USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 42 SER OG : rot -103:sc= 0.516 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.129 X(o=0.39,f=-0.044) USER MOD Set 2.1: A 10 THR OG1 : rot -141:sc= -1.64! USER MOD Set 2.2: A 13 GLN : amide:sc= -1.04 K(o=-2.7,f=-1.9) USER MOD Set 3.1: A 9 MET CE :methyl -161:sc= -0.0147 (180deg=-0.248) USER MOD Set 3.2: A 17 THR OG1 : rot 65:sc= 1.1 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0675 USER MOD Single : A 7 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.19) USER MOD Single : A 16 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.1) USER MOD Single : A 18 HIS : no HD1:sc= -0.772 K(o=-0.77,f=-4.6!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -174:sc= 0.534 USER MOD Single : A 29 ASN : amide:sc= -0.347 K(o=-0.35,f=-1) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -20:sc= 0.00238 USER MOD Single : A 36 MET CE :methyl -166:sc= -0.0978 (180deg=-0.441) USER MOD Single : A 39 GLN : amide:sc= -0.313 K(o=-0.31,f=-3.4!) USER MOD Single : A 40 ASN : amide:sc= -0.0703 X(o=-0.07,f=0) USER MOD Single : A 48 ASN : amide:sc= 0.747 K(o=0.75,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.951 K(o=-0.95,f=0.098) USER MOD Single : A 53 ASN : amide:sc= -0.238 K(o=-0.24,f=-9.7!) USER MOD Single : A 62 ASN : amide:sc= 1.37 K(o=1.4,f=0.12) USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -6.442 6.582 -2.615 1.00 61.43 N ATOM 74 CA PHE A 5 -5.943 5.245 -2.286 1.00 44.52 C ATOM 75 C PHE A 5 -6.984 4.472 -1.462 1.00 15.51 C ATOM 76 O PHE A 5 -7.366 4.891 -0.366 1.00 14.23 O ATOM 77 CB PHE A 5 -4.618 5.347 -1.519 1.00 64.53 C ATOM 78 CG PHE A 5 -3.514 5.998 -2.318 1.00 2.11 C ATOM 79 CD1 PHE A 5 -3.395 7.380 -2.359 1.00 73.23 C ATOM 80 CD2 PHE A 5 -2.600 5.231 -3.030 1.00 51.43 C ATOM 81 CE1 PHE A 5 -2.390 7.984 -3.091 1.00 23.11 C ATOM 82 CE2 PHE A 5 -1.595 5.831 -3.761 1.00 23.41 C ATOM 83 CZ PHE A 5 -1.489 7.208 -3.792 1.00 55.41 C ATOM 0 HA PHE A 5 -5.766 4.701 -3.214 1.00 44.52 H new ATOM 0 HB2 PHE A 5 -4.779 5.916 -0.604 1.00 64.53 H new ATOM 0 HB3 PHE A 5 -4.301 4.348 -1.221 1.00 64.53 H new ATOM 0 HD1 PHE A 5 -4.097 7.992 -1.812 1.00 73.23 H new ATOM 0 HD2 PHE A 5 -2.677 4.154 -3.011 1.00 51.43 H new ATOM 0 HE1 PHE A 5 -2.310 9.061 -3.114 1.00 23.11 H new ATOM 0 HE2 PHE A 5 -0.891 5.223 -4.309 1.00 23.41 H new ATOM 0 HZ PHE A 5 -0.702 7.677 -4.364 1.00 55.41 H new ATOM 93 N THR A 6 -7.433 3.343 -2.001 1.00 50.35 N ATOM 94 CA THR A 6 -8.492 2.539 -1.373 1.00 1.52 C ATOM 95 C THR A 6 -8.040 1.094 -1.127 1.00 44.03 C ATOM 96 O THR A 6 -7.146 0.592 -1.804 1.00 34.42 O ATOM 97 CB THR A 6 -9.769 2.515 -2.252 1.00 4.11 C ATOM 98 OG1 THR A 6 -10.764 1.656 -1.672 1.00 2.42 O ATOM 99 CG2 THR A 6 -9.455 2.041 -3.664 1.00 25.24 C ATOM 0 H THR A 6 -7.081 2.957 -2.877 1.00 50.35 H new ATOM 0 HA THR A 6 -8.712 3.011 -0.415 1.00 1.52 H new ATOM 0 HB THR A 6 -10.154 3.534 -2.301 1.00 4.11 H new ATOM 0 HG1 THR A 6 -11.564 1.653 -2.238 1.00 2.42 H new ATOM 0 HG21 THR A 6 -10.369 2.034 -4.257 1.00 25.24 H new ATOM 0 HG22 THR A 6 -8.730 2.715 -4.121 1.00 25.24 H new ATOM 0 HG23 THR A 6 -9.040 1.034 -3.626 1.00 25.24 H new ATOM 107 N LYS A 7 -8.674 0.422 -0.167 1.00 50.21 N ATOM 108 CA LYS A 7 -8.343 -0.977 0.155 1.00 13.22 C ATOM 109 C LYS A 7 -8.531 -1.906 -1.061 1.00 42.00 C ATOM 110 O LYS A 7 -7.953 -2.997 -1.121 1.00 63.12 O ATOM 111 CB LYS A 7 -9.215 -1.468 1.321 1.00 72.41 C ATOM 112 CG LYS A 7 -10.713 -1.451 1.024 1.00 21.34 C ATOM 113 CD LYS A 7 -11.529 -2.117 2.133 1.00 13.14 C ATOM 114 CE LYS A 7 -11.388 -1.400 3.474 1.00 23.40 C ATOM 115 NZ LYS A 7 -12.099 -2.121 4.563 1.00 1.45 N ATOM 0 H LYS A 7 -9.420 0.818 0.404 1.00 50.21 H new ATOM 0 HA LYS A 7 -7.292 -1.009 0.441 1.00 13.22 H new ATOM 0 HB2 LYS A 7 -8.918 -2.484 1.581 1.00 72.41 H new ATOM 0 HB3 LYS A 7 -9.021 -0.845 2.194 1.00 72.41 H new ATOM 0 HG2 LYS A 7 -11.045 -0.420 0.900 1.00 21.34 H new ATOM 0 HG3 LYS A 7 -10.900 -1.963 0.080 1.00 21.34 H new ATOM 0 HD2 LYS A 7 -12.580 -2.137 1.844 1.00 13.14 H new ATOM 0 HD3 LYS A 7 -11.209 -3.153 2.243 1.00 13.14 H new ATOM 0 HE2 LYS A 7 -10.332 -1.308 3.728 1.00 23.40 H new ATOM 0 HE3 LYS A 7 -11.784 -0.388 3.389 1.00 23.40 H new ATOM 0 HZ1 LYS A 7 -12.067 -1.553 5.434 1.00 1.45 H new ATOM 0 HZ2 LYS A 7 -13.090 -2.276 4.287 1.00 1.45 H new ATOM 0 HZ3 LYS A 7 -11.639 -3.038 4.730 1.00 1.45 H new ATOM 129 N ASP A 8 -9.339 -1.451 -2.023 1.00 3.24 N ATOM 130 CA ASP A 8 -9.664 -2.223 -3.231 1.00 64.43 C ATOM 131 C ASP A 8 -8.466 -2.343 -4.199 1.00 41.33 C ATOM 132 O ASP A 8 -8.256 -3.393 -4.814 1.00 24.13 O ATOM 133 CB ASP A 8 -10.855 -1.561 -3.937 1.00 51.31 C ATOM 134 CG ASP A 8 -11.190 -2.205 -5.270 1.00 52.40 C ATOM 135 OD1 ASP A 8 -11.796 -3.294 -5.271 1.00 13.44 O ATOM 136 OD2 ASP A 8 -10.846 -1.620 -6.321 1.00 3.20 O ATOM 0 H ASP A 8 -9.788 -0.536 -1.988 1.00 3.24 H new ATOM 0 HA ASP A 8 -9.919 -3.238 -2.925 1.00 64.43 H new ATOM 0 HB2 ASP A 8 -11.728 -1.610 -3.287 1.00 51.31 H new ATOM 0 HB3 ASP A 8 -10.635 -0.505 -4.095 1.00 51.31 H new ATOM 141 N MET A 9 -7.685 -1.274 -4.327 1.00 32.34 N ATOM 142 CA MET A 9 -6.586 -1.227 -5.305 1.00 3.02 C ATOM 143 C MET A 9 -5.377 -2.066 -4.853 1.00 64.04 C ATOM 144 O MET A 9 -5.178 -2.305 -3.660 1.00 53.12 O ATOM 145 CB MET A 9 -6.166 0.232 -5.551 1.00 75.24 C ATOM 146 CG MET A 9 -5.535 0.904 -4.340 1.00 1.11 C ATOM 147 SD MET A 9 -5.453 2.701 -4.489 1.00 72.52 S ATOM 148 CE MET A 9 -4.507 2.889 -5.997 1.00 30.45 C ATOM 0 H MET A 9 -7.787 -0.426 -3.769 1.00 32.34 H new ATOM 0 HA MET A 9 -6.950 -1.661 -6.236 1.00 3.02 H new ATOM 0 HB2 MET A 9 -5.459 0.262 -6.380 1.00 75.24 H new ATOM 0 HB3 MET A 9 -7.041 0.805 -5.858 1.00 75.24 H new ATOM 0 HG2 MET A 9 -6.107 0.645 -3.449 1.00 1.11 H new ATOM 0 HG3 MET A 9 -4.528 0.511 -4.197 1.00 1.11 H new ATOM 0 HE1 MET A 9 -4.090 3.895 -6.042 1.00 30.45 H new ATOM 0 HE2 MET A 9 -3.697 2.160 -6.012 1.00 30.45 H new ATOM 0 HE3 MET A 9 -5.157 2.727 -6.857 1.00 30.45 H new ATOM 158 N THR A 10 -4.575 -2.517 -5.821 1.00 61.12 N ATOM 159 CA THR A 10 -3.387 -3.337 -5.534 1.00 34.00 C ATOM 160 C THR A 10 -2.162 -2.482 -5.196 1.00 20.32 C ATOM 161 O THR A 10 -2.128 -1.280 -5.477 1.00 31.22 O ATOM 162 CB THR A 10 -3.020 -4.260 -6.723 1.00 73.22 C ATOM 163 OG1 THR A 10 -2.571 -3.477 -7.841 1.00 74.55 O ATOM 164 CG2 THR A 10 -4.212 -5.118 -7.146 1.00 2.41 C ATOM 0 H THR A 10 -4.724 -2.330 -6.813 1.00 61.12 H new ATOM 0 HA THR A 10 -3.655 -3.943 -4.669 1.00 34.00 H new ATOM 0 HB THR A 10 -2.217 -4.920 -6.395 1.00 73.22 H new ATOM 0 HG1 THR A 10 -2.916 -3.866 -8.672 1.00 74.55 H new ATOM 0 HG21 THR A 10 -3.923 -5.755 -7.982 1.00 2.41 H new ATOM 0 HG22 THR A 10 -4.528 -5.740 -6.308 1.00 2.41 H new ATOM 0 HG23 THR A 10 -5.036 -4.472 -7.449 1.00 2.41 H new ATOM 172 N PHE A 11 -1.155 -3.113 -4.588 1.00 40.15 N ATOM 173 CA PHE A 11 0.109 -2.434 -4.270 1.00 43.24 C ATOM 174 C PHE A 11 0.722 -1.782 -5.521 1.00 22.12 C ATOM 175 O PHE A 11 1.220 -0.657 -5.465 1.00 60.43 O ATOM 176 CB PHE A 11 1.110 -3.422 -3.650 1.00 24.33 C ATOM 177 CG PHE A 11 0.690 -3.955 -2.302 1.00 14.23 C ATOM 178 CD1 PHE A 11 0.798 -3.165 -1.167 1.00 73.41 C ATOM 179 CD2 PHE A 11 0.184 -5.243 -2.169 1.00 63.23 C ATOM 180 CE1 PHE A 11 0.414 -3.646 0.070 1.00 32.03 C ATOM 181 CE2 PHE A 11 -0.201 -5.727 -0.933 1.00 12.42 C ATOM 182 CZ PHE A 11 -0.088 -4.928 0.186 1.00 4.23 C ATOM 0 H PHE A 11 -1.187 -4.092 -4.305 1.00 40.15 H new ATOM 0 HA PHE A 11 -0.110 -1.648 -3.547 1.00 43.24 H new ATOM 0 HB2 PHE A 11 1.249 -4.260 -4.333 1.00 24.33 H new ATOM 0 HB3 PHE A 11 2.077 -2.929 -3.549 1.00 24.33 H new ATOM 0 HD1 PHE A 11 1.187 -2.161 -1.251 1.00 73.41 H new ATOM 0 HD2 PHE A 11 0.091 -5.873 -3.042 1.00 63.23 H new ATOM 0 HE1 PHE A 11 0.506 -3.020 0.946 1.00 32.03 H new ATOM 0 HE2 PHE A 11 -0.590 -6.730 -0.843 1.00 12.42 H new ATOM 0 HZ PHE A 11 -0.392 -5.304 1.152 1.00 4.23 H new ATOM 192 N ALA A 12 0.669 -2.491 -6.649 1.00 32.24 N ATOM 193 CA ALA A 12 1.195 -1.975 -7.918 1.00 10.42 C ATOM 194 C ALA A 12 0.480 -0.684 -8.337 1.00 54.24 C ATOM 195 O ALA A 12 1.120 0.312 -8.683 1.00 71.30 O ATOM 196 CB ALA A 12 1.063 -3.031 -9.008 1.00 34.33 C ATOM 0 H ALA A 12 0.267 -3.426 -6.712 1.00 32.24 H new ATOM 0 HA ALA A 12 2.250 -1.740 -7.775 1.00 10.42 H new ATOM 0 HB1 ALA A 12 1.456 -2.638 -9.945 1.00 34.33 H new ATOM 0 HB2 ALA A 12 1.626 -3.920 -8.723 1.00 34.33 H new ATOM 0 HB3 ALA A 12 0.013 -3.292 -9.136 1.00 34.33 H new ATOM 202 N GLN A 13 -0.854 -0.707 -8.296 1.00 33.43 N ATOM 203 CA GLN A 13 -1.663 0.470 -8.629 1.00 25.50 C ATOM 204 C GLN A 13 -1.284 1.665 -7.745 1.00 75.51 C ATOM 205 O GLN A 13 -1.132 2.788 -8.228 1.00 52.43 O ATOM 206 CB GLN A 13 -3.157 0.157 -8.468 1.00 73.41 C ATOM 207 CG GLN A 13 -3.643 -0.993 -9.344 1.00 14.25 C ATOM 208 CD GLN A 13 -5.105 -1.348 -9.111 1.00 33.31 C ATOM 209 OE1 GLN A 13 -5.494 -2.506 -9.209 1.00 22.22 O ATOM 210 NE2 GLN A 13 -5.931 -0.358 -8.828 1.00 22.01 N ATOM 0 H GLN A 13 -1.399 -1.529 -8.035 1.00 33.43 H new ATOM 0 HA GLN A 13 -1.463 0.730 -9.668 1.00 25.50 H new ATOM 0 HB2 GLN A 13 -3.358 -0.084 -7.424 1.00 73.41 H new ATOM 0 HB3 GLN A 13 -3.734 1.051 -8.705 1.00 73.41 H new ATOM 0 HG2 GLN A 13 -3.503 -0.727 -10.392 1.00 14.25 H new ATOM 0 HG3 GLN A 13 -3.027 -1.872 -9.153 1.00 14.25 H new ATOM 0 HE21 GLN A 13 -5.577 0.596 -8.753 1.00 22.01 H new ATOM 0 HE22 GLN A 13 -6.923 -0.547 -8.684 1.00 22.01 H new ATOM 219 N ALA A 14 -1.127 1.409 -6.446 1.00 53.45 N ATOM 220 CA ALA A 14 -0.718 2.444 -5.490 1.00 5.32 C ATOM 221 C ALA A 14 0.646 3.053 -5.863 1.00 41.44 C ATOM 222 O ALA A 14 0.783 4.276 -5.966 1.00 23.23 O ATOM 223 CB ALA A 14 -0.681 1.865 -4.078 1.00 34.05 C ATOM 0 H ALA A 14 -1.277 0.491 -6.028 1.00 53.45 H new ATOM 0 HA ALA A 14 -1.454 3.247 -5.526 1.00 5.32 H new ATOM 0 HB1 ALA A 14 -0.376 2.640 -3.375 1.00 34.05 H new ATOM 0 HB2 ALA A 14 -1.672 1.500 -3.809 1.00 34.05 H new ATOM 0 HB3 ALA A 14 0.032 1.041 -4.041 1.00 34.05 H new ATOM 229 N LEU A 15 1.641 2.189 -6.084 1.00 74.12 N ATOM 230 CA LEU A 15 2.990 2.625 -6.482 1.00 11.55 C ATOM 231 C LEU A 15 2.956 3.486 -7.757 1.00 4.25 C ATOM 232 O LEU A 15 3.722 4.439 -7.899 1.00 51.34 O ATOM 233 CB LEU A 15 3.898 1.407 -6.712 1.00 41.14 C ATOM 234 CG LEU A 15 4.139 0.513 -5.483 1.00 72.23 C ATOM 235 CD1 LEU A 15 4.983 -0.702 -5.857 1.00 22.31 C ATOM 236 CD2 LEU A 15 4.803 1.302 -4.358 1.00 3.31 C ATOM 0 H LEU A 15 1.540 1.178 -5.994 1.00 74.12 H new ATOM 0 HA LEU A 15 3.389 3.232 -5.669 1.00 11.55 H new ATOM 0 HB2 LEU A 15 3.462 0.796 -7.503 1.00 41.14 H new ATOM 0 HB3 LEU A 15 4.863 1.760 -7.077 1.00 41.14 H new ATOM 0 HG LEU A 15 3.171 0.162 -5.126 1.00 72.23 H new ATOM 0 HD11 LEU A 15 5.142 -1.321 -4.974 1.00 22.31 H new ATOM 0 HD12 LEU A 15 4.465 -1.284 -6.619 1.00 22.31 H new ATOM 0 HD13 LEU A 15 5.946 -0.370 -6.245 1.00 22.31 H new ATOM 0 HD21 LEU A 15 4.963 0.648 -3.500 1.00 3.31 H new ATOM 0 HD22 LEU A 15 5.762 1.690 -4.702 1.00 3.31 H new ATOM 0 HD23 LEU A 15 4.159 2.132 -4.067 1.00 3.31 H new ATOM 248 N GLN A 16 2.066 3.141 -8.685 1.00 3.32 N ATOM 249 CA GLN A 16 1.927 3.891 -9.942 1.00 70.23 C ATOM 250 C GLN A 16 1.188 5.226 -9.745 1.00 44.44 C ATOM 251 O GLN A 16 1.297 6.131 -10.574 1.00 25.25 O ATOM 252 CB GLN A 16 1.194 3.041 -10.990 1.00 62.34 C ATOM 253 CG GLN A 16 1.952 1.786 -11.414 1.00 73.34 C ATOM 254 CD GLN A 16 3.311 2.093 -12.023 1.00 10.13 C ATOM 255 OE1 GLN A 16 3.436 2.299 -13.225 1.00 14.34 O ATOM 256 NE2 GLN A 16 4.341 2.126 -11.201 1.00 22.33 N ATOM 0 H GLN A 16 1.429 2.349 -8.595 1.00 3.32 H new ATOM 0 HA GLN A 16 2.934 4.119 -10.292 1.00 70.23 H new ATOM 0 HB2 GLN A 16 0.223 2.749 -10.591 1.00 62.34 H new ATOM 0 HB3 GLN A 16 1.005 3.654 -11.871 1.00 62.34 H new ATOM 0 HG2 GLN A 16 2.086 1.138 -10.548 1.00 73.34 H new ATOM 0 HG3 GLN A 16 1.352 1.232 -12.136 1.00 73.34 H new ATOM 0 HE21 GLN A 16 4.205 1.950 -10.206 1.00 22.33 H new ATOM 0 HE22 GLN A 16 5.274 2.327 -11.560 1.00 22.33 H new ATOM 265 N THR A 17 0.436 5.346 -8.651 1.00 51.55 N ATOM 266 CA THR A 17 -0.336 6.568 -8.374 1.00 64.11 C ATOM 267 C THR A 17 0.529 7.654 -7.705 1.00 51.51 C ATOM 268 O THR A 17 0.360 8.843 -7.973 1.00 12.23 O ATOM 269 CB THR A 17 -1.576 6.276 -7.485 1.00 54.13 C ATOM 270 OG1 THR A 17 -2.404 5.277 -8.103 1.00 33.24 O ATOM 271 CG2 THR A 17 -2.406 7.540 -7.250 1.00 33.45 C ATOM 0 H THR A 17 0.342 4.619 -7.942 1.00 51.55 H new ATOM 0 HA THR A 17 -0.676 6.939 -9.341 1.00 64.11 H new ATOM 0 HB THR A 17 -1.213 5.915 -6.523 1.00 54.13 H new ATOM 0 HG1 THR A 17 -1.917 4.428 -8.143 1.00 33.24 H new ATOM 0 HG21 THR A 17 -3.266 7.300 -6.624 1.00 33.45 H new ATOM 0 HG22 THR A 17 -1.793 8.290 -6.751 1.00 33.45 H new ATOM 0 HG23 THR A 17 -2.752 7.931 -8.207 1.00 33.45 H new ATOM 279 N HIS A 18 1.448 7.243 -6.829 1.00 53.24 N ATOM 280 CA HIS A 18 2.371 8.178 -6.153 1.00 4.44 C ATOM 281 C HIS A 18 3.716 7.501 -5.819 1.00 24.52 C ATOM 282 O HIS A 18 3.744 6.470 -5.152 1.00 41.43 O ATOM 283 CB HIS A 18 1.738 8.738 -4.862 1.00 22.43 C ATOM 284 CG HIS A 18 0.952 9.996 -5.066 1.00 64.20 C ATOM 285 ND1 HIS A 18 -0.316 10.021 -5.600 1.00 70.54 N ATOM 286 CD2 HIS A 18 1.266 11.286 -4.801 1.00 44.33 C ATOM 287 CE1 HIS A 18 -0.746 11.263 -5.651 1.00 72.23 C ATOM 288 NE2 HIS A 18 0.192 12.052 -5.175 1.00 42.30 N ATOM 0 H HIS A 18 1.579 6.266 -6.565 1.00 53.24 H new ATOM 0 HA HIS A 18 2.560 9.000 -6.844 1.00 4.44 H new ATOM 0 HB2 HIS A 18 1.085 7.979 -4.431 1.00 22.43 H new ATOM 0 HB3 HIS A 18 2.528 8.929 -4.135 1.00 22.43 H new ATOM 0 HD2 HIS A 18 2.191 11.645 -4.374 1.00 44.33 H new ATOM 0 HE1 HIS A 18 -1.709 11.582 -6.022 1.00 72.23 H new ATOM 0 HE2 HIS A 18 0.131 13.067 -5.097 1.00 42.30 H new ATOM 297 N PRO A 19 4.851 8.087 -6.258 1.00 25.31 N ATOM 298 CA PRO A 19 6.194 7.531 -5.980 1.00 15.13 C ATOM 299 C PRO A 19 6.489 7.389 -4.473 1.00 70.33 C ATOM 300 O PRO A 19 7.220 6.491 -4.047 1.00 41.33 O ATOM 301 CB PRO A 19 7.147 8.554 -6.622 1.00 22.32 C ATOM 302 CG PRO A 19 6.318 9.267 -7.640 1.00 33.21 C ATOM 303 CD PRO A 19 4.926 9.317 -7.072 1.00 50.24 C ATOM 0 HA PRO A 19 6.297 6.521 -6.376 1.00 15.13 H new ATOM 0 HB2 PRO A 19 7.542 9.247 -5.879 1.00 22.32 H new ATOM 0 HB3 PRO A 19 8.002 8.061 -7.084 1.00 22.32 H new ATOM 0 HG2 PRO A 19 6.702 10.271 -7.824 1.00 33.21 H new ATOM 0 HG3 PRO A 19 6.332 8.741 -8.594 1.00 33.21 H new ATOM 0 HD2 PRO A 19 4.769 10.210 -6.468 1.00 50.24 H new ATOM 0 HD3 PRO A 19 4.170 9.327 -7.858 1.00 50.24 H new ATOM 311 N GLY A 20 5.910 8.283 -3.671 1.00 25.11 N ATOM 312 CA GLY A 20 6.100 8.238 -2.224 1.00 11.33 C ATOM 313 C GLY A 20 5.547 6.969 -1.573 1.00 42.15 C ATOM 314 O GLY A 20 5.990 6.580 -0.488 1.00 22.14 O ATOM 0 H GLY A 20 5.310 9.041 -3.997 1.00 25.11 H new ATOM 0 HA2 GLY A 20 7.165 8.315 -2.003 1.00 11.33 H new ATOM 0 HA3 GLY A 20 5.618 9.106 -1.775 1.00 11.33 H new ATOM 318 N VAL A 21 4.591 6.315 -2.244 1.00 51.42 N ATOM 319 CA VAL A 21 3.962 5.092 -1.722 1.00 23.42 C ATOM 320 C VAL A 21 5.004 4.007 -1.399 1.00 12.40 C ATOM 321 O VAL A 21 4.878 3.292 -0.405 1.00 22.23 O ATOM 322 CB VAL A 21 2.917 4.526 -2.722 1.00 61.34 C ATOM 323 CG1 VAL A 21 2.335 3.201 -2.228 1.00 51.55 C ATOM 324 CG2 VAL A 21 1.804 5.542 -2.971 1.00 61.35 C ATOM 0 H VAL A 21 4.234 6.612 -3.152 1.00 51.42 H new ATOM 0 HA VAL A 21 3.456 5.371 -0.798 1.00 23.42 H new ATOM 0 HB VAL A 21 3.429 4.335 -3.665 1.00 61.34 H new ATOM 0 HG11 VAL A 21 1.607 2.832 -2.950 1.00 51.55 H new ATOM 0 HG12 VAL A 21 3.137 2.471 -2.115 1.00 51.55 H new ATOM 0 HG13 VAL A 21 1.846 3.355 -1.266 1.00 51.55 H new ATOM 0 HG21 VAL A 21 1.082 5.126 -3.674 1.00 61.35 H new ATOM 0 HG22 VAL A 21 1.303 5.771 -2.030 1.00 61.35 H new ATOM 0 HG23 VAL A 21 2.231 6.455 -3.387 1.00 61.35 H new ATOM 334 N ALA A 22 6.040 3.903 -2.235 1.00 10.05 N ATOM 335 CA ALA A 22 7.123 2.937 -2.014 1.00 30.12 C ATOM 336 C ALA A 22 7.740 3.096 -0.613 1.00 53.03 C ATOM 337 O ALA A 22 7.920 2.116 0.116 1.00 24.24 O ATOM 338 CB ALA A 22 8.194 3.093 -3.091 1.00 52.13 C ATOM 0 H ALA A 22 6.153 4.475 -3.072 1.00 10.05 H new ATOM 0 HA ALA A 22 6.700 1.935 -2.077 1.00 30.12 H new ATOM 0 HB1 ALA A 22 8.992 2.372 -2.917 1.00 52.13 H new ATOM 0 HB2 ALA A 22 7.752 2.916 -4.072 1.00 52.13 H new ATOM 0 HB3 ALA A 22 8.603 4.103 -3.054 1.00 52.13 H new ATOM 344 N GLY A 23 8.040 4.340 -0.238 1.00 40.44 N ATOM 345 CA GLY A 23 8.588 4.617 1.086 1.00 13.31 C ATOM 346 C GLY A 23 7.592 4.329 2.204 1.00 2.03 C ATOM 347 O GLY A 23 7.941 3.722 3.220 1.00 43.34 O ATOM 0 H GLY A 23 7.914 5.163 -0.827 1.00 40.44 H new ATOM 0 HA2 GLY A 23 9.484 4.015 1.238 1.00 13.31 H new ATOM 0 HA3 GLY A 23 8.894 5.662 1.137 1.00 13.31 H new ATOM 351 N VAL A 24 6.340 4.751 2.006 1.00 32.21 N ATOM 352 CA VAL A 24 5.272 4.522 2.988 1.00 40.42 C ATOM 353 C VAL A 24 5.095 3.023 3.287 1.00 55.53 C ATOM 354 O VAL A 24 5.113 2.601 4.445 1.00 42.12 O ATOM 355 CB VAL A 24 3.921 5.099 2.492 1.00 63.42 C ATOM 356 CG1 VAL A 24 2.821 4.887 3.533 1.00 23.02 C ATOM 357 CG2 VAL A 24 4.062 6.580 2.138 1.00 5.23 C ATOM 0 H VAL A 24 6.039 5.255 1.172 1.00 32.21 H new ATOM 0 HA VAL A 24 5.570 5.035 3.902 1.00 40.42 H new ATOM 0 HB VAL A 24 3.634 4.561 1.588 1.00 63.42 H new ATOM 0 HG11 VAL A 24 1.884 5.300 3.161 1.00 23.02 H new ATOM 0 HG12 VAL A 24 2.698 3.820 3.720 1.00 23.02 H new ATOM 0 HG13 VAL A 24 3.096 5.389 4.461 1.00 23.02 H new ATOM 0 HG21 VAL A 24 3.102 6.964 1.792 1.00 5.23 H new ATOM 0 HG22 VAL A 24 4.379 7.136 3.020 1.00 5.23 H new ATOM 0 HG23 VAL A 24 4.805 6.696 1.349 1.00 5.23 H new ATOM 367 N LEU A 25 4.936 2.220 2.236 1.00 52.15 N ATOM 368 CA LEU A 25 4.778 0.768 2.391 1.00 11.22 C ATOM 369 C LEU A 25 5.979 0.149 3.123 1.00 40.15 C ATOM 370 O LEU A 25 5.810 -0.692 4.003 1.00 23.24 O ATOM 371 CB LEU A 25 4.577 0.104 1.022 1.00 52.45 C ATOM 372 CG LEU A 25 3.302 0.535 0.274 1.00 25.44 C ATOM 373 CD1 LEU A 25 3.190 -0.173 -1.071 1.00 33.14 C ATOM 374 CD2 LEU A 25 2.059 0.278 1.126 1.00 54.34 C ATOM 0 H LEU A 25 4.913 2.545 1.270 1.00 52.15 H new ATOM 0 HA LEU A 25 3.892 0.589 3.000 1.00 11.22 H new ATOM 0 HB2 LEU A 25 5.441 0.327 0.396 1.00 52.45 H new ATOM 0 HB3 LEU A 25 4.553 -0.977 1.159 1.00 52.45 H new ATOM 0 HG LEU A 25 3.371 1.606 0.085 1.00 25.44 H new ATOM 0 HD11 LEU A 25 2.281 0.150 -1.578 1.00 33.14 H new ATOM 0 HD12 LEU A 25 4.055 0.075 -1.686 1.00 33.14 H new ATOM 0 HD13 LEU A 25 3.154 -1.251 -0.913 1.00 33.14 H new ATOM 0 HD21 LEU A 25 1.171 0.590 0.577 1.00 54.34 H new ATOM 0 HD22 LEU A 25 1.989 -0.785 1.356 1.00 54.34 H new ATOM 0 HD23 LEU A 25 2.130 0.846 2.054 1.00 54.34 H new ATOM 386 N ARG A 26 7.190 0.587 2.775 1.00 4.40 N ATOM 387 CA ARG A 26 8.405 0.146 3.478 1.00 74.42 C ATOM 388 C ARG A 26 8.348 0.511 4.974 1.00 42.53 C ATOM 389 O ARG A 26 8.771 -0.264 5.834 1.00 23.12 O ATOM 390 CB ARG A 26 9.650 0.757 2.813 1.00 32.02 C ATOM 391 CG ARG A 26 9.933 0.194 1.421 1.00 15.51 C ATOM 392 CD ARG A 26 10.984 1.009 0.671 1.00 70.42 C ATOM 393 NE ARG A 26 12.243 1.120 1.409 1.00 32.32 N ATOM 394 CZ ARG A 26 13.400 1.338 0.847 1.00 42.43 C ATOM 395 NH1 ARG A 26 13.514 1.360 -0.440 1.00 71.25 N ATOM 396 NH2 ARG A 26 14.447 1.506 1.583 1.00 12.32 N ATOM 0 H ARG A 26 7.360 1.244 2.014 1.00 4.40 H new ATOM 0 HA ARG A 26 8.467 -0.940 3.407 1.00 74.42 H new ATOM 0 HB2 ARG A 26 9.521 1.837 2.741 1.00 32.02 H new ATOM 0 HB3 ARG A 26 10.516 0.582 3.451 1.00 32.02 H new ATOM 0 HG2 ARG A 26 10.272 -0.838 1.511 1.00 15.51 H new ATOM 0 HG3 ARG A 26 9.009 0.177 0.843 1.00 15.51 H new ATOM 0 HD2 ARG A 26 11.174 0.546 -0.297 1.00 70.42 H new ATOM 0 HD3 ARG A 26 10.593 2.007 0.475 1.00 70.42 H new ATOM 0 HE ARG A 26 12.214 1.021 2.424 1.00 32.32 H new ATOM 0 HH11 ARG A 26 12.694 1.206 -1.027 1.00 71.25 H new ATOM 0 HH12 ARG A 26 14.424 1.531 -0.869 1.00 71.25 H new ATOM 0 HH21 ARG A 26 14.367 1.468 2.599 1.00 12.32 H new ATOM 0 HH22 ARG A 26 15.354 1.677 1.148 1.00 12.32 H new ATOM 410 N SER A 27 7.800 1.690 5.274 1.00 60.21 N ATOM 411 CA SER A 27 7.603 2.136 6.666 1.00 65.13 C ATOM 412 C SER A 27 6.590 1.241 7.400 1.00 23.15 C ATOM 413 O SER A 27 6.672 1.048 8.617 1.00 64.45 O ATOM 414 CB SER A 27 7.122 3.595 6.693 1.00 3.02 C ATOM 415 OG SER A 27 6.925 4.061 8.022 1.00 2.42 O ATOM 0 H SER A 27 7.482 2.359 4.573 1.00 60.21 H new ATOM 0 HA SER A 27 8.562 2.061 7.180 1.00 65.13 H new ATOM 0 HB2 SER A 27 7.853 4.228 6.190 1.00 3.02 H new ATOM 0 HB3 SER A 27 6.189 3.681 6.136 1.00 3.02 H new ATOM 0 HG SER A 27 6.621 4.992 8.000 1.00 2.42 H new ATOM 421 N TYR A 28 5.632 0.695 6.648 1.00 14.22 N ATOM 422 CA TYR A 28 4.612 -0.210 7.201 1.00 44.22 C ATOM 423 C TYR A 28 5.010 -1.694 7.075 1.00 32.44 C ATOM 424 O TYR A 28 4.175 -2.575 7.261 1.00 12.02 O ATOM 425 CB TYR A 28 3.262 0.028 6.507 1.00 1.22 C ATOM 426 CG TYR A 28 2.502 1.232 7.035 1.00 72.14 C ATOM 427 CD1 TYR A 28 2.787 2.522 6.593 1.00 15.15 C ATOM 428 CD2 TYR A 28 1.498 1.075 7.983 1.00 43.41 C ATOM 429 CE1 TYR A 28 2.091 3.613 7.079 1.00 64.44 C ATOM 430 CE2 TYR A 28 0.798 2.160 8.471 1.00 21.14 C ATOM 431 CZ TYR A 28 1.097 3.425 8.018 1.00 21.21 C ATOM 432 OH TYR A 28 0.401 4.508 8.509 1.00 64.14 O ATOM 0 H TYR A 28 5.538 0.863 5.646 1.00 14.22 H new ATOM 0 HA TYR A 28 4.527 0.015 8.264 1.00 44.22 H new ATOM 0 HB2 TYR A 28 3.432 0.158 5.438 1.00 1.22 H new ATOM 0 HB3 TYR A 28 2.642 -0.861 6.625 1.00 1.22 H new ATOM 0 HD1 TYR A 28 3.564 2.672 5.859 1.00 15.15 H new ATOM 0 HD2 TYR A 28 1.261 0.085 8.345 1.00 43.41 H new ATOM 0 HE1 TYR A 28 2.324 4.607 6.726 1.00 64.44 H new ATOM 0 HE2 TYR A 28 0.019 2.017 9.205 1.00 21.14 H new ATOM 0 HH TYR A 28 -0.198 4.214 9.226 1.00 64.14 H new ATOM 442 N ASN A 29 6.281 -1.965 6.766 1.00 73.34 N ATOM 443 CA ASN A 29 6.791 -3.348 6.690 1.00 41.10 C ATOM 444 C ASN A 29 6.169 -4.125 5.502 1.00 23.21 C ATOM 445 O ASN A 29 6.117 -5.357 5.492 1.00 34.43 O ATOM 446 CB ASN A 29 6.536 -4.070 8.030 1.00 30.34 C ATOM 447 CG ASN A 29 7.189 -5.439 8.113 1.00 72.25 C ATOM 448 OD1 ASN A 29 8.212 -5.695 7.485 1.00 72.31 O ATOM 449 ND2 ASN A 29 6.608 -6.332 8.892 1.00 35.32 N ATOM 0 H ASN A 29 6.980 -1.250 6.564 1.00 73.34 H new ATOM 0 HA ASN A 29 7.865 -3.310 6.510 1.00 41.10 H new ATOM 0 HB2 ASN A 29 6.907 -3.449 8.845 1.00 30.34 H new ATOM 0 HB3 ASN A 29 5.461 -4.179 8.176 1.00 30.34 H new ATOM 0 HD21 ASN A 29 7.009 -7.265 8.985 1.00 35.32 H new ATOM 0 HD22 ASN A 29 5.758 -6.089 9.401 1.00 35.32 H new ATOM 456 N LEU A 30 5.721 -3.385 4.490 1.00 54.20 N ATOM 457 CA LEU A 30 5.170 -3.976 3.260 1.00 30.41 C ATOM 458 C LEU A 30 6.146 -3.829 2.077 1.00 24.22 C ATOM 459 O LEU A 30 5.774 -4.036 0.923 1.00 74.10 O ATOM 460 CB LEU A 30 3.832 -3.306 2.914 1.00 23.10 C ATOM 461 CG LEU A 30 2.715 -3.486 3.956 1.00 35.40 C ATOM 462 CD1 LEU A 30 1.486 -2.657 3.588 1.00 74.32 C ATOM 463 CD2 LEU A 30 2.345 -4.960 4.093 1.00 65.02 C ATOM 0 H LEU A 30 5.727 -2.365 4.493 1.00 54.20 H new ATOM 0 HA LEU A 30 5.014 -5.040 3.439 1.00 30.41 H new ATOM 0 HB2 LEU A 30 4.005 -2.239 2.773 1.00 23.10 H new ATOM 0 HB3 LEU A 30 3.483 -3.701 1.960 1.00 23.10 H new ATOM 0 HG LEU A 30 3.087 -3.131 4.917 1.00 35.40 H new ATOM 0 HD11 LEU A 30 0.711 -2.802 4.340 1.00 74.32 H new ATOM 0 HD12 LEU A 30 1.758 -1.602 3.545 1.00 74.32 H new ATOM 0 HD13 LEU A 30 1.111 -2.974 2.615 1.00 74.32 H new ATOM 0 HD21 LEU A 30 1.553 -5.069 4.834 1.00 65.02 H new ATOM 0 HD22 LEU A 30 1.997 -5.339 3.132 1.00 65.02 H new ATOM 0 HD23 LEU A 30 3.220 -5.527 4.411 1.00 65.02 H new ATOM 475 N GLY A 31 7.401 -3.500 2.371 1.00 14.40 N ATOM 476 CA GLY A 31 8.383 -3.241 1.318 1.00 62.32 C ATOM 477 C GLY A 31 8.758 -4.470 0.485 1.00 4.03 C ATOM 478 O GLY A 31 9.309 -4.338 -0.608 1.00 53.30 O ATOM 0 H GLY A 31 7.761 -3.407 3.321 1.00 14.40 H new ATOM 0 HA2 GLY A 31 7.990 -2.473 0.652 1.00 62.32 H new ATOM 0 HA3 GLY A 31 9.287 -2.836 1.773 1.00 62.32 H new ATOM 482 N CYS A 32 8.455 -5.665 0.989 1.00 41.33 N ATOM 483 CA CYS A 32 8.808 -6.920 0.300 1.00 51.34 C ATOM 484 C CYS A 32 7.945 -7.181 -0.949 1.00 44.31 C ATOM 485 O CYS A 32 8.231 -8.100 -1.722 1.00 43.31 O ATOM 486 CB CYS A 32 8.673 -8.107 1.263 1.00 1.25 C ATOM 487 SG CYS A 32 9.712 -7.988 2.744 1.00 22.22 S ATOM 0 H CYS A 32 7.965 -5.798 1.874 1.00 41.33 H new ATOM 0 HA CYS A 32 9.841 -6.813 -0.031 1.00 51.34 H new ATOM 0 HB2 CYS A 32 7.631 -8.194 1.571 1.00 1.25 H new ATOM 0 HB3 CYS A 32 8.925 -9.023 0.729 1.00 1.25 H new ATOM 0 HG CYS A 32 9.524 -9.035 3.491 1.00 22.22 H new ATOM 493 N ILE A 33 6.905 -6.366 -1.153 1.00 12.45 N ATOM 494 CA ILE A 33 5.943 -6.577 -2.251 1.00 24.14 C ATOM 495 C ILE A 33 6.614 -6.758 -3.625 1.00 31.42 C ATOM 496 O ILE A 33 6.203 -7.615 -4.410 1.00 52.43 O ATOM 497 CB ILE A 33 4.916 -5.417 -2.344 1.00 32.41 C ATOM 498 CG1 ILE A 33 5.637 -4.062 -2.456 1.00 21.02 C ATOM 499 CG2 ILE A 33 3.971 -5.436 -1.143 1.00 32.40 C ATOM 500 CD1 ILE A 33 4.708 -2.881 -2.649 1.00 32.54 C ATOM 0 H ILE A 33 6.704 -5.551 -0.573 1.00 12.45 H new ATOM 0 HA ILE A 33 5.431 -7.506 -2.001 1.00 24.14 H new ATOM 0 HB ILE A 33 4.319 -5.558 -3.245 1.00 32.41 H new ATOM 0 HG12 ILE A 33 6.228 -3.902 -1.555 1.00 21.02 H new ATOM 0 HG13 ILE A 33 6.335 -4.102 -3.292 1.00 21.02 H new ATOM 0 HG21 ILE A 33 3.259 -4.615 -1.227 1.00 32.40 H new ATOM 0 HG22 ILE A 33 3.432 -6.383 -1.119 1.00 32.40 H new ATOM 0 HG23 ILE A 33 4.547 -5.324 -0.225 1.00 32.40 H new ATOM 0 HD11 ILE A 33 5.294 -1.965 -2.719 1.00 32.54 H new ATOM 0 HD12 ILE A 33 4.134 -3.015 -3.566 1.00 32.54 H new ATOM 0 HD13 ILE A 33 4.026 -2.812 -1.801 1.00 32.54 H new ATOM 512 N GLY A 34 7.632 -5.954 -3.916 1.00 5.42 N ATOM 513 CA GLY A 34 8.313 -6.050 -5.202 1.00 64.52 C ATOM 514 C GLY A 34 9.093 -7.351 -5.380 1.00 35.42 C ATOM 515 O GLY A 34 9.062 -7.963 -6.448 1.00 12.34 O ATOM 0 H GLY A 34 7.999 -5.239 -3.289 1.00 5.42 H new ATOM 0 HA2 GLY A 34 7.577 -5.964 -6.002 1.00 64.52 H new ATOM 0 HA3 GLY A 34 8.997 -5.208 -5.306 1.00 64.52 H new ATOM 519 N CYS A 35 9.788 -7.775 -4.328 1.00 12.00 N ATOM 520 CA CYS A 35 10.616 -8.990 -4.378 1.00 22.02 C ATOM 521 C CYS A 35 9.772 -10.272 -4.415 1.00 15.32 C ATOM 522 O CYS A 35 10.112 -11.230 -5.109 1.00 65.22 O ATOM 523 CB CYS A 35 11.552 -9.038 -3.169 1.00 54.30 C ATOM 524 SG CYS A 35 12.628 -10.492 -3.116 1.00 43.22 S ATOM 0 H CYS A 35 9.798 -7.298 -3.426 1.00 12.00 H new ATOM 0 HA CYS A 35 11.194 -8.943 -5.301 1.00 22.02 H new ATOM 0 HB2 CYS A 35 12.172 -8.142 -3.169 1.00 54.30 H new ATOM 0 HB3 CYS A 35 10.953 -9.011 -2.259 1.00 54.30 H new ATOM 0 HG CYS A 35 12.129 -11.429 -3.866 1.00 43.22 H new ATOM 530 N MET A 36 8.678 -10.290 -3.655 1.00 1.11 N ATOM 531 CA MET A 36 7.815 -11.479 -3.571 1.00 64.22 C ATOM 532 C MET A 36 6.770 -11.516 -4.700 1.00 23.30 C ATOM 533 O MET A 36 6.073 -12.514 -4.877 1.00 43.13 O ATOM 534 CB MET A 36 7.117 -11.524 -2.204 1.00 71.24 C ATOM 535 CG MET A 36 6.122 -10.392 -1.980 1.00 41.11 C ATOM 536 SD MET A 36 5.528 -10.296 -0.278 1.00 51.51 S ATOM 537 CE MET A 36 4.878 -11.950 -0.045 1.00 64.34 C ATOM 0 H MET A 36 8.365 -9.501 -3.089 1.00 1.11 H new ATOM 0 HA MET A 36 8.451 -12.356 -3.687 1.00 64.22 H new ATOM 0 HB2 MET A 36 6.597 -12.477 -2.104 1.00 71.24 H new ATOM 0 HB3 MET A 36 7.873 -11.490 -1.420 1.00 71.24 H new ATOM 0 HG2 MET A 36 6.591 -9.446 -2.248 1.00 41.11 H new ATOM 0 HG3 MET A 36 5.271 -10.527 -2.648 1.00 41.11 H new ATOM 0 HE1 MET A 36 4.261 -11.975 0.853 1.00 64.34 H new ATOM 0 HE2 MET A 36 4.274 -12.229 -0.909 1.00 64.34 H new ATOM 0 HE3 MET A 36 5.704 -12.654 0.063 1.00 64.34 H new ATOM 547 N GLY A 37 6.663 -10.427 -5.460 1.00 1.04 N ATOM 548 CA GLY A 37 5.700 -10.366 -6.558 1.00 14.24 C ATOM 549 C GLY A 37 4.272 -10.063 -6.102 1.00 34.42 C ATOM 550 O GLY A 37 3.307 -10.357 -6.811 1.00 25.45 O ATOM 0 H GLY A 37 7.224 -9.584 -5.338 1.00 1.04 H new ATOM 0 HA2 GLY A 37 6.017 -9.600 -7.266 1.00 14.24 H new ATOM 0 HA3 GLY A 37 5.709 -11.317 -7.091 1.00 14.24 H new ATOM 554 N ALA A 38 4.135 -9.435 -4.937 1.00 60.20 N ATOM 555 CA ALA A 38 2.817 -9.115 -4.369 1.00 41.52 C ATOM 556 C ALA A 38 2.167 -7.895 -5.047 1.00 62.24 C ATOM 557 O ALA A 38 1.210 -7.322 -4.531 1.00 52.42 O ATOM 558 CB ALA A 38 2.942 -8.884 -2.868 1.00 31.31 C ATOM 0 H ALA A 38 4.921 -9.134 -4.361 1.00 60.20 H new ATOM 0 HA ALA A 38 2.164 -9.968 -4.555 1.00 41.52 H new ATOM 0 HB1 ALA A 38 1.962 -8.647 -2.453 1.00 31.31 H new ATOM 0 HB2 ALA A 38 3.329 -9.785 -2.392 1.00 31.31 H new ATOM 0 HB3 ALA A 38 3.624 -8.054 -2.683 1.00 31.31 H new ATOM 564 N GLN A 39 2.676 -7.521 -6.220 1.00 20.43 N ATOM 565 CA GLN A 39 2.124 -6.400 -6.990 1.00 13.34 C ATOM 566 C GLN A 39 0.646 -6.633 -7.349 1.00 0.12 C ATOM 567 O GLN A 39 -0.120 -5.687 -7.535 1.00 0.30 O ATOM 568 CB GLN A 39 2.944 -6.205 -8.276 1.00 3.11 C ATOM 569 CG GLN A 39 4.402 -5.824 -8.033 1.00 3.41 C ATOM 570 CD GLN A 39 4.548 -4.525 -7.257 1.00 40.52 C ATOM 571 OE1 GLN A 39 4.595 -3.444 -7.832 1.00 22.44 O ATOM 572 NE2 GLN A 39 4.636 -4.622 -5.945 1.00 75.32 N ATOM 0 H GLN A 39 3.473 -7.978 -6.662 1.00 20.43 H new ATOM 0 HA GLN A 39 2.182 -5.505 -6.371 1.00 13.34 H new ATOM 0 HB2 GLN A 39 2.912 -7.126 -8.858 1.00 3.11 H new ATOM 0 HB3 GLN A 39 2.473 -5.430 -8.881 1.00 3.11 H new ATOM 0 HG2 GLN A 39 4.897 -6.627 -7.486 1.00 3.41 H new ATOM 0 HG3 GLN A 39 4.913 -5.729 -8.991 1.00 3.41 H new ATOM 0 HE21 GLN A 39 4.593 -5.537 -5.497 1.00 75.32 H new ATOM 0 HE22 GLN A 39 4.747 -3.782 -5.378 1.00 75.32 H new ATOM 581 N ASN A 40 0.254 -7.906 -7.425 1.00 31.21 N ATOM 582 CA ASN A 40 -1.105 -8.291 -7.833 1.00 25.54 C ATOM 583 C ASN A 40 -2.078 -8.339 -6.636 1.00 30.52 C ATOM 584 O ASN A 40 -3.269 -8.617 -6.802 1.00 12.42 O ATOM 585 CB ASN A 40 -1.063 -9.664 -8.522 1.00 2.02 C ATOM 586 CG ASN A 40 0.120 -9.801 -9.465 1.00 3.33 C ATOM 587 OD1 ASN A 40 0.062 -9.407 -10.627 1.00 2.14 O ATOM 588 ND2 ASN A 40 1.207 -10.369 -8.978 1.00 21.22 N ATOM 0 H ASN A 40 0.862 -8.696 -7.208 1.00 31.21 H new ATOM 0 HA ASN A 40 -1.472 -7.533 -8.525 1.00 25.54 H new ATOM 0 HB2 ASN A 40 -1.013 -10.446 -7.765 1.00 2.02 H new ATOM 0 HB3 ASN A 40 -1.988 -9.817 -9.078 1.00 2.02 H new ATOM 0 HD21 ASN A 40 2.028 -10.491 -9.571 1.00 21.22 H new ATOM 0 HD22 ASN A 40 1.226 -10.686 -8.009 1.00 21.22 H new ATOM 595 N GLU A 41 -1.570 -8.062 -5.436 1.00 75.23 N ATOM 596 CA GLU A 41 -2.366 -8.162 -4.206 1.00 53.11 C ATOM 597 C GLU A 41 -2.957 -6.800 -3.790 1.00 3.12 C ATOM 598 O GLU A 41 -2.275 -5.774 -3.834 1.00 30.13 O ATOM 599 CB GLU A 41 -1.493 -8.746 -3.082 1.00 2.15 C ATOM 600 CG GLU A 41 -2.219 -8.932 -1.754 1.00 20.12 C ATOM 601 CD GLU A 41 -1.420 -9.770 -0.766 1.00 70.51 C ATOM 602 OE1 GLU A 41 -0.327 -9.331 -0.351 1.00 65.01 O ATOM 603 OE2 GLU A 41 -1.874 -10.880 -0.413 1.00 64.33 O ATOM 0 H GLU A 41 -0.606 -7.765 -5.286 1.00 75.23 H new ATOM 0 HA GLU A 41 -3.209 -8.826 -4.395 1.00 53.11 H new ATOM 0 HB2 GLU A 41 -1.101 -9.710 -3.406 1.00 2.15 H new ATOM 0 HB3 GLU A 41 -0.637 -8.090 -2.925 1.00 2.15 H new ATOM 0 HG2 GLU A 41 -2.423 -7.955 -1.315 1.00 20.12 H new ATOM 0 HG3 GLU A 41 -3.183 -9.409 -1.934 1.00 20.12 H new ATOM 610 N SER A 42 -4.240 -6.798 -3.405 1.00 25.21 N ATOM 611 CA SER A 42 -4.917 -5.569 -2.947 1.00 65.52 C ATOM 612 C SER A 42 -4.387 -5.108 -1.581 1.00 43.41 C ATOM 613 O SER A 42 -3.955 -5.925 -0.765 1.00 53.34 O ATOM 614 CB SER A 42 -6.438 -5.773 -2.868 1.00 42.22 C ATOM 615 OG SER A 42 -6.998 -6.011 -4.153 1.00 5.23 O ATOM 0 H SER A 42 -4.832 -7.629 -3.400 1.00 25.21 H new ATOM 0 HA SER A 42 -4.700 -4.794 -3.682 1.00 65.52 H new ATOM 0 HB2 SER A 42 -6.660 -6.614 -2.211 1.00 42.22 H new ATOM 0 HB3 SER A 42 -6.902 -4.892 -2.425 1.00 42.22 H new ATOM 0 HG SER A 42 -7.446 -5.199 -4.470 1.00 5.23 H new ATOM 621 N LEU A 43 -4.445 -3.797 -1.336 1.00 15.24 N ATOM 622 CA LEU A 43 -3.901 -3.198 -0.107 1.00 21.15 C ATOM 623 C LEU A 43 -4.427 -3.882 1.168 1.00 44.43 C ATOM 624 O LEU A 43 -3.644 -4.262 2.039 1.00 2.02 O ATOM 625 CB LEU A 43 -4.220 -1.695 -0.065 1.00 31.01 C ATOM 626 CG LEU A 43 -3.604 -0.855 -1.200 1.00 14.13 C ATOM 627 CD1 LEU A 43 -3.976 0.615 -1.046 1.00 45.52 C ATOM 628 CD2 LEU A 43 -2.086 -1.021 -1.242 1.00 52.25 C ATOM 0 H LEU A 43 -4.866 -3.123 -1.975 1.00 15.24 H new ATOM 0 HA LEU A 43 -2.821 -3.347 -0.131 1.00 21.15 H new ATOM 0 HB2 LEU A 43 -5.303 -1.570 -0.090 1.00 31.01 H new ATOM 0 HB3 LEU A 43 -3.875 -1.295 0.888 1.00 31.01 H new ATOM 0 HG LEU A 43 -4.011 -1.217 -2.144 1.00 14.13 H new ATOM 0 HD11 LEU A 43 -3.531 1.190 -1.858 1.00 45.52 H new ATOM 0 HD12 LEU A 43 -5.060 0.721 -1.078 1.00 45.52 H new ATOM 0 HD13 LEU A 43 -3.603 0.987 -0.091 1.00 45.52 H new ATOM 0 HD21 LEU A 43 -1.676 -0.418 -2.052 1.00 52.25 H new ATOM 0 HD22 LEU A 43 -1.658 -0.695 -0.294 1.00 52.25 H new ATOM 0 HD23 LEU A 43 -1.839 -2.069 -1.410 1.00 52.25 H new ATOM 640 N GLU A 44 -5.747 -4.043 1.279 1.00 61.24 N ATOM 641 CA GLU A 44 -6.337 -4.669 2.470 1.00 60.34 C ATOM 642 C GLU A 44 -5.882 -6.127 2.629 1.00 70.51 C ATOM 643 O GLU A 44 -5.581 -6.571 3.740 1.00 22.14 O ATOM 644 CB GLU A 44 -7.869 -4.598 2.433 1.00 23.55 C ATOM 645 CG GLU A 44 -8.536 -5.257 3.641 1.00 32.01 C ATOM 646 CD GLU A 44 -10.034 -5.008 3.713 1.00 0.03 C ATOM 647 OE1 GLU A 44 -10.751 -5.402 2.776 1.00 23.43 O ATOM 648 OE2 GLU A 44 -10.499 -4.410 4.709 1.00 3.30 O ATOM 0 H GLU A 44 -6.422 -3.754 0.571 1.00 61.24 H new ATOM 0 HA GLU A 44 -5.982 -4.106 3.333 1.00 60.34 H new ATOM 0 HB2 GLU A 44 -8.176 -3.553 2.383 1.00 23.55 H new ATOM 0 HB3 GLU A 44 -8.226 -5.079 1.523 1.00 23.55 H new ATOM 0 HG2 GLU A 44 -8.355 -6.331 3.606 1.00 32.01 H new ATOM 0 HG3 GLU A 44 -8.069 -4.885 4.553 1.00 32.01 H new ATOM 655 N GLN A 45 -5.829 -6.861 1.516 1.00 72.13 N ATOM 656 CA GLN A 45 -5.377 -8.258 1.528 1.00 53.41 C ATOM 657 C GLN A 45 -3.969 -8.371 2.131 1.00 0.44 C ATOM 658 O GLN A 45 -3.748 -9.113 3.089 1.00 32.00 O ATOM 659 CB GLN A 45 -5.378 -8.836 0.102 1.00 22.42 C ATOM 660 CG GLN A 45 -6.750 -8.854 -0.566 1.00 1.44 C ATOM 661 CD GLN A 45 -6.710 -9.436 -1.972 1.00 61.21 C ATOM 662 OE1 GLN A 45 -5.889 -10.295 -2.281 1.00 43.11 O ATOM 663 NE2 GLN A 45 -7.591 -8.973 -2.839 1.00 61.43 N ATOM 0 H GLN A 45 -6.093 -6.514 0.594 1.00 72.13 H new ATOM 0 HA GLN A 45 -6.070 -8.830 2.146 1.00 53.41 H new ATOM 0 HB2 GLN A 45 -4.694 -8.253 -0.515 1.00 22.42 H new ATOM 0 HB3 GLN A 45 -4.989 -9.854 0.134 1.00 22.42 H new ATOM 0 HG2 GLN A 45 -7.440 -9.437 0.045 1.00 1.44 H new ATOM 0 HG3 GLN A 45 -7.142 -7.838 -0.609 1.00 1.44 H new ATOM 0 HE21 GLN A 45 -8.261 -8.259 -2.553 1.00 61.43 H new ATOM 0 HE22 GLN A 45 -7.602 -9.329 -3.795 1.00 61.43 H new ATOM 672 N GLY A 46 -3.030 -7.613 1.572 1.00 45.42 N ATOM 673 CA GLY A 46 -1.660 -7.610 2.077 1.00 74.41 C ATOM 674 C GLY A 46 -1.537 -7.060 3.495 1.00 60.33 C ATOM 675 O GLY A 46 -0.778 -7.590 4.308 1.00 33.00 O ATOM 0 H GLY A 46 -3.190 -6.997 0.775 1.00 45.42 H new ATOM 0 HA2 GLY A 46 -1.271 -8.628 2.055 1.00 74.41 H new ATOM 0 HA3 GLY A 46 -1.036 -7.016 1.410 1.00 74.41 H new ATOM 679 N ALA A 47 -2.281 -5.997 3.794 1.00 52.03 N ATOM 680 CA ALA A 47 -2.261 -5.385 5.128 1.00 4.12 C ATOM 681 C ALA A 47 -2.584 -6.413 6.221 1.00 65.01 C ATOM 682 O ALA A 47 -1.761 -6.684 7.097 1.00 23.52 O ATOM 683 CB ALA A 47 -3.247 -4.224 5.189 1.00 60.34 C ATOM 0 H ALA A 47 -2.907 -5.539 3.132 1.00 52.03 H new ATOM 0 HA ALA A 47 -1.254 -5.009 5.309 1.00 4.12 H new ATOM 0 HB1 ALA A 47 -3.223 -3.778 6.183 1.00 60.34 H new ATOM 0 HB2 ALA A 47 -2.972 -3.473 4.448 1.00 60.34 H new ATOM 0 HB3 ALA A 47 -4.252 -4.589 4.979 1.00 60.34 H new ATOM 689 N ASN A 48 -3.769 -7.013 6.144 1.00 51.21 N ATOM 690 CA ASN A 48 -4.193 -8.019 7.127 1.00 54.21 C ATOM 691 C ASN A 48 -3.280 -9.258 7.095 1.00 60.30 C ATOM 692 O ASN A 48 -2.997 -9.857 8.134 1.00 14.35 O ATOM 693 CB ASN A 48 -5.654 -8.423 6.892 1.00 61.30 C ATOM 694 CG ASN A 48 -6.622 -7.303 7.239 1.00 51.13 C ATOM 695 OD1 ASN A 48 -7.080 -7.191 8.371 1.00 73.12 O ATOM 696 ND2 ASN A 48 -6.947 -6.469 6.274 1.00 44.30 N ATOM 0 H ASN A 48 -4.455 -6.824 5.414 1.00 51.21 H new ATOM 0 HA ASN A 48 -4.110 -7.569 8.116 1.00 54.21 H new ATOM 0 HB2 ASN A 48 -5.788 -8.706 5.848 1.00 61.30 H new ATOM 0 HB3 ASN A 48 -5.887 -9.302 7.493 1.00 61.30 H new ATOM 0 HD21 ASN A 48 -7.596 -5.704 6.458 1.00 44.30 H new ATOM 0 HD22 ASN A 48 -6.550 -6.588 5.342 1.00 44.30 H new ATOM 703 N ALA A 49 -2.803 -9.621 5.903 1.00 53.33 N ATOM 704 CA ALA A 49 -1.881 -10.754 5.741 1.00 42.32 C ATOM 705 C ALA A 49 -0.519 -10.490 6.410 1.00 34.25 C ATOM 706 O ALA A 49 0.271 -11.411 6.616 1.00 20.34 O ATOM 707 CB ALA A 49 -1.686 -11.059 4.261 1.00 4.32 C ATOM 0 H ALA A 49 -3.039 -9.147 5.031 1.00 53.33 H new ATOM 0 HA ALA A 49 -2.328 -11.616 6.237 1.00 42.32 H new ATOM 0 HB1 ALA A 49 -1.001 -11.900 4.150 1.00 4.32 H new ATOM 0 HB2 ALA A 49 -2.647 -11.311 3.812 1.00 4.32 H new ATOM 0 HB3 ALA A 49 -1.270 -10.184 3.761 1.00 4.32 H new ATOM 713 N HIS A 50 -0.237 -9.219 6.717 1.00 42.12 N ATOM 714 CA HIS A 50 0.997 -8.837 7.422 1.00 11.21 C ATOM 715 C HIS A 50 0.701 -8.300 8.838 1.00 11.24 C ATOM 716 O HIS A 50 1.587 -7.757 9.506 1.00 22.14 O ATOM 717 CB HIS A 50 1.769 -7.783 6.613 1.00 42.43 C ATOM 718 CG HIS A 50 2.354 -8.302 5.330 1.00 61.32 C ATOM 719 ND1 HIS A 50 3.697 -8.221 5.031 1.00 71.21 N ATOM 720 CD2 HIS A 50 1.773 -8.888 4.255 1.00 14.04 C ATOM 721 CE1 HIS A 50 3.913 -8.727 3.835 1.00 0.34 C ATOM 722 NE2 HIS A 50 2.764 -9.140 3.342 1.00 33.03 N ATOM 0 H HIS A 50 -0.847 -8.434 6.489 1.00 42.12 H new ATOM 0 HA HIS A 50 1.608 -9.734 7.524 1.00 11.21 H new ATOM 0 HB2 HIS A 50 1.100 -6.953 6.385 1.00 42.43 H new ATOM 0 HB3 HIS A 50 2.573 -7.383 7.231 1.00 42.43 H new ATOM 0 HD2 HIS A 50 0.723 -9.115 4.139 1.00 14.04 H new ATOM 0 HE1 HIS A 50 4.871 -8.792 3.341 1.00 0.34 H new ATOM 0 HE2 HIS A 50 2.633 -9.576 2.429 1.00 33.03 H new ATOM 731 N GLY A 51 -0.545 -8.463 9.289 1.00 52.40 N ATOM 732 CA GLY A 51 -0.945 -8.004 10.622 1.00 43.34 C ATOM 733 C GLY A 51 -1.080 -6.483 10.731 1.00 24.42 C ATOM 734 O GLY A 51 -0.695 -5.886 11.737 1.00 31.42 O ATOM 0 H GLY A 51 -1.291 -8.907 8.754 1.00 52.40 H new ATOM 0 HA2 GLY A 51 -1.897 -8.465 10.885 1.00 43.34 H new ATOM 0 HA3 GLY A 51 -0.212 -8.349 11.351 1.00 43.34 H new ATOM 738 N LEU A 52 -1.638 -5.856 9.699 1.00 41.02 N ATOM 739 CA LEU A 52 -1.783 -4.392 9.653 1.00 31.35 C ATOM 740 C LEU A 52 -3.236 -3.984 9.355 1.00 40.21 C ATOM 741 O LEU A 52 -3.971 -4.717 8.690 1.00 32.32 O ATOM 742 CB LEU A 52 -0.872 -3.808 8.561 1.00 33.33 C ATOM 743 CG LEU A 52 0.619 -4.156 8.675 1.00 42.30 C ATOM 744 CD1 LEU A 52 1.370 -3.684 7.437 1.00 3.53 C ATOM 745 CD2 LEU A 52 1.222 -3.542 9.932 1.00 31.12 C ATOM 0 H LEU A 52 -2.001 -6.336 8.876 1.00 41.02 H new ATOM 0 HA LEU A 52 -1.499 -4.001 10.630 1.00 31.35 H new ATOM 0 HB2 LEU A 52 -1.233 -4.152 7.592 1.00 33.33 H new ATOM 0 HB3 LEU A 52 -0.974 -2.723 8.572 1.00 33.33 H new ATOM 0 HG LEU A 52 0.714 -5.240 8.746 1.00 42.30 H new ATOM 0 HD11 LEU A 52 2.426 -3.938 7.533 1.00 3.53 H new ATOM 0 HD12 LEU A 52 0.958 -4.172 6.554 1.00 3.53 H new ATOM 0 HD13 LEU A 52 1.264 -2.604 7.337 1.00 3.53 H new ATOM 0 HD21 LEU A 52 2.279 -3.801 9.993 1.00 31.12 H new ATOM 0 HD22 LEU A 52 1.116 -2.458 9.894 1.00 31.12 H new ATOM 0 HD23 LEU A 52 0.703 -3.927 10.810 1.00 31.12 H new ATOM 757 N ASN A 53 -3.647 -2.814 9.846 1.00 64.01 N ATOM 758 CA ASN A 53 -4.950 -2.245 9.489 1.00 42.34 C ATOM 759 C ASN A 53 -4.816 -1.365 8.235 1.00 15.32 C ATOM 760 O ASN A 53 -4.134 -0.336 8.258 1.00 21.22 O ATOM 761 CB ASN A 53 -5.523 -1.421 10.650 1.00 13.00 C ATOM 762 CG ASN A 53 -6.943 -0.940 10.380 1.00 33.33 C ATOM 763 OD1 ASN A 53 -7.348 -0.757 9.237 1.00 5.13 O ATOM 764 ND2 ASN A 53 -7.709 -0.720 11.426 1.00 61.31 N ATOM 0 H ASN A 53 -3.100 -2.243 10.490 1.00 64.01 H new ATOM 0 HA ASN A 53 -5.636 -3.066 9.279 1.00 42.34 H new ATOM 0 HB2 ASN A 53 -5.514 -2.024 11.558 1.00 13.00 H new ATOM 0 HB3 ASN A 53 -4.880 -0.560 10.832 1.00 13.00 H new ATOM 0 HD21 ASN A 53 -8.665 -0.389 11.297 1.00 61.31 H new ATOM 0 HD22 ASN A 53 -7.347 -0.880 12.366 1.00 61.31 H new ATOM 771 N VAL A 54 -5.478 -1.766 7.150 1.00 54.32 N ATOM 772 CA VAL A 54 -5.390 -1.046 5.873 1.00 43.32 C ATOM 773 C VAL A 54 -5.793 0.433 6.015 1.00 33.51 C ATOM 774 O VAL A 54 -5.226 1.301 5.355 1.00 4.13 O ATOM 775 CB VAL A 54 -6.265 -1.717 4.780 1.00 32.14 C ATOM 776 CG1 VAL A 54 -7.751 -1.667 5.149 1.00 41.13 C ATOM 777 CG2 VAL A 54 -6.019 -1.075 3.411 1.00 41.32 C ATOM 0 H VAL A 54 -6.083 -2.587 7.127 1.00 54.32 H new ATOM 0 HA VAL A 54 -4.344 -1.091 5.569 1.00 43.32 H new ATOM 0 HB VAL A 54 -5.973 -2.766 4.719 1.00 32.14 H new ATOM 0 HG11 VAL A 54 -8.337 -2.145 4.364 1.00 41.13 H new ATOM 0 HG12 VAL A 54 -7.910 -2.192 6.091 1.00 41.13 H new ATOM 0 HG13 VAL A 54 -8.065 -0.629 5.255 1.00 41.13 H new ATOM 0 HG21 VAL A 54 -6.644 -1.563 2.663 1.00 41.32 H new ATOM 0 HG22 VAL A 54 -6.268 -0.015 3.456 1.00 41.32 H new ATOM 0 HG23 VAL A 54 -4.970 -1.190 3.138 1.00 41.32 H new ATOM 787 N GLU A 55 -6.759 0.710 6.887 1.00 54.42 N ATOM 788 CA GLU A 55 -7.257 2.076 7.100 1.00 32.31 C ATOM 789 C GLU A 55 -6.155 3.018 7.617 1.00 73.30 C ATOM 790 O GLU A 55 -6.083 4.187 7.220 1.00 63.43 O ATOM 791 CB GLU A 55 -8.434 2.049 8.083 1.00 12.41 C ATOM 792 CG GLU A 55 -9.688 1.391 7.514 1.00 40.34 C ATOM 793 CD GLU A 55 -10.814 1.261 8.528 1.00 25.23 C ATOM 794 OE1 GLU A 55 -11.285 2.298 9.039 1.00 4.52 O ATOM 795 OE2 GLU A 55 -11.246 0.122 8.807 1.00 14.33 O ATOM 0 H GLU A 55 -7.218 0.005 7.463 1.00 54.42 H new ATOM 0 HA GLU A 55 -7.590 2.464 6.137 1.00 32.31 H new ATOM 0 HB2 GLU A 55 -8.132 1.517 8.985 1.00 12.41 H new ATOM 0 HB3 GLU A 55 -8.672 3.070 8.380 1.00 12.41 H new ATOM 0 HG2 GLU A 55 -10.041 1.973 6.663 1.00 40.34 H new ATOM 0 HG3 GLU A 55 -9.431 0.401 7.138 1.00 40.34 H new ATOM 802 N ASP A 56 -5.296 2.506 8.496 1.00 63.14 N ATOM 803 CA ASP A 56 -4.174 3.288 9.023 1.00 21.01 C ATOM 804 C ASP A 56 -3.163 3.588 7.899 1.00 61.01 C ATOM 805 O ASP A 56 -2.601 4.681 7.820 1.00 33.14 O ATOM 806 CB ASP A 56 -3.503 2.524 10.175 1.00 72.50 C ATOM 807 CG ASP A 56 -2.495 3.371 10.935 1.00 51.43 C ATOM 808 OD1 ASP A 56 -2.903 4.116 11.856 1.00 72.35 O ATOM 809 OD2 ASP A 56 -1.291 3.302 10.628 1.00 54.42 O ATOM 0 H ASP A 56 -5.353 1.555 8.859 1.00 63.14 H new ATOM 0 HA ASP A 56 -4.546 4.238 9.408 1.00 21.01 H new ATOM 0 HB2 ASP A 56 -4.269 2.171 10.866 1.00 72.50 H new ATOM 0 HB3 ASP A 56 -3.002 1.641 9.777 1.00 72.50 H new ATOM 814 N ILE A 57 -2.974 2.610 7.013 1.00 43.34 N ATOM 815 CA ILE A 57 -2.074 2.751 5.863 1.00 63.14 C ATOM 816 C ILE A 57 -2.632 3.760 4.841 1.00 54.21 C ATOM 817 O ILE A 57 -1.915 4.640 4.355 1.00 62.40 O ATOM 818 CB ILE A 57 -1.858 1.382 5.162 1.00 15.44 C ATOM 819 CG1 ILE A 57 -1.466 0.304 6.189 1.00 31.42 C ATOM 820 CG2 ILE A 57 -0.797 1.497 4.068 1.00 44.23 C ATOM 821 CD1 ILE A 57 -1.295 -1.081 5.598 1.00 74.44 C ATOM 0 H ILE A 57 -3.436 1.702 7.069 1.00 43.34 H new ATOM 0 HA ILE A 57 -1.120 3.119 6.240 1.00 63.14 H new ATOM 0 HB ILE A 57 -2.797 1.085 4.695 1.00 15.44 H new ATOM 0 HG12 ILE A 57 -0.534 0.599 6.671 1.00 31.42 H new ATOM 0 HG13 ILE A 57 -2.229 0.264 6.967 1.00 31.42 H new ATOM 0 HG21 ILE A 57 -0.661 0.527 3.590 1.00 44.23 H new ATOM 0 HG22 ILE A 57 -1.119 2.226 3.325 1.00 44.23 H new ATOM 0 HG23 ILE A 57 0.146 1.820 4.509 1.00 44.23 H new ATOM 0 HD11 ILE A 57 -1.019 -1.781 6.386 1.00 74.44 H new ATOM 0 HD12 ILE A 57 -2.232 -1.400 5.141 1.00 74.44 H new ATOM 0 HD13 ILE A 57 -0.511 -1.059 4.841 1.00 74.44 H new ATOM 833 N LEU A 58 -3.925 3.629 4.529 1.00 24.23 N ATOM 834 CA LEU A 58 -4.591 4.512 3.560 1.00 24.22 C ATOM 835 C LEU A 58 -4.459 5.989 3.952 1.00 32.12 C ATOM 836 O LEU A 58 -4.388 6.862 3.086 1.00 71.44 O ATOM 837 CB LEU A 58 -6.079 4.148 3.419 1.00 52.13 C ATOM 838 CG LEU A 58 -6.368 2.749 2.846 1.00 24.13 C ATOM 839 CD1 LEU A 58 -7.872 2.512 2.724 1.00 34.31 C ATOM 840 CD2 LEU A 58 -5.677 2.555 1.497 1.00 0.45 C ATOM 0 H LEU A 58 -4.535 2.918 4.934 1.00 24.23 H new ATOM 0 HA LEU A 58 -4.092 4.365 2.602 1.00 24.22 H new ATOM 0 HB2 LEU A 58 -6.548 4.224 4.400 1.00 52.13 H new ATOM 0 HB3 LEU A 58 -6.557 4.889 2.779 1.00 52.13 H new ATOM 0 HG LEU A 58 -5.963 2.012 3.540 1.00 24.13 H new ATOM 0 HD11 LEU A 58 -8.052 1.517 2.317 1.00 34.31 H new ATOM 0 HD12 LEU A 58 -8.334 2.590 3.708 1.00 34.31 H new ATOM 0 HD13 LEU A 58 -8.305 3.260 2.060 1.00 34.31 H new ATOM 0 HD21 LEU A 58 -5.898 1.558 1.115 1.00 0.45 H new ATOM 0 HD22 LEU A 58 -6.040 3.303 0.792 1.00 0.45 H new ATOM 0 HD23 LEU A 58 -4.600 2.665 1.621 1.00 0.45 H new ATOM 852 N ARG A 59 -4.434 6.263 5.257 1.00 22.32 N ATOM 853 CA ARG A 59 -4.241 7.627 5.759 1.00 71.01 C ATOM 854 C ARG A 59 -2.960 8.253 5.191 1.00 13.03 C ATOM 855 O ARG A 59 -2.995 9.317 4.571 1.00 20.20 O ATOM 856 CB ARG A 59 -4.173 7.622 7.293 1.00 2.25 C ATOM 857 CG ARG A 59 -3.938 9.002 7.910 1.00 12.52 C ATOM 858 CD ARG A 59 -3.708 8.915 9.416 1.00 62.33 C ATOM 859 NE ARG A 59 -2.545 8.089 9.742 1.00 42.44 N ATOM 860 CZ ARG A 59 -2.596 6.980 10.428 1.00 11.13 C ATOM 861 NH1 ARG A 59 -3.718 6.541 10.904 1.00 2.33 N ATOM 862 NH2 ARG A 59 -1.513 6.312 10.642 1.00 31.14 N ATOM 0 H ARG A 59 -4.545 5.559 5.987 1.00 22.32 H new ATOM 0 HA ARG A 59 -5.092 8.225 5.433 1.00 71.01 H new ATOM 0 HB2 ARG A 59 -5.104 7.213 7.686 1.00 2.25 H new ATOM 0 HB3 ARG A 59 -3.372 6.953 7.609 1.00 2.25 H new ATOM 0 HG2 ARG A 59 -3.075 9.470 7.437 1.00 12.52 H new ATOM 0 HG3 ARG A 59 -4.798 9.642 7.709 1.00 12.52 H new ATOM 0 HD2 ARG A 59 -3.567 9.917 9.820 1.00 62.33 H new ATOM 0 HD3 ARG A 59 -4.594 8.500 9.896 1.00 62.33 H new ATOM 0 HE ARG A 59 -1.632 8.401 9.411 1.00 42.44 H new ATOM 0 HH11 ARG A 59 -4.579 7.064 10.745 1.00 2.33 H new ATOM 0 HH12 ARG A 59 -3.740 5.672 11.438 1.00 2.33 H new ATOM 0 HH21 ARG A 59 -0.624 6.651 10.276 1.00 31.14 H new ATOM 0 HH22 ARG A 59 -1.546 5.444 11.177 1.00 31.14 H new ATOM 876 N ASP A 60 -1.833 7.576 5.401 1.00 14.22 N ATOM 877 CA ASP A 60 -0.533 8.080 4.953 1.00 21.42 C ATOM 878 C ASP A 60 -0.459 8.120 3.416 1.00 2.13 C ATOM 879 O ASP A 60 0.099 9.053 2.829 1.00 53.21 O ATOM 880 CB ASP A 60 0.588 7.200 5.522 1.00 33.21 C ATOM 881 CG ASP A 60 1.892 7.960 5.697 1.00 15.13 C ATOM 882 OD1 ASP A 60 2.606 8.172 4.699 1.00 1.41 O ATOM 883 OD2 ASP A 60 2.200 8.364 6.843 1.00 2.31 O ATOM 0 H ASP A 60 -1.792 6.676 5.879 1.00 14.22 H new ATOM 0 HA ASP A 60 -0.408 9.099 5.321 1.00 21.42 H new ATOM 0 HB2 ASP A 60 0.275 6.796 6.485 1.00 33.21 H new ATOM 0 HB3 ASP A 60 0.752 6.351 4.858 1.00 33.21 H new ATOM 888 N LEU A 61 -1.035 7.105 2.771 1.00 11.21 N ATOM 889 CA LEU A 61 -1.061 7.025 1.302 1.00 51.31 C ATOM 890 C LEU A 61 -1.823 8.208 0.677 1.00 62.21 C ATOM 891 O LEU A 61 -1.311 8.887 -0.215 1.00 31.43 O ATOM 892 CB LEU A 61 -1.690 5.699 0.847 1.00 2.41 C ATOM 893 CG LEU A 61 -0.941 4.425 1.279 1.00 24.54 C ATOM 894 CD1 LEU A 61 -1.678 3.175 0.801 1.00 72.21 C ATOM 895 CD2 LEU A 61 0.494 4.442 0.759 1.00 23.34 C ATOM 0 H LEU A 61 -1.492 6.323 3.240 1.00 11.21 H new ATOM 0 HA LEU A 61 -0.028 7.072 0.957 1.00 51.31 H new ATOM 0 HB2 LEU A 61 -2.708 5.649 1.233 1.00 2.41 H new ATOM 0 HB3 LEU A 61 -1.762 5.706 -0.241 1.00 2.41 H new ATOM 0 HG LEU A 61 -0.907 4.401 2.368 1.00 24.54 H new ATOM 0 HD11 LEU A 61 -1.131 2.287 1.117 1.00 72.21 H new ATOM 0 HD12 LEU A 61 -2.680 3.157 1.231 1.00 72.21 H new ATOM 0 HD13 LEU A 61 -1.750 3.189 -0.287 1.00 72.21 H new ATOM 0 HD21 LEU A 61 1.006 3.533 1.075 1.00 23.34 H new ATOM 0 HD22 LEU A 61 0.486 4.494 -0.330 1.00 23.34 H new ATOM 0 HD23 LEU A 61 1.016 5.311 1.160 1.00 23.34 H new ATOM 907 N ASN A 62 -3.045 8.456 1.147 1.00 73.44 N ATOM 908 CA ASN A 62 -3.841 9.584 0.648 1.00 20.24 C ATOM 909 C ASN A 62 -3.201 10.929 1.029 1.00 24.03 C ATOM 910 O ASN A 62 -3.343 11.919 0.306 1.00 55.43 O ATOM 911 CB ASN A 62 -5.287 9.518 1.163 1.00 13.31 C ATOM 912 CG ASN A 62 -6.118 8.466 0.442 1.00 41.23 C ATOM 913 OD1 ASN A 62 -6.693 8.729 -0.608 1.00 23.35 O ATOM 914 ND2 ASN A 62 -6.198 7.274 0.995 1.00 32.35 N ATOM 0 H ASN A 62 -3.505 7.898 1.866 1.00 73.44 H new ATOM 0 HA ASN A 62 -3.861 9.509 -0.439 1.00 20.24 H new ATOM 0 HB2 ASN A 62 -5.279 9.300 2.231 1.00 13.31 H new ATOM 0 HB3 ASN A 62 -5.757 10.494 1.041 1.00 13.31 H new ATOM 0 HD21 ASN A 62 -6.749 6.541 0.549 1.00 32.35 H new ATOM 0 HD22 ASN A 62 -5.709 7.084 1.869 1.00 32.35 H new ATOM 921 N ALA A 63 -2.486 10.956 2.154 1.00 51.50 N ATOM 922 CA ALA A 63 -1.757 12.159 2.577 1.00 40.02 C ATOM 923 C ALA A 63 -0.730 12.601 1.518 1.00 53.40 C ATOM 924 O ALA A 63 -0.414 13.783 1.405 1.00 44.03 O ATOM 925 CB ALA A 63 -1.076 11.916 3.918 1.00 45.52 C ATOM 0 H ALA A 63 -2.394 10.163 2.789 1.00 51.50 H new ATOM 0 HA ALA A 63 -2.479 12.968 2.689 1.00 40.02 H new ATOM 0 HB1 ALA A 63 -0.539 12.815 4.221 1.00 45.52 H new ATOM 0 HB2 ALA A 63 -1.828 11.672 4.669 1.00 45.52 H new ATOM 0 HB3 ALA A 63 -0.374 11.088 3.825 1.00 45.52 H new ATOM 931 N LEU A 64 -0.220 11.643 0.741 1.00 74.24 N ATOM 932 CA LEU A 64 0.700 11.943 -0.368 1.00 72.35 C ATOM 933 C LEU A 64 0.018 12.801 -1.449 1.00 70.13 C ATOM 934 O LEU A 64 0.666 13.594 -2.133 1.00 74.01 O ATOM 935 CB LEU A 64 1.212 10.637 -0.993 1.00 33.14 C ATOM 936 CG LEU A 64 1.988 9.707 -0.044 1.00 44.01 C ATOM 937 CD1 LEU A 64 2.307 8.384 -0.730 1.00 4.54 C ATOM 938 CD2 LEU A 64 3.269 10.377 0.450 1.00 71.34 C ATOM 0 H LEU A 64 -0.426 10.651 0.856 1.00 74.24 H new ATOM 0 HA LEU A 64 1.538 12.510 0.038 1.00 72.35 H new ATOM 0 HB2 LEU A 64 0.360 10.088 -1.394 1.00 33.14 H new ATOM 0 HB3 LEU A 64 1.856 10.886 -1.836 1.00 33.14 H new ATOM 0 HG LEU A 64 1.356 9.504 0.821 1.00 44.01 H new ATOM 0 HD11 LEU A 64 2.856 7.741 -0.042 1.00 4.54 H new ATOM 0 HD12 LEU A 64 1.379 7.893 -1.024 1.00 4.54 H new ATOM 0 HD13 LEU A 64 2.915 8.571 -1.616 1.00 4.54 H new ATOM 0 HD21 LEU A 64 3.799 9.699 1.119 1.00 71.34 H new ATOM 0 HD22 LEU A 64 3.905 10.618 -0.402 1.00 71.34 H new ATOM 0 HD23 LEU A 64 3.018 11.292 0.985 1.00 71.34 H new ATOM 950 N ALA A 65 -1.292 12.627 -1.603 1.00 60.35 N ATOM 951 CA ALA A 65 -2.067 13.371 -2.602 1.00 5.12 C ATOM 952 C ALA A 65 -2.644 14.675 -2.029 1.00 72.32 C ATOM 953 O ALA A 65 -2.632 15.715 -2.689 1.00 62.24 O ATOM 954 CB ALA A 65 -3.190 12.492 -3.141 1.00 75.32 C ATOM 0 H ALA A 65 -1.845 11.974 -1.047 1.00 60.35 H new ATOM 0 HA ALA A 65 -1.391 13.643 -3.413 1.00 5.12 H new ATOM 0 HB1 ALA A 65 -3.763 13.048 -3.883 1.00 75.32 H new ATOM 0 HB2 ALA A 65 -2.765 11.602 -3.604 1.00 75.32 H new ATOM 0 HB3 ALA A 65 -3.846 12.197 -2.322 1.00 75.32 H new