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 -75:sc= 0.28 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,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= -0.0196 X(o=-0.02,f=-0.51) USER MOD Single : A 24 SER OG : rot -53:sc= 0.059 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 1.972 1.254 -3.226 1.00 72.44 N ATOM 9 CA ARG A 2 1.431 1.966 -4.378 1.00 0.03 C ATOM 10 C ARG A 2 0.403 1.110 -5.113 1.00 4.52 C ATOM 11 O ARG A 2 -0.457 1.629 -5.823 1.00 62.23 O ATOM 12 CB ARG A 2 2.557 2.363 -5.334 1.00 4.23 C ATOM 13 CG ARG A 2 3.288 1.177 -5.941 1.00 33.52 C ATOM 14 CD ARG A 2 4.650 0.972 -5.297 1.00 32.45 C ATOM 15 NE ARG A 2 5.498 2.154 -5.423 1.00 24.53 N ATOM 16 CZ ARG A 2 6.666 2.289 -4.804 1.00 11.51 C ATOM 17 NH1 ARG A 2 7.121 1.322 -4.020 1.00 62.23 N ATOM 18 NH2 ARG A 2 7.381 3.395 -4.969 1.00 12.12 N ATOM 0 HA ARG A 2 0.936 2.867 -4.017 1.00 0.03 H new ATOM 0 HB2 ARG A 2 2.142 2.973 -6.137 1.00 4.23 H new ATOM 0 HB3 ARG A 2 3.274 2.985 -4.799 1.00 4.23 H new ATOM 0 HG2 ARG A 2 2.687 0.276 -5.818 1.00 33.52 H new ATOM 0 HG3 ARG A 2 3.411 1.334 -7.013 1.00 33.52 H new ATOM 0 HD2 ARG A 2 4.520 0.730 -4.242 1.00 32.45 H new ATOM 0 HD3 ARG A 2 5.146 0.119 -5.761 1.00 32.45 H new ATOM 0 HE ARG A 2 5.176 2.917 -6.018 1.00 24.53 H new ATOM 0 HH11 ARG A 2 6.574 0.471 -3.890 1.00 62.23 H new ATOM 0 HH12 ARG A 2 8.018 1.429 -3.546 1.00 62.23 H new ATOM 0 HH21 ARG A 2 7.034 4.142 -5.571 1.00 12.12 H new ATOM 0 HH22 ARG A 2 8.278 3.498 -4.494 1.00 12.12 H new ATOM 32 N GLY A 3 0.500 -0.204 -4.937 1.00 3.13 N ATOM 33 CA GLY A 3 -0.426 -1.110 -5.590 1.00 20.20 C ATOM 34 C GLY A 3 -1.397 -1.748 -4.616 1.00 50.13 C ATOM 35 O GLY A 3 -2.530 -2.066 -4.978 1.00 61.30 O ATOM 0 H GLY A 3 1.203 -0.657 -4.354 1.00 3.13 H new ATOM 0 HA2 GLY A 3 -0.985 -0.567 -6.352 1.00 20.20 H new ATOM 0 HA3 GLY A 3 0.135 -1.891 -6.103 1.00 20.20 H new ATOM 39 N ARG A 4 -0.953 -1.937 -3.378 1.00 42.50 N ATOM 40 CA ARG A 4 -1.790 -2.543 -2.350 1.00 61.42 C ATOM 41 C ARG A 4 -2.898 -1.588 -1.917 1.00 51.15 C ATOM 42 O ARG A 4 -4.020 -2.010 -1.639 1.00 1.33 O ATOM 43 CB ARG A 4 -0.942 -2.939 -1.140 1.00 70.50 C ATOM 44 CG ARG A 4 0.196 -3.889 -1.478 1.00 51.30 C ATOM 45 CD ARG A 4 0.512 -4.816 -0.315 1.00 4.43 C ATOM 46 NE ARG A 4 0.862 -4.076 0.895 1.00 43.21 N ATOM 47 CZ ARG A 4 1.236 -4.657 2.029 1.00 5.13 C ATOM 48 NH1 ARG A 4 1.309 -5.978 2.108 1.00 23.45 N ATOM 49 NH2 ARG A 4 1.539 -3.916 3.087 1.00 2.34 N ATOM 0 H ARG A 4 -0.018 -1.679 -3.062 1.00 42.50 H new ATOM 0 HA ARG A 4 -2.249 -3.437 -2.772 1.00 61.42 H new ATOM 0 HB2 ARG A 4 -0.529 -2.038 -0.686 1.00 70.50 H new ATOM 0 HB3 ARG A 4 -1.585 -3.406 -0.394 1.00 70.50 H new ATOM 0 HG2 ARG A 4 -0.070 -4.480 -2.354 1.00 51.30 H new ATOM 0 HG3 ARG A 4 1.085 -3.315 -1.739 1.00 51.30 H new ATOM 0 HD2 ARG A 4 -0.350 -5.452 -0.114 1.00 4.43 H new ATOM 0 HD3 ARG A 4 1.337 -5.474 -0.589 1.00 4.43 H new ATOM 0 HE ARG A 4 0.817 -3.057 0.867 1.00 43.21 H new ATOM 0 HH11 ARG A 4 1.078 -6.551 1.296 1.00 23.45 H new ATOM 0 HH12 ARG A 4 1.597 -6.422 2.980 1.00 23.45 H new ATOM 0 HH21 ARG A 4 1.485 -2.899 3.030 1.00 2.34 H new ATOM 0 HH22 ARG A 4 1.826 -4.363 3.958 1.00 2.34 H new ATOM 63 N GLU A 5 -2.574 -0.300 -1.864 1.00 13.33 N ATOM 64 CA GLU A 5 -3.543 0.715 -1.463 1.00 65.45 C ATOM 65 C GLU A 5 -4.322 1.228 -2.670 1.00 55.43 C ATOM 66 O GLU A 5 -5.264 2.009 -2.528 1.00 73.45 O ATOM 67 CB GLU A 5 -2.836 1.879 -0.766 1.00 31.33 C ATOM 68 CG GLU A 5 -3.768 2.748 0.062 1.00 42.22 C ATOM 69 CD GLU A 5 -3.172 3.130 1.403 1.00 61.11 C ATOM 70 OE1 GLU A 5 -2.702 2.225 2.123 1.00 32.34 O ATOM 71 OE2 GLU A 5 -3.175 4.335 1.731 1.00 33.14 O ATOM 0 H GLU A 5 -1.650 0.066 -2.093 1.00 13.33 H new ATOM 0 HA GLU A 5 -4.245 0.257 -0.767 1.00 65.45 H new ATOM 0 HB2 GLU A 5 -2.052 1.483 -0.120 1.00 31.33 H new ATOM 0 HB3 GLU A 5 -2.347 2.499 -1.518 1.00 31.33 H new ATOM 0 HG2 GLU A 5 -4.006 3.653 -0.496 1.00 42.22 H new ATOM 0 HG3 GLU A 5 -4.706 2.217 0.224 1.00 42.22 H new ATOM 78 N PHE A 6 -3.923 0.785 -3.858 1.00 1.52 N ATOM 79 CA PHE A 6 -4.582 1.201 -5.090 1.00 75.02 C ATOM 80 C PHE A 6 -5.655 0.195 -5.499 1.00 3.20 C ATOM 81 O PHE A 6 -6.735 0.573 -5.950 1.00 53.35 O ATOM 82 CB PHE A 6 -3.557 1.356 -6.215 1.00 71.12 C ATOM 83 CG PHE A 6 -4.162 1.776 -7.524 1.00 51.02 C ATOM 84 CD1 PHE A 6 -4.790 3.005 -7.649 1.00 75.43 C ATOM 85 CD2 PHE A 6 -4.102 0.943 -8.629 1.00 71.25 C ATOM 86 CE1 PHE A 6 -5.349 3.393 -8.852 1.00 43.24 C ATOM 87 CE2 PHE A 6 -4.658 1.326 -9.835 1.00 52.24 C ATOM 88 CZ PHE A 6 -5.281 2.554 -9.947 1.00 74.41 C ATOM 0 H PHE A 6 -3.146 0.138 -3.993 1.00 1.52 H new ATOM 0 HA PHE A 6 -5.061 2.163 -4.909 1.00 75.02 H new ATOM 0 HB2 PHE A 6 -2.810 2.092 -5.916 1.00 71.12 H new ATOM 0 HB3 PHE A 6 -3.035 0.409 -6.353 1.00 71.12 H new ATOM 0 HD1 PHE A 6 -4.843 3.667 -6.797 1.00 75.43 H new ATOM 0 HD2 PHE A 6 -3.615 -0.017 -8.547 1.00 71.25 H new ATOM 0 HE1 PHE A 6 -5.839 4.352 -8.936 1.00 43.24 H new ATOM 0 HE2 PHE A 6 -4.606 0.666 -10.689 1.00 52.24 H new ATOM 0 HZ PHE A 6 -5.714 2.857 -10.889 1.00 74.41 H new ATOM 98 N MET A 7 -5.347 -1.087 -5.338 1.00 24.44 N ATOM 99 CA MET A 7 -6.284 -2.148 -5.689 1.00 63.11 C ATOM 100 C MET A 7 -7.598 -1.985 -4.933 1.00 55.52 C ATOM 101 O MET A 7 -8.677 -2.076 -5.519 1.00 34.33 O ATOM 102 CB MET A 7 -5.674 -3.518 -5.385 1.00 11.01 C ATOM 103 CG MET A 7 -5.174 -3.657 -3.956 1.00 52.11 C ATOM 104 SD MET A 7 -4.225 -5.168 -3.696 1.00 75.00 S ATOM 105 CE MET A 7 -5.390 -6.139 -2.742 1.00 3.43 C ATOM 0 H MET A 7 -4.456 -1.417 -4.967 1.00 24.44 H new ATOM 0 HA MET A 7 -6.489 -2.078 -6.757 1.00 63.11 H new ATOM 0 HB2 MET A 7 -6.420 -4.289 -5.577 1.00 11.01 H new ATOM 0 HB3 MET A 7 -4.846 -3.698 -6.070 1.00 11.01 H new ATOM 0 HG2 MET A 7 -4.554 -2.796 -3.707 1.00 52.11 H new ATOM 0 HG3 MET A 7 -6.025 -3.645 -3.275 1.00 52.11 H new ATOM 0 HE1 MET A 7 -4.948 -7.106 -2.503 1.00 3.43 H new ATOM 0 HE2 MET A 7 -5.633 -5.612 -1.819 1.00 3.43 H new ATOM 0 HE3 MET A 7 -6.300 -6.290 -3.323 1.00 3.43 H new ATOM 115 N SER A 8 -7.501 -1.742 -3.630 1.00 24.10 N ATOM 116 CA SER A 8 -8.683 -1.570 -2.794 1.00 4.04 C ATOM 117 C SER A 8 -9.417 -0.281 -3.150 1.00 0.13 C ATOM 118 O SER A 8 -10.625 -0.286 -3.381 1.00 52.21 O ATOM 119 CB SER A 8 -8.289 -1.555 -1.315 1.00 54.42 C ATOM 120 OG SER A 8 -9.434 -1.480 -0.484 1.00 15.43 O ATOM 0 H SER A 8 -6.616 -1.660 -3.130 1.00 24.10 H new ATOM 0 HA SER A 8 -9.353 -2.411 -2.976 1.00 4.04 H new ATOM 0 HB2 SER A 8 -7.721 -2.455 -1.077 1.00 54.42 H new ATOM 0 HB3 SER A 8 -7.636 -0.705 -1.118 1.00 54.42 H new ATOM 0 HG SER A 8 -9.798 -0.571 -0.510 1.00 15.43 H new ATOM 126 N ASN A 9 -8.677 0.822 -3.191 1.00 43.22 N ATOM 127 CA ASN A 9 -9.257 2.120 -3.518 1.00 65.23 C ATOM 128 C ASN A 9 -9.935 2.084 -4.885 1.00 25.14 C ATOM 129 O ASN A 9 -10.976 2.709 -5.090 1.00 3.20 O ATOM 130 CB ASN A 9 -8.176 3.203 -3.501 1.00 14.31 C ATOM 131 CG ASN A 9 -8.730 4.576 -3.830 1.00 4.52 C ATOM 132 OD1 ASN A 9 -9.681 5.042 -3.201 1.00 64.45 O ATOM 133 ND2 ASN A 9 -8.135 5.232 -4.820 1.00 3.35 N ATOM 0 H ASN A 9 -7.675 0.843 -3.002 1.00 43.22 H new ATOM 0 HA ASN A 9 -10.009 2.354 -2.765 1.00 65.23 H new ATOM 0 HB2 ASN A 9 -7.707 3.229 -2.517 1.00 14.31 H new ATOM 0 HB3 ASN A 9 -7.397 2.947 -4.219 1.00 14.31 H new ATOM 0 HD21 ASN A 9 -8.463 6.160 -5.086 1.00 3.35 H new ATOM 0 HD22 ASN A 9 -7.350 4.807 -5.314 1.00 3.35 H new ATOM 140 N LEU A 10 -9.338 1.348 -5.816 1.00 21.24 N ATOM 141 CA LEU A 10 -9.884 1.229 -7.163 1.00 61.22 C ATOM 142 C LEU A 10 -11.368 0.878 -7.120 1.00 64.55 C ATOM 143 O LEU A 10 -12.214 1.654 -7.563 1.00 40.52 O ATOM 144 CB LEU A 10 -9.119 0.165 -7.953 1.00 2.33 C ATOM 145 CG LEU A 10 -9.388 0.123 -9.457 1.00 42.44 C ATOM 146 CD1 LEU A 10 -8.317 0.895 -10.213 1.00 1.13 C ATOM 147 CD2 LEU A 10 -9.456 -1.316 -9.947 1.00 52.31 C ATOM 0 H LEU A 10 -8.476 0.825 -5.663 1.00 21.24 H new ATOM 0 HA LEU A 10 -9.772 2.192 -7.660 1.00 61.22 H new ATOM 0 HB2 LEU A 10 -8.052 0.325 -7.799 1.00 2.33 H new ATOM 0 HB3 LEU A 10 -9.359 -0.812 -7.534 1.00 2.33 H new ATOM 0 HG LEU A 10 -10.351 0.597 -9.647 1.00 42.44 H new ATOM 0 HD11 LEU A 10 -8.525 0.854 -11.282 1.00 1.13 H new ATOM 0 HD12 LEU A 10 -8.316 1.934 -9.883 1.00 1.13 H new ATOM 0 HD13 LEU A 10 -7.341 0.451 -10.016 1.00 1.13 H new ATOM 0 HD21 LEU A 10 -9.648 -1.326 -11.020 1.00 52.31 H new ATOM 0 HD22 LEU A 10 -8.509 -1.815 -9.743 1.00 52.31 H new ATOM 0 HD23 LEU A 10 -10.260 -1.839 -9.429 1.00 52.31 H new ATOM 159 N LYS A 11 -11.677 -0.297 -6.583 1.00 22.53 N ATOM 160 CA LYS A 11 -13.058 -0.752 -6.478 1.00 14.31 C ATOM 161 C LYS A 11 -13.905 0.256 -5.707 1.00 33.31 C ATOM 162 O LYS A 11 -15.088 0.434 -5.995 1.00 52.31 O ATOM 163 CB LYS A 11 -13.117 -2.117 -5.789 1.00 11.23 C ATOM 164 CG LYS A 11 -13.829 -3.181 -6.606 1.00 41.22 C ATOM 165 CD LYS A 11 -12.904 -4.339 -6.940 1.00 61.12 C ATOM 166 CE LYS A 11 -12.444 -5.065 -5.685 1.00 44.51 C ATOM 167 NZ LYS A 11 -12.429 -6.542 -5.872 1.00 52.20 N ATOM 0 H LYS A 11 -10.988 -0.952 -6.213 1.00 22.53 H new ATOM 0 HA LYS A 11 -13.462 -0.844 -7.486 1.00 14.31 H new ATOM 0 HB2 LYS A 11 -12.102 -2.452 -5.578 1.00 11.23 H new ATOM 0 HB3 LYS A 11 -13.623 -2.009 -4.830 1.00 11.23 H new ATOM 0 HG2 LYS A 11 -14.691 -3.551 -6.051 1.00 41.22 H new ATOM 0 HG3 LYS A 11 -14.209 -2.740 -7.528 1.00 41.22 H new ATOM 0 HD2 LYS A 11 -13.419 -5.039 -7.598 1.00 61.12 H new ATOM 0 HD3 LYS A 11 -12.036 -3.967 -7.485 1.00 61.12 H new ATOM 0 HE2 LYS A 11 -11.445 -4.723 -5.413 1.00 44.51 H new ATOM 0 HE3 LYS A 11 -13.104 -4.811 -4.856 1.00 44.51 H new ATOM 0 HZ1 LYS A 11 -12.110 -7.000 -4.994 1.00 52.20 H new ATOM 0 HZ2 LYS A 11 -13.387 -6.872 -6.106 1.00 52.20 H new ATOM 0 HZ3 LYS A 11 -11.779 -6.787 -6.646 1.00 52.20 H new ATOM 181 N GLU A 12 -13.291 0.912 -4.727 1.00 71.23 N ATOM 182 CA GLU A 12 -13.990 1.902 -3.916 1.00 72.42 C ATOM 183 C GLU A 12 -14.406 3.102 -4.762 1.00 11.14 C ATOM 184 O GLU A 12 -15.412 3.754 -4.482 1.00 54.14 O ATOM 185 CB GLU A 12 -13.103 2.363 -2.758 1.00 33.53 C ATOM 186 CG GLU A 12 -12.882 1.296 -1.699 1.00 33.44 C ATOM 187 CD GLU A 12 -11.991 1.772 -0.568 1.00 31.21 C ATOM 188 OE1 GLU A 12 -12.418 2.671 0.186 1.00 45.21 O ATOM 189 OE2 GLU A 12 -10.867 1.244 -0.437 1.00 44.13 O ATOM 0 H GLU A 12 -12.312 0.776 -4.476 1.00 71.23 H new ATOM 0 HA GLU A 12 -14.888 1.435 -3.512 1.00 72.42 H new ATOM 0 HB2 GLU A 12 -12.137 2.676 -3.154 1.00 33.53 H new ATOM 0 HB3 GLU A 12 -13.555 3.238 -2.291 1.00 33.53 H new ATOM 0 HG2 GLU A 12 -13.845 0.988 -1.293 1.00 33.44 H new ATOM 0 HG3 GLU A 12 -12.436 0.416 -2.163 1.00 33.44 H new ATOM 196 N LYS A 13 -13.624 3.389 -5.797 1.00 23.24 N ATOM 197 CA LYS A 13 -13.909 4.510 -6.685 1.00 21.45 C ATOM 198 C LYS A 13 -14.799 4.073 -7.844 1.00 23.42 C ATOM 199 O LYS A 13 -15.702 4.802 -8.255 1.00 73.33 O ATOM 200 CB LYS A 13 -12.606 5.104 -7.224 1.00 22.02 C ATOM 201 CG LYS A 13 -12.613 6.621 -7.294 1.00 4.22 C ATOM 202 CD LYS A 13 -11.213 7.193 -7.138 1.00 34.15 C ATOM 203 CE LYS A 13 -10.688 7.748 -8.453 1.00 21.24 C ATOM 204 NZ LYS A 13 -10.704 9.237 -8.472 1.00 65.31 N ATOM 0 H LYS A 13 -12.787 2.860 -6.042 1.00 23.24 H new ATOM 0 HA LYS A 13 -14.438 5.271 -6.111 1.00 21.45 H new ATOM 0 HB2 LYS A 13 -11.780 4.782 -6.590 1.00 22.02 H new ATOM 0 HB3 LYS A 13 -12.419 4.703 -8.220 1.00 22.02 H new ATOM 0 HG2 LYS A 13 -13.033 6.940 -8.248 1.00 4.22 H new ATOM 0 HG3 LYS A 13 -13.259 7.019 -6.512 1.00 4.22 H new ATOM 0 HD2 LYS A 13 -11.223 7.983 -6.387 1.00 34.15 H new ATOM 0 HD3 LYS A 13 -10.540 6.416 -6.775 1.00 34.15 H new ATOM 0 HE2 LYS A 13 -9.670 7.394 -8.616 1.00 21.24 H new ATOM 0 HE3 LYS A 13 -11.294 7.368 -9.275 1.00 21.24 H new ATOM 0 HZ1 LYS A 13 -10.339 9.576 -9.385 1.00 65.31 H new ATOM 0 HZ2 LYS A 13 -11.679 9.575 -8.342 1.00 65.31 H new ATOM 0 HZ3 LYS A 13 -10.106 9.600 -7.703 1.00 65.31 H new ATOM 218 N LEU A 14 -14.539 2.879 -8.366 1.00 21.04 N ATOM 219 CA LEU A 14 -15.318 2.344 -9.477 1.00 63.10 C ATOM 220 C LEU A 14 -16.809 2.364 -9.157 1.00 2.04 C ATOM 221 O LEU A 14 -17.643 2.519 -10.048 1.00 14.30 O ATOM 222 CB LEU A 14 -14.872 0.916 -9.797 1.00 34.23 C ATOM 223 CG LEU A 14 -13.434 0.756 -10.289 1.00 64.30 C ATOM 224 CD1 LEU A 14 -12.928 -0.651 -10.011 1.00 63.30 C ATOM 225 CD2 LEU A 14 -13.339 1.075 -11.774 1.00 34.40 C ATOM 0 H LEU A 14 -13.795 2.263 -8.038 1.00 21.04 H new ATOM 0 HA LEU A 14 -15.144 2.976 -10.348 1.00 63.10 H new ATOM 0 HB2 LEU A 14 -14.998 0.308 -8.901 1.00 34.23 H new ATOM 0 HB3 LEU A 14 -15.541 0.509 -10.555 1.00 34.23 H new ATOM 0 HG LEU A 14 -12.804 1.461 -9.746 1.00 64.30 H new ATOM 0 HD11 LEU A 14 -11.903 -0.746 -10.368 1.00 63.30 H new ATOM 0 HD12 LEU A 14 -12.958 -0.843 -8.938 1.00 63.30 H new ATOM 0 HD13 LEU A 14 -13.560 -1.374 -10.527 1.00 63.30 H new ATOM 0 HD21 LEU A 14 -12.308 0.956 -12.107 1.00 34.40 H new ATOM 0 HD22 LEU A 14 -13.982 0.396 -12.334 1.00 34.40 H new ATOM 0 HD23 LEU A 14 -13.659 2.102 -11.947 1.00 34.40 H new ATOM 237 N SER A 15 -17.136 2.208 -7.878 1.00 12.02 N ATOM 238 CA SER A 15 -18.527 2.207 -7.440 1.00 30.35 C ATOM 239 C SER A 15 -19.173 3.569 -7.677 1.00 23.52 C ATOM 240 O SER A 15 -20.391 3.676 -7.807 1.00 53.10 O ATOM 241 CB SER A 15 -18.616 1.839 -5.957 1.00 74.43 C ATOM 242 OG SER A 15 -19.712 2.488 -5.336 1.00 21.23 O ATOM 0 H SER A 15 -16.457 2.081 -7.127 1.00 12.02 H new ATOM 0 HA SER A 15 -19.066 1.462 -8.026 1.00 30.35 H new ATOM 0 HB2 SER A 15 -18.722 0.759 -5.853 1.00 74.43 H new ATOM 0 HB3 SER A 15 -17.691 2.119 -5.453 1.00 74.43 H new ATOM 0 HG SER A 15 -19.748 2.236 -4.390 1.00 21.23 H new ATOM 248 N GLY A 16 -18.345 4.608 -7.732 1.00 22.43 N ATOM 249 CA GLY A 16 -18.852 5.949 -7.953 1.00 0.21 C ATOM 250 C GLY A 16 -18.587 6.444 -9.361 1.00 2.52 C ATOM 251 O GLY A 16 -19.400 7.168 -9.936 1.00 10.24 O ATOM 0 H GLY A 16 -17.332 4.544 -7.627 1.00 22.43 H new ATOM 0 HA2 GLY A 16 -19.925 5.965 -7.762 1.00 0.21 H new ATOM 0 HA3 GLY A 16 -18.391 6.631 -7.239 1.00 0.21 H new ATOM 255 N VAL A 17 -17.444 6.055 -9.918 1.00 55.30 N ATOM 256 CA VAL A 17 -17.074 6.465 -11.267 1.00 64.13 C ATOM 257 C VAL A 17 -18.185 6.150 -12.262 1.00 52.41 C ATOM 258 O VAL A 17 -18.333 6.827 -13.280 1.00 2.20 O ATOM 259 CB VAL A 17 -15.777 5.773 -11.728 1.00 21.45 C ATOM 260 CG1 VAL A 17 -16.078 4.387 -12.279 1.00 3.30 C ATOM 261 CG2 VAL A 17 -15.058 6.623 -12.764 1.00 11.44 C ATOM 0 H VAL A 17 -16.759 5.457 -9.456 1.00 55.30 H new ATOM 0 HA VAL A 17 -16.912 7.542 -11.237 1.00 64.13 H new ATOM 0 HB VAL A 17 -15.120 5.660 -10.866 1.00 21.45 H new ATOM 0 HG11 VAL A 17 -15.150 3.914 -12.600 1.00 3.30 H new ATOM 0 HG12 VAL A 17 -16.546 3.781 -11.503 1.00 3.30 H new ATOM 0 HG13 VAL A 17 -16.754 4.473 -13.129 1.00 3.30 H new ATOM 0 HG21 VAL A 17 -14.144 6.118 -13.078 1.00 11.44 H new ATOM 0 HG22 VAL A 17 -15.707 6.770 -13.628 1.00 11.44 H new ATOM 0 HG23 VAL A 17 -14.807 7.591 -12.330 1.00 11.44 H new ATOM 271 N LYS A 18 -18.967 5.119 -11.961 1.00 65.31 N ATOM 272 CA LYS A 18 -20.067 4.714 -12.827 1.00 74.22 C ATOM 273 C LYS A 18 -21.142 5.795 -12.882 1.00 74.50 C ATOM 274 O LYS A 18 -21.812 5.965 -13.900 1.00 71.32 O ATOM 275 CB LYS A 18 -20.676 3.399 -12.333 1.00 5.32 C ATOM 276 CG LYS A 18 -20.979 3.391 -10.845 1.00 13.44 C ATOM 277 CD LYS A 18 -22.415 2.977 -10.571 1.00 31.43 C ATOM 278 CE LYS A 18 -23.391 4.098 -10.895 1.00 23.42 C ATOM 279 NZ LYS A 18 -24.775 3.774 -10.451 1.00 61.24 N ATOM 0 H LYS A 18 -18.859 4.548 -11.123 1.00 65.31 H new ATOM 0 HA LYS A 18 -19.670 4.568 -13.832 1.00 74.22 H new ATOM 0 HB2 LYS A 18 -21.596 3.205 -12.884 1.00 5.32 H new ATOM 0 HB3 LYS A 18 -19.990 2.583 -12.560 1.00 5.32 H new ATOM 0 HG2 LYS A 18 -20.299 2.707 -10.338 1.00 13.44 H new ATOM 0 HG3 LYS A 18 -20.800 4.383 -10.431 1.00 13.44 H new ATOM 0 HD2 LYS A 18 -22.660 2.097 -11.165 1.00 31.43 H new ATOM 0 HD3 LYS A 18 -22.519 2.694 -9.524 1.00 31.43 H new ATOM 0 HE2 LYS A 18 -23.061 5.018 -10.412 1.00 23.42 H new ATOM 0 HE3 LYS A 18 -23.388 4.283 -11.969 1.00 23.42 H new ATOM 0 HZ1 LYS A 18 -25.410 4.562 -10.690 1.00 61.24 H new ATOM 0 HZ2 LYS A 18 -25.100 2.910 -10.931 1.00 61.24 H new ATOM 0 HZ3 LYS A 18 -24.783 3.623 -9.422 1.00 61.24 H new ATOM 293 N GLU A 19 -21.300 6.522 -11.781 1.00 13.41 N ATOM 294 CA GLU A 19 -22.294 7.587 -11.706 1.00 1.04 C ATOM 295 C GLU A 19 -22.222 8.487 -12.936 1.00 62.52 C ATOM 296 O GLU A 19 -23.247 8.882 -13.491 1.00 41.44 O ATOM 297 CB GLU A 19 -22.087 8.420 -10.439 1.00 23.32 C ATOM 298 CG GLU A 19 -22.869 9.722 -10.432 1.00 1.40 C ATOM 299 CD GLU A 19 -23.610 9.951 -9.129 1.00 74.21 C ATOM 300 OE1 GLU A 19 -23.043 9.642 -8.061 1.00 3.33 O ATOM 301 OE2 GLU A 19 -24.759 10.439 -9.179 1.00 31.43 O ATOM 0 H GLU A 19 -20.753 6.394 -10.929 1.00 13.41 H new ATOM 0 HA GLU A 19 -23.281 7.125 -11.672 1.00 1.04 H new ATOM 0 HB2 GLU A 19 -22.378 7.826 -9.572 1.00 23.32 H new ATOM 0 HB3 GLU A 19 -21.026 8.643 -10.330 1.00 23.32 H new ATOM 0 HG2 GLU A 19 -22.186 10.553 -10.608 1.00 1.40 H new ATOM 0 HG3 GLU A 19 -23.583 9.717 -11.256 1.00 1.40 H new ATOM 308 N LYS A 20 -21.003 8.806 -13.357 1.00 42.42 N ATOM 309 CA LYS A 20 -20.794 9.658 -14.522 1.00 11.31 C ATOM 310 C LYS A 20 -20.376 8.831 -15.733 1.00 43.02 C ATOM 311 O LYS A 20 -20.801 9.099 -16.856 1.00 53.13 O ATOM 312 CB LYS A 20 -19.730 10.716 -14.221 1.00 40.35 C ATOM 313 CG LYS A 20 -20.036 11.554 -12.992 1.00 44.41 C ATOM 314 CD LYS A 20 -20.403 12.980 -13.367 1.00 1.44 C ATOM 315 CE LYS A 20 -21.481 13.538 -12.449 1.00 63.43 C ATOM 316 NZ LYS A 20 -22.182 14.701 -13.060 1.00 60.30 N ATOM 0 H LYS A 20 -20.144 8.487 -12.909 1.00 42.42 H new ATOM 0 HA LYS A 20 -21.737 10.155 -14.752 1.00 11.31 H new ATOM 0 HB2 LYS A 20 -18.768 10.223 -14.084 1.00 40.35 H new ATOM 0 HB3 LYS A 20 -19.630 11.375 -15.084 1.00 40.35 H new ATOM 0 HG2 LYS A 20 -20.857 11.100 -12.436 1.00 44.41 H new ATOM 0 HG3 LYS A 20 -19.169 11.562 -12.331 1.00 44.41 H new ATOM 0 HD2 LYS A 20 -19.516 13.611 -13.314 1.00 1.44 H new ATOM 0 HD3 LYS A 20 -20.752 13.008 -14.399 1.00 1.44 H new ATOM 0 HE2 LYS A 20 -22.205 12.756 -12.222 1.00 63.43 H new ATOM 0 HE3 LYS A 20 -21.032 13.841 -11.503 1.00 63.43 H new ATOM 0 HZ1 LYS A 20 -22.908 15.052 -12.404 1.00 60.30 H new ATOM 0 HZ2 LYS A 20 -21.495 15.458 -13.254 1.00 60.30 H new ATOM 0 HZ3 LYS A 20 -22.633 14.406 -13.950 1.00 60.30 H new ATOM 330 N MET A 21 -19.541 7.824 -15.497 1.00 11.22 N ATOM 331 CA MET A 21 -19.068 6.956 -16.569 1.00 50.40 C ATOM 332 C MET A 21 -20.236 6.257 -17.257 1.00 63.51 C ATOM 333 O MET A 21 -20.604 6.600 -18.381 1.00 21.32 O ATOM 334 CB MET A 21 -18.088 5.918 -16.019 1.00 34.10 C ATOM 335 CG MET A 21 -17.778 4.797 -16.998 1.00 1.13 C ATOM 336 SD MET A 21 -16.704 3.534 -16.289 1.00 34.41 S ATOM 337 CE MET A 21 -16.215 2.640 -17.762 1.00 45.30 C ATOM 0 H MET A 21 -19.178 7.589 -14.573 1.00 11.22 H new ATOM 0 HA MET A 21 -18.554 7.575 -17.305 1.00 50.40 H new ATOM 0 HB2 MET A 21 -17.159 6.417 -15.745 1.00 34.10 H new ATOM 0 HB3 MET A 21 -18.501 5.488 -15.106 1.00 34.10 H new ATOM 0 HG2 MET A 21 -18.710 4.335 -17.323 1.00 1.13 H new ATOM 0 HG3 MET A 21 -17.304 5.216 -17.886 1.00 1.13 H new ATOM 0 HE1 MET A 21 -15.546 1.824 -17.487 1.00 45.30 H new ATOM 0 HE2 MET A 21 -17.100 2.234 -18.252 1.00 45.30 H new ATOM 0 HE3 MET A 21 -15.700 3.317 -18.444 1.00 45.30 H new ATOM 347 N LYS A 22 -20.815 5.273 -16.576 1.00 42.43 N ATOM 348 CA LYS A 22 -21.942 4.525 -17.121 1.00 4.22 C ATOM 349 C LYS A 22 -23.021 5.469 -17.641 1.00 41.12 C ATOM 350 O LYS A 22 -23.761 5.132 -18.564 1.00 62.13 O ATOM 351 CB LYS A 22 -22.530 3.600 -16.053 1.00 42.10 C ATOM 352 CG LYS A 22 -22.518 2.133 -16.446 1.00 25.13 C ATOM 353 CD LYS A 22 -23.924 1.605 -16.674 1.00 21.24 C ATOM 354 CE LYS A 22 -23.914 0.339 -17.517 1.00 52.21 C ATOM 355 NZ LYS A 22 -23.893 -0.889 -16.675 1.00 2.32 N ATOM 0 H LYS A 22 -20.522 4.975 -15.645 1.00 42.43 H new ATOM 0 HA LYS A 22 -21.578 3.924 -17.954 1.00 4.22 H new ATOM 0 HB2 LYS A 22 -21.968 3.724 -15.127 1.00 42.10 H new ATOM 0 HB3 LYS A 22 -23.556 3.904 -15.846 1.00 42.10 H new ATOM 0 HG2 LYS A 22 -21.928 2.003 -17.353 1.00 25.13 H new ATOM 0 HG3 LYS A 22 -22.032 1.550 -15.664 1.00 25.13 H new ATOM 0 HD2 LYS A 22 -24.397 1.400 -15.714 1.00 21.24 H new ATOM 0 HD3 LYS A 22 -24.525 2.368 -17.169 1.00 21.24 H new ATOM 0 HE2 LYS A 22 -24.795 0.324 -18.159 1.00 52.21 H new ATOM 0 HE3 LYS A 22 -23.042 0.345 -18.171 1.00 52.21 H new ATOM 0 HZ1 LYS A 22 -23.887 -1.730 -17.287 1.00 2.32 H new ATOM 0 HZ2 LYS A 22 -23.040 -0.888 -16.080 1.00 2.32 H new ATOM 0 HZ3 LYS A 22 -24.738 -0.909 -16.069 1.00 2.32 H new ATOM 369 N ASN A 23 -23.103 6.653 -17.043 1.00 54.45 N ATOM 370 CA ASN A 23 -24.092 7.646 -17.448 1.00 1.40 C ATOM 371 C ASN A 23 -23.751 8.227 -18.817 1.00 50.00 C ATOM 372 O ASN A 23 -24.574 8.209 -19.733 1.00 24.04 O ATOM 373 CB ASN A 23 -24.172 8.769 -16.411 1.00 64.31 C ATOM 374 CG ASN A 23 -25.330 9.713 -16.669 1.00 34.54 C ATOM 375 OD1 ASN A 23 -25.277 10.546 -17.573 1.00 13.20 O ATOM 376 ND2 ASN A 23 -26.385 9.585 -15.872 1.00 52.21 N ATOM 0 H ASN A 23 -22.497 6.948 -16.277 1.00 54.45 H new ATOM 0 HA ASN A 23 -25.061 7.151 -17.514 1.00 1.40 H new ATOM 0 HB2 ASN A 23 -24.275 8.335 -15.417 1.00 64.31 H new ATOM 0 HB3 ASN A 23 -23.239 9.333 -16.417 1.00 64.31 H new ATOM 0 HD21 ASN A 23 -27.195 10.192 -15.997 1.00 52.21 H new ATOM 0 HD22 ASN A 23 -26.385 8.880 -15.135 1.00 52.21 H new ATOM 383 N SER A 24 -22.532 8.741 -18.949 1.00 53.00 N ATOM 384 CA SER A 24 -22.083 9.330 -20.205 1.00 51.01 C ATOM 385 C SER A 24 -22.054 8.284 -21.316 1.00 1.33 C ATOM 386 O SER A 24 -22.578 8.508 -22.406 1.00 31.44 O ATOM 387 CB SER A 24 -20.694 9.949 -20.035 1.00 32.52 C ATOM 388 OG SER A 24 -19.677 9.004 -20.321 1.00 1.33 O ATOM 0 H SER A 24 -21.838 8.761 -18.202 1.00 53.00 H new ATOM 0 HA SER A 24 -22.789 10.112 -20.484 1.00 51.01 H new ATOM 0 HB2 SER A 24 -20.592 10.809 -20.697 1.00 32.52 H new ATOM 0 HB3 SER A 24 -20.578 10.316 -19.015 1.00 32.52 H new ATOM 0 HG SER A 24 -19.825 8.194 -19.790 1.00 1.33 H new