USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0233) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 15 THR OG1 : rot -55:sc= 1.03 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= 1.42 F(o=-0.67,f=1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.256 -0.374 -1.778 1.00 55.25 N ATOM 2 CA GLY A 1 1.437 0.121 -0.426 1.00 71.13 C ATOM 3 C GLY A 1 2.507 1.191 -0.339 1.00 21.20 C ATOM 4 O GLY A 1 2.200 2.376 -0.210 1.00 45.05 O ATOM 0 H1 GLY A 1 0.514 -1.103 -1.784 1.00 55.25 H new ATOM 0 H2 GLY A 1 0.976 0.411 -2.400 1.00 55.25 H new ATOM 0 H3 GLY A 1 2.148 -0.785 -2.120 1.00 55.25 H new ATOM 0 HA2 GLY A 1 0.493 0.525 -0.061 1.00 71.13 H new ATOM 0 HA3 GLY A 1 1.703 -0.709 0.229 1.00 71.13 H new ATOM 8 N SER A 2 3.767 0.772 -0.407 1.00 51.51 N ATOM 9 CA SER A 2 4.887 1.703 -0.329 1.00 53.34 C ATOM 10 C SER A 2 5.844 1.500 -1.499 1.00 65.24 C ATOM 11 O SER A 2 6.169 2.442 -2.223 1.00 74.42 O ATOM 12 CB SER A 2 5.634 1.525 0.993 1.00 4.24 C ATOM 13 OG SER A 2 6.460 2.644 1.267 1.00 13.14 O ATOM 0 H SER A 2 4.038 -0.205 -0.516 1.00 51.51 H new ATOM 0 HA SER A 2 4.489 2.717 -0.379 1.00 53.34 H new ATOM 0 HB2 SER A 2 4.918 1.390 1.804 1.00 4.24 H new ATOM 0 HB3 SER A 2 6.242 0.621 0.952 1.00 4.24 H new ATOM 0 HG SER A 2 6.925 2.506 2.118 1.00 13.14 H new ATOM 19 N LYS A 3 6.295 0.263 -1.679 1.00 33.42 N ATOM 20 CA LYS A 3 7.215 -0.068 -2.761 1.00 14.13 C ATOM 21 C LYS A 3 6.510 -0.876 -3.846 1.00 24.33 C ATOM 22 O LYS A 3 5.640 -1.698 -3.556 1.00 41.24 O ATOM 23 CB LYS A 3 8.410 -0.855 -2.219 1.00 2.42 C ATOM 24 CG LYS A 3 9.368 -0.013 -1.394 1.00 24.14 C ATOM 25 CD LYS A 3 9.707 -0.686 -0.074 1.00 15.22 C ATOM 26 CE LYS A 3 9.940 0.336 1.029 1.00 71.33 C ATOM 27 NZ LYS A 3 11.098 1.222 0.727 1.00 12.34 N ATOM 0 H LYS A 3 6.038 -0.528 -1.088 1.00 33.42 H new ATOM 0 HA LYS A 3 7.571 0.864 -3.200 1.00 14.13 H new ATOM 0 HB2 LYS A 3 8.044 -1.679 -1.607 1.00 2.42 H new ATOM 0 HB3 LYS A 3 8.954 -1.295 -3.055 1.00 2.42 H new ATOM 0 HG2 LYS A 3 10.283 0.160 -1.961 1.00 24.14 H new ATOM 0 HG3 LYS A 3 8.923 0.963 -1.202 1.00 24.14 H new ATOM 0 HD2 LYS A 3 8.896 -1.355 0.214 1.00 15.22 H new ATOM 0 HD3 LYS A 3 10.599 -1.301 -0.196 1.00 15.22 H new ATOM 0 HE2 LYS A 3 9.043 0.942 1.159 1.00 71.33 H new ATOM 0 HE3 LYS A 3 10.114 -0.181 1.973 1.00 71.33 H new ATOM 0 HZ1 LYS A 3 11.277 1.848 1.538 1.00 12.34 H new ATOM 0 HZ2 LYS A 3 11.941 0.641 0.545 1.00 12.34 H new ATOM 0 HZ3 LYS A 3 10.885 1.797 -0.113 1.00 12.34 H new ATOM 41 N LYS A 4 6.893 -0.639 -5.096 1.00 20.41 N ATOM 42 CA LYS A 4 6.301 -1.347 -6.225 1.00 11.01 C ATOM 43 C LYS A 4 7.345 -2.197 -6.942 1.00 73.12 C ATOM 44 O LYS A 4 7.875 -1.821 -7.988 1.00 15.00 O ATOM 45 CB LYS A 4 5.676 -0.352 -7.206 1.00 22.21 C ATOM 46 CG LYS A 4 6.606 0.783 -7.596 1.00 5.45 C ATOM 47 CD LYS A 4 6.612 1.009 -9.098 1.00 62.02 C ATOM 48 CE LYS A 4 7.195 2.368 -9.456 1.00 33.24 C ATOM 49 NZ LYS A 4 7.394 2.517 -10.924 1.00 25.22 N ATOM 0 H LYS A 4 7.611 0.038 -5.353 1.00 20.41 H new ATOM 0 HA LYS A 4 5.523 -2.007 -5.841 1.00 11.01 H new ATOM 0 HB2 LYS A 4 5.370 -0.885 -8.106 1.00 22.21 H new ATOM 0 HB3 LYS A 4 4.773 0.066 -6.761 1.00 22.21 H new ATOM 0 HG2 LYS A 4 6.296 1.698 -7.091 1.00 5.45 H new ATOM 0 HG3 LYS A 4 7.617 0.558 -7.257 1.00 5.45 H new ATOM 0 HD2 LYS A 4 7.193 0.224 -9.583 1.00 62.02 H new ATOM 0 HD3 LYS A 4 5.594 0.936 -9.482 1.00 62.02 H new ATOM 0 HE2 LYS A 4 6.530 3.154 -9.098 1.00 33.24 H new ATOM 0 HE3 LYS A 4 8.149 2.500 -8.945 1.00 33.24 H new ATOM 0 HZ1 LYS A 4 7.793 3.456 -11.127 1.00 25.22 H new ATOM 0 HZ2 LYS A 4 8.048 1.783 -11.262 1.00 25.22 H new ATOM 0 HZ3 LYS A 4 6.480 2.417 -11.410 1.00 25.22 H new ATOM 63 N PRO A 5 7.647 -3.372 -6.370 1.00 4.22 N ATOM 64 CA PRO A 5 8.628 -4.300 -6.939 1.00 65.32 C ATOM 65 C PRO A 5 8.135 -4.945 -8.230 1.00 44.11 C ATOM 66 O PRO A 5 8.857 -4.994 -9.227 1.00 13.44 O ATOM 67 CB PRO A 5 8.795 -5.356 -5.844 1.00 32.43 C ATOM 68 CG PRO A 5 7.516 -5.315 -5.080 1.00 42.32 C ATOM 69 CD PRO A 5 7.055 -3.884 -5.123 1.00 73.20 C ATOM 0 HA PRO A 5 9.556 -3.796 -7.209 1.00 65.32 H new ATOM 0 HB2 PRO A 5 8.970 -6.344 -6.270 1.00 32.43 H new ATOM 0 HB3 PRO A 5 9.647 -5.130 -5.203 1.00 32.43 H new ATOM 0 HG2 PRO A 5 6.774 -5.978 -5.525 1.00 42.32 H new ATOM 0 HG3 PRO A 5 7.664 -5.647 -4.052 1.00 42.32 H new ATOM 0 HD2 PRO A 5 5.967 -3.812 -5.136 1.00 73.20 H new ATOM 0 HD3 PRO A 5 7.401 -3.324 -4.254 1.00 73.20 H new ATOM 77 N VAL A 6 6.901 -5.439 -8.206 1.00 5.22 N ATOM 78 CA VAL A 6 6.311 -6.079 -9.375 1.00 62.31 C ATOM 79 C VAL A 6 5.367 -5.130 -10.104 1.00 12.13 C ATOM 80 O VAL A 6 4.289 -4.791 -9.615 1.00 52.31 O ATOM 81 CB VAL A 6 5.540 -7.355 -8.987 1.00 24.10 C ATOM 82 CG1 VAL A 6 4.409 -7.024 -8.025 1.00 43.03 C ATOM 83 CG2 VAL A 6 5.008 -8.054 -10.229 1.00 11.11 C ATOM 0 H VAL A 6 6.291 -5.408 -7.389 1.00 5.22 H new ATOM 0 HA VAL A 6 7.134 -6.348 -10.037 1.00 62.31 H new ATOM 0 HB VAL A 6 6.227 -8.034 -8.482 1.00 24.10 H new ATOM 0 HG11 VAL A 6 3.876 -7.938 -7.762 1.00 43.03 H new ATOM 0 HG12 VAL A 6 4.820 -6.571 -7.123 1.00 43.03 H new ATOM 0 HG13 VAL A 6 3.720 -6.326 -8.500 1.00 43.03 H new ATOM 0 HG21 VAL A 6 4.466 -8.953 -9.936 1.00 11.11 H new ATOM 0 HG22 VAL A 6 4.336 -7.383 -10.764 1.00 11.11 H new ATOM 0 HG23 VAL A 6 5.840 -8.327 -10.878 1.00 11.11 H new ATOM 93 N PRO A 7 5.779 -4.690 -11.302 1.00 14.42 N ATOM 94 CA PRO A 7 4.983 -3.774 -12.125 1.00 3.42 C ATOM 95 C PRO A 7 3.733 -4.439 -12.690 1.00 0.12 C ATOM 96 O PRO A 7 3.455 -5.603 -12.402 1.00 75.40 O ATOM 97 CB PRO A 7 5.942 -3.389 -13.255 1.00 34.22 C ATOM 98 CG PRO A 7 6.896 -4.530 -13.347 1.00 14.31 C ATOM 99 CD PRO A 7 7.052 -5.053 -11.946 1.00 2.32 C ATOM 0 HA PRO A 7 4.616 -2.924 -11.550 1.00 3.42 H new ATOM 0 HB2 PRO A 7 5.409 -3.242 -14.194 1.00 34.22 H new ATOM 0 HB3 PRO A 7 6.461 -2.456 -13.034 1.00 34.22 H new ATOM 0 HG2 PRO A 7 6.515 -5.305 -14.013 1.00 14.31 H new ATOM 0 HG3 PRO A 7 7.855 -4.205 -13.751 1.00 14.31 H new ATOM 0 HD2 PRO A 7 7.215 -6.131 -11.935 1.00 2.32 H new ATOM 0 HD3 PRO A 7 7.903 -4.597 -11.439 1.00 2.32 H new ATOM 107 N ILE A 8 2.984 -3.693 -13.495 1.00 11.03 N ATOM 108 CA ILE A 8 1.764 -4.212 -14.101 1.00 22.22 C ATOM 109 C ILE A 8 1.908 -4.326 -15.615 1.00 10.43 C ATOM 110 O ILE A 8 2.203 -3.343 -16.296 1.00 13.14 O ATOM 111 CB ILE A 8 0.551 -3.321 -13.777 1.00 50.50 C ATOM 112 CG1 ILE A 8 0.955 -1.845 -13.796 1.00 4.01 C ATOM 113 CG2 ILE A 8 -0.037 -3.697 -12.425 1.00 53.14 C ATOM 114 CD1 ILE A 8 -0.188 -0.909 -14.120 1.00 61.24 C ATOM 0 H ILE A 8 3.200 -2.727 -13.743 1.00 11.03 H new ATOM 0 HA ILE A 8 1.599 -5.203 -13.679 1.00 22.22 H new ATOM 0 HB ILE A 8 -0.211 -3.480 -14.540 1.00 50.50 H new ATOM 0 HG12 ILE A 8 1.368 -1.577 -12.824 1.00 4.01 H new ATOM 0 HG13 ILE A 8 1.749 -1.703 -14.530 1.00 4.01 H new ATOM 0 HG21 ILE A 8 -0.894 -3.058 -12.210 1.00 53.14 H new ATOM 0 HG22 ILE A 8 -0.357 -4.739 -12.444 1.00 53.14 H new ATOM 0 HG23 ILE A 8 0.718 -3.564 -11.650 1.00 53.14 H new ATOM 0 HD11 ILE A 8 0.172 0.120 -14.116 1.00 61.24 H new ATOM 0 HD12 ILE A 8 -0.587 -1.150 -15.105 1.00 61.24 H new ATOM 0 HD13 ILE A 8 -0.974 -1.022 -13.373 1.00 61.24 H new ATOM 126 N ILE A 9 1.696 -5.530 -16.135 1.00 2.21 N ATOM 127 CA ILE A 9 1.799 -5.771 -17.569 1.00 2.22 C ATOM 128 C ILE A 9 0.686 -6.694 -18.053 1.00 13.55 C ATOM 129 O ILE A 9 0.332 -7.663 -17.380 1.00 44.34 O ATOM 130 CB ILE A 9 3.160 -6.389 -17.939 1.00 62.13 C ATOM 131 CG1 ILE A 9 2.967 -7.795 -18.512 1.00 43.32 C ATOM 132 CG2 ILE A 9 4.073 -6.428 -16.723 1.00 2.30 C ATOM 133 CD1 ILE A 9 2.522 -7.802 -19.958 1.00 32.12 C ATOM 0 H ILE A 9 1.452 -6.354 -15.585 1.00 2.21 H new ATOM 0 HA ILE A 9 1.703 -4.802 -18.059 1.00 2.22 H new ATOM 0 HB ILE A 9 3.629 -5.767 -18.701 1.00 62.13 H new ATOM 0 HG12 ILE A 9 3.904 -8.346 -18.426 1.00 43.32 H new ATOM 0 HG13 ILE A 9 2.229 -8.326 -17.910 1.00 43.32 H new ATOM 0 HG21 ILE A 9 5.031 -6.868 -17.001 1.00 2.30 H new ATOM 0 HG22 ILE A 9 4.232 -5.414 -16.355 1.00 2.30 H new ATOM 0 HG23 ILE A 9 3.611 -7.030 -15.940 1.00 2.30 H new ATOM 0 HD11 ILE A 9 2.405 -8.831 -20.298 1.00 32.12 H new ATOM 0 HD12 ILE A 9 1.569 -7.280 -20.048 1.00 32.12 H new ATOM 0 HD13 ILE A 9 3.270 -7.300 -20.571 1.00 32.12 H new ATOM 145 N TYR A 10 0.138 -6.387 -19.223 1.00 14.20 N ATOM 146 CA TYR A 10 -0.937 -7.188 -19.797 1.00 64.13 C ATOM 147 C TYR A 10 -0.476 -7.879 -21.077 1.00 72.31 C ATOM 148 O TYR A 10 0.392 -7.376 -21.791 1.00 31.30 O ATOM 149 CB TYR A 10 -2.156 -6.311 -20.088 1.00 63.23 C ATOM 150 CG TYR A 10 -2.140 -5.691 -21.467 1.00 75.43 C ATOM 151 CD1 TYR A 10 -2.825 -6.281 -22.523 1.00 14.02 C ATOM 152 CD2 TYR A 10 -1.441 -4.517 -21.715 1.00 64.12 C ATOM 153 CE1 TYR A 10 -2.814 -5.719 -23.785 1.00 1.33 C ATOM 154 CE2 TYR A 10 -1.425 -3.947 -22.973 1.00 63.04 C ATOM 155 CZ TYR A 10 -2.113 -4.552 -24.005 1.00 4.42 C ATOM 156 OH TYR A 10 -2.098 -3.988 -25.260 1.00 10.41 O ATOM 0 H TYR A 10 0.420 -5.589 -19.793 1.00 14.20 H new ATOM 0 HA TYR A 10 -1.214 -7.953 -19.071 1.00 64.13 H new ATOM 0 HB2 TYR A 10 -3.059 -6.911 -19.979 1.00 63.23 H new ATOM 0 HB3 TYR A 10 -2.209 -5.518 -19.343 1.00 63.23 H new ATOM 0 HD1 TYR A 10 -3.375 -7.195 -22.354 1.00 14.02 H new ATOM 0 HD2 TYR A 10 -0.900 -4.041 -20.910 1.00 64.12 H new ATOM 0 HE1 TYR A 10 -3.351 -6.191 -24.594 1.00 1.33 H new ATOM 0 HE2 TYR A 10 -0.877 -3.033 -23.148 1.00 63.04 H new ATOM 0 HH TYR A 10 -1.560 -3.169 -25.244 1.00 10.41 H new ATOM 166 N CYS A 11 -1.065 -9.036 -21.361 1.00 61.24 N ATOM 167 CA CYS A 11 -0.717 -9.799 -22.554 1.00 55.34 C ATOM 168 C CYS A 11 -1.926 -10.567 -23.080 1.00 34.41 C ATOM 169 O CYS A 11 -2.533 -11.358 -22.359 1.00 13.01 O ATOM 170 CB CYS A 11 0.425 -10.770 -22.250 1.00 0.42 C ATOM 171 SG CYS A 11 1.251 -11.434 -23.731 1.00 44.32 S ATOM 0 H CYS A 11 -1.786 -9.466 -20.781 1.00 61.24 H new ATOM 0 HA CYS A 11 -0.392 -9.097 -23.322 1.00 55.34 H new ATOM 0 HB2 CYS A 11 1.165 -10.262 -21.632 1.00 0.42 H new ATOM 0 HB3 CYS A 11 0.035 -11.600 -21.662 1.00 0.42 H new ATOM 176 N ASN A 12 -2.270 -10.329 -24.342 1.00 4.24 N ATOM 177 CA ASN A 12 -3.406 -10.998 -24.964 1.00 61.22 C ATOM 178 C ASN A 12 -2.948 -11.893 -26.112 1.00 52.54 C ATOM 179 O ASN A 12 -2.942 -11.477 -27.271 1.00 64.44 O ATOM 180 CB ASN A 12 -4.414 -9.967 -25.477 1.00 23.24 C ATOM 181 CG ASN A 12 -5.681 -9.934 -24.644 1.00 60.34 C ATOM 182 OD1 ASN A 12 -6.394 -10.932 -24.540 1.00 32.33 O ATOM 183 ND2 ASN A 12 -5.967 -8.783 -24.048 1.00 30.04 N ATOM 0 H ASN A 12 -1.778 -9.678 -24.953 1.00 4.24 H new ATOM 0 HA ASN A 12 -3.886 -11.621 -24.210 1.00 61.22 H new ATOM 0 HB2 ASN A 12 -3.953 -8.979 -25.473 1.00 23.24 H new ATOM 0 HB3 ASN A 12 -4.669 -10.195 -26.512 1.00 23.24 H new ATOM 0 HD21 ASN A 12 -6.807 -8.700 -23.476 1.00 30.04 H new ATOM 0 HD22 ASN A 12 -5.347 -7.981 -24.162 1.00 30.04 H new ATOM 190 N ARG A 13 -2.567 -13.122 -25.782 1.00 2.13 N ATOM 191 CA ARG A 13 -2.107 -14.075 -26.785 1.00 10.04 C ATOM 192 C ARG A 13 -3.205 -14.363 -27.804 1.00 61.05 C ATOM 193 O ARG A 13 -2.943 -14.915 -28.874 1.00 14.44 O ATOM 194 CB ARG A 13 -1.663 -15.377 -26.116 1.00 20.22 C ATOM 195 CG ARG A 13 -0.230 -15.345 -25.611 1.00 2.54 C ATOM 196 CD ARG A 13 0.766 -15.479 -26.752 1.00 23.13 C ATOM 197 NE ARG A 13 1.590 -16.678 -26.621 1.00 3.35 N ATOM 198 CZ ARG A 13 2.741 -16.852 -27.260 1.00 45.31 C ATOM 199 NH1 ARG A 13 3.202 -15.909 -28.071 1.00 24.23 N ATOM 200 NH2 ARG A 13 3.434 -17.970 -27.089 1.00 24.31 N ATOM 0 H ARG A 13 -2.568 -13.482 -24.828 1.00 2.13 H new ATOM 0 HA ARG A 13 -1.257 -13.634 -27.306 1.00 10.04 H new ATOM 0 HB2 ARG A 13 -2.329 -15.591 -25.280 1.00 20.22 H new ATOM 0 HB3 ARG A 13 -1.770 -16.196 -26.827 1.00 20.22 H new ATOM 0 HG2 ARG A 13 -0.051 -14.411 -25.079 1.00 2.54 H new ATOM 0 HG3 ARG A 13 -0.077 -16.153 -24.896 1.00 2.54 H new ATOM 0 HD2 ARG A 13 0.229 -15.510 -27.700 1.00 23.13 H new ATOM 0 HD3 ARG A 13 1.408 -14.599 -26.778 1.00 23.13 H new ATOM 0 HE ARG A 13 1.263 -17.422 -26.005 1.00 3.35 H new ATOM 0 HH11 ARG A 13 2.672 -15.048 -28.205 1.00 24.23 H new ATOM 0 HH12 ARG A 13 4.086 -16.045 -28.561 1.00 24.23 H new ATOM 0 HH21 ARG A 13 3.083 -18.697 -26.466 1.00 24.31 H new ATOM 0 HH22 ARG A 13 4.318 -18.102 -27.580 1.00 24.31 H new ATOM 214 N ARG A 14 -4.434 -13.986 -27.466 1.00 24.42 N ATOM 215 CA ARG A 14 -5.571 -14.206 -28.351 1.00 11.21 C ATOM 216 C ARG A 14 -5.512 -13.270 -29.555 1.00 22.13 C ATOM 217 O ARG A 14 -5.951 -13.621 -30.650 1.00 41.05 O ATOM 218 CB ARG A 14 -6.883 -13.996 -27.592 1.00 42.52 C ATOM 219 CG ARG A 14 -7.069 -14.948 -26.422 1.00 51.23 C ATOM 220 CD ARG A 14 -7.878 -14.307 -25.305 1.00 42.44 C ATOM 221 NE ARG A 14 -9.044 -15.108 -24.944 1.00 63.40 N ATOM 222 CZ ARG A 14 -10.008 -14.681 -24.137 1.00 52.31 C ATOM 223 NH1 ARG A 14 -9.946 -13.465 -23.611 1.00 35.43 N ATOM 224 NH2 ARG A 14 -11.038 -15.469 -23.856 1.00 23.24 N ATOM 0 H ARG A 14 -4.667 -13.527 -26.586 1.00 24.42 H new ATOM 0 HA ARG A 14 -5.527 -15.234 -28.710 1.00 11.21 H new ATOM 0 HB2 ARG A 14 -6.920 -12.971 -27.224 1.00 42.52 H new ATOM 0 HB3 ARG A 14 -7.717 -14.117 -28.284 1.00 42.52 H new ATOM 0 HG2 ARG A 14 -7.572 -15.853 -26.764 1.00 51.23 H new ATOM 0 HG3 ARG A 14 -6.094 -15.251 -26.039 1.00 51.23 H new ATOM 0 HD2 ARG A 14 -7.244 -14.175 -24.428 1.00 42.44 H new ATOM 0 HD3 ARG A 14 -8.203 -13.314 -25.616 1.00 42.44 H new ATOM 0 HE ARG A 14 -9.122 -16.048 -25.333 1.00 63.40 H new ATOM 0 HH11 ARG A 14 -9.157 -12.856 -23.826 1.00 35.43 H new ATOM 0 HH12 ARG A 14 -10.688 -13.139 -22.991 1.00 35.43 H new ATOM 0 HH21 ARG A 14 -11.090 -16.404 -24.260 1.00 23.24 H new ATOM 0 HH22 ARG A 14 -11.778 -15.140 -23.236 1.00 23.24 H new ATOM 238 N THR A 15 -4.966 -12.076 -29.344 1.00 20.34 N ATOM 239 CA THR A 15 -4.851 -11.089 -30.410 1.00 24.42 C ATOM 240 C THR A 15 -3.404 -10.645 -30.593 1.00 70.04 C ATOM 241 O THR A 15 -3.121 -9.718 -31.350 1.00 44.44 O ATOM 242 CB THR A 15 -5.724 -9.852 -30.127 1.00 62.31 C ATOM 243 OG1 THR A 15 -5.509 -8.860 -31.137 1.00 4.24 O ATOM 244 CG2 THR A 15 -5.408 -9.268 -28.759 1.00 5.03 C ATOM 0 H THR A 15 -4.597 -11.770 -28.444 1.00 20.34 H new ATOM 0 HA THR A 15 -5.200 -11.569 -31.324 1.00 24.42 H new ATOM 0 HB THR A 15 -6.769 -10.161 -30.139 1.00 62.31 H new ATOM 0 HG1 THR A 15 -4.553 -8.653 -31.194 1.00 4.24 H new ATOM 0 HG21 THR A 15 -6.037 -8.396 -28.582 1.00 5.03 H new ATOM 0 HG22 THR A 15 -5.601 -10.017 -27.990 1.00 5.03 H new ATOM 0 HG23 THR A 15 -4.359 -8.973 -28.723 1.00 5.03 H new ATOM 252 N GLY A 16 -2.491 -11.314 -29.896 1.00 1.14 N ATOM 253 CA GLY A 16 -1.084 -10.973 -29.997 1.00 21.24 C ATOM 254 C GLY A 16 -0.813 -9.522 -29.653 1.00 24.14 C ATOM 255 O GLY A 16 -0.428 -8.733 -30.516 1.00 3.35 O ATOM 0 H GLY A 16 -2.700 -12.086 -29.263 1.00 1.14 H new ATOM 0 HA2 GLY A 16 -0.509 -11.615 -29.330 1.00 21.24 H new ATOM 0 HA3 GLY A 16 -0.736 -11.174 -31.010 1.00 21.24 H new ATOM 259 N LYS A 17 -1.015 -9.168 -28.388 1.00 40.41 N ATOM 260 CA LYS A 17 -0.790 -7.802 -27.931 1.00 14.54 C ATOM 261 C LYS A 17 -0.482 -7.772 -26.437 1.00 43.32 C ATOM 262 O LYS A 17 -1.326 -8.119 -25.611 1.00 71.41 O ATOM 263 CB LYS A 17 -2.017 -6.935 -28.226 1.00 44.21 C ATOM 264 CG LYS A 17 -2.175 -6.586 -29.696 1.00 32.31 C ATOM 265 CD LYS A 17 -3.345 -5.643 -29.922 1.00 71.43 C ATOM 266 CE LYS A 17 -3.892 -5.763 -31.337 1.00 4.13 C ATOM 267 NZ LYS A 17 -3.971 -4.439 -32.015 1.00 24.44 N ATOM 0 H LYS A 17 -1.334 -9.809 -27.661 1.00 40.41 H new ATOM 0 HA LYS A 17 0.069 -7.402 -28.470 1.00 14.54 H new ATOM 0 HB2 LYS A 17 -2.911 -7.458 -27.887 1.00 44.21 H new ATOM 0 HB3 LYS A 17 -1.948 -6.014 -27.648 1.00 44.21 H new ATOM 0 HG2 LYS A 17 -1.258 -6.124 -30.062 1.00 32.31 H new ATOM 0 HG3 LYS A 17 -2.325 -7.498 -30.274 1.00 32.31 H new ATOM 0 HD2 LYS A 17 -4.136 -5.864 -29.205 1.00 71.43 H new ATOM 0 HD3 LYS A 17 -3.027 -4.617 -29.739 1.00 71.43 H new ATOM 0 HE2 LYS A 17 -3.255 -6.431 -31.917 1.00 4.13 H new ATOM 0 HE3 LYS A 17 -4.883 -6.215 -31.306 1.00 4.13 H new ATOM 0 HZ1 LYS A 17 -4.348 -4.563 -32.976 1.00 24.44 H new ATOM 0 HZ2 LYS A 17 -4.599 -3.810 -31.475 1.00 24.44 H new ATOM 0 HZ3 LYS A 17 -3.021 -4.019 -32.068 1.00 24.44 H new ATOM 281 N CYS A 18 0.733 -7.353 -26.097 1.00 13.01 N ATOM 282 CA CYS A 18 1.153 -7.276 -24.703 1.00 61.41 C ATOM 283 C CYS A 18 1.912 -5.980 -24.434 1.00 54.12 C ATOM 284 O CYS A 18 2.371 -5.315 -25.362 1.00 53.41 O ATOM 285 CB CYS A 18 2.032 -8.477 -24.347 1.00 35.32 C ATOM 286 SG CYS A 18 1.496 -10.043 -25.109 1.00 53.33 S ATOM 0 H CYS A 18 1.444 -7.062 -26.768 1.00 13.01 H new ATOM 0 HA CYS A 18 0.259 -7.289 -24.079 1.00 61.41 H new ATOM 0 HB2 CYS A 18 3.057 -8.268 -24.655 1.00 35.32 H new ATOM 0 HB3 CYS A 18 2.043 -8.597 -23.264 1.00 35.32 H new ATOM 291 N GLN A 19 2.039 -5.629 -23.159 1.00 15.24 N ATOM 292 CA GLN A 19 2.741 -4.412 -22.768 1.00 32.11 C ATOM 293 C GLN A 19 2.717 -4.232 -21.254 1.00 20.23 C ATOM 294 O GLN A 19 1.856 -4.782 -20.567 1.00 21.41 O ATOM 295 CB GLN A 19 2.112 -3.195 -23.448 1.00 3.40 C ATOM 296 CG GLN A 19 2.074 -1.957 -22.566 1.00 20.23 C ATOM 297 CD GLN A 19 1.427 -0.771 -23.252 1.00 53.33 C ATOM 298 OE1 GLN A 19 1.884 -0.464 -24.461 1.00 4.40 O flip ATOM 299 NE2 GLN A 19 0.525 -0.137 -22.703 1.00 2.45 N flip ATOM 0 H GLN A 19 1.665 -6.170 -22.379 1.00 15.24 H new ATOM 0 HA GLN A 19 3.779 -4.503 -23.088 1.00 32.11 H new ATOM 0 HB2 GLN A 19 2.671 -2.967 -24.356 1.00 3.40 H new ATOM 0 HB3 GLN A 19 1.096 -3.445 -23.753 1.00 3.40 H new ATOM 0 HG2 GLN A 19 1.528 -2.185 -21.651 1.00 20.23 H new ATOM 0 HG3 GLN A 19 3.090 -1.693 -22.274 1.00 20.23 H new ATOM 0 HE21 GLN A 19 0.204 -0.407 -21.773 1.00 2.45 H new ATOM 0 HE22 GLN A 19 0.099 0.659 -23.178 1.00 2.45 H new ATOM 308 N ARG A 20 3.668 -3.459 -20.740 1.00 30.14 N ATOM 309 CA ARG A 20 3.757 -3.208 -19.306 1.00 72.22 C ATOM 310 C ARG A 20 3.545 -1.729 -18.999 1.00 50.41 C ATOM 311 O ARG A 20 4.183 -0.862 -19.597 1.00 62.10 O ATOM 312 CB ARG A 20 5.116 -3.662 -18.771 1.00 3.42 C ATOM 313 CG ARG A 20 5.949 -2.532 -18.187 1.00 15.31 C ATOM 314 CD ARG A 20 7.221 -3.055 -17.539 1.00 41.51 C ATOM 315 NE ARG A 20 8.009 -1.983 -16.936 1.00 54.51 N ATOM 316 CZ ARG A 20 8.815 -1.185 -17.628 1.00 14.44 C ATOM 317 NH1 ARG A 20 8.939 -1.337 -18.939 1.00 15.22 N ATOM 318 NH2 ARG A 20 9.498 -0.231 -17.007 1.00 65.44 N ATOM 0 H ARG A 20 4.388 -2.996 -21.295 1.00 30.14 H new ATOM 0 HA ARG A 20 2.971 -3.780 -18.813 1.00 72.22 H new ATOM 0 HB2 ARG A 20 4.960 -4.421 -18.004 1.00 3.42 H new ATOM 0 HB3 ARG A 20 5.675 -4.135 -19.578 1.00 3.42 H new ATOM 0 HG2 ARG A 20 6.205 -1.823 -18.974 1.00 15.31 H new ATOM 0 HG3 ARG A 20 5.360 -1.989 -17.448 1.00 15.31 H new ATOM 0 HD2 ARG A 20 6.963 -3.789 -16.775 1.00 41.51 H new ATOM 0 HD3 ARG A 20 7.823 -3.571 -18.287 1.00 41.51 H new ATOM 0 HE ARG A 20 7.937 -1.839 -15.929 1.00 54.51 H new ATOM 0 HH11 ARG A 20 8.415 -2.068 -19.419 1.00 15.22 H new ATOM 0 HH12 ARG A 20 9.559 -0.723 -19.467 1.00 15.22 H new ATOM 0 HH21 ARG A 20 9.404 -0.111 -15.998 1.00 65.44 H new ATOM 0 HH22 ARG A 20 10.117 0.382 -17.538 1.00 65.44 H new ATOM 332 N PHE A 21 2.644 -1.447 -18.063 1.00 43.15 N ATOM 333 CA PHE A 21 2.347 -0.072 -17.678 1.00 32.42 C ATOM 334 C PHE A 21 3.200 0.355 -16.487 1.00 40.22 C ATOM 335 O PHE A 21 4.033 1.253 -16.599 1.00 44.34 O ATOM 336 CB PHE A 21 0.863 0.074 -17.335 1.00 32.21 C ATOM 337 CG PHE A 21 -0.052 -0.243 -18.483 1.00 62.33 C ATOM 338 CD1 PHE A 21 -1.199 0.502 -18.699 1.00 15.55 C ATOM 339 CD2 PHE A 21 0.236 -1.288 -19.347 1.00 51.33 C ATOM 340 CE1 PHE A 21 -2.043 0.214 -19.755 1.00 32.44 C ATOM 341 CE2 PHE A 21 -0.604 -1.581 -20.405 1.00 43.12 C ATOM 342 CZ PHE A 21 -1.745 -0.830 -20.608 1.00 73.24 C ATOM 0 H PHE A 21 2.107 -2.152 -17.558 1.00 43.15 H new ATOM 0 HA PHE A 21 2.583 0.575 -18.523 1.00 32.42 H new ATOM 0 HB2 PHE A 21 0.625 -0.584 -16.499 1.00 32.21 H new ATOM 0 HB3 PHE A 21 0.674 1.094 -17.001 1.00 32.21 H new ATOM 0 HD1 PHE A 21 -1.437 1.319 -18.034 1.00 15.55 H new ATOM 0 HD2 PHE A 21 1.126 -1.880 -19.192 1.00 51.33 H new ATOM 0 HE1 PHE A 21 -2.934 0.804 -19.913 1.00 32.44 H new ATOM 0 HE2 PHE A 21 -0.368 -2.397 -21.072 1.00 43.12 H new ATOM 0 HZ PHE A 21 -2.403 -1.059 -21.433 1.00 73.24 H new TER 352 PHE A 21