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+ 148:sc= 0.0395 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.05 K(o=-1.1,f=-2.4) 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= -0.542 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.158 0.819 -0.403 1.00 62.04 N ATOM 2 CA LYS A 1 3.092 0.001 -1.169 1.00 12.04 C ATOM 3 C LYS A 1 2.352 -0.857 -2.190 1.00 23.31 C ATOM 4 O LYS A 1 1.179 -1.181 -2.009 1.00 43.03 O ATOM 5 CB LYS A 1 3.907 -0.892 -0.230 1.00 74.24 C ATOM 6 CG LYS A 1 5.297 -0.357 0.064 1.00 1.40 C ATOM 7 CD LYS A 1 5.360 0.312 1.427 1.00 22.43 C ATOM 8 CE LYS A 1 6.797 0.566 1.857 1.00 32.14 C ATOM 9 NZ LYS A 1 7.421 -0.648 2.452 1.00 70.41 N ATOM 0 H1 LYS A 1 2.526 0.957 0.560 1.00 62.04 H new ATOM 0 H2 LYS A 1 2.046 1.743 -0.866 1.00 62.04 H new ATOM 0 H3 LYS A 1 1.236 0.341 -0.356 1.00 62.04 H new ATOM 0 HA LYS A 1 3.768 0.668 -1.704 1.00 12.04 H new ATOM 0 HB2 LYS A 1 3.365 -1.008 0.709 1.00 74.24 H new ATOM 0 HB3 LYS A 1 3.995 -1.885 -0.672 1.00 74.24 H new ATOM 0 HG2 LYS A 1 6.018 -1.174 0.025 1.00 1.40 H new ATOM 0 HG3 LYS A 1 5.583 0.358 -0.707 1.00 1.40 H new ATOM 0 HD2 LYS A 1 4.816 1.256 1.396 1.00 22.43 H new ATOM 0 HD3 LYS A 1 4.864 -0.317 2.166 1.00 22.43 H new ATOM 0 HE2 LYS A 1 7.382 0.890 0.996 1.00 32.14 H new ATOM 0 HE3 LYS A 1 6.821 1.379 2.583 1.00 32.14 H new ATOM 0 HZ1 LYS A 1 8.399 -0.434 2.732 1.00 70.41 H new ATOM 0 HZ2 LYS A 1 6.878 -0.943 3.289 1.00 70.41 H new ATOM 0 HZ3 LYS A 1 7.422 -1.417 1.751 1.00 70.41 H new ATOM 23 N ASN A 2 3.047 -1.224 -3.262 1.00 41.41 N ATOM 24 CA ASN A 2 2.456 -2.046 -4.312 1.00 10.42 C ATOM 25 C ASN A 2 2.647 -3.530 -4.013 1.00 54.50 C ATOM 26 O ASN A 2 3.759 -4.052 -4.090 1.00 73.12 O ATOM 27 CB ASN A 2 3.077 -1.703 -5.667 1.00 42.14 C ATOM 28 CG ASN A 2 2.642 -0.342 -6.175 1.00 43.32 C ATOM 29 OD1 ASN A 2 1.728 0.274 -5.628 1.00 14.12 O ATOM 30 ND2 ASN A 2 3.298 0.134 -7.227 1.00 50.24 N ATOM 0 H ASN A 2 4.020 -0.965 -3.426 1.00 41.41 H new ATOM 0 HA ASN A 2 1.387 -1.835 -4.346 1.00 10.42 H new ATOM 0 HB2 ASN A 2 4.163 -1.726 -5.582 1.00 42.14 H new ATOM 0 HB3 ASN A 2 2.798 -2.465 -6.395 1.00 42.14 H new ATOM 0 HD21 ASN A 2 3.050 1.045 -7.613 1.00 50.24 H new ATOM 0 HD22 ASN A 2 4.050 -0.411 -7.649 1.00 50.24 H new ATOM 37 N LYS A 3 1.554 -4.204 -3.672 1.00 12.10 N ATOM 38 CA LYS A 3 1.598 -5.628 -3.363 1.00 62.21 C ATOM 39 C LYS A 3 1.612 -6.462 -4.640 1.00 53.35 C ATOM 40 O LYS A 3 2.383 -7.413 -4.764 1.00 43.32 O ATOM 41 CB LYS A 3 0.399 -6.021 -2.498 1.00 33.02 C ATOM 42 CG LYS A 3 0.307 -5.244 -1.196 1.00 42.30 C ATOM 43 CD LYS A 3 -0.350 -6.066 -0.100 1.00 70.34 C ATOM 44 CE LYS A 3 -1.790 -6.410 -0.449 1.00 51.12 C ATOM 45 NZ LYS A 3 -2.474 -7.127 0.662 1.00 21.23 N ATOM 0 H LYS A 3 0.626 -3.786 -3.603 1.00 12.10 H new ATOM 0 HA LYS A 3 2.517 -5.826 -2.811 1.00 62.21 H new ATOM 0 HB2 LYS A 3 -0.516 -5.866 -3.069 1.00 33.02 H new ATOM 0 HB3 LYS A 3 0.458 -7.086 -2.272 1.00 33.02 H new ATOM 0 HG2 LYS A 3 1.306 -4.945 -0.878 1.00 42.30 H new ATOM 0 HG3 LYS A 3 -0.263 -4.329 -1.357 1.00 42.30 H new ATOM 0 HD2 LYS A 3 0.217 -6.984 0.057 1.00 70.34 H new ATOM 0 HD3 LYS A 3 -0.324 -5.511 0.838 1.00 70.34 H new ATOM 0 HE2 LYS A 3 -2.336 -5.495 -0.681 1.00 51.12 H new ATOM 0 HE3 LYS A 3 -1.808 -7.029 -1.346 1.00 51.12 H new ATOM 0 HZ1 LYS A 3 -3.453 -7.344 0.385 1.00 21.23 H new ATOM 0 HZ2 LYS A 3 -1.968 -8.012 0.867 1.00 21.23 H new ATOM 0 HZ3 LYS A 3 -2.479 -6.527 1.511 1.00 21.23 H new ATOM 59 N SER A 4 0.754 -6.098 -5.588 1.00 51.34 N ATOM 60 CA SER A 4 0.666 -6.814 -6.856 1.00 10.34 C ATOM 61 C SER A 4 0.921 -5.874 -8.030 1.00 2.53 C ATOM 62 O SER A 4 1.305 -6.309 -9.116 1.00 14.34 O ATOM 63 CB SER A 4 -0.709 -7.468 -7.001 1.00 71.44 C ATOM 64 OG SER A 4 -0.836 -8.586 -6.140 1.00 23.23 O ATOM 0 H SER A 4 0.110 -5.312 -5.502 1.00 51.34 H new ATOM 0 HA SER A 4 1.432 -7.589 -6.861 1.00 10.34 H new ATOM 0 HB2 SER A 4 -1.487 -6.740 -6.773 1.00 71.44 H new ATOM 0 HB3 SER A 4 -0.859 -7.782 -8.034 1.00 71.44 H new ATOM 0 HG SER A 4 -1.724 -8.985 -6.251 1.00 23.23 H new ATOM 70 N ARG A 5 0.705 -4.582 -7.803 1.00 4.11 N ATOM 71 CA ARG A 5 0.910 -3.579 -8.841 1.00 65.23 C ATOM 72 C ARG A 5 2.329 -3.656 -9.399 1.00 74.41 C ATOM 73 O ARG A 5 2.580 -3.268 -10.540 1.00 4.11 O ATOM 74 CB ARG A 5 0.644 -2.178 -8.287 1.00 25.40 C ATOM 75 CG ARG A 5 -0.105 -1.274 -9.252 1.00 1.14 C ATOM 76 CD ARG A 5 -1.133 -0.418 -8.528 1.00 72.43 C ATOM 77 NE ARG A 5 -2.488 -0.942 -8.684 1.00 24.12 N ATOM 78 CZ ARG A 5 -3.205 -0.807 -9.794 1.00 23.52 C ATOM 79 NH1 ARG A 5 -2.699 -0.170 -10.840 1.00 41.34 N ATOM 80 NH2 ARG A 5 -4.430 -1.312 -9.859 1.00 13.23 N ATOM 0 H ARG A 5 0.388 -4.206 -6.910 1.00 4.11 H new ATOM 0 HA ARG A 5 0.208 -3.781 -9.650 1.00 65.23 H new ATOM 0 HB2 ARG A 5 0.071 -2.264 -7.364 1.00 25.40 H new ATOM 0 HB3 ARG A 5 1.595 -1.712 -8.029 1.00 25.40 H new ATOM 0 HG2 ARG A 5 0.603 -0.631 -9.774 1.00 1.14 H new ATOM 0 HG3 ARG A 5 -0.603 -1.880 -10.009 1.00 1.14 H new ATOM 0 HD2 ARG A 5 -0.883 -0.369 -7.468 1.00 72.43 H new ATOM 0 HD3 ARG A 5 -1.092 0.601 -8.912 1.00 72.43 H new ATOM 0 HE ARG A 5 -2.906 -1.439 -7.897 1.00 24.12 H new ATOM 0 HH11 ARG A 5 -1.757 0.218 -10.794 1.00 41.34 H new ATOM 0 HH12 ARG A 5 -3.252 -0.068 -11.691 1.00 41.34 H new ATOM 0 HH21 ARG A 5 -4.822 -1.804 -9.056 1.00 13.23 H new ATOM 0 HH22 ARG A 5 -4.980 -1.208 -10.712 1.00 13.23 H new ATOM 94 N VAL A 6 3.252 -4.160 -8.586 1.00 42.14 N ATOM 95 CA VAL A 6 4.645 -4.289 -8.998 1.00 51.34 C ATOM 96 C VAL A 6 4.796 -5.320 -10.111 1.00 53.10 C ATOM 97 O VAL A 6 5.846 -5.414 -10.746 1.00 12.02 O ATOM 98 CB VAL A 6 5.545 -4.691 -7.815 1.00 43.22 C ATOM 99 CG1 VAL A 6 7.013 -4.598 -8.205 1.00 74.20 C ATOM 100 CG2 VAL A 6 5.251 -3.820 -6.603 1.00 23.43 C ATOM 0 H VAL A 6 3.060 -4.486 -7.639 1.00 42.14 H new ATOM 0 HA VAL A 6 4.958 -3.312 -9.367 1.00 51.34 H new ATOM 0 HB VAL A 6 5.329 -5.726 -7.551 1.00 43.22 H new ATOM 0 HG11 VAL A 6 7.634 -4.886 -7.357 1.00 74.20 H new ATOM 0 HG12 VAL A 6 7.210 -5.267 -9.042 1.00 74.20 H new ATOM 0 HG13 VAL A 6 7.248 -3.574 -8.496 1.00 74.20 H new ATOM 0 HG21 VAL A 6 5.896 -4.118 -5.776 1.00 23.43 H new ATOM 0 HG22 VAL A 6 5.438 -2.775 -6.852 1.00 23.43 H new ATOM 0 HG23 VAL A 6 4.208 -3.942 -6.312 1.00 23.43 H new ATOM 110 N ALA A 7 3.739 -6.092 -10.342 1.00 52.43 N ATOM 111 CA ALA A 7 3.752 -7.115 -11.380 1.00 45.24 C ATOM 112 C ALA A 7 4.226 -6.540 -12.711 1.00 75.23 C ATOM 113 O ALA A 7 4.706 -7.271 -13.578 1.00 4.23 O ATOM 114 CB ALA A 7 2.370 -7.732 -11.531 1.00 60.13 C ATOM 0 H ALA A 7 2.863 -6.028 -9.824 1.00 52.43 H new ATOM 0 HA ALA A 7 4.454 -7.893 -11.080 1.00 45.24 H new ATOM 0 HB1 ALA A 7 2.395 -8.494 -12.310 1.00 60.13 H new ATOM 0 HB2 ALA A 7 2.070 -8.187 -10.587 1.00 60.13 H new ATOM 0 HB3 ALA A 7 1.654 -6.957 -11.804 1.00 60.13 H new ATOM 120 N ARG A 8 4.085 -5.228 -12.867 1.00 43.13 N ATOM 121 CA ARG A 8 4.497 -4.556 -14.094 1.00 73.00 C ATOM 122 C ARG A 8 5.905 -4.980 -14.500 1.00 3.22 C ATOM 123 O ARG A 8 6.265 -4.930 -15.675 1.00 60.53 O ATOM 124 CB ARG A 8 4.442 -3.038 -13.912 1.00 73.05 C ATOM 125 CG ARG A 8 3.162 -2.549 -13.253 1.00 61.54 C ATOM 126 CD ARG A 8 2.432 -1.544 -14.131 1.00 24.34 C ATOM 127 NE ARG A 8 1.597 -2.198 -15.134 1.00 64.54 N ATOM 128 CZ ARG A 8 0.461 -2.824 -14.850 1.00 72.53 C ATOM 129 NH1 ARG A 8 0.026 -2.880 -13.599 1.00 72.41 N ATOM 130 NH2 ARG A 8 -0.244 -3.396 -15.819 1.00 4.31 N ATOM 0 H ARG A 8 3.689 -4.609 -12.160 1.00 43.13 H new ATOM 0 HA ARG A 8 3.807 -4.845 -14.886 1.00 73.00 H new ATOM 0 HB2 ARG A 8 5.294 -2.722 -13.310 1.00 73.05 H new ATOM 0 HB3 ARG A 8 4.545 -2.560 -14.886 1.00 73.05 H new ATOM 0 HG2 ARG A 8 2.509 -3.398 -13.049 1.00 61.54 H new ATOM 0 HG3 ARG A 8 3.398 -2.091 -12.293 1.00 61.54 H new ATOM 0 HD2 ARG A 8 1.812 -0.901 -13.507 1.00 24.34 H new ATOM 0 HD3 ARG A 8 3.159 -0.901 -14.628 1.00 24.34 H new ATOM 0 HE ARG A 8 1.903 -2.173 -16.107 1.00 64.54 H new ATOM 0 HH11 ARG A 8 0.564 -2.442 -12.852 1.00 72.41 H new ATOM 0 HH12 ARG A 8 -0.847 -3.362 -13.384 1.00 72.41 H new ATOM 0 HH21 ARG A 8 0.087 -3.355 -16.783 1.00 4.31 H new ATOM 0 HH22 ARG A 8 -1.116 -3.877 -15.599 1.00 4.31 H new ATOM 144 N GLY A 9 6.699 -5.396 -13.517 1.00 51.24 N ATOM 145 CA GLY A 9 8.059 -5.821 -13.792 1.00 71.31 C ATOM 146 C GLY A 9 8.141 -6.779 -14.964 1.00 61.11 C ATOM 147 O GLY A 9 8.983 -6.618 -15.848 1.00 21.24 O ATOM 0 H GLY A 9 6.424 -5.446 -12.536 1.00 51.24 H new ATOM 0 HA2 GLY A 9 8.675 -4.946 -13.998 1.00 71.31 H new ATOM 0 HA3 GLY A 9 8.473 -6.301 -12.905 1.00 71.31 H new ATOM 151 N TRP A 10 7.267 -7.778 -14.972 1.00 34.44 N ATOM 152 CA TRP A 10 7.245 -8.767 -16.044 1.00 23.24 C ATOM 153 C TRP A 10 5.852 -8.880 -16.653 1.00 2.23 C ATOM 154 O TRP A 10 5.272 -7.886 -17.088 1.00 5.21 O ATOM 155 CB TRP A 10 7.697 -10.130 -15.517 1.00 70.40 C ATOM 156 CG TRP A 10 7.094 -10.484 -14.191 1.00 62.42 C ATOM 157 CD1 TRP A 10 6.130 -11.422 -13.953 1.00 50.15 C ATOM 158 CD2 TRP A 10 7.414 -9.904 -12.922 1.00 63.40 C ATOM 159 NE1 TRP A 10 5.831 -11.460 -12.613 1.00 4.43 N ATOM 160 CE2 TRP A 10 6.606 -10.539 -11.958 1.00 63.03 C ATOM 161 CE3 TRP A 10 8.306 -8.913 -12.505 1.00 42.44 C ATOM 162 CZ2 TRP A 10 6.664 -10.212 -10.606 1.00 45.53 C ATOM 163 CZ3 TRP A 10 8.362 -8.588 -11.163 1.00 65.53 C ATOM 164 CH2 TRP A 10 7.547 -9.237 -10.227 1.00 15.35 C ATOM 0 H TRP A 10 6.564 -7.925 -14.248 1.00 34.44 H new ATOM 0 HA TRP A 10 7.935 -8.439 -16.822 1.00 23.24 H new ATOM 0 HB2 TRP A 10 7.434 -10.898 -16.244 1.00 70.40 H new ATOM 0 HB3 TRP A 10 8.783 -10.135 -15.427 1.00 70.40 H new ATOM 0 HD1 TRP A 10 5.670 -12.043 -14.708 1.00 50.15 H new ATOM 0 HE1 TRP A 10 5.144 -12.074 -12.176 1.00 4.43 H new ATOM 0 HE3 TRP A 10 8.941 -8.410 -13.219 1.00 42.44 H new ATOM 0 HZ2 TRP A 10 6.035 -10.709 -9.882 1.00 45.53 H new ATOM 0 HZ3 TRP A 10 9.046 -7.821 -10.830 1.00 65.53 H new ATOM 0 HH2 TRP A 10 7.617 -8.963 -9.185 1.00 15.35 H new ATOM 175 N GLY A 11 5.319 -10.098 -16.680 1.00 44.22 N ATOM 176 CA GLY A 11 3.998 -10.317 -17.238 1.00 52.12 C ATOM 177 C GLY A 11 3.096 -11.100 -16.304 1.00 44.40 C ATOM 178 O GLY A 11 2.860 -10.687 -15.168 1.00 62.14 O ATOM 0 H GLY A 11 5.779 -10.937 -16.325 1.00 44.22 H new ATOM 0 HA2 GLY A 11 3.537 -9.355 -17.461 1.00 52.12 H new ATOM 0 HA3 GLY A 11 4.090 -10.853 -18.183 1.00 52.12 H new ATOM 182 N ARG A 12 2.590 -12.231 -16.783 1.00 24.42 N ATOM 183 CA ARG A 12 1.707 -13.072 -15.983 1.00 44.03 C ATOM 184 C ARG A 12 2.241 -14.499 -15.903 1.00 71.34 C ATOM 185 O ARG A 12 2.058 -15.187 -14.899 1.00 2.15 O ATOM 186 CB ARG A 12 0.297 -13.076 -16.576 1.00 42.31 C ATOM 187 CG ARG A 12 0.275 -13.101 -18.096 1.00 3.24 C ATOM 188 CD ARG A 12 -1.110 -13.435 -18.627 1.00 64.44 C ATOM 189 NE ARG A 12 -1.920 -12.238 -18.836 1.00 64.32 N ATOM 190 CZ ARG A 12 -3.048 -12.228 -19.536 1.00 55.33 C ATOM 191 NH1 ARG A 12 -3.499 -13.344 -20.091 1.00 64.45 N ATOM 192 NH2 ARG A 12 -3.730 -11.098 -19.682 1.00 22.43 N ATOM 0 H ARG A 12 2.776 -12.587 -17.721 1.00 24.42 H new ATOM 0 HA ARG A 12 1.669 -12.660 -14.975 1.00 44.03 H new ATOM 0 HB2 ARG A 12 -0.244 -13.944 -16.199 1.00 42.31 H new ATOM 0 HB3 ARG A 12 -0.237 -12.192 -16.228 1.00 42.31 H new ATOM 0 HG2 ARG A 12 0.590 -12.131 -18.482 1.00 3.24 H new ATOM 0 HG3 ARG A 12 0.992 -13.837 -18.459 1.00 3.24 H new ATOM 0 HD2 ARG A 12 -1.016 -13.978 -19.568 1.00 64.44 H new ATOM 0 HD3 ARG A 12 -1.617 -14.098 -17.926 1.00 64.44 H new ATOM 0 HE ARG A 12 -1.602 -11.362 -18.422 1.00 64.32 H new ATOM 0 HH11 ARG A 12 -2.979 -14.215 -19.981 1.00 64.45 H new ATOM 0 HH12 ARG A 12 -4.366 -13.332 -20.628 1.00 64.45 H new ATOM 0 HH21 ARG A 12 -3.387 -10.237 -19.256 1.00 22.43 H new ATOM 0 HH22 ARG A 12 -4.597 -11.091 -20.220 1.00 22.43 H new ATOM 206 N LYS A 13 2.901 -14.939 -16.969 1.00 70.23 N ATOM 207 CA LYS A 13 3.462 -16.284 -17.021 1.00 43.12 C ATOM 208 C LYS A 13 4.269 -16.586 -15.762 1.00 44.55 C ATOM 209 O LYS A 13 4.417 -17.744 -15.371 1.00 71.02 O ATOM 210 CB LYS A 13 4.349 -16.441 -18.258 1.00 61.34 C ATOM 211 CG LYS A 13 5.103 -15.177 -18.631 1.00 3.40 C ATOM 212 CD LYS A 13 6.138 -15.442 -19.712 1.00 32.22 C ATOM 213 CE LYS A 13 5.653 -14.974 -21.075 1.00 55.40 C ATOM 214 NZ LYS A 13 5.638 -16.082 -22.070 1.00 2.33 N ATOM 0 H LYS A 13 3.061 -14.383 -17.809 1.00 70.23 H new ATOM 0 HA LYS A 13 2.636 -16.993 -17.081 1.00 43.12 H new ATOM 0 HB2 LYS A 13 5.066 -17.243 -18.081 1.00 61.34 H new ATOM 0 HB3 LYS A 13 3.730 -16.747 -19.102 1.00 61.34 H new ATOM 0 HG2 LYS A 13 4.398 -14.421 -18.978 1.00 3.40 H new ATOM 0 HG3 LYS A 13 5.595 -14.772 -17.747 1.00 3.40 H new ATOM 0 HD2 LYS A 13 7.067 -14.931 -19.460 1.00 32.22 H new ATOM 0 HD3 LYS A 13 6.361 -16.508 -19.750 1.00 32.22 H new ATOM 0 HE2 LYS A 13 4.650 -14.558 -20.980 1.00 55.40 H new ATOM 0 HE3 LYS A 13 6.298 -14.172 -21.434 1.00 55.40 H new ATOM 0 HZ1 LYS A 13 5.301 -15.722 -22.986 1.00 2.33 H new ATOM 0 HZ2 LYS A 13 6.599 -16.463 -22.180 1.00 2.33 H new ATOM 0 HZ3 LYS A 13 5.003 -16.836 -21.740 1.00 2.33 H new ATOM 228 N CYS A 14 4.788 -15.537 -15.133 1.00 31.34 N ATOM 229 CA CYS A 14 5.580 -15.691 -13.917 1.00 54.51 C ATOM 230 C CYS A 14 4.678 -15.800 -12.691 1.00 44.24 C ATOM 231 O CYS A 14 3.725 -15.040 -12.522 1.00 75.11 O ATOM 232 CB CYS A 14 6.539 -14.510 -13.756 1.00 72.33 C ATOM 233 SG CYS A 14 8.270 -14.989 -13.546 1.00 73.21 S ATOM 0 H CYS A 14 4.675 -14.572 -15.444 1.00 31.34 H new ATOM 0 HA CYS A 14 6.158 -16.611 -14.003 1.00 54.51 H new ATOM 0 HB2 CYS A 14 6.455 -13.866 -14.631 1.00 72.33 H new ATOM 0 HB3 CYS A 14 6.229 -13.919 -12.894 1.00 72.33 H new ATOM 0 HG CYS A 14 9.026 -13.935 -13.632 1.00 73.21 H new ATOM 239 N PRO A 15 4.985 -16.768 -11.816 1.00 20.43 N ATOM 240 CA PRO A 15 4.214 -17.001 -10.591 1.00 22.12 C ATOM 241 C PRO A 15 4.398 -15.884 -9.569 1.00 61.11 C ATOM 242 O PRO A 15 3.471 -15.542 -8.834 1.00 73.11 O ATOM 243 CB PRO A 15 4.788 -18.315 -10.055 1.00 74.41 C ATOM 244 CG PRO A 15 6.169 -18.379 -10.608 1.00 65.11 C ATOM 245 CD PRO A 15 6.108 -17.711 -11.954 1.00 2.33 C ATOM 0 HA PRO A 15 3.142 -17.036 -10.785 1.00 22.12 H new ATOM 0 HB2 PRO A 15 4.797 -18.328 -8.965 1.00 74.41 H new ATOM 0 HB3 PRO A 15 4.192 -19.168 -10.379 1.00 74.41 H new ATOM 0 HG2 PRO A 15 6.876 -17.871 -9.952 1.00 65.11 H new ATOM 0 HG3 PRO A 15 6.505 -19.412 -10.700 1.00 65.11 H new ATOM 0 HD2 PRO A 15 7.039 -17.195 -12.189 1.00 2.33 H new ATOM 0 HD3 PRO A 15 5.932 -18.432 -12.753 1.00 2.33 H new ATOM 253 N LEU A 16 5.599 -15.318 -9.528 1.00 23.30 N ATOM 254 CA LEU A 16 5.905 -14.238 -8.596 1.00 71.40 C ATOM 255 C LEU A 16 4.688 -13.343 -8.382 1.00 24.51 C ATOM 256 O LEU A 16 4.247 -13.138 -7.251 1.00 73.50 O ATOM 257 CB LEU A 16 7.079 -13.407 -9.116 1.00 11.34 C ATOM 258 CG LEU A 16 7.984 -14.091 -10.141 1.00 3.34 C ATOM 259 CD1 LEU A 16 8.986 -13.100 -10.714 1.00 13.15 C ATOM 260 CD2 LEU A 16 8.703 -15.275 -9.511 1.00 4.21 C ATOM 0 H LEU A 16 6.377 -15.589 -10.129 1.00 23.30 H new ATOM 0 HA LEU A 16 6.179 -14.683 -7.639 1.00 71.40 H new ATOM 0 HB2 LEU A 16 6.683 -12.495 -9.562 1.00 11.34 H new ATOM 0 HB3 LEU A 16 7.690 -13.106 -8.265 1.00 11.34 H new ATOM 0 HG LEU A 16 7.363 -14.461 -10.957 1.00 3.34 H new ATOM 0 HD11 LEU A 16 9.622 -13.605 -11.442 1.00 13.15 H new ATOM 0 HD12 LEU A 16 8.453 -12.284 -11.202 1.00 13.15 H new ATOM 0 HD13 LEU A 16 9.603 -12.700 -9.909 1.00 13.15 H new ATOM 0 HD21 LEU A 16 9.343 -15.750 -10.255 1.00 4.21 H new ATOM 0 HD22 LEU A 16 9.312 -14.928 -8.676 1.00 4.21 H new ATOM 0 HD23 LEU A 16 7.970 -15.996 -9.150 1.00 4.21 H new ATOM 272 N PHE A 17 4.150 -12.814 -9.475 1.00 74.54 N ATOM 273 CA PHE A 17 2.983 -11.942 -9.408 1.00 32.43 C ATOM 274 C PHE A 17 1.893 -12.416 -10.365 1.00 63.23 C ATOM 275 O PHE A 17 0.958 -11.678 -10.673 1.00 65.24 O ATOM 276 CB PHE A 17 3.377 -10.501 -9.738 1.00 72.45 C ATOM 277 CG PHE A 17 3.958 -9.756 -8.571 1.00 40.13 C ATOM 278 CD1 PHE A 17 3.441 -8.529 -8.189 1.00 14.21 C ATOM 279 CD2 PHE A 17 5.022 -10.282 -7.857 1.00 23.02 C ATOM 280 CE1 PHE A 17 3.973 -7.840 -7.115 1.00 31.30 C ATOM 281 CE2 PHE A 17 5.558 -9.598 -6.782 1.00 23.41 C ATOM 282 CZ PHE A 17 5.034 -8.375 -6.411 1.00 72.53 C ATOM 0 H PHE A 17 4.503 -12.974 -10.418 1.00 74.54 H new ATOM 0 HA PHE A 17 2.590 -11.980 -8.392 1.00 32.43 H new ATOM 0 HB2 PHE A 17 4.102 -10.508 -10.552 1.00 72.45 H new ATOM 0 HB3 PHE A 17 2.499 -9.966 -10.099 1.00 72.45 H new ATOM 0 HD1 PHE A 17 2.612 -8.105 -8.737 1.00 14.21 H new ATOM 0 HD2 PHE A 17 5.437 -11.237 -8.143 1.00 23.02 H new ATOM 0 HE1 PHE A 17 3.560 -6.885 -6.827 1.00 31.30 H new ATOM 0 HE2 PHE A 17 6.386 -10.020 -6.232 1.00 23.41 H new ATOM 0 HZ PHE A 17 5.453 -7.838 -5.573 1.00 72.53 H new ATOM 292 N GLY A 18 2.022 -13.654 -10.833 1.00 63.13 N ATOM 293 CA GLY A 18 1.043 -14.206 -11.751 1.00 42.24 C ATOM 294 C GLY A 18 -0.371 -14.117 -11.213 1.00 20.20 C ATOM 295 O GLY A 18 -1.331 -14.039 -11.980 1.00 65.40 O ATOM 0 H GLY A 18 2.787 -14.284 -10.593 1.00 63.13 H new ATOM 0 HA2 GLY A 18 1.101 -13.675 -12.701 1.00 42.24 H new ATOM 0 HA3 GLY A 18 1.287 -15.249 -11.953 1.00 42.24 H new TER 299 GLY A 18