USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 1 HIS : no HD1:sc= -0.0313 X(o=-0.031,f=-0.018) USER MOD Single : A 1 HIS N :NH3+ -131:sc= 0 (180deg=-0.0314) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00583 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.000835 X(o=-0.00084,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.818 15.647 -4.586 1.00 0.00 N ATOM 2 CA HIS A 1 -18.002 14.785 -3.676 1.00 0.00 C ATOM 3 C HIS A 1 -17.390 13.619 -4.465 1.00 0.00 C ATOM 4 O HIS A 1 -18.097 12.818 -5.046 1.00 0.00 O ATOM 5 CB HIS A 1 -18.983 14.261 -2.620 1.00 0.00 C ATOM 6 CG HIS A 1 -19.296 15.352 -1.629 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.543 15.551 -0.483 1.00 0.00 N ATOM 8 CD2 HIS A 1 -20.281 16.309 -1.601 1.00 0.00 C ATOM 9 CE1 HIS A 1 -19.081 16.592 0.180 1.00 0.00 C ATOM 10 NE2 HIS A 1 -20.142 17.090 -0.458 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.555 16.644 -4.448 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.640 15.375 -5.574 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.828 15.522 -4.370 1.00 0.00 H new ATOM 0 HA HIS A 1 -17.178 15.335 -3.221 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.900 13.919 -3.100 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.553 13.402 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.047 16.436 -2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.700 16.977 1.114 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -20.726 17.875 -0.170 1.00 0.00 H new ATOM 17 N SER A 2 -16.083 13.523 -4.491 1.00 0.00 N ATOM 18 CA SER A 2 -15.423 12.411 -5.246 1.00 0.00 C ATOM 19 C SER A 2 -14.202 11.887 -4.474 1.00 0.00 C ATOM 20 O SER A 2 -13.108 11.809 -5.002 1.00 0.00 O ATOM 21 CB SER A 2 -15.002 13.034 -6.580 1.00 0.00 C ATOM 22 OG SER A 2 -15.192 12.083 -7.620 1.00 0.00 O ATOM 0 H SER A 2 -15.445 14.166 -4.023 1.00 0.00 H new ATOM 0 HA SER A 2 -16.086 11.558 -5.389 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.590 13.930 -6.778 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.957 13.341 -6.538 1.00 0.00 H new ATOM 0 HG SER A 2 -14.925 12.477 -8.477 1.00 0.00 H new ATOM 28 N VAL A 3 -14.393 11.520 -3.225 1.00 0.00 N ATOM 29 CA VAL A 3 -13.263 10.986 -2.389 1.00 0.00 C ATOM 30 C VAL A 3 -12.061 11.949 -2.416 1.00 0.00 C ATOM 31 O VAL A 3 -10.961 11.577 -2.783 1.00 0.00 O ATOM 32 CB VAL A 3 -12.891 9.629 -3.011 1.00 0.00 C ATOM 33 CG1 VAL A 3 -12.004 8.847 -2.038 1.00 0.00 C ATOM 34 CG2 VAL A 3 -14.159 8.815 -3.296 1.00 0.00 C ATOM 0 H VAL A 3 -15.291 11.568 -2.745 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.552 10.881 -1.343 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.356 9.803 -3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.740 7.885 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.096 9.415 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.544 8.683 -1.105 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.885 7.856 -3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.699 8.645 -2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.795 9.364 -3.990 1.00 0.00 H new ATOM 44 N SER A 4 -12.262 13.182 -2.020 1.00 0.00 N ATOM 45 CA SER A 4 -11.131 14.166 -2.018 1.00 0.00 C ATOM 46 C SER A 4 -10.261 14.008 -0.763 1.00 0.00 C ATOM 47 O SER A 4 -9.150 14.500 -0.704 1.00 0.00 O ATOM 48 CB SER A 4 -11.791 15.544 -2.042 1.00 0.00 C ATOM 49 OG SER A 4 -10.843 16.511 -2.478 1.00 0.00 O ATOM 0 H SER A 4 -13.157 13.550 -1.699 1.00 0.00 H new ATOM 0 HA SER A 4 -10.470 14.014 -2.871 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.653 15.536 -2.709 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.159 15.801 -1.049 1.00 0.00 H new ATOM 0 HG SER A 4 -11.263 17.396 -2.496 1.00 0.00 H new ATOM 55 N HIS A 5 -10.753 13.322 0.236 1.00 0.00 N ATOM 56 CA HIS A 5 -9.953 13.126 1.486 1.00 0.00 C ATOM 57 C HIS A 5 -9.378 11.701 1.544 1.00 0.00 C ATOM 58 O HIS A 5 -8.989 11.225 2.594 1.00 0.00 O ATOM 59 CB HIS A 5 -10.943 13.357 2.632 1.00 0.00 C ATOM 60 CG HIS A 5 -11.036 14.831 2.926 1.00 0.00 C ATOM 61 ND1 HIS A 5 -10.693 15.361 4.160 1.00 0.00 N ATOM 62 CD2 HIS A 5 -11.434 15.897 2.157 1.00 0.00 C ATOM 63 CE1 HIS A 5 -10.888 16.691 4.098 1.00 0.00 C ATOM 64 NE2 HIS A 5 -11.340 17.070 2.899 1.00 0.00 N ATOM 0 H HIS A 5 -11.676 12.888 0.242 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.103 13.806 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.924 12.966 2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.618 12.818 3.522 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.769 15.834 1.132 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.702 17.369 4.917 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.567 18.016 2.593 1.00 0.00 H new ATOM 72 N ALA A 6 -9.314 11.019 0.423 1.00 0.00 N ATOM 73 CA ALA A 6 -8.762 9.628 0.406 1.00 0.00 C ATOM 74 C ALA A 6 -8.425 9.217 -1.036 1.00 0.00 C ATOM 75 O ALA A 6 -8.968 8.264 -1.565 1.00 0.00 O ATOM 76 CB ALA A 6 -9.878 8.749 0.979 1.00 0.00 C ATOM 0 H ALA A 6 -9.622 11.369 -0.484 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.843 9.536 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.549 7.710 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.114 9.075 1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.767 8.836 0.354 1.00 0.00 H new ATOM 82 N ARG A 7 -7.534 9.939 -1.673 1.00 0.00 N ATOM 83 CA ARG A 7 -7.153 9.613 -3.086 1.00 0.00 C ATOM 84 C ARG A 7 -6.596 8.181 -3.207 1.00 0.00 C ATOM 85 O ARG A 7 -7.076 7.416 -4.021 1.00 0.00 O ATOM 86 CB ARG A 7 -6.082 10.643 -3.466 1.00 0.00 C ATOM 87 CG ARG A 7 -6.661 11.633 -4.480 1.00 0.00 C ATOM 88 CD ARG A 7 -6.746 13.026 -3.847 1.00 0.00 C ATOM 89 NE ARG A 7 -7.241 13.920 -4.935 1.00 0.00 N ATOM 90 CZ ARG A 7 -6.499 14.156 -5.984 1.00 0.00 C ATOM 91 NH1 ARG A 7 -5.570 15.075 -5.934 1.00 0.00 N ATOM 92 NH2 ARG A 7 -6.689 13.474 -7.084 1.00 0.00 N ATOM 0 H ARG A 7 -7.052 10.744 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.018 9.656 -3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.742 11.174 -2.577 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.213 10.140 -3.889 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.034 11.665 -5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.651 11.306 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.425 13.030 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.773 13.353 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.163 14.349 -4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.425 15.607 -5.076 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.991 15.259 -6.753 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.416 12.759 -7.122 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.111 13.657 -7.904 1.00 0.00 H new ATOM 106 N PRO A 8 -5.600 7.860 -2.403 1.00 0.00 N ATOM 107 CA PRO A 8 -4.999 6.501 -2.458 1.00 0.00 C ATOM 108 C PRO A 8 -5.981 5.455 -1.897 1.00 0.00 C ATOM 109 O PRO A 8 -6.799 4.935 -2.629 1.00 0.00 O ATOM 110 CB PRO A 8 -3.735 6.630 -1.606 1.00 0.00 C ATOM 111 CG PRO A 8 -4.005 7.771 -0.678 1.00 0.00 C ATOM 112 CD PRO A 8 -4.948 8.707 -1.391 1.00 0.00 C ATOM 0 HA PRO A 8 -4.772 6.164 -3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.536 5.711 -1.054 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.860 6.825 -2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.446 7.415 0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.079 8.283 -0.416 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.676 9.139 -0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.413 9.537 -1.851 1.00 0.00 H new ATOM 120 N ARG A 9 -5.909 5.153 -0.613 1.00 0.00 N ATOM 121 CA ARG A 9 -6.831 4.148 0.018 1.00 0.00 C ATOM 122 C ARG A 9 -7.241 3.042 -0.976 1.00 0.00 C ATOM 123 O ARG A 9 -6.449 2.168 -1.264 1.00 0.00 O ATOM 124 CB ARG A 9 -8.040 4.962 0.498 1.00 0.00 C ATOM 125 CG ARG A 9 -8.976 4.058 1.309 1.00 0.00 C ATOM 126 CD ARG A 9 -9.566 4.843 2.481 1.00 0.00 C ATOM 127 NE ARG A 9 -10.036 3.803 3.438 1.00 0.00 N ATOM 128 CZ ARG A 9 -11.302 3.485 3.492 1.00 0.00 C ATOM 129 NH1 ARG A 9 -12.140 4.253 4.135 1.00 0.00 N ATOM 130 NH2 ARG A 9 -11.725 2.397 2.901 1.00 0.00 N ATOM 0 H ARG A 9 -5.238 5.570 0.032 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.349 3.620 0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.707 5.801 1.109 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.572 5.381 -0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.776 3.682 0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.429 3.191 1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.819 5.492 2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.387 5.481 2.156 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.368 3.338 4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.806 5.100 4.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.129 4.006 4.178 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.067 1.800 2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.713 2.146 2.941 1.00 0.00 H new ATOM 144 N TRP A 10 -8.468 3.053 -1.481 1.00 0.00 N ATOM 145 CA TRP A 10 -8.906 1.962 -2.415 1.00 0.00 C ATOM 146 C TRP A 10 -8.545 0.635 -1.750 1.00 0.00 C ATOM 147 O TRP A 10 -7.646 -0.066 -2.179 1.00 0.00 O ATOM 148 CB TRP A 10 -8.122 2.182 -3.717 1.00 0.00 C ATOM 149 CG TRP A 10 -9.036 2.745 -4.760 1.00 0.00 C ATOM 150 CD1 TRP A 10 -9.174 4.061 -5.047 1.00 0.00 C ATOM 151 CD2 TRP A 10 -9.941 2.035 -5.656 1.00 0.00 C ATOM 152 NE1 TRP A 10 -10.106 4.203 -6.061 1.00 0.00 N ATOM 153 CE2 TRP A 10 -10.606 2.983 -6.470 1.00 0.00 C ATOM 154 CE3 TRP A 10 -10.245 0.673 -5.840 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.540 2.594 -7.431 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -11.185 0.279 -6.807 1.00 0.00 C ATOM 157 CH2 TRP A 10 -11.830 1.237 -7.601 1.00 0.00 C ATOM 0 H TRP A 10 -9.172 3.765 -1.285 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.974 1.961 -2.631 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.289 2.863 -3.542 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -7.696 1.240 -4.061 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.644 4.868 -4.564 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.389 5.099 -6.457 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.753 -0.074 -5.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.035 3.336 -8.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.412 -0.769 -6.939 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.550 0.927 -8.344 1.00 0.00 H new ATOM 168 N PHE A 11 -9.196 0.338 -0.643 1.00 0.00 N ATOM 169 CA PHE A 11 -8.852 -0.888 0.140 1.00 0.00 C ATOM 170 C PHE A 11 -7.399 -0.725 0.618 1.00 0.00 C ATOM 171 O PHE A 11 -6.659 -1.682 0.745 1.00 0.00 O ATOM 172 CB PHE A 11 -9.001 -2.083 -0.818 1.00 0.00 C ATOM 173 CG PHE A 11 -10.422 -2.154 -1.332 1.00 0.00 C ATOM 174 CD1 PHE A 11 -11.419 -2.759 -0.557 1.00 0.00 C ATOM 175 CD2 PHE A 11 -10.742 -1.614 -2.585 1.00 0.00 C ATOM 176 CE1 PHE A 11 -12.734 -2.825 -1.033 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.057 -1.680 -3.061 1.00 0.00 C ATOM 178 CZ PHE A 11 -13.053 -2.285 -2.285 1.00 0.00 C ATOM 0 H PHE A 11 -9.953 0.898 -0.251 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.493 -1.043 1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.307 -1.980 -1.653 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.744 -3.008 -0.302 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.173 -3.175 0.409 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.974 -1.147 -3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.502 -3.292 -0.435 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.303 -1.264 -4.027 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.067 -2.335 -2.652 1.00 0.00 H new ATOM 188 N TRP A 12 -6.998 0.517 0.855 1.00 0.00 N ATOM 189 CA TRP A 12 -5.600 0.832 1.290 1.00 0.00 C ATOM 190 C TRP A 12 -4.584 0.081 0.417 1.00 0.00 C ATOM 191 O TRP A 12 -3.536 -0.337 0.875 1.00 0.00 O ATOM 192 CB TRP A 12 -5.521 0.402 2.753 1.00 0.00 C ATOM 193 CG TRP A 12 -5.835 1.567 3.641 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.123 2.717 3.699 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.925 1.715 4.598 1.00 0.00 C ATOM 196 NE1 TRP A 12 -5.703 3.557 4.632 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.816 2.985 5.213 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.985 0.877 4.991 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.728 3.410 6.181 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.904 1.303 5.965 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.775 2.566 6.558 1.00 0.00 C ATOM 0 H TRP A 12 -7.601 1.334 0.760 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.362 1.890 1.183 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.223 -0.410 2.941 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.525 0.021 2.976 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.245 2.942 3.112 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.351 4.486 4.863 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.093 -0.099 4.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.625 4.384 6.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.715 0.653 6.258 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.485 2.887 7.306 1.00 0.00 H new ATOM 212 N PHE A 13 -4.890 -0.071 -0.850 1.00 0.00 N ATOM 213 CA PHE A 13 -3.959 -0.771 -1.781 1.00 0.00 C ATOM 214 C PHE A 13 -2.852 0.189 -2.203 1.00 0.00 C ATOM 215 O PHE A 13 -1.678 -0.107 -2.084 1.00 0.00 O ATOM 216 CB PHE A 13 -4.823 -1.174 -2.981 1.00 0.00 C ATOM 217 CG PHE A 13 -3.973 -1.909 -3.991 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.773 -3.288 -3.865 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.382 -1.209 -5.050 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.983 -3.969 -4.799 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.593 -1.889 -5.984 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.393 -3.269 -5.859 1.00 0.00 C ATOM 0 H PHE A 13 -5.753 0.264 -1.279 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.479 -1.639 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.646 -1.808 -2.653 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.265 -0.289 -3.438 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.228 -3.827 -3.047 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.535 -0.144 -5.146 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.829 -5.034 -4.702 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.138 -1.349 -6.801 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.784 -3.794 -6.580 1.00 0.00 H new ATOM 232 N SER A 14 -3.226 1.347 -2.675 1.00 0.00 N ATOM 233 CA SER A 14 -2.209 2.363 -3.088 1.00 0.00 C ATOM 234 C SER A 14 -1.350 2.733 -1.879 1.00 0.00 C ATOM 235 O SER A 14 -0.169 3.003 -1.996 1.00 0.00 O ATOM 236 CB SER A 14 -3.010 3.574 -3.574 1.00 0.00 C ATOM 237 OG SER A 14 -3.965 3.153 -4.541 1.00 0.00 O ATOM 0 H SER A 14 -4.197 1.637 -2.794 1.00 0.00 H new ATOM 0 HA SER A 14 -1.542 1.995 -3.868 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.514 4.052 -2.734 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.340 4.316 -4.008 1.00 0.00 H new ATOM 0 HG SER A 14 -4.479 3.927 -4.851 1.00 0.00 H new ATOM 243 N LEU A 15 -1.944 2.717 -0.715 1.00 0.00 N ATOM 244 CA LEU A 15 -1.191 3.036 0.533 1.00 0.00 C ATOM 245 C LEU A 15 -0.166 1.926 0.808 1.00 0.00 C ATOM 246 O LEU A 15 0.960 2.191 1.185 1.00 0.00 O ATOM 247 CB LEU A 15 -2.260 3.086 1.635 1.00 0.00 C ATOM 248 CG LEU A 15 -1.864 4.098 2.718 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.598 3.623 3.434 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.611 5.468 2.080 1.00 0.00 C ATOM 0 H LEU A 15 -2.929 2.494 -0.575 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.638 3.973 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.223 3.362 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.381 2.098 2.078 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.675 4.182 3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.321 4.345 4.202 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.784 2.654 3.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.215 3.531 2.713 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.330 6.183 2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.805 5.387 1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.518 5.810 1.581 1.00 0.00 H new ATOM 262 N LEU A 16 -0.549 0.685 0.603 1.00 0.00 N ATOM 263 CA LEU A 16 0.401 -0.448 0.833 1.00 0.00 C ATOM 264 C LEU A 16 1.557 -0.370 -0.164 1.00 0.00 C ATOM 265 O LEU A 16 2.701 -0.609 0.177 1.00 0.00 O ATOM 266 CB LEU A 16 -0.427 -1.721 0.611 1.00 0.00 C ATOM 267 CG LEU A 16 0.280 -2.917 1.258 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.758 -3.856 1.875 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.083 -3.674 0.194 1.00 0.00 C ATOM 0 H LEU A 16 -1.479 0.411 0.286 1.00 0.00 H new ATOM 0 HA LEU A 16 0.840 -0.426 1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.422 -1.599 1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.560 -1.899 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 16 0.953 -2.559 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.253 -4.706 2.334 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.329 -3.320 2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.434 -4.213 1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.586 -4.525 0.654 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.409 -4.029 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.826 -3.007 -0.244 1.00 0.00 H new ATOM 281 N LEU A 17 1.264 -0.017 -1.385 1.00 0.00 N ATOM 282 CA LEU A 17 2.340 0.109 -2.417 1.00 0.00 C ATOM 283 C LEU A 17 3.326 1.201 -1.992 1.00 0.00 C ATOM 284 O LEU A 17 4.520 1.098 -2.205 1.00 0.00 O ATOM 285 CB LEU A 17 1.618 0.500 -3.712 1.00 0.00 C ATOM 286 CG LEU A 17 2.461 0.084 -4.920 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.547 -0.478 -6.012 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.213 1.302 -5.461 1.00 0.00 C ATOM 0 H LEU A 17 0.322 0.191 -1.717 1.00 0.00 H new ATOM 0 HA LEU A 17 2.909 -0.812 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.641 0.018 -3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.443 1.576 -3.732 1.00 0.00 H new ATOM 0 HG LEU A 17 3.177 -0.680 -4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.147 -0.774 -6.872 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.011 -1.346 -5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.830 0.285 -6.315 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.814 1.006 -6.321 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.497 2.067 -5.764 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.864 1.702 -4.684 1.00 0.00 H new ATOM 300 N LEU A 18 2.819 2.232 -1.368 1.00 0.00 N ATOM 301 CA LEU A 18 3.697 3.341 -0.886 1.00 0.00 C ATOM 302 C LEU A 18 4.564 2.840 0.271 1.00 0.00 C ATOM 303 O LEU A 18 5.732 3.165 0.373 1.00 0.00 O ATOM 304 CB LEU A 18 2.737 4.438 -0.411 1.00 0.00 C ATOM 305 CG LEU A 18 3.505 5.751 -0.223 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.736 6.897 -0.884 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.662 6.039 1.273 1.00 0.00 C ATOM 0 H LEU A 18 1.826 2.355 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 18 4.371 3.709 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.937 4.574 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.268 4.143 0.527 1.00 0.00 H new ATOM 0 HG LEU A 18 4.489 5.663 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.285 7.829 -0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.624 6.693 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.751 6.986 -0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.208 6.973 1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.677 6.125 1.732 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.213 5.225 1.744 1.00 0.00 H new ATOM 319 N ALA A 19 3.995 2.033 1.128 1.00 0.00 N ATOM 320 CA ALA A 19 4.770 1.479 2.281 1.00 0.00 C ATOM 321 C ALA A 19 5.898 0.578 1.761 1.00 0.00 C ATOM 322 O ALA A 19 6.993 0.574 2.292 1.00 0.00 O ATOM 323 CB ALA A 19 3.759 0.663 3.091 1.00 0.00 C ATOM 0 H ALA A 19 3.022 1.732 1.080 1.00 0.00 H new ATOM 0 HA ALA A 19 5.232 2.260 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.256 0.224 3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.952 1.314 3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.349 -0.131 2.467 1.00 0.00 H new ATOM 329 N ALA A 20 5.638 -0.173 0.716 1.00 0.00 N ATOM 330 CA ALA A 20 6.693 -1.064 0.143 1.00 0.00 C ATOM 331 C ALA A 20 7.858 -0.219 -0.389 1.00 0.00 C ATOM 332 O ALA A 20 9.013 -0.564 -0.221 1.00 0.00 O ATOM 333 CB ALA A 20 6.008 -1.816 -1.001 1.00 0.00 C ATOM 0 H ALA A 20 4.739 -0.206 0.236 1.00 0.00 H new ATOM 0 HA ALA A 20 7.104 -1.748 0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.722 -2.492 -1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.169 -2.391 -0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.644 -1.102 -1.739 1.00 0.00 H new ATOM 339 N GLY A 21 7.558 0.895 -1.018 1.00 0.00 N ATOM 340 CA GLY A 21 8.639 1.777 -1.552 1.00 0.00 C ATOM 341 C GLY A 21 9.467 2.332 -0.387 1.00 0.00 C ATOM 342 O GLY A 21 10.671 2.471 -0.486 1.00 0.00 O ATOM 0 H GLY A 21 6.608 1.229 -1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.279 1.215 -2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.205 2.596 -2.126 1.00 0.00 H new ATOM 346 N VAL A 22 8.828 2.640 0.719 1.00 0.00 N ATOM 347 CA VAL A 22 9.576 3.177 1.903 1.00 0.00 C ATOM 348 C VAL A 22 10.556 2.115 2.423 1.00 0.00 C ATOM 349 O VAL A 22 11.683 2.417 2.766 1.00 0.00 O ATOM 350 CB VAL A 22 8.500 3.490 2.955 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.160 4.009 4.237 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.545 4.561 2.416 1.00 0.00 C ATOM 0 H VAL A 22 7.821 2.543 0.853 1.00 0.00 H new ATOM 0 HA VAL A 22 10.163 4.062 1.658 1.00 0.00 H new ATOM 0 HB VAL A 22 7.945 2.578 3.173 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.392 4.229 4.978 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.837 3.251 4.630 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.721 4.917 4.016 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.784 4.780 3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.105 5.469 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.066 4.197 1.507 1.00 0.00 H new ATOM 362 N GLY A 23 10.133 0.871 2.471 1.00 0.00 N ATOM 363 CA GLY A 23 11.037 -0.218 2.953 1.00 0.00 C ATOM 364 C GLY A 23 12.224 -0.358 1.994 1.00 0.00 C ATOM 365 O GLY A 23 13.353 -0.522 2.415 1.00 0.00 O ATOM 0 H GLY A 23 9.199 0.566 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.393 0.008 3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.491 -1.159 3.012 1.00 0.00 H new ATOM 369 N ILE A 24 11.977 -0.281 0.707 1.00 0.00 N ATOM 370 CA ILE A 24 13.095 -0.394 -0.281 1.00 0.00 C ATOM 371 C ILE A 24 14.030 0.814 -0.147 1.00 0.00 C ATOM 372 O ILE A 24 15.228 0.690 -0.300 1.00 0.00 O ATOM 373 CB ILE A 24 12.422 -0.420 -1.663 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.630 -1.726 -1.832 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.484 -0.322 -2.764 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.571 -2.931 -1.728 1.00 0.00 C ATOM 0 H ILE A 24 11.052 -0.145 0.300 1.00 0.00 H new ATOM 0 HA ILE A 24 13.701 -1.286 -0.122 1.00 0.00 H new ATOM 0 HB ILE A 24 11.743 0.429 -1.741 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.856 -1.792 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.125 -1.732 -2.798 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.999 -0.341 -3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.039 0.610 -2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.170 -1.165 -2.683 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.999 -3.851 -1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.329 -2.869 -2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.056 -2.931 -0.752 1.00 0.00 H new ATOM 388 N TYR A 25 13.497 1.978 0.158 1.00 0.00 N ATOM 389 CA TYR A 25 14.375 3.177 0.326 1.00 0.00 C ATOM 390 C TYR A 25 15.325 2.959 1.511 1.00 0.00 C ATOM 391 O TYR A 25 16.411 3.506 1.556 1.00 0.00 O ATOM 392 CB TYR A 25 13.435 4.352 0.598 1.00 0.00 C ATOM 393 CG TYR A 25 14.155 5.642 0.282 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.919 6.275 1.268 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.058 6.202 -0.998 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.587 7.470 0.975 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.724 7.398 -1.290 1.00 0.00 C ATOM 398 CZ TYR A 25 15.488 8.033 -0.303 1.00 0.00 C ATOM 399 OH TYR A 25 16.145 9.212 -0.592 1.00 0.00 O ATOM 0 H TYR A 25 12.500 2.145 0.296 1.00 0.00 H new ATOM 0 HA TYR A 25 14.988 3.362 -0.556 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.536 4.264 -0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.115 4.345 1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.994 5.842 2.255 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.470 5.711 -1.759 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.179 7.958 1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.649 7.831 -2.276 1.00 0.00 H new ATOM 0 HH TYR A 25 15.972 9.463 -1.523 1.00 0.00 H new ATOM 409 N LEU A 26 14.934 2.140 2.457 1.00 0.00 N ATOM 410 CA LEU A 26 15.824 1.851 3.619 1.00 0.00 C ATOM 411 C LEU A 26 16.875 0.813 3.199 1.00 0.00 C ATOM 412 O LEU A 26 17.949 0.740 3.762 1.00 0.00 O ATOM 413 CB LEU A 26 14.907 1.279 4.705 1.00 0.00 C ATOM 414 CG LEU A 26 14.613 2.358 5.752 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.407 3.190 5.309 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.306 1.695 7.098 1.00 0.00 C ATOM 0 H LEU A 26 14.034 1.659 2.472 1.00 0.00 H new ATOM 0 HA LEU A 26 16.352 2.736 3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.976 0.927 4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.380 0.419 5.178 1.00 0.00 H new ATOM 0 HG LEU A 26 15.483 3.007 5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.200 3.957 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.624 3.664 4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.537 2.542 5.204 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.097 2.463 7.843 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.437 1.045 6.994 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.165 1.105 7.417 1.00 0.00 H new ATOM 428 N LEU A 27 16.567 0.014 2.197 1.00 0.00 N ATOM 429 CA LEU A 27 17.538 -1.017 1.721 1.00 0.00 C ATOM 430 C LEU A 27 17.675 -0.979 0.182 1.00 0.00 C ATOM 431 O LEU A 27 17.520 -1.996 -0.470 1.00 0.00 O ATOM 432 CB LEU A 27 16.919 -2.346 2.169 1.00 0.00 C ATOM 433 CG LEU A 27 17.993 -3.440 2.206 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.122 -3.034 3.156 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.364 -4.748 2.695 1.00 0.00 C ATOM 0 H LEU A 27 15.681 0.036 1.691 1.00 0.00 H new ATOM 0 HA LEU A 27 18.540 -0.859 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.470 -2.233 3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.120 -2.633 1.486 1.00 0.00 H new ATOM 0 HG LEU A 27 18.401 -3.576 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.880 -3.817 3.176 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.571 -2.103 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.720 -2.893 4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.124 -5.529 2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.955 -4.604 3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.565 -5.044 2.015 1.00 0.00 H new ATOM 447 N PRO A 28 17.963 0.190 -0.360 1.00 0.00 N ATOM 448 CA PRO A 28 18.117 0.329 -1.823 1.00 0.00 C ATOM 449 C PRO A 28 19.576 0.097 -2.248 1.00 0.00 C ATOM 450 O PRO A 28 19.851 -0.218 -3.390 1.00 0.00 O ATOM 451 CB PRO A 28 17.688 1.773 -2.075 1.00 0.00 C ATOM 452 CG PRO A 28 17.904 2.503 -0.776 1.00 0.00 C ATOM 453 CD PRO A 28 18.171 1.477 0.307 1.00 0.00 C ATOM 0 HA PRO A 28 17.533 -0.396 -2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.276 2.220 -2.876 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.643 1.822 -2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.745 3.192 -0.862 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.027 3.100 -0.526 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.185 1.564 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.493 1.603 1.151 1.00 0.00 H new ATOM 461 N ASN A 29 20.509 0.245 -1.336 1.00 0.00 N ATOM 462 CA ASN A 29 21.947 0.026 -1.685 1.00 0.00 C ATOM 463 C ASN A 29 22.285 -1.469 -1.626 1.00 0.00 C ATOM 464 O ASN A 29 23.050 -1.967 -2.430 1.00 0.00 O ATOM 465 CB ASN A 29 22.737 0.799 -0.625 1.00 0.00 C ATOM 466 CG ASN A 29 24.173 1.012 -1.108 1.00 0.00 C ATOM 467 OD1 ASN A 29 25.100 0.454 -0.557 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.401 1.803 -2.122 1.00 0.00 N ATOM 0 H ASN A 29 20.335 0.508 -0.366 1.00 0.00 H new ATOM 0 HA ASN A 29 22.183 0.365 -2.694 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.261 1.761 -0.432 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.737 0.249 0.316 1.00 0.00 H new ATOM 0 HD21 ASN A 29 25.356 1.951 -2.449 1.00 0.00 H new ATOM 0 HD22 ASN A 29 23.624 2.273 -2.587 1.00 0.00 H new ATOM 475 N ARG A 30 21.715 -2.184 -0.676 1.00 0.00 N ATOM 476 CA ARG A 30 21.985 -3.654 -0.542 1.00 0.00 C ATOM 477 C ARG A 30 23.488 -3.923 -0.326 1.00 0.00 C ATOM 478 O ARG A 30 24.155 -3.056 0.221 1.00 0.00 O ATOM 479 CB ARG A 30 21.491 -4.277 -1.858 1.00 0.00 C ATOM 480 CG ARG A 30 20.470 -5.376 -1.554 1.00 0.00 C ATOM 481 CD ARG A 30 19.082 -4.753 -1.364 1.00 0.00 C ATOM 482 NE ARG A 30 18.362 -5.682 -0.447 1.00 0.00 N ATOM 483 CZ ARG A 30 17.406 -6.445 -0.905 1.00 0.00 C ATOM 484 NH1 ARG A 30 17.703 -7.558 -1.523 1.00 0.00 N ATOM 485 NH2 ARG A 30 16.157 -6.094 -0.745 1.00 0.00 N ATOM 486 OXT ARG A 30 23.943 -4.994 -0.697 1.00 0.00 O ATOM 0 H ARG A 30 21.069 -1.806 0.017 1.00 0.00 H new ATOM 0 HA ARG A 30 21.477 -4.083 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.039 -3.511 -2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.332 -4.691 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.446 -6.099 -2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.762 -5.919 -0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.154 -3.753 -0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.560 -4.655 -2.316 1.00 0.00 H new ATOM 0 HE ARG A 30 18.616 -5.722 0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.679 -7.828 -1.646 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.959 -8.156 -1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.929 -5.225 -0.263 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.410 -6.690 -1.103 1.00 0.00 H new TER 500 ARG A 30