2.902 5.248 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.408 2.001 6.424 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.987 1.963 7.448 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.400 4.337 6.483 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.346 3.042 7.693 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.785 4.608 8.287 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.672 6.345 7.250 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.095 6.470 8.038 1.00 0.00 H new ATOM 187 N LEU A 13 -3.411 -0.474 2.498 1.00 0.00 N ATOM 188 CA LEU A 13 -2.769 -1.784 2.489 1.00 0.00 C ATOM 189 C LEU A 13 -1.675 -1.847 1.428 1.00 0.00 C ATOM 190 O LEU A 13 -0.615 -2.432 1.649 1.00 0.00 O ATOM 191 CB LEU A 13 -3.806 -2.880 2.235 1.00 0.00 C ATOM 192 CG LEU A 13 -3.269 -4.310 2.175 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.175 -4.904 3.572 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.151 -5.174 1.285 1.00 0.00 C ATOM 0 H LEU A 13 -4.393 -0.484 2.221 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.312 -1.944 3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.560 -2.829 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.312 -2.663 1.294 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.268 -4.284 1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.791 -5.922 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.502 -4.299 4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.164 -4.917 4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.754 -6.189 1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.164 -5.193 1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.167 -4.760 0.277 1.00 0.00 H new ATOM 206 N ARG A 14 -1.940 -1.239 0.276 1.00 0.00 N ATOM 207 CA ARG A 14 -0.978 -1.225 -0.819 1.00 0.00 C ATOM 208 C ARG A 14 0.315 -0.532 -0.399 1.00 0.00 C ATOM 209 O ARG A 14 1.408 -0.945 -0.786 1.00 0.00 O ATOM 210 CB ARG A 14 -1.572 -0.521 -2.040 1.00 0.00 C ATOM 211 CG ARG A 14 -1.037 -1.041 -3.364 1.00 0.00 C ATOM 212 CD ARG A 14 -1.563 -0.228 -4.536 1.00 0.00 C ATOM 213 NE ARG A 14 -2.831 -0.749 -5.039 1.00 0.00 N ATOM 214 CZ ARG A 14 -2.921 -1.747 -5.912 1.00 0.00 C ATOM 215 NH1 ARG A 14 -1.823 -2.327 -6.376 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.111 -2.166 -6.322 1.00 0.00 N ATOM 0 H ARG A 14 -2.813 -0.750 0.077 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.748 -2.258 -1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.656 -0.638 -2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.366 0.547 -1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.052 -1.007 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.322 -2.086 -3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.694 0.809 -4.228 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.826 -0.231 -5.339 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.695 -0.324 -4.702 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.906 -2.008 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.895 -3.093 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.958 -1.722 -5.967 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.179 -2.932 -6.992 1.00 0.00 H new ATOM 230 N LYS A 15 0.182 0.524 0.397 1.00 0.00 N ATOM 231 CA LYS A 15 1.338 1.275 0.871 1.00 0.00 C ATOM 232 C LYS A 15 2.268 0.383 1.688 1.00 0.00 C ATOM 233 O LYS A 15 3.490 0.492 1.589 1.00 0.00 O ATOM 234 CB LYS A 15 0.885 2.467 1.717 1.00 0.00 C ATOM 235 CG LYS A 15 2.031 3.219 2.372 1.00 0.00 C ATOM 236 CD LYS A 15 2.670 4.208 1.412 1.00 0.00 C ATOM 237 CE LYS A 15 3.806 3.570 0.628 1.00 0.00 C ATOM 238 NZ LYS A 15 3.964 4.183 -0.720 1.00 0.00 N ATOM 0 H LYS A 15 -0.715 0.879 0.727 1.00 0.00 H new ATOM 0 HA LYS A 15 1.884 1.641 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.323 3.156 1.087 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.204 2.114 2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.664 3.749 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.782 2.509 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.916 4.584 0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.048 5.065 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.736 3.676 1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.618 2.502 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.748 3.720 -1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.085 4.060 -1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.169 5.198 -0.618 1.00 0.00 H new ATOM 252 N GLN A 16 1.681 -0.498 2.492 1.00 0.00 N ATOM 253 CA GLN A 16 2.459 -1.408 3.324 1.00 0.00 C ATOM 254 C GLN A 16 3.238 -2.399 2.465 1.00 0.00 C ATOM 255 O GLN A 16 4.427 -2.627 2.689 1.00 0.00 O ATOM 256 CB GLN A 16 1.541 -2.162 4.287 1.00 0.00 C ATOM 257 CG GLN A 16 1.164 -1.360 5.522 1.00 0.00 C ATOM 258 CD GLN A 16 2.164 -1.520 6.650 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.998 -2.367 7.527 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.212 -0.705 6.632 1.00 0.00 N ATOM 0 H GLN A 16 0.670 -0.601 2.585 1.00 0.00 H new ATOM 0 HA GLN A 16 3.171 -0.816 3.900 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.632 -2.449 3.759 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.033 -3.083 4.599 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.088 -0.306 5.256 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.179 -1.674 5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.310 -0.017 5.885 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.919 -0.767 7.365 1.00 0.00 H new ATOM 269 N MET A 17 2.561 -2.985 1.483 1.00 0.00 N ATOM 270 CA MET A 17 3.191 -3.950 0.591 1.00 0.00 C ATOM 271 C MET A 17 4.198 -3.265 -0.328 1.00 0.00 C ATOM 272 O MET A 17 5.241 -3.831 -0.652 1.00 0.00 O ATOM 273 CB MET A 17 2.132 -4.674 -0.243 1.00 0.00 C ATOM 274 CG MET A 17 0.938 -5.148 0.570 1.00 0.00 C ATOM 275 SD MET A 17 1.160 -6.815 1.222 1.00 0.00 S ATOM 276 CE MET A 17 1.264 -7.760 -0.296 1.00 0.00 C ATOM 0 H MET A 17 1.576 -2.808 1.285 1.00 0.00 H new ATOM 0 HA MET A 17 3.722 -4.679 1.203 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.783 -4.006 -1.031 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.591 -5.532 -0.733 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.769 -4.458 1.397 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.045 -5.122 -0.054 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.861 -8.759 -0.131 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.689 -7.261 -1.076 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.306 -7.836 -0.607 1.00 0.00 H new ATOM 286 N ALA A 18 3.877 -2.045 -0.745 1.00 0.00 N ATOM 287 CA ALA A 18 4.754 -1.283 -1.625 1.00 0.00 C ATOM 288 C ALA A 18 5.982 -0.779 -0.874 1.00 0.00 C ATOM 289 O ALA A 18 7.036 -0.553 -1.469 1.00 0.00 O ATOM 290 CB ALA A 18 3.997 -0.117 -2.244 1.00 0.00 C ATOM 0 H ALA A 18 3.016 -1.563 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 18 5.093 -1.946 -2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.664 0.443 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.155 -0.496 -2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.629 0.538 -1.454 1.00 0.00 H new ATOM 296 N VAL A 19 5.839 -0.605 0.436 1.00 0.00 N ATOM 297 CA VAL A 19 6.937 -0.128 1.268 1.00 0.00 C ATOM 298 C VAL A 19 8.114 -1.097 1.232 1.00 0.00 C ATOM 299 O VAL A 19 9.273 -0.682 1.199 1.00 0.00 O ATOM 300 CB VAL A 19 6.490 0.066 2.729 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.653 -0.177 3.680 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.910 1.458 2.928 1.00 0.00 C ATOM 0 H VAL A 19 4.973 -0.787 0.944 1.00 0.00 H new ATOM 0 HA VAL A 19 7.249 0.834 0.861 1.00 0.00 H new ATOM 0 HB VAL A 19 5.711 -0.663 2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.318 -0.035 4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.019 -1.196 3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.456 0.526 3.460 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.599 1.578 3.966 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.666 2.205 2.687 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.048 1.590 2.274 1.00 0.00 H new ATOM 312 N LYS A 20 7.809 -2.390 1.239 1.00 0.00 N ATOM 313 CA LYS A 20 8.841 -3.419 1.205 1.00 0.00 C ATOM 314 C LYS A 20 9.728 -3.260 -0.025 1.00 0.00 C ATOM 315 O LYS A 20 10.954 -3.327 0.068 1.00 0.00 O ATOM 316 CB LYS A 20 8.203 -4.810 1.210 1.00 0.00 C ATOM 317 CG LYS A 20 7.577 -5.188 2.542 1.00 0.00 C ATOM 318 CD LYS A 20 6.079 -4.933 2.546 1.00 0.00 C ATOM 319 CE LYS A 20 5.577 -4.586 3.940 1.00 0.00 C ATOM 320 NZ LYS A 20 6.143 -5.494 4.975 1.00 0.00 N ATOM 0 H LYS A 20 6.855 -2.750 1.268 1.00 0.00 H new ATOM 0 HA LYS A 20 9.460 -3.306 2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.439 -4.853 0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.961 -5.549 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.768 -6.241 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.047 -4.615 3.342 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.846 -4.118 1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.557 -5.817 2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.843 -3.556 4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.489 -4.646 3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.548 -5.463 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.170 -6.466 4.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.108 -5.188 5.215 1.00 0.00 H new ATOM 334 N LYS A 21 9.102 -3.049 -1.178 1.00 0.00 N ATOM 335 CA LYS A 21 9.834 -2.877 -2.427 1.00 0.00 C ATOM 336 C LYS A 21 10.697 -1.620 -2.383 1.00 0.00 C ATOM 337 O LYS A 21 11.806 -1.598 -2.919 1.00 0.00 O ATOM 338 CB LYS A 21 8.861 -2.799 -3.606 1.00 0.00 C ATOM 339 CG LYS A 21 8.551 -4.149 -4.228 1.00 0.00 C ATOM 340 CD LYS A 21 9.567 -4.518 -5.296 1.00 0.00 C ATOM 341 CE LYS A 21 9.284 -5.891 -5.885 1.00 0.00 C ATOM 342 NZ LYS A 21 7.987 -5.924 -6.616 1.00 0.00 N ATOM 0 H LYS A 21 8.088 -2.993 -1.273 1.00 0.00 H new ATOM 0 HA LYS A 21 10.486 -3.740 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.931 -2.341 -3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.280 -2.144 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.543 -4.915 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.553 -4.128 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.550 -3.770 -6.089 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.569 -4.505 -4.867 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.091 -6.168 -6.564 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.270 -6.633 -5.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.901 -6.824 -7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.204 -5.836 -5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.950 -5.135 -7.293 1.00 0.00 H new ATOM 356 N TYR A 22 10.183 -0.577 -1.741 1.00 0.00 N ATOM 357 CA TYR A 22 10.908 0.684 -1.629 1.00 0.00 C ATOM 358 C TYR A 22 12.216 0.494 -0.867 1.00 0.00 C ATOM 359 O TYR A 22 13.282 0.901 -1.330 1.00 0.00 O ATOM 360 CB TYR A 22 10.043 1.732 -0.926 1.00 0.00 C ATOM 361 CG TYR A 22 9.094 2.455 -1.854 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.279 1.751 -2.733 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.012 3.842 -1.854 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.411 2.407 -3.584 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.145 4.506 -2.700 1.00 0.00 C ATOM 366 CZ TYR A 22 7.347 3.785 -3.563 1.00 0.00 C ATOM 367 OH TYR A 22 6.484 4.443 -4.408 1.00 0.00 O ATOM 0 H TYR A 22 9.268 -0.579 -1.290 1.00 0.00 H new ATOM 0 HA TYR A 22 11.142 1.031 -2.636 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.468 1.246 -0.138 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.692 2.462 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.325 0.672 -2.751 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.637 4.411 -1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.786 1.844 -4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.092 5.585 -2.686 1.00 0.00 H new ATOM 0 HH TYR A 22 6.561 5.410 -4.266 1.00 0.00 H new ATOM 377 N LEU A 23 12.127 -0.127 0.303 1.00 0.00 N ATOM 378 CA LEU A 23 13.303 -0.373 1.131 1.00 0.00 C ATOM 379 C LEU A 23 14.199 -1.435 0.501 1.00 0.00 C ATOM 380 O LEU A 23 15.421 -1.386 0.633 1.00 0.00 O ATOM 381 CB LEU A 23 12.881 -0.812 2.534 1.00 0.00 C ATOM 382 CG LEU A 23 11.718 -0.040 3.158 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.163 -0.789 4.359 1.00 0.00 C ATOM 384 CD2 LEU A 23 12.160 1.360 3.558 1.00 0.00 C ATOM 0 H LEU A 23 11.253 -0.470 0.701 1.00 0.00 H new ATOM 0 HA LEU A 23 13.867 0.557 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.612 -1.868 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.744 -0.726 3.195 1.00 0.00 H new ATOM 0 HG LEU A 23 10.926 0.049 2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.336 -0.224 4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.807 -1.770 4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.947 -0.911 5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.319 1.895 4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.970 1.292 4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.508 1.898 2.676 1.00 0.00 H new ATOM 396 N ASN A 24 13.583 -2.392 -0.184 1.00 0.00 N ATOM 397 CA ASN A 24 14.325 -3.464 -0.836 1.00 0.00 C ATOM 398 C ASN A 24 15.261 -2.907 -1.905 1.00 0.00 C ATOM 399 O ASN A 24 16.425 -3.298 -1.991 1.00 0.00 O ATOM 400 CB ASN A 24 13.361 -4.473 -1.462 1.00 0.00 C ATOM 401 CG ASN A 24 14.006 -5.827 -1.689 1.00 0.00 C ATOM 402 OD1 ASN A 24 13.693 -6.799 -1.001 1.00 0.00 O ATOM 403 ND2 ASN A 24 14.912 -5.895 -2.657 1.00 0.00 N ATOM 0 H ASN A 24 12.571 -2.447 -0.302 1.00 0.00 H new ATOM 0 HA ASN A 24 14.926 -3.968 -0.079 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.493 -4.592 -0.814 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.998 -4.083 -2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.380 -6.779 -2.856 1.00 0.00 H new ATOM 0 HD22 ASN A 24 15.140 -5.063 -3.202 1.00 0.00 H new ATOM 410 N SER A 25 14.743 -1.991 -2.717 1.00 0.00 N ATOM 411 CA SER A 25 15.530 -1.382 -3.783 1.00 0.00 C ATOM 412 C SER A 25 16.600 -0.459 -3.208 1.00 0.00 C ATOM 413 O SER A 25 17.781 -0.578 -3.537 1.00 0.00 O ATOM 414 CB SER A 25 14.622 -0.599 -4.733 1.00 0.00 C ATOM 415 OG SER A 25 14.025 -1.456 -5.690 1.00 0.00 O ATOM 0 H SER A 25 13.782 -1.654 -2.657 1.00 0.00 H new ATOM 0 HA SER A 25 16.023 -2.180 -4.339 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.846 -0.090 -4.162 1.00 0.00 H new ATOM 0 HB3 SER A 25 15.201 0.172 -5.242 1.00 0.00 H new ATOM 0 HG SER A 25 13.448 -0.932 -6.284 1.00 0.00 H new ATOM 421 N ILE A 26 16.178 0.462 -2.347 1.00 0.00 N ATOM 422 CA ILE A 26 17.099 1.405 -1.725 1.00 0.00 C ATOM 423 C ILE A 26 18.157 0.678 -0.902 1.00 0.00 C ATOM 424 O ILE A 26 19.357 0.866 -1.108 1.00 0.00 O ATOM 425 CB ILE A 26 16.356 2.403 -0.818 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.627 3.449 -1.665 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.329 3.074 0.140 1.00 0.00 C ATOM 428 CD1 ILE A 26 15.103 2.907 -2.976 1.00 0.00 C ATOM 0 H ILE A 26 15.204 0.575 -2.065 1.00 0.00 H new ATOM 0 HA ILE A 26 17.583 1.953 -2.533 1.00 0.00 H new ATOM 0 HB ILE A 26 15.617 1.858 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.794 3.854 -1.090 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.306 4.277 -1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.789 3.777 0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.807 2.317 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.089 3.609 -0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.598 3.703 -3.523 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.934 2.528 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.399 2.099 -2.780 1.00 0.00 H new ATOM 440 N LEU A 27 17.706 -0.154 0.030 1.00 0.00 N ATOM 441 CA LEU A 27 18.613 -0.912 0.884 1.00 0.00 C ATOM 442 C LEU A 27 19.488 -1.847 0.055 1.00 0.00 C ATOM 443 O LEU A 27 20.653 -2.073 0.379 1.00 0.00 O ATOM 444 CB LEU A 27 17.821 -1.717 1.916 1.00 0.00 C ATOM 445 CG LEU A 27 16.880 -0.915 2.815 1.00 0.00 C ATOM 446 CD1 LEU A 27 15.842 -1.827 3.449 1.00 0.00 C ATOM 447 CD2 LEU A 27 17.667 -0.174 3.885 1.00 0.00 C ATOM 0 H LEU A 27 16.717 -0.321 0.214 1.00 0.00 H new ATOM 0 HA LEU A 27 19.260 -0.205 1.403 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.234 -2.468 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.528 -2.252 2.550 1.00 0.00 H new ATOM 0 HG LEU A 27 16.361 -0.180 2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.181 -1.239 4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.257 -2.311 2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.343 -2.586 4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 27 16.981 0.391 4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.214 -0.891 4.497 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.371 0.510 3.411 1.00 0.00 H new ATOM 459 N ASN A 28 18.918 -2.385 -1.018 1.00 0.00 N ATOM 460 CA ASN A 28 19.647 -3.294 -1.895 1.00 0.00 C ATOM 461 C ASN A 28 20.905 -2.629 -2.444 1.00 0.00 C ATOM 462 O ASN A 28 21.919 -3.288 -2.673 1.00 0.00 O ATOM 463 CB ASN A 28 18.752 -3.749 -3.050 1.00 0.00 C ATOM 464 CG ASN A 28 19.551 -4.218 -4.251 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.544 -3.579 -5.303 1.00 0.00 O ATOM 466 ND2 ASN A 28 20.244 -5.340 -4.098 1.00 0.00 N ATOM 0 H ASN A 28 17.954 -2.208 -1.301 1.00 0.00 H new ATOM 0 HA ASN A 28 19.944 -4.164 -1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.106 -4.558 -2.709 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.102 -2.926 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 28 20.800 -5.705 -4.871 1.00 0.00 H new ATOM 0 HD22 ASN A 28 20.220 -5.837 -3.207 1.00 0.00 H new