USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 5 CYS SG : rot -163:sc= -1.1! USER MOD Set 1.2: A 8 CYS SG : rot -68:sc= -0.997! USER MOD Set 1.3: A 26 HIS : no HD1:sc= 0.205 K(o=-1.5,f=-6!) USER MOD Set 1.4: A 29 CYS SG : rot -80:sc= 0.344 USER MOD Single : A 2 ASN : amide:sc= -0.114 K(o=-0.11,f=-0.97) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 65:sc= 1.28 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.835 K(o=0.83,f=-0.13) USER MOD Single : A 20 CYS SG : rot -131:sc= -0.0764 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 1.3 (180deg=1.11) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc=-0.00281 (180deg=-0.161) USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 2 5.205 8.960 -5.572 1.00 1.90 N ATOM 25 CA ASN A 2 5.099 7.545 -5.197 1.00 1.58 C ATOM 26 C ASN A 2 3.648 7.173 -4.912 1.00 1.34 C ATOM 27 O ASN A 2 2.858 8.072 -4.611 1.00 1.44 O ATOM 28 CB ASN A 2 6.021 7.225 -4.002 1.00 1.50 C ATOM 29 CG ASN A 2 7.389 6.778 -4.490 1.00 1.67 C ATOM 30 OD1 ASN A 2 7.490 5.911 -5.357 1.00 1.80 O ATOM 31 ND2 ASN A 2 8.460 7.357 -3.978 1.00 2.01 N ATOM 0 HA ASN A 2 5.434 6.935 -6.036 1.00 1.58 H new ATOM 0 HB2 ASN A 2 6.124 8.106 -3.369 1.00 1.50 H new ATOM 0 HB3 ASN A 2 5.573 6.443 -3.389 1.00 1.50 H new ATOM 0 HD21 ASN A 2 9.389 7.087 -4.301 1.00 2.01 H new ATOM 0 HD22 ASN A 2 8.358 8.074 -3.260 1.00 2.01 H new ATOM 38 N PRO A 3 3.283 5.879 -4.995 1.00 1.15 N ATOM 39 CA PRO A 3 1.910 5.434 -4.795 1.00 0.91 C ATOM 40 C PRO A 3 1.427 5.714 -3.373 1.00 0.74 C ATOM 41 O PRO A 3 2.235 5.796 -2.447 1.00 0.84 O ATOM 42 CB PRO A 3 1.907 3.933 -5.097 1.00 1.09 C ATOM 43 CG PRO A 3 3.364 3.501 -4.986 1.00 1.28 C ATOM 44 CD PRO A 3 4.138 4.757 -5.364 1.00 1.28 C ATOM 0 HA PRO A 3 1.225 5.973 -5.449 1.00 0.91 H new ATOM 0 HB2 PRO A 3 1.280 3.390 -4.390 1.00 1.09 H new ATOM 0 HB3 PRO A 3 1.511 3.732 -6.093 1.00 1.09 H new ATOM 0 HG2 PRO A 3 3.608 3.168 -3.977 1.00 1.28 H new ATOM 0 HG3 PRO A 3 3.589 2.673 -5.658 1.00 1.28 H new ATOM 0 HD2 PRO A 3 5.091 4.802 -4.837 1.00 1.28 H new ATOM 0 HD3 PRO A 3 4.363 4.771 -6.430 1.00 1.28 H new ATOM 52 N ASN A 4 0.106 5.792 -3.189 1.00 0.60 N ATOM 53 CA ASN A 4 -0.515 6.011 -1.888 1.00 0.54 C ATOM 54 C ASN A 4 -1.271 4.768 -1.453 1.00 0.46 C ATOM 55 O ASN A 4 -2.005 4.160 -2.237 1.00 0.57 O ATOM 56 CB ASN A 4 -1.462 7.212 -1.901 1.00 0.73 C ATOM 57 CG ASN A 4 -0.718 8.497 -1.611 1.00 1.11 C ATOM 58 OD1 ASN A 4 -0.127 8.652 -0.549 1.00 1.72 O ATOM 59 ND2 ASN A 4 -0.729 9.441 -2.529 1.00 1.69 N ATOM 0 H ASN A 4 -0.566 5.703 -3.951 1.00 0.60 H new ATOM 0 HA ASN A 4 0.284 6.223 -1.178 1.00 0.54 H new ATOM 0 HB2 ASN A 4 -1.951 7.283 -2.873 1.00 0.73 H new ATOM 0 HB3 ASN A 4 -2.247 7.068 -1.159 1.00 0.73 H new ATOM 0 HD21 ASN A 4 -0.240 10.320 -2.362 1.00 1.69 H new ATOM 0 HD22 ASN A 4 -1.227 9.293 -3.407 1.00 1.69 H new ATOM 66 N CYS A 5 -1.159 4.445 -0.171 1.00 0.41 N ATOM 67 CA CYS A 5 -2.013 3.522 0.544 1.00 0.40 C ATOM 68 C CYS A 5 -3.400 4.163 0.565 1.00 0.56 C ATOM 69 O CYS A 5 -3.577 5.222 1.168 1.00 0.77 O ATOM 70 CB CYS A 5 -1.399 3.420 1.938 1.00 0.43 C ATOM 71 SG CYS A 5 -2.236 2.296 3.085 1.00 0.42 S ATOM 0 H CYS A 5 -0.431 4.843 0.423 1.00 0.41 H new ATOM 0 HA CYS A 5 -2.098 2.526 0.109 1.00 0.40 H new ATOM 0 HB2 CYS A 5 -0.362 3.099 1.836 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -1.382 4.416 2.381 1.00 0.43 H new ATOM 0 HG CYS A 5 -1.861 2.559 4.302 1.00 0.42 H new ATOM 76 N ALA A 6 -4.383 3.571 -0.112 1.00 0.78 N ATOM 77 CA ALA A 6 -5.706 4.178 -0.193 1.00 1.19 C ATOM 78 C ALA A 6 -6.477 4.115 1.136 1.00 1.13 C ATOM 79 O ALA A 6 -7.600 4.624 1.188 1.00 1.47 O ATOM 80 CB ALA A 6 -6.505 3.567 -1.350 1.00 1.69 C ATOM 0 H ALA A 6 -4.289 2.683 -0.606 1.00 0.78 H new ATOM 0 HA ALA A 6 -5.563 5.239 -0.398 1.00 1.19 H new ATOM 0 HB1 ALA A 6 -7.490 4.031 -1.397 1.00 1.69 H new ATOM 0 HB2 ALA A 6 -5.977 3.740 -2.288 1.00 1.69 H new ATOM 0 HB3 ALA A 6 -6.616 2.495 -1.189 1.00 1.69 H new ATOM 86 N ARG A 7 -5.929 3.499 2.194 1.00 0.80 N ATOM 87 CA ARG A 7 -6.589 3.376 3.495 1.00 0.73 C ATOM 88 C ARG A 7 -6.168 4.506 4.426 1.00 0.76 C ATOM 89 O ARG A 7 -7.026 5.003 5.161 1.00 0.99 O ATOM 90 CB ARG A 7 -6.275 2.006 4.137 1.00 0.73 C ATOM 91 CG ARG A 7 -7.381 0.963 3.920 1.00 1.54 C ATOM 92 CD ARG A 7 -8.622 1.224 4.783 1.00 2.37 C ATOM 93 NE ARG A 7 -9.696 0.274 4.463 1.00 3.54 N ATOM 94 CZ ARG A 7 -9.961 -0.903 5.043 1.00 4.32 C ATOM 95 NH1 ARG A 7 -9.249 -1.374 6.060 1.00 4.29 N ATOM 96 NH2 ARG A 7 -10.983 -1.604 4.576 1.00 5.79 N ATOM 0 H ARG A 7 -5.005 3.069 2.166 1.00 0.80 H new ATOM 0 HA ARG A 7 -7.665 3.446 3.335 1.00 0.73 H new ATOM 0 HB2 ARG A 7 -5.341 1.625 3.724 1.00 0.73 H new ATOM 0 HB3 ARG A 7 -6.119 2.142 5.207 1.00 0.73 H new ATOM 0 HG2 ARG A 7 -7.669 0.959 2.869 1.00 1.54 H new ATOM 0 HG3 ARG A 7 -6.989 -0.028 4.146 1.00 1.54 H new ATOM 0 HD2 ARG A 7 -8.360 1.140 5.838 1.00 2.37 H new ATOM 0 HD3 ARG A 7 -8.973 2.243 4.622 1.00 2.37 H new ATOM 0 HE ARG A 7 -10.319 0.546 3.702 1.00 3.54 H new ATOM 0 HH11 ARG A 7 -8.466 -0.834 6.428 1.00 4.29 H new ATOM 0 HH12 ARG A 7 -9.485 -2.276 6.473 1.00 4.29 H new ATOM 0 HH21 ARG A 7 -11.537 -1.242 3.800 1.00 5.79 H new ATOM 0 HH22 ARG A 7 -11.216 -2.506 4.992 1.00 5.79 H new ATOM 110 N CYS A 8 -4.893 4.899 4.432 1.00 0.70 N ATOM 111 CA CYS A 8 -4.377 5.941 5.309 1.00 0.68 C ATOM 112 C CYS A 8 -4.108 7.244 4.532 1.00 0.65 C ATOM 113 O CYS A 8 -4.041 8.322 5.130 1.00 0.89 O ATOM 114 CB CYS A 8 -3.122 5.370 5.976 1.00 0.59 C ATOM 115 SG CYS A 8 -1.903 5.166 4.668 1.00 0.57 S ATOM 0 H CYS A 8 -4.185 4.495 3.819 1.00 0.70 H new ATOM 0 HA CYS A 8 -5.105 6.217 6.072 1.00 0.68 H new ATOM 0 HB2 CYS A 8 -2.753 6.043 6.750 1.00 0.59 H new ATOM 0 HB3 CYS A 8 -3.338 4.417 6.459 1.00 0.59 H new ATOM 0 HG CYS A 8 -2.286 4.222 3.861 1.00 0.57 H new ATOM 120 N GLY A 9 -3.858 7.149 3.223 1.00 0.64 N ATOM 121 CA GLY A 9 -3.450 8.253 2.373 1.00 0.67 C ATOM 122 C GLY A 9 -1.960 8.577 2.484 1.00 0.55 C ATOM 123 O GLY A 9 -1.563 9.658 2.052 1.00 0.72 O ATOM 0 H GLY A 9 -3.939 6.268 2.716 1.00 0.64 H new ATOM 0 HA2 GLY A 9 -3.687 8.013 1.337 1.00 0.67 H new ATOM 0 HA3 GLY A 9 -4.029 9.139 2.635 1.00 0.67 H new ATOM 127 N LYS A 10 -1.131 7.729 3.098 1.00 0.49 N ATOM 128 CA LYS A 10 0.308 7.952 3.212 1.00 0.60 C ATOM 129 C LYS A 10 1.010 7.230 2.057 1.00 0.57 C ATOM 130 O LYS A 10 0.558 6.169 1.614 1.00 0.54 O ATOM 131 CB LYS A 10 0.803 7.439 4.575 1.00 0.79 C ATOM 132 CG LYS A 10 0.045 7.992 5.800 1.00 0.97 C ATOM 133 CD LYS A 10 0.832 9.042 6.587 1.00 1.36 C ATOM 134 CE LYS A 10 0.895 10.379 5.845 1.00 2.66 C ATOM 135 NZ LYS A 10 1.700 11.367 6.586 1.00 3.51 N ATOM 0 H LYS A 10 -1.445 6.861 3.533 1.00 0.49 H new ATOM 0 HA LYS A 10 0.536 9.016 3.152 1.00 0.60 H new ATOM 0 HB2 LYS A 10 0.731 6.351 4.584 1.00 0.79 H new ATOM 0 HB3 LYS A 10 1.859 7.689 4.678 1.00 0.79 H new ATOM 0 HG2 LYS A 10 -0.896 8.430 5.467 1.00 0.97 H new ATOM 0 HG3 LYS A 10 -0.206 7.165 6.465 1.00 0.97 H new ATOM 0 HD2 LYS A 10 0.368 9.189 7.562 1.00 1.36 H new ATOM 0 HD3 LYS A 10 1.844 8.678 6.767 1.00 1.36 H new ATOM 0 HE2 LYS A 10 1.324 10.227 4.854 1.00 2.66 H new ATOM 0 HE3 LYS A 10 -0.114 10.765 5.700 1.00 2.66 H new ATOM 0 HZ1 LYS A 10 1.724 12.262 6.057 1.00 3.51 H new ATOM 0 HZ2 LYS A 10 1.276 11.529 7.522 1.00 3.51 H new ATOM 0 HZ3 LYS A 10 2.669 11.008 6.702 1.00 3.51 H new ATOM 149 N ILE A 11 2.111 7.804 1.571 1.00 0.62 N ATOM 150 CA ILE A 11 2.935 7.225 0.515 1.00 0.63 C ATOM 151 C ILE A 11 3.423 5.815 0.887 1.00 0.63 C ATOM 152 O ILE A 11 3.659 5.512 2.061 1.00 0.66 O ATOM 153 CB ILE A 11 4.036 8.235 0.085 1.00 0.68 C ATOM 154 CG1 ILE A 11 3.772 8.672 -1.371 1.00 1.27 C ATOM 155 CG2 ILE A 11 5.478 7.717 0.251 1.00 0.66 C ATOM 156 CD1 ILE A 11 4.567 9.908 -1.806 1.00 1.67 C ATOM 0 H ILE A 11 2.460 8.701 1.908 1.00 0.62 H new ATOM 0 HA ILE A 11 2.336 7.057 -0.380 1.00 0.63 H new ATOM 0 HB ILE A 11 3.968 9.086 0.763 1.00 0.68 H new ATOM 0 HG12 ILE A 11 4.014 7.844 -2.037 1.00 1.27 H new ATOM 0 HG13 ILE A 11 2.708 8.877 -1.491 1.00 1.27 H new ATOM 0 HG21 ILE A 11 6.180 8.485 -0.072 1.00 0.66 H new ATOM 0 HG22 ILE A 11 5.660 7.477 1.299 1.00 0.66 H new ATOM 0 HG23 ILE A 11 5.615 6.822 -0.356 1.00 0.66 H new ATOM 0 HD11 ILE A 11 4.325 10.150 -2.841 1.00 1.67 H new ATOM 0 HD12 ILE A 11 4.308 10.751 -1.166 1.00 1.67 H new ATOM 0 HD13 ILE A 11 5.634 9.703 -1.721 1.00 1.67 H new ATOM 168 N VAL A 12 3.624 4.976 -0.126 1.00 0.62 N ATOM 169 CA VAL A 12 4.031 3.577 -0.041 1.00 0.58 C ATOM 170 C VAL A 12 5.436 3.432 -0.656 1.00 0.59 C ATOM 171 O VAL A 12 5.956 4.365 -1.275 1.00 1.36 O ATOM 172 CB VAL A 12 2.914 2.731 -0.705 1.00 0.65 C ATOM 173 CG1 VAL A 12 3.240 1.247 -0.883 1.00 0.68 C ATOM 174 CG2 VAL A 12 1.628 2.785 0.130 1.00 0.82 C ATOM 0 H VAL A 12 3.498 5.276 -1.093 1.00 0.62 H new ATOM 0 HA VAL A 12 4.132 3.209 0.980 1.00 0.58 H new ATOM 0 HB VAL A 12 2.804 3.180 -1.692 1.00 0.65 H new ATOM 0 HG11 VAL A 12 2.397 0.743 -1.355 1.00 0.68 H new ATOM 0 HG12 VAL A 12 4.124 1.142 -1.512 1.00 0.68 H new ATOM 0 HG13 VAL A 12 3.432 0.797 0.091 1.00 0.68 H new ATOM 0 HG21 VAL A 12 0.856 2.185 -0.352 1.00 0.82 H new ATOM 0 HG22 VAL A 12 1.825 2.390 1.127 1.00 0.82 H new ATOM 0 HG23 VAL A 12 1.289 3.818 0.209 1.00 0.82 H new ATOM 184 N TYR A 13 6.070 2.272 -0.458 1.00 0.64 N ATOM 185 CA TYR A 13 7.460 1.996 -0.804 1.00 0.69 C ATOM 186 C TYR A 13 7.533 0.701 -1.616 1.00 0.69 C ATOM 187 O TYR A 13 6.816 -0.249 -1.269 1.00 0.83 O ATOM 188 CB TYR A 13 8.292 1.854 0.481 1.00 1.15 C ATOM 189 CG TYR A 13 8.261 3.077 1.375 1.00 1.57 C ATOM 190 CD1 TYR A 13 7.232 3.231 2.324 1.00 2.83 C ATOM 191 CD2 TYR A 13 9.242 4.076 1.235 1.00 1.73 C ATOM 192 CE1 TYR A 13 7.155 4.400 3.097 1.00 3.29 C ATOM 193 CE2 TYR A 13 9.183 5.238 2.021 1.00 2.08 C ATOM 194 CZ TYR A 13 8.125 5.414 2.937 1.00 2.57 C ATOM 195 OH TYR A 13 8.086 6.519 3.727 1.00 3.13 O ATOM 0 H TYR A 13 5.606 1.469 -0.034 1.00 0.64 H new ATOM 0 HA TYR A 13 7.859 2.818 -1.399 1.00 0.69 H new ATOM 0 HB2 TYR A 13 7.927 0.996 1.045 1.00 1.15 H new ATOM 0 HB3 TYR A 13 9.326 1.641 0.210 1.00 1.15 H new ATOM 0 HD1 TYR A 13 6.500 2.448 2.457 1.00 2.83 H new ATOM 0 HD2 TYR A 13 10.042 3.949 0.521 1.00 1.73 H new ATOM 0 HE1 TYR A 13 6.356 4.524 3.813 1.00 3.29 H new ATOM 0 HE2 TYR A 13 9.946 5.996 1.924 1.00 2.08 H new ATOM 0 HH TYR A 13 8.824 7.118 3.489 1.00 3.13 H new ATOM 205 N PRO A 14 8.405 0.617 -2.640 1.00 0.75 N ATOM 206 CA PRO A 14 8.621 -0.585 -3.425 1.00 0.92 C ATOM 207 C PRO A 14 9.405 -1.596 -2.591 1.00 1.06 C ATOM 208 O PRO A 14 10.632 -1.656 -2.597 1.00 2.21 O ATOM 209 CB PRO A 14 9.344 -0.144 -4.684 1.00 1.28 C ATOM 210 CG PRO A 14 10.163 1.051 -4.207 1.00 1.19 C ATOM 211 CD PRO A 14 9.268 1.680 -3.136 1.00 0.81 C ATOM 0 HA PRO A 14 7.696 -1.087 -3.708 1.00 0.92 H new ATOM 0 HB2 PRO A 14 9.979 -0.935 -5.083 1.00 1.28 H new ATOM 0 HB3 PRO A 14 8.646 0.134 -5.474 1.00 1.28 H new ATOM 0 HG2 PRO A 14 11.125 0.743 -3.798 1.00 1.19 H new ATOM 0 HG3 PRO A 14 10.370 1.748 -5.019 1.00 1.19 H new ATOM 0 HD2 PRO A 14 9.867 2.101 -2.329 1.00 0.81 H new ATOM 0 HD3 PRO A 14 8.678 2.495 -3.554 1.00 0.81 H new ATOM 219 N THR A 15 8.640 -2.333 -1.810 1.00 1.82 N ATOM 220 CA THR A 15 8.967 -3.391 -0.871 1.00 1.99 C ATOM 221 C THR A 15 7.636 -3.698 -0.197 1.00 1.97 C ATOM 222 O THR A 15 7.082 -4.775 -0.394 1.00 2.87 O ATOM 223 CB THR A 15 10.065 -2.959 0.126 1.00 2.10 C ATOM 224 OG1 THR A 15 11.333 -3.085 -0.478 1.00 2.98 O ATOM 225 CG2 THR A 15 10.099 -3.796 1.411 1.00 2.95 C ATOM 0 H THR A 15 7.631 -2.181 -1.822 1.00 1.82 H new ATOM 0 HA THR A 15 9.391 -4.272 -1.353 1.00 1.99 H new ATOM 0 HB THR A 15 9.828 -1.929 0.392 1.00 2.10 H new ATOM 0 HG1 THR A 15 11.405 -2.452 -1.222 1.00 2.98 H new ATOM 0 HG21 THR A 15 10.895 -3.433 2.061 1.00 2.95 H new ATOM 0 HG22 THR A 15 9.142 -3.710 1.927 1.00 2.95 H new ATOM 0 HG23 THR A 15 10.283 -4.841 1.160 1.00 2.95 H new ATOM 233 N GLU A 16 7.094 -2.733 0.557 1.00 1.12 N ATOM 234 CA GLU A 16 5.939 -2.992 1.403 1.00 1.11 C ATOM 235 C GLU A 16 4.664 -3.161 0.590 1.00 1.15 C ATOM 236 O GLU A 16 3.795 -3.898 1.031 1.00 1.77 O ATOM 237 CB GLU A 16 5.734 -1.864 2.425 1.00 1.14 C ATOM 238 CG GLU A 16 4.815 -2.365 3.544 1.00 1.85 C ATOM 239 CD GLU A 16 5.021 -1.593 4.838 1.00 2.08 C ATOM 240 OE1 GLU A 16 6.154 -1.629 5.375 1.00 2.63 O ATOM 241 OE2 GLU A 16 4.034 -1.017 5.333 1.00 2.87 O ATOM 0 H GLU A 16 7.440 -1.774 0.594 1.00 1.12 H new ATOM 0 HA GLU A 16 6.146 -3.925 1.927 1.00 1.11 H new ATOM 0 HB2 GLU A 16 6.693 -1.551 2.837 1.00 1.14 H new ATOM 0 HB3 GLU A 16 5.296 -0.992 1.940 1.00 1.14 H new ATOM 0 HG2 GLU A 16 3.776 -2.273 3.228 1.00 1.85 H new ATOM 0 HG3 GLU A 16 5.002 -3.424 3.720 1.00 1.85 H new ATOM 248 N LYS A 17 4.584 -2.479 -0.558 1.00 0.93 N ATOM 249 CA LYS A 17 3.460 -2.268 -1.473 1.00 1.07 C ATOM 250 C LYS A 17 2.571 -3.491 -1.770 1.00 1.38 C ATOM 251 O LYS A 17 2.502 -3.888 -2.934 1.00 2.51 O ATOM 252 CB LYS A 17 4.056 -1.672 -2.771 1.00 1.42 C ATOM 253 CG LYS A 17 5.106 -2.592 -3.429 1.00 1.53 C ATOM 254 CD LYS A 17 5.023 -2.553 -4.954 1.00 1.95 C ATOM 255 CE LYS A 17 5.926 -3.649 -5.527 1.00 2.84 C ATOM 256 NZ LYS A 17 5.708 -3.826 -6.972 1.00 3.43 N ATOM 0 H LYS A 17 5.414 -2.002 -0.910 1.00 0.93 H new ATOM 0 HA LYS A 17 2.760 -1.595 -0.978 1.00 1.07 H new ATOM 0 HB2 LYS A 17 3.251 -1.483 -3.481 1.00 1.42 H new ATOM 0 HB3 LYS A 17 4.515 -0.709 -2.545 1.00 1.42 H new ATOM 0 HG2 LYS A 17 6.104 -2.289 -3.112 1.00 1.53 H new ATOM 0 HG3 LYS A 17 4.959 -3.615 -3.084 1.00 1.53 H new ATOM 0 HD2 LYS A 17 3.994 -2.704 -5.280 1.00 1.95 H new ATOM 0 HD3 LYS A 17 5.334 -1.576 -5.324 1.00 1.95 H new ATOM 0 HE2 LYS A 17 6.970 -3.395 -5.344 1.00 2.84 H new ATOM 0 HE3 LYS A 17 5.732 -4.589 -5.011 1.00 2.84 H new ATOM 0 HZ1 LYS A 17 6.335 -4.575 -7.328 1.00 3.43 H new ATOM 0 HZ2 LYS A 17 4.717 -4.093 -7.144 1.00 3.43 H new ATOM 0 HZ3 LYS A 17 5.917 -2.935 -7.466 1.00 3.43 H new ATOM 270 N VAL A 18 1.860 -4.048 -0.784 1.00 0.76 N ATOM 271 CA VAL A 18 1.249 -5.377 -0.857 1.00 0.73 C ATOM 272 C VAL A 18 0.380 -5.440 -2.119 1.00 0.89 C ATOM 273 O VAL A 18 -0.618 -4.725 -2.207 1.00 1.52 O ATOM 274 CB VAL A 18 0.529 -5.784 0.463 1.00 0.99 C ATOM 275 CG1 VAL A 18 1.158 -5.257 1.769 1.00 1.78 C ATOM 276 CG2 VAL A 18 -0.949 -5.440 0.549 1.00 2.39 C ATOM 0 H VAL A 18 1.690 -3.577 0.105 1.00 0.76 H new ATOM 0 HA VAL A 18 2.021 -6.141 -0.951 1.00 0.73 H new ATOM 0 HB VAL A 18 0.662 -6.863 0.390 1.00 0.99 H new ATOM 0 HG11 VAL A 18 0.572 -5.603 2.621 1.00 1.78 H new ATOM 0 HG12 VAL A 18 2.179 -5.627 1.856 1.00 1.78 H new ATOM 0 HG13 VAL A 18 1.167 -4.167 1.754 1.00 1.78 H new ATOM 0 HG21 VAL A 18 -1.344 -5.770 1.510 1.00 2.39 H new ATOM 0 HG22 VAL A 18 -1.078 -4.362 0.454 1.00 2.39 H new ATOM 0 HG23 VAL A 18 -1.487 -5.941 -0.256 1.00 2.39 H new ATOM 286 N ASN A 19 0.813 -6.166 -3.154 1.00 1.20 N ATOM 287 CA ASN A 19 0.229 -6.033 -4.490 1.00 1.55 C ATOM 288 C ASN A 19 -0.825 -7.129 -4.560 1.00 1.70 C ATOM 289 O ASN A 19 -0.728 -8.064 -5.353 1.00 3.08 O ATOM 290 CB ASN A 19 1.247 -6.095 -5.660 1.00 2.48 C ATOM 291 CG ASN A 19 2.631 -6.664 -5.369 1.00 3.14 C ATOM 292 OD1 ASN A 19 2.997 -7.718 -5.880 1.00 3.99 O ATOM 293 ND2 ASN A 19 3.442 -5.982 -4.581 1.00 4.12 N ATOM 0 H ASN A 19 1.566 -6.851 -3.091 1.00 1.20 H new ATOM 0 HA ASN A 19 -0.195 -5.038 -4.622 1.00 1.55 H new ATOM 0 HB2 ASN A 19 0.803 -6.688 -6.459 1.00 2.48 H new ATOM 0 HB3 ASN A 19 1.375 -5.084 -6.046 1.00 2.48 H new ATOM 0 HD21 ASN A 19 4.382 -6.330 -4.392 1.00 4.12 H new ATOM 0 HD22 ASN A 19 3.128 -5.107 -4.161 1.00 4.12 H new ATOM 300 N CYS A 20 -1.832 -7.037 -3.693 1.00 0.96 N ATOM 301 CA CYS A 20 -2.654 -8.182 -3.310 1.00 1.59 C ATOM 302 C CYS A 20 -4.071 -8.099 -3.867 1.00 1.47 C ATOM 303 O CYS A 20 -4.995 -8.741 -3.366 1.00 2.73 O ATOM 304 CB CYS A 20 -2.619 -8.334 -1.787 1.00 2.72 C ATOM 305 SG CYS A 20 -3.068 -10.031 -1.326 1.00 4.09 S ATOM 0 H CYS A 20 -2.101 -6.165 -3.236 1.00 0.96 H new ATOM 0 HA CYS A 20 -2.235 -9.083 -3.758 1.00 1.59 H new ATOM 0 HB2 CYS A 20 -1.623 -8.097 -1.412 1.00 2.72 H new ATOM 0 HB3 CYS A 20 -3.310 -7.628 -1.326 1.00 2.72 H new ATOM 0 HG CYS A 20 -3.965 -10.002 -0.386 1.00 4.09 H new ATOM 311 N LEU A 21 -4.254 -7.299 -4.907 1.00 1.38 N ATOM 312 CA LEU A 21 -5.448 -7.236 -5.709 1.00 1.18 C ATOM 313 C LEU A 21 -4.939 -6.842 -7.089 1.00 1.16 C ATOM 314 O LEU A 21 -4.446 -7.695 -7.827 1.00 1.73 O ATOM 315 CB LEU A 21 -6.447 -6.276 -5.029 1.00 1.63 C ATOM 316 CG LEU A 21 -7.867 -6.538 -5.530 1.00 1.47 C ATOM 317 CD1 LEU A 21 -8.899 -6.051 -4.509 1.00 2.01 C ATOM 318 CD2 LEU A 21 -8.157 -5.878 -6.876 1.00 2.77 C ATOM 0 H LEU A 21 -3.534 -6.649 -5.222 1.00 1.38 H new ATOM 0 HA LEU A 21 -6.018 -8.160 -5.810 1.00 1.18 H new ATOM 0 HB2 LEU A 21 -6.407 -6.406 -3.948 1.00 1.63 H new ATOM 0 HB3 LEU A 21 -6.167 -5.243 -5.236 1.00 1.63 H new ATOM 0 HG LEU A 21 -7.943 -7.617 -5.662 1.00 1.47 H new ATOM 0 HD11 LEU A 21 -9.903 -6.247 -4.885 1.00 2.01 H new ATOM 0 HD12 LEU A 21 -8.755 -6.579 -3.566 1.00 2.01 H new ATOM 0 HD13 LEU A 21 -8.774 -4.980 -4.348 1.00 2.01 H new ATOM 0 HD21 LEU A 21 -9.180 -6.101 -7.178 1.00 2.77 H new ATOM 0 HD22 LEU A 21 -8.032 -4.799 -6.787 1.00 2.77 H new ATOM 0 HD23 LEU A 21 -7.466 -6.262 -7.626 1.00 2.77 H new ATOM 330 N ASP A 22 -4.894 -5.545 -7.360 1.00 1.06 N ATOM 331 CA ASP A 22 -4.210 -4.896 -8.472 1.00 1.38 C ATOM 332 C ASP A 22 -3.451 -3.655 -7.977 1.00 1.45 C ATOM 333 O ASP A 22 -2.834 -2.943 -8.771 1.00 1.97 O ATOM 334 CB ASP A 22 -5.234 -4.496 -9.544 1.00 1.63 C ATOM 335 CG ASP A 22 -6.010 -3.231 -9.172 1.00 2.07 C ATOM 336 OD1 ASP A 22 -6.344 -3.039 -7.984 1.00 3.15 O ATOM 337 OD2 ASP A 22 -6.296 -2.414 -10.079 1.00 2.92 O ATOM 0 H ASP A 22 -5.370 -4.868 -6.764 1.00 1.06 H new ATOM 0 HA ASP A 22 -3.492 -5.593 -8.904 1.00 1.38 H new ATOM 0 HB2 ASP A 22 -4.719 -4.337 -10.492 1.00 1.63 H new ATOM 0 HB3 ASP A 22 -5.935 -5.317 -9.696 1.00 1.63 H new ATOM 342 N LYS A 23 -3.476 -3.382 -6.667 1.00 1.11 N ATOM 343 CA LYS A 23 -2.974 -2.167 -6.041 1.00 1.21 C ATOM 344 C LYS A 23 -2.234 -2.527 -4.776 1.00 0.88 C ATOM 345 O LYS A 23 -2.165 -3.694 -4.396 1.00 0.82 O ATOM 346 CB LYS A 23 -4.095 -1.152 -5.756 1.00 1.52 C ATOM 347 CG LYS A 23 -5.299 -1.725 -4.982 1.00 1.44 C ATOM 348 CD LYS A 23 -6.375 -0.667 -4.694 1.00 1.75 C ATOM 349 CE LYS A 23 -6.871 0.065 -5.948 1.00 2.16 C ATOM 350 NZ LYS A 23 -7.517 -0.837 -6.924 1.00 2.72 N ATOM 0 H LYS A 23 -3.866 -4.037 -5.989 1.00 1.11 H new ATOM 0 HA LYS A 23 -2.290 -1.682 -6.737 1.00 1.21 H new ATOM 0 HB2 LYS A 23 -3.678 -0.320 -5.189 1.00 1.52 H new ATOM 0 HB3 LYS A 23 -4.449 -0.746 -6.704 1.00 1.52 H new ATOM 0 HG2 LYS A 23 -5.741 -2.540 -5.556 1.00 1.44 H new ATOM 0 HG3 LYS A 23 -4.952 -2.150 -4.040 1.00 1.44 H new ATOM 0 HD2 LYS A 23 -7.223 -1.147 -4.205 1.00 1.75 H new ATOM 0 HD3 LYS A 23 -5.974 0.064 -3.992 1.00 1.75 H new ATOM 0 HE2 LYS A 23 -7.579 0.840 -5.654 1.00 2.16 H new ATOM 0 HE3 LYS A 23 -6.030 0.566 -6.426 1.00 2.16 H new ATOM 0 HZ1 LYS A 23 -7.678 -0.326 -7.815 1.00 2.72 H new ATOM 0 HZ2 LYS A 23 -6.900 -1.656 -7.101 1.00 2.72 H new ATOM 0 HZ3 LYS A 23 -8.428 -1.165 -6.543 1.00 2.72 H new ATOM 364 N PHE A 24 -1.693 -1.475 -4.192 1.00 0.87 N ATOM 365 CA PHE A 24 -0.616 -1.438 -3.220 1.00 0.79 C ATOM 366 C PHE A 24 -1.144 -0.878 -1.901 1.00 0.67 C ATOM 367 O PHE A 24 -1.952 0.054 -1.903 1.00 0.75 O ATOM 368 CB PHE A 24 0.516 -0.566 -3.802 1.00 0.92 C ATOM 369 CG PHE A 24 0.054 0.557 -4.728 1.00 1.47 C ATOM 370 CD1 PHE A 24 -0.657 1.664 -4.225 1.00 3.29 C ATOM 371 CD2 PHE A 24 0.232 0.432 -6.119 1.00 1.75 C ATOM 372 CE1 PHE A 24 -1.218 2.605 -5.106 1.00 4.72 C ATOM 373 CE2 PHE A 24 -0.306 1.387 -6.999 1.00 2.91 C ATOM 374 CZ PHE A 24 -1.045 2.467 -6.492 1.00 4.36 C ATOM 0 H PHE A 24 -2.028 -0.536 -4.406 1.00 0.87 H new ATOM 0 HA PHE A 24 -0.226 -2.436 -3.018 1.00 0.79 H new ATOM 0 HB2 PHE A 24 1.078 -0.128 -2.977 1.00 0.92 H new ATOM 0 HB3 PHE A 24 1.204 -1.209 -4.351 1.00 0.92 H new ATOM 0 HD1 PHE A 24 -0.772 1.790 -3.159 1.00 3.29 H new ATOM 0 HD2 PHE A 24 0.787 -0.406 -6.514 1.00 1.75 H new ATOM 0 HE1 PHE A 24 -1.784 3.437 -4.715 1.00 4.72 H new ATOM 0 HE2 PHE A 24 -0.151 1.290 -8.063 1.00 2.91 H new ATOM 0 HZ PHE A 24 -1.479 3.190 -7.167 1.00 4.36 H new ATOM 384 N TRP A 25 -0.685 -1.428 -0.777 1.00 0.53 N ATOM 385 CA TRP A 25 -0.999 -0.939 0.563 1.00 0.39 C ATOM 386 C TRP A 25 0.260 -0.928 1.421 1.00 0.37 C ATOM 387 O TRP A 25 1.290 -1.476 1.016 1.00 0.65 O ATOM 388 CB TRP A 25 -2.081 -1.825 1.196 1.00 0.30 C ATOM 389 CG TRP A 25 -3.249 -2.108 0.305 1.00 0.35 C ATOM 390 CD1 TRP A 25 -3.362 -3.088 -0.624 1.00 0.42 C ATOM 391 CD2 TRP A 25 -4.454 -1.311 0.195 1.00 0.60 C ATOM 392 NE1 TRP A 25 -4.580 -2.964 -1.268 1.00 0.51 N ATOM 393 CE2 TRP A 25 -5.273 -1.856 -0.831 1.00 0.63 C ATOM 394 CE3 TRP A 25 -4.917 -0.164 0.863 1.00 0.96 C ATOM 395 CZ2 TRP A 25 -6.499 -1.277 -1.188 1.00 0.94 C ATOM 396 CZ3 TRP A 25 -6.138 0.430 0.503 1.00 1.30 C ATOM 397 CH2 TRP A 25 -6.920 -0.112 -0.528 1.00 1.28 C ATOM 0 H TRP A 25 -0.072 -2.243 -0.774 1.00 0.53 H new ATOM 0 HA TRP A 25 -1.378 0.081 0.498 1.00 0.39 H new ATOM 0 HB2 TRP A 25 -1.630 -2.771 1.494 1.00 0.30 H new ATOM 0 HB3 TRP A 25 -2.442 -1.343 2.105 1.00 0.30 H new ATOM 0 HD1 TRP A 25 -2.620 -3.845 -0.829 1.00 0.42 H new ATOM 0 HE1 TRP A 25 -4.922 -3.612 -1.978 1.00 0.51 H new ATOM 0 HE3 TRP A 25 -4.328 0.265 1.661 1.00 0.96 H new ATOM 0 HZ2 TRP A 25 -7.111 -1.721 -1.960 1.00 0.94 H new ATOM 0 HZ3 TRP A 25 -6.478 1.312 1.025 1.00 1.30 H new ATOM 0 HH2 TRP A 25 -7.845 0.367 -0.814 1.00 1.28 H new ATOM 408 N HIS A 26 0.168 -0.361 2.626 1.00 0.41 N ATOM 409 CA HIS A 26 1.126 -0.694 3.677 1.00 0.45 C ATOM 410 C HIS A 26 0.755 -2.034 4.282 1.00 0.41 C ATOM 411 O HIS A 26 -0.406 -2.449 4.251 1.00 0.41 O ATOM 412 CB HIS A 26 1.125 0.337 4.805 1.00 0.56 C ATOM 413 CG HIS A 26 1.643 1.658 4.349 1.00 0.58 C ATOM 414 ND1 HIS A 26 0.858 2.790 4.269 1.00 0.53 N ATOM 415 CD2 HIS A 26 2.901 1.920 3.876 1.00 0.66 C ATOM 416 CE1 HIS A 26 1.640 3.727 3.729 1.00 0.54 C ATOM 417 NE2 HIS A 26 2.874 3.246 3.493 1.00 0.63 N ATOM 0 H HIS A 26 -0.546 0.317 2.893 1.00 0.41 H new ATOM 0 HA HIS A 26 2.115 -0.715 3.219 1.00 0.45 H new ATOM 0 HB2 HIS A 26 0.111 0.457 5.187 1.00 0.56 H new ATOM 0 HB3 HIS A 26 1.736 -0.027 5.631 1.00 0.56 H new ATOM 0 HD2 HIS A 26 3.735 1.236 3.816 1.00 0.66 H new ATOM 0 HE1 HIS A 26 1.324 4.737 3.511 1.00 0.54 H new ATOM 0 HE2 HIS A 26 3.655 3.771 3.099 1.00 0.63 H new ATOM 425 N LYS A 27 1.731 -2.639 4.951 1.00 0.44 N ATOM 426 CA LYS A 27 1.559 -3.804 5.790 1.00 0.53 C ATOM 427 C LYS A 27 0.438 -3.557 6.806 1.00 0.67 C ATOM 428 O LYS A 27 -0.509 -4.333 6.866 1.00 0.90 O ATOM 429 CB LYS A 27 2.923 -4.107 6.430 1.00 0.62 C ATOM 430 CG LYS A 27 3.052 -5.481 7.081 1.00 1.18 C ATOM 431 CD LYS A 27 3.087 -6.608 6.045 1.00 2.28 C ATOM 432 CE LYS A 27 3.387 -7.969 6.683 1.00 3.29 C ATOM 433 NZ LYS A 27 4.724 -8.042 7.315 1.00 3.53 N ATOM 0 H LYS A 27 2.697 -2.314 4.918 1.00 0.44 H new ATOM 0 HA LYS A 27 1.246 -4.680 5.222 1.00 0.53 H new ATOM 0 HB2 LYS A 27 3.693 -4.013 5.664 1.00 0.62 H new ATOM 0 HB3 LYS A 27 3.128 -3.346 7.183 1.00 0.62 H new ATOM 0 HG2 LYS A 27 3.961 -5.513 7.682 1.00 1.18 H new ATOM 0 HG3 LYS A 27 2.215 -5.640 7.761 1.00 1.18 H new ATOM 0 HD2 LYS A 27 2.129 -6.654 5.528 1.00 2.28 H new ATOM 0 HD3 LYS A 27 3.845 -6.386 5.294 1.00 2.28 H new ATOM 0 HE2 LYS A 27 2.627 -8.185 7.433 1.00 3.29 H new ATOM 0 HE3 LYS A 27 3.311 -8.744 5.920 1.00 3.29 H new ATOM 0 HZ1 LYS A 27 4.946 -9.032 7.545 1.00 3.53 H new ATOM 0 HZ2 LYS A 27 5.439 -7.670 6.658 1.00 3.53 H new ATOM 0 HZ3 LYS A 27 4.727 -7.475 8.187 1.00 3.53 H new ATOM 447 N ALA A 28 0.518 -2.455 7.560 1.00 0.78 N ATOM 448 CA ALA A 28 -0.453 -2.090 8.592 1.00 1.10 C ATOM 449 C ALA A 28 -1.815 -1.608 8.063 1.00 0.92 C ATOM 450 O ALA A 28 -2.686 -1.310 8.884 1.00 1.23 O ATOM 451 CB ALA A 28 0.148 -1.000 9.490 1.00 1.52 C ATOM 0 H ALA A 28 1.276 -1.779 7.466 1.00 0.78 H new ATOM 0 HA ALA A 28 -0.655 -3.009 9.143 1.00 1.10 H new ATOM 0 HB1 ALA A 28 -0.572 -0.725 10.260 1.00 1.52 H new ATOM 0 HB2 ALA A 28 1.057 -1.376 9.960 1.00 1.52 H new ATOM 0 HB3 ALA A 28 0.387 -0.124 8.888 1.00 1.52 H new ATOM 457 N CYS A 29 -2.015 -1.480 6.748 1.00 0.55 N ATOM 458 CA CYS A 29 -3.231 -0.921 6.157 1.00 0.56 C ATOM 459 C CYS A 29 -3.972 -1.933 5.269 1.00 0.58 C ATOM 460 O CYS A 29 -5.126 -1.702 4.899 1.00 0.76 O ATOM 461 CB CYS A 29 -2.847 0.344 5.380 1.00 0.64 C ATOM 462 SG CYS A 29 -2.148 1.609 6.494 1.00 0.61 S ATOM 0 H CYS A 29 -1.324 -1.767 6.054 1.00 0.55 H new ATOM 0 HA CYS A 29 -3.932 -0.669 6.953 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -2.120 0.094 4.607 1.00 0.64 H new ATOM 0 HB3 CYS A 29 -3.725 0.745 4.874 1.00 0.64 H new ATOM 0 HG CYS A 29 -3.113 2.229 7.107 1.00 0.61 H new ATOM 467 N PHE A 30 -3.351 -3.066 4.936 1.00 0.57 N ATOM 468 CA PHE A 30 -4.012 -4.079 4.130 1.00 0.59 C ATOM 469 C PHE A 30 -5.097 -4.766 4.952 1.00 1.13 C ATOM 470 O PHE A 30 -4.856 -5.168 6.097 1.00 2.57 O ATOM 471 CB PHE A 30 -3.002 -5.095 3.602 1.00 0.94 C ATOM 472 CG PHE A 30 -3.616 -6.090 2.630 1.00 1.03 C ATOM 473 CD1 PHE A 30 -4.293 -5.618 1.488 1.00 2.00 C ATOM 474 CD2 PHE A 30 -3.497 -7.478 2.835 1.00 1.57 C ATOM 475 CE1 PHE A 30 -4.862 -6.514 0.571 1.00 2.17 C ATOM 476 CE2 PHE A 30 -4.061 -8.376 1.908 1.00 1.61 C ATOM 477 CZ PHE A 30 -4.760 -7.895 0.785 1.00 1.38 C ATOM 478 OXT PHE A 30 -6.218 -4.897 4.416 1.00 1.11 O ATOM 0 H PHE A 30 -2.397 -3.299 5.213 1.00 0.57 H new ATOM 0 HA PHE A 30 -4.477 -3.597 3.270 1.00 0.59 H new ATOM 0 HB2 PHE A 30 -2.188 -4.566 3.107 1.00 0.94 H new ATOM 0 HB3 PHE A 30 -2.566 -5.637 4.442 1.00 0.94 H new ATOM 0 HD1 PHE A 30 -4.375 -4.555 1.317 1.00 2.00 H new ATOM 0 HD2 PHE A 30 -2.974 -7.854 3.702 1.00 1.57 H new ATOM 0 HE1 PHE A 30 -5.379 -6.139 -0.300 1.00 2.17 H new ATOM 0 HE2 PHE A 30 -3.956 -9.440 2.060 1.00 1.61 H new ATOM 0 HZ PHE A 30 -5.215 -8.587 0.092 1.00 1.38 H new