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 Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 SER OG : rot 69:sc= 0.263 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.557 K(o=-0.56,f=-2.3) USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 1.555 -2.911 -1.659 1.00 74.20 N ATOM 2 CA GLY A 1 2.178 -1.931 -2.529 1.00 10.23 C ATOM 3 C GLY A 1 1.373 -1.678 -3.788 1.00 65.44 C ATOM 4 O GLY A 1 1.606 -2.311 -4.818 1.00 53.33 O ATOM 0 H1 GLY A 1 2.144 -3.048 -0.813 1.00 74.20 H new ATOM 0 H2 GLY A 1 0.613 -2.574 -1.374 1.00 74.20 H new ATOM 0 H3 GLY A 1 1.461 -3.814 -2.165 1.00 74.20 H new ATOM 0 HA2 GLY A 1 2.301 -0.994 -1.986 1.00 10.23 H new ATOM 0 HA3 GLY A 1 3.176 -2.275 -2.802 1.00 10.23 H new ATOM 8 N ALA A 2 0.423 -0.753 -3.706 1.00 44.23 N ATOM 9 CA ALA A 2 -0.418 -0.418 -4.849 1.00 20.33 C ATOM 10 C ALA A 2 -1.395 0.700 -4.502 1.00 33.30 C ATOM 11 O ALA A 2 -1.713 1.541 -5.342 1.00 51.51 O ATOM 12 CB ALA A 2 -1.171 -1.650 -5.328 1.00 60.41 C ATOM 0 H ALA A 2 0.216 -0.222 -2.860 1.00 44.23 H new ATOM 0 HA ALA A 2 0.227 -0.064 -5.653 1.00 20.33 H new ATOM 0 HB1 ALA A 2 -1.795 -1.386 -6.182 1.00 60.41 H new ATOM 0 HB2 ALA A 2 -0.458 -2.420 -5.624 1.00 60.41 H new ATOM 0 HB3 ALA A 2 -1.800 -2.028 -4.522 1.00 60.41 H new ATOM 18 N TRP A 3 -1.869 0.701 -3.261 1.00 43.32 N ATOM 19 CA TRP A 3 -2.811 1.716 -2.804 1.00 51.43 C ATOM 20 C TRP A 3 -2.119 3.064 -2.634 1.00 53.44 C ATOM 21 O TRP A 3 -2.730 4.116 -2.828 1.00 20.13 O ATOM 22 CB TRP A 3 -3.453 1.288 -1.483 1.00 43.44 C ATOM 23 CG TRP A 3 -2.467 1.144 -0.364 1.00 20.14 C ATOM 24 CD1 TRP A 3 -1.884 -0.012 0.071 1.00 63.02 C ATOM 25 CD2 TRP A 3 -1.951 2.192 0.465 1.00 73.24 C ATOM 26 NE1 TRP A 3 -1.037 0.254 1.119 1.00 5.14 N ATOM 27 CE2 TRP A 3 -1.059 1.599 1.380 1.00 75.23 C ATOM 28 CE3 TRP A 3 -2.154 3.573 0.521 1.00 14.21 C ATOM 29 CZ2 TRP A 3 -0.375 2.341 2.339 1.00 62.45 C ATOM 30 CZ3 TRP A 3 -1.474 4.308 1.474 1.00 74.04 C ATOM 31 CH2 TRP A 3 -0.593 3.691 2.371 1.00 2.23 C ATOM 0 H TRP A 3 -1.617 0.011 -2.554 1.00 43.32 H new ATOM 0 HA TRP A 3 -3.589 1.821 -3.560 1.00 51.43 H new ATOM 0 HB2 TRP A 3 -4.209 2.021 -1.200 1.00 43.44 H new ATOM 0 HB3 TRP A 3 -3.968 0.339 -1.628 1.00 43.44 H new ATOM 0 HD1 TRP A 3 -2.063 -0.991 -0.348 1.00 63.02 H new ATOM 0 HE1 TRP A 3 -0.481 -0.438 1.622 1.00 5.14 H new ATOM 0 HE3 TRP A 3 -2.830 4.058 -0.168 1.00 14.21 H new ATOM 0 HZ2 TRP A 3 0.304 1.868 3.033 1.00 62.45 H new ATOM 0 HZ3 TRP A 3 -1.625 5.376 1.528 1.00 74.04 H new ATOM 0 HH2 TRP A 3 -0.075 4.293 3.103 1.00 2.23 H new ATOM 42 N LYS A 4 -0.842 3.027 -2.272 1.00 4.30 N ATOM 43 CA LYS A 4 -0.065 4.246 -2.077 1.00 53.24 C ATOM 44 C LYS A 4 0.205 4.938 -3.410 1.00 35.03 C ATOM 45 O LYS A 4 0.390 6.153 -3.462 1.00 61.13 O ATOM 46 CB LYS A 4 1.259 3.926 -1.379 1.00 54.25 C ATOM 47 CG LYS A 4 2.068 5.159 -1.016 1.00 31.12 C ATOM 48 CD LYS A 4 3.184 5.408 -2.016 1.00 50.42 C ATOM 49 CE LYS A 4 4.238 6.350 -1.453 1.00 34.43 C ATOM 50 NZ LYS A 4 5.128 6.887 -2.518 1.00 63.13 N ATOM 0 H LYS A 4 -0.322 2.165 -2.107 1.00 4.30 H new ATOM 0 HA LYS A 4 -0.646 4.921 -1.448 1.00 53.24 H new ATOM 0 HB2 LYS A 4 1.054 3.356 -0.473 1.00 54.25 H new ATOM 0 HB3 LYS A 4 1.857 3.287 -2.028 1.00 54.25 H new ATOM 0 HG2 LYS A 4 1.411 6.028 -0.979 1.00 31.12 H new ATOM 0 HG3 LYS A 4 2.492 5.037 -0.019 1.00 31.12 H new ATOM 0 HD2 LYS A 4 3.649 4.460 -2.287 1.00 50.42 H new ATOM 0 HD3 LYS A 4 2.767 5.831 -2.930 1.00 50.42 H new ATOM 0 HE2 LYS A 4 3.748 7.177 -0.938 1.00 34.43 H new ATOM 0 HE3 LYS A 4 4.837 5.822 -0.711 1.00 34.43 H new ATOM 0 HZ1 LYS A 4 5.832 7.524 -2.094 1.00 63.13 H new ATOM 0 HZ2 LYS A 4 5.615 6.100 -2.993 1.00 63.13 H new ATOM 0 HZ3 LYS A 4 4.560 7.412 -3.213 1.00 63.13 H new ATOM 64 N ASN A 5 0.223 4.156 -4.484 1.00 43.03 N ATOM 65 CA ASN A 5 0.469 4.694 -5.817 1.00 44.42 C ATOM 66 C ASN A 5 -0.559 5.764 -6.170 1.00 53.41 C ATOM 67 O ASN A 5 -0.213 6.827 -6.688 1.00 34.33 O ATOM 68 CB ASN A 5 0.433 3.573 -6.858 1.00 10.15 C ATOM 69 CG ASN A 5 1.606 2.622 -6.724 1.00 24.13 C ATOM 70 OD1 ASN A 5 1.631 1.771 -5.835 1.00 24.44 O ATOM 71 ND2 ASN A 5 2.586 2.763 -7.609 1.00 21.11 N ATOM 0 H ASN A 5 0.070 3.148 -4.458 1.00 43.03 H new ATOM 0 HA ASN A 5 1.459 5.151 -5.820 1.00 44.42 H new ATOM 0 HB2 ASN A 5 -0.497 3.015 -6.755 1.00 10.15 H new ATOM 0 HB3 ASN A 5 0.434 4.009 -7.857 1.00 10.15 H new ATOM 0 HD21 ASN A 5 3.402 2.152 -7.568 1.00 21.11 H new ATOM 0 HD22 ASN A 5 2.523 3.482 -8.329 1.00 21.11 H new ATOM 78 N PHE A 6 -1.825 5.477 -5.886 1.00 32.01 N ATOM 79 CA PHE A 6 -2.905 6.414 -6.173 1.00 60.04 C ATOM 80 C PHE A 6 -2.678 7.742 -5.457 1.00 31.24 C ATOM 81 O PHE A 6 -2.832 8.811 -6.046 1.00 44.51 O ATOM 82 CB PHE A 6 -4.251 5.818 -5.754 1.00 4.50 C ATOM 83 CG PHE A 6 -5.431 6.513 -6.370 1.00 75.42 C ATOM 84 CD1 PHE A 6 -5.731 7.824 -6.039 1.00 41.45 C ATOM 85 CD2 PHE A 6 -6.242 5.854 -7.281 1.00 23.43 C ATOM 86 CE1 PHE A 6 -6.817 8.465 -6.605 1.00 14.05 C ATOM 87 CE2 PHE A 6 -7.329 6.489 -7.849 1.00 54.34 C ATOM 88 CZ PHE A 6 -7.617 7.797 -7.512 1.00 2.15 C ATOM 0 H PHE A 6 -2.128 4.603 -5.457 1.00 32.01 H new ATOM 0 HA PHE A 6 -2.916 6.599 -7.247 1.00 60.04 H new ATOM 0 HB2 PHE A 6 -4.275 4.764 -6.031 1.00 4.50 H new ATOM 0 HB3 PHE A 6 -4.338 5.864 -4.668 1.00 4.50 H new ATOM 0 HD1 PHE A 6 -5.109 8.351 -5.331 1.00 41.45 H new ATOM 0 HD2 PHE A 6 -6.021 4.832 -7.550 1.00 23.43 H new ATOM 0 HE1 PHE A 6 -7.040 9.488 -6.338 1.00 14.05 H new ATOM 0 HE2 PHE A 6 -7.953 5.963 -8.556 1.00 54.34 H new ATOM 0 HZ PHE A 6 -8.465 8.296 -7.956 1.00 2.15 H new ATOM 98 N TRP A 7 -2.313 7.664 -4.182 1.00 63.02 N ATOM 99 CA TRP A 7 -2.065 8.859 -3.384 1.00 11.31 C ATOM 100 C TRP A 7 -0.958 9.706 -4.001 1.00 4.20 C ATOM 101 O TRP A 7 -1.019 10.935 -3.981 1.00 53.41 O ATOM 102 CB TRP A 7 -1.691 8.473 -1.952 1.00 70.11 C ATOM 103 CG TRP A 7 -2.833 7.889 -1.177 1.00 21.41 C ATOM 104 CD1 TRP A 7 -2.840 6.705 -0.495 1.00 12.41 C ATOM 105 CD2 TRP A 7 -4.134 8.460 -1.006 1.00 54.33 C ATOM 106 NE1 TRP A 7 -4.068 6.507 0.089 1.00 0.14 N ATOM 107 CE2 TRP A 7 -4.879 7.570 -0.209 1.00 33.25 C ATOM 108 CE3 TRP A 7 -4.742 9.639 -1.448 1.00 34.43 C ATOM 109 CZ2 TRP A 7 -6.200 7.822 0.154 1.00 43.01 C ATOM 110 CZ3 TRP A 7 -6.053 9.887 -1.087 1.00 50.34 C ATOM 111 CH2 TRP A 7 -6.770 8.983 -0.292 1.00 40.14 C ATOM 0 H TRP A 7 -2.182 6.786 -3.679 1.00 63.02 H new ATOM 0 HA TRP A 7 -2.981 9.450 -3.366 1.00 11.31 H new ATOM 0 HB2 TRP A 7 -0.874 7.752 -1.979 1.00 70.11 H new ATOM 0 HB3 TRP A 7 -1.321 9.356 -1.430 1.00 70.11 H new ATOM 0 HD1 TRP A 7 -2.004 6.025 -0.425 1.00 12.41 H new ATOM 0 HE1 TRP A 7 -4.333 5.699 0.653 1.00 0.14 H new ATOM 0 HE3 TRP A 7 -4.197 10.343 -2.060 1.00 34.43 H new ATOM 0 HZ2 TRP A 7 -6.754 7.126 0.766 1.00 43.01 H new ATOM 0 HZ3 TRP A 7 -6.533 10.794 -1.424 1.00 50.34 H new ATOM 0 HH2 TRP A 7 -7.792 9.207 -0.026 1.00 40.14 H new ATOM 122 N SER A 8 0.055 9.041 -4.549 1.00 14.23 N ATOM 123 CA SER A 8 1.178 9.734 -5.169 1.00 21.03 C ATOM 124 C SER A 8 0.702 10.632 -6.307 1.00 33.34 C ATOM 125 O SER A 8 1.159 11.765 -6.451 1.00 2.32 O ATOM 126 CB SER A 8 2.200 8.724 -5.694 1.00 41.12 C ATOM 127 OG SER A 8 2.659 7.876 -4.656 1.00 63.10 O ATOM 0 H SER A 8 0.121 8.023 -4.576 1.00 14.23 H new ATOM 0 HA SER A 8 1.651 10.359 -4.411 1.00 21.03 H new ATOM 0 HB2 SER A 8 1.750 8.124 -6.485 1.00 41.12 H new ATOM 0 HB3 SER A 8 3.044 9.253 -6.136 1.00 41.12 H new ATOM 0 HG SER A 8 1.932 7.284 -4.372 1.00 63.10 H new ATOM 133 N SER A 9 -0.221 10.116 -7.113 1.00 25.53 N ATOM 134 CA SER A 9 -0.757 10.868 -8.241 1.00 32.32 C ATOM 135 C SER A 9 -1.427 12.154 -7.767 1.00 21.03 C ATOM 136 O SER A 9 -1.113 13.244 -8.246 1.00 10.40 O ATOM 137 CB SER A 9 -1.760 10.014 -9.019 1.00 51.13 C ATOM 138 OG SER A 9 -1.282 9.727 -10.322 1.00 55.12 O ATOM 0 H SER A 9 -0.613 9.180 -7.005 1.00 25.53 H new ATOM 0 HA SER A 9 0.072 11.132 -8.898 1.00 32.32 H new ATOM 0 HB2 SER A 9 -1.943 9.083 -8.482 1.00 51.13 H new ATOM 0 HB3 SER A 9 -2.714 10.537 -9.085 1.00 51.13 H new ATOM 0 HG SER A 9 -1.940 9.179 -10.798 1.00 55.12 H new ATOM 144 N LEU A 10 -2.351 12.019 -6.822 1.00 73.44 N ATOM 145 CA LEU A 10 -3.067 13.169 -6.282 1.00 1.22 C ATOM 146 C LEU A 10 -2.092 14.230 -5.780 1.00 54.12 C ATOM 147 O LEU A 10 -2.263 15.420 -6.047 1.00 70.34 O ATOM 148 CB LEU A 10 -3.992 12.731 -5.145 1.00 4.34 C ATOM 149 CG LEU A 10 -4.894 11.532 -5.437 1.00 52.33 C ATOM 150 CD1 LEU A 10 -5.750 11.199 -4.225 1.00 5.42 C ATOM 151 CD2 LEU A 10 -5.770 11.808 -6.651 1.00 31.22 C ATOM 0 H LEU A 10 -2.622 11.124 -6.414 1.00 73.44 H new ATOM 0 HA LEU A 10 -3.666 13.602 -7.083 1.00 1.22 H new ATOM 0 HB2 LEU A 10 -3.379 12.495 -4.275 1.00 4.34 H new ATOM 0 HB3 LEU A 10 -4.623 13.576 -4.871 1.00 4.34 H new ATOM 0 HG LEU A 10 -4.262 10.671 -5.657 1.00 52.33 H new ATOM 0 HD11 LEU A 10 -6.385 10.343 -4.452 1.00 5.42 H new ATOM 0 HD12 LEU A 10 -5.106 10.958 -3.379 1.00 5.42 H new ATOM 0 HD13 LEU A 10 -6.374 12.057 -3.973 1.00 5.42 H new ATOM 0 HD21 LEU A 10 -6.406 10.944 -6.845 1.00 31.22 H new ATOM 0 HD22 LEU A 10 -6.393 12.681 -6.459 1.00 31.22 H new ATOM 0 HD23 LEU A 10 -5.139 11.996 -7.520 1.00 31.22 H new ATOM 163 N ARG A 11 -1.070 13.791 -5.054 1.00 22.20 N ATOM 164 CA ARG A 11 -0.067 14.702 -4.516 1.00 52.41 C ATOM 165 C ARG A 11 0.515 15.582 -5.619 1.00 21.03 C ATOM 166 O ARG A 11 0.439 16.809 -5.554 1.00 52.15 O ATOM 167 CB ARG A 11 1.052 13.917 -3.831 1.00 64.41 C ATOM 168 CG ARG A 11 0.785 13.630 -2.363 1.00 31.24 C ATOM 169 CD ARG A 11 1.725 12.563 -1.823 1.00 53.01 C ATOM 170 NE ARG A 11 1.099 11.761 -0.775 1.00 52.41 N ATOM 171 CZ ARG A 11 0.806 12.230 0.433 1.00 51.43 C ATOM 172 NH1 ARG A 11 1.080 13.490 0.743 1.00 24.20 N ATOM 173 NH2 ARG A 11 0.237 11.439 1.333 1.00 55.01 N ATOM 0 H ARG A 11 -0.914 12.809 -4.824 1.00 22.20 H new ATOM 0 HA ARG A 11 -0.553 15.344 -3.781 1.00 52.41 H new ATOM 0 HB2 ARG A 11 1.196 12.973 -4.357 1.00 64.41 H new ATOM 0 HB3 ARG A 11 1.983 14.476 -3.919 1.00 64.41 H new ATOM 0 HG2 ARG A 11 0.903 14.546 -1.785 1.00 31.24 H new ATOM 0 HG3 ARG A 11 -0.248 13.304 -2.237 1.00 31.24 H new ATOM 0 HD2 ARG A 11 2.040 11.912 -2.638 1.00 53.01 H new ATOM 0 HD3 ARG A 11 2.623 13.038 -1.428 1.00 53.01 H new ATOM 0 HE ARG A 11 0.875 10.788 -0.982 1.00 52.41 H new ATOM 0 HH11 ARG A 11 1.517 14.102 0.053 1.00 24.20 H new ATOM 0 HH12 ARG A 11 0.854 13.848 1.671 1.00 24.20 H new ATOM 0 HH21 ARG A 11 0.024 10.470 1.098 1.00 55.01 H new ATOM 0 HH22 ARG A 11 0.013 11.800 2.260 1.00 55.01 H new ATOM 187 N LYS A 12 1.098 14.946 -6.630 1.00 15.43 N ATOM 188 CA LYS A 12 1.693 15.669 -7.747 1.00 53.24 C ATOM 189 C LYS A 12 0.675 16.602 -8.396 1.00 10.45 C ATOM 190 O LYS A 12 1.030 17.659 -8.916 1.00 65.11 O ATOM 191 CB LYS A 12 2.233 14.686 -8.788 1.00 24.43 C ATOM 192 CG LYS A 12 3.727 14.436 -8.670 1.00 30.11 C ATOM 193 CD LYS A 12 4.096 13.900 -7.297 1.00 22.30 C ATOM 194 CE LYS A 12 4.615 15.004 -6.389 1.00 25.34 C ATOM 195 NZ LYS A 12 5.457 14.464 -5.285 1.00 44.02 N ATOM 0 H LYS A 12 1.171 13.931 -6.698 1.00 15.43 H new ATOM 0 HA LYS A 12 2.516 16.270 -7.360 1.00 53.24 H new ATOM 0 HB2 LYS A 12 1.705 13.738 -8.688 1.00 24.43 H new ATOM 0 HB3 LYS A 12 2.015 15.069 -9.785 1.00 24.43 H new ATOM 0 HG2 LYS A 12 4.039 13.725 -9.435 1.00 30.11 H new ATOM 0 HG3 LYS A 12 4.268 15.364 -8.857 1.00 30.11 H new ATOM 0 HD2 LYS A 12 3.223 13.433 -6.841 1.00 22.30 H new ATOM 0 HD3 LYS A 12 4.855 13.125 -7.400 1.00 22.30 H new ATOM 0 HE2 LYS A 12 5.198 15.714 -6.976 1.00 25.34 H new ATOM 0 HE3 LYS A 12 3.773 15.554 -5.968 1.00 25.34 H new ATOM 0 HZ1 LYS A 12 5.791 15.247 -4.688 1.00 44.02 H new ATOM 0 HZ2 LYS A 12 4.894 13.806 -4.709 1.00 44.02 H new ATOM 0 HZ3 LYS A 12 6.274 13.961 -5.686 1.00 44.02 H new ATOM 209 N GLY A 13 -0.593 16.205 -8.359 1.00 14.24 N ATOM 210 CA GLY A 13 -1.643 17.018 -8.945 1.00 2.44 C ATOM 211 C GLY A 13 -1.828 18.336 -8.219 1.00 52.54 C ATOM 212 O GLY A 13 -1.793 19.402 -8.835 1.00 13.33 O ATOM 0 H GLY A 13 -0.912 15.335 -7.934 1.00 14.24 H new ATOM 0 HA2 GLY A 13 -1.407 17.213 -9.991 1.00 2.44 H new ATOM 0 HA3 GLY A 13 -2.581 16.463 -8.928 1.00 2.44 H new ATOM 216 N PHE A 14 -2.028 18.265 -6.907 1.00 44.24 N ATOM 217 CA PHE A 14 -2.222 19.462 -6.098 1.00 11.24 C ATOM 218 C PHE A 14 -0.947 20.299 -6.049 1.00 11.01 C ATOM 219 O PHE A 14 -0.998 21.521 -5.903 1.00 34.52 O ATOM 220 CB PHE A 14 -2.649 19.080 -4.679 1.00 33.01 C ATOM 221 CG PHE A 14 -2.947 20.263 -3.803 1.00 55.44 C ATOM 222 CD1 PHE A 14 -1.925 20.935 -3.152 1.00 35.33 C ATOM 223 CD2 PHE A 14 -4.250 20.705 -3.632 1.00 64.14 C ATOM 224 CE1 PHE A 14 -2.197 22.023 -2.345 1.00 14.42 C ATOM 225 CE2 PHE A 14 -4.528 21.793 -2.827 1.00 44.31 C ATOM 226 CZ PHE A 14 -3.500 22.454 -2.183 1.00 42.03 C ATOM 0 H PHE A 14 -2.060 17.391 -6.382 1.00 44.24 H new ATOM 0 HA PHE A 14 -3.009 20.058 -6.560 1.00 11.24 H new ATOM 0 HB2 PHE A 14 -3.534 18.446 -4.733 1.00 33.01 H new ATOM 0 HB3 PHE A 14 -1.859 18.487 -4.218 1.00 33.01 H new ATOM 0 HD1 PHE A 14 -0.904 20.605 -3.277 1.00 35.33 H new ATOM 0 HD2 PHE A 14 -5.057 20.193 -4.134 1.00 64.14 H new ATOM 0 HE1 PHE A 14 -1.392 22.536 -1.841 1.00 14.42 H new ATOM 0 HE2 PHE A 14 -5.548 22.126 -2.701 1.00 44.31 H new ATOM 0 HZ PHE A 14 -3.714 23.306 -1.554 1.00 42.03 H new ATOM 236 N TYR A 15 0.195 19.633 -6.172 1.00 24.25 N ATOM 237 CA TYR A 15 1.484 20.313 -6.139 1.00 5.54 C ATOM 238 C TYR A 15 1.555 21.398 -7.209 1.00 65.14 C ATOM 239 O TYR A 15 2.288 22.377 -7.069 1.00 42.24 O ATOM 240 CB TYR A 15 2.621 19.309 -6.338 1.00 74.11 C ATOM 241 CG TYR A 15 3.855 19.620 -5.522 1.00 14.42 C ATOM 242 CD1 TYR A 15 4.620 20.749 -5.786 1.00 40.32 C ATOM 243 CD2 TYR A 15 4.254 18.786 -4.485 1.00 65.13 C ATOM 244 CE1 TYR A 15 5.749 21.037 -5.043 1.00 54.14 C ATOM 245 CE2 TYR A 15 5.381 19.067 -3.736 1.00 71.42 C ATOM 246 CZ TYR A 15 6.125 20.193 -4.019 1.00 52.15 C ATOM 247 OH TYR A 15 7.248 20.477 -3.276 1.00 55.13 O ATOM 0 H TYR A 15 0.255 18.622 -6.296 1.00 24.25 H new ATOM 0 HA TYR A 15 1.592 20.784 -5.162 1.00 5.54 H new ATOM 0 HB2 TYR A 15 2.264 18.313 -6.076 1.00 74.11 H new ATOM 0 HB3 TYR A 15 2.891 19.284 -7.394 1.00 74.11 H new ATOM 0 HD1 TYR A 15 4.327 21.413 -6.586 1.00 40.32 H new ATOM 0 HD2 TYR A 15 3.674 17.903 -4.260 1.00 65.13 H new ATOM 0 HE1 TYR A 15 6.334 21.918 -5.263 1.00 54.14 H new ATOM 0 HE2 TYR A 15 5.677 18.408 -2.933 1.00 71.42 H new ATOM 0 HH TYR A 15 7.373 19.784 -2.594 1.00 55.13 H new ATOM 257 N ASP A 16 0.788 21.215 -8.278 1.00 42.43 N ATOM 258 CA ASP A 16 0.761 22.178 -9.374 1.00 23.15 C ATOM 259 C ASP A 16 -0.598 22.866 -9.459 1.00 63.43 C ATOM 260 O ASP A 16 -1.147 23.045 -10.546 1.00 24.14 O ATOM 261 CB ASP A 16 1.080 21.484 -10.699 1.00 21.13 C ATOM 262 CG ASP A 16 2.452 20.839 -10.699 1.00 42.32 C ATOM 263 OD1 ASP A 16 3.450 21.569 -10.876 1.00 30.20 O ATOM 264 OD2 ASP A 16 2.528 19.605 -10.524 1.00 23.14 O ATOM 0 H ASP A 16 0.177 20.409 -8.409 1.00 42.43 H new ATOM 0 HA ASP A 16 1.520 22.936 -9.179 1.00 23.15 H new ATOM 0 HB2 ASP A 16 0.325 20.724 -10.899 1.00 21.13 H new ATOM 0 HB3 ASP A 16 1.023 22.211 -11.509 1.00 21.13 H new ATOM 269 N GLY A 17 -1.136 23.248 -8.305 1.00 41.11 N ATOM 270 CA GLY A 17 -2.427 23.911 -8.272 1.00 23.52 C ATOM 271 C GLY A 17 -2.447 25.094 -7.325 1.00 21.35 C ATOM 272 O GLY A 17 -2.760 26.213 -7.727 1.00 43.54 O ATOM 0 H GLY A 17 -0.701 23.110 -7.393 1.00 41.11 H new ATOM 0 HA2 GLY A 17 -2.684 24.249 -9.276 1.00 23.52 H new ATOM 0 HA3 GLY A 17 -3.192 23.195 -7.971 1.00 23.52 H new ATOM 276 N GLU A 18 -2.114 24.845 -6.062 1.00 30.32 N ATOM 277 CA GLU A 18 -2.098 25.899 -5.055 1.00 12.04 C ATOM 278 C GLU A 18 -0.760 26.632 -5.055 1.00 43.13 C ATOM 279 O GLU A 18 -0.707 27.850 -5.220 1.00 15.53 O ATOM 280 CB GLU A 18 -2.371 25.314 -3.667 1.00 61.14 C ATOM 281 CG GLU A 18 -3.741 25.669 -3.116 1.00 12.35 C ATOM 282 CD GLU A 18 -3.987 27.165 -3.082 1.00 44.31 C ATOM 283 OE1 GLU A 18 -3.596 27.809 -2.086 1.00 13.01 O ATOM 284 OE2 GLU A 18 -4.569 27.692 -4.053 1.00 52.11 O ATOM 0 H GLU A 18 -1.852 23.923 -5.713 1.00 30.32 H new ATOM 0 HA GLU A 18 -2.884 26.613 -5.302 1.00 12.04 H new ATOM 0 HB2 GLU A 18 -2.278 24.229 -3.714 1.00 61.14 H new ATOM 0 HB3 GLU A 18 -1.607 25.670 -2.975 1.00 61.14 H new ATOM 0 HG2 GLU A 18 -4.508 25.192 -3.726 1.00 12.35 H new ATOM 0 HG3 GLU A 18 -3.839 25.266 -2.108 1.00 12.35 H new ATOM 291 N ALA A 19 0.320 25.880 -4.870 1.00 21.04 N ATOM 292 CA ALA A 19 1.659 26.457 -4.850 1.00 74.22 C ATOM 293 C ALA A 19 2.041 27.003 -6.222 1.00 22.43 C ATOM 294 O ALA A 19 2.880 27.895 -6.333 1.00 41.54 O ATOM 295 CB ALA A 19 2.673 25.420 -4.391 1.00 3.45 C ATOM 0 H ALA A 19 0.294 24.870 -4.732 1.00 21.04 H new ATOM 0 HA ALA A 19 1.660 27.288 -4.144 1.00 74.22 H new ATOM 0 HB1 ALA A 19 3.668 25.864 -4.381 1.00 3.45 H new ATOM 0 HB2 ALA A 19 2.417 25.080 -3.388 1.00 3.45 H new ATOM 0 HB3 ALA A 19 2.661 24.572 -5.075 1.00 3.45 H new ATOM 301 N GLY A 20 1.421 26.459 -7.264 1.00 75.33 N ATOM 302 CA GLY A 20 1.710 26.904 -8.615 1.00 25.51 C ATOM 303 C GLY A 20 1.354 28.360 -8.835 1.00 12.32 C ATOM 304 O GLY A 20 1.986 29.047 -9.638 1.00 21.25 O ATOM 0 H GLY A 20 0.723 25.718 -7.197 1.00 75.33 H new ATOM 0 HA2 GLY A 20 2.770 26.757 -8.824 1.00 25.51 H new ATOM 0 HA3 GLY A 20 1.157 26.287 -9.323 1.00 25.51 H new ATOM 308 N ARG A 21 0.337 28.833 -8.121 1.00 50.04 N ATOM 309 CA ARG A 21 -0.105 30.217 -8.245 1.00 22.12 C ATOM 310 C ARG A 21 0.573 31.099 -7.201 1.00 4.22 C ATOM 311 O ARG A 21 0.844 32.274 -7.448 1.00 30.02 O ATOM 312 CB ARG A 21 -1.624 30.305 -8.093 1.00 54.00 C ATOM 313 CG ARG A 21 -2.163 31.724 -8.174 1.00 74.12 C ATOM 314 CD ARG A 21 -1.985 32.309 -9.567 1.00 33.34 C ATOM 315 NE ARG A 21 -2.550 31.445 -10.599 1.00 74.45 N ATOM 316 CZ ARG A 21 -2.369 31.640 -11.901 1.00 34.11 C ATOM 317 NH1 ARG A 21 -1.642 32.664 -12.326 1.00 71.42 N ATOM 318 NH2 ARG A 21 -2.916 30.810 -12.780 1.00 32.21 N ATOM 0 H ARG A 21 -0.196 28.278 -7.451 1.00 50.04 H new ATOM 0 HA ARG A 21 0.175 30.575 -9.236 1.00 22.12 H new ATOM 0 HB2 ARG A 21 -2.094 29.702 -8.870 1.00 54.00 H new ATOM 0 HB3 ARG A 21 -1.911 29.871 -7.135 1.00 54.00 H new ATOM 0 HG2 ARG A 21 -3.220 31.729 -7.909 1.00 74.12 H new ATOM 0 HG3 ARG A 21 -1.649 32.352 -7.446 1.00 74.12 H new ATOM 0 HD2 ARG A 21 -2.462 33.288 -9.613 1.00 33.34 H new ATOM 0 HD3 ARG A 21 -0.924 32.462 -9.763 1.00 33.34 H new ATOM 0 HE ARG A 21 -3.115 30.648 -10.305 1.00 74.45 H new ATOM 0 HH11 ARG A 21 -1.220 33.304 -11.653 1.00 71.42 H new ATOM 0 HH12 ARG A 21 -1.504 32.812 -13.326 1.00 71.42 H new ATOM 0 HH21 ARG A 21 -3.476 30.021 -12.457 1.00 32.21 H new ATOM 0 HH22 ARG A 21 -2.776 30.961 -13.779 1.00 32.21 H new ATOM 332 N ALA A 22 0.845 30.524 -6.034 1.00 15.23 N ATOM 333 CA ALA A 22 1.492 31.257 -4.953 1.00 10.40 C ATOM 334 C ALA A 22 2.273 30.316 -4.042 1.00 40.40 C ATOM 335 O ALA A 22 1.687 29.524 -3.303 1.00 40.35 O ATOM 336 CB ALA A 22 0.460 32.036 -4.151 1.00 33.33 C ATOM 0 H ALA A 22 0.627 29.552 -5.813 1.00 15.23 H new ATOM 0 HA ALA A 22 2.197 31.960 -5.396 1.00 10.40 H new ATOM 0 HB1 ALA A 22 0.958 32.578 -3.347 1.00 33.33 H new ATOM 0 HB2 ALA A 22 -0.050 32.744 -4.805 1.00 33.33 H new ATOM 0 HB3 ALA A 22 -0.268 31.345 -3.726 1.00 33.33 H new ATOM 342 N ILE A 23 3.597 30.408 -4.100 1.00 43.11 N ATOM 343 CA ILE A 23 4.458 29.565 -3.280 1.00 34.24 C ATOM 344 C ILE A 23 4.672 30.176 -1.899 1.00 54.01 C ATOM 345 O ILE A 23 4.325 29.575 -0.882 1.00 72.23 O ATOM 346 CB ILE A 23 5.827 29.340 -3.947 1.00 23.20 C ATOM 347 CG1 ILE A 23 5.644 28.877 -5.394 1.00 2.12 C ATOM 348 CG2 ILE A 23 6.640 28.323 -3.159 1.00 12.31 C ATOM 349 CD1 ILE A 23 6.947 28.705 -6.143 1.00 22.45 C ATOM 0 H ILE A 23 4.097 31.058 -4.706 1.00 43.11 H new ATOM 0 HA ILE A 23 3.952 28.605 -3.176 1.00 34.24 H new ATOM 0 HB ILE A 23 6.371 30.285 -3.953 1.00 23.20 H new ATOM 0 HG12 ILE A 23 5.104 27.930 -5.398 1.00 2.12 H new ATOM 0 HG13 ILE A 23 5.023 29.600 -5.923 1.00 2.12 H new ATOM 0 HG21 ILE A 23 7.605 28.175 -3.643 1.00 12.31 H new ATOM 0 HG22 ILE A 23 6.796 28.689 -2.144 1.00 12.31 H new ATOM 0 HG23 ILE A 23 6.102 27.376 -3.124 1.00 12.31 H new ATOM 0 HD11 ILE A 23 6.741 28.375 -7.161 1.00 22.45 H new ATOM 0 HD12 ILE A 23 7.479 29.656 -6.170 1.00 22.45 H new ATOM 0 HD13 ILE A 23 7.561 27.960 -5.638 1.00 22.45 H new ATOM 361 N ARG A 24 5.243 31.375 -1.871 1.00 45.42 N ATOM 362 CA ARG A 24 5.503 32.069 -0.615 1.00 62.04 C ATOM 363 C ARG A 24 4.831 33.439 -0.602 1.00 22.11 C ATOM 364 O ARG A 24 5.280 34.354 0.088 1.00 13.42 O ATOM 365 CB ARG A 24 7.009 32.226 -0.397 1.00 21.44 C ATOM 366 CG ARG A 24 7.749 32.757 -1.613 1.00 42.41 C ATOM 367 CD ARG A 24 8.407 31.635 -2.400 1.00 22.54 C ATOM 368 NE ARG A 24 9.624 31.153 -1.752 1.00 64.10 N ATOM 369 CZ ARG A 24 10.329 30.116 -2.190 1.00 71.44 C ATOM 370 NH1 ARG A 24 9.939 29.455 -3.272 1.00 25.11 N ATOM 371 NH2 ARG A 24 11.426 29.738 -1.547 1.00 30.53 N ATOM 0 H ARG A 24 5.535 31.887 -2.704 1.00 45.42 H new ATOM 0 HA ARG A 24 5.086 31.471 0.195 1.00 62.04 H new ATOM 0 HB2 ARG A 24 7.177 32.900 0.443 1.00 21.44 H new ATOM 0 HB3 ARG A 24 7.430 31.260 -0.120 1.00 21.44 H new ATOM 0 HG2 ARG A 24 7.053 33.295 -2.257 1.00 42.41 H new ATOM 0 HG3 ARG A 24 8.507 33.473 -1.295 1.00 42.41 H new ATOM 0 HD2 ARG A 24 7.704 30.809 -2.511 1.00 22.54 H new ATOM 0 HD3 ARG A 24 8.646 31.988 -3.403 1.00 22.54 H new ATOM 0 HE ARG A 24 9.950 31.640 -0.917 1.00 64.10 H new ATOM 0 HH11 ARG A 24 9.096 29.743 -3.769 1.00 25.11 H new ATOM 0 HH12 ARG A 24 10.482 28.659 -3.607 1.00 25.11 H new ATOM 0 HH21 ARG A 24 11.729 30.244 -0.715 1.00 30.53 H new ATOM 0 HH22 ARG A 24 11.966 28.941 -1.885 1.00 30.53 H new ATOM 385 N ARG A 25 3.754 33.572 -1.369 1.00 62.52 N ATOM 386 CA ARG A 25 3.022 34.830 -1.447 1.00 34.43 C ATOM 387 C ARG A 25 1.519 34.579 -1.527 1.00 55.52 C ATOM 388 O ARG A 25 0.718 35.401 -1.081 1.00 51.52 O ATOM 389 CB ARG A 25 3.481 35.638 -2.662 1.00 32.41 C ATOM 390 CG ARG A 25 3.126 34.993 -3.992 1.00 33.44 C ATOM 391 CD ARG A 25 3.675 35.792 -5.163 1.00 24.22 C ATOM 392 NE ARG A 25 3.219 37.179 -5.141 1.00 72.12 N ATOM 393 CZ ARG A 25 3.435 38.039 -6.130 1.00 2.21 C ATOM 394 NH1 ARG A 25 4.098 37.657 -7.213 1.00 34.21 N ATOM 395 NH2 ARG A 25 2.988 39.285 -6.037 1.00 2.14 N ATOM 0 H ARG A 25 3.369 32.824 -1.945 1.00 62.52 H new ATOM 0 HA ARG A 25 3.231 35.400 -0.542 1.00 34.43 H new ATOM 0 HB2 ARG A 25 3.033 36.631 -2.618 1.00 32.41 H new ATOM 0 HB3 ARG A 25 4.561 35.774 -2.610 1.00 32.41 H new ATOM 0 HG2 ARG A 25 3.524 33.979 -4.024 1.00 33.44 H new ATOM 0 HG3 ARG A 25 2.043 34.913 -4.081 1.00 33.44 H new ATOM 0 HD2 ARG A 25 4.764 35.768 -5.139 1.00 24.22 H new ATOM 0 HD3 ARG A 25 3.366 35.324 -6.098 1.00 24.22 H new ATOM 0 HE ARG A 25 2.707 37.505 -4.322 1.00 72.12 H new ATOM 0 HH11 ARG A 25 4.444 36.700 -7.288 1.00 34.21 H new ATOM 0 HH12 ARG A 25 4.262 38.320 -7.971 1.00 34.21 H new ATOM 0 HH21 ARG A 25 2.478 39.583 -5.205 1.00 2.14 H new ATOM 0 HH22 ARG A 25 3.154 39.945 -6.797 1.00 2.14 H new TER 409 ARG A 25