USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 329 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 10 CYS SG : rot 158:sc= 0.514 USER MOD Set 1.2: A 13 CYS SG : rot -55:sc= -0.843 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.77 X(o=-4.4,f=-4.8) USER MOD Set 1.4: A 38 CYS SG : rot 136:sc= -2.31 USER MOD Set 2.1: A 27 CYS SG : rot 49:sc= 2.01 USER MOD Set 2.2: A 30 CYS SG : rot -55:sc= -2.03! USER MOD Set 2.3: A 51 CYS SG : rot -122:sc= -1.69! USER MOD Set 2.4: A 54 CYS SG : rot 150:sc=-0.00664 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.242 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.997 K(o=-1,f=-3.8!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc=-6.79e-05 X(o=-6.8e-05,f=-0.2) USER MOD Single : A 36 GLN : amide:sc= -2.02! C(o=-2!,f=-2.3!) USER MOD Single : A 39 TYR OH : rot 180:sc= -1.1 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.842 8.168 0.216 1.00 1.36 N ATOM 107 CA ALA A 8 -5.576 7.193 1.025 1.00 1.52 C ATOM 108 C ALA A 8 -6.727 6.564 0.236 1.00 1.56 C ATOM 109 O ALA A 8 -7.822 6.362 0.768 1.00 1.92 O ATOM 110 CB ALA A 8 -6.091 7.844 2.301 1.00 1.86 C ATOM 0 HA ALA A 8 -4.886 6.393 1.294 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.635 7.107 2.892 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.250 8.225 2.880 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.758 8.667 2.046 1.00 1.86 H new ATOM 116 N VAL A 9 -6.471 6.246 -1.034 1.00 1.42 N ATOM 117 CA VAL A 9 -7.481 5.635 -1.895 1.00 1.48 C ATOM 118 C VAL A 9 -6.893 4.452 -2.668 1.00 1.38 C ATOM 119 O VAL A 9 -5.812 4.558 -3.251 1.00 1.50 O ATOM 120 CB VAL A 9 -8.069 6.658 -2.895 1.00 1.67 C ATOM 121 CG1 VAL A 9 -8.861 7.735 -2.164 1.00 1.87 C ATOM 122 CG2 VAL A 9 -6.969 7.282 -3.744 1.00 1.71 C ATOM 0 H VAL A 9 -5.571 6.402 -1.488 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.283 5.281 -1.247 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.750 6.126 -3.560 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.265 8.443 -2.887 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.680 7.273 -1.612 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.206 8.260 -1.469 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.408 7.998 -4.439 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.257 7.794 -3.097 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.454 6.501 -4.304 1.00 1.71 H new ATOM 132 N CYS A 10 -7.607 3.324 -2.660 1.00 1.22 N ATOM 133 CA CYS A 10 -7.151 2.120 -3.356 1.00 1.15 C ATOM 134 C CYS A 10 -7.094 2.345 -4.869 1.00 1.28 C ATOM 135 O CYS A 10 -7.781 3.217 -5.403 1.00 1.45 O ATOM 136 CB CYS A 10 -8.062 0.937 -3.019 1.00 1.07 C ATOM 137 SG CYS A 10 -7.724 -0.574 -3.979 1.00 1.15 S ATOM 0 H CYS A 10 -8.501 3.220 -2.180 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.141 1.891 -3.016 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -7.962 0.708 -1.958 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.098 1.234 -3.185 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.188 -1.607 -3.340 1.00 1.15 H new ATOM 142 N SER A 11 -6.257 1.559 -5.546 1.00 1.24 N ATOM 143 CA SER A 11 -6.089 1.671 -6.993 1.00 1.40 C ATOM 144 C SER A 11 -6.723 0.492 -7.738 1.00 1.40 C ATOM 145 O SER A 11 -7.165 0.645 -8.878 1.00 1.56 O ATOM 146 CB SER A 11 -4.600 1.765 -7.345 1.00 1.47 C ATOM 147 OG SER A 11 -4.251 3.085 -7.730 1.00 1.98 O ATOM 0 H SER A 11 -5.683 0.836 -5.113 1.00 1.24 H new ATOM 0 HA SER A 11 -6.601 2.579 -7.311 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.000 1.462 -6.487 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.370 1.073 -8.155 1.00 1.47 H new ATOM 0 HG SER A 11 -3.296 3.121 -7.948 1.00 1.98 H new ATOM 153 N ILE A 12 -6.773 -0.682 -7.096 1.00 1.28 N ATOM 154 CA ILE A 12 -7.359 -1.867 -7.718 1.00 1.31 C ATOM 155 C ILE A 12 -8.869 -1.708 -7.884 1.00 1.40 C ATOM 156 O ILE A 12 -9.444 -2.172 -8.871 1.00 1.61 O ATOM 157 CB ILE A 12 -7.067 -3.139 -6.882 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.617 -3.591 -7.079 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.029 -4.265 -7.244 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.672 -3.076 -6.013 1.00 1.25 C ATOM 0 H ILE A 12 -6.416 -0.832 -6.152 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.901 -1.975 -8.701 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.215 -2.892 -5.831 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.583 -4.680 -7.088 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.269 -3.253 -8.055 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.802 -5.145 -6.643 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.053 -3.946 -7.048 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.921 -4.510 -8.301 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.663 -3.436 -6.216 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.677 -1.986 -6.018 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -4.995 -3.435 -5.036 1.00 1.25 H new ATOM 172 N CYS A 13 -9.505 -1.073 -6.899 1.00 1.32 N ATOM 173 CA CYS A 13 -10.950 -0.879 -6.915 1.00 1.45 C ATOM 174 C CYS A 13 -11.364 0.595 -6.739 1.00 1.60 C ATOM 175 O CYS A 13 -12.554 0.909 -6.795 1.00 1.99 O ATOM 176 CB CYS A 13 -11.569 -1.745 -5.817 1.00 1.73 C ATOM 177 SG CYS A 13 -11.444 -1.036 -4.141 1.00 1.95 S ATOM 0 H CYS A 13 -9.038 -0.684 -6.079 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.320 -1.178 -7.896 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.621 -1.911 -6.051 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.083 -2.721 -5.823 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.200 -0.771 -3.873 1.00 1.95 H new ATOM 182 N MET A 14 -10.386 1.494 -6.532 1.00 1.69 N ATOM 183 CA MET A 14 -10.664 2.926 -6.355 1.00 2.17 C ATOM 184 C MET A 14 -11.629 3.174 -5.189 1.00 2.06 C ATOM 185 O MET A 14 -12.796 3.514 -5.396 1.00 2.62 O ATOM 186 CB MET A 14 -11.220 3.537 -7.652 1.00 2.86 C ATOM 187 CG MET A 14 -10.153 4.171 -8.532 1.00 3.62 C ATOM 188 SD MET A 14 -10.593 4.151 -10.281 1.00 4.59 S ATOM 189 CE MET A 14 -9.146 4.917 -11.009 1.00 5.20 C ATOM 0 H MET A 14 -9.396 1.252 -6.484 1.00 1.69 H new ATOM 0 HA MET A 14 -9.720 3.415 -6.115 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.733 2.760 -8.219 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.965 4.291 -7.398 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.990 5.201 -8.214 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.211 3.641 -8.392 1.00 3.62 H new ATOM 0 HE1 MET A 14 -9.270 4.975 -12.090 1.00 5.20 H new ATOM 0 HE2 MET A 14 -9.023 5.921 -10.604 1.00 5.20 H new ATOM 0 HE3 MET A 14 -8.263 4.321 -10.777 1.00 5.20 H new ATOM 199 N ASP A 15 -11.129 3.006 -3.961 1.00 1.75 N ATOM 200 CA ASP A 15 -11.940 3.216 -2.758 1.00 1.84 C ATOM 201 C ASP A 15 -11.060 3.483 -1.540 1.00 1.75 C ATOM 202 O ASP A 15 -10.127 2.725 -1.259 1.00 2.34 O ATOM 203 CB ASP A 15 -12.834 1.998 -2.489 1.00 2.15 C ATOM 204 CG ASP A 15 -14.222 2.134 -3.092 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.821 3.226 -2.981 1.00 2.91 O ATOM 206 OD2 ASP A 15 -14.715 1.142 -3.671 1.00 3.12 O ATOM 0 H ASP A 15 -10.166 2.725 -3.774 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.568 4.090 -2.933 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.354 1.106 -2.893 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.924 1.852 -1.413 1.00 2.15 H new ATOM 211 N GLY A 16 -11.365 4.561 -0.815 1.00 1.75 N ATOM 212 CA GLY A 16 -10.599 4.911 0.370 1.00 1.76 C ATOM 213 C GLY A 16 -11.406 4.764 1.651 1.00 1.79 C ATOM 214 O GLY A 16 -11.481 5.699 2.450 1.00 2.31 O ATOM 0 H GLY A 16 -12.132 5.199 -1.030 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.714 4.277 0.427 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.249 5.939 0.281 1.00 1.76 H new ATOM 218 N GLU A 17 -12.010 3.588 1.841 1.00 1.63 N ATOM 219 CA GLU A 17 -12.820 3.316 3.031 1.00 1.86 C ATOM 220 C GLU A 17 -12.143 2.293 3.950 1.00 2.02 C ATOM 221 O GLU A 17 -12.098 2.487 5.167 1.00 2.77 O ATOM 222 CB GLU A 17 -14.209 2.816 2.622 1.00 2.00 C ATOM 223 CG GLU A 17 -15.346 3.705 3.107 1.00 2.22 C ATOM 224 CD GLU A 17 -16.438 2.921 3.806 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.214 2.492 4.958 1.00 3.24 O ATOM 226 OE2 GLU A 17 -17.516 2.734 3.203 1.00 3.35 O ATOM 0 H GLU A 17 -11.953 2.809 1.185 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.921 4.249 3.585 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.254 2.744 1.535 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.353 1.810 3.015 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.949 4.457 3.789 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.773 4.239 2.258 1.00 2.22 H new ATOM 233 N SER A 18 -11.623 1.207 3.360 1.00 1.91 N ATOM 234 CA SER A 18 -10.949 0.141 4.113 1.00 2.27 C ATOM 235 C SER A 18 -11.948 -0.716 4.894 1.00 2.49 C ATOM 236 O SER A 18 -12.813 -0.194 5.599 1.00 3.16 O ATOM 237 CB SER A 18 -9.902 0.723 5.072 1.00 2.71 C ATOM 238 OG SER A 18 -8.885 -0.226 5.352 1.00 3.39 O ATOM 0 H SER A 18 -11.658 1.044 2.354 1.00 1.91 H new ATOM 0 HA SER A 18 -10.447 -0.496 3.385 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.459 1.617 4.633 1.00 2.71 H new ATOM 0 HB3 SER A 18 -10.384 1.029 6.000 1.00 2.71 H new ATOM 0 HG SER A 18 -8.229 0.169 5.964 1.00 3.39 H new ATOM 244 N GLN A 19 -11.822 -2.036 4.756 1.00 2.13 N ATOM 245 CA GLN A 19 -12.716 -2.976 5.441 1.00 2.49 C ATOM 246 C GLN A 19 -11.969 -4.244 5.870 1.00 2.28 C ATOM 247 O GLN A 19 -10.878 -4.519 5.384 1.00 2.07 O ATOM 248 CB GLN A 19 -13.885 -3.342 4.524 1.00 2.82 C ATOM 249 CG GLN A 19 -14.854 -2.192 4.282 1.00 3.40 C ATOM 250 CD GLN A 19 -15.744 -2.412 3.073 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.201 -3.527 2.818 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.999 -1.346 2.320 1.00 4.46 N ATOM 0 H GLN A 19 -11.110 -2.481 4.176 1.00 2.13 H new ATOM 0 HA GLN A 19 -13.096 -2.490 6.339 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.492 -3.682 3.566 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -14.430 -4.179 4.960 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -15.478 -2.057 5.166 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.289 -1.270 4.147 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.600 -0.440 2.567 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.593 -1.434 1.496 1.00 4.46 H new ATOM 261 N ASN A 20 -12.567 -5.014 6.784 1.00 2.65 N ATOM 262 CA ASN A 20 -11.949 -6.255 7.271 1.00 2.67 C ATOM 263 C ASN A 20 -11.612 -7.194 6.113 1.00 2.02 C ATOM 264 O ASN A 20 -10.481 -7.673 6.007 1.00 2.36 O ATOM 265 CB ASN A 20 -12.876 -6.966 8.265 1.00 3.28 C ATOM 266 CG ASN A 20 -12.536 -6.646 9.711 1.00 4.11 C ATOM 267 OD1 ASN A 20 -11.393 -6.800 10.141 1.00 4.65 O ATOM 268 ND2 ASN A 20 -13.531 -6.204 10.474 1.00 4.67 N ATOM 0 H ASN A 20 -13.474 -4.803 7.201 1.00 2.65 H new ATOM 0 HA ASN A 20 -11.023 -5.986 7.779 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.908 -6.676 8.065 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.812 -8.043 8.110 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -13.361 -5.979 11.454 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -14.465 -6.090 10.079 1.00 4.67 H new ATOM 275 N SER A 21 -12.594 -7.445 5.241 1.00 1.75 N ATOM 276 CA SER A 21 -12.396 -8.320 4.084 1.00 1.96 C ATOM 277 C SER A 21 -11.310 -7.771 3.151 1.00 1.96 C ATOM 278 O SER A 21 -10.669 -8.530 2.424 1.00 2.67 O ATOM 279 CB SER A 21 -13.711 -8.493 3.316 1.00 2.65 C ATOM 280 OG SER A 21 -14.550 -9.445 3.948 1.00 3.14 O ATOM 0 H SER A 21 -13.533 -7.054 5.316 1.00 1.75 H new ATOM 0 HA SER A 21 -12.067 -9.292 4.452 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.227 -7.535 3.252 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.500 -8.811 2.295 1.00 2.65 H new ATOM 0 HG SER A 21 -15.383 -9.536 3.440 1.00 3.14 H new ATOM 286 N ASN A 22 -11.106 -6.451 3.179 1.00 1.45 N ATOM 287 CA ASN A 22 -10.098 -5.805 2.344 1.00 1.59 C ATOM 288 C ASN A 22 -9.659 -4.474 2.962 1.00 1.50 C ATOM 289 O ASN A 22 -10.254 -3.429 2.694 1.00 1.99 O ATOM 290 CB ASN A 22 -10.636 -5.591 0.917 1.00 2.13 C ATOM 291 CG ASN A 22 -11.927 -4.781 0.874 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.863 -5.033 1.635 1.00 3.11 O ATOM 293 ND2 ASN A 22 -11.987 -3.804 -0.024 1.00 3.14 N ATOM 0 H ASN A 22 -11.630 -5.809 3.775 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.227 -6.458 2.288 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -9.877 -5.083 0.322 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.809 -6.562 0.452 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -12.828 -3.233 -0.101 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -11.192 -3.625 -0.637 1.00 3.14 H new ATOM 300 N VAL A 23 -8.620 -4.518 3.804 1.00 1.22 N ATOM 301 CA VAL A 23 -8.122 -3.304 4.457 1.00 1.33 C ATOM 302 C VAL A 23 -7.085 -2.600 3.589 1.00 1.18 C ATOM 303 O VAL A 23 -6.141 -3.226 3.103 1.00 1.44 O ATOM 304 CB VAL A 23 -7.508 -3.574 5.856 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.598 -3.759 6.901 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.572 -4.775 5.837 1.00 1.50 C ATOM 0 H VAL A 23 -8.114 -5.370 4.046 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.994 -2.664 4.591 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.917 -2.699 6.126 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -8.142 -3.947 7.873 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -9.208 -2.857 6.954 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -9.226 -4.606 6.625 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -6.162 -4.932 6.835 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.125 -5.662 5.528 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.759 -4.591 5.135 1.00 1.50 H new ATOM 316 N ILE A 24 -7.269 -1.295 3.403 1.00 0.95 N ATOM 317 CA ILE A 24 -6.349 -0.502 2.597 1.00 0.84 C ATOM 318 C ILE A 24 -5.063 -0.215 3.370 1.00 0.93 C ATOM 319 O ILE A 24 -5.060 0.540 4.346 1.00 1.20 O ATOM 320 CB ILE A 24 -6.998 0.819 2.109 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.086 1.516 1.096 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.314 1.752 3.275 1.00 1.14 C ATOM 323 CD1 ILE A 24 -6.833 2.154 -0.055 1.00 1.07 C ATOM 0 H ILE A 24 -8.046 -0.766 3.800 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.102 -1.091 1.713 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.941 0.568 1.622 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.505 2.282 1.610 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.376 0.790 0.699 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.768 2.668 2.896 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -8.007 1.260 3.958 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.394 1.996 3.806 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.122 2.628 -0.732 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.392 1.389 -0.594 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.523 2.904 0.331 1.00 1.07 H new ATOM 335 N LEU A 25 -3.970 -0.837 2.931 1.00 0.83 N ATOM 336 CA LEU A 25 -2.671 -0.668 3.577 1.00 0.96 C ATOM 337 C LEU A 25 -1.817 0.341 2.817 1.00 0.97 C ATOM 338 O LEU A 25 -2.047 0.596 1.632 1.00 0.91 O ATOM 339 CB LEU A 25 -1.935 -2.012 3.677 1.00 1.00 C ATOM 340 CG LEU A 25 -2.826 -3.229 3.957 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.988 -4.497 4.054 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.629 -3.029 5.235 1.00 2.07 C ATOM 0 H LEU A 25 -3.959 -1.465 2.127 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.844 -0.289 4.584 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.397 -2.183 2.744 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.188 -1.940 4.467 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.523 -3.335 3.125 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.638 -5.349 4.253 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.459 -4.656 3.114 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.266 -4.395 4.864 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.253 -3.905 5.413 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.948 -2.892 6.075 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.261 -2.147 5.133 1.00 2.07 H new ATOM 354 N PHE A 26 -0.835 0.913 3.509 1.00 1.12 N ATOM 355 CA PHE A 26 0.056 1.902 2.908 1.00 1.20 C ATOM 356 C PHE A 26 1.433 1.310 2.640 1.00 1.32 C ATOM 357 O PHE A 26 1.877 0.397 3.341 1.00 1.44 O ATOM 358 CB PHE A 26 0.183 3.125 3.818 1.00 1.34 C ATOM 359 CG PHE A 26 -0.969 4.088 3.715 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.278 3.638 3.785 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.741 5.445 3.554 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.337 4.522 3.697 1.00 1.65 C ATOM 363 CE2 PHE A 26 -1.795 6.334 3.463 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.094 5.871 3.536 1.00 1.79 C ATOM 0 H PHE A 26 -0.636 0.708 4.488 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.377 2.208 1.955 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.271 2.789 4.851 1.00 1.34 H new ATOM 0 HB3 PHE A 26 1.106 3.651 3.575 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.473 2.583 3.910 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.273 5.813 3.499 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.352 4.158 3.754 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.603 7.389 3.335 1.00 1.75 H new ATOM 0 HZ PHE A 26 -3.919 6.564 3.467 1.00 1.79 H new ATOM 374 N CYS A 27 2.108 1.838 1.619 1.00 1.41 N ATOM 375 CA CYS A 27 3.443 1.363 1.255 1.00 1.61 C ATOM 376 C CYS A 27 4.483 1.757 2.308 1.00 1.74 C ATOM 377 O CYS A 27 4.142 2.252 3.384 1.00 1.77 O ATOM 378 CB CYS A 27 3.851 1.949 -0.097 1.00 1.85 C ATOM 379 SG CYS A 27 3.572 0.850 -1.519 1.00 2.57 S ATOM 0 H CYS A 27 1.754 2.592 1.031 1.00 1.41 H new ATOM 0 HA CYS A 27 3.405 0.275 1.196 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.299 2.875 -0.257 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.908 2.211 -0.060 1.00 1.85 H new ATOM 0 HG CYS A 27 2.361 0.379 -1.472 1.00 2.57 H new ATOM 384 N ASP A 28 5.754 1.539 1.975 1.00 1.97 N ATOM 385 CA ASP A 28 6.862 1.868 2.866 1.00 2.26 C ATOM 386 C ASP A 28 7.796 2.910 2.239 1.00 1.98 C ATOM 387 O ASP A 28 8.488 3.638 2.953 1.00 2.42 O ATOM 388 CB ASP A 28 7.649 0.594 3.210 1.00 2.91 C ATOM 389 CG ASP A 28 8.298 0.636 4.585 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.909 1.490 5.414 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.196 -0.197 4.838 1.00 4.50 O ATOM 0 H ASP A 28 6.042 1.132 1.085 1.00 1.97 H new ATOM 0 HA ASP A 28 6.447 2.298 3.778 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.978 -0.263 3.160 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.421 0.439 2.457 1.00 2.91 H new ATOM 396 N MET A 29 7.828 2.967 0.899 1.00 1.83 N ATOM 397 CA MET A 29 8.688 3.905 0.184 1.00 2.30 C ATOM 398 C MET A 29 7.880 5.016 -0.493 1.00 2.71 C ATOM 399 O MET A 29 7.983 6.184 -0.110 1.00 3.26 O ATOM 400 CB MET A 29 9.520 3.150 -0.860 1.00 2.40 C ATOM 401 CG MET A 29 11.012 3.140 -0.569 1.00 2.84 C ATOM 402 SD MET A 29 11.776 4.755 -0.802 1.00 3.41 S ATOM 403 CE MET A 29 13.513 4.329 -0.696 1.00 3.85 C ATOM 0 H MET A 29 7.265 2.371 0.293 1.00 1.83 H new ATOM 0 HA MET A 29 9.349 4.376 0.912 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.164 2.121 -0.919 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.354 3.601 -1.838 1.00 2.40 H new ATOM 0 HG2 MET A 29 11.176 2.810 0.457 1.00 2.84 H new ATOM 0 HG3 MET A 29 11.500 2.414 -1.220 1.00 2.84 H new ATOM 0 HE1 MET A 29 14.116 5.228 -0.822 1.00 3.85 H new ATOM 0 HE2 MET A 29 13.720 3.886 0.278 1.00 3.85 H new ATOM 0 HE3 MET A 29 13.761 3.613 -1.480 1.00 3.85 H new ATOM 413 N CYS A 30 7.087 4.649 -1.505 1.00 2.69 N ATOM 414 CA CYS A 30 6.275 5.621 -2.242 1.00 3.19 C ATOM 415 C CYS A 30 5.088 6.120 -1.407 1.00 2.97 C ATOM 416 O CYS A 30 4.693 7.280 -1.530 1.00 3.58 O ATOM 417 CB CYS A 30 5.794 5.019 -3.571 1.00 4.05 C ATOM 418 SG CYS A 30 4.376 3.886 -3.422 1.00 5.06 S ATOM 0 H CYS A 30 6.991 3.688 -1.832 1.00 2.69 H new ATOM 0 HA CYS A 30 6.905 6.484 -2.457 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.524 5.831 -4.246 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.623 4.483 -4.033 1.00 4.05 H new ATOM 0 HG CYS A 30 4.659 2.947 -2.569 1.00 5.06 H new ATOM 423 N ASN A 31 4.537 5.239 -0.557 1.00 2.45 N ATOM 424 CA ASN A 31 3.404 5.569 0.323 1.00 2.64 C ATOM 425 C ASN A 31 2.046 5.354 -0.360 1.00 2.09 C ATOM 426 O ASN A 31 1.056 5.992 0.005 1.00 2.28 O ATOM 427 CB ASN A 31 3.510 7.006 0.857 1.00 3.36 C ATOM 428 CG ASN A 31 3.058 7.118 2.303 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.879 7.336 2.582 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.995 6.966 3.235 1.00 4.65 N ATOM 0 H ASN A 31 4.864 4.278 -0.460 1.00 2.45 H new ATOM 0 HA ASN A 31 3.460 4.878 1.164 1.00 2.64 H new ATOM 0 HB2 ASN A 31 4.542 7.347 0.774 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.905 7.667 0.237 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.747 7.029 4.222 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.961 6.786 2.962 1.00 4.65 H new ATOM 437 N LEU A 32 1.993 4.431 -1.328 1.00 1.69 N ATOM 438 CA LEU A 32 0.748 4.113 -2.028 1.00 1.44 C ATOM 439 C LEU A 32 -0.273 3.517 -1.053 1.00 1.30 C ATOM 440 O LEU A 32 0.068 3.179 0.081 1.00 1.46 O ATOM 441 CB LEU A 32 1.029 3.121 -3.162 1.00 1.76 C ATOM 442 CG LEU A 32 0.059 3.186 -4.347 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.795 3.584 -5.617 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.647 1.849 -4.534 1.00 2.03 C ATOM 0 H LEU A 32 2.800 3.892 -1.643 1.00 1.69 H new ATOM 0 HA LEU A 32 0.336 5.031 -2.448 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.040 3.294 -3.532 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.008 2.111 -2.752 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.694 3.945 -4.134 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.091 3.625 -6.448 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.253 4.564 -5.480 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.570 2.849 -5.834 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.332 1.914 -5.380 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.092 1.071 -4.725 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.207 1.604 -3.632 1.00 2.03 H new ATOM 456 N ALA A 33 -1.525 3.390 -1.496 1.00 1.17 N ATOM 457 CA ALA A 33 -2.581 2.833 -0.653 1.00 1.05 C ATOM 458 C ALA A 33 -3.492 1.904 -1.444 1.00 0.96 C ATOM 459 O ALA A 33 -4.127 2.320 -2.412 1.00 1.10 O ATOM 460 CB ALA A 33 -3.397 3.947 -0.015 1.00 1.13 C ATOM 0 H ALA A 33 -1.830 3.664 -2.430 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.102 2.249 0.133 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.179 3.514 0.609 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.746 4.569 0.599 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -3.852 4.557 -0.795 1.00 1.13 H new ATOM 466 N VAL A 34 -3.555 0.642 -1.017 1.00 0.82 N ATOM 467 CA VAL A 34 -4.394 -0.358 -1.673 1.00 0.77 C ATOM 468 C VAL A 34 -4.782 -1.453 -0.690 1.00 0.66 C ATOM 469 O VAL A 34 -4.043 -1.735 0.257 1.00 0.62 O ATOM 470 CB VAL A 34 -3.681 -1.018 -2.876 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.570 -0.054 -4.045 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.307 -1.534 -2.471 1.00 0.76 C ATOM 0 H VAL A 34 -3.032 0.288 -0.216 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.279 0.166 -2.033 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.285 -1.866 -3.198 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.064 -0.546 -4.876 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.567 0.254 -4.358 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.998 0.823 -3.741 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.823 -1.994 -3.332 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.698 -0.704 -2.113 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.415 -2.273 -1.677 1.00 0.76 H new ATOM 482 N HIS A 35 -5.927 -2.085 -0.922 1.00 0.69 N ATOM 483 CA HIS A 35 -6.376 -3.164 -0.050 1.00 0.66 C ATOM 484 C HIS A 35 -5.521 -4.406 -0.282 1.00 0.59 C ATOM 485 O HIS A 35 -5.308 -4.813 -1.425 1.00 0.67 O ATOM 486 CB HIS A 35 -7.852 -3.505 -0.288 1.00 0.77 C ATOM 487 CG HIS A 35 -8.773 -2.324 -0.253 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.322 -1.812 -1.402 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.215 -1.604 0.805 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.079 -0.799 -1.023 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.047 -0.635 0.308 1.00 1.49 N ATOM 0 H HIS A 35 -6.555 -1.872 -1.697 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.269 -2.826 0.981 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.947 -3.996 -1.256 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.173 -4.223 0.467 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.961 -1.763 1.842 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.651 -0.181 -1.699 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.545 0.074 0.846 1.00 1.49 H new ATOM 499 N GLN A 36 -5.036 -5.006 0.803 1.00 0.62 N ATOM 500 CA GLN A 36 -4.207 -6.214 0.708 1.00 0.70 C ATOM 501 C GLN A 36 -4.960 -7.361 0.021 1.00 0.75 C ATOM 502 O GLN A 36 -4.344 -8.295 -0.487 1.00 0.89 O ATOM 503 CB GLN A 36 -3.725 -6.664 2.096 1.00 0.86 C ATOM 504 CG GLN A 36 -4.794 -6.604 3.183 1.00 0.88 C ATOM 505 CD GLN A 36 -5.355 -7.970 3.544 1.00 0.98 C ATOM 506 OE1 GLN A 36 -5.001 -8.983 2.942 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.235 -7.999 4.539 1.00 0.99 N ATOM 0 H GLN A 36 -5.200 -4.680 1.756 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.339 -5.960 0.099 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.353 -7.686 2.025 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.884 -6.039 2.396 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.370 -6.144 4.076 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.608 -5.960 2.849 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.500 -7.134 5.011 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.645 -8.886 4.831 1.00 0.99 H new ATOM 516 N GLU A 37 -6.292 -7.264 -0.014 1.00 0.74 N ATOM 517 CA GLU A 37 -7.128 -8.272 -0.662 1.00 0.87 C ATOM 518 C GLU A 37 -7.323 -7.918 -2.133 1.00 0.92 C ATOM 519 O GLU A 37 -7.588 -8.783 -2.968 1.00 1.09 O ATOM 520 CB GLU A 37 -8.484 -8.373 0.045 1.00 0.93 C ATOM 521 CG GLU A 37 -9.112 -9.756 -0.038 1.00 1.48 C ATOM 522 CD GLU A 37 -8.724 -10.650 1.127 1.00 1.94 C ATOM 523 OE1 GLU A 37 -7.509 -10.794 1.389 1.00 2.59 O ATOM 524 OE2 GLU A 37 -9.633 -11.210 1.773 1.00 2.46 O ATOM 0 H GLU A 37 -6.814 -6.493 0.402 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.630 -9.239 -0.595 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.359 -8.102 1.093 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.168 -7.646 -0.393 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -10.197 -9.656 -0.068 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.810 -10.232 -0.971 1.00 1.48 H new ATOM 531 N CYS A 38 -7.177 -6.623 -2.428 1.00 0.83 N ATOM 532 CA CYS A 38 -7.314 -6.097 -3.770 1.00 0.95 C ATOM 533 C CYS A 38 -6.066 -6.398 -4.583 1.00 1.02 C ATOM 534 O CYS A 38 -6.150 -6.836 -5.732 1.00 1.19 O ATOM 535 CB CYS A 38 -7.529 -4.585 -3.696 1.00 0.94 C ATOM 536 SG CYS A 38 -9.160 -4.020 -4.278 1.00 1.48 S ATOM 0 H CYS A 38 -6.959 -5.913 -1.729 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.169 -6.568 -4.255 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.395 -4.263 -2.663 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.757 -4.092 -4.287 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.631 -3.132 -3.454 1.00 1.48 H new ATOM 541 N TYR A 39 -4.903 -6.159 -3.973 1.00 0.92 N ATOM 542 CA TYR A 39 -3.631 -6.401 -4.636 1.00 1.03 C ATOM 543 C TYR A 39 -3.284 -7.894 -4.658 1.00 1.18 C ATOM 544 O TYR A 39 -2.636 -8.367 -5.593 1.00 1.37 O ATOM 545 CB TYR A 39 -2.509 -5.606 -3.960 1.00 0.96 C ATOM 546 CG TYR A 39 -1.544 -4.977 -4.940 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.589 -5.747 -5.587 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.594 -3.617 -5.217 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.294 -5.178 -6.485 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.714 -3.042 -6.115 1.00 1.72 C ATOM 551 CZ TYR A 39 0.227 -3.826 -6.746 1.00 1.59 C ATOM 552 OH TYR A 39 1.103 -3.256 -7.640 1.00 1.87 O ATOM 0 H TYR A 39 -4.821 -5.799 -3.022 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.729 -6.063 -5.668 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.950 -4.823 -3.342 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -1.957 -6.267 -3.292 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.535 -6.807 -5.386 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.331 -3.000 -4.724 1.00 1.53 H new ATOM 0 HE1 TYR A 39 1.033 -5.790 -6.980 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.764 -1.983 -6.321 1.00 1.72 H new ATOM 0 HH TYR A 39 0.920 -2.296 -7.710 1.00 1.87 H new ATOM 562 N GLY A 40 -3.718 -8.630 -3.628 1.00 1.18 N ATOM 563 CA GLY A 40 -3.443 -10.057 -3.560 1.00 1.43 C ATOM 564 C GLY A 40 -2.336 -10.393 -2.575 1.00 1.35 C ATOM 565 O GLY A 40 -1.277 -10.883 -2.971 1.00 1.68 O ATOM 0 H GLY A 40 -4.254 -8.261 -2.843 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.352 -10.585 -3.273 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.165 -10.417 -4.550 1.00 1.43 H new ATOM 569 N VAL A 41 -2.586 -10.124 -1.295 1.00 1.19 N ATOM 570 CA VAL A 41 -1.612 -10.395 -0.239 1.00 1.17 C ATOM 571 C VAL A 41 -2.185 -11.380 0.784 1.00 1.34 C ATOM 572 O VAL A 41 -3.347 -11.261 1.178 1.00 1.45 O ATOM 573 CB VAL A 41 -1.192 -9.093 0.485 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.074 -9.360 1.481 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.773 -8.025 -0.520 1.00 1.28 C ATOM 0 H VAL A 41 -3.460 -9.716 -0.963 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.733 -10.833 -0.712 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.056 -8.723 1.037 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.202 -8.429 1.976 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.414 -10.080 2.226 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.792 -9.763 0.956 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.482 -7.119 0.012 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.071 -8.388 -1.106 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.608 -7.803 -1.185 1.00 1.28 H new ATOM 585 N PRO A 42 -1.379 -12.368 1.227 1.00 1.57 N ATOM 586 CA PRO A 42 -1.814 -13.376 2.207 1.00 1.85 C ATOM 587 C PRO A 42 -2.534 -12.762 3.411 1.00 1.54 C ATOM 588 O PRO A 42 -3.633 -13.190 3.768 1.00 1.66 O ATOM 589 CB PRO A 42 -0.502 -14.031 2.642 1.00 2.31 C ATOM 590 CG PRO A 42 0.399 -13.884 1.464 1.00 2.31 C ATOM 591 CD PRO A 42 0.022 -12.585 0.803 1.00 1.78 C ATOM 0 HA PRO A 42 -2.536 -14.071 1.779 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.087 -13.541 3.523 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.649 -15.080 2.901 1.00 2.31 H new ATOM 0 HG2 PRO A 42 1.444 -13.874 1.773 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.278 -14.720 0.775 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.669 -11.769 1.126 1.00 1.78 H new ATOM 0 HD3 PRO A 42 0.107 -12.649 -0.282 1.00 1.78 H new ATOM 599 N TYR A 43 -1.907 -11.759 4.030 1.00 1.33 N ATOM 600 CA TYR A 43 -2.481 -11.080 5.194 1.00 1.25 C ATOM 601 C TYR A 43 -1.652 -9.844 5.562 1.00 1.39 C ATOM 602 O TYR A 43 -0.739 -9.462 4.825 1.00 1.72 O ATOM 603 CB TYR A 43 -2.566 -12.041 6.391 1.00 1.44 C ATOM 604 CG TYR A 43 -1.218 -12.474 6.928 1.00 1.93 C ATOM 605 CD1 TYR A 43 -0.450 -13.410 6.250 1.00 2.52 C ATOM 606 CD2 TYR A 43 -0.715 -11.947 8.112 1.00 2.76 C ATOM 607 CE1 TYR A 43 0.781 -13.809 6.733 1.00 3.43 C ATOM 608 CE2 TYR A 43 0.516 -12.342 8.601 1.00 3.65 C ATOM 609 CZ TYR A 43 1.260 -13.273 7.910 1.00 3.86 C ATOM 610 OH TYR A 43 2.487 -13.666 8.394 1.00 4.92 O ATOM 0 H TYR A 43 -0.997 -11.398 3.743 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.489 -10.755 4.937 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -3.127 -11.559 7.192 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -3.129 -12.926 6.095 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -0.821 -13.834 5.329 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -1.295 -11.218 8.658 1.00 2.76 H new ATOM 0 HE1 TYR A 43 1.366 -14.538 6.191 1.00 3.43 H new ATOM 0 HE2 TYR A 43 0.893 -11.922 9.522 1.00 3.65 H new ATOM 0 HH TYR A 43 2.675 -13.193 9.231 1.00 4.92 H new ATOM 620 N ILE A 44 -1.973 -9.227 6.700 1.00 1.56 N ATOM 621 CA ILE A 44 -1.253 -8.039 7.162 1.00 1.89 C ATOM 622 C ILE A 44 0.120 -8.417 7.729 1.00 2.05 C ATOM 623 O ILE A 44 0.207 -9.069 8.772 1.00 2.28 O ATOM 624 CB ILE A 44 -2.049 -7.270 8.243 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.515 -7.099 7.828 1.00 2.82 C ATOM 626 CG2 ILE A 44 -1.414 -5.911 8.509 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.494 -7.755 8.778 1.00 3.46 C ATOM 0 H ILE A 44 -2.726 -9.530 7.318 1.00 1.56 H new ATOM 0 HA ILE A 44 -1.126 -7.392 6.294 1.00 1.89 H new ATOM 0 HB ILE A 44 -2.020 -7.856 9.162 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.743 -6.035 7.761 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.653 -7.518 6.831 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.987 -5.385 9.272 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -0.390 -6.049 8.856 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -1.410 -5.325 7.590 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.511 -7.593 8.421 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.292 -8.825 8.827 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.384 -7.320 9.771 1.00 3.46 H new ATOM 639 N PRO A 45 1.216 -8.016 7.049 1.00 2.07 N ATOM 640 CA PRO A 45 2.587 -8.319 7.492 1.00 2.37 C ATOM 641 C PRO A 45 2.963 -7.585 8.785 1.00 2.75 C ATOM 642 O PRO A 45 2.122 -6.930 9.405 1.00 2.88 O ATOM 643 CB PRO A 45 3.466 -7.835 6.326 1.00 2.32 C ATOM 644 CG PRO A 45 2.530 -7.614 5.184 1.00 2.13 C ATOM 645 CD PRO A 45 1.213 -7.243 5.799 1.00 1.97 C ATOM 0 HA PRO A 45 2.708 -9.378 7.721 1.00 2.37 H new ATOM 0 HB2 PRO A 45 3.991 -6.916 6.586 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.225 -8.575 6.073 1.00 2.32 H new ATOM 0 HG2 PRO A 45 2.893 -6.822 4.529 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.437 -8.513 4.575 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.140 -6.171 5.985 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.375 -7.513 5.157 1.00 1.97 H new ATOM 653 N GLU A 46 4.234 -7.699 9.186 1.00 3.10 N ATOM 654 CA GLU A 46 4.719 -7.047 10.403 1.00 3.50 C ATOM 655 C GLU A 46 5.164 -5.611 10.125 1.00 3.03 C ATOM 656 O GLU A 46 4.699 -4.676 10.780 1.00 3.32 O ATOM 657 CB GLU A 46 5.875 -7.844 11.018 1.00 3.94 C ATOM 658 CG GLU A 46 6.359 -7.287 12.349 1.00 4.72 C ATOM 659 CD GLU A 46 6.629 -8.371 13.377 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.607 -9.127 13.201 1.00 5.58 O ATOM 661 OE2 GLU A 46 5.863 -8.460 14.358 1.00 5.53 O ATOM 0 H GLU A 46 4.942 -8.236 8.685 1.00 3.10 H new ATOM 0 HA GLU A 46 3.892 -7.017 11.112 1.00 3.50 H new ATOM 0 HB2 GLU A 46 5.558 -8.877 11.160 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.708 -7.860 10.316 1.00 3.94 H new ATOM 0 HG2 GLU A 46 7.270 -6.711 12.187 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.612 -6.598 12.742 1.00 4.72 H new ATOM 668 N GLY A 47 6.068 -5.441 9.154 1.00 2.57 N ATOM 669 CA GLY A 47 6.560 -4.115 8.808 1.00 2.25 C ATOM 670 C GLY A 47 5.536 -3.299 8.040 1.00 1.99 C ATOM 671 O GLY A 47 4.446 -3.029 8.548 1.00 2.73 O ATOM 0 H GLY A 47 6.467 -6.200 8.602 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.835 -3.583 9.719 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.466 -4.211 8.210 1.00 2.25 H new ATOM 675 N GLN A 48 5.879 -2.910 6.812 1.00 1.64 N ATOM 676 CA GLN A 48 4.969 -2.124 5.981 1.00 2.18 C ATOM 677 C GLN A 48 4.660 -2.856 4.668 1.00 1.91 C ATOM 678 O GLN A 48 4.770 -4.081 4.596 1.00 1.93 O ATOM 679 CB GLN A 48 5.580 -0.744 5.706 1.00 2.91 C ATOM 680 CG GLN A 48 4.593 0.403 5.857 1.00 3.68 C ATOM 681 CD GLN A 48 4.374 0.801 7.306 1.00 4.64 C ATOM 682 OE1 GLN A 48 5.060 1.679 7.828 1.00 5.09 O ATOM 683 NE2 GLN A 48 3.416 0.155 7.963 1.00 5.34 N ATOM 0 H GLN A 48 6.774 -3.125 6.373 1.00 1.64 H new ATOM 0 HA GLN A 48 4.029 -1.992 6.516 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.416 -0.584 6.387 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.986 -0.731 4.695 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.957 1.266 5.299 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.639 0.116 5.415 1.00 3.68 H new ATOM 0 HE21 GLN A 48 2.871 -0.566 7.491 1.00 5.34 H new ATOM 0 HE22 GLN A 48 3.226 0.381 8.939 1.00 5.34 H new ATOM 692 N TRP A 49 4.271 -2.104 3.635 1.00 2.10 N ATOM 693 CA TRP A 49 3.949 -2.684 2.338 1.00 1.86 C ATOM 694 C TRP A 49 4.848 -2.118 1.238 1.00 1.50 C ATOM 695 O TRP A 49 5.307 -0.984 1.326 1.00 1.57 O ATOM 696 CB TRP A 49 2.481 -2.419 1.992 1.00 2.07 C ATOM 697 CG TRP A 49 2.025 -3.176 0.787 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.995 -4.528 0.648 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.558 -2.630 -0.449 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.535 -4.864 -0.602 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.259 -3.714 -1.295 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.362 -1.329 -0.923 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.775 -3.537 -2.588 1.00 0.99 C ATOM 704 CZ3 TRP A 49 0.882 -1.156 -2.207 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.593 -2.254 -3.025 1.00 1.26 C ATOM 0 H TRP A 49 4.173 -1.090 3.677 1.00 2.10 H new ATOM 0 HA TRP A 49 4.120 -3.759 2.401 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.857 -2.690 2.844 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.340 -1.352 1.820 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.290 -5.235 1.409 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.418 -5.813 -0.956 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.582 -0.476 -0.298 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.551 -4.382 -3.223 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.727 -0.156 -2.586 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.218 -2.084 -4.023 1.00 1.26 H new ATOM 716 N LEU A 50 5.076 -2.913 0.192 1.00 1.29 N ATOM 717 CA LEU A 50 5.898 -2.481 -0.935 1.00 1.10 C ATOM 718 C LEU A 50 5.239 -2.881 -2.252 1.00 1.01 C ATOM 719 O LEU A 50 5.241 -4.056 -2.624 1.00 1.05 O ATOM 720 CB LEU A 50 7.310 -3.084 -0.868 1.00 1.13 C ATOM 721 CG LEU A 50 8.240 -2.503 0.207 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.289 -0.982 0.128 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.812 -2.957 1.598 1.00 2.25 C ATOM 0 H LEU A 50 4.703 -3.858 0.103 1.00 1.29 H new ATOM 0 HA LEU A 50 5.985 -1.396 -0.881 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.218 -4.157 -0.699 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.785 -2.954 -1.840 1.00 1.13 H new ATOM 0 HG LEU A 50 9.245 -2.882 0.018 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.955 -0.599 0.901 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.659 -0.680 -0.852 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.288 -0.577 0.278 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.486 -2.533 2.343 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.795 -2.618 1.794 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.849 -4.045 1.653 1.00 2.25 H new ATOM 735 N CYS A 51 4.678 -1.896 -2.951 1.00 1.04 N ATOM 736 CA CYS A 51 4.019 -2.138 -4.232 1.00 1.10 C ATOM 737 C CYS A 51 5.009 -2.732 -5.241 1.00 1.15 C ATOM 738 O CYS A 51 6.213 -2.780 -4.983 1.00 1.15 O ATOM 739 CB CYS A 51 3.407 -0.834 -4.773 1.00 1.28 C ATOM 740 SG CYS A 51 4.613 0.493 -5.105 1.00 2.02 S ATOM 0 H CYS A 51 4.667 -0.921 -2.651 1.00 1.04 H new ATOM 0 HA CYS A 51 3.215 -2.858 -4.079 1.00 1.10 H new ATOM 0 HB2 CYS A 51 2.869 -1.056 -5.694 1.00 1.28 H new ATOM 0 HB3 CYS A 51 2.673 -0.468 -4.055 1.00 1.28 H new ATOM 0 HG CYS A 51 4.304 1.545 -4.406 1.00 2.02 H new ATOM 745 N ARG A 52 4.501 -3.189 -6.389 1.00 1.26 N ATOM 746 CA ARG A 52 5.353 -3.786 -7.426 1.00 1.42 C ATOM 747 C ARG A 52 6.450 -2.821 -7.888 1.00 1.50 C ATOM 748 O ARG A 52 7.508 -3.254 -8.342 1.00 1.61 O ATOM 749 CB ARG A 52 4.513 -4.226 -8.628 1.00 1.61 C ATOM 750 CG ARG A 52 3.832 -3.079 -9.361 1.00 1.88 C ATOM 751 CD ARG A 52 3.905 -3.257 -10.870 1.00 2.15 C ATOM 752 NE ARG A 52 2.805 -2.577 -11.555 1.00 2.66 N ATOM 753 CZ ARG A 52 1.553 -3.041 -11.603 1.00 3.21 C ATOM 754 NH1 ARG A 52 1.236 -4.195 -11.022 1.00 3.46 N ATOM 755 NH2 ARG A 52 0.612 -2.344 -12.234 1.00 4.03 N ATOM 0 H ARG A 52 3.509 -3.158 -6.625 1.00 1.26 H new ATOM 0 HA ARG A 52 5.834 -4.658 -6.983 1.00 1.42 H new ATOM 0 HB2 ARG A 52 5.153 -4.762 -9.329 1.00 1.61 H new ATOM 0 HB3 ARG A 52 3.752 -4.929 -8.289 1.00 1.61 H new ATOM 0 HG2 ARG A 52 2.789 -3.017 -9.051 1.00 1.88 H new ATOM 0 HG3 ARG A 52 4.304 -2.137 -9.082 1.00 1.88 H new ATOM 0 HD2 ARG A 52 4.855 -2.868 -11.236 1.00 2.15 H new ATOM 0 HD3 ARG A 52 3.881 -4.320 -11.112 1.00 2.15 H new ATOM 0 HE ARG A 52 3.007 -1.694 -12.025 1.00 2.66 H new ATOM 0 HH11 ARG A 52 1.952 -4.734 -10.534 1.00 3.46 H new ATOM 0 HH12 ARG A 52 0.277 -4.541 -11.064 1.00 3.46 H new ATOM 0 HH21 ARG A 52 0.847 -1.457 -12.680 1.00 4.03 H new ATOM 0 HH22 ARG A 52 -0.344 -2.696 -12.272 1.00 4.03 H new ATOM 769 N HIS A 53 6.203 -1.518 -7.745 1.00 1.54 N ATOM 770 CA HIS A 53 7.178 -0.499 -8.126 1.00 1.68 C ATOM 771 C HIS A 53 8.131 -0.247 -6.969 1.00 1.52 C ATOM 772 O HIS A 53 9.289 0.124 -7.163 1.00 1.58 O ATOM 773 CB HIS A 53 6.470 0.801 -8.518 1.00 1.89 C ATOM 774 CG HIS A 53 6.152 0.893 -9.976 1.00 2.25 C ATOM 775 ND1 HIS A 53 7.058 1.339 -10.914 1.00 2.70 N ATOM 776 CD2 HIS A 53 5.020 0.598 -10.657 1.00 2.82 C ATOM 777 CE1 HIS A 53 6.496 1.316 -12.110 1.00 3.10 C ATOM 778 NE2 HIS A 53 5.261 0.870 -11.981 1.00 3.17 N ATOM 0 H HIS A 53 5.333 -1.144 -7.367 1.00 1.54 H new ATOM 0 HA HIS A 53 7.743 -0.856 -8.987 1.00 1.68 H new ATOM 0 HB2 HIS A 53 5.546 0.888 -7.947 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.099 1.646 -8.238 1.00 1.89 H new ATOM 0 HD2 HIS A 53 4.100 0.220 -10.237 1.00 2.82 H new ATOM 0 HE1 HIS A 53 6.967 1.612 -13.035 1.00 3.10 H new ATOM 0 HE2 HIS A 53 4.593 0.747 -12.742 1.00 3.17 H new ATOM 787 N CYS A 54 7.610 -0.460 -5.765 1.00 1.39 N ATOM 788 CA CYS A 54 8.352 -0.279 -4.535 1.00 1.32 C ATOM 789 C CYS A 54 9.377 -1.398 -4.354 1.00 1.19 C ATOM 790 O CYS A 54 10.581 -1.141 -4.242 1.00 1.24 O ATOM 791 CB CYS A 54 7.355 -0.280 -3.382 1.00 1.39 C ATOM 792 SG CYS A 54 7.153 1.322 -2.544 1.00 1.89 S ATOM 0 H CYS A 54 6.648 -0.767 -5.621 1.00 1.39 H new ATOM 0 HA CYS A 54 8.897 0.664 -4.563 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.384 -0.601 -3.760 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.672 -1.021 -2.648 1.00 1.39 H new ATOM 0 HG CYS A 54 5.943 1.418 -2.078 1.00 1.89 H new