USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 LYS N :NH3+ -107:sc= 0.0806 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.47 X(o=-0.47,f=-0.087) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.57 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.062 0.742 -0.398 1.00 2.14 N ATOM 2 CA LYS A 1 2.076 0.106 -1.230 1.00 74.45 C ATOM 3 C LYS A 1 1.430 -0.757 -2.310 1.00 34.54 C ATOM 4 O LYS A 1 0.206 -0.869 -2.378 1.00 25.51 O ATOM 5 CB LYS A 1 3.009 -0.749 -0.370 1.00 42.11 C ATOM 6 CG LYS A 1 4.247 -0.007 0.106 1.00 74.55 C ATOM 7 CD LYS A 1 5.518 -0.757 -0.255 1.00 5.41 C ATOM 8 CE LYS A 1 6.738 -0.134 0.407 1.00 65.04 C ATOM 9 NZ LYS A 1 8.007 -0.733 -0.094 1.00 12.22 N ATOM 0 H1 LYS A 1 1.012 1.756 -0.625 1.00 2.14 H new ATOM 0 H2 LYS A 1 0.138 0.301 -0.579 1.00 2.14 H new ATOM 0 H3 LYS A 1 1.312 0.624 0.605 1.00 2.14 H new ATOM 0 HA LYS A 1 2.657 0.891 -1.715 1.00 74.45 H new ATOM 0 HB2 LYS A 1 2.458 -1.113 0.497 1.00 42.11 H new ATOM 0 HB3 LYS A 1 3.317 -1.624 -0.942 1.00 42.11 H new ATOM 0 HG2 LYS A 1 4.271 0.987 -0.340 1.00 74.55 H new ATOM 0 HG3 LYS A 1 4.198 0.129 1.186 1.00 74.55 H new ATOM 0 HD2 LYS A 1 5.427 -1.799 0.053 1.00 5.41 H new ATOM 0 HD3 LYS A 1 5.649 -0.755 -1.337 1.00 5.41 H new ATOM 0 HE2 LYS A 1 6.744 0.940 0.220 1.00 65.04 H new ATOM 0 HE3 LYS A 1 6.674 -0.269 1.487 1.00 65.04 H new ATOM 0 HZ1 LYS A 1 8.815 -0.282 0.381 1.00 12.22 H new ATOM 0 HZ2 LYS A 1 8.012 -1.753 0.107 1.00 12.22 H new ATOM 0 HZ3 LYS A 1 8.081 -0.582 -1.120 1.00 12.22 H new ATOM 23 N ASN A 2 2.260 -1.367 -3.150 1.00 1.43 N ATOM 24 CA ASN A 2 1.769 -2.221 -4.225 1.00 50.30 C ATOM 25 C ASN A 2 1.985 -3.694 -3.891 1.00 54.33 C ATOM 26 O ASN A 2 3.113 -4.187 -3.908 1.00 35.04 O ATOM 27 CB ASN A 2 2.472 -1.876 -5.540 1.00 13.23 C ATOM 28 CG ASN A 2 2.120 -0.487 -6.036 1.00 54.05 C ATOM 29 OD1 ASN A 2 3.000 0.336 -6.289 1.00 71.32 O ATOM 30 ND2 ASN A 2 0.827 -0.220 -6.179 1.00 14.24 N ATOM 0 H ASN A 2 3.276 -1.286 -3.107 1.00 1.43 H new ATOM 0 HA ASN A 2 0.699 -2.045 -4.336 1.00 50.30 H new ATOM 0 HB2 ASN A 2 3.551 -1.947 -5.402 1.00 13.23 H new ATOM 0 HB3 ASN A 2 2.199 -2.610 -6.298 1.00 13.23 H new ATOM 0 HD21 ASN A 2 0.529 0.698 -6.510 1.00 14.24 H new ATOM 0 HD22 ASN A 2 0.132 -0.933 -5.957 1.00 14.24 H new ATOM 37 N LYS A 3 0.895 -4.392 -3.589 1.00 42.22 N ATOM 38 CA LYS A 3 0.963 -5.809 -3.253 1.00 73.03 C ATOM 39 C LYS A 3 0.998 -6.666 -4.515 1.00 30.14 C ATOM 40 O LYS A 3 1.797 -7.596 -4.622 1.00 72.51 O ATOM 41 CB LYS A 3 -0.235 -6.207 -2.387 1.00 43.41 C ATOM 42 CG LYS A 3 -0.389 -5.359 -1.136 1.00 41.55 C ATOM 43 CD LYS A 3 0.913 -5.271 -0.358 1.00 42.53 C ATOM 44 CE LYS A 3 1.469 -6.651 -0.044 1.00 32.05 C ATOM 45 NZ LYS A 3 2.553 -6.594 0.976 1.00 15.52 N ATOM 0 H LYS A 3 -0.046 -3.999 -3.570 1.00 42.22 H new ATOM 0 HA LYS A 3 1.882 -5.980 -2.692 1.00 73.03 H new ATOM 0 HB2 LYS A 3 -1.145 -6.130 -2.982 1.00 43.41 H new ATOM 0 HB3 LYS A 3 -0.132 -7.253 -2.097 1.00 43.41 H new ATOM 0 HG2 LYS A 3 -0.717 -4.357 -1.413 1.00 41.55 H new ATOM 0 HG3 LYS A 3 -1.166 -5.784 -0.500 1.00 41.55 H new ATOM 0 HD2 LYS A 3 1.645 -4.705 -0.934 1.00 42.53 H new ATOM 0 HD3 LYS A 3 0.747 -4.725 0.570 1.00 42.53 H new ATOM 0 HE2 LYS A 3 0.665 -7.293 0.316 1.00 32.05 H new ATOM 0 HE3 LYS A 3 1.854 -7.104 -0.958 1.00 32.05 H new ATOM 0 HZ1 LYS A 3 2.905 -7.555 1.162 1.00 15.52 H new ATOM 0 HZ2 LYS A 3 3.332 -6.002 0.622 1.00 15.52 H new ATOM 0 HZ3 LYS A 3 2.180 -6.185 1.857 1.00 15.52 H new ATOM 59 N SER A 4 0.128 -6.345 -5.467 1.00 62.31 N ATOM 60 CA SER A 4 0.059 -7.088 -6.720 1.00 53.43 C ATOM 61 C SER A 4 0.301 -6.166 -7.912 1.00 15.12 C ATOM 62 O SER A 4 0.723 -6.611 -8.979 1.00 5.11 O ATOM 63 CB SER A 4 -1.303 -7.771 -6.858 1.00 31.11 C ATOM 64 OG SER A 4 -1.440 -8.827 -5.923 1.00 73.43 O ATOM 0 H SER A 4 -0.538 -5.576 -5.395 1.00 62.31 H new ATOM 0 HA SER A 4 0.839 -7.849 -6.706 1.00 53.43 H new ATOM 0 HB2 SER A 4 -2.097 -7.040 -6.705 1.00 31.11 H new ATOM 0 HB3 SER A 4 -1.418 -8.160 -7.870 1.00 31.11 H new ATOM 0 HG SER A 4 -2.319 -9.247 -6.030 1.00 73.43 H new ATOM 70 N ARG A 5 0.029 -4.879 -7.721 1.00 72.11 N ATOM 71 CA ARG A 5 0.215 -3.894 -8.779 1.00 41.15 C ATOM 72 C ARG A 5 1.637 -3.949 -9.329 1.00 45.12 C ATOM 73 O ARG A 5 1.882 -3.597 -10.483 1.00 44.12 O ATOM 74 CB ARG A 5 -0.087 -2.488 -8.256 1.00 63.41 C ATOM 75 CG ARG A 5 -0.842 -1.618 -9.248 1.00 23.44 C ATOM 76 CD ARG A 5 -1.907 -0.782 -8.556 1.00 42.44 C ATOM 77 NE ARG A 5 -2.889 -0.257 -9.501 1.00 75.30 N ATOM 78 CZ ARG A 5 -2.675 0.803 -10.272 1.00 11.23 C ATOM 79 NH1 ARG A 5 -1.519 1.449 -10.210 1.00 64.30 N ATOM 80 NH2 ARG A 5 -3.619 1.220 -11.107 1.00 25.34 N ATOM 0 H ARG A 5 -0.321 -4.495 -6.843 1.00 72.11 H new ATOM 0 HA ARG A 5 -0.478 -4.130 -9.586 1.00 41.15 H new ATOM 0 HB2 ARG A 5 -0.670 -2.568 -7.339 1.00 63.41 H new ATOM 0 HB3 ARG A 5 0.851 -1.997 -7.996 1.00 63.41 H new ATOM 0 HG2 ARG A 5 -0.142 -0.962 -9.765 1.00 23.44 H new ATOM 0 HG3 ARG A 5 -1.308 -2.248 -10.006 1.00 23.44 H new ATOM 0 HD2 ARG A 5 -2.414 -1.389 -7.806 1.00 42.44 H new ATOM 0 HD3 ARG A 5 -1.433 0.046 -8.029 1.00 42.44 H new ATOM 0 HE ARG A 5 -3.789 -0.731 -9.573 1.00 75.30 H new ATOM 0 HH11 ARG A 5 -0.791 1.132 -9.569 1.00 64.30 H new ATOM 0 HH12 ARG A 5 -1.357 2.263 -10.803 1.00 64.30 H new ATOM 0 HH21 ARG A 5 -4.510 0.726 -11.157 1.00 25.34 H new ATOM 0 HH22 ARG A 5 -3.453 2.034 -11.699 1.00 25.34 H new ATOM 94 N VAL A 6 2.572 -4.393 -8.495 1.00 2.43 N ATOM 95 CA VAL A 6 3.970 -4.494 -8.897 1.00 20.43 C ATOM 96 C VAL A 6 4.143 -5.494 -10.035 1.00 21.03 C ATOM 97 O VAL A 6 5.174 -5.513 -10.706 1.00 62.21 O ATOM 98 CB VAL A 6 4.864 -4.917 -7.716 1.00 63.31 C ATOM 99 CG1 VAL A 6 6.334 -4.749 -8.072 1.00 35.40 C ATOM 100 CG2 VAL A 6 4.514 -4.118 -6.470 1.00 42.11 C ATOM 0 H VAL A 6 2.387 -4.689 -7.537 1.00 2.43 H new ATOM 0 HA VAL A 6 4.274 -3.504 -9.237 1.00 20.43 H new ATOM 0 HB VAL A 6 4.684 -5.971 -7.506 1.00 63.31 H new ATOM 0 HG11 VAL A 6 6.950 -5.053 -7.226 1.00 35.40 H new ATOM 0 HG12 VAL A 6 6.572 -5.370 -8.936 1.00 35.40 H new ATOM 0 HG13 VAL A 6 6.534 -3.704 -8.310 1.00 35.40 H new ATOM 0 HG21 VAL A 6 5.155 -4.430 -5.646 1.00 42.11 H new ATOM 0 HG22 VAL A 6 4.664 -3.056 -6.665 1.00 42.11 H new ATOM 0 HG23 VAL A 6 3.471 -4.295 -6.205 1.00 42.11 H new ATOM 110 N ALA A 7 3.126 -6.323 -10.246 1.00 64.32 N ATOM 111 CA ALA A 7 3.165 -7.325 -11.305 1.00 12.51 C ATOM 112 C ALA A 7 3.564 -6.699 -12.637 1.00 74.54 C ATOM 113 O ALA A 7 4.064 -7.384 -13.530 1.00 31.21 O ATOM 114 CB ALA A 7 1.815 -8.016 -11.427 1.00 12.41 C ATOM 0 H ALA A 7 2.266 -6.321 -9.698 1.00 64.32 H new ATOM 0 HA ALA A 7 3.918 -8.068 -11.042 1.00 12.51 H new ATOM 0 HB1 ALA A 7 1.858 -8.761 -12.221 1.00 12.41 H new ATOM 0 HB2 ALA A 7 1.570 -8.504 -10.484 1.00 12.41 H new ATOM 0 HB3 ALA A 7 1.049 -7.278 -11.664 1.00 12.41 H new ATOM 120 N ARG A 8 3.338 -5.396 -12.765 1.00 42.03 N ATOM 121 CA ARG A 8 3.672 -4.679 -13.990 1.00 64.42 C ATOM 122 C ARG A 8 5.098 -4.995 -14.433 1.00 21.20 C ATOM 123 O ARG A 8 5.431 -4.888 -15.612 1.00 51.25 O ATOM 124 CB ARG A 8 3.513 -3.172 -13.784 1.00 42.00 C ATOM 125 CG ARG A 8 4.091 -2.673 -12.470 1.00 12.42 C ATOM 126 CD ARG A 8 5.022 -1.490 -12.684 1.00 40.33 C ATOM 127 NE ARG A 8 4.288 -0.258 -12.960 1.00 54.12 N ATOM 128 CZ ARG A 8 4.865 0.934 -13.064 1.00 15.23 C ATOM 129 NH1 ARG A 8 6.177 1.055 -12.915 1.00 75.53 N ATOM 130 NH2 ARG A 8 4.129 2.009 -13.317 1.00 13.04 N ATOM 0 H ARG A 8 2.925 -4.815 -12.036 1.00 42.03 H new ATOM 0 HA ARG A 8 2.986 -5.006 -14.771 1.00 64.42 H new ATOM 0 HB2 ARG A 8 3.999 -2.648 -14.607 1.00 42.00 H new ATOM 0 HB3 ARG A 8 2.454 -2.918 -13.825 1.00 42.00 H new ATOM 0 HG2 ARG A 8 3.280 -2.383 -11.802 1.00 12.42 H new ATOM 0 HG3 ARG A 8 4.634 -3.481 -11.980 1.00 12.42 H new ATOM 0 HD2 ARG A 8 5.642 -1.352 -11.798 1.00 40.33 H new ATOM 0 HD3 ARG A 8 5.695 -1.704 -13.514 1.00 40.33 H new ATOM 0 HE ARG A 8 3.277 -0.316 -13.079 1.00 54.12 H new ATOM 0 HH11 ARG A 8 6.746 0.231 -12.720 1.00 75.53 H new ATOM 0 HH12 ARG A 8 6.617 1.972 -12.995 1.00 75.53 H new ATOM 0 HH21 ARG A 8 3.119 1.920 -13.432 1.00 13.04 H new ATOM 0 HH22 ARG A 8 4.573 2.924 -13.397 1.00 13.04 H new ATOM 144 N GLY A 9 5.937 -5.385 -13.477 1.00 73.05 N ATOM 145 CA GLY A 9 7.316 -5.710 -13.789 1.00 5.35 C ATOM 146 C GLY A 9 7.438 -6.651 -14.971 1.00 4.43 C ATOM 147 O GLY A 9 8.253 -6.430 -15.867 1.00 2.34 O ATOM 0 H GLY A 9 5.686 -5.481 -12.493 1.00 73.05 H new ATOM 0 HA2 GLY A 9 7.863 -4.792 -14.002 1.00 5.35 H new ATOM 0 HA3 GLY A 9 7.785 -6.165 -12.917 1.00 5.35 H new ATOM 151 N TRP A 10 6.628 -7.703 -14.973 1.00 4.02 N ATOM 152 CA TRP A 10 6.651 -8.682 -16.054 1.00 33.25 C ATOM 153 C TRP A 10 5.258 -8.874 -16.643 1.00 52.01 C ATOM 154 O TRP A 10 4.612 -7.913 -17.059 1.00 33.12 O ATOM 155 CB TRP A 10 7.192 -10.020 -15.546 1.00 51.23 C ATOM 156 CG TRP A 10 6.634 -10.419 -14.214 1.00 23.34 C ATOM 157 CD1 TRP A 10 5.730 -11.413 -13.968 1.00 53.41 C ATOM 158 CD2 TRP A 10 6.944 -9.833 -12.945 1.00 14.13 C ATOM 159 NE1 TRP A 10 5.458 -11.479 -12.623 1.00 10.12 N ATOM 160 CE2 TRP A 10 6.191 -10.521 -11.973 1.00 74.12 C ATOM 161 CE3 TRP A 10 7.785 -8.795 -12.534 1.00 74.21 C ATOM 162 CZ2 TRP A 10 6.254 -10.203 -10.619 1.00 43.53 C ATOM 163 CZ3 TRP A 10 7.846 -8.480 -11.190 1.00 65.01 C ATOM 164 CH2 TRP A 10 7.086 -9.182 -10.246 1.00 31.04 C ATOM 0 H TRP A 10 5.948 -7.900 -14.239 1.00 4.02 H new ATOM 0 HA TRP A 10 7.308 -8.306 -16.838 1.00 33.25 H new ATOM 0 HB2 TRP A 10 6.963 -10.797 -16.275 1.00 51.23 H new ATOM 0 HB3 TRP A 10 8.278 -9.961 -15.474 1.00 51.23 H new ATOM 0 HD1 TRP A 10 5.293 -12.053 -14.720 1.00 53.41 H new ATOM 0 HE1 TRP A 10 4.815 -12.135 -12.180 1.00 10.12 H new ATOM 0 HE3 TRP A 10 8.377 -8.249 -13.254 1.00 74.21 H new ATOM 0 HZ2 TRP A 10 5.668 -10.742 -9.890 1.00 43.53 H new ATOM 0 HZ3 TRP A 10 8.491 -7.678 -10.862 1.00 65.01 H new ATOM 0 HH2 TRP A 10 7.158 -8.912 -9.203 1.00 31.04 H new ATOM 175 N GLY A 11 4.800 -10.122 -16.676 1.00 62.01 N ATOM 176 CA GLY A 11 3.486 -10.416 -17.217 1.00 20.21 C ATOM 177 C GLY A 11 2.652 -11.270 -16.282 1.00 1.50 C ATOM 178 O GLY A 11 2.404 -10.888 -15.138 1.00 22.31 O ATOM 0 H GLY A 11 5.316 -10.934 -16.338 1.00 62.01 H new ATOM 0 HA2 GLY A 11 2.961 -9.482 -17.416 1.00 20.21 H new ATOM 0 HA3 GLY A 11 3.596 -10.930 -18.172 1.00 20.21 H new ATOM 182 N ARG A 12 2.217 -12.427 -16.770 1.00 14.44 N ATOM 183 CA ARG A 12 1.403 -13.335 -15.970 1.00 50.34 C ATOM 184 C ARG A 12 2.034 -14.723 -15.914 1.00 74.14 C ATOM 185 O ARG A 12 1.909 -15.434 -14.917 1.00 2.12 O ATOM 186 CB ARG A 12 -0.011 -13.428 -16.547 1.00 20.02 C ATOM 187 CG ARG A 12 -0.050 -13.432 -18.066 1.00 73.12 C ATOM 188 CD ARG A 12 -1.316 -14.092 -18.589 1.00 35.41 C ATOM 189 NE ARG A 12 -1.078 -14.832 -19.825 1.00 64.42 N ATOM 190 CZ ARG A 12 -2.045 -15.384 -20.550 1.00 45.32 C ATOM 191 NH1 ARG A 12 -3.309 -15.279 -20.165 1.00 2.52 N ATOM 192 NH2 ARG A 12 -1.748 -16.041 -21.664 1.00 23.43 N ATOM 0 H ARG A 12 2.414 -12.758 -17.714 1.00 14.44 H new ATOM 0 HA ARG A 12 1.349 -12.938 -14.956 1.00 50.34 H new ATOM 0 HB2 ARG A 12 -0.486 -14.337 -16.177 1.00 20.02 H new ATOM 0 HB3 ARG A 12 -0.600 -12.588 -16.179 1.00 20.02 H new ATOM 0 HG2 ARG A 12 0.007 -12.408 -18.435 1.00 73.12 H new ATOM 0 HG3 ARG A 12 0.823 -13.959 -18.452 1.00 73.12 H new ATOM 0 HD2 ARG A 12 -1.711 -14.769 -17.832 1.00 35.41 H new ATOM 0 HD3 ARG A 12 -2.076 -13.330 -18.763 1.00 35.41 H new ATOM 0 HE ARG A 12 -0.116 -14.931 -20.150 1.00 64.42 H new ATOM 0 HH11 ARG A 12 -3.541 -14.773 -19.310 1.00 2.52 H new ATOM 0 HH12 ARG A 12 -4.049 -15.704 -20.724 1.00 2.52 H new ATOM 0 HH21 ARG A 12 -0.777 -16.123 -21.964 1.00 23.43 H new ATOM 0 HH22 ARG A 12 -2.491 -16.464 -22.220 1.00 23.43 H new ATOM 206 N LYS A 13 2.710 -15.104 -16.993 1.00 5.35 N ATOM 207 CA LYS A 13 3.362 -16.406 -17.067 1.00 73.14 C ATOM 208 C LYS A 13 4.203 -16.666 -15.822 1.00 20.20 C ATOM 209 O LYS A 13 4.434 -17.816 -15.447 1.00 20.34 O ATOM 210 CB LYS A 13 4.242 -16.488 -18.317 1.00 32.13 C ATOM 211 CG LYS A 13 4.904 -15.171 -18.682 1.00 2.14 C ATOM 212 CD LYS A 13 5.940 -15.353 -19.778 1.00 40.43 C ATOM 213 CE LYS A 13 5.383 -14.968 -21.140 1.00 72.45 C ATOM 214 NZ LYS A 13 6.221 -13.937 -21.812 1.00 10.22 N ATOM 0 H LYS A 13 2.820 -14.529 -17.828 1.00 5.35 H new ATOM 0 HA LYS A 13 2.586 -17.170 -17.125 1.00 73.14 H new ATOM 0 HB2 LYS A 13 5.014 -17.241 -18.159 1.00 32.13 H new ATOM 0 HB3 LYS A 13 3.635 -16.825 -19.157 1.00 32.13 H new ATOM 0 HG2 LYS A 13 4.146 -14.460 -19.011 1.00 2.14 H new ATOM 0 HG3 LYS A 13 5.379 -14.744 -17.799 1.00 2.14 H new ATOM 0 HD2 LYS A 13 6.816 -14.744 -19.557 1.00 40.43 H new ATOM 0 HD3 LYS A 13 6.271 -16.391 -19.799 1.00 40.43 H new ATOM 0 HE2 LYS A 13 5.323 -15.855 -21.771 1.00 72.45 H new ATOM 0 HE3 LYS A 13 4.367 -14.590 -21.023 1.00 72.45 H new ATOM 0 HZ1 LYS A 13 5.807 -13.702 -22.737 1.00 10.22 H new ATOM 0 HZ2 LYS A 13 6.258 -13.081 -21.222 1.00 10.22 H new ATOM 0 HZ3 LYS A 13 7.184 -14.306 -21.947 1.00 10.22 H new ATOM 228 N CYS A 14 4.657 -15.592 -15.185 1.00 72.35 N ATOM 229 CA CYS A 14 5.472 -15.705 -13.981 1.00 42.22 C ATOM 230 C CYS A 14 4.596 -15.889 -12.747 1.00 31.24 C ATOM 231 O CYS A 14 3.593 -15.200 -12.559 1.00 32.54 O ATOM 232 CB CYS A 14 6.351 -14.464 -13.817 1.00 52.23 C ATOM 233 SG CYS A 14 8.112 -14.826 -13.626 1.00 32.34 S ATOM 0 H CYS A 14 4.474 -14.634 -15.482 1.00 72.35 H new ATOM 0 HA CYS A 14 6.110 -16.582 -14.085 1.00 42.22 H new ATOM 0 HB2 CYS A 14 6.216 -13.819 -14.685 1.00 52.23 H new ATOM 0 HB3 CYS A 14 6.010 -13.903 -12.947 1.00 52.23 H new ATOM 0 HG CYS A 14 8.793 -13.722 -13.709 1.00 32.34 H new ATOM 239 N PRO A 15 4.981 -16.842 -11.884 1.00 53.15 N ATOM 240 CA PRO A 15 4.243 -17.140 -10.653 1.00 61.12 C ATOM 241 C PRO A 15 4.360 -16.023 -9.622 1.00 40.43 C ATOM 242 O PRO A 15 3.417 -15.748 -8.879 1.00 72.41 O ATOM 243 CB PRO A 15 4.914 -18.416 -10.138 1.00 4.43 C ATOM 244 CG PRO A 15 6.290 -18.376 -10.707 1.00 64.11 C ATOM 245 CD PRO A 15 6.166 -17.701 -12.045 1.00 32.00 C ATOM 0 HA PRO A 15 3.174 -17.248 -10.835 1.00 61.12 H new ATOM 0 HB2 PRO A 15 4.937 -18.439 -9.048 1.00 4.43 H new ATOM 0 HB3 PRO A 15 4.376 -19.306 -10.465 1.00 4.43 H new ATOM 0 HG2 PRO A 15 6.967 -17.825 -10.053 1.00 64.11 H new ATOM 0 HG3 PRO A 15 6.698 -19.381 -10.813 1.00 64.11 H new ATOM 0 HD2 PRO A 15 7.055 -17.118 -12.285 1.00 32.00 H new ATOM 0 HD3 PRO A 15 6.032 -18.424 -12.849 1.00 32.00 H new ATOM 253 N LEU A 16 5.522 -15.380 -9.583 1.00 20.15 N ATOM 254 CA LEU A 16 5.762 -14.291 -8.642 1.00 42.13 C ATOM 255 C LEU A 16 4.489 -13.485 -8.405 1.00 73.43 C ATOM 256 O LEU A 16 4.046 -13.325 -7.268 1.00 35.42 O ATOM 257 CB LEU A 16 6.869 -13.374 -9.166 1.00 2.05 C ATOM 258 CG LEU A 16 7.809 -13.983 -10.207 1.00 54.21 C ATOM 259 CD1 LEU A 16 8.730 -12.918 -10.782 1.00 22.32 C ATOM 260 CD2 LEU A 16 8.617 -15.118 -9.597 1.00 25.21 C ATOM 0 H LEU A 16 6.312 -15.594 -10.192 1.00 20.15 H new ATOM 0 HA LEU A 16 6.076 -14.726 -7.693 1.00 42.13 H new ATOM 0 HB2 LEU A 16 6.405 -12.488 -9.599 1.00 2.05 H new ATOM 0 HB3 LEU A 16 7.467 -13.038 -8.318 1.00 2.05 H new ATOM 0 HG LEU A 16 7.206 -14.390 -11.019 1.00 54.21 H new ATOM 0 HD11 LEU A 16 9.392 -13.370 -11.521 1.00 22.32 H new ATOM 0 HD12 LEU A 16 8.134 -12.139 -11.257 1.00 22.32 H new ATOM 0 HD13 LEU A 16 9.326 -12.481 -9.981 1.00 22.32 H new ATOM 0 HD21 LEU A 16 9.280 -15.539 -10.352 1.00 25.21 H new ATOM 0 HD22 LEU A 16 9.210 -14.737 -8.766 1.00 25.21 H new ATOM 0 HD23 LEU A 16 7.941 -15.893 -9.235 1.00 25.21 H new ATOM 272 N PHE A 17 3.903 -12.982 -9.487 1.00 4.12 N ATOM 273 CA PHE A 17 2.680 -12.194 -9.397 1.00 54.00 C ATOM 274 C PHE A 17 1.622 -12.721 -10.362 1.00 55.31 C ATOM 275 O PHE A 17 0.641 -12.039 -10.658 1.00 61.10 O ATOM 276 CB PHE A 17 2.972 -10.722 -9.697 1.00 22.31 C ATOM 277 CG PHE A 17 3.504 -9.964 -8.515 1.00 13.25 C ATOM 278 CD1 PHE A 17 4.623 -10.413 -7.833 1.00 44.20 C ATOM 279 CD2 PHE A 17 2.883 -8.802 -8.084 1.00 43.03 C ATOM 280 CE1 PHE A 17 5.115 -9.717 -6.745 1.00 4.12 C ATOM 281 CE2 PHE A 17 3.371 -8.102 -6.997 1.00 51.21 C ATOM 282 CZ PHE A 17 4.488 -8.560 -6.326 1.00 35.43 C ATOM 0 H PHE A 17 4.256 -13.106 -10.436 1.00 4.12 H new ATOM 0 HA PHE A 17 2.296 -12.281 -8.381 1.00 54.00 H new ATOM 0 HB2 PHE A 17 3.693 -10.662 -10.512 1.00 22.31 H new ATOM 0 HB3 PHE A 17 2.057 -10.242 -10.045 1.00 22.31 H new ATOM 0 HD1 PHE A 17 5.117 -11.318 -8.155 1.00 44.20 H new ATOM 0 HD2 PHE A 17 2.008 -8.440 -8.603 1.00 43.03 H new ATOM 0 HE1 PHE A 17 5.989 -10.078 -6.223 1.00 4.12 H new ATOM 0 HE2 PHE A 17 2.879 -7.197 -6.672 1.00 51.21 H new ATOM 0 HZ PHE A 17 4.870 -8.015 -5.476 1.00 35.43 H new ATOM 292 N GLY A 18 1.829 -13.940 -10.850 1.00 73.13 N ATOM 293 CA GLY A 18 0.886 -14.538 -11.777 1.00 72.12 C ATOM 294 C GLY A 18 0.702 -16.024 -11.540 1.00 2.14 C ATOM 295 O GLY A 18 0.728 -16.817 -12.480 1.00 71.42 O ATOM 0 H GLY A 18 2.633 -14.524 -10.620 1.00 73.13 H new ATOM 0 HA2 GLY A 18 -0.077 -14.037 -11.684 1.00 72.12 H new ATOM 0 HA3 GLY A 18 1.233 -14.376 -12.798 1.00 72.12 H new TER 299 GLY A 18