USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -74:sc= 0.53 USER MOD Single : A 9 ASN : amide:sc=-4.26e-05 X(o=-4.3e-05,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.444 K(o=-0.44,f=-2.4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 1.770 1.531 -2.806 1.00 0.32 N ATOM 9 CA ARG A 2 1.305 2.216 -4.006 1.00 60.53 C ATOM 10 C ARG A 2 0.340 1.335 -4.795 1.00 23.31 C ATOM 11 O ARG A 2 -0.473 1.830 -5.574 1.00 65.24 O ATOM 12 CB ARG A 2 2.492 2.607 -4.888 1.00 61.13 C ATOM 13 CG ARG A 2 3.275 1.417 -5.419 1.00 53.03 C ATOM 14 CD ARG A 2 4.590 1.239 -4.676 1.00 74.34 C ATOM 15 NE ARG A 2 5.434 2.427 -4.765 1.00 50.03 N ATOM 16 CZ ARG A 2 6.108 2.770 -5.857 1.00 61.54 C ATOM 17 NH1 ARG A 2 6.037 2.018 -6.948 1.00 14.25 N ATOM 18 NH2 ARG A 2 6.855 3.866 -5.861 1.00 3.03 N ATOM 0 HA ARG A 2 0.777 3.119 -3.698 1.00 60.53 H new ATOM 0 HB2 ARG A 2 2.129 3.197 -5.730 1.00 61.13 H new ATOM 0 HB3 ARG A 2 3.164 3.247 -4.316 1.00 61.13 H new ATOM 0 HG2 ARG A 2 2.675 0.512 -5.321 1.00 53.03 H new ATOM 0 HG3 ARG A 2 3.472 1.555 -6.482 1.00 53.03 H new ATOM 0 HD2 ARG A 2 4.387 1.016 -3.628 1.00 74.34 H new ATOM 0 HD3 ARG A 2 5.125 0.383 -5.086 1.00 74.34 H new ATOM 0 HE ARG A 2 5.510 3.027 -3.943 1.00 50.03 H new ATOM 0 HH11 ARG A 2 5.464 1.174 -6.949 1.00 14.25 H new ATOM 0 HH12 ARG A 2 6.556 2.284 -7.785 1.00 14.25 H new ATOM 0 HH21 ARG A 2 6.913 4.447 -5.025 1.00 3.03 H new ATOM 0 HH22 ARG A 2 7.372 4.128 -6.700 1.00 3.03 H new ATOM 32 N GLY A 3 0.437 0.025 -4.586 1.00 43.03 N ATOM 33 CA GLY A 3 -0.432 -0.904 -5.285 1.00 44.21 C ATOM 34 C GLY A 3 -1.463 -1.533 -4.370 1.00 55.30 C ATOM 35 O GLY A 3 -2.562 -1.876 -4.806 1.00 34.10 O ATOM 0 H GLY A 3 1.102 -0.409 -3.945 1.00 43.03 H new ATOM 0 HA2 GLY A 3 -0.940 -0.382 -6.095 1.00 44.21 H new ATOM 0 HA3 GLY A 3 0.172 -1.689 -5.741 1.00 44.21 H new ATOM 39 N ARG A 4 -1.109 -1.686 -3.098 1.00 53.23 N ATOM 40 CA ARG A 4 -2.012 -2.281 -2.120 1.00 40.31 C ATOM 41 C ARG A 4 -3.161 -1.332 -1.793 1.00 54.25 C ATOM 42 O ARG A 4 -4.296 -1.763 -1.593 1.00 32.05 O ATOM 43 CB ARG A 4 -1.251 -2.636 -0.842 1.00 4.34 C ATOM 44 CG ARG A 4 -0.080 -3.577 -1.072 1.00 5.14 C ATOM 45 CD ARG A 4 0.163 -4.470 0.135 1.00 12.12 C ATOM 46 NE ARG A 4 -0.611 -5.707 0.065 1.00 45.21 N ATOM 47 CZ ARG A 4 -0.298 -6.725 -0.729 1.00 23.02 C ATOM 48 NH1 ARG A 4 0.767 -6.654 -1.515 1.00 44.12 N ATOM 49 NH2 ARG A 4 -1.051 -7.818 -0.736 1.00 43.55 N ATOM 0 H ARG A 4 -0.204 -1.406 -2.721 1.00 53.23 H new ATOM 0 HA ARG A 4 -2.427 -3.191 -2.553 1.00 40.31 H new ATOM 0 HB2 ARG A 4 -0.884 -1.719 -0.381 1.00 4.34 H new ATOM 0 HB3 ARG A 4 -1.941 -3.095 -0.134 1.00 4.34 H new ATOM 0 HG2 ARG A 4 -0.275 -4.194 -1.949 1.00 5.14 H new ATOM 0 HG3 ARG A 4 0.818 -2.997 -1.283 1.00 5.14 H new ATOM 0 HD2 ARG A 4 1.224 -4.710 0.201 1.00 12.12 H new ATOM 0 HD3 ARG A 4 -0.099 -3.929 1.045 1.00 12.12 H new ATOM 0 HE ARG A 4 -1.436 -5.794 0.658 1.00 45.21 H new ATOM 0 HH11 ARG A 4 1.349 -5.816 -1.511 1.00 44.12 H new ATOM 0 HH12 ARG A 4 1.005 -7.437 -2.124 1.00 44.12 H new ATOM 0 HH21 ARG A 4 -1.871 -7.877 -0.132 1.00 43.55 H new ATOM 0 HH22 ARG A 4 -0.810 -8.599 -1.346 1.00 43.55 H new ATOM 63 N GLU A 5 -2.858 -0.038 -1.742 1.00 31.50 N ATOM 64 CA GLU A 5 -3.866 0.970 -1.438 1.00 51.43 C ATOM 65 C GLU A 5 -4.608 1.396 -2.702 1.00 44.32 C ATOM 66 O GLU A 5 -5.622 2.090 -2.636 1.00 13.51 O ATOM 67 CB GLU A 5 -3.217 2.189 -0.779 1.00 54.42 C ATOM 68 CG GLU A 5 -4.200 3.066 -0.021 1.00 4.22 C ATOM 69 CD GLU A 5 -3.535 4.271 0.617 1.00 62.25 C ATOM 70 OE1 GLU A 5 -3.271 5.254 -0.107 1.00 61.01 O ATOM 71 OE2 GLU A 5 -3.278 4.231 1.838 1.00 71.52 O ATOM 0 H GLU A 5 -1.923 0.336 -1.907 1.00 31.50 H new ATOM 0 HA GLU A 5 -4.585 0.531 -0.746 1.00 51.43 H new ATOM 0 HB2 GLU A 5 -2.441 1.850 -0.093 1.00 54.42 H new ATOM 0 HB3 GLU A 5 -2.725 2.788 -1.546 1.00 54.42 H new ATOM 0 HG2 GLU A 5 -4.980 3.405 -0.703 1.00 4.22 H new ATOM 0 HG3 GLU A 5 -4.688 2.473 0.752 1.00 4.22 H new ATOM 78 N PHE A 6 -4.093 0.976 -3.853 1.00 31.20 N ATOM 79 CA PHE A 6 -4.705 1.314 -5.133 1.00 5.31 C ATOM 80 C PHE A 6 -5.758 0.282 -5.522 1.00 72.43 C ATOM 81 O PHE A 6 -6.843 0.631 -5.987 1.00 64.15 O ATOM 82 CB PHE A 6 -3.636 1.406 -6.224 1.00 70.02 C ATOM 83 CG PHE A 6 -3.557 2.758 -6.874 1.00 31.12 C ATOM 84 CD1 PHE A 6 -4.328 3.052 -7.987 1.00 12.53 C ATOM 85 CD2 PHE A 6 -2.712 3.734 -6.371 1.00 53.43 C ATOM 86 CE1 PHE A 6 -4.257 4.295 -8.587 1.00 3.43 C ATOM 87 CE2 PHE A 6 -2.637 4.979 -6.967 1.00 1.41 C ATOM 88 CZ PHE A 6 -3.411 5.261 -8.075 1.00 70.55 C ATOM 0 H PHE A 6 -3.254 0.401 -3.926 1.00 31.20 H new ATOM 0 HA PHE A 6 -5.193 2.283 -5.030 1.00 5.31 H new ATOM 0 HB2 PHE A 6 -2.665 1.162 -5.792 1.00 70.02 H new ATOM 0 HB3 PHE A 6 -3.842 0.656 -6.988 1.00 70.02 H new ATOM 0 HD1 PHE A 6 -4.992 2.302 -8.390 1.00 12.53 H new ATOM 0 HD2 PHE A 6 -2.105 3.520 -5.504 1.00 53.43 H new ATOM 0 HE1 PHE A 6 -4.862 4.511 -9.455 1.00 3.43 H new ATOM 0 HE2 PHE A 6 -1.973 5.731 -6.566 1.00 1.41 H new ATOM 0 HZ PHE A 6 -3.356 6.234 -8.541 1.00 70.55 H new ATOM 98 N MET A 7 -5.430 -0.992 -5.329 1.00 42.31 N ATOM 99 CA MET A 7 -6.348 -2.076 -5.659 1.00 43.34 C ATOM 100 C MET A 7 -7.665 -1.921 -4.907 1.00 54.40 C ATOM 101 O MET A 7 -8.742 -2.047 -5.490 1.00 13.42 O ATOM 102 CB MET A 7 -5.714 -3.428 -5.328 1.00 62.10 C ATOM 103 CG MET A 7 -5.216 -3.531 -3.896 1.00 5.04 C ATOM 104 SD MET A 7 -4.243 -5.021 -3.604 1.00 33.22 S ATOM 105 CE MET A 7 -5.508 -6.138 -3.002 1.00 3.25 C ATOM 0 H MET A 7 -4.536 -1.298 -4.946 1.00 42.31 H new ATOM 0 HA MET A 7 -6.554 -2.032 -6.728 1.00 43.34 H new ATOM 0 HB2 MET A 7 -6.445 -4.216 -5.507 1.00 62.10 H new ATOM 0 HB3 MET A 7 -4.880 -3.605 -6.008 1.00 62.10 H new ATOM 0 HG2 MET A 7 -4.611 -2.655 -3.662 1.00 5.04 H new ATOM 0 HG3 MET A 7 -6.069 -3.520 -3.217 1.00 5.04 H new ATOM 0 HE1 MET A 7 -5.061 -7.106 -2.777 1.00 3.25 H new ATOM 0 HE2 MET A 7 -5.957 -5.726 -2.098 1.00 3.25 H new ATOM 0 HE3 MET A 7 -6.277 -6.262 -3.765 1.00 3.25 H new ATOM 115 N SER A 8 -7.572 -1.647 -3.610 1.00 14.14 N ATOM 116 CA SER A 8 -8.758 -1.479 -2.777 1.00 4.21 C ATOM 117 C SER A 8 -9.509 -0.205 -3.152 1.00 70.13 C ATOM 118 O SER A 8 -10.723 -0.224 -3.352 1.00 43.31 O ATOM 119 CB SER A 8 -8.366 -1.437 -1.299 1.00 13.35 C ATOM 120 OG SER A 8 -9.513 -1.371 -0.469 1.00 54.31 O ATOM 0 H SER A 8 -6.688 -1.537 -3.113 1.00 14.14 H new ATOM 0 HA SER A 8 -9.416 -2.331 -2.947 1.00 4.21 H new ATOM 0 HB2 SER A 8 -7.783 -2.323 -1.049 1.00 13.35 H new ATOM 0 HB3 SER A 8 -7.728 -0.573 -1.113 1.00 13.35 H new ATOM 0 HG SER A 8 -9.902 -0.473 -0.519 1.00 54.31 H new ATOM 126 N ASN A 9 -8.777 0.900 -3.246 1.00 12.31 N ATOM 127 CA ASN A 9 -9.373 2.184 -3.597 1.00 14.34 C ATOM 128 C ASN A 9 -10.053 2.114 -4.961 1.00 31.03 C ATOM 129 O ASN A 9 -11.074 2.763 -5.192 1.00 42.53 O ATOM 130 CB ASN A 9 -8.307 3.281 -3.602 1.00 3.13 C ATOM 131 CG ASN A 9 -8.882 4.646 -3.929 1.00 70.41 C ATOM 132 OD1 ASN A 9 -9.763 5.145 -3.228 1.00 63.44 O ATOM 133 ND2 ASN A 9 -8.385 5.256 -4.999 1.00 33.32 N ATOM 0 H ASN A 9 -7.770 0.932 -3.084 1.00 12.31 H new ATOM 0 HA ASN A 9 -10.127 2.423 -2.847 1.00 14.34 H new ATOM 0 HB2 ASN A 9 -7.823 3.318 -2.626 1.00 3.13 H new ATOM 0 HB3 ASN A 9 -7.536 3.031 -4.331 1.00 3.13 H new ATOM 0 HD21 ASN A 9 -8.733 6.176 -5.269 1.00 33.32 H new ATOM 0 HD22 ASN A 9 -7.655 4.804 -5.551 1.00 33.32 H new ATOM 140 N LEU A 10 -9.481 1.321 -5.860 1.00 50.43 N ATOM 141 CA LEU A 10 -10.031 1.165 -7.202 1.00 75.22 C ATOM 142 C LEU A 10 -11.529 0.879 -7.147 1.00 23.24 C ATOM 143 O LEU A 10 -12.343 1.688 -7.591 1.00 75.22 O ATOM 144 CB LEU A 10 -9.312 0.035 -7.941 1.00 40.22 C ATOM 145 CG LEU A 10 -9.716 -0.176 -9.401 1.00 4.21 C ATOM 146 CD1 LEU A 10 -10.973 -1.026 -9.489 1.00 73.24 C ATOM 147 CD2 LEU A 10 -9.924 1.162 -10.095 1.00 53.13 C ATOM 0 H LEU A 10 -8.637 0.776 -5.684 1.00 50.43 H new ATOM 0 HA LEU A 10 -9.878 2.100 -7.742 1.00 75.22 H new ATOM 0 HB2 LEU A 10 -8.240 0.229 -7.906 1.00 40.22 H new ATOM 0 HB3 LEU A 10 -9.485 -0.895 -7.399 1.00 40.22 H new ATOM 0 HG LEU A 10 -8.909 -0.704 -9.909 1.00 4.21 H new ATOM 0 HD11 LEU A 10 -11.245 -1.166 -10.535 1.00 73.24 H new ATOM 0 HD12 LEU A 10 -10.789 -1.997 -9.029 1.00 73.24 H new ATOM 0 HD13 LEU A 10 -11.788 -0.526 -8.966 1.00 73.24 H new ATOM 0 HD21 LEU A 10 -10.211 0.993 -11.133 1.00 53.13 H new ATOM 0 HD22 LEU A 10 -10.712 1.717 -9.586 1.00 53.13 H new ATOM 0 HD23 LEU A 10 -8.998 1.736 -10.064 1.00 53.13 H new ATOM 159 N LYS A 11 -11.885 -0.277 -6.596 1.00 10.42 N ATOM 160 CA LYS A 11 -13.284 -0.669 -6.478 1.00 33.32 C ATOM 161 C LYS A 11 -14.084 0.387 -5.723 1.00 12.52 C ATOM 162 O LYS A 11 -15.259 0.611 -6.010 1.00 54.55 O ATOM 163 CB LYS A 11 -13.398 -2.018 -5.763 1.00 54.32 C ATOM 164 CG LYS A 11 -12.713 -2.048 -4.408 1.00 43.02 C ATOM 165 CD LYS A 11 -13.039 -3.322 -3.647 1.00 4.24 C ATOM 166 CE LYS A 11 -11.867 -4.292 -3.656 1.00 12.11 C ATOM 167 NZ LYS A 11 -11.960 -5.284 -2.550 1.00 33.54 N ATOM 0 H LYS A 11 -11.223 -0.959 -6.224 1.00 10.42 H new ATOM 0 HA LYS A 11 -13.695 -0.761 -7.483 1.00 33.32 H new ATOM 0 HB2 LYS A 11 -14.452 -2.263 -5.633 1.00 54.32 H new ATOM 0 HB3 LYS A 11 -12.966 -2.793 -6.396 1.00 54.32 H new ATOM 0 HG2 LYS A 11 -11.634 -1.969 -4.543 1.00 43.02 H new ATOM 0 HG3 LYS A 11 -13.025 -1.183 -3.822 1.00 43.02 H new ATOM 0 HD2 LYS A 11 -13.301 -3.076 -2.618 1.00 4.24 H new ATOM 0 HD3 LYS A 11 -13.912 -3.800 -4.092 1.00 4.24 H new ATOM 0 HE2 LYS A 11 -11.836 -4.815 -4.612 1.00 12.11 H new ATOM 0 HE3 LYS A 11 -10.934 -3.735 -3.567 1.00 12.11 H new ATOM 0 HZ1 LYS A 11 -11.143 -5.927 -2.591 1.00 33.54 H new ATOM 0 HZ2 LYS A 11 -11.964 -4.786 -1.637 1.00 33.54 H new ATOM 0 HZ3 LYS A 11 -12.838 -5.833 -2.649 1.00 33.54 H new ATOM 181 N GLU A 12 -13.439 1.034 -4.757 1.00 45.34 N ATOM 182 CA GLU A 12 -14.091 2.068 -3.962 1.00 72.14 C ATOM 183 C GLU A 12 -14.468 3.265 -4.830 1.00 42.14 C ATOM 184 O GLU A 12 -15.447 3.960 -4.559 1.00 74.01 O ATOM 185 CB GLU A 12 -13.177 2.519 -2.822 1.00 24.34 C ATOM 186 CG GLU A 12 -12.953 1.452 -1.763 1.00 13.13 C ATOM 187 CD GLU A 12 -11.983 1.895 -0.684 1.00 74.54 C ATOM 188 OE1 GLU A 12 -12.286 2.884 0.015 1.00 42.22 O ATOM 189 OE2 GLU A 12 -10.923 1.252 -0.540 1.00 25.01 O ATOM 0 H GLU A 12 -12.466 0.860 -4.506 1.00 45.34 H new ATOM 0 HA GLU A 12 -15.003 1.645 -3.541 1.00 72.14 H new ATOM 0 HB2 GLU A 12 -12.213 2.816 -3.236 1.00 24.34 H new ATOM 0 HB3 GLU A 12 -13.607 3.402 -2.350 1.00 24.34 H new ATOM 0 HG2 GLU A 12 -13.908 1.194 -1.304 1.00 13.13 H new ATOM 0 HG3 GLU A 12 -12.573 0.548 -2.238 1.00 13.13 H new ATOM 196 N LYS A 13 -13.682 3.501 -5.876 1.00 33.12 N ATOM 197 CA LYS A 13 -13.932 4.613 -6.785 1.00 64.24 C ATOM 198 C LYS A 13 -14.929 4.216 -7.869 1.00 43.04 C ATOM 199 O LYS A 13 -15.800 5.002 -8.244 1.00 45.42 O ATOM 200 CB LYS A 13 -12.622 5.077 -7.427 1.00 71.13 C ATOM 201 CG LYS A 13 -12.515 6.585 -7.569 1.00 12.44 C ATOM 202 CD LYS A 13 -11.235 6.990 -8.279 1.00 65.55 C ATOM 203 CE LYS A 13 -11.499 8.030 -9.357 1.00 15.13 C ATOM 204 NZ LYS A 13 -10.351 8.964 -9.520 1.00 71.13 N ATOM 0 H LYS A 13 -12.867 2.937 -6.115 1.00 33.12 H new ATOM 0 HA LYS A 13 -14.358 5.434 -6.208 1.00 64.24 H new ATOM 0 HB2 LYS A 13 -11.786 4.717 -6.828 1.00 71.13 H new ATOM 0 HB3 LYS A 13 -12.528 4.620 -8.412 1.00 71.13 H new ATOM 0 HG2 LYS A 13 -13.374 6.961 -8.124 1.00 12.44 H new ATOM 0 HG3 LYS A 13 -12.546 7.047 -6.582 1.00 12.44 H new ATOM 0 HD2 LYS A 13 -10.526 7.389 -7.553 1.00 65.55 H new ATOM 0 HD3 LYS A 13 -10.772 6.110 -8.726 1.00 65.55 H new ATOM 0 HE2 LYS A 13 -11.697 7.529 -10.305 1.00 15.13 H new ATOM 0 HE3 LYS A 13 -12.395 8.597 -9.103 1.00 15.13 H new ATOM 0 HZ1 LYS A 13 -10.570 9.657 -10.264 1.00 71.13 H new ATOM 0 HZ2 LYS A 13 -10.178 9.461 -8.623 1.00 71.13 H new ATOM 0 HZ3 LYS A 13 -9.502 8.427 -9.787 1.00 71.13 H new ATOM 218 N LEU A 14 -14.797 2.992 -8.369 1.00 1.05 N ATOM 219 CA LEU A 14 -15.688 2.490 -9.409 1.00 22.01 C ATOM 220 C LEU A 14 -17.149 2.689 -9.018 1.00 5.22 C ATOM 221 O LEU A 14 -17.977 3.070 -9.845 1.00 4.30 O ATOM 222 CB LEU A 14 -15.415 1.007 -9.669 1.00 54.44 C ATOM 223 CG LEU A 14 -14.056 0.673 -10.284 1.00 61.32 C ATOM 224 CD1 LEU A 14 -13.971 -0.809 -10.618 1.00 12.41 C ATOM 225 CD2 LEU A 14 -13.810 1.516 -11.527 1.00 13.12 C ATOM 0 H LEU A 14 -14.081 2.329 -8.071 1.00 1.05 H new ATOM 0 HA LEU A 14 -15.496 3.054 -10.321 1.00 22.01 H new ATOM 0 HB2 LEU A 14 -15.506 0.470 -8.725 1.00 54.44 H new ATOM 0 HB3 LEU A 14 -16.194 0.625 -10.329 1.00 54.44 H new ATOM 0 HG LEU A 14 -13.282 0.905 -9.553 1.00 61.32 H new ATOM 0 HD11 LEU A 14 -12.997 -1.028 -11.055 1.00 12.41 H new ATOM 0 HD12 LEU A 14 -14.101 -1.395 -9.708 1.00 12.41 H new ATOM 0 HD13 LEU A 14 -14.754 -1.067 -11.331 1.00 12.41 H new ATOM 0 HD21 LEU A 14 -12.838 1.264 -11.951 1.00 13.12 H new ATOM 0 HD22 LEU A 14 -14.589 1.316 -12.262 1.00 13.12 H new ATOM 0 HD23 LEU A 14 -13.826 2.572 -11.259 1.00 13.12 H new ATOM 237 N SER A 15 -17.457 2.431 -7.751 1.00 32.20 N ATOM 238 CA SER A 15 -18.818 2.580 -7.250 1.00 55.31 C ATOM 239 C SER A 15 -19.346 3.986 -7.520 1.00 45.34 C ATOM 240 O SER A 15 -20.551 4.195 -7.650 1.00 1.45 O ATOM 241 CB SER A 15 -18.868 2.285 -5.750 1.00 22.42 C ATOM 242 OG SER A 15 -18.837 3.482 -4.993 1.00 4.03 O ATOM 0 H SER A 15 -16.782 2.118 -7.053 1.00 32.20 H new ATOM 0 HA SER A 15 -19.451 1.865 -7.775 1.00 55.31 H new ATOM 0 HB2 SER A 15 -19.774 1.727 -5.516 1.00 22.42 H new ATOM 0 HB3 SER A 15 -18.024 1.654 -5.472 1.00 22.42 H new ATOM 0 HG SER A 15 -18.872 3.266 -4.038 1.00 4.03 H new ATOM 248 N GLY A 16 -18.431 4.948 -7.605 1.00 14.33 N ATOM 249 CA GLY A 16 -18.822 6.323 -7.859 1.00 31.41 C ATOM 250 C GLY A 16 -18.632 6.721 -9.309 1.00 64.20 C ATOM 251 O GLY A 16 -19.463 7.426 -9.881 1.00 60.33 O ATOM 0 H GLY A 16 -17.427 4.800 -7.503 1.00 14.33 H new ATOM 0 HA2 GLY A 16 -19.868 6.457 -7.583 1.00 31.41 H new ATOM 0 HA3 GLY A 16 -18.237 6.987 -7.223 1.00 31.41 H new ATOM 255 N VAL A 17 -17.533 6.270 -9.905 1.00 64.25 N ATOM 256 CA VAL A 17 -17.235 6.584 -11.298 1.00 22.32 C ATOM 257 C VAL A 17 -18.385 6.176 -12.211 1.00 53.22 C ATOM 258 O VAL A 17 -18.575 6.751 -13.283 1.00 72.35 O ATOM 259 CB VAL A 17 -15.947 5.882 -11.768 1.00 61.13 C ATOM 260 CG1 VAL A 17 -16.262 4.497 -12.313 1.00 2.01 C ATOM 261 CG2 VAL A 17 -15.233 6.725 -12.814 1.00 4.24 C ATOM 0 H VAL A 17 -16.834 5.686 -9.445 1.00 64.25 H new ATOM 0 HA VAL A 17 -17.094 7.663 -11.356 1.00 22.32 H new ATOM 0 HB VAL A 17 -15.283 5.767 -10.911 1.00 61.13 H new ATOM 0 HG11 VAL A 17 -15.340 4.016 -12.640 1.00 2.01 H new ATOM 0 HG12 VAL A 17 -16.727 3.896 -11.532 1.00 2.01 H new ATOM 0 HG13 VAL A 17 -16.945 4.585 -13.158 1.00 2.01 H new ATOM 0 HG21 VAL A 17 -14.325 6.214 -13.135 1.00 4.24 H new ATOM 0 HG22 VAL A 17 -15.889 6.873 -13.672 1.00 4.24 H new ATOM 0 HG23 VAL A 17 -14.973 7.693 -12.385 1.00 4.24 H new ATOM 271 N LYS A 18 -19.152 5.181 -11.779 1.00 71.24 N ATOM 272 CA LYS A 18 -20.287 4.696 -12.556 1.00 64.24 C ATOM 273 C LYS A 18 -21.377 5.758 -12.648 1.00 52.22 C ATOM 274 O LYS A 18 -22.217 5.722 -13.547 1.00 21.21 O ATOM 275 CB LYS A 18 -20.854 3.421 -11.928 1.00 64.32 C ATOM 276 CG LYS A 18 -20.379 2.146 -12.605 1.00 54.30 C ATOM 277 CD LYS A 18 -20.549 0.938 -11.700 1.00 31.22 C ATOM 278 CE LYS A 18 -20.872 -0.316 -12.498 1.00 53.34 C ATOM 279 NZ LYS A 18 -21.734 -1.256 -11.730 1.00 32.11 N ATOM 0 H LYS A 18 -19.008 4.694 -10.894 1.00 71.24 H new ATOM 0 HA LYS A 18 -19.936 4.472 -13.564 1.00 64.24 H new ATOM 0 HB2 LYS A 18 -20.574 3.389 -10.875 1.00 64.32 H new ATOM 0 HB3 LYS A 18 -21.943 3.460 -11.968 1.00 64.32 H new ATOM 0 HG2 LYS A 18 -20.939 1.992 -13.527 1.00 54.30 H new ATOM 0 HG3 LYS A 18 -19.330 2.249 -12.882 1.00 54.30 H new ATOM 0 HD2 LYS A 18 -19.635 0.780 -11.127 1.00 31.22 H new ATOM 0 HD3 LYS A 18 -21.347 1.129 -10.982 1.00 31.22 H new ATOM 0 HE2 LYS A 18 -21.374 -0.037 -13.424 1.00 53.34 H new ATOM 0 HE3 LYS A 18 -19.945 -0.818 -12.776 1.00 53.34 H new ATOM 0 HZ1 LYS A 18 -21.931 -2.097 -12.308 1.00 32.11 H new ATOM 0 HZ2 LYS A 18 -21.245 -1.542 -10.858 1.00 32.11 H new ATOM 0 HZ3 LYS A 18 -22.629 -0.786 -11.486 1.00 32.11 H new ATOM 293 N GLU A 19 -21.357 6.703 -11.714 1.00 3.45 N ATOM 294 CA GLU A 19 -22.344 7.776 -11.691 1.00 12.00 C ATOM 295 C GLU A 19 -22.270 8.611 -12.966 1.00 43.10 C ATOM 296 O GLU A 19 -23.293 8.956 -13.557 1.00 13.42 O ATOM 297 CB GLU A 19 -22.130 8.671 -10.469 1.00 3.23 C ATOM 298 CG GLU A 19 -22.949 9.951 -10.500 1.00 21.50 C ATOM 299 CD GLU A 19 -24.442 9.687 -10.499 1.00 52.31 C ATOM 300 OE1 GLU A 19 -24.969 9.263 -9.449 1.00 4.21 O ATOM 301 OE2 GLU A 19 -25.084 9.905 -11.548 1.00 32.23 O ATOM 0 H GLU A 19 -20.668 6.748 -10.963 1.00 3.45 H new ATOM 0 HA GLU A 19 -23.333 7.323 -11.631 1.00 12.00 H new ATOM 0 HB2 GLU A 19 -22.383 8.110 -9.569 1.00 3.23 H new ATOM 0 HB3 GLU A 19 -21.073 8.928 -10.398 1.00 3.23 H new ATOM 0 HG2 GLU A 19 -22.691 10.564 -9.636 1.00 21.50 H new ATOM 0 HG3 GLU A 19 -22.686 10.525 -11.388 1.00 21.50 H new ATOM 308 N LYS A 20 -21.051 8.933 -13.385 1.00 5.12 N ATOM 309 CA LYS A 20 -20.840 9.727 -14.590 1.00 24.15 C ATOM 310 C LYS A 20 -20.501 8.833 -15.778 1.00 32.30 C ATOM 311 O LYS A 20 -20.867 9.131 -16.915 1.00 24.14 O ATOM 312 CB LYS A 20 -19.717 10.743 -14.366 1.00 20.42 C ATOM 313 CG LYS A 20 -19.756 11.400 -12.997 1.00 43.53 C ATOM 314 CD LYS A 20 -18.945 10.617 -11.979 1.00 3.01 C ATOM 315 CE LYS A 20 -18.300 11.537 -10.953 1.00 63.24 C ATOM 316 NZ LYS A 20 -16.813 11.472 -11.008 1.00 40.51 N ATOM 0 H LYS A 20 -20.193 8.656 -12.908 1.00 5.12 H new ATOM 0 HA LYS A 20 -21.765 10.260 -14.811 1.00 24.15 H new ATOM 0 HB2 LYS A 20 -18.756 10.244 -14.493 1.00 20.42 H new ATOM 0 HB3 LYS A 20 -19.779 11.516 -15.132 1.00 20.42 H new ATOM 0 HG2 LYS A 20 -19.368 12.416 -13.069 1.00 43.53 H new ATOM 0 HG3 LYS A 20 -20.789 11.477 -12.659 1.00 43.53 H new ATOM 0 HD2 LYS A 20 -19.591 9.900 -11.472 1.00 3.01 H new ATOM 0 HD3 LYS A 20 -18.173 10.043 -12.491 1.00 3.01 H new ATOM 0 HE2 LYS A 20 -18.626 12.562 -11.129 1.00 63.24 H new ATOM 0 HE3 LYS A 20 -18.639 11.262 -9.954 1.00 63.24 H new ATOM 0 HZ1 LYS A 20 -16.411 12.113 -10.294 1.00 40.51 H new ATOM 0 HZ2 LYS A 20 -16.501 10.499 -10.815 1.00 40.51 H new ATOM 0 HZ3 LYS A 20 -16.488 11.759 -11.953 1.00 40.51 H new ATOM 330 N MET A 21 -19.802 7.735 -15.507 1.00 14.21 N ATOM 331 CA MET A 21 -19.418 6.797 -16.554 1.00 64.55 C ATOM 332 C MET A 21 -20.649 6.194 -17.224 1.00 2.22 C ATOM 333 O MET A 21 -20.968 6.519 -18.368 1.00 10.04 O ATOM 334 CB MET A 21 -18.542 5.684 -15.975 1.00 62.23 C ATOM 335 CG MET A 21 -18.375 4.494 -16.907 1.00 52.41 C ATOM 336 SD MET A 21 -17.381 3.177 -16.181 1.00 33.03 S ATOM 337 CE MET A 21 -16.955 2.230 -17.640 1.00 53.33 C ATOM 0 H MET A 21 -19.491 7.474 -14.571 1.00 14.21 H new ATOM 0 HA MET A 21 -18.849 7.344 -17.306 1.00 64.55 H new ATOM 0 HB2 MET A 21 -17.559 6.092 -15.740 1.00 62.23 H new ATOM 0 HB3 MET A 21 -18.977 5.341 -15.036 1.00 62.23 H new ATOM 0 HG2 MET A 21 -19.358 4.101 -17.167 1.00 52.41 H new ATOM 0 HG3 MET A 21 -17.909 4.827 -17.834 1.00 52.41 H new ATOM 0 HE1 MET A 21 -16.339 1.378 -17.354 1.00 53.33 H new ATOM 0 HE2 MET A 21 -17.866 1.874 -18.121 1.00 53.33 H new ATOM 0 HE3 MET A 21 -16.401 2.861 -18.335 1.00 53.33 H new ATOM 347 N LYS A 22 -21.337 5.315 -16.504 1.00 72.40 N ATOM 348 CA LYS A 22 -22.534 4.667 -17.027 1.00 73.11 C ATOM 349 C LYS A 22 -23.512 5.698 -17.583 1.00 23.41 C ATOM 350 O LYS A 22 -24.290 5.403 -18.489 1.00 62.01 O ATOM 351 CB LYS A 22 -23.214 3.843 -15.931 1.00 2.32 C ATOM 352 CG LYS A 22 -23.958 2.628 -16.456 1.00 70.11 C ATOM 353 CD LYS A 22 -23.015 1.465 -16.714 1.00 22.11 C ATOM 354 CE LYS A 22 -23.466 0.635 -17.906 1.00 30.11 C ATOM 355 NZ LYS A 22 -22.824 1.087 -19.171 1.00 62.53 N ATOM 0 H LYS A 22 -21.086 5.035 -15.556 1.00 72.40 H new ATOM 0 HA LYS A 22 -22.232 4.003 -17.837 1.00 73.11 H new ATOM 0 HB2 LYS A 22 -22.461 3.516 -15.214 1.00 2.32 H new ATOM 0 HB3 LYS A 22 -23.913 4.481 -15.390 1.00 2.32 H new ATOM 0 HG2 LYS A 22 -24.719 2.327 -15.736 1.00 70.11 H new ATOM 0 HG3 LYS A 22 -24.477 2.889 -17.379 1.00 70.11 H new ATOM 0 HD2 LYS A 22 -22.009 1.844 -16.893 1.00 22.11 H new ATOM 0 HD3 LYS A 22 -22.964 0.833 -15.827 1.00 22.11 H new ATOM 0 HE2 LYS A 22 -23.225 -0.413 -17.731 1.00 30.11 H new ATOM 0 HE3 LYS A 22 -24.550 0.700 -18.005 1.00 30.11 H new ATOM 0 HZ1 LYS A 22 -23.157 0.497 -19.960 1.00 62.53 H new ATOM 0 HZ2 LYS A 22 -23.075 2.080 -19.352 1.00 62.53 H new ATOM 0 HZ3 LYS A 22 -21.791 1.001 -19.086 1.00 62.53 H new ATOM 369 N ASN A 23 -23.465 6.907 -17.034 1.00 44.35 N ATOM 370 CA ASN A 23 -24.346 7.982 -17.477 1.00 22.12 C ATOM 371 C ASN A 23 -23.929 8.496 -18.851 1.00 40.23 C ATOM 372 O ASN A 23 -24.738 8.547 -19.778 1.00 1.52 O ATOM 373 CB ASN A 23 -24.333 9.130 -16.465 1.00 25.51 C ATOM 374 CG ASN A 23 -25.402 10.166 -16.752 1.00 64.02 C ATOM 375 OD1 ASN A 23 -25.485 10.697 -17.860 1.00 14.03 O ATOM 376 ND2 ASN A 23 -26.225 10.459 -15.753 1.00 34.23 N ATOM 0 H ASN A 23 -22.827 7.167 -16.282 1.00 44.35 H new ATOM 0 HA ASN A 23 -25.357 7.582 -17.550 1.00 22.12 H new ATOM 0 HB2 ASN A 23 -24.480 8.728 -15.462 1.00 25.51 H new ATOM 0 HB3 ASN A 23 -23.354 9.609 -16.476 1.00 25.51 H new ATOM 0 HD21 ASN A 23 -26.964 11.149 -15.887 1.00 34.23 H new ATOM 0 HD22 ASN A 23 -26.119 9.994 -14.852 1.00 34.23 H new ATOM 383 N SER A 24 -22.661 8.875 -18.976 1.00 11.52 N ATOM 384 CA SER A 24 -22.137 9.389 -20.236 1.00 20.20 C ATOM 385 C SER A 24 -22.301 8.361 -21.351 1.00 60.05 C ATOM 386 O SER A 24 -22.585 8.712 -22.496 1.00 5.15 O ATOM 387 CB SER A 24 -20.661 9.763 -20.084 1.00 72.34 C ATOM 388 OG SER A 24 -20.136 10.268 -21.299 1.00 41.45 O ATOM 0 H SER A 24 -21.978 8.836 -18.220 1.00 11.52 H new ATOM 0 HA SER A 24 -22.705 10.281 -20.501 1.00 20.20 H new ATOM 0 HB2 SER A 24 -20.551 10.510 -19.298 1.00 72.34 H new ATOM 0 HB3 SER A 24 -20.091 8.887 -19.774 1.00 72.34 H new ATOM 0 HG SER A 24 -19.192 10.501 -21.176 1.00 41.45 H new