USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 184 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 13 ASN : amide:sc= -1.61! C(o=-1.6!,f=-2.8!) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -68:sc= 0.0727 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0104) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.035 -0.145 -0.036 1.00 44.45 N ATOM 2 CA GLY A 1 1.804 -0.093 -1.266 1.00 71.14 C ATOM 3 C GLY A 1 2.083 1.327 -1.717 1.00 12.23 C ATOM 4 O GLY A 1 1.762 1.702 -2.845 1.00 63.42 O ATOM 0 H1 GLY A 1 0.871 -1.137 0.229 1.00 44.45 H new ATOM 0 H2 GLY A 1 1.561 0.334 0.723 1.00 44.45 H new ATOM 0 H3 GLY A 1 0.121 0.331 -0.178 1.00 44.45 H new ATOM 0 HA2 GLY A 1 2.749 -0.617 -1.122 1.00 71.14 H new ATOM 0 HA3 GLY A 1 1.263 -0.621 -2.052 1.00 71.14 H new ATOM 8 N ILE A 2 2.680 2.120 -0.833 1.00 75.01 N ATOM 9 CA ILE A 2 3.000 3.507 -1.146 1.00 64.12 C ATOM 10 C ILE A 2 3.748 3.613 -2.471 1.00 75.43 C ATOM 11 O ILE A 2 3.174 3.998 -3.491 1.00 22.54 O ATOM 12 CB ILE A 2 3.852 4.152 -0.037 1.00 31.02 C ATOM 13 CG1 ILE A 2 4.739 3.100 0.633 1.00 75.14 C ATOM 14 CG2 ILE A 2 2.958 4.830 0.990 1.00 13.34 C ATOM 15 CD1 ILE A 2 6.160 3.564 0.860 1.00 62.22 C ATOM 0 H ILE A 2 2.952 1.826 0.105 1.00 75.01 H new ATOM 0 HA ILE A 2 2.052 4.040 -1.222 1.00 64.12 H new ATOM 0 HB ILE A 2 4.495 4.908 -0.487 1.00 31.02 H new ATOM 0 HG12 ILE A 2 4.299 2.822 1.591 1.00 75.14 H new ATOM 0 HG13 ILE A 2 4.753 2.202 0.016 1.00 75.14 H new ATOM 0 HG21 ILE A 2 3.574 5.281 1.768 1.00 13.34 H new ATOM 0 HG22 ILE A 2 2.365 5.604 0.502 1.00 13.34 H new ATOM 0 HG23 ILE A 2 2.293 4.091 1.437 1.00 13.34 H new ATOM 0 HD11 ILE A 2 6.731 2.768 1.338 1.00 62.22 H new ATOM 0 HD12 ILE A 2 6.618 3.815 -0.097 1.00 62.22 H new ATOM 0 HD13 ILE A 2 6.157 4.444 1.503 1.00 62.22 H new ATOM 27 N PHE A 3 5.030 3.267 -2.450 1.00 64.32 N ATOM 28 CA PHE A 3 5.857 3.322 -3.650 1.00 71.34 C ATOM 29 C PHE A 3 5.293 2.416 -4.741 1.00 52.02 C ATOM 30 O PHE A 3 5.664 2.528 -5.909 1.00 51.15 O ATOM 31 CB PHE A 3 7.295 2.912 -3.324 1.00 74.24 C ATOM 32 CG PHE A 3 7.389 1.662 -2.496 1.00 54.24 C ATOM 33 CD1 PHE A 3 6.967 0.444 -3.006 1.00 4.53 C ATOM 34 CD2 PHE A 3 7.898 1.705 -1.208 1.00 53.54 C ATOM 35 CE1 PHE A 3 7.053 -0.707 -2.247 1.00 32.55 C ATOM 36 CE2 PHE A 3 7.986 0.557 -0.445 1.00 31.12 C ATOM 37 CZ PHE A 3 7.562 -0.651 -0.964 1.00 11.21 C ATOM 0 H PHE A 3 5.520 2.945 -1.615 1.00 64.32 H new ATOM 0 HA PHE A 3 5.854 4.349 -4.016 1.00 71.34 H new ATOM 0 HB2 PHE A 3 7.842 2.763 -4.255 1.00 74.24 H new ATOM 0 HB3 PHE A 3 7.785 3.728 -2.793 1.00 74.24 H new ATOM 0 HD1 PHE A 3 6.567 0.394 -4.008 1.00 4.53 H new ATOM 0 HD2 PHE A 3 8.230 2.647 -0.796 1.00 53.54 H new ATOM 0 HE1 PHE A 3 6.722 -1.650 -2.656 1.00 32.55 H new ATOM 0 HE2 PHE A 3 8.386 0.604 0.557 1.00 31.12 H new ATOM 0 HZ PHE A 3 7.628 -1.549 -0.368 1.00 11.21 H new ATOM 47 N SER A 4 4.394 1.518 -4.350 1.00 51.23 N ATOM 48 CA SER A 4 3.781 0.590 -5.293 1.00 21.40 C ATOM 49 C SER A 4 2.463 1.145 -5.824 1.00 44.52 C ATOM 50 O SER A 4 1.777 0.499 -6.616 1.00 32.24 O ATOM 51 CB SER A 4 3.543 -0.766 -4.625 1.00 5.13 C ATOM 52 OG SER A 4 3.835 -0.710 -3.239 1.00 40.51 O ATOM 0 H SER A 4 4.074 1.414 -3.387 1.00 51.23 H new ATOM 0 HA SER A 4 4.465 0.460 -6.132 1.00 21.40 H new ATOM 0 HB2 SER A 4 2.506 -1.069 -4.769 1.00 5.13 H new ATOM 0 HB3 SER A 4 4.166 -1.524 -5.101 1.00 5.13 H new ATOM 0 HG SER A 4 4.799 -0.589 -3.112 1.00 40.51 H new ATOM 58 N LYS A 5 2.116 2.350 -5.383 1.00 32.40 N ATOM 59 CA LYS A 5 0.882 2.996 -5.813 1.00 74.22 C ATOM 60 C LYS A 5 0.737 2.937 -7.331 1.00 0.35 C ATOM 61 O LYS A 5 -0.338 2.634 -7.851 1.00 4.42 O ATOM 62 CB LYS A 5 0.854 4.452 -5.343 1.00 54.04 C ATOM 63 CG LYS A 5 2.073 5.252 -5.769 1.00 33.14 C ATOM 64 CD LYS A 5 1.846 5.948 -7.100 1.00 65.33 C ATOM 65 CE LYS A 5 2.113 7.442 -7.001 1.00 22.11 C ATOM 66 NZ LYS A 5 2.343 8.054 -8.339 1.00 2.43 N ATOM 0 H LYS A 5 2.673 2.899 -4.728 1.00 32.40 H new ATOM 0 HA LYS A 5 0.045 2.460 -5.365 1.00 74.22 H new ATOM 0 HB2 LYS A 5 -0.042 4.934 -5.734 1.00 54.04 H new ATOM 0 HB3 LYS A 5 0.778 4.473 -4.256 1.00 54.04 H new ATOM 0 HG2 LYS A 5 2.308 5.993 -5.005 1.00 33.14 H new ATOM 0 HG3 LYS A 5 2.935 4.590 -5.846 1.00 33.14 H new ATOM 0 HD2 LYS A 5 2.498 5.510 -7.856 1.00 65.33 H new ATOM 0 HD3 LYS A 5 0.820 5.782 -7.428 1.00 65.33 H new ATOM 0 HE2 LYS A 5 1.267 7.931 -6.519 1.00 22.11 H new ATOM 0 HE3 LYS A 5 2.984 7.614 -6.368 1.00 22.11 H new ATOM 0 HZ1 LYS A 5 2.521 9.073 -8.229 1.00 2.43 H new ATOM 0 HZ2 LYS A 5 3.166 7.605 -8.789 1.00 2.43 H new ATOM 0 HZ3 LYS A 5 1.502 7.912 -8.935 1.00 2.43 H new ATOM 80 N LEU A 6 1.825 3.227 -8.035 1.00 40.34 N ATOM 81 CA LEU A 6 1.820 3.206 -9.494 1.00 52.01 C ATOM 82 C LEU A 6 1.805 1.773 -10.018 1.00 0.53 C ATOM 83 O LEU A 6 1.326 1.510 -11.120 1.00 41.13 O ATOM 84 CB LEU A 6 3.042 3.948 -10.039 1.00 33.31 C ATOM 85 CG LEU A 6 4.402 3.448 -9.552 1.00 3.21 C ATOM 86 CD1 LEU A 6 4.822 2.206 -10.322 1.00 72.21 C ATOM 87 CD2 LEU A 6 5.452 4.542 -9.688 1.00 32.22 C ATOM 0 H LEU A 6 2.722 3.479 -7.620 1.00 40.34 H new ATOM 0 HA LEU A 6 0.915 3.708 -9.837 1.00 52.01 H new ATOM 0 HB2 LEU A 6 3.023 3.888 -11.127 1.00 33.31 H new ATOM 0 HB3 LEU A 6 2.949 5.002 -9.776 1.00 33.31 H new ATOM 0 HG LEU A 6 4.314 3.184 -8.498 1.00 3.21 H new ATOM 0 HD11 LEU A 6 5.792 1.865 -9.961 1.00 72.21 H new ATOM 0 HD12 LEU A 6 4.083 1.419 -10.174 1.00 72.21 H new ATOM 0 HD13 LEU A 6 4.892 2.443 -11.384 1.00 72.21 H new ATOM 0 HD21 LEU A 6 6.414 4.169 -9.337 1.00 32.22 H new ATOM 0 HD22 LEU A 6 5.537 4.837 -10.734 1.00 32.22 H new ATOM 0 HD23 LEU A 6 5.158 5.405 -9.091 1.00 32.22 H new ATOM 99 N ALA A 7 2.331 0.851 -9.218 1.00 41.33 N ATOM 100 CA ALA A 7 2.374 -0.555 -9.599 1.00 65.02 C ATOM 101 C ALA A 7 0.997 -1.198 -9.483 1.00 34.01 C ATOM 102 O ALA A 7 0.598 -1.993 -10.333 1.00 40.22 O ATOM 103 CB ALA A 7 3.383 -1.304 -8.740 1.00 54.40 C ATOM 0 H ALA A 7 2.733 1.053 -8.303 1.00 41.33 H new ATOM 0 HA ALA A 7 2.686 -0.614 -10.642 1.00 65.02 H new ATOM 0 HB1 ALA A 7 3.405 -2.353 -9.035 1.00 54.40 H new ATOM 0 HB2 ALA A 7 4.372 -0.868 -8.877 1.00 54.40 H new ATOM 0 HB3 ALA A 7 3.095 -1.228 -7.691 1.00 54.40 H new ATOM 109 N GLY A 8 0.273 -0.849 -8.423 1.00 40.04 N ATOM 110 CA GLY A 8 -1.052 -1.402 -8.215 1.00 73.42 C ATOM 111 C GLY A 8 -2.114 -0.687 -9.027 1.00 45.22 C ATOM 112 O GLY A 8 -3.196 -1.225 -9.261 1.00 64.43 O ATOM 0 H GLY A 8 0.581 -0.193 -7.705 1.00 40.04 H new ATOM 0 HA2 GLY A 8 -1.047 -2.459 -8.481 1.00 73.42 H new ATOM 0 HA3 GLY A 8 -1.306 -1.341 -7.157 1.00 73.42 H new ATOM 116 N LYS A 9 -1.805 0.532 -9.457 1.00 73.14 N ATOM 117 CA LYS A 9 -2.740 1.324 -10.248 1.00 11.13 C ATOM 118 C LYS A 9 -2.713 0.897 -11.712 1.00 31.12 C ATOM 119 O LYS A 9 -3.757 0.776 -12.353 1.00 62.44 O ATOM 120 CB LYS A 9 -2.403 2.812 -10.133 1.00 50.54 C ATOM 121 CG LYS A 9 -3.099 3.675 -11.172 1.00 11.23 C ATOM 122 CD LYS A 9 -4.570 3.315 -11.301 1.00 3.23 C ATOM 123 CE LYS A 9 -5.449 4.556 -11.309 1.00 2.54 C ATOM 124 NZ LYS A 9 -6.890 4.216 -11.155 1.00 53.10 N ATOM 0 H LYS A 9 -0.914 0.993 -9.271 1.00 73.14 H new ATOM 0 HA LYS A 9 -3.743 1.153 -9.857 1.00 11.13 H new ATOM 0 HB2 LYS A 9 -2.678 3.163 -9.138 1.00 50.54 H new ATOM 0 HB3 LYS A 9 -1.325 2.940 -10.229 1.00 50.54 H new ATOM 0 HG2 LYS A 9 -3.003 4.725 -10.897 1.00 11.23 H new ATOM 0 HG3 LYS A 9 -2.607 3.552 -12.137 1.00 11.23 H new ATOM 0 HD2 LYS A 9 -4.728 2.750 -12.220 1.00 3.23 H new ATOM 0 HD3 LYS A 9 -4.861 2.667 -10.474 1.00 3.23 H new ATOM 0 HE2 LYS A 9 -5.145 5.222 -10.501 1.00 2.54 H new ATOM 0 HE3 LYS A 9 -5.302 5.099 -12.242 1.00 2.54 H new ATOM 0 HZ1 LYS A 9 -7.459 5.086 -11.199 1.00 53.10 H new ATOM 0 HZ2 LYS A 9 -7.179 3.574 -11.920 1.00 53.10 H new ATOM 0 HZ3 LYS A 9 -7.041 3.750 -10.237 1.00 53.10 H new ATOM 138 N LYS A 10 -1.513 0.668 -12.235 1.00 11.44 N ATOM 139 CA LYS A 10 -1.349 0.252 -13.622 1.00 73.32 C ATOM 140 C LYS A 10 -2.045 -1.082 -13.876 1.00 11.14 C ATOM 141 O LYS A 10 -2.826 -1.216 -14.818 1.00 52.41 O ATOM 142 CB LYS A 10 0.137 0.138 -13.970 1.00 73.01 C ATOM 143 CG LYS A 10 0.409 -0.700 -15.207 1.00 63.11 C ATOM 144 CD LYS A 10 -0.392 -0.209 -16.401 1.00 41.11 C ATOM 145 CE LYS A 10 0.500 0.034 -17.609 1.00 71.31 C ATOM 146 NZ LYS A 10 0.031 1.190 -18.421 1.00 50.44 N ATOM 0 H LYS A 10 -0.639 0.764 -11.718 1.00 11.44 H new ATOM 0 HA LYS A 10 -1.808 1.009 -14.258 1.00 73.32 H new ATOM 0 HB2 LYS A 10 0.544 1.138 -14.122 1.00 73.01 H new ATOM 0 HB3 LYS A 10 0.668 -0.297 -13.123 1.00 73.01 H new ATOM 0 HG2 LYS A 10 1.473 -0.667 -15.443 1.00 63.11 H new ATOM 0 HG3 LYS A 10 0.160 -1.741 -15.004 1.00 63.11 H new ATOM 0 HD2 LYS A 10 -1.157 -0.943 -16.654 1.00 41.11 H new ATOM 0 HD3 LYS A 10 -0.910 0.713 -16.138 1.00 41.11 H new ATOM 0 HE2 LYS A 10 1.522 0.215 -17.275 1.00 71.31 H new ATOM 0 HE3 LYS A 10 0.522 -0.861 -18.230 1.00 71.31 H new ATOM 0 HZ1 LYS A 10 0.665 1.323 -19.235 1.00 50.44 H new ATOM 0 HZ2 LYS A 10 -0.935 1.007 -18.761 1.00 50.44 H new ATOM 0 HZ3 LYS A 10 0.034 2.050 -17.836 1.00 50.44 H new ATOM 160 N ILE A 11 -1.758 -2.064 -13.028 1.00 64.35 N ATOM 161 CA ILE A 11 -2.358 -3.386 -13.160 1.00 51.11 C ATOM 162 C ILE A 11 -3.881 -3.299 -13.173 1.00 25.24 C ATOM 163 O ILE A 11 -4.555 -4.110 -13.808 1.00 23.54 O ATOM 164 CB ILE A 11 -1.918 -4.321 -12.018 1.00 1.41 C ATOM 165 CG1 ILE A 11 -2.452 -3.810 -10.678 1.00 24.53 C ATOM 166 CG2 ILE A 11 -0.401 -4.434 -11.982 1.00 32.45 C ATOM 167 CD1 ILE A 11 -3.663 -4.568 -10.182 1.00 73.20 C ATOM 0 H ILE A 11 -1.114 -1.969 -12.243 1.00 64.35 H new ATOM 0 HA ILE A 11 -2.011 -3.797 -14.108 1.00 51.11 H new ATOM 0 HB ILE A 11 -2.333 -5.313 -12.199 1.00 1.41 H new ATOM 0 HG12 ILE A 11 -1.661 -3.877 -9.931 1.00 24.53 H new ATOM 0 HG13 ILE A 11 -2.709 -2.755 -10.777 1.00 24.53 H new ATOM 0 HG21 ILE A 11 -0.105 -5.098 -11.170 1.00 32.45 H new ATOM 0 HG22 ILE A 11 -0.044 -4.838 -12.929 1.00 32.45 H new ATOM 0 HG23 ILE A 11 0.034 -3.447 -11.821 1.00 32.45 H new ATOM 0 HD11 ILE A 11 -3.987 -4.152 -9.228 1.00 73.20 H new ATOM 0 HD12 ILE A 11 -4.470 -4.480 -10.909 1.00 73.20 H new ATOM 0 HD13 ILE A 11 -3.406 -5.619 -10.051 1.00 73.20 H new ATOM 179 N LYS A 12 -4.417 -2.309 -12.468 1.00 40.52 N ATOM 180 CA LYS A 12 -5.860 -2.112 -12.400 1.00 11.14 C ATOM 181 C LYS A 12 -6.330 -1.148 -13.485 1.00 31.52 C ATOM 182 O LYS A 12 -7.525 -1.037 -13.753 1.00 54.23 O ATOM 183 CB LYS A 12 -6.258 -1.578 -11.022 1.00 21.13 C ATOM 184 CG LYS A 12 -7.737 -1.733 -10.713 1.00 51.12 C ATOM 185 CD LYS A 12 -8.519 -0.485 -11.089 1.00 63.31 C ATOM 186 CE LYS A 12 -8.931 0.306 -9.857 1.00 53.14 C ATOM 187 NZ LYS A 12 -9.731 1.510 -10.214 1.00 54.32 N ATOM 0 H LYS A 12 -3.873 -1.630 -11.935 1.00 40.52 H new ATOM 0 HA LYS A 12 -6.341 -3.077 -12.563 1.00 11.14 H new ATOM 0 HB2 LYS A 12 -5.680 -2.099 -10.259 1.00 21.13 H new ATOM 0 HB3 LYS A 12 -5.991 -0.523 -10.960 1.00 21.13 H new ATOM 0 HG2 LYS A 12 -8.135 -2.590 -11.256 1.00 51.12 H new ATOM 0 HG3 LYS A 12 -7.868 -1.939 -9.651 1.00 51.12 H new ATOM 0 HD2 LYS A 12 -7.912 0.144 -11.740 1.00 63.31 H new ATOM 0 HD3 LYS A 12 -9.407 -0.767 -11.655 1.00 63.31 H new ATOM 0 HE2 LYS A 12 -9.513 -0.333 -9.193 1.00 53.14 H new ATOM 0 HE3 LYS A 12 -8.041 0.611 -9.307 1.00 53.14 H new ATOM 0 HZ1 LYS A 12 -9.820 2.127 -9.382 1.00 54.32 H new ATOM 0 HZ2 LYS A 12 -9.255 2.028 -10.980 1.00 54.32 H new ATOM 0 HZ3 LYS A 12 -10.677 1.217 -10.530 1.00 54.32 H new ATOM 201 N ASN A 13 -5.381 -0.456 -14.106 1.00 52.32 N ATOM 202 CA ASN A 13 -5.699 0.498 -15.163 1.00 62.42 C ATOM 203 C ASN A 13 -6.561 -0.152 -16.241 1.00 31.41 C ATOM 204 O ASN A 13 -7.293 0.529 -16.961 1.00 20.54 O ATOM 205 CB ASN A 13 -4.414 1.048 -15.785 1.00 61.13 C ATOM 206 CG ASN A 13 -4.680 2.192 -16.744 1.00 42.32 C ATOM 207 OD1 ASN A 13 -4.717 3.356 -16.344 1.00 43.03 O ATOM 208 ND2 ASN A 13 -4.867 1.866 -18.018 1.00 20.43 N ATOM 0 H ASN A 13 -4.386 -0.537 -13.896 1.00 52.32 H new ATOM 0 HA ASN A 13 -6.261 1.320 -14.720 1.00 62.42 H new ATOM 0 HB2 ASN A 13 -3.747 1.389 -14.993 1.00 61.13 H new ATOM 0 HB3 ASN A 13 -3.898 0.247 -16.314 1.00 61.13 H new ATOM 0 HD21 ASN A 13 -5.050 2.594 -18.709 1.00 20.43 H new ATOM 0 HD22 ASN A 13 -4.828 0.888 -18.305 1.00 20.43 H new ATOM 215 N LEU A 14 -6.470 -1.474 -16.346 1.00 52.54 N ATOM 216 CA LEU A 14 -7.242 -2.217 -17.336 1.00 34.12 C ATOM 217 C LEU A 14 -8.738 -2.097 -17.062 1.00 11.23 C ATOM 218 O LEU A 14 -9.544 -1.995 -17.988 1.00 3.41 O ATOM 219 CB LEU A 14 -6.829 -3.690 -17.333 1.00 4.30 C ATOM 220 CG LEU A 14 -7.540 -4.589 -18.344 1.00 54.24 C ATOM 221 CD1 LEU A 14 -7.621 -3.906 -19.701 1.00 72.51 C ATOM 222 CD2 LEU A 14 -6.828 -5.929 -18.461 1.00 12.42 C ATOM 0 H LEU A 14 -5.870 -2.052 -15.758 1.00 52.54 H new ATOM 0 HA LEU A 14 -7.035 -1.789 -18.317 1.00 34.12 H new ATOM 0 HB2 LEU A 14 -5.756 -3.746 -17.519 1.00 4.30 H new ATOM 0 HB3 LEU A 14 -7.001 -4.093 -16.335 1.00 4.30 H new ATOM 0 HG LEU A 14 -8.555 -4.770 -17.989 1.00 54.24 H new ATOM 0 HD11 LEU A 14 -8.130 -4.561 -20.408 1.00 72.51 H new ATOM 0 HD12 LEU A 14 -8.176 -2.973 -19.606 1.00 72.51 H new ATOM 0 HD13 LEU A 14 -6.615 -3.694 -20.062 1.00 72.51 H new ATOM 0 HD21 LEU A 14 -7.349 -6.556 -19.185 1.00 12.42 H new ATOM 0 HD22 LEU A 14 -5.802 -5.768 -18.792 1.00 12.42 H new ATOM 0 HD23 LEU A 14 -6.823 -6.424 -17.490 1.00 12.42 H new ATOM 234 N LEU A 15 -9.103 -2.108 -15.784 1.00 42.44 N ATOM 235 CA LEU A 15 -10.502 -1.997 -15.387 1.00 72.34 C ATOM 236 C LEU A 15 -11.084 -0.652 -15.810 1.00 3.02 C ATOM 237 O LEU A 15 -12.132 -0.592 -16.453 1.00 32.42 O ATOM 238 CB LEU A 15 -10.639 -2.172 -13.874 1.00 23.21 C ATOM 239 CG LEU A 15 -11.981 -1.761 -13.269 1.00 55.21 C ATOM 240 CD1 LEU A 15 -12.291 -2.598 -12.038 1.00 34.11 C ATOM 241 CD2 LEU A 15 -11.978 -0.279 -12.922 1.00 34.22 C ATOM 0 H LEU A 15 -8.449 -2.193 -15.006 1.00 42.44 H new ATOM 0 HA LEU A 15 -11.060 -2.787 -15.890 1.00 72.34 H new ATOM 0 HB2 LEU A 15 -10.460 -3.220 -13.632 1.00 23.21 H new ATOM 0 HB3 LEU A 15 -9.852 -1.594 -13.389 1.00 23.21 H new ATOM 0 HG LEU A 15 -12.761 -1.939 -14.009 1.00 55.21 H new ATOM 0 HD11 LEU A 15 -13.250 -2.291 -11.621 1.00 34.11 H new ATOM 0 HD12 LEU A 15 -12.337 -3.651 -12.316 1.00 34.11 H new ATOM 0 HD13 LEU A 15 -11.509 -2.453 -11.293 1.00 34.11 H new ATOM 0 HD21 LEU A 15 -12.941 -0.004 -12.492 1.00 34.22 H new ATOM 0 HD22 LEU A 15 -11.187 -0.076 -12.200 1.00 34.22 H new ATOM 0 HD23 LEU A 15 -11.803 0.306 -13.825 1.00 34.22 H new ATOM 253 N ILE A 16 -10.395 0.425 -15.446 1.00 73.30 N ATOM 254 CA ILE A 16 -10.842 1.769 -15.790 1.00 60.24 C ATOM 255 C ILE A 16 -10.808 1.990 -17.299 1.00 20.22 C ATOM 256 O ILE A 16 -11.491 2.869 -17.823 1.00 51.32 O ATOM 257 CB ILE A 16 -9.976 2.843 -15.106 1.00 23.51 C ATOM 258 CG1 ILE A 16 -8.528 2.748 -15.593 1.00 33.23 C ATOM 259 CG2 ILE A 16 -10.043 2.692 -13.593 1.00 65.04 C ATOM 260 CD1 ILE A 16 -7.651 3.878 -15.102 1.00 64.11 C ATOM 0 H ILE A 16 -9.526 0.393 -14.913 1.00 73.30 H new ATOM 0 HA ILE A 16 -11.868 1.861 -15.434 1.00 60.24 H new ATOM 0 HB ILE A 16 -10.365 3.826 -15.371 1.00 23.51 H new ATOM 0 HG12 ILE A 16 -8.104 1.800 -15.263 1.00 33.23 H new ATOM 0 HG13 ILE A 16 -8.519 2.739 -16.683 1.00 33.23 H new ATOM 0 HG21 ILE A 16 -9.426 3.458 -13.123 1.00 65.04 H new ATOM 0 HG22 ILE A 16 -11.075 2.804 -13.262 1.00 65.04 H new ATOM 0 HG23 ILE A 16 -9.676 1.706 -13.309 1.00 65.04 H new ATOM 0 HD11 ILE A 16 -6.639 3.746 -15.485 1.00 64.11 H new ATOM 0 HD12 ILE A 16 -8.052 4.829 -15.454 1.00 64.11 H new ATOM 0 HD13 ILE A 16 -7.629 3.875 -14.012 1.00 64.11 H new ATOM 272 N SER A 17 -10.009 1.184 -17.992 1.00 14.14 N ATOM 273 CA SER A 17 -9.884 1.293 -19.440 1.00 75.44 C ATOM 274 C SER A 17 -10.960 0.468 -20.142 1.00 3.04 C ATOM 275 O SER A 17 -11.468 0.855 -21.193 1.00 10.42 O ATOM 276 CB SER A 17 -8.497 0.830 -19.890 1.00 11.31 C ATOM 277 OG SER A 17 -7.614 1.930 -20.030 1.00 61.43 O ATOM 0 H SER A 17 -9.439 0.449 -17.574 1.00 14.14 H new ATOM 0 HA SER A 17 -10.016 2.340 -19.713 1.00 75.44 H new ATOM 0 HB2 SER A 17 -8.092 0.124 -19.164 1.00 11.31 H new ATOM 0 HB3 SER A 17 -8.577 0.300 -20.839 1.00 11.31 H new ATOM 0 HG SER A 17 -6.734 1.608 -20.317 1.00 61.43 H new ATOM 283 N GLY A 18 -11.301 -0.673 -19.550 1.00 53.04 N ATOM 284 CA GLY A 18 -12.314 -1.535 -20.131 1.00 64.43 C ATOM 285 C GLY A 18 -13.705 -1.226 -19.614 1.00 64.33 C ATOM 286 O GLY A 18 -14.690 -1.802 -20.078 1.00 63.41 O ATOM 0 H GLY A 18 -10.894 -1.015 -18.679 1.00 53.04 H new ATOM 0 HA2 GLY A 18 -12.300 -1.426 -21.215 1.00 64.43 H new ATOM 0 HA3 GLY A 18 -12.071 -2.575 -19.912 1.00 64.43 H new ATOM 290 N LEU A 19 -13.787 -0.316 -18.650 1.00 60.13 N ATOM 291 CA LEU A 19 -15.068 0.068 -18.068 1.00 33.31 C ATOM 292 C LEU A 19 -15.491 1.453 -18.547 1.00 73.44 C ATOM 293 O LEU A 19 -16.628 1.653 -18.976 1.00 11.14 O ATOM 294 CB LEU A 19 -14.983 0.048 -16.541 1.00 1.33 C ATOM 295 CG LEU A 19 -16.209 0.573 -15.793 1.00 53.23 C ATOM 296 CD1 LEU A 19 -17.328 -0.457 -15.812 1.00 65.33 C ATOM 297 CD2 LEU A 19 -15.845 0.941 -14.362 1.00 63.13 C ATOM 0 H LEU A 19 -12.982 0.170 -18.255 1.00 60.13 H new ATOM 0 HA LEU A 19 -15.818 -0.653 -18.394 1.00 33.31 H new ATOM 0 HB2 LEU A 19 -14.799 -0.978 -16.221 1.00 1.33 H new ATOM 0 HB3 LEU A 19 -14.118 0.637 -16.238 1.00 1.33 H new ATOM 0 HG LEU A 19 -16.561 1.472 -16.299 1.00 53.23 H new ATOM 0 HD11 LEU A 19 -18.192 -0.066 -15.275 1.00 65.33 H new ATOM 0 HD12 LEU A 19 -17.608 -0.671 -16.843 1.00 65.33 H new ATOM 0 HD13 LEU A 19 -16.987 -1.374 -15.331 1.00 65.33 H new ATOM 0 HD21 LEU A 19 -16.730 1.313 -13.846 1.00 63.13 H new ATOM 0 HD22 LEU A 19 -15.466 0.059 -13.845 1.00 63.13 H new ATOM 0 HD23 LEU A 19 -15.078 1.715 -14.369 1.00 63.13 H new ATOM 309 N LYS A 20 -14.568 2.406 -18.475 1.00 33.44 N ATOM 310 CA LYS A 20 -14.843 3.772 -18.904 1.00 61.32 C ATOM 311 C LYS A 20 -15.443 3.791 -20.306 1.00 72.13 C ATOM 312 O LYS A 20 -16.437 4.471 -20.557 1.00 52.11 O ATOM 313 CB LYS A 20 -13.559 4.605 -18.876 1.00 35.21 C ATOM 314 CG LYS A 20 -13.675 5.925 -19.618 1.00 62.23 C ATOM 315 CD LYS A 20 -14.951 6.662 -19.249 1.00 50.44 C ATOM 316 CE LYS A 20 -14.692 8.143 -19.016 1.00 25.23 C ATOM 317 NZ LYS A 20 -15.702 8.745 -18.102 1.00 45.53 N ATOM 0 H LYS A 20 -13.622 2.257 -18.123 1.00 33.44 H new ATOM 0 HA LYS A 20 -15.566 4.205 -18.213 1.00 61.32 H new ATOM 0 HB2 LYS A 20 -13.287 4.803 -17.839 1.00 35.21 H new ATOM 0 HB3 LYS A 20 -12.748 4.022 -19.313 1.00 35.21 H new ATOM 0 HG2 LYS A 20 -12.813 6.550 -19.387 1.00 62.23 H new ATOM 0 HG3 LYS A 20 -13.657 5.742 -20.692 1.00 62.23 H new ATOM 0 HD2 LYS A 20 -15.686 6.541 -20.045 1.00 50.44 H new ATOM 0 HD3 LYS A 20 -15.380 6.221 -18.349 1.00 50.44 H new ATOM 0 HE2 LYS A 20 -13.696 8.276 -18.594 1.00 25.23 H new ATOM 0 HE3 LYS A 20 -14.707 8.669 -19.971 1.00 25.23 H new ATOM 0 HZ1 LYS A 20 -15.491 9.755 -17.968 1.00 45.53 H new ATOM 0 HZ2 LYS A 20 -16.650 8.641 -18.516 1.00 45.53 H new ATOM 0 HZ3 LYS A 20 -15.671 8.260 -17.182 1.00 45.53 H new ATOM 331 N GLY A 21 -14.833 3.038 -21.217 1.00 12.21 N ATOM 332 CA GLY A 21 -15.323 2.982 -22.582 1.00 2.41 C ATOM 333 C GLY A 21 -16.794 2.624 -22.656 1.00 42.31 C ATOM 334 O GLY A 21 -17.388 2.633 -23.734 1.00 40.21 O ATOM 0 H GLY A 21 -14.009 2.466 -21.034 1.00 12.21 H new ATOM 0 HA2 GLY A 21 -15.163 3.947 -23.062 1.00 2.41 H new ATOM 0 HA3 GLY A 21 -14.745 2.247 -23.142 1.00 2.41 H new TER 338 GLY A 21