USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc=-0.000242 X(o=-0.00024,f=-0.011) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0346 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.376 -0.037 -1.681 1.00 1.12 N ATOM 2 CA GLY A 1 4.036 -0.591 -1.612 1.00 44.32 C ATOM 3 C GLY A 1 3.352 -0.622 -2.964 1.00 51.43 C ATOM 4 O GLY A 1 3.832 -1.266 -3.896 1.00 64.10 O ATOM 0 H1 GLY A 1 5.801 -0.037 -0.732 1.00 1.12 H new ATOM 0 H2 GLY A 1 5.958 -0.614 -2.321 1.00 1.12 H new ATOM 0 H3 GLY A 1 5.330 0.938 -2.039 1.00 1.12 H new ATOM 0 HA2 GLY A 1 4.085 -1.603 -1.209 1.00 44.32 H new ATOM 0 HA3 GLY A 1 3.437 -0.001 -0.919 1.00 44.32 H new ATOM 8 N ALA A 2 2.226 0.075 -3.072 1.00 15.44 N ATOM 9 CA ALA A 2 1.474 0.125 -4.320 1.00 0.44 C ATOM 10 C ALA A 2 0.249 1.024 -4.187 1.00 43.33 C ATOM 11 O ALA A 2 -0.137 1.707 -5.136 1.00 65.34 O ATOM 12 CB ALA A 2 1.059 -1.276 -4.742 1.00 63.14 C ATOM 0 H ALA A 2 1.814 0.613 -2.310 1.00 15.44 H new ATOM 0 HA ALA A 2 2.121 0.548 -5.089 1.00 0.44 H new ATOM 0 HB1 ALA A 2 0.498 -1.224 -5.675 1.00 63.14 H new ATOM 0 HB2 ALA A 2 1.947 -1.891 -4.886 1.00 63.14 H new ATOM 0 HB3 ALA A 2 0.433 -1.719 -3.967 1.00 63.14 H new ATOM 18 N TRP A 3 -0.357 1.019 -3.006 1.00 54.00 N ATOM 19 CA TRP A 3 -1.540 1.834 -2.751 1.00 3.13 C ATOM 20 C TRP A 3 -1.164 3.304 -2.594 1.00 33.40 C ATOM 21 O TRP A 3 -1.907 4.193 -3.011 1.00 31.41 O ATOM 22 CB TRP A 3 -2.262 1.343 -1.495 1.00 62.31 C ATOM 23 CG TRP A 3 -1.453 1.503 -0.244 1.00 1.35 C ATOM 24 CD1 TRP A 3 -0.629 0.574 0.325 1.00 52.11 C ATOM 25 CD2 TRP A 3 -1.393 2.662 0.595 1.00 44.31 C ATOM 26 NE1 TRP A 3 -0.060 1.086 1.466 1.00 33.33 N ATOM 27 CE2 TRP A 3 -0.512 2.365 1.653 1.00 3.34 C ATOM 28 CE3 TRP A 3 -1.995 3.923 0.554 1.00 61.54 C ATOM 29 CZ2 TRP A 3 -0.222 3.283 2.660 1.00 62.33 C ATOM 30 CZ3 TRP A 3 -1.706 4.832 1.553 1.00 33.23 C ATOM 31 CH2 TRP A 3 -0.826 4.509 2.594 1.00 22.14 C ATOM 0 H TRP A 3 -0.050 0.460 -2.210 1.00 54.00 H new ATOM 0 HA TRP A 3 -2.208 1.738 -3.607 1.00 3.13 H new ATOM 0 HB2 TRP A 3 -3.199 1.890 -1.386 1.00 62.31 H new ATOM 0 HB3 TRP A 3 -2.520 0.291 -1.620 1.00 62.31 H new ATOM 0 HD1 TRP A 3 -0.451 -0.417 -0.065 1.00 52.11 H new ATOM 0 HE1 TRP A 3 0.593 0.593 2.075 1.00 33.33 H new ATOM 0 HE3 TRP A 3 -2.674 4.182 -0.245 1.00 61.54 H new ATOM 0 HZ2 TRP A 3 0.455 3.036 3.464 1.00 62.33 H new ATOM 0 HZ3 TRP A 3 -2.166 5.809 1.531 1.00 33.23 H new ATOM 0 HH2 TRP A 3 -0.620 5.242 3.360 1.00 22.14 H new ATOM 42 N LYS A 4 -0.007 3.553 -1.991 1.00 11.14 N ATOM 43 CA LYS A 4 0.468 4.915 -1.780 1.00 4.21 C ATOM 44 C LYS A 4 0.851 5.569 -3.104 1.00 23.22 C ATOM 45 O LYS A 4 0.790 6.789 -3.244 1.00 44.45 O ATOM 46 CB LYS A 4 1.670 4.917 -0.832 1.00 13.12 C ATOM 47 CG LYS A 4 2.298 6.288 -0.649 1.00 32.24 C ATOM 48 CD LYS A 4 3.357 6.275 0.441 1.00 60.32 C ATOM 49 CE LYS A 4 2.731 6.236 1.826 1.00 10.45 C ATOM 50 NZ LYS A 4 3.128 7.414 2.647 1.00 30.22 N ATOM 0 H LYS A 4 0.620 2.829 -1.640 1.00 11.14 H new ATOM 0 HA LYS A 4 -0.342 5.490 -1.331 1.00 4.21 H new ATOM 0 HB2 LYS A 4 1.356 4.538 0.140 1.00 13.12 H new ATOM 0 HB3 LYS A 4 2.424 4.229 -1.214 1.00 13.12 H new ATOM 0 HG2 LYS A 4 2.745 6.613 -1.588 1.00 32.24 H new ATOM 0 HG3 LYS A 4 1.524 7.013 -0.397 1.00 32.24 H new ATOM 0 HD2 LYS A 4 4.006 5.409 0.309 1.00 60.32 H new ATOM 0 HD3 LYS A 4 3.986 7.161 0.350 1.00 60.32 H new ATOM 0 HE2 LYS A 4 1.645 6.207 1.733 1.00 10.45 H new ATOM 0 HE3 LYS A 4 3.032 5.320 2.335 1.00 10.45 H new ATOM 0 HZ1 LYS A 4 2.681 7.351 3.584 1.00 30.22 H new ATOM 0 HZ2 LYS A 4 4.162 7.428 2.757 1.00 30.22 H new ATOM 0 HZ3 LYS A 4 2.818 8.287 2.174 1.00 30.22 H new ATOM 64 N ASN A 5 1.244 4.748 -4.072 1.00 64.41 N ATOM 65 CA ASN A 5 1.636 5.247 -5.385 1.00 61.53 C ATOM 66 C ASN A 5 0.533 6.110 -5.990 1.00 64.04 C ATOM 67 O ASN A 5 0.792 7.204 -6.493 1.00 13.05 O ATOM 68 CB ASN A 5 1.958 4.080 -6.322 1.00 12.21 C ATOM 69 CG ASN A 5 3.434 4.002 -6.662 1.00 54.23 C ATOM 70 OD1 ASN A 5 4.000 4.934 -7.234 1.00 62.41 O ATOM 71 ND2 ASN A 5 4.063 2.887 -6.312 1.00 23.15 N ATOM 0 H ASN A 5 1.300 3.734 -3.972 1.00 64.41 H new ATOM 0 HA ASN A 5 2.528 5.862 -5.261 1.00 61.53 H new ATOM 0 HB2 ASN A 5 1.646 3.146 -5.855 1.00 12.21 H new ATOM 0 HB3 ASN A 5 1.381 4.186 -7.241 1.00 12.21 H new ATOM 0 HD21 ASN A 5 5.056 2.776 -6.516 1.00 23.15 H new ATOM 0 HD22 ASN A 5 3.553 2.141 -5.839 1.00 23.15 H new ATOM 78 N PHE A 6 -0.697 5.611 -5.938 1.00 71.33 N ATOM 79 CA PHE A 6 -1.840 6.336 -6.481 1.00 61.23 C ATOM 80 C PHE A 6 -1.984 7.701 -5.815 1.00 52.03 C ATOM 81 O PHE A 6 -2.110 8.722 -6.491 1.00 14.55 O ATOM 82 CB PHE A 6 -3.123 5.524 -6.291 1.00 10.45 C ATOM 83 CG PHE A 6 -4.266 6.001 -7.141 1.00 65.23 C ATOM 84 CD1 PHE A 6 -4.851 7.235 -6.911 1.00 4.43 C ATOM 85 CD2 PHE A 6 -4.755 5.214 -8.171 1.00 62.42 C ATOM 86 CE1 PHE A 6 -5.902 7.677 -7.692 1.00 61.10 C ATOM 87 CE2 PHE A 6 -5.805 5.650 -8.956 1.00 35.00 C ATOM 88 CZ PHE A 6 -6.381 6.883 -8.715 1.00 65.53 C ATOM 0 H PHE A 6 -0.928 4.707 -5.525 1.00 71.33 H new ATOM 0 HA PHE A 6 -1.670 6.488 -7.547 1.00 61.23 H new ATOM 0 HB2 PHE A 6 -2.920 4.479 -6.523 1.00 10.45 H new ATOM 0 HB3 PHE A 6 -3.418 5.566 -5.243 1.00 10.45 H new ATOM 0 HD1 PHE A 6 -4.481 7.860 -6.111 1.00 4.43 H new ATOM 0 HD2 PHE A 6 -4.310 4.249 -8.362 1.00 62.42 H new ATOM 0 HE1 PHE A 6 -6.348 8.642 -7.502 1.00 61.10 H new ATOM 0 HE2 PHE A 6 -6.175 5.028 -9.757 1.00 35.00 H new ATOM 0 HZ PHE A 6 -7.204 7.225 -9.325 1.00 65.53 H new ATOM 98 N TRP A 7 -1.965 7.709 -4.487 1.00 52.34 N ATOM 99 CA TRP A 7 -2.095 8.949 -3.729 1.00 64.41 C ATOM 100 C TRP A 7 -1.023 9.952 -4.140 1.00 2.25 C ATOM 101 O TRP A 7 -1.289 11.149 -4.249 1.00 75.13 O ATOM 102 CB TRP A 7 -1.998 8.665 -2.229 1.00 40.22 C ATOM 103 CG TRP A 7 -3.146 7.859 -1.702 1.00 13.22 C ATOM 104 CD1 TRP A 7 -3.074 6.680 -1.017 1.00 3.14 C ATOM 105 CD2 TRP A 7 -4.538 8.173 -1.819 1.00 34.35 C ATOM 106 NE1 TRP A 7 -4.337 6.242 -0.700 1.00 60.44 N ATOM 107 CE2 TRP A 7 -5.253 7.140 -1.180 1.00 61.13 C ATOM 108 CE3 TRP A 7 -5.251 9.226 -2.398 1.00 22.00 C ATOM 109 CZ2 TRP A 7 -6.643 7.132 -1.108 1.00 73.41 C ATOM 110 CZ3 TRP A 7 -6.631 9.216 -2.326 1.00 3.13 C ATOM 111 CH2 TRP A 7 -7.315 8.175 -1.684 1.00 53.31 C ATOM 0 H TRP A 7 -1.861 6.872 -3.913 1.00 52.34 H new ATOM 0 HA TRP A 7 -3.072 9.380 -3.948 1.00 64.41 H new ATOM 0 HB2 TRP A 7 -1.068 8.135 -2.026 1.00 40.22 H new ATOM 0 HB3 TRP A 7 -1.950 9.611 -1.690 1.00 40.22 H new ATOM 0 HD1 TRP A 7 -2.158 6.167 -0.762 1.00 3.14 H new ATOM 0 HE1 TRP A 7 -4.557 5.387 -0.190 1.00 60.44 H new ATOM 0 HE3 TRP A 7 -4.733 10.034 -2.893 1.00 22.00 H new ATOM 0 HZ2 TRP A 7 -7.172 6.330 -0.615 1.00 73.41 H new ATOM 0 HZ3 TRP A 7 -7.192 10.024 -2.772 1.00 3.13 H new ATOM 0 HH2 TRP A 7 -8.394 8.197 -1.643 1.00 53.31 H new ATOM 122 N SER A 8 0.190 9.457 -4.365 1.00 40.42 N ATOM 123 CA SER A 8 1.303 10.313 -4.760 1.00 62.53 C ATOM 124 C SER A 8 0.996 11.035 -6.069 1.00 32.44 C ATOM 125 O SER A 8 1.367 12.194 -6.253 1.00 21.31 O ATOM 126 CB SER A 8 2.582 9.485 -4.909 1.00 55.32 C ATOM 127 OG SER A 8 3.693 10.157 -4.342 1.00 13.22 O ATOM 0 H SER A 8 0.427 8.469 -4.281 1.00 40.42 H new ATOM 0 HA SER A 8 1.450 11.060 -3.980 1.00 62.53 H new ATOM 0 HB2 SER A 8 2.451 8.518 -4.424 1.00 55.32 H new ATOM 0 HB3 SER A 8 2.771 9.289 -5.964 1.00 55.32 H new ATOM 0 HG SER A 8 4.497 9.607 -4.448 1.00 13.22 H new ATOM 133 N SER A 9 0.315 10.340 -6.975 1.00 11.14 N ATOM 134 CA SER A 9 -0.040 10.912 -8.268 1.00 41.41 C ATOM 135 C SER A 9 -1.014 12.074 -8.099 1.00 41.52 C ATOM 136 O SER A 9 -0.826 13.147 -8.676 1.00 25.43 O ATOM 137 CB SER A 9 -0.657 9.842 -9.171 1.00 44.30 C ATOM 138 OG SER A 9 -0.175 8.552 -8.835 1.00 51.54 O ATOM 0 H SER A 9 -0.002 9.380 -6.837 1.00 11.14 H new ATOM 0 HA SER A 9 0.871 11.289 -8.733 1.00 41.41 H new ATOM 0 HB2 SER A 9 -1.743 9.864 -9.077 1.00 44.30 H new ATOM 0 HB3 SER A 9 -0.423 10.061 -10.213 1.00 44.30 H new ATOM 0 HG SER A 9 -0.585 7.886 -9.425 1.00 51.54 H new ATOM 144 N LEU A 10 -2.056 11.854 -7.305 1.00 43.11 N ATOM 145 CA LEU A 10 -3.061 12.882 -7.059 1.00 10.21 C ATOM 146 C LEU A 10 -2.432 14.118 -6.424 1.00 43.22 C ATOM 147 O LEU A 10 -2.659 15.242 -6.873 1.00 3.14 O ATOM 148 CB LEU A 10 -4.166 12.336 -6.153 1.00 10.21 C ATOM 149 CG LEU A 10 -4.808 11.021 -6.596 1.00 12.05 C ATOM 150 CD1 LEU A 10 -5.734 10.488 -5.513 1.00 2.01 C ATOM 151 CD2 LEU A 10 -5.566 11.210 -7.902 1.00 3.43 C ATOM 0 H LEU A 10 -2.227 10.973 -6.821 1.00 43.11 H new ATOM 0 HA LEU A 10 -3.494 13.169 -8.017 1.00 10.21 H new ATOM 0 HB2 LEU A 10 -3.754 12.197 -5.154 1.00 10.21 H new ATOM 0 HB3 LEU A 10 -4.949 13.090 -6.073 1.00 10.21 H new ATOM 0 HG LEU A 10 -4.016 10.290 -6.761 1.00 12.05 H new ATOM 0 HD11 LEU A 10 -6.182 9.552 -5.846 1.00 2.01 H new ATOM 0 HD12 LEU A 10 -5.164 10.313 -4.600 1.00 2.01 H new ATOM 0 HD13 LEU A 10 -6.520 11.217 -5.316 1.00 2.01 H new ATOM 0 HD21 LEU A 10 -6.016 10.264 -8.202 1.00 3.43 H new ATOM 0 HD22 LEU A 10 -6.348 11.956 -7.764 1.00 3.43 H new ATOM 0 HD23 LEU A 10 -4.877 11.546 -8.677 1.00 3.43 H new ATOM 163 N ARG A 11 -1.639 13.902 -5.380 1.00 3.11 N ATOM 164 CA ARG A 11 -0.976 14.998 -4.684 1.00 44.53 C ATOM 165 C ARG A 11 -0.209 15.881 -5.666 1.00 34.43 C ATOM 166 O ARG A 11 -0.392 17.098 -5.697 1.00 75.21 O ATOM 167 CB ARG A 11 -0.021 14.453 -3.620 1.00 73.34 C ATOM 168 CG ARG A 11 -0.715 14.048 -2.330 1.00 71.11 C ATOM 169 CD ARG A 11 -0.025 12.862 -1.675 1.00 21.21 C ATOM 170 NE ARG A 11 0.838 13.272 -0.570 1.00 50.44 N ATOM 171 CZ ARG A 11 0.380 13.677 0.609 1.00 73.11 C ATOM 172 NH1 ARG A 11 -0.926 13.724 0.836 1.00 43.52 N ATOM 173 NH2 ARG A 11 1.228 14.035 1.565 1.00 60.55 N ATOM 0 H ARG A 11 -1.440 12.978 -4.997 1.00 3.11 H new ATOM 0 HA ARG A 11 -1.742 15.603 -4.199 1.00 44.53 H new ATOM 0 HB2 ARG A 11 0.507 13.590 -4.025 1.00 73.34 H new ATOM 0 HB3 ARG A 11 0.731 15.210 -3.396 1.00 73.34 H new ATOM 0 HG2 ARG A 11 -0.724 14.892 -1.640 1.00 71.11 H new ATOM 0 HG3 ARG A 11 -1.755 13.796 -2.539 1.00 71.11 H new ATOM 0 HD2 ARG A 11 -0.776 12.163 -1.308 1.00 21.21 H new ATOM 0 HD3 ARG A 11 0.568 12.331 -2.420 1.00 21.21 H new ATOM 0 HE ARG A 11 1.848 13.246 -0.712 1.00 50.44 H new ATOM 0 HH11 ARG A 11 -1.581 13.449 0.104 1.00 43.52 H new ATOM 0 HH12 ARG A 11 -1.275 14.035 1.742 1.00 43.52 H new ATOM 0 HH21 ARG A 11 2.233 13.999 1.395 1.00 60.55 H new ATOM 0 HH22 ARG A 11 0.875 14.346 2.470 1.00 60.55 H new ATOM 187 N LYS A 12 0.650 15.259 -6.466 1.00 20.43 N ATOM 188 CA LYS A 12 1.444 15.985 -7.449 1.00 42.41 C ATOM 189 C LYS A 12 0.546 16.732 -8.430 1.00 13.24 C ATOM 190 O LYS A 12 0.886 17.819 -8.894 1.00 41.33 O ATOM 191 CB LYS A 12 2.358 15.022 -8.210 1.00 75.32 C ATOM 192 CG LYS A 12 3.793 15.023 -7.713 1.00 13.11 C ATOM 193 CD LYS A 12 3.877 14.612 -6.253 1.00 22.54 C ATOM 194 CE LYS A 12 4.010 15.821 -5.340 1.00 24.34 C ATOM 195 NZ LYS A 12 4.875 15.533 -4.161 1.00 52.54 N ATOM 0 H LYS A 12 0.814 14.252 -6.453 1.00 20.43 H new ATOM 0 HA LYS A 12 2.056 16.713 -6.917 1.00 42.41 H new ATOM 0 HB2 LYS A 12 1.955 14.012 -8.129 1.00 75.32 H new ATOM 0 HB3 LYS A 12 2.349 15.285 -9.268 1.00 75.32 H new ATOM 0 HG2 LYS A 12 4.389 14.341 -8.319 1.00 13.11 H new ATOM 0 HG3 LYS A 12 4.221 16.018 -7.837 1.00 13.11 H new ATOM 0 HD2 LYS A 12 2.986 14.046 -5.981 1.00 22.54 H new ATOM 0 HD3 LYS A 12 4.731 13.950 -6.109 1.00 22.54 H new ATOM 0 HE2 LYS A 12 4.428 16.656 -5.902 1.00 24.34 H new ATOM 0 HE3 LYS A 12 3.022 16.129 -4.999 1.00 24.34 H new ATOM 0 HZ1 LYS A 12 4.941 16.381 -3.563 1.00 52.54 H new ATOM 0 HZ2 LYS A 12 4.463 14.753 -3.611 1.00 52.54 H new ATOM 0 HZ3 LYS A 12 5.826 15.264 -4.485 1.00 52.54 H new ATOM 209 N GLY A 13 -0.605 16.142 -8.739 1.00 62.42 N ATOM 210 CA GLY A 13 -1.535 16.766 -9.662 1.00 3.44 C ATOM 211 C GLY A 13 -2.091 18.072 -9.129 1.00 21.13 C ATOM 212 O GLY A 13 -2.041 19.099 -9.806 1.00 75.21 O ATOM 0 H GLY A 13 -0.910 15.243 -8.366 1.00 62.42 H new ATOM 0 HA2 GLY A 13 -1.032 16.949 -10.612 1.00 3.44 H new ATOM 0 HA3 GLY A 13 -2.357 16.080 -9.864 1.00 3.44 H new ATOM 216 N PHE A 14 -2.624 18.033 -7.912 1.00 3.42 N ATOM 217 CA PHE A 14 -3.194 19.222 -7.289 1.00 54.22 C ATOM 218 C PHE A 14 -2.108 20.247 -6.976 1.00 71.01 C ATOM 219 O PHE A 14 -2.368 21.450 -6.934 1.00 64.20 O ATOM 220 CB PHE A 14 -3.940 18.845 -6.007 1.00 63.54 C ATOM 221 CG PHE A 14 -4.869 19.917 -5.516 1.00 54.24 C ATOM 222 CD1 PHE A 14 -4.385 20.994 -4.792 1.00 2.20 C ATOM 223 CD2 PHE A 14 -6.228 19.848 -5.779 1.00 12.11 C ATOM 224 CE1 PHE A 14 -5.238 21.983 -4.339 1.00 4.21 C ATOM 225 CE2 PHE A 14 -7.086 20.834 -5.329 1.00 4.21 C ATOM 226 CZ PHE A 14 -6.590 21.902 -4.607 1.00 0.40 C ATOM 0 H PHE A 14 -2.673 17.191 -7.338 1.00 3.42 H new ATOM 0 HA PHE A 14 -3.897 19.668 -7.993 1.00 54.22 H new ATOM 0 HB2 PHE A 14 -4.511 17.934 -6.183 1.00 63.54 H new ATOM 0 HB3 PHE A 14 -3.213 18.620 -5.226 1.00 63.54 H new ATOM 0 HD1 PHE A 14 -3.328 21.062 -4.579 1.00 2.20 H new ATOM 0 HD2 PHE A 14 -6.621 19.014 -6.342 1.00 12.11 H new ATOM 0 HE1 PHE A 14 -4.847 22.818 -3.776 1.00 4.21 H new ATOM 0 HE2 PHE A 14 -8.143 20.769 -5.542 1.00 4.21 H new ATOM 0 HZ PHE A 14 -7.259 22.673 -4.253 1.00 0.40 H new ATOM 236 N TYR A 15 -0.891 19.762 -6.757 1.00 32.43 N ATOM 237 CA TYR A 15 0.235 20.634 -6.444 1.00 74.14 C ATOM 238 C TYR A 15 0.444 21.669 -7.546 1.00 22.52 C ATOM 239 O TYR A 15 0.969 22.755 -7.301 1.00 21.12 O ATOM 240 CB TYR A 15 1.509 19.809 -6.255 1.00 73.00 C ATOM 241 CG TYR A 15 2.418 20.339 -5.169 1.00 54.11 C ATOM 242 CD1 TYR A 15 3.074 21.555 -5.318 1.00 31.23 C ATOM 243 CD2 TYR A 15 2.621 19.624 -3.995 1.00 52.33 C ATOM 244 CE1 TYR A 15 3.906 22.043 -4.329 1.00 11.03 C ATOM 245 CE2 TYR A 15 3.450 20.105 -3.000 1.00 54.44 C ATOM 246 CZ TYR A 15 4.090 21.315 -3.172 1.00 20.02 C ATOM 247 OH TYR A 15 4.918 21.797 -2.184 1.00 34.13 O ATOM 0 H TYR A 15 -0.659 18.769 -6.790 1.00 32.43 H new ATOM 0 HA TYR A 15 0.009 21.158 -5.515 1.00 74.14 H new ATOM 0 HB2 TYR A 15 1.234 18.781 -6.018 1.00 73.00 H new ATOM 0 HB3 TYR A 15 2.058 19.783 -7.196 1.00 73.00 H new ATOM 0 HD1 TYR A 15 2.931 22.128 -6.222 1.00 31.23 H new ATOM 0 HD2 TYR A 15 2.122 18.676 -3.858 1.00 52.33 H new ATOM 0 HE1 TYR A 15 4.410 22.989 -4.461 1.00 11.03 H new ATOM 0 HE2 TYR A 15 3.596 19.537 -2.093 1.00 54.44 H new ATOM 0 HH TYR A 15 4.937 21.164 -1.436 1.00 34.13 H new ATOM 257 N ASP A 16 0.030 21.323 -8.760 1.00 35.25 N ATOM 258 CA ASP A 16 0.169 22.221 -9.900 1.00 23.11 C ATOM 259 C ASP A 16 -1.169 22.860 -10.255 1.00 54.24 C ATOM 260 O ASP A 16 -1.449 23.132 -11.422 1.00 62.34 O ATOM 261 CB ASP A 16 0.724 21.464 -11.108 1.00 33.33 C ATOM 262 CG ASP A 16 2.231 21.309 -11.052 1.00 32.31 C ATOM 263 OD1 ASP A 16 2.795 21.393 -9.941 1.00 53.21 O ATOM 264 OD2 ASP A 16 2.846 21.104 -12.119 1.00 64.12 O ATOM 0 H ASP A 16 -0.405 20.427 -8.980 1.00 35.25 H new ATOM 0 HA ASP A 16 0.867 23.012 -9.625 1.00 23.11 H new ATOM 0 HB2 ASP A 16 0.262 20.478 -11.159 1.00 33.33 H new ATOM 0 HB3 ASP A 16 0.450 21.992 -12.021 1.00 33.33 H new ATOM 269 N GLY A 17 -1.995 23.097 -9.240 1.00 43.31 N ATOM 270 CA GLY A 17 -3.295 23.701 -9.466 1.00 44.53 C ATOM 271 C GLY A 17 -3.545 24.893 -8.564 1.00 10.14 C ATOM 272 O GLY A 17 -3.846 25.987 -9.039 1.00 42.34 O ATOM 0 H GLY A 17 -1.787 22.881 -8.265 1.00 43.31 H new ATOM 0 HA2 GLY A 17 -3.370 24.015 -10.507 1.00 44.53 H new ATOM 0 HA3 GLY A 17 -4.072 22.955 -9.301 1.00 44.53 H new ATOM 276 N GLU A 18 -3.422 24.680 -7.257 1.00 52.21 N ATOM 277 CA GLU A 18 -3.640 25.746 -6.286 1.00 53.13 C ATOM 278 C GLU A 18 -2.341 26.493 -5.997 1.00 73.13 C ATOM 279 O GLU A 18 -2.334 27.715 -5.853 1.00 74.01 O ATOM 280 CB GLU A 18 -4.212 25.174 -4.987 1.00 53.15 C ATOM 281 CG GLU A 18 -4.892 26.213 -4.112 1.00 52.41 C ATOM 282 CD GLU A 18 -5.642 25.595 -2.948 1.00 2.41 C ATOM 283 OE1 GLU A 18 -5.019 24.838 -2.175 1.00 63.23 O ATOM 284 OE2 GLU A 18 -6.852 25.870 -2.810 1.00 13.24 O ATOM 0 H GLU A 18 -3.173 23.780 -6.847 1.00 52.21 H new ATOM 0 HA GLU A 18 -4.356 26.449 -6.711 1.00 53.13 H new ATOM 0 HB2 GLU A 18 -4.929 24.390 -5.230 1.00 53.15 H new ATOM 0 HB3 GLU A 18 -3.407 24.705 -4.421 1.00 53.15 H new ATOM 0 HG2 GLU A 18 -4.143 26.907 -3.730 1.00 52.41 H new ATOM 0 HG3 GLU A 18 -5.586 26.795 -4.718 1.00 52.41 H new ATOM 291 N ALA A 19 -1.244 25.748 -5.914 1.00 4.24 N ATOM 292 CA ALA A 19 0.061 26.339 -5.643 1.00 63.24 C ATOM 293 C ALA A 19 0.683 26.904 -6.916 1.00 75.54 C ATOM 294 O ALA A 19 1.517 27.806 -6.864 1.00 54.31 O ATOM 295 CB ALA A 19 0.987 25.308 -5.014 1.00 40.13 C ATOM 0 H ALA A 19 -1.233 24.735 -6.030 1.00 4.24 H new ATOM 0 HA ALA A 19 -0.079 27.162 -4.942 1.00 63.24 H new ATOM 0 HB1 ALA A 19 1.958 25.763 -4.817 1.00 40.13 H new ATOM 0 HB2 ALA A 19 0.555 24.954 -4.078 1.00 40.13 H new ATOM 0 HB3 ALA A 19 1.112 24.467 -5.696 1.00 40.13 H new ATOM 301 N GLY A 20 0.271 26.365 -8.060 1.00 75.21 N ATOM 302 CA GLY A 20 0.798 26.827 -9.330 1.00 40.34 C ATOM 303 C GLY A 20 0.554 28.306 -9.555 1.00 44.43 C ATOM 304 O GLY A 20 1.440 29.025 -10.018 1.00 64.15 O ATOM 0 H GLY A 20 -0.418 25.617 -8.129 1.00 75.21 H new ATOM 0 HA2 GLY A 20 1.869 26.628 -9.369 1.00 40.34 H new ATOM 0 HA3 GLY A 20 0.339 26.259 -10.139 1.00 40.34 H new ATOM 308 N ARG A 21 -0.650 28.763 -9.228 1.00 73.54 N ATOM 309 CA ARG A 21 -1.009 30.165 -9.400 1.00 43.23 C ATOM 310 C ARG A 21 -0.115 31.063 -8.550 1.00 20.15 C ATOM 311 O ARG A 21 0.100 32.230 -8.876 1.00 21.32 O ATOM 312 CB ARG A 21 -2.476 30.388 -9.028 1.00 43.11 C ATOM 313 CG ARG A 21 -2.795 30.050 -7.581 1.00 51.01 C ATOM 314 CD ARG A 21 -3.188 31.290 -6.793 1.00 74.21 C ATOM 315 NE ARG A 21 -4.616 31.578 -6.903 1.00 20.24 N ATOM 316 CZ ARG A 21 -5.184 32.675 -6.415 1.00 3.30 C ATOM 317 NH1 ARG A 21 -4.449 33.584 -5.788 1.00 63.53 N ATOM 318 NH2 ARG A 21 -6.489 32.866 -6.554 1.00 54.23 N ATOM 0 H ARG A 21 -1.394 28.182 -8.842 1.00 73.54 H new ATOM 0 HA ARG A 21 -0.864 30.425 -10.449 1.00 43.23 H new ATOM 0 HB2 ARG A 21 -2.735 31.430 -9.214 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -3.104 29.782 -9.681 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -3.607 29.323 -7.546 1.00 51.01 H new ATOM 0 HG3 ARG A 21 -1.928 29.582 -7.116 1.00 51.01 H new ATOM 0 HD2 ARG A 21 -2.926 31.151 -5.744 1.00 74.21 H new ATOM 0 HD3 ARG A 21 -2.617 32.145 -7.154 1.00 74.21 H new ATOM 0 HE ARG A 21 -5.209 30.900 -7.381 1.00 20.24 H new ATOM 0 HH11 ARG A 21 -3.445 33.442 -5.680 1.00 63.53 H new ATOM 0 HH12 ARG A 21 -4.888 34.425 -5.414 1.00 63.53 H new ATOM 0 HH21 ARG A 21 -7.058 32.170 -7.036 1.00 54.23 H new ATOM 0 HH22 ARG A 21 -6.924 33.709 -6.179 1.00 54.23 H new ATOM 332 N ALA A 22 0.402 30.510 -7.457 1.00 62.13 N ATOM 333 CA ALA A 22 1.273 31.260 -6.561 1.00 23.53 C ATOM 334 C ALA A 22 1.876 30.351 -5.494 1.00 53.31 C ATOM 335 O ALA A 22 1.188 29.932 -4.562 1.00 44.51 O ATOM 336 CB ALA A 22 0.506 32.402 -5.912 1.00 33.21 C ATOM 0 H ALA A 22 0.232 29.546 -7.171 1.00 62.13 H new ATOM 0 HA ALA A 22 2.090 31.675 -7.152 1.00 23.53 H new ATOM 0 HB1 ALA A 22 1.169 32.953 -5.245 1.00 33.21 H new ATOM 0 HB2 ALA A 22 0.129 33.072 -6.684 1.00 33.21 H new ATOM 0 HB3 ALA A 22 -0.330 32.000 -5.340 1.00 33.21 H new ATOM 342 N ILE A 23 3.162 30.050 -5.638 1.00 11.45 N ATOM 343 CA ILE A 23 3.856 29.192 -4.686 1.00 32.14 C ATOM 344 C ILE A 23 4.461 30.008 -3.549 1.00 2.41 C ATOM 345 O ILE A 23 4.166 29.774 -2.377 1.00 22.31 O ATOM 346 CB ILE A 23 4.971 28.379 -5.369 1.00 41.25 C ATOM 347 CG1 ILE A 23 4.420 27.646 -6.594 1.00 31.52 C ATOM 348 CG2 ILE A 23 5.587 27.394 -4.387 1.00 74.23 C ATOM 349 CD1 ILE A 23 5.480 26.918 -7.390 1.00 62.40 C ATOM 0 H ILE A 23 3.744 30.387 -6.405 1.00 11.45 H new ATOM 0 HA ILE A 23 3.113 28.505 -4.281 1.00 32.14 H new ATOM 0 HB ILE A 23 5.750 29.066 -5.700 1.00 41.25 H new ATOM 0 HG12 ILE A 23 3.665 26.930 -6.270 1.00 31.52 H new ATOM 0 HG13 ILE A 23 3.920 28.365 -7.243 1.00 31.52 H new ATOM 0 HG21 ILE A 23 6.373 26.827 -4.885 1.00 74.23 H new ATOM 0 HG22 ILE A 23 6.011 27.938 -3.543 1.00 74.23 H new ATOM 0 HG23 ILE A 23 4.818 26.710 -4.028 1.00 74.23 H new ATOM 0 HD11 ILE A 23 5.018 26.422 -8.243 1.00 62.40 H new ATOM 0 HD12 ILE A 23 6.223 27.632 -7.745 1.00 62.40 H new ATOM 0 HD13 ILE A 23 5.964 26.175 -6.757 1.00 62.40 H new ATOM 361 N ARG A 24 5.308 30.969 -3.904 1.00 0.33 N ATOM 362 CA ARG A 24 5.955 31.822 -2.913 1.00 73.33 C ATOM 363 C ARG A 24 5.745 33.296 -3.245 1.00 13.30 C ATOM 364 O ARG A 24 5.229 34.059 -2.428 1.00 12.11 O ATOM 365 CB ARG A 24 7.451 31.512 -2.842 1.00 42.11 C ATOM 366 CG ARG A 24 7.856 30.745 -1.594 1.00 34.21 C ATOM 367 CD ARG A 24 7.830 29.243 -1.831 1.00 31.15 C ATOM 368 NE ARG A 24 8.845 28.547 -1.044 1.00 10.42 N ATOM 369 CZ ARG A 24 9.211 27.289 -1.263 1.00 55.44 C ATOM 370 NH1 ARG A 24 8.647 26.593 -2.241 1.00 23.22 N ATOM 371 NH2 ARG A 24 10.142 26.726 -0.505 1.00 32.34 N ATOM 0 H ARG A 24 5.562 31.177 -4.870 1.00 0.33 H new ATOM 0 HA ARG A 24 5.502 31.618 -1.943 1.00 73.33 H new ATOM 0 HB2 ARG A 24 7.736 30.934 -3.721 1.00 42.11 H new ATOM 0 HB3 ARG A 24 8.009 32.447 -2.880 1.00 42.11 H new ATOM 0 HG2 ARG A 24 8.857 31.049 -1.287 1.00 34.21 H new ATOM 0 HG3 ARG A 24 7.182 30.997 -0.776 1.00 34.21 H new ATOM 0 HD2 ARG A 24 6.844 28.853 -1.577 1.00 31.15 H new ATOM 0 HD3 ARG A 24 7.990 29.040 -2.890 1.00 31.15 H new ATOM 0 HE ARG A 24 9.298 29.055 -0.284 1.00 10.42 H new ATOM 0 HH11 ARG A 24 7.931 27.024 -2.826 1.00 23.22 H new ATOM 0 HH12 ARG A 24 8.929 25.627 -2.408 1.00 23.22 H new ATOM 0 HH21 ARG A 24 10.578 27.259 0.247 1.00 32.34 H new ATOM 0 HH22 ARG A 24 10.422 25.760 -0.674 1.00 32.34 H new ATOM 385 N ARG A 25 6.148 33.690 -4.448 1.00 44.13 N ATOM 386 CA ARG A 25 6.006 35.073 -4.887 1.00 42.12 C ATOM 387 C ARG A 25 5.247 35.149 -6.208 1.00 73.15 C ATOM 388 O ARG A 25 5.360 34.260 -7.052 1.00 72.34 O ATOM 389 CB ARG A 25 7.381 35.726 -5.039 1.00 1.53 C ATOM 390 CG ARG A 25 7.753 36.638 -3.881 1.00 10.40 C ATOM 391 CD ARG A 25 9.176 36.386 -3.408 1.00 41.21 C ATOM 392 NE ARG A 25 9.474 37.096 -2.167 1.00 45.23 N ATOM 393 CZ ARG A 25 10.693 37.182 -1.644 1.00 75.32 C ATOM 394 NH1 ARG A 25 11.720 36.605 -2.251 1.00 44.14 N ATOM 395 NH2 ARG A 25 10.884 37.846 -0.511 1.00 63.34 N ATOM 0 H ARG A 25 6.576 33.071 -5.137 1.00 44.13 H new ATOM 0 HA ARG A 25 5.437 35.611 -4.129 1.00 42.12 H new ATOM 0 HB2 ARG A 25 8.136 34.946 -5.133 1.00 1.53 H new ATOM 0 HB3 ARG A 25 7.400 36.301 -5.965 1.00 1.53 H new ATOM 0 HG2 ARG A 25 7.650 37.679 -4.188 1.00 10.40 H new ATOM 0 HG3 ARG A 25 7.060 36.479 -3.055 1.00 10.40 H new ATOM 0 HD2 ARG A 25 9.324 35.317 -3.258 1.00 41.21 H new ATOM 0 HD3 ARG A 25 9.876 36.700 -4.182 1.00 41.21 H new ATOM 0 HE ARG A 25 8.705 37.551 -1.675 1.00 45.23 H new ATOM 0 HH11 ARG A 25 11.576 36.093 -3.122 1.00 44.14 H new ATOM 0 HH12 ARG A 25 12.654 36.672 -1.848 1.00 44.14 H new ATOM 0 HH21 ARG A 25 10.095 38.291 -0.041 1.00 63.34 H new ATOM 0 HH22 ARG A 25 11.820 37.912 -0.110 1.00 63.34 H new TER 409 ARG A 25