USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 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 8 N ALA A 2 0.397 -0.197 -2.193 1.00 43.51 N ATOM 9 CA ALA A 2 -0.560 -0.148 -3.291 1.00 62.34 C ATOM 10 C ALA A 2 -1.566 0.980 -3.094 1.00 0.34 C ATOM 11 O ALA A 2 -2.057 1.563 -4.060 1.00 42.24 O ATOM 12 CB ALA A 2 -1.279 -1.482 -3.423 1.00 75.42 C ATOM 0 HA ALA A 2 -0.010 0.049 -4.211 1.00 62.34 H new ATOM 0 HB1 ALA A 2 -1.991 -1.432 -4.247 1.00 75.42 H new ATOM 0 HB2 ALA A 2 -0.552 -2.270 -3.620 1.00 75.42 H new ATOM 0 HB3 ALA A 2 -1.810 -1.702 -2.497 1.00 75.42 H new ATOM 18 N TRP A 3 -1.869 1.283 -1.836 1.00 61.34 N ATOM 19 CA TRP A 3 -2.818 2.342 -1.513 1.00 21.23 C ATOM 20 C TRP A 3 -2.176 3.716 -1.673 1.00 31.50 C ATOM 21 O TRP A 3 -2.848 4.690 -2.012 1.00 43.14 O ATOM 22 CB TRP A 3 -3.336 2.171 -0.084 1.00 13.12 C ATOM 23 CG TRP A 3 -2.257 2.250 0.953 1.00 21.11 C ATOM 24 CD1 TRP A 3 -1.610 1.202 1.544 1.00 50.20 C ATOM 25 CD2 TRP A 3 -1.701 3.440 1.522 1.00 4.02 C ATOM 26 NE1 TRP A 3 -0.685 1.670 2.446 1.00 30.53 N ATOM 27 CE2 TRP A 3 -0.720 3.039 2.451 1.00 74.21 C ATOM 28 CE3 TRP A 3 -1.933 4.805 1.336 1.00 13.32 C ATOM 29 CZ2 TRP A 3 0.023 3.955 3.190 1.00 21.25 C ATOM 30 CZ3 TRP A 3 -1.195 5.713 2.071 1.00 1.12 C ATOM 31 CH2 TRP A 3 -0.226 5.285 2.988 1.00 2.14 C ATOM 0 H TRP A 3 -1.471 0.811 -1.024 1.00 61.34 H new ATOM 0 HA TRP A 3 -3.655 2.270 -2.207 1.00 21.23 H new ATOM 0 HB2 TRP A 3 -4.082 2.940 0.119 1.00 13.12 H new ATOM 0 HB3 TRP A 3 -3.840 1.208 -0.001 1.00 13.12 H new ATOM 0 HD1 TRP A 3 -1.798 0.160 1.333 1.00 50.20 H new ATOM 0 HE1 TRP A 3 -0.071 1.091 3.019 1.00 30.53 H new ATOM 0 HE3 TRP A 3 -2.676 5.145 0.630 1.00 13.32 H new ATOM 0 HZ2 TRP A 3 0.770 3.627 3.898 1.00 21.25 H new ATOM 0 HZ3 TRP A 3 -1.368 6.771 1.936 1.00 1.12 H new ATOM 0 HH2 TRP A 3 0.335 6.019 3.546 1.00 2.14 H new ATOM 42 N LYS A 4 -0.872 3.787 -1.427 1.00 53.02 N ATOM 43 CA LYS A 4 -0.139 5.041 -1.546 1.00 5.43 C ATOM 44 C LYS A 4 -0.005 5.458 -3.007 1.00 61.41 C ATOM 45 O LYS A 4 0.126 6.641 -3.315 1.00 43.24 O ATOM 46 CB LYS A 4 1.249 4.906 -0.914 1.00 13.21 C ATOM 47 CG LYS A 4 2.068 6.184 -0.966 1.00 11.21 C ATOM 48 CD LYS A 4 2.914 6.253 -2.226 1.00 40.41 C ATOM 49 CE LYS A 4 4.383 6.477 -1.900 1.00 13.13 C ATOM 50 NZ LYS A 4 5.277 5.720 -2.819 1.00 53.12 N ATOM 0 H LYS A 4 -0.301 2.990 -1.144 1.00 53.02 H new ATOM 0 HA LYS A 4 -0.700 5.812 -1.017 1.00 5.43 H new ATOM 0 HB2 LYS A 4 1.137 4.598 0.126 1.00 13.21 H new ATOM 0 HB3 LYS A 4 1.796 4.113 -1.424 1.00 13.21 H new ATOM 0 HG2 LYS A 4 1.402 7.046 -0.926 1.00 11.21 H new ATOM 0 HG3 LYS A 4 2.714 6.239 -0.090 1.00 11.21 H new ATOM 0 HD2 LYS A 4 2.803 5.328 -2.791 1.00 40.41 H new ATOM 0 HD3 LYS A 4 2.554 7.061 -2.863 1.00 40.41 H new ATOM 0 HE2 LYS A 4 4.611 7.541 -1.966 1.00 13.13 H new ATOM 0 HE3 LYS A 4 4.577 6.172 -0.872 1.00 13.13 H new ATOM 0 HZ1 LYS A 4 6.269 5.899 -2.564 1.00 53.12 H new ATOM 0 HZ2 LYS A 4 5.077 4.703 -2.738 1.00 53.12 H new ATOM 0 HZ3 LYS A 4 5.110 6.029 -3.798 1.00 53.12 H new ATOM 64 N ASN A 5 -0.041 4.476 -3.903 1.00 5.22 N ATOM 65 CA ASN A 5 0.076 4.741 -5.332 1.00 52.51 C ATOM 66 C ASN A 5 -0.930 5.801 -5.772 1.00 60.14 C ATOM 67 O ASN A 5 -0.579 6.754 -6.468 1.00 53.22 O ATOM 68 CB ASN A 5 -0.140 3.454 -6.130 1.00 53.11 C ATOM 69 CG ASN A 5 1.159 2.872 -6.652 1.00 42.32 C ATOM 70 OD1 ASN A 5 1.424 2.896 -7.854 1.00 62.02 O ATOM 71 ND2 ASN A 5 1.977 2.346 -5.748 1.00 30.11 N ATOM 0 H ASN A 5 -0.150 3.490 -3.664 1.00 5.22 H new ATOM 0 HA ASN A 5 1.081 5.116 -5.526 1.00 52.51 H new ATOM 0 HB2 ASN A 5 -0.637 2.717 -5.499 1.00 53.11 H new ATOM 0 HB3 ASN A 5 -0.807 3.657 -6.968 1.00 53.11 H new ATOM 0 HD21 ASN A 5 2.866 1.940 -6.040 1.00 30.11 H new ATOM 0 HD22 ASN A 5 1.716 2.348 -4.762 1.00 30.11 H new ATOM 78 N PHE A 6 -2.182 5.627 -5.362 1.00 2.33 N ATOM 79 CA PHE A 6 -3.239 6.568 -5.714 1.00 32.24 C ATOM 80 C PHE A 6 -2.894 7.977 -5.240 1.00 31.55 C ATOM 81 O PHE A 6 -2.959 8.935 -6.009 1.00 51.12 O ATOM 82 CB PHE A 6 -4.570 6.124 -5.103 1.00 20.31 C ATOM 83 CG PHE A 6 -5.670 7.133 -5.265 1.00 13.14 C ATOM 84 CD1 PHE A 6 -5.919 7.715 -6.497 1.00 71.24 C ATOM 85 CD2 PHE A 6 -6.456 7.500 -4.184 1.00 53.02 C ATOM 86 CE1 PHE A 6 -6.930 8.644 -6.649 1.00 15.43 C ATOM 87 CE2 PHE A 6 -7.470 8.429 -4.330 1.00 25.14 C ATOM 88 CZ PHE A 6 -7.707 9.001 -5.564 1.00 14.12 C ATOM 0 H PHE A 6 -2.489 4.843 -4.786 1.00 2.33 H new ATOM 0 HA PHE A 6 -3.332 6.582 -6.800 1.00 32.24 H new ATOM 0 HB2 PHE A 6 -4.878 5.186 -5.565 1.00 20.31 H new ATOM 0 HB3 PHE A 6 -4.425 5.924 -4.041 1.00 20.31 H new ATOM 0 HD1 PHE A 6 -5.315 7.439 -7.349 1.00 71.24 H new ATOM 0 HD2 PHE A 6 -6.275 7.055 -3.217 1.00 53.02 H new ATOM 0 HE1 PHE A 6 -7.113 9.091 -7.615 1.00 15.43 H new ATOM 0 HE2 PHE A 6 -8.076 8.707 -3.480 1.00 25.14 H new ATOM 0 HZ PHE A 6 -8.499 9.726 -5.681 1.00 14.12 H new ATOM 98 N TRP A 7 -2.528 8.093 -3.968 1.00 60.03 N ATOM 99 CA TRP A 7 -2.173 9.384 -3.391 1.00 11.44 C ATOM 100 C TRP A 7 -1.013 10.020 -4.149 1.00 60.30 C ATOM 101 O TRP A 7 -0.911 11.243 -4.234 1.00 2.42 O ATOM 102 CB TRP A 7 -1.806 9.222 -1.915 1.00 1.33 C ATOM 103 CG TRP A 7 -2.924 8.674 -1.081 1.00 73.01 C ATOM 104 CD1 TRP A 7 -2.868 7.601 -0.238 1.00 73.23 C ATOM 105 CD2 TRP A 7 -4.265 9.171 -1.012 1.00 51.22 C ATOM 106 NE1 TRP A 7 -4.094 7.401 0.350 1.00 23.13 N ATOM 107 CE2 TRP A 7 -4.967 8.352 -0.107 1.00 74.51 C ATOM 108 CE3 TRP A 7 -4.940 10.230 -1.625 1.00 53.12 C ATOM 109 CZ2 TRP A 7 -6.310 8.559 0.197 1.00 73.13 C ATOM 110 CZ3 TRP A 7 -6.273 10.434 -1.323 1.00 11.31 C ATOM 111 CH2 TRP A 7 -6.947 9.603 -0.418 1.00 65.21 C ATOM 0 H TRP A 7 -2.469 7.309 -3.318 1.00 60.03 H new ATOM 0 HA TRP A 7 -3.039 10.041 -3.473 1.00 11.44 H new ATOM 0 HB2 TRP A 7 -0.943 8.561 -1.833 1.00 1.33 H new ATOM 0 HB3 TRP A 7 -1.505 10.190 -1.515 1.00 1.33 H new ATOM 0 HD1 TRP A 7 -1.990 6.998 -0.060 1.00 73.23 H new ATOM 0 HE1 TRP A 7 -4.317 6.664 1.018 1.00 23.13 H new ATOM 0 HE3 TRP A 7 -4.429 10.877 -2.322 1.00 53.12 H new ATOM 0 HZ2 TRP A 7 -6.831 7.918 0.893 1.00 73.13 H new ATOM 0 HZ3 TRP A 7 -6.805 11.248 -1.793 1.00 11.31 H new ATOM 0 HH2 TRP A 7 -7.989 9.790 -0.202 1.00 65.21 H new ATOM 122 N SER A 8 -0.141 9.181 -4.699 1.00 60.21 N ATOM 123 CA SER A 8 1.014 9.662 -5.448 1.00 23.51 C ATOM 124 C SER A 8 0.576 10.403 -6.707 1.00 75.31 C ATOM 125 O SER A 8 1.152 11.428 -7.070 1.00 13.34 O ATOM 126 CB SER A 8 1.928 8.493 -5.822 1.00 41.05 C ATOM 127 OG SER A 8 3.168 8.957 -6.327 1.00 62.13 O ATOM 0 H SER A 8 -0.212 8.165 -4.640 1.00 60.21 H new ATOM 0 HA SER A 8 1.564 10.356 -4.813 1.00 23.51 H new ATOM 0 HB2 SER A 8 2.100 7.867 -4.946 1.00 41.05 H new ATOM 0 HB3 SER A 8 1.438 7.869 -6.569 1.00 41.05 H new ATOM 0 HG SER A 8 3.735 8.191 -6.557 1.00 62.13 H new ATOM 133 N SER A 9 -0.449 9.875 -7.370 1.00 1.41 N ATOM 134 CA SER A 9 -0.964 10.484 -8.591 1.00 62.30 C ATOM 135 C SER A 9 -1.598 11.840 -8.297 1.00 22.12 C ATOM 136 O SER A 9 -1.280 12.840 -8.942 1.00 74.12 O ATOM 137 CB SER A 9 -1.990 9.561 -9.252 1.00 44.12 C ATOM 138 OG SER A 9 -1.356 8.458 -9.876 1.00 62.12 O ATOM 0 H SER A 9 -0.938 9.028 -7.082 1.00 1.41 H new ATOM 0 HA SER A 9 -0.127 10.634 -9.273 1.00 62.30 H new ATOM 0 HB2 SER A 9 -2.697 9.203 -8.504 1.00 44.12 H new ATOM 0 HB3 SER A 9 -2.564 10.120 -9.991 1.00 44.12 H new ATOM 0 HG SER A 9 -2.033 7.882 -10.289 1.00 62.12 H new ATOM 144 N LEU A 10 -2.496 11.866 -7.318 1.00 43.12 N ATOM 145 CA LEU A 10 -3.176 13.099 -6.937 1.00 22.03 C ATOM 146 C LEU A 10 -2.169 14.186 -6.572 1.00 34.53 C ATOM 147 O LEU A 10 -2.342 15.351 -6.929 1.00 72.22 O ATOM 148 CB LEU A 10 -4.116 12.842 -5.758 1.00 12.12 C ATOM 149 CG LEU A 10 -5.079 11.664 -5.912 1.00 12.43 C ATOM 150 CD1 LEU A 10 -5.848 11.431 -4.620 1.00 40.34 C ATOM 151 CD2 LEU A 10 -6.037 11.907 -7.069 1.00 34.42 C ATOM 0 H LEU A 10 -2.770 11.048 -6.774 1.00 43.12 H new ATOM 0 HA LEU A 10 -3.760 13.442 -7.791 1.00 22.03 H new ATOM 0 HB2 LEU A 10 -3.511 12.677 -4.866 1.00 12.12 H new ATOM 0 HB3 LEU A 10 -4.702 13.744 -5.583 1.00 12.12 H new ATOM 0 HG LEU A 10 -4.497 10.769 -6.130 1.00 12.43 H new ATOM 0 HD11 LEU A 10 -6.528 10.589 -4.748 1.00 40.34 H new ATOM 0 HD12 LEU A 10 -5.148 11.212 -3.814 1.00 40.34 H new ATOM 0 HD13 LEU A 10 -6.420 12.325 -4.371 1.00 40.34 H new ATOM 0 HD21 LEU A 10 -6.715 11.059 -7.164 1.00 34.42 H new ATOM 0 HD22 LEU A 10 -6.613 12.813 -6.880 1.00 34.42 H new ATOM 0 HD23 LEU A 10 -5.470 12.024 -7.993 1.00 34.42 H new ATOM 163 N ARG A 11 -1.117 13.795 -5.860 1.00 12.32 N ATOM 164 CA ARG A 11 -0.082 14.736 -5.448 1.00 34.25 C ATOM 165 C ARG A 11 0.443 15.525 -6.643 1.00 54.12 C ATOM 166 O ARG A 11 0.499 16.755 -6.613 1.00 72.43 O ATOM 167 CB ARG A 11 1.069 13.994 -4.767 1.00 65.33 C ATOM 168 CG ARG A 11 1.694 14.763 -3.615 1.00 11.50 C ATOM 169 CD ARG A 11 2.241 13.826 -2.550 1.00 61.22 C ATOM 170 NE ARG A 11 1.641 14.074 -1.242 1.00 23.31 N ATOM 171 CZ ARG A 11 1.931 15.128 -0.488 1.00 45.54 C ATOM 172 NH1 ARG A 11 2.808 16.029 -0.912 1.00 21.44 N ATOM 173 NH2 ARG A 11 1.344 15.285 0.691 1.00 72.30 N ATOM 0 H ARG A 11 -0.959 12.834 -5.557 1.00 12.32 H new ATOM 0 HA ARG A 11 -0.524 15.436 -4.739 1.00 34.25 H new ATOM 0 HB2 ARG A 11 0.704 13.036 -4.397 1.00 65.33 H new ATOM 0 HB3 ARG A 11 1.839 13.777 -5.508 1.00 65.33 H new ATOM 0 HG2 ARG A 11 2.498 15.395 -3.992 1.00 11.50 H new ATOM 0 HG3 ARG A 11 0.950 15.424 -3.171 1.00 11.50 H new ATOM 0 HD2 ARG A 11 2.054 12.793 -2.845 1.00 61.22 H new ATOM 0 HD3 ARG A 11 3.322 13.947 -2.482 1.00 61.22 H new ATOM 0 HE ARG A 11 0.962 13.401 -0.888 1.00 23.31 H new ATOM 0 HH11 ARG A 11 3.261 15.913 -1.819 1.00 21.44 H new ATOM 0 HH12 ARG A 11 3.029 16.838 -0.331 1.00 21.44 H new ATOM 0 HH21 ARG A 11 0.668 14.595 1.020 1.00 72.30 H new ATOM 0 HH22 ARG A 11 1.568 16.095 1.268 1.00 72.30 H new ATOM 187 N LYS A 12 0.827 14.810 -7.695 1.00 71.20 N ATOM 188 CA LYS A 12 1.347 15.442 -8.902 1.00 31.42 C ATOM 189 C LYS A 12 0.380 16.501 -9.421 1.00 71.34 C ATOM 190 O LYS A 12 0.796 17.563 -9.883 1.00 23.54 O ATOM 191 CB LYS A 12 1.598 14.390 -9.985 1.00 3.11 C ATOM 192 CG LYS A 12 3.026 13.871 -10.009 1.00 75.10 C ATOM 193 CD LYS A 12 3.417 13.254 -8.677 1.00 2.34 C ATOM 194 CE LYS A 12 4.230 14.223 -7.832 1.00 3.03 C ATOM 195 NZ LYS A 12 5.563 13.663 -7.474 1.00 0.21 N ATOM 0 H LYS A 12 0.788 13.792 -7.736 1.00 71.20 H new ATOM 0 HA LYS A 12 2.290 15.928 -8.651 1.00 31.42 H new ATOM 0 HB2 LYS A 12 0.918 13.552 -9.830 1.00 3.11 H new ATOM 0 HB3 LYS A 12 1.360 14.819 -10.958 1.00 3.11 H new ATOM 0 HG2 LYS A 12 3.131 13.128 -10.800 1.00 75.10 H new ATOM 0 HG3 LYS A 12 3.707 14.688 -10.247 1.00 75.10 H new ATOM 0 HD2 LYS A 12 2.519 12.960 -8.133 1.00 2.34 H new ATOM 0 HD3 LYS A 12 3.996 12.347 -8.851 1.00 2.34 H new ATOM 0 HE2 LYS A 12 4.363 15.157 -8.378 1.00 3.03 H new ATOM 0 HE3 LYS A 12 3.680 14.461 -6.922 1.00 3.03 H new ATOM 0 HZ1 LYS A 12 6.086 14.353 -6.898 1.00 0.21 H new ATOM 0 HZ2 LYS A 12 5.436 12.785 -6.931 1.00 0.21 H new ATOM 0 HZ3 LYS A 12 6.098 13.459 -8.342 1.00 0.21 H new ATOM 209 N GLY A 13 -0.914 16.204 -9.342 1.00 41.50 N ATOM 210 CA GLY A 13 -1.919 17.142 -9.807 1.00 14.13 C ATOM 211 C GLY A 13 -1.884 18.454 -9.047 1.00 73.54 C ATOM 212 O GLY A 13 -1.795 19.525 -9.648 1.00 33.32 O ATOM 0 H GLY A 13 -1.284 15.331 -8.965 1.00 41.50 H new ATOM 0 HA2 GLY A 13 -1.766 17.336 -10.869 1.00 14.13 H new ATOM 0 HA3 GLY A 13 -2.907 16.692 -9.704 1.00 14.13 H new ATOM 216 N PHE A 14 -1.956 18.371 -7.723 1.00 70.31 N ATOM 217 CA PHE A 14 -1.935 19.561 -6.880 1.00 63.34 C ATOM 218 C PHE A 14 -0.578 20.254 -6.953 1.00 45.31 C ATOM 219 O PHE A 14 -0.476 21.466 -6.761 1.00 55.30 O ATOM 220 CB PHE A 14 -2.254 19.191 -5.430 1.00 61.45 C ATOM 221 CG PHE A 14 -2.703 20.358 -4.599 1.00 23.13 C ATOM 222 CD1 PHE A 14 -1.792 21.308 -4.165 1.00 64.35 C ATOM 223 CD2 PHE A 14 -4.036 20.506 -4.250 1.00 65.25 C ATOM 224 CE1 PHE A 14 -2.202 22.382 -3.399 1.00 41.33 C ATOM 225 CE2 PHE A 14 -4.452 21.579 -3.485 1.00 22.32 C ATOM 226 CZ PHE A 14 -3.534 22.519 -3.060 1.00 23.34 C ATOM 0 H PHE A 14 -2.029 17.492 -7.210 1.00 70.31 H new ATOM 0 HA PHE A 14 -2.696 20.250 -7.247 1.00 63.34 H new ATOM 0 HB2 PHE A 14 -3.032 18.428 -5.421 1.00 61.45 H new ATOM 0 HB3 PHE A 14 -1.369 18.749 -4.973 1.00 61.45 H new ATOM 0 HD1 PHE A 14 -0.750 21.207 -4.429 1.00 64.35 H new ATOM 0 HD2 PHE A 14 -4.758 19.774 -4.580 1.00 65.25 H new ATOM 0 HE1 PHE A 14 -1.481 23.114 -3.065 1.00 41.33 H new ATOM 0 HE2 PHE A 14 -5.494 21.682 -3.220 1.00 22.32 H new ATOM 0 HZ PHE A 14 -3.857 23.360 -2.464 1.00 23.34 H new ATOM 236 N TYR A 15 0.463 19.477 -7.231 1.00 61.01 N ATOM 237 CA TYR A 15 1.815 20.015 -7.326 1.00 70.23 C ATOM 238 C TYR A 15 1.886 21.131 -8.364 1.00 75.33 C ATOM 239 O TYR A 15 2.675 22.066 -8.234 1.00 3.11 O ATOM 240 CB TYR A 15 2.804 18.905 -7.687 1.00 32.34 C ATOM 241 CG TYR A 15 4.144 19.041 -6.999 1.00 75.40 C ATOM 242 CD1 TYR A 15 4.986 20.109 -7.282 1.00 22.32 C ATOM 243 CD2 TYR A 15 4.567 18.101 -6.068 1.00 22.24 C ATOM 244 CE1 TYR A 15 6.212 20.237 -6.657 1.00 35.34 C ATOM 245 CE2 TYR A 15 5.790 18.222 -5.437 1.00 21.44 C ATOM 246 CZ TYR A 15 6.609 19.291 -5.735 1.00 33.15 C ATOM 247 OH TYR A 15 7.828 19.414 -5.109 1.00 42.01 O ATOM 0 H TYR A 15 0.397 18.472 -7.395 1.00 61.01 H new ATOM 0 HA TYR A 15 2.082 20.430 -6.354 1.00 70.23 H new ATOM 0 HB2 TYR A 15 2.367 17.941 -7.426 1.00 32.34 H new ATOM 0 HB3 TYR A 15 2.957 18.903 -8.766 1.00 32.34 H new ATOM 0 HD1 TYR A 15 4.677 20.852 -8.003 1.00 22.32 H new ATOM 0 HD2 TYR A 15 3.929 17.262 -5.834 1.00 22.24 H new ATOM 0 HE1 TYR A 15 6.855 21.073 -6.889 1.00 35.34 H new ATOM 0 HE2 TYR A 15 6.103 17.483 -4.714 1.00 21.44 H new ATOM 0 HH TYR A 15 7.954 18.666 -4.489 1.00 42.01 H new ATOM 257 N ASP A 16 1.054 21.025 -9.395 1.00 34.45 N ATOM 258 CA ASP A 16 1.019 22.025 -10.455 1.00 72.33 C ATOM 259 C ASP A 16 -0.251 22.865 -10.368 1.00 52.32 C ATOM 260 O ASP A 16 -0.721 23.404 -11.369 1.00 72.04 O ATOM 261 CB ASP A 16 1.105 21.350 -11.825 1.00 25.40 C ATOM 262 CG ASP A 16 2.034 22.082 -12.774 1.00 13.12 C ATOM 263 OD1 ASP A 16 3.260 21.863 -12.690 1.00 41.31 O ATOM 264 OD2 ASP A 16 1.534 22.875 -13.599 1.00 72.25 O ATOM 0 H ASP A 16 0.395 20.256 -9.519 1.00 34.45 H new ATOM 0 HA ASP A 16 1.878 22.683 -10.328 1.00 72.33 H new ATOM 0 HB2 ASP A 16 1.452 20.324 -11.700 1.00 25.40 H new ATOM 0 HB3 ASP A 16 0.109 21.298 -12.264 1.00 25.40 H new ATOM 269 N GLY A 17 -0.803 22.972 -9.163 1.00 40.01 N ATOM 270 CA GLY A 17 -2.014 23.747 -8.968 1.00 11.23 C ATOM 271 C GLY A 17 -1.776 24.998 -8.145 1.00 22.43 C ATOM 272 O GLY A 17 -2.092 26.104 -8.580 1.00 42.14 O ATOM 0 H GLY A 17 -0.433 22.536 -8.319 1.00 40.01 H new ATOM 0 HA2 GLY A 17 -2.423 24.027 -9.939 1.00 11.23 H new ATOM 0 HA3 GLY A 17 -2.762 23.128 -8.474 1.00 11.23 H new ATOM 276 N GLU A 18 -1.218 24.821 -6.951 1.00 12.12 N ATOM 277 CA GLU A 18 -0.941 25.945 -6.064 1.00 43.24 C ATOM 278 C GLU A 18 0.441 26.529 -6.343 1.00 4.14 C ATOM 279 O GLU A 18 0.595 27.740 -6.501 1.00 71.34 O ATOM 280 CB GLU A 18 -1.036 25.506 -4.602 1.00 21.31 C ATOM 281 CG GLU A 18 -2.417 25.695 -3.998 1.00 11.41 C ATOM 282 CD GLU A 18 -2.390 25.741 -2.482 1.00 60.05 C ATOM 283 OE1 GLU A 18 -1.281 25.748 -1.908 1.00 52.33 O ATOM 284 OE2 GLU A 18 -3.479 25.770 -1.871 1.00 24.41 O ATOM 0 H GLU A 18 -0.949 23.911 -6.576 1.00 12.12 H new ATOM 0 HA GLU A 18 -1.688 26.716 -6.252 1.00 43.24 H new ATOM 0 HB2 GLU A 18 -0.757 24.455 -4.528 1.00 21.31 H new ATOM 0 HB3 GLU A 18 -0.311 26.070 -4.014 1.00 21.31 H new ATOM 0 HG2 GLU A 18 -2.852 26.619 -4.378 1.00 11.41 H new ATOM 0 HG3 GLU A 18 -3.065 24.881 -4.322 1.00 11.41 H new ATOM 291 N ALA A 19 1.444 25.659 -6.399 1.00 64.02 N ATOM 292 CA ALA A 19 2.813 26.087 -6.659 1.00 42.03 C ATOM 293 C ALA A 19 2.926 26.768 -8.019 1.00 4.41 C ATOM 294 O ALA A 19 3.825 27.577 -8.246 1.00 65.20 O ATOM 295 CB ALA A 19 3.761 24.900 -6.581 1.00 63.44 C ATOM 0 H ALA A 19 1.334 24.653 -6.268 1.00 64.02 H new ATOM 0 HA ALA A 19 3.092 26.812 -5.894 1.00 42.03 H new ATOM 0 HB1 ALA A 19 4.780 25.234 -6.777 1.00 63.44 H new ATOM 0 HB2 ALA A 19 3.710 24.458 -5.586 1.00 63.44 H new ATOM 0 HB3 ALA A 19 3.474 24.156 -7.324 1.00 63.44 H new