USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 39 HIS : no HD1:sc= 0.156 K(o=0.4,f=-0.17) USER MOD Set 1.2: A 52 SER OG : rot 124:sc= 0.247 USER MOD Single : A 7 THR OG1 : rot 90:sc= -0.223 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00112 USER MOD Single : A 12 MET CE :methyl 128:sc= -3.81! (180deg=-5.58!) USER MOD Single : A 13 ASN : amide:sc= -0.557 X(o=-0.56,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0143 (180deg=-0.112) USER MOD Single : A 23 GLN : amide:sc= -0.222 K(o=-0.22,f=-1.5) USER MOD Single : A 28 SER OG : rot -96:sc= 1.24 USER MOD Single : A 29 SER OG : rot 103:sc= 1.27 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.0361 (180deg=-0.216) USER MOD Single : A 33 GLN : amide:sc= 0.164 X(o=0.16,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.205 K(o=-0.2,f=-1.1) USER MOD Single : A 35 CYS SG : rot 160:sc= -1.3 USER MOD Single : A 37 THR OG1 : rot -102:sc= 0.0299 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0461 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.404 2.933 -7.460 1.00 0.00 N ATOM 83 CA THR A 7 2.518 2.192 -6.226 1.00 0.00 C ATOM 84 C THR A 7 1.277 2.349 -5.354 1.00 0.00 C ATOM 85 O THR A 7 0.662 3.422 -5.300 1.00 0.00 O ATOM 86 CB THR A 7 3.778 2.601 -5.431 1.00 0.00 C ATOM 87 OG1 THR A 7 3.780 1.975 -4.139 1.00 0.00 O ATOM 88 CG2 THR A 7 3.845 4.104 -5.263 1.00 0.00 C ATOM 0 HA THR A 7 2.610 1.142 -6.502 1.00 0.00 H new ATOM 0 HB THR A 7 4.651 2.270 -5.994 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.235 1.109 -4.196 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.740 4.368 -4.700 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.880 4.579 -6.244 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.963 4.450 -4.724 1.00 0.00 H new ATOM 96 N SER A 8 0.927 1.276 -4.669 1.00 0.00 N ATOM 97 CA SER A 8 -0.216 1.242 -3.779 1.00 0.00 C ATOM 98 C SER A 8 -0.085 2.275 -2.654 1.00 0.00 C ATOM 99 O SER A 8 -1.075 2.712 -2.095 1.00 0.00 O ATOM 100 CB SER A 8 -0.357 -0.157 -3.186 1.00 0.00 C ATOM 101 OG SER A 8 -0.271 -1.146 -4.204 1.00 0.00 O ATOM 0 H SER A 8 1.436 0.393 -4.717 1.00 0.00 H new ATOM 0 HA SER A 8 -1.106 1.492 -4.357 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.424 -0.323 -2.444 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.312 -0.243 -2.668 1.00 0.00 H new ATOM 0 HG SER A 8 -0.362 -2.036 -3.804 1.00 0.00 H new ATOM 107 N CYS A 9 1.139 2.658 -2.323 1.00 0.00 N ATOM 108 CA CYS A 9 1.355 3.624 -1.257 1.00 0.00 C ATOM 109 C CYS A 9 1.620 5.033 -1.774 1.00 0.00 C ATOM 110 O CYS A 9 2.036 5.900 -1.016 1.00 0.00 O ATOM 111 CB CYS A 9 2.476 3.169 -0.340 1.00 0.00 C ATOM 112 SG CYS A 9 1.996 1.818 0.779 1.00 0.00 S ATOM 0 H CYS A 9 1.990 2.319 -2.772 1.00 0.00 H new ATOM 0 HA CYS A 9 0.426 3.672 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.322 2.844 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.816 4.018 0.253 1.00 0.00 H new ATOM 117 N ALA A 10 1.359 5.271 -3.052 1.00 0.00 N ATOM 118 CA ALA A 10 1.556 6.607 -3.637 1.00 0.00 C ATOM 119 C ALA A 10 0.643 7.636 -2.970 1.00 0.00 C ATOM 120 O ALA A 10 1.012 8.809 -2.801 1.00 0.00 O ATOM 121 CB ALA A 10 1.296 6.571 -5.134 1.00 0.00 C ATOM 0 H ALA A 10 1.013 4.569 -3.706 1.00 0.00 H new ATOM 0 HA ALA A 10 2.591 6.903 -3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.445 7.566 -5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.985 5.871 -5.606 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.271 6.250 -5.318 1.00 0.00 H new ATOM 127 N ARG A 11 -0.524 7.172 -2.536 1.00 0.00 N ATOM 128 CA ARG A 11 -1.520 8.037 -1.922 1.00 0.00 C ATOM 129 C ARG A 11 -1.062 8.574 -0.573 1.00 0.00 C ATOM 130 O ARG A 11 -1.716 9.431 0.001 1.00 0.00 O ATOM 131 CB ARG A 11 -2.915 7.380 -1.824 1.00 0.00 C ATOM 132 CG ARG A 11 -2.940 5.963 -1.287 1.00 0.00 C ATOM 133 CD ARG A 11 -2.851 4.933 -2.399 1.00 0.00 C ATOM 134 NE ARG A 11 -3.919 5.073 -3.381 1.00 0.00 N ATOM 135 CZ ARG A 11 -3.823 4.675 -4.651 1.00 0.00 C ATOM 136 NH1 ARG A 11 -2.699 4.105 -5.091 1.00 0.00 N ATOM 137 NH2 ARG A 11 -4.847 4.837 -5.474 1.00 0.00 N ATOM 0 H ARG A 11 -0.803 6.193 -2.600 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.625 8.888 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.544 8.001 -1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.367 7.381 -2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.110 5.823 -0.595 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.857 5.806 -0.720 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.888 5.027 -2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.889 3.933 -1.967 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.794 5.502 -3.079 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.912 3.973 -4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.627 3.801 -6.062 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.709 5.266 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.774 4.533 -6.445 1.00 0.00 H new ATOM 151 N MET A 12 0.059 8.048 -0.048 1.00 0.00 N ATOM 152 CA MET A 12 0.629 8.561 1.205 1.00 0.00 C ATOM 153 C MET A 12 0.890 10.076 1.107 1.00 0.00 C ATOM 154 O MET A 12 1.073 10.746 2.119 1.00 0.00 O ATOM 155 CB MET A 12 1.954 7.851 1.561 1.00 0.00 C ATOM 156 CG MET A 12 3.113 8.226 0.643 1.00 0.00 C ATOM 157 SD MET A 12 4.740 7.865 1.346 1.00 0.00 S ATOM 158 CE MET A 12 4.672 6.091 1.532 1.00 0.00 C ATOM 0 H MET A 12 0.581 7.278 -0.467 1.00 0.00 H new ATOM 0 HA MET A 12 -0.101 8.361 1.989 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.222 8.094 2.589 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.802 6.773 1.518 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.007 7.690 -0.300 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.054 9.290 0.413 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.547 5.642 1.062 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.659 5.837 2.592 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.768 5.710 1.056 1.00 0.00 H new ATOM 168 N ASN A 13 0.897 10.606 -0.120 1.00 0.00 N ATOM 169 CA ASN A 13 1.153 12.021 -0.340 1.00 0.00 C ATOM 170 C ASN A 13 -0.144 12.737 -0.703 1.00 0.00 C ATOM 171 O ASN A 13 -0.130 13.757 -1.385 1.00 0.00 O ATOM 172 CB ASN A 13 2.184 12.224 -1.463 1.00 0.00 C ATOM 173 CG ASN A 13 3.518 11.554 -1.185 1.00 0.00 C ATOM 174 OD1 ASN A 13 4.377 12.110 -0.500 1.00 0.00 O ATOM 175 ND2 ASN A 13 3.707 10.369 -1.734 1.00 0.00 N ATOM 0 H ASN A 13 0.728 10.071 -0.972 1.00 0.00 H new ATOM 0 HA ASN A 13 1.555 12.440 0.582 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.777 11.833 -2.395 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.346 13.292 -1.609 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.591 9.879 -1.598 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.969 9.943 -2.295 1.00 0.00 H new ATOM 182 N ASP A 14 -1.264 12.203 -0.231 1.00 0.00 N ATOM 183 CA ASP A 14 -2.577 12.778 -0.527 1.00 0.00 C ATOM 184 C ASP A 14 -3.255 13.240 0.770 1.00 0.00 C ATOM 185 O ASP A 14 -4.474 13.407 0.837 1.00 0.00 O ATOM 186 CB ASP A 14 -3.462 11.745 -1.260 1.00 0.00 C ATOM 187 CG ASP A 14 -4.745 12.345 -1.812 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.671 13.324 -2.584 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.835 11.834 -1.481 1.00 0.00 O ATOM 0 H ASP A 14 -1.293 11.372 0.359 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.444 13.642 -1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.893 11.303 -2.078 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.712 10.937 -0.573 1.00 0.00 H new ATOM 194 N GLY A 15 -2.454 13.478 1.792 1.00 0.00 N ATOM 195 CA GLY A 15 -2.993 13.911 3.067 1.00 0.00 C ATOM 196 C GLY A 15 -3.262 12.756 4.004 1.00 0.00 C ATOM 197 O GLY A 15 -2.921 11.612 3.699 1.00 0.00 O ATOM 0 H GLY A 15 -1.439 13.380 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.293 14.601 3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.919 14.461 2.898 1.00 0.00 H new ATOM 201 N ALA A 16 -3.875 13.056 5.146 1.00 0.00 N ATOM 202 CA ALA A 16 -4.201 12.045 6.154 1.00 0.00 C ATOM 203 C ALA A 16 -5.110 10.960 5.587 1.00 0.00 C ATOM 204 O ALA A 16 -4.958 9.779 5.909 1.00 0.00 O ATOM 205 CB ALA A 16 -4.845 12.699 7.368 1.00 0.00 C ATOM 0 H ALA A 16 -4.160 14.002 5.400 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.270 11.568 6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.082 11.936 8.109 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.154 13.423 7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.760 13.207 7.065 1.00 0.00 H new ATOM 211 N LEU A 17 -6.050 11.357 4.734 1.00 0.00 N ATOM 212 CA LEU A 17 -6.953 10.402 4.110 1.00 0.00 C ATOM 213 C LEU A 17 -6.138 9.496 3.196 1.00 0.00 C ATOM 214 O LEU A 17 -6.289 8.279 3.213 1.00 0.00 O ATOM 215 CB LEU A 17 -8.048 11.129 3.308 1.00 0.00 C ATOM 216 CG LEU A 17 -9.434 10.448 3.253 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.343 9.039 2.693 1.00 0.00 C ATOM 218 CD2 LEU A 17 -10.083 10.436 4.628 1.00 0.00 C ATOM 0 H LEU A 17 -6.204 12.328 4.462 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.447 9.809 4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.175 12.126 3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.692 11.259 2.286 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.060 11.032 2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.337 8.592 2.670 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.937 9.075 1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.690 8.438 3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.058 9.952 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.449 9.888 5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.208 11.460 4.980 1.00 0.00 H new ATOM 230 N GLY A 18 -5.258 10.112 2.413 1.00 0.00 N ATOM 231 CA GLY A 18 -4.383 9.364 1.535 1.00 0.00 C ATOM 232 C GLY A 18 -3.510 8.400 2.301 1.00 0.00 C ATOM 233 O GLY A 18 -3.350 7.252 1.899 1.00 0.00 O ATOM 0 H GLY A 18 -5.137 11.124 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.981 8.814 0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.755 10.055 0.973 1.00 0.00 H new ATOM 237 N ALA A 19 -2.938 8.879 3.401 1.00 0.00 N ATOM 238 CA ALA A 19 -2.115 8.051 4.272 1.00 0.00 C ATOM 239 C ALA A 19 -2.903 6.843 4.759 1.00 0.00 C ATOM 240 O ALA A 19 -2.359 5.741 4.886 1.00 0.00 O ATOM 241 CB ALA A 19 -1.603 8.866 5.448 1.00 0.00 C ATOM 0 H ALA A 19 -3.032 9.846 3.711 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.258 7.693 3.702 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.990 8.233 6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.004 9.699 5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.448 9.251 6.019 1.00 0.00 H new ATOM 247 N LYS A 20 -4.186 7.061 5.028 1.00 0.00 N ATOM 248 CA LYS A 20 -5.074 5.995 5.457 1.00 0.00 C ATOM 249 C LYS A 20 -5.282 5.003 4.326 1.00 0.00 C ATOM 250 O LYS A 20 -5.192 3.799 4.528 1.00 0.00 O ATOM 251 CB LYS A 20 -6.430 6.561 5.887 1.00 0.00 C ATOM 252 CG LYS A 20 -6.909 6.066 7.244 1.00 0.00 C ATOM 253 CD LYS A 20 -6.041 6.604 8.372 1.00 0.00 C ATOM 254 CE LYS A 20 -6.096 8.126 8.446 1.00 0.00 C ATOM 255 NZ LYS A 20 -7.455 8.622 8.776 1.00 0.00 N ATOM 0 H LYS A 20 -4.633 7.975 4.955 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.614 5.491 6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.366 7.649 5.911 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.175 6.302 5.134 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.943 6.374 7.401 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.895 4.976 7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.372 6.181 9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.010 6.283 8.223 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.390 8.477 9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.779 8.546 7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.412 9.640 8.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.090 8.458 7.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.817 8.115 9.609 1.00 0.00 H new ATOM 269 N VAL A 21 -5.555 5.520 3.132 1.00 0.00 N ATOM 270 CA VAL A 21 -5.756 4.676 1.963 1.00 0.00 C ATOM 271 C VAL A 21 -4.494 3.864 1.677 1.00 0.00 C ATOM 272 O VAL A 21 -4.557 2.661 1.417 1.00 0.00 O ATOM 273 CB VAL A 21 -6.125 5.514 0.709 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.389 4.604 -0.481 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.338 6.390 0.987 1.00 0.00 C ATOM 0 H VAL A 21 -5.642 6.520 2.950 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.586 4.004 2.182 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.281 6.161 0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.646 5.208 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.495 4.019 -0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.215 3.932 -0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.580 6.969 0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.188 5.761 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.116 7.068 1.811 1.00 0.00 H new ATOM 285 N ALA A 22 -3.358 4.538 1.740 1.00 0.00 N ATOM 286 CA ALA A 22 -2.066 3.917 1.520 1.00 0.00 C ATOM 287 C ALA A 22 -1.825 2.774 2.497 1.00 0.00 C ATOM 288 O ALA A 22 -1.566 1.639 2.086 1.00 0.00 O ATOM 289 CB ALA A 22 -0.958 4.956 1.644 1.00 0.00 C ATOM 0 H ALA A 22 -3.308 5.536 1.946 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.060 3.503 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.008 4.479 1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.109 5.740 0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.979 5.393 2.642 1.00 0.00 H new ATOM 295 N GLN A 23 -1.921 3.075 3.789 1.00 0.00 N ATOM 296 CA GLN A 23 -1.675 2.077 4.818 1.00 0.00 C ATOM 297 C GLN A 23 -2.671 0.924 4.710 1.00 0.00 C ATOM 298 O GLN A 23 -2.296 -0.229 4.837 1.00 0.00 O ATOM 299 CB GLN A 23 -1.709 2.699 6.222 1.00 0.00 C ATOM 300 CG GLN A 23 -3.099 2.970 6.758 1.00 0.00 C ATOM 301 CD GLN A 23 -3.088 3.632 8.116 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.062 4.859 8.225 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.113 2.830 9.162 1.00 0.00 N ATOM 0 H GLN A 23 -2.167 3.999 4.144 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.674 1.678 4.657 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.191 2.033 6.913 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.152 3.636 6.204 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.637 3.605 6.054 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.648 2.030 6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.134 1.819 9.029 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.111 3.221 10.104 1.00 0.00 H new ATOM 312 N ALA A 24 -3.934 1.251 4.437 1.00 0.00 N ATOM 313 CA ALA A 24 -4.981 0.244 4.335 1.00 0.00 C ATOM 314 C ALA A 24 -4.696 -0.712 3.198 1.00 0.00 C ATOM 315 O ALA A 24 -4.744 -1.931 3.372 1.00 0.00 O ATOM 316 CB ALA A 24 -6.339 0.906 4.138 1.00 0.00 C ATOM 0 H ALA A 24 -4.253 2.207 4.283 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.999 -0.323 5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.110 0.139 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.554 1.556 4.987 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.326 1.497 3.223 1.00 0.00 H new ATOM 322 N ALA A 25 -4.389 -0.159 2.036 1.00 0.00 N ATOM 323 CA ALA A 25 -4.074 -0.959 0.868 1.00 0.00 C ATOM 324 C ALA A 25 -2.838 -1.813 1.113 1.00 0.00 C ATOM 325 O ALA A 25 -2.768 -2.966 0.678 1.00 0.00 O ATOM 326 CB ALA A 25 -3.867 -0.065 -0.350 1.00 0.00 C ATOM 0 H ALA A 25 -4.352 0.848 1.878 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.916 -1.624 0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.631 -0.681 -1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.777 0.502 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.044 0.624 -0.160 1.00 0.00 H new ATOM 332 N CYS A 26 -1.882 -1.259 1.839 1.00 0.00 N ATOM 333 CA CYS A 26 -0.634 -1.943 2.107 1.00 0.00 C ATOM 334 C CYS A 26 -0.836 -3.083 3.109 1.00 0.00 C ATOM 335 O CYS A 26 -0.501 -4.233 2.823 1.00 0.00 O ATOM 336 CB CYS A 26 0.410 -0.954 2.631 1.00 0.00 C ATOM 337 SG CYS A 26 2.098 -1.622 2.693 1.00 0.00 S ATOM 0 H CYS A 26 -1.950 -0.330 2.255 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.275 -2.374 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.405 -0.067 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.121 -0.633 3.632 1.00 0.00 H new ATOM 342 N ILE A 27 -1.423 -2.761 4.263 1.00 0.00 N ATOM 343 CA ILE A 27 -1.654 -3.740 5.321 1.00 0.00 C ATOM 344 C ILE A 27 -2.451 -4.931 4.803 1.00 0.00 C ATOM 345 O ILE A 27 -2.041 -6.083 4.978 1.00 0.00 O ATOM 346 CB ILE A 27 -2.412 -3.102 6.517 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.580 -1.977 7.142 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.766 -4.155 7.565 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.309 -1.197 8.212 1.00 0.00 C ATOM 0 H ILE A 27 -1.749 -1.821 4.487 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.676 -4.084 5.659 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.342 -2.676 6.140 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.674 -2.404 7.572 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.267 -1.290 6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.296 -3.682 8.392 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.402 -4.917 7.115 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.853 -4.619 7.938 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.654 -0.419 8.605 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.201 -0.739 7.784 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.599 -1.870 9.019 1.00 0.00 H new ATOM 361 N SER A 28 -3.567 -4.651 4.145 1.00 0.00 N ATOM 362 CA SER A 28 -4.423 -5.702 3.618 1.00 0.00 C ATOM 363 C SER A 28 -3.665 -6.598 2.642 1.00 0.00 C ATOM 364 O SER A 28 -3.704 -7.828 2.759 1.00 0.00 O ATOM 365 CB SER A 28 -5.658 -5.103 2.952 1.00 0.00 C ATOM 366 OG SER A 28 -5.303 -4.102 2.014 1.00 0.00 O ATOM 0 H SER A 28 -3.900 -3.704 3.964 1.00 0.00 H new ATOM 0 HA SER A 28 -4.746 -6.321 4.455 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.222 -5.890 2.451 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.313 -4.676 3.712 1.00 0.00 H new ATOM 0 HG SER A 28 -5.367 -3.220 2.437 1.00 0.00 H new ATOM 372 N SER A 29 -2.952 -5.980 1.701 1.00 0.00 N ATOM 373 CA SER A 29 -2.194 -6.724 0.710 1.00 0.00 C ATOM 374 C SER A 29 -1.112 -7.576 1.371 1.00 0.00 C ATOM 375 O SER A 29 -0.808 -8.682 0.903 1.00 0.00 O ATOM 376 CB SER A 29 -1.580 -5.777 -0.319 1.00 0.00 C ATOM 377 OG SER A 29 -2.587 -5.016 -0.971 1.00 0.00 O ATOM 0 H SER A 29 -2.887 -4.966 1.609 1.00 0.00 H new ATOM 0 HA SER A 29 -2.881 -7.395 0.195 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.874 -5.108 0.172 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.017 -6.350 -1.056 1.00 0.00 H new ATOM 0 HG SER A 29 -2.600 -4.108 -0.604 1.00 0.00 H new ATOM 383 N CYS A 30 -0.537 -7.070 2.460 1.00 0.00 N ATOM 384 CA CYS A 30 0.483 -7.788 3.181 1.00 0.00 C ATOM 385 C CYS A 30 -0.102 -9.018 3.850 1.00 0.00 C ATOM 386 O CYS A 30 0.425 -10.118 3.721 1.00 0.00 O ATOM 387 CB CYS A 30 1.146 -6.873 4.204 1.00 0.00 C ATOM 388 SG CYS A 30 2.194 -5.590 3.459 1.00 0.00 S ATOM 0 H CYS A 30 -0.770 -6.159 2.855 1.00 0.00 H new ATOM 0 HA CYS A 30 1.244 -8.121 2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.373 -6.395 4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.750 -7.476 4.881 1.00 0.00 H new ATOM 393 N LYS A 31 -1.195 -8.826 4.558 1.00 0.00 N ATOM 394 CA LYS A 31 -1.875 -9.919 5.237 1.00 0.00 C ATOM 395 C LYS A 31 -2.264 -11.025 4.256 1.00 0.00 C ATOM 396 O LYS A 31 -2.137 -12.207 4.567 1.00 0.00 O ATOM 397 CB LYS A 31 -3.100 -9.378 5.965 1.00 0.00 C ATOM 398 CG LYS A 31 -2.748 -8.324 7.007 1.00 0.00 C ATOM 399 CD LYS A 31 -3.925 -7.427 7.330 1.00 0.00 C ATOM 400 CE LYS A 31 -5.056 -8.179 8.008 1.00 0.00 C ATOM 401 NZ LYS A 31 -4.642 -8.754 9.316 1.00 0.00 N ATOM 0 H LYS A 31 -1.638 -7.916 4.681 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.193 -10.360 5.964 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.789 -8.948 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.622 -10.202 6.450 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.406 -8.815 7.918 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.919 -7.717 6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.593 -6.615 7.977 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.294 -6.972 6.411 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.899 -7.505 8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.402 -8.980 7.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.484 -9.063 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.016 -9.569 9.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.135 -8.032 9.868 1.00 0.00 H new ATOM 415 N PHE A 32 -2.721 -10.638 3.070 1.00 0.00 N ATOM 416 CA PHE A 32 -3.080 -11.595 2.033 1.00 0.00 C ATOM 417 C PHE A 32 -1.894 -12.482 1.619 1.00 0.00 C ATOM 418 O PHE A 32 -2.076 -13.648 1.280 1.00 0.00 O ATOM 419 CB PHE A 32 -3.633 -10.869 0.806 1.00 0.00 C ATOM 420 CG PHE A 32 -5.032 -10.330 0.967 1.00 0.00 C ATOM 421 CD1 PHE A 32 -6.006 -11.067 1.625 1.00 0.00 C ATOM 422 CD2 PHE A 32 -5.372 -9.090 0.454 1.00 0.00 C ATOM 423 CE1 PHE A 32 -7.287 -10.574 1.768 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.654 -8.593 0.594 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.612 -9.337 1.252 1.00 0.00 C ATOM 0 H PHE A 32 -2.852 -9.662 2.803 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.848 -12.245 2.453 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.967 -10.043 0.559 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.618 -11.554 -0.041 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.759 -12.037 2.030 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.626 -8.504 -0.062 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.035 -11.157 2.284 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.906 -7.624 0.189 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.615 -8.951 1.363 1.00 0.00 H new ATOM 435 N GLN A 33 -0.686 -11.933 1.661 1.00 0.00 N ATOM 436 CA GLN A 33 0.506 -12.676 1.245 1.00 0.00 C ATOM 437 C GLN A 33 1.257 -13.267 2.442 1.00 0.00 C ATOM 438 O GLN A 33 2.467 -13.520 2.366 1.00 0.00 O ATOM 439 CB GLN A 33 1.429 -11.791 0.402 1.00 0.00 C ATOM 440 CG GLN A 33 1.887 -10.527 1.096 1.00 0.00 C ATOM 441 CD GLN A 33 2.676 -9.616 0.186 1.00 0.00 C ATOM 442 OE1 GLN A 33 3.895 -9.728 0.075 1.00 0.00 O ATOM 443 NE2 GLN A 33 1.991 -8.700 -0.464 1.00 0.00 N ATOM 0 H GLN A 33 -0.502 -10.981 1.977 1.00 0.00 H new ATOM 0 HA GLN A 33 0.172 -13.511 0.630 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.306 -12.371 0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.911 -11.519 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.018 -9.990 1.476 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.499 -10.792 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.980 -8.639 -0.345 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.471 -8.051 -1.087 1.00 0.00 H new ATOM 452 N ASN A 34 0.522 -13.493 3.534 1.00 0.00 N ATOM 453 CA ASN A 34 1.058 -14.129 4.758 1.00 0.00 C ATOM 454 C ASN A 34 2.012 -13.205 5.509 1.00 0.00 C ATOM 455 O ASN A 34 2.959 -13.656 6.157 1.00 0.00 O ATOM 456 CB ASN A 34 1.778 -15.448 4.425 1.00 0.00 C ATOM 457 CG ASN A 34 1.963 -16.342 5.640 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.132 -16.363 6.547 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.060 -17.074 5.669 1.00 0.00 N ATOM 0 H ASN A 34 -0.464 -13.243 3.603 1.00 0.00 H new ATOM 0 HA ASN A 34 0.204 -14.338 5.402 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.208 -15.986 3.667 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.753 -15.225 3.992 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.244 -17.686 6.464 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.724 -17.028 4.896 1.00 0.00 H new ATOM 466 N CYS A 35 1.766 -11.919 5.439 1.00 0.00 N ATOM 467 CA CYS A 35 2.571 -10.976 6.171 1.00 0.00 C ATOM 468 C CYS A 35 1.777 -10.448 7.349 1.00 0.00 C ATOM 469 O CYS A 35 0.582 -10.175 7.225 1.00 0.00 O ATOM 470 CB CYS A 35 3.030 -9.835 5.272 1.00 0.00 C ATOM 471 SG CYS A 35 4.151 -10.342 3.920 1.00 0.00 S ATOM 0 H CYS A 35 1.017 -11.504 4.884 1.00 0.00 H new ATOM 0 HA CYS A 35 3.464 -11.482 6.538 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.153 -9.354 4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.534 -9.087 5.884 1.00 0.00 H new ATOM 0 HG CYS A 35 4.145 -9.435 2.989 1.00 0.00 H new ATOM 476 N GLY A 36 2.437 -10.328 8.488 1.00 0.00 N ATOM 477 CA GLY A 36 1.779 -9.865 9.701 1.00 0.00 C ATOM 478 C GLY A 36 1.132 -8.514 9.538 1.00 0.00 C ATOM 479 O GLY A 36 -0.017 -8.315 9.923 1.00 0.00 O ATOM 0 H GLY A 36 3.428 -10.544 8.600 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.022 -10.591 9.998 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.509 -9.817 10.509 1.00 0.00 H new ATOM 483 N THR A 37 1.860 -7.596 8.949 1.00 0.00 N ATOM 484 CA THR A 37 1.358 -6.266 8.741 1.00 0.00 C ATOM 485 C THR A 37 2.090 -5.592 7.581 1.00 0.00 C ATOM 486 O THR A 37 2.955 -6.205 6.937 1.00 0.00 O ATOM 487 CB THR A 37 1.485 -5.414 10.043 1.00 0.00 C ATOM 488 OG1 THR A 37 0.826 -4.145 9.888 1.00 0.00 O ATOM 489 CG2 THR A 37 2.947 -5.194 10.411 1.00 0.00 C ATOM 0 H THR A 37 2.808 -7.751 8.605 1.00 0.00 H new ATOM 0 HA THR A 37 0.301 -6.337 8.486 1.00 0.00 H new ATOM 0 HB THR A 37 1.002 -5.967 10.848 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.494 -3.447 9.723 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.007 -4.598 11.321 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.430 -6.157 10.575 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.451 -4.669 9.600 1.00 0.00 H new ATOM 497 N GLY A 38 1.746 -4.353 7.327 1.00 0.00 N ATOM 498 CA GLY A 38 2.337 -3.620 6.247 1.00 0.00 C ATOM 499 C GLY A 38 2.370 -2.148 6.529 1.00 0.00 C ATOM 500 O GLY A 38 1.541 -1.639 7.281 1.00 0.00 O ATOM 0 H GLY A 38 1.052 -3.832 7.863 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.351 -3.980 6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.774 -3.803 5.332 1.00 0.00 H new ATOM 504 N HIS A 39 3.325 -1.463 5.953 1.00 0.00 N ATOM 505 CA HIS A 39 3.427 -0.035 6.123 1.00 0.00 C ATOM 506 C HIS A 39 4.034 0.592 4.892 1.00 0.00 C ATOM 507 O HIS A 39 4.853 -0.018 4.210 1.00 0.00 O ATOM 508 CB HIS A 39 4.228 0.340 7.397 1.00 0.00 C ATOM 509 CG HIS A 39 5.712 0.095 7.327 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.315 -1.051 7.791 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.714 0.883 6.872 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.617 -0.960 7.629 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.889 0.205 7.074 1.00 0.00 N ATOM 0 H HIS A 39 4.046 -1.873 5.360 1.00 0.00 H new ATOM 0 HA HIS A 39 2.420 0.361 6.256 1.00 0.00 H new ATOM 0 HB2 HIS A 39 4.062 1.396 7.612 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.824 -0.224 8.238 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.608 1.863 6.432 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.341 -1.712 7.904 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.820 0.546 6.834 1.00 0.00 H new ATOM 522 N CYS A 40 3.635 1.792 4.610 1.00 0.00 N ATOM 523 CA CYS A 40 4.137 2.484 3.461 1.00 0.00 C ATOM 524 C CYS A 40 5.455 3.137 3.782 1.00 0.00 C ATOM 525 O CYS A 40 5.565 3.900 4.742 1.00 0.00 O ATOM 526 CB CYS A 40 3.134 3.506 2.995 1.00 0.00 C ATOM 527 SG CYS A 40 1.550 2.777 2.509 1.00 0.00 S ATOM 0 H CYS A 40 2.958 2.318 5.163 1.00 0.00 H new ATOM 0 HA CYS A 40 4.298 1.767 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.965 4.230 3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.549 4.055 2.150 1.00 0.00 H new ATOM 532 N GLU A 41 6.457 2.839 2.991 1.00 0.00 N ATOM 533 CA GLU A 41 7.769 3.376 3.220 1.00 0.00 C ATOM 534 C GLU A 41 8.294 4.040 1.960 1.00 0.00 C ATOM 535 O GLU A 41 8.082 3.540 0.859 1.00 0.00 O ATOM 536 CB GLU A 41 8.722 2.261 3.665 1.00 0.00 C ATOM 537 CG GLU A 41 10.059 2.752 4.171 1.00 0.00 C ATOM 538 CD GLU A 41 9.915 3.825 5.217 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.641 3.492 6.384 1.00 0.00 O ATOM 540 OE2 GLU A 41 10.084 5.011 4.878 1.00 0.00 O ATOM 0 H GLU A 41 6.384 2.224 2.180 1.00 0.00 H new ATOM 0 HA GLU A 41 7.708 4.125 4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.240 1.679 4.451 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.890 1.586 2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.617 1.914 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.642 3.139 3.335 1.00 0.00 H new ATOM 547 N ARG A 42 8.955 5.171 2.111 1.00 0.00 N ATOM 548 CA ARG A 42 9.538 5.838 0.977 1.00 0.00 C ATOM 549 C ARG A 42 10.953 5.392 0.795 1.00 0.00 C ATOM 550 O ARG A 42 11.805 5.596 1.658 1.00 0.00 O ATOM 551 CB ARG A 42 9.454 7.353 1.096 1.00 0.00 C ATOM 552 CG ARG A 42 8.057 7.877 0.879 1.00 0.00 C ATOM 553 CD ARG A 42 8.013 9.391 0.821 1.00 0.00 C ATOM 554 NE ARG A 42 8.446 9.904 -0.478 1.00 0.00 N ATOM 555 CZ ARG A 42 8.223 11.159 -0.899 1.00 0.00 C ATOM 556 NH1 ARG A 42 7.582 12.022 -0.118 1.00 0.00 N ATOM 557 NH2 ARG A 42 8.629 11.540 -2.102 1.00 0.00 N ATOM 0 H ARG A 42 9.098 5.641 3.005 1.00 0.00 H new ATOM 0 HA ARG A 42 8.961 5.561 0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.802 7.656 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.126 7.808 0.368 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.658 7.468 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.411 7.528 1.684 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.998 9.732 1.025 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.651 9.802 1.604 1.00 0.00 H new ATOM 0 HE ARG A 42 8.947 9.271 -1.101 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.258 11.732 0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.414 12.975 -0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.112 10.879 -2.710 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.458 12.494 -2.419 1.00 0.00 H new ATOM 571 N ARG A 43 11.191 4.755 -0.309 1.00 0.00 N ATOM 572 CA ARG A 43 12.490 4.215 -0.617 1.00 0.00 C ATOM 573 C ARG A 43 13.134 5.081 -1.678 1.00 0.00 C ATOM 574 O ARG A 43 12.760 5.012 -2.848 1.00 0.00 O ATOM 575 CB ARG A 43 12.357 2.764 -1.119 1.00 0.00 C ATOM 576 CG ARG A 43 11.160 2.008 -0.529 1.00 0.00 C ATOM 577 CD ARG A 43 11.204 1.945 0.992 1.00 0.00 C ATOM 578 NE ARG A 43 12.159 0.964 1.488 1.00 0.00 N ATOM 579 CZ ARG A 43 13.233 1.254 2.230 1.00 0.00 C ATOM 580 NH1 ARG A 43 13.502 2.517 2.560 1.00 0.00 N ATOM 581 NH2 ARG A 43 14.030 0.279 2.645 1.00 0.00 N ATOM 0 H ARG A 43 10.489 4.591 -1.030 1.00 0.00 H new ATOM 0 HA ARG A 43 13.110 4.209 0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.269 2.773 -2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.271 2.222 -0.878 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.236 2.494 -0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.140 0.995 -0.931 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.463 2.928 1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 43 10.211 1.702 1.370 1.00 0.00 H new ATOM 0 HE ARG A 43 11.997 -0.015 1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.887 3.268 2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.323 2.732 3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 43 13.823 -0.689 2.398 1.00 0.00 H new ATOM 0 HH22 ARG A 43 14.850 0.497 3.211 1.00 0.00 H new ATOM 595 N GLY A 44 14.065 5.923 -1.266 1.00 0.00 N ATOM 596 CA GLY A 44 14.695 6.831 -2.196 1.00 0.00 C ATOM 597 C GLY A 44 13.682 7.776 -2.803 1.00 0.00 C ATOM 598 O GLY A 44 13.615 7.937 -4.022 1.00 0.00 O ATOM 0 H GLY A 44 14.396 5.994 -0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.469 7.402 -1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.187 6.264 -2.986 1.00 0.00 H new ATOM 602 N GLY A 45 12.891 8.416 -1.942 1.00 0.00 N ATOM 603 CA GLY A 45 11.839 9.302 -2.399 1.00 0.00 C ATOM 604 C GLY A 45 10.638 8.585 -2.984 1.00 0.00 C ATOM 605 O GLY A 45 9.587 9.185 -3.152 1.00 0.00 O ATOM 0 H GLY A 45 12.964 8.333 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.509 9.919 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.248 9.977 -3.151 1.00 0.00 H new ATOM 609 N ARG A 46 10.787 7.312 -3.265 1.00 0.00 N ATOM 610 CA ARG A 46 9.733 6.547 -3.906 1.00 0.00 C ATOM 611 C ARG A 46 8.879 5.799 -2.896 1.00 0.00 C ATOM 612 O ARG A 46 9.330 4.836 -2.288 1.00 0.00 O ATOM 613 CB ARG A 46 10.324 5.588 -4.936 1.00 0.00 C ATOM 614 CG ARG A 46 11.181 6.290 -5.977 1.00 0.00 C ATOM 615 CD ARG A 46 10.375 7.319 -6.759 1.00 0.00 C ATOM 616 NE ARG A 46 11.212 8.090 -7.674 1.00 0.00 N ATOM 617 CZ ARG A 46 10.973 9.357 -8.029 1.00 0.00 C ATOM 618 NH1 ARG A 46 9.908 10.000 -7.556 1.00 0.00 N ATOM 619 NH2 ARG A 46 11.802 9.979 -8.856 1.00 0.00 N ATOM 0 H ARG A 46 11.631 6.778 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 46 9.078 7.252 -4.418 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.926 4.838 -4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.514 5.058 -5.437 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.022 6.781 -5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.598 5.553 -6.664 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.592 6.813 -7.323 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.880 7.996 -6.063 1.00 0.00 H new ATOM 0 HE ARG A 46 12.033 7.632 -8.069 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.268 9.526 -6.918 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.732 10.966 -7.831 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.620 9.491 -9.220 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.621 10.945 -9.128 1.00 0.00 H new ATOM 633 N PRO A 47 7.635 6.255 -2.685 1.00 0.00 N ATOM 634 CA PRO A 47 6.696 5.593 -1.784 1.00 0.00 C ATOM 635 C PRO A 47 6.400 4.178 -2.249 1.00 0.00 C ATOM 636 O PRO A 47 6.095 3.958 -3.405 1.00 0.00 O ATOM 637 CB PRO A 47 5.430 6.448 -1.889 1.00 0.00 C ATOM 638 CG PRO A 47 5.881 7.754 -2.429 1.00 0.00 C ATOM 639 CD PRO A 47 7.051 7.453 -3.304 1.00 0.00 C ATOM 0 HA PRO A 47 7.084 5.511 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.695 5.983 -2.547 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.955 6.568 -0.915 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.085 8.239 -2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 47 6.160 8.434 -1.624 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.746 7.266 -4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.760 8.281 -3.327 1.00 0.00 H new ATOM 647 N THR A 48 6.548 3.225 -1.370 1.00 0.00 N ATOM 648 CA THR A 48 6.262 1.848 -1.706 1.00 0.00 C ATOM 649 C THR A 48 5.636 1.124 -0.510 1.00 0.00 C ATOM 650 O THR A 48 5.811 1.545 0.638 1.00 0.00 O ATOM 651 CB THR A 48 7.544 1.112 -2.164 1.00 0.00 C ATOM 652 OG1 THR A 48 8.319 1.982 -3.006 1.00 0.00 O ATOM 653 CG2 THR A 48 7.189 -0.138 -2.956 1.00 0.00 C ATOM 0 H THR A 48 6.866 3.372 -0.412 1.00 0.00 H new ATOM 0 HA THR A 48 5.551 1.843 -2.532 1.00 0.00 H new ATOM 0 HB THR A 48 8.114 0.829 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.132 1.518 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.103 -0.642 -3.269 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.600 -0.810 -2.331 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.609 0.141 -3.836 1.00 0.00 H new ATOM 661 N CYS A 49 4.901 0.062 -0.774 1.00 0.00 N ATOM 662 CA CYS A 49 4.283 -0.714 0.282 1.00 0.00 C ATOM 663 C CYS A 49 5.232 -1.806 0.739 1.00 0.00 C ATOM 664 O CYS A 49 5.561 -2.721 -0.031 1.00 0.00 O ATOM 665 CB CYS A 49 2.974 -1.344 -0.208 1.00 0.00 C ATOM 666 SG CYS A 49 2.276 -2.596 0.923 1.00 0.00 S ATOM 0 H CYS A 49 4.717 -0.284 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 49 4.062 -0.049 1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.237 -0.554 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.148 -1.805 -1.180 1.00 0.00 H new ATOM 671 N VAL A 50 5.700 -1.705 1.972 1.00 0.00 N ATOM 672 CA VAL A 50 6.607 -2.693 2.503 1.00 0.00 C ATOM 673 C VAL A 50 5.968 -3.433 3.686 1.00 0.00 C ATOM 674 O VAL A 50 5.439 -2.815 4.619 1.00 0.00 O ATOM 675 CB VAL A 50 7.982 -2.079 2.902 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.600 -1.342 1.722 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.853 -1.147 4.084 1.00 0.00 C ATOM 0 H VAL A 50 5.465 -0.950 2.617 1.00 0.00 H new ATOM 0 HA VAL A 50 6.803 -3.413 1.708 1.00 0.00 H new ATOM 0 HB VAL A 50 8.636 -2.902 3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.560 -0.920 2.019 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.750 -2.038 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.934 -0.540 1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.832 -0.738 4.333 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.173 -0.333 3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.461 -1.697 4.940 1.00 0.00 H new ATOM 687 N CYS A 51 5.990 -4.745 3.625 1.00 0.00 N ATOM 688 CA CYS A 51 5.374 -5.563 4.653 1.00 0.00 C ATOM 689 C CYS A 51 6.332 -5.847 5.794 1.00 0.00 C ATOM 690 O CYS A 51 7.548 -5.892 5.608 1.00 0.00 O ATOM 691 CB CYS A 51 4.866 -6.868 4.058 1.00 0.00 C ATOM 692 SG CYS A 51 3.727 -6.642 2.656 1.00 0.00 S ATOM 0 H CYS A 51 6.429 -5.274 2.872 1.00 0.00 H new ATOM 0 HA CYS A 51 4.532 -5.002 5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.718 -7.463 3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.360 -7.439 4.837 1.00 0.00 H new ATOM 697 N SER A 52 5.782 -6.030 6.976 1.00 0.00 N ATOM 698 CA SER A 52 6.568 -6.329 8.152 1.00 0.00 C ATOM 699 C SER A 52 5.947 -7.498 8.912 1.00 0.00 C ATOM 700 O SER A 52 4.762 -7.806 8.724 1.00 0.00 O ATOM 701 CB SER A 52 6.659 -5.088 9.040 1.00 0.00 C ATOM 702 OG SER A 52 7.186 -3.990 8.307 1.00 0.00 O ATOM 0 H SER A 52 4.778 -5.975 7.147 1.00 0.00 H new ATOM 0 HA SER A 52 7.576 -6.615 7.852 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.671 -4.835 9.425 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.293 -5.296 9.902 1.00 0.00 H new ATOM 0 HG SER A 52 6.559 -3.238 8.349 1.00 0.00 H new