USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 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= -0.941 X(o=-0.94,f=-1.4!) 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 38:sc= 0.762 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.422 -0.140 0.062 1.00 10.23 N ATOM 2 CA GLY A 1 2.079 -0.054 -1.229 1.00 11.11 C ATOM 3 C GLY A 1 2.243 1.377 -1.702 1.00 23.13 C ATOM 4 O GLY A 1 1.916 1.702 -2.843 1.00 74.33 O ATOM 0 H1 GLY A 1 1.334 -1.138 0.341 1.00 10.23 H new ATOM 0 H2 GLY A 1 1.985 0.370 0.773 1.00 10.23 H new ATOM 0 H3 GLY A 1 0.476 0.287 -0.001 1.00 10.23 H new ATOM 0 HA2 GLY A 1 3.059 -0.527 -1.167 1.00 11.11 H new ATOM 0 HA3 GLY A 1 1.501 -0.613 -1.965 1.00 11.11 H new ATOM 8 N ILE A 2 2.750 2.234 -0.822 1.00 44.33 N ATOM 9 CA ILE A 2 2.957 3.638 -1.156 1.00 74.04 C ATOM 10 C ILE A 2 3.651 3.786 -2.506 1.00 22.41 C ATOM 11 O ILE A 2 3.041 4.210 -3.487 1.00 73.24 O ATOM 12 CB ILE A 2 3.792 4.356 -0.080 1.00 64.13 C ATOM 13 CG1 ILE A 2 4.798 3.388 0.545 1.00 23.55 C ATOM 14 CG2 ILE A 2 2.885 4.949 0.987 1.00 32.53 C ATOM 15 CD1 ILE A 2 6.208 3.933 0.601 1.00 10.11 C ATOM 0 H ILE A 2 3.025 1.981 0.127 1.00 44.33 H new ATOM 0 HA ILE A 2 1.970 4.099 -1.205 1.00 74.04 H new ATOM 0 HB ILE A 2 4.344 5.169 -0.552 1.00 64.13 H new ATOM 0 HG12 ILE A 2 4.472 3.141 1.556 1.00 23.55 H new ATOM 0 HG13 ILE A 2 4.799 2.459 -0.026 1.00 23.55 H new ATOM 0 HG21 ILE A 2 3.491 5.453 1.740 1.00 32.53 H new ATOM 0 HG22 ILE A 2 2.205 5.667 0.528 1.00 32.53 H new ATOM 0 HG23 ILE A 2 2.309 4.153 1.458 1.00 32.53 H new ATOM 0 HD11 ILE A 2 6.866 3.193 1.056 1.00 10.11 H new ATOM 0 HD12 ILE A 2 6.553 4.154 -0.409 1.00 10.11 H new ATOM 0 HD13 ILE A 2 6.222 4.846 1.197 1.00 10.11 H new ATOM 27 N PHE A 3 4.931 3.431 -2.548 1.00 62.13 N ATOM 28 CA PHE A 3 5.710 3.523 -3.778 1.00 34.11 C ATOM 29 C PHE A 3 5.167 2.568 -4.838 1.00 4.14 C ATOM 30 O PHE A 3 5.580 2.611 -5.996 1.00 62.35 O ATOM 31 CB PHE A 3 7.181 3.211 -3.499 1.00 65.14 C ATOM 32 CG PHE A 3 7.385 1.985 -2.656 1.00 1.03 C ATOM 33 CD1 PHE A 3 7.023 0.734 -3.129 1.00 45.11 C ATOM 34 CD2 PHE A 3 7.938 2.084 -1.389 1.00 33.21 C ATOM 35 CE1 PHE A 3 7.210 -0.396 -2.355 1.00 71.14 C ATOM 36 CE2 PHE A 3 8.127 0.957 -0.611 1.00 11.20 C ATOM 37 CZ PHE A 3 7.761 -0.284 -1.094 1.00 64.03 C ATOM 0 H PHE A 3 5.451 3.077 -1.745 1.00 62.13 H new ATOM 0 HA PHE A 3 5.628 4.542 -4.156 1.00 34.11 H new ATOM 0 HB2 PHE A 3 7.703 3.081 -4.447 1.00 65.14 H new ATOM 0 HB3 PHE A 3 7.637 4.066 -2.999 1.00 65.14 H new ATOM 0 HD1 PHE A 3 6.590 0.641 -4.114 1.00 45.11 H new ATOM 0 HD2 PHE A 3 8.224 3.052 -1.005 1.00 33.21 H new ATOM 0 HE1 PHE A 3 6.925 -1.366 -2.736 1.00 71.14 H new ATOM 0 HE2 PHE A 3 8.561 1.047 0.374 1.00 11.20 H new ATOM 0 HZ PHE A 3 7.906 -1.165 -0.486 1.00 64.03 H new ATOM 47 N SER A 4 4.240 1.707 -4.431 1.00 23.12 N ATOM 48 CA SER A 4 3.644 0.738 -5.343 1.00 50.10 C ATOM 49 C SER A 4 2.314 1.251 -5.887 1.00 11.03 C ATOM 50 O SER A 4 1.678 0.603 -6.718 1.00 72.01 O ATOM 51 CB SER A 4 3.435 -0.601 -4.633 1.00 65.14 C ATOM 52 OG SER A 4 4.627 -1.033 -3.998 1.00 55.44 O ATOM 0 H SER A 4 3.885 1.661 -3.476 1.00 23.12 H new ATOM 0 HA SER A 4 4.328 0.595 -6.179 1.00 50.10 H new ATOM 0 HB2 SER A 4 2.640 -0.504 -3.894 1.00 65.14 H new ATOM 0 HB3 SER A 4 3.110 -1.352 -5.354 1.00 65.14 H new ATOM 0 HG SER A 4 5.091 -0.261 -3.612 1.00 55.44 H new ATOM 58 N LYS A 5 1.899 2.420 -5.411 1.00 11.12 N ATOM 59 CA LYS A 5 0.646 3.023 -5.848 1.00 55.31 C ATOM 60 C LYS A 5 0.570 3.079 -7.371 1.00 24.34 C ATOM 61 O LYS A 5 -0.501 2.918 -7.956 1.00 15.12 O ATOM 62 CB LYS A 5 0.504 4.433 -5.268 1.00 63.53 C ATOM 63 CG LYS A 5 1.113 5.514 -6.144 1.00 12.31 C ATOM 64 CD LYS A 5 2.631 5.498 -6.076 1.00 53.21 C ATOM 65 CE LYS A 5 3.158 6.570 -5.135 1.00 10.15 C ATOM 66 NZ LYS A 5 3.203 7.908 -5.787 1.00 12.13 N ATOM 0 H LYS A 5 2.413 2.969 -4.722 1.00 11.12 H new ATOM 0 HA LYS A 5 -0.172 2.402 -5.483 1.00 55.31 H new ATOM 0 HB2 LYS A 5 -0.554 4.651 -5.119 1.00 63.53 H new ATOM 0 HB3 LYS A 5 0.977 4.463 -4.287 1.00 63.53 H new ATOM 0 HG2 LYS A 5 0.793 5.371 -7.176 1.00 12.31 H new ATOM 0 HG3 LYS A 5 0.744 6.490 -5.828 1.00 12.31 H new ATOM 0 HD2 LYS A 5 2.971 4.518 -5.740 1.00 53.21 H new ATOM 0 HD3 LYS A 5 3.043 5.653 -7.073 1.00 53.21 H new ATOM 0 HE2 LYS A 5 2.525 6.619 -4.249 1.00 10.15 H new ATOM 0 HE3 LYS A 5 4.158 6.297 -4.797 1.00 10.15 H new ATOM 0 HZ1 LYS A 5 3.568 8.611 -5.113 1.00 12.13 H new ATOM 0 HZ2 LYS A 5 3.828 7.869 -6.618 1.00 12.13 H new ATOM 0 HZ3 LYS A 5 2.245 8.181 -6.087 1.00 12.13 H new ATOM 80 N LEU A 6 1.714 3.305 -8.007 1.00 3.52 N ATOM 81 CA LEU A 6 1.778 3.380 -9.462 1.00 45.33 C ATOM 82 C LEU A 6 1.805 1.985 -10.079 1.00 11.34 C ATOM 83 O LEU A 6 1.415 1.797 -11.231 1.00 0.44 O ATOM 84 CB LEU A 6 3.016 4.166 -9.898 1.00 42.42 C ATOM 85 CG LEU A 6 4.359 3.640 -9.391 1.00 30.41 C ATOM 86 CD1 LEU A 6 4.802 2.435 -10.206 1.00 63.14 C ATOM 87 CD2 LEU A 6 5.414 4.735 -9.438 1.00 11.31 C ATOM 0 H LEU A 6 2.610 3.439 -7.538 1.00 3.52 H new ATOM 0 HA LEU A 6 0.885 3.896 -9.814 1.00 45.33 H new ATOM 0 HB2 LEU A 6 3.044 4.185 -10.987 1.00 42.42 H new ATOM 0 HB3 LEU A 6 2.903 5.197 -9.564 1.00 42.42 H new ATOM 0 HG LEU A 6 4.236 3.327 -8.354 1.00 30.41 H new ATOM 0 HD11 LEU A 6 5.760 2.074 -9.831 1.00 63.14 H new ATOM 0 HD12 LEU A 6 4.057 1.644 -10.120 1.00 63.14 H new ATOM 0 HD13 LEU A 6 4.907 2.722 -11.252 1.00 63.14 H new ATOM 0 HD21 LEU A 6 6.363 4.342 -9.073 1.00 11.31 H new ATOM 0 HD22 LEU A 6 5.535 5.080 -10.465 1.00 11.31 H new ATOM 0 HD23 LEU A 6 5.101 5.569 -8.809 1.00 11.31 H new ATOM 99 N ALA A 7 2.266 1.010 -9.302 1.00 74.35 N ATOM 100 CA ALA A 7 2.339 -0.369 -9.770 1.00 53.25 C ATOM 101 C ALA A 7 0.977 -1.051 -9.685 1.00 4.44 C ATOM 102 O ALA A 7 0.610 -1.838 -10.556 1.00 4.31 O ATOM 103 CB ALA A 7 3.372 -1.145 -8.967 1.00 14.22 C ATOM 0 H ALA A 7 2.594 1.149 -8.346 1.00 74.35 H new ATOM 0 HA ALA A 7 2.644 -0.356 -10.816 1.00 53.25 H new ATOM 0 HB1 ALA A 7 3.416 -2.173 -9.327 1.00 14.22 H new ATOM 0 HB2 ALA A 7 4.350 -0.678 -9.084 1.00 14.22 H new ATOM 0 HB3 ALA A 7 3.092 -1.141 -7.914 1.00 14.22 H new ATOM 109 N GLY A 8 0.232 -0.743 -8.627 1.00 23.50 N ATOM 110 CA GLY A 8 -1.080 -1.336 -8.447 1.00 20.33 C ATOM 111 C GLY A 8 -2.155 -0.615 -9.234 1.00 54.41 C ATOM 112 O GLY A 8 -3.236 -1.157 -9.466 1.00 60.31 O ATOM 0 H GLY A 8 0.514 -0.094 -7.892 1.00 23.50 H new ATOM 0 HA2 GLY A 8 -1.048 -2.381 -8.755 1.00 20.33 H new ATOM 0 HA3 GLY A 8 -1.339 -1.323 -7.388 1.00 20.33 H new ATOM 116 N LYS A 9 -1.861 0.614 -9.646 1.00 12.04 N ATOM 117 CA LYS A 9 -2.811 1.413 -10.411 1.00 64.14 C ATOM 118 C LYS A 9 -2.801 1.008 -11.882 1.00 44.20 C ATOM 119 O LYS A 9 -3.852 0.897 -12.513 1.00 62.52 O ATOM 120 CB LYS A 9 -2.480 2.901 -10.279 1.00 10.22 C ATOM 121 CG LYS A 9 -3.190 3.775 -11.298 1.00 12.21 C ATOM 122 CD LYS A 9 -4.662 3.414 -11.414 1.00 24.33 C ATOM 123 CE LYS A 9 -5.544 4.652 -11.384 1.00 42.31 C ATOM 124 NZ LYS A 9 -6.017 4.964 -10.007 1.00 24.22 N ATOM 0 H LYS A 9 -0.972 1.078 -9.463 1.00 12.04 H new ATOM 0 HA LYS A 9 -3.808 1.232 -10.008 1.00 64.14 H new ATOM 0 HB2 LYS A 9 -2.747 3.236 -9.277 1.00 10.22 H new ATOM 0 HB3 LYS A 9 -1.404 3.036 -10.384 1.00 10.22 H new ATOM 0 HG2 LYS A 9 -3.093 4.822 -11.011 1.00 12.21 H new ATOM 0 HG3 LYS A 9 -2.710 3.665 -12.270 1.00 12.21 H new ATOM 0 HD2 LYS A 9 -4.832 2.868 -12.342 1.00 24.33 H new ATOM 0 HD3 LYS A 9 -4.940 2.748 -10.597 1.00 24.33 H new ATOM 0 HE2 LYS A 9 -4.989 5.503 -11.779 1.00 42.31 H new ATOM 0 HE3 LYS A 9 -6.403 4.501 -12.038 1.00 42.31 H new ATOM 0 HZ1 LYS A 9 -6.615 5.815 -10.030 1.00 24.22 H new ATOM 0 HZ2 LYS A 9 -6.569 4.163 -9.640 1.00 24.22 H new ATOM 0 HZ3 LYS A 9 -5.198 5.133 -9.389 1.00 24.22 H new ATOM 138 N LYS A 10 -1.607 0.788 -12.422 1.00 42.12 N ATOM 139 CA LYS A 10 -1.459 0.393 -13.818 1.00 32.21 C ATOM 140 C LYS A 10 -2.174 -0.927 -14.088 1.00 74.11 C ATOM 141 O LYS A 10 -2.985 -1.027 -15.010 1.00 21.03 O ATOM 142 CB LYS A 10 0.022 0.266 -14.179 1.00 64.53 C ATOM 143 CG LYS A 10 0.270 -0.491 -15.473 1.00 22.32 C ATOM 144 CD LYS A 10 -0.513 0.108 -16.628 1.00 53.34 C ATOM 145 CE LYS A 10 -0.277 -0.659 -17.920 1.00 24.40 C ATOM 146 NZ LYS A 10 -1.538 -1.237 -18.461 1.00 31.21 N ATOM 0 H LYS A 10 -0.727 0.877 -11.914 1.00 42.12 H new ATOM 0 HA LYS A 10 -1.913 1.166 -14.439 1.00 32.21 H new ATOM 0 HB2 LYS A 10 0.454 1.263 -14.263 1.00 64.53 H new ATOM 0 HB3 LYS A 10 0.543 -0.240 -13.366 1.00 64.53 H new ATOM 0 HG2 LYS A 10 1.335 -0.475 -15.707 1.00 22.32 H new ATOM 0 HG3 LYS A 10 -0.012 -1.536 -15.344 1.00 22.32 H new ATOM 0 HD2 LYS A 10 -1.577 0.102 -16.389 1.00 53.34 H new ATOM 0 HD3 LYS A 10 -0.223 1.150 -16.764 1.00 53.34 H new ATOM 0 HE2 LYS A 10 0.165 0.006 -18.662 1.00 24.40 H new ATOM 0 HE3 LYS A 10 0.442 -1.459 -17.741 1.00 24.40 H new ATOM 0 HZ1 LYS A 10 -1.334 -1.752 -19.341 1.00 31.21 H new ATOM 0 HZ2 LYS A 10 -1.947 -1.892 -17.764 1.00 31.21 H new ATOM 0 HZ3 LYS A 10 -2.215 -0.472 -18.656 1.00 31.21 H new ATOM 160 N ILE A 11 -1.870 -1.936 -13.279 1.00 34.02 N ATOM 161 CA ILE A 11 -2.487 -3.248 -13.430 1.00 24.32 C ATOM 162 C ILE A 11 -4.008 -3.147 -13.408 1.00 0.04 C ATOM 163 O ILE A 11 -4.703 -3.934 -14.050 1.00 34.32 O ATOM 164 CB ILE A 11 -2.031 -4.215 -12.321 1.00 35.03 C ATOM 165 CG1 ILE A 11 -2.535 -3.736 -10.958 1.00 12.32 C ATOM 166 CG2 ILE A 11 -0.515 -4.341 -12.317 1.00 13.41 C ATOM 167 CD1 ILE A 11 -3.753 -4.486 -10.466 1.00 11.12 C ATOM 0 H ILE A 11 -1.200 -1.870 -12.512 1.00 34.02 H new ATOM 0 HA ILE A 11 -2.166 -3.638 -14.396 1.00 24.32 H new ATOM 0 HB ILE A 11 -2.456 -5.199 -12.520 1.00 35.03 H new ATOM 0 HG12 ILE A 11 -1.734 -3.841 -10.226 1.00 12.32 H new ATOM 0 HG13 ILE A 11 -2.773 -2.674 -11.020 1.00 12.32 H new ATOM 0 HG21 ILE A 11 -0.209 -5.028 -11.528 1.00 13.41 H new ATOM 0 HG22 ILE A 11 -0.179 -4.723 -13.281 1.00 13.41 H new ATOM 0 HG23 ILE A 11 -0.069 -3.362 -12.139 1.00 13.41 H new ATOM 0 HD11 ILE A 11 -4.054 -4.093 -9.495 1.00 11.12 H new ATOM 0 HD12 ILE A 11 -4.569 -4.361 -11.177 1.00 11.12 H new ATOM 0 HD13 ILE A 11 -3.514 -5.545 -10.371 1.00 11.12 H new ATOM 179 N LYS A 12 -4.520 -2.171 -12.665 1.00 64.02 N ATOM 180 CA LYS A 12 -5.959 -1.963 -12.561 1.00 0.14 C ATOM 181 C LYS A 12 -6.448 -0.994 -13.633 1.00 21.14 C ATOM 182 O LYS A 12 -7.647 -0.885 -13.883 1.00 73.55 O ATOM 183 CB LYS A 12 -6.318 -1.428 -11.173 1.00 11.24 C ATOM 184 CG LYS A 12 -7.786 -1.590 -10.819 1.00 73.51 C ATOM 185 CD LYS A 12 -8.591 -0.358 -11.196 1.00 44.34 C ATOM 186 CE LYS A 12 -9.108 0.369 -9.964 1.00 74.54 C ATOM 187 NZ LYS A 12 -8.192 1.462 -9.539 1.00 42.53 N ATOM 0 H LYS A 12 -3.959 -1.512 -12.126 1.00 64.02 H new ATOM 0 HA LYS A 12 -6.452 -2.923 -12.713 1.00 0.14 H new ATOM 0 HB2 LYS A 12 -5.714 -1.944 -10.427 1.00 11.24 H new ATOM 0 HB3 LYS A 12 -6.055 -0.372 -11.121 1.00 11.24 H new ATOM 0 HG2 LYS A 12 -8.191 -2.461 -11.333 1.00 73.51 H new ATOM 0 HG3 LYS A 12 -7.885 -1.777 -9.750 1.00 73.51 H new ATOM 0 HD2 LYS A 12 -7.970 0.317 -11.784 1.00 44.34 H new ATOM 0 HD3 LYS A 12 -9.431 -0.650 -11.827 1.00 44.34 H new ATOM 0 HE2 LYS A 12 -10.094 0.783 -10.174 1.00 74.54 H new ATOM 0 HE3 LYS A 12 -9.228 -0.342 -9.147 1.00 74.54 H new ATOM 0 HZ1 LYS A 12 -8.580 1.932 -8.697 1.00 42.53 H new ATOM 0 HZ2 LYS A 12 -7.258 1.064 -9.314 1.00 42.53 H new ATOM 0 HZ3 LYS A 12 -8.097 2.154 -10.309 1.00 42.53 H new ATOM 201 N ASN A 13 -5.511 -0.293 -14.263 1.00 24.54 N ATOM 202 CA ASN A 13 -5.847 0.666 -15.309 1.00 22.53 C ATOM 203 C ASN A 13 -6.729 0.022 -16.374 1.00 34.33 C ATOM 204 O ASN A 13 -7.479 0.706 -17.072 1.00 4.32 O ATOM 205 CB ASN A 13 -4.573 1.218 -15.952 1.00 30.14 C ATOM 206 CG ASN A 13 -4.850 2.400 -16.860 1.00 42.12 C ATOM 207 OD1 ASN A 13 -4.742 3.554 -16.446 1.00 13.33 O ATOM 208 ND2 ASN A 13 -5.209 2.117 -18.107 1.00 22.31 N ATOM 0 H ASN A 13 -4.513 -0.371 -14.067 1.00 24.54 H new ATOM 0 HA ASN A 13 -6.400 1.486 -14.851 1.00 22.53 H new ATOM 0 HB2 ASN A 13 -3.876 1.519 -15.170 1.00 30.14 H new ATOM 0 HB3 ASN A 13 -4.087 0.429 -16.526 1.00 30.14 H new ATOM 0 HD21 ASN A 13 -5.408 2.871 -18.764 1.00 22.31 H new ATOM 0 HD22 ASN A 13 -5.286 1.145 -18.408 1.00 22.31 H new ATOM 215 N LEU A 14 -6.636 -1.298 -16.492 1.00 73.05 N ATOM 216 CA LEU A 14 -7.427 -2.036 -17.472 1.00 3.31 C ATOM 217 C LEU A 14 -8.917 -1.923 -17.166 1.00 4.05 C ATOM 218 O LEU A 14 -9.742 -1.816 -18.074 1.00 21.23 O ATOM 219 CB LEU A 14 -7.008 -3.507 -17.490 1.00 51.15 C ATOM 220 CG LEU A 14 -7.731 -4.398 -18.502 1.00 5.41 C ATOM 221 CD1 LEU A 14 -7.814 -3.709 -19.855 1.00 70.24 C ATOM 222 CD2 LEU A 14 -7.027 -5.741 -18.627 1.00 73.23 C ATOM 0 H LEU A 14 -6.021 -1.879 -15.922 1.00 73.05 H new ATOM 0 HA LEU A 14 -7.243 -1.600 -18.454 1.00 3.31 H new ATOM 0 HB2 LEU A 14 -5.938 -3.557 -17.691 1.00 51.15 H new ATOM 0 HB3 LEU A 14 -7.165 -3.921 -16.494 1.00 51.15 H new ATOM 0 HG LEU A 14 -8.745 -4.574 -18.144 1.00 5.41 H new ATOM 0 HD11 LEU A 14 -8.331 -4.357 -20.562 1.00 70.24 H new ATOM 0 HD12 LEU A 14 -8.362 -2.772 -19.753 1.00 70.24 H new ATOM 0 HD13 LEU A 14 -6.808 -3.503 -20.221 1.00 70.24 H new ATOM 0 HD21 LEU A 14 -7.554 -6.362 -19.351 1.00 73.23 H new ATOM 0 HD22 LEU A 14 -6.002 -5.585 -18.962 1.00 73.23 H new ATOM 0 HD23 LEU A 14 -7.020 -6.240 -17.658 1.00 73.23 H new ATOM 234 N LEU A 15 -9.254 -1.945 -15.881 1.00 34.30 N ATOM 235 CA LEU A 15 -10.646 -1.843 -15.454 1.00 25.13 C ATOM 236 C LEU A 15 -11.241 -0.497 -15.855 1.00 21.31 C ATOM 237 O LEU A 15 -12.315 -0.437 -16.455 1.00 3.23 O ATOM 238 CB LEU A 15 -10.749 -2.028 -13.939 1.00 33.31 C ATOM 239 CG LEU A 15 -12.134 -2.389 -13.400 1.00 71.11 C ATOM 240 CD1 LEU A 15 -12.641 -3.669 -14.046 1.00 54.11 C ATOM 241 CD2 LEU A 15 -12.096 -2.533 -11.886 1.00 13.44 C ATOM 0 H LEU A 15 -8.584 -2.032 -15.117 1.00 34.30 H new ATOM 0 HA LEU A 15 -11.212 -2.632 -15.950 1.00 25.13 H new ATOM 0 HB2 LEU A 15 -10.050 -2.809 -13.640 1.00 33.31 H new ATOM 0 HB3 LEU A 15 -10.422 -1.106 -13.457 1.00 33.31 H new ATOM 0 HG LEU A 15 -12.822 -1.582 -13.651 1.00 71.11 H new ATOM 0 HD11 LEU A 15 -13.628 -3.910 -13.650 1.00 54.11 H new ATOM 0 HD12 LEU A 15 -12.707 -3.531 -15.125 1.00 54.11 H new ATOM 0 HD13 LEU A 15 -11.953 -4.485 -13.826 1.00 54.11 H new ATOM 0 HD21 LEU A 15 -13.090 -2.790 -11.520 1.00 13.44 H new ATOM 0 HD22 LEU A 15 -11.394 -3.321 -11.613 1.00 13.44 H new ATOM 0 HD23 LEU A 15 -11.777 -1.592 -11.439 1.00 13.44 H new ATOM 253 N ILE A 16 -10.536 0.579 -15.522 1.00 21.51 N ATOM 254 CA ILE A 16 -10.993 1.923 -15.851 1.00 35.14 C ATOM 255 C ILE A 16 -10.966 2.160 -17.357 1.00 11.03 C ATOM 256 O ILE A 16 -11.645 3.050 -17.868 1.00 13.32 O ATOM 257 CB ILE A 16 -10.133 2.996 -15.158 1.00 23.33 C ATOM 258 CG1 ILE A 16 -8.687 2.919 -15.653 1.00 51.21 C ATOM 259 CG2 ILE A 16 -10.190 2.826 -13.647 1.00 13.22 C ATOM 260 CD1 ILE A 16 -7.812 4.041 -15.140 1.00 13.34 C ATOM 0 H ILE A 16 -9.646 0.546 -15.025 1.00 21.51 H new ATOM 0 HA ILE A 16 -12.019 2.004 -15.491 1.00 35.14 H new ATOM 0 HB ILE A 16 -10.532 3.979 -15.409 1.00 23.33 H new ATOM 0 HG12 ILE A 16 -8.257 1.965 -15.347 1.00 51.21 H new ATOM 0 HG13 ILE A 16 -8.683 2.936 -16.743 1.00 51.21 H new ATOM 0 HG21 ILE A 16 -9.577 3.592 -13.171 1.00 13.22 H new ATOM 0 HG22 ILE A 16 -11.221 2.925 -13.308 1.00 13.22 H new ATOM 0 HG23 ILE A 16 -9.812 1.840 -13.377 1.00 13.22 H new ATOM 0 HD11 ILE A 16 -6.802 3.922 -15.531 1.00 13.34 H new ATOM 0 HD12 ILE A 16 -8.218 4.998 -15.468 1.00 13.34 H new ATOM 0 HD13 ILE A 16 -7.785 4.012 -14.051 1.00 13.34 H new ATOM 272 N SER A 17 -10.177 1.356 -18.063 1.00 34.14 N ATOM 273 CA SER A 17 -10.060 1.479 -19.511 1.00 3.22 C ATOM 274 C SER A 17 -11.155 0.683 -20.215 1.00 2.44 C ATOM 275 O SER A 17 -11.680 1.105 -21.244 1.00 13.11 O ATOM 276 CB SER A 17 -8.684 0.996 -19.975 1.00 12.11 C ATOM 277 OG SER A 17 -7.736 2.049 -19.942 1.00 31.23 O ATOM 0 H SER A 17 -9.610 0.613 -17.656 1.00 34.14 H new ATOM 0 HA SER A 17 -10.176 2.531 -19.772 1.00 3.22 H new ATOM 0 HB2 SER A 17 -8.347 0.179 -19.336 1.00 12.11 H new ATOM 0 HB3 SER A 17 -8.757 0.600 -20.988 1.00 12.11 H new ATOM 0 HG SER A 17 -6.865 1.714 -20.241 1.00 31.23 H new ATOM 283 N GLY A 18 -11.494 -0.472 -19.650 1.00 42.13 N ATOM 284 CA GLY A 18 -12.524 -1.309 -20.236 1.00 70.52 C ATOM 285 C GLY A 18 -13.893 -1.045 -19.642 1.00 74.23 C ATOM 286 O GLY A 18 -14.889 -1.629 -20.073 1.00 64.32 O ATOM 0 H GLY A 18 -11.074 -0.842 -18.798 1.00 42.13 H new ATOM 0 HA2 GLY A 18 -12.559 -1.137 -21.312 1.00 70.52 H new ATOM 0 HA3 GLY A 18 -12.263 -2.357 -20.089 1.00 70.52 H new ATOM 290 N LEU A 19 -13.946 -0.164 -18.649 1.00 63.52 N ATOM 291 CA LEU A 19 -15.204 0.175 -17.993 1.00 43.12 C ATOM 292 C LEU A 19 -16.008 1.161 -18.835 1.00 30.42 C ATOM 293 O LEU A 19 -16.996 0.790 -19.469 1.00 40.34 O ATOM 294 CB LEU A 19 -14.936 0.769 -16.609 1.00 62.21 C ATOM 295 CG LEU A 19 -16.140 1.388 -15.900 1.00 15.50 C ATOM 296 CD1 LEU A 19 -17.151 0.315 -15.528 1.00 73.20 C ATOM 297 CD2 LEU A 19 -15.695 2.155 -14.663 1.00 40.44 C ATOM 0 H LEU A 19 -13.132 0.329 -18.280 1.00 63.52 H new ATOM 0 HA LEU A 19 -15.786 -0.740 -17.883 1.00 43.12 H new ATOM 0 HB2 LEU A 19 -14.528 -0.016 -15.972 1.00 62.21 H new ATOM 0 HB3 LEU A 19 -14.165 1.533 -16.707 1.00 62.21 H new ATOM 0 HG LEU A 19 -16.619 2.088 -16.585 1.00 15.50 H new ATOM 0 HD11 LEU A 19 -18.001 0.775 -15.024 1.00 73.20 H new ATOM 0 HD12 LEU A 19 -17.494 -0.190 -16.431 1.00 73.20 H new ATOM 0 HD13 LEU A 19 -16.683 -0.410 -14.862 1.00 73.20 H new ATOM 0 HD21 LEU A 19 -16.566 2.589 -14.171 1.00 40.44 H new ATOM 0 HD22 LEU A 19 -15.191 1.476 -13.976 1.00 40.44 H new ATOM 0 HD23 LEU A 19 -15.009 2.950 -14.955 1.00 40.44 H new ATOM 309 N LYS A 20 -15.577 2.418 -18.837 1.00 73.44 N ATOM 310 CA LYS A 20 -16.254 3.457 -19.604 1.00 12.24 C ATOM 311 C LYS A 20 -15.940 3.329 -21.091 1.00 4.24 C ATOM 312 O LYS A 20 -16.690 3.812 -21.938 1.00 1.24 O ATOM 313 CB LYS A 20 -15.839 4.842 -19.101 1.00 32.20 C ATOM 314 CG LYS A 20 -14.353 5.121 -19.246 1.00 13.33 C ATOM 315 CD LYS A 20 -13.715 5.453 -17.907 1.00 72.11 C ATOM 316 CE LYS A 20 -12.475 6.316 -18.080 1.00 24.25 C ATOM 317 NZ LYS A 20 -12.624 7.641 -17.417 1.00 32.13 N ATOM 0 H LYS A 20 -14.762 2.742 -18.316 1.00 73.44 H new ATOM 0 HA LYS A 20 -17.328 3.333 -19.467 1.00 12.24 H new ATOM 0 HB2 LYS A 20 -16.398 5.601 -19.649 1.00 32.20 H new ATOM 0 HB3 LYS A 20 -16.117 4.937 -18.051 1.00 32.20 H new ATOM 0 HG2 LYS A 20 -13.859 4.251 -19.680 1.00 13.33 H new ATOM 0 HG3 LYS A 20 -14.203 5.950 -19.937 1.00 13.33 H new ATOM 0 HD2 LYS A 20 -14.437 5.973 -17.278 1.00 72.11 H new ATOM 0 HD3 LYS A 20 -13.449 4.531 -17.391 1.00 72.11 H new ATOM 0 HE2 LYS A 20 -11.611 5.797 -17.665 1.00 24.25 H new ATOM 0 HE3 LYS A 20 -12.279 6.462 -19.142 1.00 24.25 H new ATOM 0 HZ1 LYS A 20 -11.758 8.199 -17.558 1.00 32.13 H new ATOM 0 HZ2 LYS A 20 -13.433 8.147 -17.830 1.00 32.13 H new ATOM 0 HZ3 LYS A 20 -12.785 7.504 -16.399 1.00 32.13 H new ATOM 331 N GLY A 21 -14.825 2.674 -21.401 1.00 71.31 N ATOM 332 CA GLY A 21 -14.432 2.493 -22.786 1.00 72.04 C ATOM 333 C GLY A 21 -15.246 1.421 -23.485 1.00 4.34 C ATOM 334 O GLY A 21 -14.730 0.350 -23.802 1.00 61.33 O ATOM 0 H GLY A 21 -14.187 2.266 -20.718 1.00 71.31 H new ATOM 0 HA2 GLY A 21 -14.546 3.437 -23.319 1.00 72.04 H new ATOM 0 HA3 GLY A 21 -13.375 2.228 -22.829 1.00 72.04 H new TER 338 GLY A 21