USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 12 ASN : amide:sc= 0.971 K(o=1.3,f=-3.3!) USER MOD Set 1.2: A 15 THR OG1 : rot 59:sc= 0.289 USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.317 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0693 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 17 LYS NZ :NH3+ -141:sc= 0.422 (180deg=-1.09) USER MOD Single : A 19 GLN :FLIP amide:sc= -3.16 F(o=-5.6!,f=-3.2) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.134 -0.025 -1.819 1.00 0.00 N ATOM 2 CA GLY A 1 1.787 -1.355 -2.009 1.00 0.00 C ATOM 3 C GLY A 1 1.137 -1.976 -3.240 1.00 0.00 C ATOM 4 O GLY A 1 0.271 -1.347 -3.816 1.00 0.00 O ATOM 0 H1 GLY A 1 1.854 0.724 -1.857 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.434 0.129 -2.573 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.658 -0.001 -0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.862 -1.244 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.644 -1.987 -1.133 1.00 0.00 H new ATOM 10 N SER A 2 1.552 -3.156 -3.603 1.00 0.00 N ATOM 11 CA SER A 2 1.001 -3.871 -4.785 1.00 0.00 C ATOM 12 C SER A 2 0.171 -5.051 -4.261 1.00 0.00 C ATOM 13 O SER A 2 0.028 -5.211 -3.064 1.00 0.00 O ATOM 14 CB SER A 2 2.206 -4.325 -5.622 1.00 0.00 C ATOM 15 OG SER A 2 3.103 -4.835 -4.635 1.00 0.00 O ATOM 0 H SER A 2 2.279 -3.673 -3.108 1.00 0.00 H new ATOM 0 HA SER A 2 0.353 -3.255 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.929 -5.088 -6.349 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.646 -3.498 -6.179 1.00 0.00 H new ATOM 0 HG SER A 2 3.919 -5.158 -5.071 1.00 0.00 H new ATOM 21 N LYS A 3 -0.360 -5.842 -5.154 1.00 0.00 N ATOM 22 CA LYS A 3 -1.184 -7.019 -4.744 1.00 0.00 C ATOM 23 C LYS A 3 -0.557 -8.197 -5.499 1.00 0.00 C ATOM 24 O LYS A 3 -0.046 -7.992 -6.583 1.00 0.00 O ATOM 25 CB LYS A 3 -2.653 -6.738 -5.169 1.00 0.00 C ATOM 26 CG LYS A 3 -3.072 -5.363 -4.552 1.00 0.00 C ATOM 27 CD LYS A 3 -4.475 -4.931 -5.021 1.00 0.00 C ATOM 28 CE LYS A 3 -4.702 -3.460 -4.563 1.00 0.00 C ATOM 29 NZ LYS A 3 -5.988 -2.924 -5.108 1.00 0.00 N ATOM 0 H LYS A 3 -0.258 -5.723 -6.162 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.200 -7.225 -3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.738 -6.712 -6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.312 -7.532 -4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.057 -5.433 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.344 -4.602 -4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.556 -5.010 -6.105 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.237 -5.585 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.716 -3.412 -3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.872 -2.838 -4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.118 -1.942 -4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.962 -2.950 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.779 -3.506 -4.766 1.00 0.00 H new ATOM 43 N LYS A 4 -0.605 -9.377 -4.941 1.00 0.00 N ATOM 44 CA LYS A 4 -0.013 -10.567 -5.612 1.00 0.00 C ATOM 45 C LYS A 4 -1.009 -11.731 -5.470 1.00 0.00 C ATOM 46 O LYS A 4 -0.867 -12.576 -4.612 1.00 0.00 O ATOM 47 CB LYS A 4 1.358 -10.851 -4.930 1.00 0.00 C ATOM 48 CG LYS A 4 2.057 -12.032 -5.634 1.00 0.00 C ATOM 49 CD LYS A 4 3.538 -12.127 -5.203 1.00 0.00 C ATOM 50 CE LYS A 4 4.191 -13.313 -5.954 1.00 0.00 C ATOM 51 NZ LYS A 4 5.671 -13.339 -5.709 1.00 0.00 N ATOM 0 H LYS A 4 -1.036 -9.568 -4.036 1.00 0.00 H new ATOM 0 HA LYS A 4 0.166 -10.415 -6.677 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.989 -9.963 -4.977 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.209 -11.081 -3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.542 -12.962 -5.392 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.995 -11.905 -6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.060 -11.198 -5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.611 -12.274 -4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.745 -14.251 -5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.995 -13.227 -7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.093 -14.140 -6.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.094 -12.451 -6.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.852 -13.443 -4.690 1.00 0.00 H new ATOM 65 N PRO A 5 -2.005 -11.739 -6.322 1.00 0.00 N ATOM 66 CA PRO A 5 -3.042 -12.816 -6.372 1.00 0.00 C ATOM 67 C PRO A 5 -2.419 -14.217 -6.428 1.00 0.00 C ATOM 68 O PRO A 5 -2.987 -15.202 -5.999 1.00 0.00 O ATOM 69 CB PRO A 5 -3.872 -12.461 -7.609 1.00 0.00 C ATOM 70 CG PRO A 5 -3.742 -10.919 -7.671 1.00 0.00 C ATOM 71 CD PRO A 5 -2.256 -10.687 -7.349 1.00 0.00 C ATOM 0 HA PRO A 5 -3.659 -12.859 -5.474 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.483 -12.937 -8.509 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.910 -12.777 -7.505 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.008 -10.530 -8.654 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.394 -10.429 -6.947 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.622 -10.812 -8.227 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.072 -9.685 -6.963 1.00 0.00 H new ATOM 79 N VAL A 6 -1.235 -14.235 -6.977 1.00 0.00 N ATOM 80 CA VAL A 6 -0.462 -15.504 -7.133 1.00 0.00 C ATOM 81 C VAL A 6 0.795 -15.493 -6.235 1.00 0.00 C ATOM 82 O VAL A 6 1.761 -14.819 -6.546 1.00 0.00 O ATOM 83 CB VAL A 6 -0.057 -15.650 -8.622 1.00 0.00 C ATOM 84 CG1 VAL A 6 0.381 -17.068 -8.903 1.00 0.00 C ATOM 85 CG2 VAL A 6 -1.218 -15.271 -9.509 1.00 0.00 C ATOM 0 H VAL A 6 -0.759 -13.406 -7.332 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.080 -16.349 -6.828 1.00 0.00 H new ATOM 0 HB VAL A 6 0.777 -14.981 -8.833 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.664 -17.160 -9.952 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.236 -17.316 -8.274 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.440 -17.752 -8.687 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.927 -15.376 -10.554 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.064 -15.926 -9.301 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.503 -14.237 -9.314 1.00 0.00 H new ATOM 95 N PRO A 7 0.744 -16.230 -5.146 1.00 0.00 N ATOM 96 CA PRO A 7 1.952 -16.653 -4.378 1.00 0.00 C ATOM 97 C PRO A 7 2.958 -17.421 -5.243 1.00 0.00 C ATOM 98 O PRO A 7 2.834 -17.507 -6.450 1.00 0.00 O ATOM 99 CB PRO A 7 1.407 -17.504 -3.226 1.00 0.00 C ATOM 100 CG PRO A 7 -0.029 -16.958 -3.052 1.00 0.00 C ATOM 101 CD PRO A 7 -0.502 -16.734 -4.504 1.00 0.00 C ATOM 0 HA PRO A 7 2.517 -15.795 -4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.410 -18.566 -3.470 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.999 -17.384 -2.319 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.668 -17.667 -2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.040 -16.032 -2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.859 -17.655 -4.966 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.316 -16.011 -4.564 1.00 0.00 H new ATOM 109 N ILE A 8 3.931 -17.982 -4.586 1.00 0.00 N ATOM 110 CA ILE A 8 4.981 -18.758 -5.281 1.00 0.00 C ATOM 111 C ILE A 8 4.710 -20.219 -5.074 1.00 0.00 C ATOM 112 O ILE A 8 5.035 -20.782 -4.047 1.00 0.00 O ATOM 113 CB ILE A 8 6.352 -18.366 -4.718 1.00 0.00 C ATOM 114 CG1 ILE A 8 6.606 -16.948 -5.257 1.00 0.00 C ATOM 115 CG2 ILE A 8 7.460 -19.320 -5.113 1.00 0.00 C ATOM 116 CD1 ILE A 8 7.099 -16.919 -6.686 1.00 0.00 C ATOM 0 H ILE A 8 4.041 -17.932 -3.573 1.00 0.00 H new ATOM 0 HA ILE A 8 4.977 -18.546 -6.350 1.00 0.00 H new ATOM 0 HB ILE A 8 6.349 -18.406 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.683 -16.372 -5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.338 -16.453 -4.619 1.00 0.00 H new ATOM 0 HG21 ILE A 8 8.402 -18.983 -4.681 1.00 0.00 H new ATOM 0 HG22 ILE A 8 7.229 -20.319 -4.744 1.00 0.00 H new ATOM 0 HG23 ILE A 8 7.548 -19.346 -6.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.256 -15.886 -6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.039 -17.466 -6.758 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.358 -17.384 -7.336 1.00 0.00 H new ATOM 128 N ILE A 9 4.086 -20.831 -6.036 1.00 0.00 N ATOM 129 CA ILE A 9 3.838 -22.273 -5.843 1.00 0.00 C ATOM 130 C ILE A 9 5.236 -22.819 -6.059 1.00 0.00 C ATOM 131 O ILE A 9 5.983 -22.444 -6.945 1.00 0.00 O ATOM 132 CB ILE A 9 2.825 -22.724 -6.886 1.00 0.00 C ATOM 133 CG1 ILE A 9 1.432 -22.754 -6.232 1.00 0.00 C ATOM 134 CG2 ILE A 9 3.155 -24.045 -7.531 1.00 0.00 C ATOM 135 CD1 ILE A 9 1.229 -24.021 -5.432 1.00 0.00 C ATOM 0 H ILE A 9 3.752 -20.417 -6.906 1.00 0.00 H new ATOM 0 HA ILE A 9 3.416 -22.592 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 9 2.850 -22.004 -7.704 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.314 -21.887 -5.581 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.664 -22.681 -7.002 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.386 -24.296 -8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.121 -23.974 -8.031 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.197 -24.822 -6.768 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.236 -24.012 -4.983 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.322 -24.885 -6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.982 -24.080 -4.646 1.00 0.00 H new ATOM 147 N TYR A 10 5.487 -23.720 -5.186 1.00 0.00 N ATOM 148 CA TYR A 10 6.772 -24.419 -5.124 1.00 0.00 C ATOM 149 C TYR A 10 6.479 -25.894 -5.245 1.00 0.00 C ATOM 150 O TYR A 10 6.136 -26.562 -4.283 1.00 0.00 O ATOM 151 CB TYR A 10 7.410 -24.038 -3.781 1.00 0.00 C ATOM 152 CG TYR A 10 8.908 -24.163 -3.958 1.00 0.00 C ATOM 153 CD1 TYR A 10 9.545 -23.328 -4.855 1.00 0.00 C ATOM 154 CD2 TYR A 10 9.632 -25.094 -3.254 1.00 0.00 C ATOM 155 CE1 TYR A 10 10.893 -23.425 -5.054 1.00 0.00 C ATOM 156 CE2 TYR A 10 10.984 -25.188 -3.453 1.00 0.00 C ATOM 157 CZ TYR A 10 11.608 -24.355 -4.351 1.00 0.00 C ATOM 158 OH TYR A 10 12.967 -24.476 -4.543 1.00 0.00 O ATOM 0 H TYR A 10 4.819 -24.017 -4.475 1.00 0.00 H new ATOM 0 HA TYR A 10 7.467 -24.152 -5.921 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.138 -23.021 -3.498 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.058 -24.695 -2.986 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.973 -22.593 -5.403 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.139 -25.747 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.389 -22.774 -5.759 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.561 -25.918 -2.904 1.00 0.00 H new ATOM 0 HH TYR A 10 13.318 -25.184 -3.963 1.00 0.00 H new ATOM 168 N CYS A 11 6.612 -26.371 -6.449 1.00 0.00 N ATOM 169 CA CYS A 11 6.353 -27.787 -6.683 1.00 0.00 C ATOM 170 C CYS A 11 7.652 -28.519 -6.886 1.00 0.00 C ATOM 171 O CYS A 11 8.501 -28.140 -7.673 1.00 0.00 O ATOM 172 CB CYS A 11 5.505 -27.917 -7.895 1.00 0.00 C ATOM 173 SG CYS A 11 3.929 -27.031 -7.939 1.00 0.00 S ATOM 0 H CYS A 11 6.889 -25.831 -7.269 1.00 0.00 H new ATOM 0 HA CYS A 11 5.842 -28.219 -5.823 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.095 -27.588 -8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.295 -28.976 -8.041 1.00 0.00 H new ATOM 178 N ASN A 12 7.747 -29.583 -6.154 1.00 0.00 N ATOM 179 CA ASN A 12 8.934 -30.446 -6.203 1.00 0.00 C ATOM 180 C ASN A 12 8.484 -31.610 -7.043 1.00 0.00 C ATOM 181 O ASN A 12 8.534 -32.744 -6.608 1.00 0.00 O ATOM 182 CB ASN A 12 9.320 -30.930 -4.818 1.00 0.00 C ATOM 183 CG ASN A 12 10.717 -31.530 -4.956 1.00 0.00 C ATOM 184 OD1 ASN A 12 11.641 -30.874 -5.392 1.00 0.00 O ATOM 185 ND2 ASN A 12 10.970 -32.754 -4.622 1.00 0.00 N ATOM 0 H ASN A 12 7.025 -29.895 -5.505 1.00 0.00 H new ATOM 0 HA ASN A 12 9.807 -29.929 -6.600 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.318 -30.108 -4.103 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.611 -31.673 -4.452 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.913 -33.128 -4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.227 -33.345 -4.251 1.00 0.00 H new ATOM 192 N ARG A 13 8.044 -31.277 -8.233 1.00 0.00 N ATOM 193 CA ARG A 13 7.558 -32.311 -9.203 1.00 0.00 C ATOM 194 C ARG A 13 8.389 -33.597 -9.093 1.00 0.00 C ATOM 195 O ARG A 13 7.872 -34.687 -9.235 1.00 0.00 O ATOM 196 CB ARG A 13 7.624 -31.709 -10.622 1.00 0.00 C ATOM 197 CG ARG A 13 6.477 -30.655 -10.807 1.00 0.00 C ATOM 198 CD ARG A 13 5.077 -31.358 -10.778 1.00 0.00 C ATOM 199 NE ARG A 13 4.013 -30.366 -11.141 1.00 0.00 N ATOM 200 CZ ARG A 13 3.231 -30.604 -12.159 1.00 0.00 C ATOM 201 NH1 ARG A 13 3.664 -30.290 -13.341 1.00 0.00 N ATOM 202 NH2 ARG A 13 2.069 -31.142 -11.932 1.00 0.00 N ATOM 0 H ARG A 13 8.000 -30.318 -8.579 1.00 0.00 H new ATOM 0 HA ARG A 13 6.528 -32.586 -8.975 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.593 -31.237 -10.782 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.528 -32.499 -11.367 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.531 -29.907 -10.016 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.607 -30.129 -11.753 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.063 -32.194 -11.477 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.884 -31.768 -9.787 1.00 0.00 H new ATOM 0 HE ARG A 13 3.901 -29.511 -10.596 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.588 -29.872 -13.451 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.081 -30.461 -14.160 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.789 -31.367 -10.977 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.438 -31.339 -12.709 1.00 0.00 H new ATOM 216 N ARG A 14 9.657 -33.397 -8.834 1.00 0.00 N ATOM 217 CA ARG A 14 10.634 -34.517 -8.676 1.00 0.00 C ATOM 218 C ARG A 14 10.013 -35.610 -7.762 1.00 0.00 C ATOM 219 O ARG A 14 9.990 -36.774 -8.105 1.00 0.00 O ATOM 220 CB ARG A 14 11.948 -33.912 -8.073 1.00 0.00 C ATOM 221 CG ARG A 14 12.519 -32.875 -9.100 1.00 0.00 C ATOM 222 CD ARG A 14 13.948 -32.351 -8.746 1.00 0.00 C ATOM 223 NE ARG A 14 13.941 -31.604 -7.439 1.00 0.00 N ATOM 224 CZ ARG A 14 14.371 -30.369 -7.347 1.00 0.00 C ATOM 225 NH1 ARG A 14 15.479 -30.051 -7.954 1.00 0.00 N ATOM 226 NH2 ARG A 14 13.661 -29.532 -6.650 1.00 0.00 N ATOM 0 H ARG A 14 10.068 -32.470 -8.722 1.00 0.00 H new ATOM 0 HA ARG A 14 10.870 -34.992 -9.628 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.742 -33.429 -7.118 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.677 -34.699 -7.881 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.546 -33.335 -10.088 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.837 -32.027 -9.162 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.642 -33.189 -8.686 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.306 -31.697 -9.541 1.00 0.00 H new ATOM 0 HE ARG A 14 13.592 -32.072 -6.602 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.990 -30.756 -8.485 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.835 -29.097 -7.898 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.802 -29.845 -6.198 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.963 -28.562 -6.555 1.00 0.00 H new ATOM 240 N THR A 15 9.519 -35.213 -6.620 1.00 0.00 N ATOM 241 CA THR A 15 8.889 -36.181 -5.663 1.00 0.00 C ATOM 242 C THR A 15 7.392 -35.827 -5.634 1.00 0.00 C ATOM 243 O THR A 15 6.711 -36.003 -4.633 1.00 0.00 O ATOM 244 CB THR A 15 9.520 -35.994 -4.269 1.00 0.00 C ATOM 245 OG1 THR A 15 9.149 -34.680 -3.859 1.00 0.00 O ATOM 246 CG2 THR A 15 11.023 -35.921 -4.381 1.00 0.00 C ATOM 0 H THR A 15 9.524 -34.244 -6.301 1.00 0.00 H new ATOM 0 HA THR A 15 9.039 -37.219 -5.960 1.00 0.00 H new ATOM 0 HB THR A 15 9.208 -36.804 -3.610 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.172 -34.607 -3.840 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.456 -35.789 -3.389 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.400 -36.844 -4.822 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.300 -35.077 -5.013 1.00 0.00 H new ATOM 254 N GLY A 16 6.975 -35.333 -6.770 1.00 0.00 N ATOM 255 CA GLY A 16 5.578 -34.893 -7.056 1.00 0.00 C ATOM 256 C GLY A 16 4.868 -34.392 -5.841 1.00 0.00 C ATOM 257 O GLY A 16 3.855 -34.934 -5.435 1.00 0.00 O ATOM 0 H GLY A 16 7.598 -35.210 -7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.597 -34.106 -7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.019 -35.727 -7.480 1.00 0.00 H new ATOM 261 N LYS A 17 5.432 -33.367 -5.275 1.00 0.00 N ATOM 262 CA LYS A 17 4.797 -32.808 -4.080 1.00 0.00 C ATOM 263 C LYS A 17 4.961 -31.323 -4.229 1.00 0.00 C ATOM 264 O LYS A 17 6.060 -30.836 -4.405 1.00 0.00 O ATOM 265 CB LYS A 17 5.524 -33.357 -2.865 1.00 0.00 C ATOM 266 CG LYS A 17 4.465 -33.703 -1.821 1.00 0.00 C ATOM 267 CD LYS A 17 5.026 -34.647 -0.724 1.00 0.00 C ATOM 268 CE LYS A 17 5.684 -35.929 -1.320 1.00 0.00 C ATOM 269 NZ LYS A 17 4.918 -36.448 -2.502 1.00 0.00 N ATOM 0 H LYS A 17 6.287 -32.907 -5.587 1.00 0.00 H new ATOM 0 HA LYS A 17 3.744 -33.061 -3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.104 -34.240 -3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.225 -32.621 -2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.097 -32.787 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.614 -34.178 -2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.762 -34.108 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.219 -34.936 -0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.708 -35.707 -1.619 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.737 -36.701 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.899 -37.487 -2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.944 -36.083 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.379 -36.133 -3.380 1.00 0.00 H new ATOM 283 N CYS A 18 3.863 -30.641 -4.184 1.00 0.00 N ATOM 284 CA CYS A 18 3.903 -29.172 -4.309 1.00 0.00 C ATOM 285 C CYS A 18 3.161 -28.590 -3.148 1.00 0.00 C ATOM 286 O CYS A 18 2.247 -29.158 -2.576 1.00 0.00 O ATOM 287 CB CYS A 18 3.220 -28.701 -5.562 1.00 0.00 C ATOM 288 SG CYS A 18 3.386 -26.959 -5.996 1.00 0.00 S ATOM 0 H CYS A 18 2.933 -31.042 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 18 4.947 -28.859 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.600 -29.293 -6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.157 -28.925 -5.470 1.00 0.00 H new ATOM 293 N GLN A 19 3.648 -27.430 -2.882 1.00 0.00 N ATOM 294 CA GLN A 19 3.164 -26.545 -1.790 1.00 0.00 C ATOM 295 C GLN A 19 3.372 -25.137 -2.325 1.00 0.00 C ATOM 296 O GLN A 19 3.892 -24.982 -3.410 1.00 0.00 O ATOM 297 CB GLN A 19 4.009 -26.760 -0.502 1.00 0.00 C ATOM 298 CG GLN A 19 5.406 -27.390 -0.806 1.00 0.00 C ATOM 299 CD GLN A 19 5.298 -28.903 -1.058 1.00 0.00 C ATOM 300 OE1 GLN A 19 4.219 -29.559 -0.740 1.00 0.00 O flip ATOM 301 NE2 GLN A 19 6.204 -29.539 -1.553 1.00 0.00 N flip ATOM 0 H GLN A 19 4.419 -27.024 -3.413 1.00 0.00 H new ATOM 0 HA GLN A 19 2.126 -26.744 -1.523 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.147 -25.804 0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.463 -27.407 0.184 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.843 -26.905 -1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.079 -27.207 0.031 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.070 -29.070 -1.819 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.100 -30.543 -1.703 1.00 0.00 H new ATOM 310 N ARG A 20 2.978 -24.124 -1.603 1.00 0.00 N ATOM 311 CA ARG A 20 3.154 -22.763 -2.044 1.00 0.00 C ATOM 312 C ARG A 20 3.771 -21.964 -0.918 1.00 0.00 C ATOM 313 O ARG A 20 3.538 -22.254 0.241 1.00 0.00 O ATOM 314 CB ARG A 20 1.808 -22.220 -2.422 1.00 0.00 C ATOM 315 CG ARG A 20 0.815 -22.144 -1.242 1.00 0.00 C ATOM 316 CD ARG A 20 -0.634 -22.138 -1.761 1.00 0.00 C ATOM 317 NE ARG A 20 -0.734 -21.284 -2.999 1.00 0.00 N ATOM 318 CZ ARG A 20 -1.385 -21.705 -4.045 1.00 0.00 C ATOM 319 NH1 ARG A 20 -2.449 -22.425 -3.844 1.00 0.00 N ATOM 320 NH2 ARG A 20 -0.950 -21.392 -5.229 1.00 0.00 N ATOM 0 H ARG A 20 2.526 -24.216 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 20 3.816 -22.705 -2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.934 -21.223 -2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.380 -22.846 -3.205 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.966 -22.993 -0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.003 -21.243 -0.658 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.953 -23.156 -1.985 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.304 -21.756 -0.990 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.287 -20.367 -3.017 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.746 -22.641 -2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.986 -22.774 -4.638 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.109 -20.824 -5.330 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.450 -21.715 -6.058 1.00 0.00 H new ATOM 334 N MET A 21 4.531 -21.004 -1.339 1.00 0.00 N ATOM 335 CA MET A 21 5.233 -20.085 -0.398 1.00 0.00 C ATOM 336 C MET A 21 4.871 -18.635 -0.779 1.00 0.00 C ATOM 337 O MET A 21 4.334 -18.467 -1.862 1.00 0.00 O ATOM 338 CB MET A 21 6.745 -20.329 -0.530 1.00 0.00 C ATOM 339 CG MET A 21 7.056 -21.818 -0.258 1.00 0.00 C ATOM 340 SD MET A 21 8.779 -22.352 -0.408 1.00 0.00 S ATOM 341 CE MET A 21 9.295 -22.032 1.300 1.00 0.00 C ATOM 342 OXT MET A 21 5.151 -17.764 0.024 1.00 0.00 O ATOM 0 H MET A 21 4.704 -20.807 -2.325 1.00 0.00 H new ATOM 0 HA MET A 21 4.935 -20.262 0.635 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.082 -20.053 -1.529 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.288 -19.699 0.175 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.717 -22.054 0.751 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.457 -22.418 -0.943 1.00 0.00 H new ATOM 0 HE1 MET A 21 10.345 -22.300 1.419 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.162 -20.974 1.528 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.689 -22.629 1.981 1.00 0.00 H new TER 352 MET A 21