USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=14 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 180:sc= -0.757 USER MOD Set 1.2: A 45 GLN : amide:sc= 0 K(o=-0.76,f=-1.3) USER MOD Set 2.1: A 9 MET CE :methyl -169:sc= -0.0188 (180deg=-0.252) USER MOD Set 2.2: A 17 THR OG1 : rot 69:sc= 1.06 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.471 USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= 1.26 (180deg=0.979) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.97 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0117 F(o=-1.1,f=-0.012) USER MOD Single : A 16 GLN : amide:sc= -0.155 X(o=-0.15,f=-0.089) USER MOD Single : A 18 HIS : no HE2:sc= -1.81! C(o=-1.8!,f=-8.7!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 15:sc= -0.537 USER MOD Single : A 29 ASN : amide:sc= -0.581 K(o=-0.58,f=-1.4!) USER MOD Single : A 32 CYS SG : rot -37:sc= -0.463 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -147:sc= -0.0684 (180deg=-0.962) USER MOD Single : A 39 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.1) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= 0.853 K(o=0.85,f=-0.088) USER MOD Single : A 50 HIS : no HE2:sc= -1.93 K(o=-1.9,f=-2.9!) USER MOD Single : A 53 ASN : amide:sc= 0.0199 K(o=0.02,f=-9.5!) USER MOD Single : A 62 ASN : amide:sc= 1.43 K(o=1.4,f=0.22) USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -6.568 6.548 -2.738 1.00 12.35 N ATOM 74 CA PHE A 5 -6.092 5.205 -2.406 1.00 23.41 C ATOM 75 C PHE A 5 -7.153 4.425 -1.618 1.00 53.21 C ATOM 76 O PHE A 5 -7.609 4.869 -0.562 1.00 3.33 O ATOM 77 CB PHE A 5 -4.785 5.287 -1.607 1.00 65.11 C ATOM 78 CG PHE A 5 -3.666 5.948 -2.371 1.00 2.44 C ATOM 79 CD1 PHE A 5 -3.491 7.324 -2.324 1.00 23.30 C ATOM 80 CD2 PHE A 5 -2.803 5.194 -3.153 1.00 32.11 C ATOM 81 CE1 PHE A 5 -2.475 7.932 -3.035 1.00 34.02 C ATOM 82 CE2 PHE A 5 -1.788 5.800 -3.868 1.00 73.13 C ATOM 83 CZ PHE A 5 -1.625 7.169 -3.809 1.00 12.55 C ATOM 0 HA PHE A 5 -5.902 4.671 -3.337 1.00 23.41 H new ATOM 0 HB2 PHE A 5 -4.964 5.840 -0.685 1.00 65.11 H new ATOM 0 HB3 PHE A 5 -4.477 4.281 -1.321 1.00 65.11 H new ATOM 0 HD1 PHE A 5 -4.157 7.926 -1.724 1.00 23.30 H new ATOM 0 HD2 PHE A 5 -2.926 4.122 -3.203 1.00 32.11 H new ATOM 0 HE1 PHE A 5 -2.346 9.003 -2.985 1.00 34.02 H new ATOM 0 HE2 PHE A 5 -1.122 5.202 -4.473 1.00 73.13 H new ATOM 0 HZ PHE A 5 -0.832 7.643 -4.369 1.00 12.55 H new ATOM 93 N THR A 6 -7.539 3.266 -2.144 1.00 10.51 N ATOM 94 CA THR A 6 -8.552 2.406 -1.509 1.00 4.20 C ATOM 95 C THR A 6 -8.006 1.003 -1.224 1.00 42.43 C ATOM 96 O THR A 6 -6.961 0.616 -1.738 1.00 15.44 O ATOM 97 CB THR A 6 -9.818 2.266 -2.394 1.00 52.54 C ATOM 98 OG1 THR A 6 -10.721 1.301 -1.826 1.00 11.01 O ATOM 99 CG2 THR A 6 -9.453 1.846 -3.815 1.00 44.41 C ATOM 0 H THR A 6 -7.166 2.892 -3.016 1.00 10.51 H new ATOM 0 HA THR A 6 -8.815 2.892 -0.569 1.00 4.20 H new ATOM 0 HB THR A 6 -10.305 3.240 -2.433 1.00 52.54 H new ATOM 0 HG1 THR A 6 -11.516 1.224 -2.393 1.00 11.01 H new ATOM 0 HG21 THR A 6 -10.360 1.756 -4.412 1.00 44.41 H new ATOM 0 HG22 THR A 6 -8.799 2.596 -4.260 1.00 44.41 H new ATOM 0 HG23 THR A 6 -8.938 0.885 -3.790 1.00 44.41 H new ATOM 107 N LYS A 7 -8.730 0.234 -0.417 1.00 1.13 N ATOM 108 CA LYS A 7 -8.336 -1.145 -0.104 1.00 23.23 C ATOM 109 C LYS A 7 -8.343 -2.031 -1.363 1.00 32.31 C ATOM 110 O LYS A 7 -7.590 -3.001 -1.456 1.00 51.45 O ATOM 111 CB LYS A 7 -9.288 -1.748 0.936 1.00 45.31 C ATOM 112 CG LYS A 7 -10.727 -1.889 0.441 1.00 20.02 C ATOM 113 CD LYS A 7 -11.572 -2.748 1.375 1.00 64.44 C ATOM 114 CE LYS A 7 -11.675 -2.149 2.770 1.00 4.32 C ATOM 115 NZ LYS A 7 -12.487 -3.003 3.674 1.00 54.32 N ATOM 0 H LYS A 7 -9.593 0.537 0.034 1.00 1.13 H new ATOM 0 HA LYS A 7 -7.323 -1.112 0.296 1.00 23.23 H new ATOM 0 HB2 LYS A 7 -8.916 -2.730 1.230 1.00 45.31 H new ATOM 0 HB3 LYS A 7 -9.280 -1.123 1.829 1.00 45.31 H new ATOM 0 HG2 LYS A 7 -11.178 -0.901 0.351 1.00 20.02 H new ATOM 0 HG3 LYS A 7 -10.726 -2.331 -0.555 1.00 20.02 H new ATOM 0 HD2 LYS A 7 -12.572 -2.862 0.956 1.00 64.44 H new ATOM 0 HD3 LYS A 7 -11.138 -3.746 1.441 1.00 64.44 H new ATOM 0 HE2 LYS A 7 -10.676 -2.024 3.187 1.00 4.32 H new ATOM 0 HE3 LYS A 7 -12.121 -1.156 2.708 1.00 4.32 H new ATOM 0 HZ1 LYS A 7 -12.750 -2.460 4.521 1.00 54.32 H new ATOM 0 HZ2 LYS A 7 -13.348 -3.311 3.179 1.00 54.32 H new ATOM 0 HZ3 LYS A 7 -11.932 -3.836 3.955 1.00 54.32 H new ATOM 129 N ASP A 8 -9.206 -1.680 -2.319 1.00 74.42 N ATOM 130 CA ASP A 8 -9.419 -2.483 -3.528 1.00 61.34 C ATOM 131 C ASP A 8 -8.217 -2.432 -4.488 1.00 0.45 C ATOM 132 O ASP A 8 -7.887 -3.426 -5.133 1.00 43.33 O ATOM 133 CB ASP A 8 -10.693 -2.000 -4.238 1.00 25.12 C ATOM 134 CG ASP A 8 -10.990 -2.768 -5.516 1.00 14.22 C ATOM 135 OD1 ASP A 8 -11.108 -4.007 -5.456 1.00 13.24 O ATOM 136 OD2 ASP A 8 -11.133 -2.128 -6.583 1.00 15.41 O ATOM 0 H ASP A 8 -9.775 -0.835 -2.279 1.00 74.42 H new ATOM 0 HA ASP A 8 -9.532 -3.524 -3.224 1.00 61.34 H new ATOM 0 HB2 ASP A 8 -11.540 -2.096 -3.558 1.00 25.12 H new ATOM 0 HB3 ASP A 8 -10.592 -0.940 -4.473 1.00 25.12 H new ATOM 141 N MET A 9 -7.561 -1.280 -4.577 1.00 54.13 N ATOM 142 CA MET A 9 -6.430 -1.114 -5.498 1.00 61.51 C ATOM 143 C MET A 9 -5.191 -1.886 -5.014 1.00 1.40 C ATOM 144 O MET A 9 -4.969 -2.051 -3.811 1.00 31.45 O ATOM 145 CB MET A 9 -6.100 0.372 -5.683 1.00 32.23 C ATOM 146 CG MET A 9 -5.621 1.066 -4.417 1.00 43.25 C ATOM 147 SD MET A 9 -5.580 2.862 -4.577 1.00 60.42 S ATOM 148 CE MET A 9 -4.439 3.068 -5.941 1.00 51.12 C ATOM 0 H MET A 9 -7.787 -0.450 -4.029 1.00 54.13 H new ATOM 0 HA MET A 9 -6.724 -1.529 -6.462 1.00 61.51 H new ATOM 0 HB2 MET A 9 -5.332 0.469 -6.450 1.00 32.23 H new ATOM 0 HB3 MET A 9 -6.987 0.886 -6.053 1.00 32.23 H new ATOM 0 HG2 MET A 9 -6.276 0.794 -3.589 1.00 43.25 H new ATOM 0 HG3 MET A 9 -4.624 0.705 -4.166 1.00 43.25 H new ATOM 0 HE1 MET A 9 -4.163 4.119 -6.029 1.00 51.12 H new ATOM 0 HE2 MET A 9 -3.545 2.472 -5.760 1.00 51.12 H new ATOM 0 HE3 MET A 9 -4.914 2.739 -6.865 1.00 51.12 H new ATOM 158 N THR A 10 -4.387 -2.357 -5.959 1.00 33.32 N ATOM 159 CA THR A 10 -3.210 -3.171 -5.641 1.00 63.20 C ATOM 160 C THR A 10 -1.985 -2.317 -5.298 1.00 43.55 C ATOM 161 O THR A 10 -1.932 -1.125 -5.618 1.00 11.45 O ATOM 162 CB THR A 10 -2.839 -4.101 -6.817 1.00 14.10 C ATOM 163 OG1 THR A 10 -2.386 -3.326 -7.939 1.00 12.30 O ATOM 164 CG2 THR A 10 -4.036 -4.950 -7.233 1.00 64.43 C ATOM 0 H THR A 10 -4.525 -2.191 -6.956 1.00 33.32 H new ATOM 0 HA THR A 10 -3.484 -3.762 -4.767 1.00 63.20 H new ATOM 0 HB THR A 10 -2.037 -4.762 -6.487 1.00 14.10 H new ATOM 0 HG1 THR A 10 -2.152 -3.926 -8.678 1.00 12.30 H new ATOM 0 HG21 THR A 10 -3.752 -5.597 -8.063 1.00 64.43 H new ATOM 0 HG22 THR A 10 -4.359 -5.561 -6.390 1.00 64.43 H new ATOM 0 HG23 THR A 10 -4.853 -4.299 -7.544 1.00 64.43 H new ATOM 172 N PHE A 11 -0.995 -2.936 -4.649 1.00 55.53 N ATOM 173 CA PHE A 11 0.264 -2.255 -4.323 1.00 22.42 C ATOM 174 C PHE A 11 0.905 -1.630 -5.574 1.00 31.24 C ATOM 175 O PHE A 11 1.393 -0.498 -5.535 1.00 74.24 O ATOM 176 CB PHE A 11 1.246 -3.234 -3.667 1.00 31.31 C ATOM 177 CG PHE A 11 0.808 -3.726 -2.309 1.00 12.11 C ATOM 178 CD1 PHE A 11 0.968 -2.928 -1.184 1.00 2.23 C ATOM 179 CD2 PHE A 11 0.240 -4.982 -2.156 1.00 14.11 C ATOM 180 CE1 PHE A 11 0.573 -3.374 0.062 1.00 10.24 C ATOM 181 CE2 PHE A 11 -0.158 -5.433 -0.911 1.00 42.43 C ATOM 182 CZ PHE A 11 0.008 -4.628 0.199 1.00 5.20 C ATOM 0 H PHE A 11 -1.039 -3.907 -4.339 1.00 55.53 H new ATOM 0 HA PHE A 11 0.034 -1.452 -3.622 1.00 22.42 H new ATOM 0 HB2 PHE A 11 1.383 -4.091 -4.326 1.00 31.31 H new ATOM 0 HB3 PHE A 11 2.217 -2.748 -3.570 1.00 31.31 H new ATOM 0 HD1 PHE A 11 1.407 -1.946 -1.285 1.00 2.23 H new ATOM 0 HD2 PHE A 11 0.107 -5.616 -3.020 1.00 14.11 H new ATOM 0 HE1 PHE A 11 0.705 -2.743 0.929 1.00 10.24 H new ATOM 0 HE2 PHE A 11 -0.598 -6.414 -0.807 1.00 42.43 H new ATOM 0 HZ PHE A 11 -0.303 -4.978 1.172 1.00 5.20 H new ATOM 192 N ALA A 12 0.886 -2.371 -6.683 1.00 44.13 N ATOM 193 CA ALA A 12 1.424 -1.877 -7.956 1.00 52.21 C ATOM 194 C ALA A 12 0.738 -0.571 -8.383 1.00 71.24 C ATOM 195 O ALA A 12 1.404 0.410 -8.724 1.00 61.52 O ATOM 196 CB ALA A 12 1.269 -2.934 -9.043 1.00 4.45 C ATOM 0 H ALA A 12 0.504 -3.316 -6.728 1.00 44.13 H new ATOM 0 HA ALA A 12 2.484 -1.669 -7.812 1.00 52.21 H new ATOM 0 HB1 ALA A 12 1.672 -2.553 -9.981 1.00 4.45 H new ATOM 0 HB2 ALA A 12 1.810 -3.835 -8.754 1.00 4.45 H new ATOM 0 HB3 ALA A 12 0.213 -3.171 -9.172 1.00 4.45 H new ATOM 202 N GLN A 13 -0.598 -0.560 -8.349 1.00 14.42 N ATOM 203 CA GLN A 13 -1.370 0.639 -8.697 1.00 43.41 C ATOM 204 C GLN A 13 -0.991 1.826 -7.800 1.00 11.23 C ATOM 205 O GLN A 13 -0.794 2.943 -8.281 1.00 73.03 O ATOM 206 CB GLN A 13 -2.876 0.368 -8.579 1.00 32.34 C ATOM 207 CG GLN A 13 -3.399 -0.705 -9.533 1.00 3.43 C ATOM 208 CD GLN A 13 -4.904 -0.907 -9.431 1.00 20.23 C ATOM 209 OE1 GLN A 13 -5.632 0.150 -9.138 1.00 53.14 O flip ATOM 210 NE2 GLN A 13 -5.411 -2.004 -9.630 1.00 43.40 N flip ATOM 0 H GLN A 13 -1.167 -1.365 -8.085 1.00 14.42 H new ATOM 0 HA GLN A 13 -1.130 0.892 -9.730 1.00 43.41 H new ATOM 0 HB2 GLN A 13 -3.100 0.068 -7.555 1.00 32.34 H new ATOM 0 HB3 GLN A 13 -3.416 1.297 -8.764 1.00 32.34 H new ATOM 0 HG2 GLN A 13 -3.143 -0.430 -10.556 1.00 3.43 H new ATOM 0 HG3 GLN A 13 -2.896 -1.648 -9.321 1.00 3.43 H new ATOM 0 HE21 GLN A 13 -4.821 -2.805 -9.855 1.00 43.40 H new ATOM 0 HE22 GLN A 13 -6.423 -2.116 -9.571 1.00 43.40 H new ATOM 219 N ALA A 14 -0.886 1.573 -6.496 1.00 21.11 N ATOM 220 CA ALA A 14 -0.526 2.613 -5.526 1.00 40.32 C ATOM 221 C ALA A 14 0.821 3.269 -5.873 1.00 12.44 C ATOM 222 O ALA A 14 0.931 4.498 -5.921 1.00 75.41 O ATOM 223 CB ALA A 14 -0.491 2.025 -4.119 1.00 43.13 C ATOM 0 H ALA A 14 -1.045 0.654 -6.083 1.00 21.11 H new ATOM 0 HA ALA A 14 -1.288 3.392 -5.567 1.00 40.32 H new ATOM 0 HB1 ALA A 14 -0.223 2.804 -3.406 1.00 43.13 H new ATOM 0 HB2 ALA A 14 -1.473 1.625 -3.867 1.00 43.13 H new ATOM 0 HB3 ALA A 14 0.248 1.225 -4.077 1.00 43.13 H new ATOM 229 N LEU A 15 1.832 2.439 -6.137 1.00 42.01 N ATOM 230 CA LEU A 15 3.169 2.925 -6.508 1.00 44.11 C ATOM 231 C LEU A 15 3.128 3.759 -7.799 1.00 1.55 C ATOM 232 O LEU A 15 3.825 4.768 -7.926 1.00 75.33 O ATOM 233 CB LEU A 15 4.129 1.740 -6.682 1.00 10.23 C ATOM 234 CG LEU A 15 4.315 0.860 -5.432 1.00 33.01 C ATOM 235 CD1 LEU A 15 5.201 -0.343 -5.736 1.00 43.54 C ATOM 236 CD2 LEU A 15 4.888 1.676 -4.276 1.00 41.23 C ATOM 0 H LEU A 15 1.753 1.423 -6.101 1.00 42.01 H new ATOM 0 HA LEU A 15 3.526 3.568 -5.703 1.00 44.11 H new ATOM 0 HB2 LEU A 15 3.765 1.114 -7.497 1.00 10.23 H new ATOM 0 HB3 LEU A 15 5.103 2.123 -6.985 1.00 10.23 H new ATOM 0 HG LEU A 15 3.335 0.488 -5.134 1.00 33.01 H new ATOM 0 HD11 LEU A 15 5.316 -0.947 -4.836 1.00 43.54 H new ATOM 0 HD12 LEU A 15 4.742 -0.944 -6.521 1.00 43.54 H new ATOM 0 HD13 LEU A 15 6.180 0.001 -6.069 1.00 43.54 H new ATOM 0 HD21 LEU A 15 5.011 1.034 -3.404 1.00 41.23 H new ATOM 0 HD22 LEU A 15 5.856 2.086 -4.565 1.00 41.23 H new ATOM 0 HD23 LEU A 15 4.207 2.491 -4.033 1.00 41.23 H new ATOM 248 N GLN A 16 2.307 3.332 -8.761 1.00 15.45 N ATOM 249 CA GLN A 16 2.158 4.061 -10.028 1.00 51.34 C ATOM 250 C GLN A 16 1.350 5.359 -9.847 1.00 25.34 C ATOM 251 O GLN A 16 1.436 6.278 -10.664 1.00 52.43 O ATOM 252 CB GLN A 16 1.485 3.167 -11.082 1.00 11.23 C ATOM 253 CG GLN A 16 2.252 1.883 -11.389 1.00 43.04 C ATOM 254 CD GLN A 16 3.667 2.142 -11.874 1.00 74.54 C ATOM 255 OE1 GLN A 16 3.916 2.287 -13.067 1.00 3.21 O ATOM 256 NE2 GLN A 16 4.606 2.206 -10.953 1.00 15.33 N ATOM 0 H GLN A 16 1.736 2.489 -8.690 1.00 15.45 H new ATOM 0 HA GLN A 16 3.157 4.333 -10.369 1.00 51.34 H new ATOM 0 HB2 GLN A 16 0.484 2.907 -10.737 1.00 11.23 H new ATOM 0 HB3 GLN A 16 1.366 3.736 -12.004 1.00 11.23 H new ATOM 0 HG2 GLN A 16 2.288 1.264 -10.492 1.00 43.04 H new ATOM 0 HG3 GLN A 16 1.712 1.315 -12.147 1.00 43.04 H new ATOM 0 HE21 GLN A 16 4.365 2.081 -9.970 1.00 15.33 H new ATOM 0 HE22 GLN A 16 5.574 2.381 -11.223 1.00 15.33 H new ATOM 265 N THR A 17 0.561 5.428 -8.776 1.00 15.42 N ATOM 266 CA THR A 17 -0.242 6.621 -8.482 1.00 31.21 C ATOM 267 C THR A 17 0.603 7.712 -7.807 1.00 75.52 C ATOM 268 O THR A 17 0.615 8.862 -8.246 1.00 4.11 O ATOM 269 CB THR A 17 -1.462 6.289 -7.584 1.00 41.20 C ATOM 270 OG1 THR A 17 -2.300 5.313 -8.226 1.00 3.14 O ATOM 271 CG2 THR A 17 -2.291 7.536 -7.291 1.00 42.13 C ATOM 0 H THR A 17 0.458 4.674 -8.096 1.00 15.42 H new ATOM 0 HA THR A 17 -0.606 6.992 -9.440 1.00 31.21 H new ATOM 0 HB THR A 17 -1.079 5.892 -6.644 1.00 41.20 H new ATOM 0 HG1 THR A 17 -1.831 4.453 -8.263 1.00 3.14 H new ATOM 0 HG21 THR A 17 -3.138 7.269 -6.659 1.00 42.13 H new ATOM 0 HG22 THR A 17 -1.672 8.272 -6.777 1.00 42.13 H new ATOM 0 HG23 THR A 17 -2.655 7.959 -8.227 1.00 42.13 H new ATOM 279 N HIS A 18 1.294 7.355 -6.725 1.00 52.24 N ATOM 280 CA HIS A 18 2.177 8.296 -6.005 1.00 64.22 C ATOM 281 C HIS A 18 3.507 7.623 -5.609 1.00 5.21 C ATOM 282 O HIS A 18 3.513 6.639 -4.872 1.00 61.25 O ATOM 283 CB HIS A 18 1.485 8.844 -4.738 1.00 73.24 C ATOM 284 CG HIS A 18 0.583 10.028 -4.965 1.00 73.12 C ATOM 285 ND1 HIS A 18 -0.235 10.170 -6.062 1.00 33.21 N ATOM 286 CD2 HIS A 18 0.383 11.141 -4.216 1.00 24.14 C ATOM 287 CE1 HIS A 18 -0.890 11.306 -5.983 1.00 10.51 C ATOM 288 NE2 HIS A 18 -0.537 11.920 -4.875 1.00 71.33 N ATOM 0 H HIS A 18 1.265 6.419 -6.320 1.00 52.24 H new ATOM 0 HA HIS A 18 2.388 9.122 -6.684 1.00 64.22 H new ATOM 0 HB2 HIS A 18 0.900 8.043 -4.287 1.00 73.24 H new ATOM 0 HB3 HIS A 18 2.252 9.124 -4.016 1.00 73.24 H new ATOM 0 HD1 HIS A 18 -0.320 9.495 -6.822 1.00 33.21 H new ATOM 0 HD2 HIS A 18 0.859 11.372 -3.275 1.00 24.14 H new ATOM 0 HE1 HIS A 18 -1.601 11.675 -6.708 1.00 10.51 H new ATOM 297 N PRO A 19 4.656 8.157 -6.074 1.00 44.14 N ATOM 298 CA PRO A 19 5.985 7.602 -5.737 1.00 25.43 C ATOM 299 C PRO A 19 6.237 7.513 -4.217 1.00 34.30 C ATOM 300 O PRO A 19 6.899 6.591 -3.738 1.00 75.15 O ATOM 301 CB PRO A 19 6.960 8.596 -6.390 1.00 31.33 C ATOM 302 CG PRO A 19 6.172 9.238 -7.483 1.00 4.54 C ATOM 303 CD PRO A 19 4.760 9.327 -6.970 1.00 2.33 C ATOM 0 HA PRO A 19 6.093 6.577 -6.091 1.00 25.43 H new ATOM 0 HB2 PRO A 19 7.313 9.335 -5.670 1.00 31.33 H new ATOM 0 HB3 PRO A 19 7.840 8.087 -6.783 1.00 31.33 H new ATOM 0 HG2 PRO A 19 6.565 10.227 -7.720 1.00 4.54 H new ATOM 0 HG3 PRO A 19 6.219 8.648 -8.398 1.00 4.54 H new ATOM 0 HD2 PRO A 19 4.583 10.261 -6.436 1.00 2.33 H new ATOM 0 HD3 PRO A 19 4.033 9.280 -7.781 1.00 2.33 H new ATOM 311 N GLY A 20 5.701 8.480 -3.468 1.00 41.04 N ATOM 312 CA GLY A 20 5.845 8.488 -2.011 1.00 54.05 C ATOM 313 C GLY A 20 5.272 7.247 -1.323 1.00 13.31 C ATOM 314 O GLY A 20 5.638 6.933 -0.186 1.00 70.50 O ATOM 0 H GLY A 20 5.166 9.263 -3.844 1.00 41.04 H new ATOM 0 HA2 GLY A 20 6.902 8.574 -1.761 1.00 54.05 H new ATOM 0 HA3 GLY A 20 5.350 9.373 -1.612 1.00 54.05 H new ATOM 318 N VAL A 21 4.375 6.539 -2.010 1.00 70.13 N ATOM 319 CA VAL A 21 3.768 5.317 -1.470 1.00 52.23 C ATOM 320 C VAL A 21 4.828 4.246 -1.162 1.00 4.15 C ATOM 321 O VAL A 21 4.685 3.476 -0.212 1.00 12.15 O ATOM 322 CB VAL A 21 2.713 4.738 -2.448 1.00 31.12 C ATOM 323 CG1 VAL A 21 2.167 3.402 -1.950 1.00 5.24 C ATOM 324 CG2 VAL A 21 1.579 5.738 -2.659 1.00 3.21 C ATOM 0 H VAL A 21 4.051 6.790 -2.944 1.00 70.13 H new ATOM 0 HA VAL A 21 3.275 5.594 -0.538 1.00 52.23 H new ATOM 0 HB VAL A 21 3.204 4.559 -3.405 1.00 31.12 H new ATOM 0 HG11 VAL A 21 1.430 3.023 -2.658 1.00 5.24 H new ATOM 0 HG12 VAL A 21 2.984 2.686 -1.859 1.00 5.24 H new ATOM 0 HG13 VAL A 21 1.697 3.541 -0.977 1.00 5.24 H new ATOM 0 HG21 VAL A 21 0.846 5.317 -3.348 1.00 3.21 H new ATOM 0 HG22 VAL A 21 1.099 5.950 -1.704 1.00 3.21 H new ATOM 0 HG23 VAL A 21 1.981 6.661 -3.076 1.00 3.21 H new ATOM 334 N ALA A 22 5.899 4.216 -1.957 1.00 12.31 N ATOM 335 CA ALA A 22 6.990 3.253 -1.753 1.00 55.52 C ATOM 336 C ALA A 22 7.553 3.341 -0.325 1.00 40.21 C ATOM 337 O ALA A 22 7.660 2.333 0.380 1.00 61.33 O ATOM 338 CB ALA A 22 8.093 3.483 -2.781 1.00 21.11 C ATOM 0 H ALA A 22 6.037 4.845 -2.748 1.00 12.31 H new ATOM 0 HA ALA A 22 6.587 2.249 -1.888 1.00 55.52 H new ATOM 0 HB1 ALA A 22 8.896 2.764 -2.620 1.00 21.11 H new ATOM 0 HB2 ALA A 22 7.687 3.355 -3.785 1.00 21.11 H new ATOM 0 HB3 ALA A 22 8.485 4.494 -2.674 1.00 21.11 H new ATOM 344 N GLY A 23 7.892 4.559 0.100 1.00 42.12 N ATOM 345 CA GLY A 23 8.389 4.782 1.454 1.00 73.53 C ATOM 346 C GLY A 23 7.379 4.381 2.525 1.00 32.12 C ATOM 347 O GLY A 23 7.746 3.796 3.550 1.00 70.51 O ATOM 0 H GLY A 23 7.831 5.401 -0.472 1.00 42.12 H new ATOM 0 HA2 GLY A 23 9.309 4.215 1.597 1.00 73.53 H new ATOM 0 HA3 GLY A 23 8.642 5.835 1.575 1.00 73.53 H new ATOM 351 N VAL A 24 6.102 4.685 2.284 1.00 22.53 N ATOM 352 CA VAL A 24 5.024 4.318 3.210 1.00 3.35 C ATOM 353 C VAL A 24 4.945 2.794 3.394 1.00 23.34 C ATOM 354 O VAL A 24 5.032 2.285 4.513 1.00 61.04 O ATOM 355 CB VAL A 24 3.652 4.839 2.708 1.00 13.22 C ATOM 356 CG1 VAL A 24 2.547 4.537 3.716 1.00 62.30 C ATOM 357 CG2 VAL A 24 3.722 6.332 2.409 1.00 15.44 C ATOM 0 H VAL A 24 5.787 5.186 1.453 1.00 22.53 H new ATOM 0 HA VAL A 24 5.255 4.783 4.168 1.00 3.35 H new ATOM 0 HB VAL A 24 3.410 4.316 1.783 1.00 13.22 H new ATOM 0 HG11 VAL A 24 1.597 4.914 3.338 1.00 62.30 H new ATOM 0 HG12 VAL A 24 2.476 3.460 3.867 1.00 62.30 H new ATOM 0 HG13 VAL A 24 2.778 5.022 4.665 1.00 62.30 H new ATOM 0 HG21 VAL A 24 2.750 6.679 2.058 1.00 15.44 H new ATOM 0 HG22 VAL A 24 3.994 6.872 3.316 1.00 15.44 H new ATOM 0 HG23 VAL A 24 4.472 6.514 1.639 1.00 15.44 H new ATOM 367 N LEU A 25 4.808 2.072 2.283 1.00 43.12 N ATOM 368 CA LEU A 25 4.723 0.610 2.314 1.00 54.31 C ATOM 369 C LEU A 25 5.942 -0.004 3.017 1.00 61.43 C ATOM 370 O LEU A 25 5.800 -0.810 3.937 1.00 1.33 O ATOM 371 CB LEU A 25 4.605 0.051 0.889 1.00 72.42 C ATOM 372 CG LEU A 25 3.380 0.531 0.091 1.00 2.31 C ATOM 373 CD1 LEU A 25 3.351 -0.111 -1.292 1.00 70.21 C ATOM 374 CD2 LEU A 25 2.083 0.240 0.847 1.00 21.13 C ATOM 0 H LEU A 25 4.753 2.475 1.348 1.00 43.12 H new ATOM 0 HA LEU A 25 3.831 0.341 2.880 1.00 54.31 H new ATOM 0 HB2 LEU A 25 5.505 0.319 0.336 1.00 72.42 H new ATOM 0 HB3 LEU A 25 4.577 -1.037 0.945 1.00 72.42 H new ATOM 0 HG LEU A 25 3.463 1.611 -0.033 1.00 2.31 H new ATOM 0 HD11 LEU A 25 2.477 0.242 -1.839 1.00 70.21 H new ATOM 0 HD12 LEU A 25 4.255 0.160 -1.838 1.00 70.21 H new ATOM 0 HD13 LEU A 25 3.301 -1.195 -1.189 1.00 70.21 H new ATOM 0 HD21 LEU A 25 1.234 0.590 0.260 1.00 21.13 H new ATOM 0 HD22 LEU A 25 1.992 -0.833 1.014 1.00 21.13 H new ATOM 0 HD23 LEU A 25 2.098 0.756 1.807 1.00 21.13 H new ATOM 386 N ARG A 26 7.140 0.402 2.597 1.00 43.12 N ATOM 387 CA ARG A 26 8.380 -0.128 3.176 1.00 15.13 C ATOM 388 C ARG A 26 8.491 0.190 4.682 1.00 1.43 C ATOM 389 O ARG A 26 9.052 -0.595 5.448 1.00 34.43 O ATOM 390 CB ARG A 26 9.598 0.420 2.414 1.00 3.00 C ATOM 391 CG ARG A 26 9.626 0.029 0.933 1.00 20.02 C ATOM 392 CD ARG A 26 10.875 0.550 0.228 1.00 60.44 C ATOM 393 NE ARG A 26 12.094 0.013 0.824 1.00 43.43 N ATOM 394 CZ ARG A 26 13.300 0.377 0.491 1.00 74.30 C ATOM 395 NH1 ARG A 26 13.493 1.254 -0.441 1.00 60.14 N ATOM 396 NH2 ARG A 26 14.315 -0.156 1.086 1.00 32.01 N ATOM 0 H ARG A 26 7.281 1.094 1.861 1.00 43.12 H new ATOM 0 HA ARG A 26 8.358 -1.213 3.075 1.00 15.13 H new ATOM 0 HB2 ARG A 26 9.606 1.507 2.494 1.00 3.00 H new ATOM 0 HB3 ARG A 26 10.508 0.058 2.893 1.00 3.00 H new ATOM 0 HG2 ARG A 26 9.586 -1.057 0.844 1.00 20.02 H new ATOM 0 HG3 ARG A 26 8.739 0.423 0.437 1.00 20.02 H new ATOM 0 HD2 ARG A 26 10.836 0.280 -0.827 1.00 60.44 H new ATOM 0 HD3 ARG A 26 10.894 1.639 0.278 1.00 60.44 H new ATOM 0 HE ARG A 26 11.995 -0.696 1.551 1.00 43.43 H new ATOM 0 HH11 ARG A 26 12.696 1.669 -0.924 1.00 60.14 H new ATOM 0 HH12 ARG A 26 14.442 1.531 -0.692 1.00 60.14 H new ATOM 0 HH21 ARG A 26 14.170 -0.858 1.812 1.00 32.01 H new ATOM 0 HH22 ARG A 26 15.262 0.125 0.830 1.00 32.01 H new ATOM 410 N SER A 27 7.946 1.334 5.102 1.00 32.01 N ATOM 411 CA SER A 27 7.928 1.708 6.527 1.00 51.22 C ATOM 412 C SER A 27 7.105 0.708 7.353 1.00 13.34 C ATOM 413 O SER A 27 7.465 0.361 8.480 1.00 72.04 O ATOM 414 CB SER A 27 7.355 3.123 6.712 1.00 41.42 C ATOM 415 OG SER A 27 7.301 3.491 8.084 1.00 23.22 O ATOM 0 H SER A 27 7.512 2.018 4.482 1.00 32.01 H new ATOM 0 HA SER A 27 8.958 1.690 6.882 1.00 51.22 H new ATOM 0 HB2 SER A 27 7.970 3.839 6.167 1.00 41.42 H new ATOM 0 HB3 SER A 27 6.354 3.170 6.283 1.00 41.42 H new ATOM 0 HG SER A 27 6.934 4.396 8.166 1.00 23.22 H new ATOM 421 N TYR A 28 6.001 0.234 6.773 1.00 22.25 N ATOM 422 CA TYR A 28 5.123 -0.746 7.429 1.00 22.11 C ATOM 423 C TYR A 28 5.540 -2.199 7.115 1.00 22.44 C ATOM 424 O TYR A 28 4.805 -3.141 7.417 1.00 65.32 O ATOM 425 CB TYR A 28 3.666 -0.517 6.995 1.00 12.43 C ATOM 426 CG TYR A 28 3.040 0.759 7.541 1.00 23.20 C ATOM 427 CD1 TYR A 28 3.442 2.010 7.086 1.00 40.25 C ATOM 428 CD2 TYR A 28 2.039 0.705 8.508 1.00 42.33 C ATOM 429 CE1 TYR A 28 2.873 3.167 7.580 1.00 72.13 C ATOM 430 CE2 TYR A 28 1.464 1.859 9.006 1.00 3.44 C ATOM 431 CZ TYR A 28 1.883 3.087 8.537 1.00 0.11 C ATOM 432 OH TYR A 28 1.316 4.241 9.035 1.00 54.23 O ATOM 0 H TYR A 28 5.689 0.514 5.843 1.00 22.25 H new ATOM 0 HA TYR A 28 5.216 -0.601 8.505 1.00 22.11 H new ATOM 0 HB2 TYR A 28 3.624 -0.491 5.906 1.00 12.43 H new ATOM 0 HB3 TYR A 28 3.066 -1.368 7.317 1.00 12.43 H new ATOM 0 HD1 TYR A 28 4.213 2.078 6.333 1.00 40.25 H new ATOM 0 HD2 TYR A 28 1.707 -0.255 8.875 1.00 42.33 H new ATOM 0 HE1 TYR A 28 3.202 4.130 7.219 1.00 72.13 H new ATOM 0 HE2 TYR A 28 0.691 1.800 9.758 1.00 3.44 H new ATOM 0 HH TYR A 28 1.544 4.995 8.453 1.00 54.23 H new ATOM 442 N ASN A 29 6.727 -2.370 6.525 1.00 41.11 N ATOM 443 CA ASN A 29 7.242 -3.697 6.134 1.00 43.24 C ATOM 444 C ASN A 29 6.348 -4.341 5.052 1.00 73.13 C ATOM 445 O ASN A 29 5.988 -5.517 5.127 1.00 40.43 O ATOM 446 CB ASN A 29 7.376 -4.621 7.363 1.00 1.40 C ATOM 447 CG ASN A 29 8.231 -5.855 7.092 1.00 32.23 C ATOM 448 OD1 ASN A 29 8.292 -6.363 5.976 1.00 64.41 O ATOM 449 ND2 ASN A 29 8.906 -6.347 8.108 1.00 33.41 N ATOM 0 H ASN A 29 7.359 -1.601 6.304 1.00 41.11 H new ATOM 0 HA ASN A 29 8.236 -3.559 5.708 1.00 43.24 H new ATOM 0 HB2 ASN A 29 7.812 -4.058 8.188 1.00 1.40 H new ATOM 0 HB3 ASN A 29 6.383 -4.937 7.683 1.00 1.40 H new ATOM 0 HD21 ASN A 29 9.497 -7.168 7.978 1.00 33.41 H new ATOM 0 HD22 ASN A 29 8.839 -5.907 9.026 1.00 33.41 H new ATOM 456 N LEU A 30 5.995 -3.549 4.044 1.00 30.44 N ATOM 457 CA LEU A 30 5.242 -4.035 2.884 1.00 61.44 C ATOM 458 C LEU A 30 6.115 -3.994 1.615 1.00 65.14 C ATOM 459 O LEU A 30 5.620 -4.142 0.503 1.00 51.21 O ATOM 460 CB LEU A 30 3.980 -3.178 2.677 1.00 72.15 C ATOM 461 CG LEU A 30 2.964 -3.197 3.832 1.00 33.21 C ATOM 462 CD1 LEU A 30 1.854 -2.178 3.592 1.00 63.35 C ATOM 463 CD2 LEU A 30 2.374 -4.594 4.004 1.00 34.21 C ATOM 0 H LEU A 30 6.220 -2.555 4.005 1.00 30.44 H new ATOM 0 HA LEU A 30 4.948 -5.068 3.072 1.00 61.44 H new ATOM 0 HB2 LEU A 30 4.288 -2.147 2.505 1.00 72.15 H new ATOM 0 HB3 LEU A 30 3.478 -3.516 1.770 1.00 72.15 H new ATOM 0 HG LEU A 30 3.487 -2.926 4.749 1.00 33.21 H new ATOM 0 HD11 LEU A 30 1.147 -2.208 4.421 1.00 63.35 H new ATOM 0 HD12 LEU A 30 2.286 -1.180 3.520 1.00 63.35 H new ATOM 0 HD13 LEU A 30 1.335 -2.417 2.664 1.00 63.35 H new ATOM 0 HD21 LEU A 30 1.658 -4.588 4.825 1.00 34.21 H new ATOM 0 HD22 LEU A 30 1.869 -4.892 3.085 1.00 34.21 H new ATOM 0 HD23 LEU A 30 3.173 -5.302 4.225 1.00 34.21 H new ATOM 475 N GLY A 31 7.424 -3.810 1.797 1.00 22.24 N ATOM 476 CA GLY A 31 8.334 -3.665 0.663 1.00 53.41 C ATOM 477 C GLY A 31 8.608 -4.975 -0.073 1.00 23.34 C ATOM 478 O GLY A 31 8.914 -4.972 -1.268 1.00 73.21 O ATOM 0 H GLY A 31 7.873 -3.758 2.711 1.00 22.24 H new ATOM 0 HA2 GLY A 31 7.914 -2.945 -0.039 1.00 53.41 H new ATOM 0 HA3 GLY A 31 9.279 -3.252 1.017 1.00 53.41 H new ATOM 482 N CYS A 32 8.488 -6.096 0.638 1.00 13.32 N ATOM 483 CA CYS A 32 8.745 -7.425 0.057 1.00 54.13 C ATOM 484 C CYS A 32 7.767 -7.770 -1.080 1.00 4.21 C ATOM 485 O CYS A 32 7.964 -8.752 -1.800 1.00 53.11 O ATOM 486 CB CYS A 32 8.680 -8.509 1.140 1.00 71.11 C ATOM 487 SG CYS A 32 9.032 -10.176 0.528 1.00 65.13 S ATOM 0 H CYS A 32 8.214 -6.116 1.620 1.00 13.32 H new ATOM 0 HA CYS A 32 9.748 -7.391 -0.369 1.00 54.13 H new ATOM 0 HB2 CYS A 32 9.391 -8.264 1.929 1.00 71.11 H new ATOM 0 HB3 CYS A 32 7.688 -8.500 1.591 1.00 71.11 H new ATOM 0 HG CYS A 32 8.524 -10.318 -0.660 1.00 65.13 H new ATOM 493 N ILE A 33 6.722 -6.954 -1.250 1.00 31.21 N ATOM 494 CA ILE A 33 5.736 -7.155 -2.325 1.00 15.15 C ATOM 495 C ILE A 33 6.410 -7.393 -3.688 1.00 45.40 C ATOM 496 O ILE A 33 5.937 -8.197 -4.491 1.00 43.53 O ATOM 497 CB ILE A 33 4.768 -5.949 -2.443 1.00 21.04 C ATOM 498 CG1 ILE A 33 5.562 -4.639 -2.607 1.00 41.35 C ATOM 499 CG2 ILE A 33 3.839 -5.888 -1.230 1.00 60.25 C ATOM 500 CD1 ILE A 33 4.698 -3.402 -2.751 1.00 23.12 C ATOM 0 H ILE A 33 6.534 -6.145 -0.657 1.00 31.21 H new ATOM 0 HA ILE A 33 5.169 -8.046 -2.053 1.00 15.15 H new ATOM 0 HB ILE A 33 4.149 -6.080 -3.331 1.00 21.04 H new ATOM 0 HG12 ILE A 33 6.216 -4.513 -1.744 1.00 41.35 H new ATOM 0 HG13 ILE A 33 6.204 -4.724 -3.484 1.00 41.35 H new ATOM 0 HG21 ILE A 33 3.167 -5.036 -1.329 1.00 60.25 H new ATOM 0 HG22 ILE A 33 3.255 -6.806 -1.173 1.00 60.25 H new ATOM 0 HG23 ILE A 33 4.432 -5.778 -0.322 1.00 60.25 H new ATOM 0 HD11 ILE A 33 5.335 -2.524 -2.862 1.00 23.12 H new ATOM 0 HD12 ILE A 33 4.063 -3.502 -3.631 1.00 23.12 H new ATOM 0 HD13 ILE A 33 4.074 -3.288 -1.864 1.00 23.12 H new ATOM 512 N GLY A 34 7.512 -6.691 -3.938 1.00 34.44 N ATOM 513 CA GLY A 34 8.267 -6.892 -5.171 1.00 51.54 C ATOM 514 C GLY A 34 8.947 -8.257 -5.231 1.00 2.33 C ATOM 515 O GLY A 34 8.934 -8.922 -6.267 1.00 64.41 O ATOM 0 H GLY A 34 7.899 -5.986 -3.311 1.00 34.44 H new ATOM 0 HA2 GLY A 34 7.596 -6.787 -6.024 1.00 51.54 H new ATOM 0 HA3 GLY A 34 9.022 -6.111 -5.261 1.00 51.54 H new ATOM 519 N CYS A 35 9.523 -8.684 -4.105 1.00 31.13 N ATOM 520 CA CYS A 35 10.233 -9.970 -4.026 1.00 52.13 C ATOM 521 C CYS A 35 9.280 -11.159 -4.215 1.00 24.45 C ATOM 522 O CYS A 35 9.521 -12.034 -5.050 1.00 72.34 O ATOM 523 CB CYS A 35 10.960 -10.095 -2.679 1.00 2.04 C ATOM 524 SG CYS A 35 12.168 -8.784 -2.370 1.00 74.45 S ATOM 0 H CYS A 35 9.513 -8.159 -3.231 1.00 31.13 H new ATOM 0 HA CYS A 35 10.962 -9.991 -4.836 1.00 52.13 H new ATOM 0 HB2 CYS A 35 10.221 -10.091 -1.877 1.00 2.04 H new ATOM 0 HB3 CYS A 35 11.467 -11.059 -2.640 1.00 2.04 H new ATOM 0 HG CYS A 35 12.727 -8.973 -1.211 1.00 74.45 H new ATOM 530 N MET A 36 8.197 -11.183 -3.439 1.00 62.44 N ATOM 531 CA MET A 36 7.209 -12.270 -3.520 1.00 3.52 C ATOM 532 C MET A 36 6.304 -12.133 -4.760 1.00 50.42 C ATOM 533 O MET A 36 5.561 -13.055 -5.100 1.00 4.22 O ATOM 534 CB MET A 36 6.360 -12.311 -2.237 1.00 72.11 C ATOM 535 CG MET A 36 5.587 -11.028 -1.961 1.00 45.21 C ATOM 536 SD MET A 36 4.659 -11.087 -0.414 1.00 12.34 S ATOM 537 CE MET A 36 3.519 -12.433 -0.736 1.00 14.13 C ATOM 0 H MET A 36 7.977 -10.466 -2.747 1.00 62.44 H new ATOM 0 HA MET A 36 7.756 -13.208 -3.619 1.00 3.52 H new ATOM 0 HB2 MET A 36 5.655 -13.139 -2.307 1.00 72.11 H new ATOM 0 HB3 MET A 36 7.012 -12.519 -1.389 1.00 72.11 H new ATOM 0 HG2 MET A 36 6.283 -10.190 -1.930 1.00 45.21 H new ATOM 0 HG3 MET A 36 4.899 -10.840 -2.785 1.00 45.21 H new ATOM 0 HE1 MET A 36 2.575 -12.241 -0.225 1.00 14.13 H new ATOM 0 HE2 MET A 36 3.342 -12.511 -1.809 1.00 14.13 H new ATOM 0 HE3 MET A 36 3.946 -13.367 -0.370 1.00 14.13 H new ATOM 547 N GLY A 37 6.383 -10.989 -5.438 1.00 14.32 N ATOM 548 CA GLY A 37 5.563 -10.756 -6.626 1.00 73.11 C ATOM 549 C GLY A 37 4.104 -10.455 -6.299 1.00 3.04 C ATOM 550 O GLY A 37 3.207 -10.759 -7.082 1.00 51.24 O ATOM 0 H GLY A 37 7.000 -10.216 -5.189 1.00 14.32 H new ATOM 0 HA2 GLY A 37 5.981 -9.923 -7.191 1.00 73.11 H new ATOM 0 HA3 GLY A 37 5.611 -11.634 -7.270 1.00 73.11 H new ATOM 554 N ALA A 38 3.873 -9.834 -5.145 1.00 23.32 N ATOM 555 CA ALA A 38 2.516 -9.494 -4.691 1.00 15.54 C ATOM 556 C ALA A 38 2.048 -8.141 -5.252 1.00 33.30 C ATOM 557 O ALA A 38 1.267 -7.430 -4.624 1.00 32.14 O ATOM 558 CB ALA A 38 2.466 -9.481 -3.165 1.00 21.03 C ATOM 0 H ALA A 38 4.610 -9.552 -4.499 1.00 23.32 H new ATOM 0 HA ALA A 38 1.836 -10.257 -5.069 1.00 15.54 H new ATOM 0 HB1 ALA A 38 1.458 -9.228 -2.836 1.00 21.03 H new ATOM 0 HB2 ALA A 38 2.736 -10.466 -2.784 1.00 21.03 H new ATOM 0 HB3 ALA A 38 3.168 -8.739 -2.784 1.00 21.03 H new ATOM 564 N GLN A 39 2.508 -7.800 -6.453 1.00 22.22 N ATOM 565 CA GLN A 39 2.139 -6.530 -7.092 1.00 73.21 C ATOM 566 C GLN A 39 0.628 -6.449 -7.370 1.00 11.21 C ATOM 567 O GLN A 39 0.028 -5.377 -7.276 1.00 63.13 O ATOM 568 CB GLN A 39 2.931 -6.339 -8.393 1.00 61.44 C ATOM 569 CG GLN A 39 4.439 -6.200 -8.186 1.00 43.30 C ATOM 570 CD GLN A 39 4.811 -5.002 -7.322 1.00 53.43 C ATOM 571 OE1 GLN A 39 4.997 -3.895 -7.813 1.00 2.33 O ATOM 572 NE2 GLN A 39 4.929 -5.217 -6.027 1.00 34.34 N ATOM 0 H GLN A 39 3.137 -8.382 -7.007 1.00 22.22 H new ATOM 0 HA GLN A 39 2.390 -5.727 -6.399 1.00 73.21 H new ATOM 0 HB2 GLN A 39 2.741 -7.188 -9.050 1.00 61.44 H new ATOM 0 HB3 GLN A 39 2.561 -5.451 -8.905 1.00 61.44 H new ATOM 0 HG2 GLN A 39 4.822 -7.109 -7.722 1.00 43.30 H new ATOM 0 HG3 GLN A 39 4.927 -6.107 -9.156 1.00 43.30 H new ATOM 0 HE21 GLN A 39 4.768 -6.150 -5.648 1.00 34.34 H new ATOM 0 HE22 GLN A 39 5.182 -4.450 -5.404 1.00 34.34 H new ATOM 581 N ASN A 40 0.021 -7.588 -7.696 1.00 21.11 N ATOM 582 CA ASN A 40 -1.422 -7.653 -7.976 1.00 54.44 C ATOM 583 C ASN A 40 -2.241 -7.931 -6.703 1.00 12.33 C ATOM 584 O ASN A 40 -3.431 -8.255 -6.771 1.00 15.20 O ATOM 585 CB ASN A 40 -1.705 -8.729 -9.031 1.00 72.13 C ATOM 586 CG ASN A 40 -1.010 -8.441 -10.346 1.00 64.55 C ATOM 587 OD1 ASN A 40 -1.549 -7.757 -11.213 1.00 13.24 O ATOM 588 ND2 ASN A 40 0.195 -8.948 -10.506 1.00 43.23 N ATOM 0 H ASN A 40 0.503 -8.484 -7.774 1.00 21.11 H new ATOM 0 HA ASN A 40 -1.729 -6.679 -8.359 1.00 54.44 H new ATOM 0 HB2 ASN A 40 -1.379 -9.699 -8.655 1.00 72.13 H new ATOM 0 HB3 ASN A 40 -2.780 -8.797 -9.198 1.00 72.13 H new ATOM 0 HD21 ASN A 40 0.710 -8.777 -11.370 1.00 43.23 H new ATOM 0 HD22 ASN A 40 0.614 -9.512 -9.766 1.00 43.23 H new ATOM 595 N GLU A 41 -1.606 -7.796 -5.545 1.00 43.33 N ATOM 596 CA GLU A 41 -2.293 -7.962 -4.262 1.00 54.40 C ATOM 597 C GLU A 41 -2.840 -6.613 -3.770 1.00 23.32 C ATOM 598 O GLU A 41 -2.148 -5.594 -3.831 1.00 23.21 O ATOM 599 CB GLU A 41 -1.334 -8.580 -3.233 1.00 12.32 C ATOM 600 CG GLU A 41 -1.957 -8.841 -1.865 1.00 1.31 C ATOM 601 CD GLU A 41 -1.109 -9.773 -1.008 1.00 1.04 C ATOM 602 OE1 GLU A 41 -1.261 -11.009 -1.148 1.00 14.54 O ATOM 603 OE2 GLU A 41 -0.289 -9.284 -0.202 1.00 32.21 O ATOM 0 H GLU A 41 -0.614 -7.572 -5.464 1.00 43.33 H new ATOM 0 HA GLU A 41 -3.138 -8.637 -4.393 1.00 54.40 H new ATOM 0 HB2 GLU A 41 -0.952 -9.521 -3.630 1.00 12.32 H new ATOM 0 HB3 GLU A 41 -0.478 -7.916 -3.108 1.00 12.32 H new ATOM 0 HG2 GLU A 41 -2.091 -7.893 -1.343 1.00 1.31 H new ATOM 0 HG3 GLU A 41 -2.948 -9.275 -1.997 1.00 1.31 H new ATOM 610 N SER A 42 -4.094 -6.600 -3.313 1.00 42.00 N ATOM 611 CA SER A 42 -4.737 -5.359 -2.858 1.00 24.03 C ATOM 612 C SER A 42 -4.186 -4.908 -1.501 1.00 1.32 C ATOM 613 O SER A 42 -3.703 -5.722 -0.707 1.00 55.31 O ATOM 614 CB SER A 42 -6.263 -5.526 -2.773 1.00 55.45 C ATOM 615 OG SER A 42 -6.638 -6.406 -1.725 1.00 22.13 O ATOM 0 H SER A 42 -4.685 -7.429 -3.247 1.00 42.00 H new ATOM 0 HA SER A 42 -4.509 -4.590 -3.595 1.00 24.03 H new ATOM 0 HB2 SER A 42 -6.727 -4.553 -2.614 1.00 55.45 H new ATOM 0 HB3 SER A 42 -6.640 -5.908 -3.721 1.00 55.45 H new ATOM 0 HG SER A 42 -7.614 -6.487 -1.700 1.00 22.13 H new ATOM 621 N LEU A 43 -4.272 -3.604 -1.239 1.00 43.54 N ATOM 622 CA LEU A 43 -3.709 -3.012 -0.017 1.00 54.13 C ATOM 623 C LEU A 43 -4.228 -3.698 1.261 1.00 40.34 C ATOM 624 O LEU A 43 -3.466 -3.931 2.200 1.00 21.22 O ATOM 625 CB LEU A 43 -4.019 -1.507 0.026 1.00 42.15 C ATOM 626 CG LEU A 43 -3.472 -0.689 -1.160 1.00 61.04 C ATOM 627 CD1 LEU A 43 -3.839 0.787 -1.019 1.00 42.51 C ATOM 628 CD2 LEU A 43 -1.957 -0.858 -1.282 1.00 31.12 C ATOM 0 H LEU A 43 -4.727 -2.932 -1.857 1.00 43.54 H new ATOM 0 HA LEU A 43 -2.630 -3.165 -0.048 1.00 54.13 H new ATOM 0 HB2 LEU A 43 -5.100 -1.376 0.068 1.00 42.15 H new ATOM 0 HB3 LEU A 43 -3.612 -1.095 0.949 1.00 42.15 H new ATOM 0 HG LEU A 43 -3.933 -1.068 -2.072 1.00 61.04 H new ATOM 0 HD11 LEU A 43 -3.442 1.343 -1.868 1.00 42.51 H new ATOM 0 HD12 LEU A 43 -4.924 0.891 -0.992 1.00 42.51 H new ATOM 0 HD13 LEU A 43 -3.414 1.181 -0.096 1.00 42.51 H new ATOM 0 HD21 LEU A 43 -1.592 -0.272 -2.126 1.00 31.12 H new ATOM 0 HD22 LEU A 43 -1.477 -0.513 -0.366 1.00 31.12 H new ATOM 0 HD23 LEU A 43 -1.720 -1.910 -1.441 1.00 31.12 H new ATOM 640 N GLU A 44 -5.519 -4.031 1.290 1.00 75.54 N ATOM 641 CA GLU A 44 -6.119 -4.676 2.467 1.00 21.33 C ATOM 642 C GLU A 44 -5.559 -6.090 2.691 1.00 51.24 C ATOM 643 O GLU A 44 -5.209 -6.454 3.817 1.00 22.34 O ATOM 644 CB GLU A 44 -7.651 -4.725 2.344 1.00 20.14 C ATOM 645 CG GLU A 44 -8.342 -5.393 3.533 1.00 21.35 C ATOM 646 CD GLU A 44 -9.860 -5.349 3.439 1.00 53.02 C ATOM 647 OE1 GLU A 44 -10.412 -5.875 2.454 1.00 3.52 O ATOM 648 OE2 GLU A 44 -10.509 -4.785 4.353 1.00 23.54 O ATOM 0 H GLU A 44 -6.168 -3.868 0.520 1.00 75.54 H new ATOM 0 HA GLU A 44 -5.855 -4.071 3.334 1.00 21.33 H new ATOM 0 HB2 GLU A 44 -8.031 -3.709 2.238 1.00 20.14 H new ATOM 0 HB3 GLU A 44 -7.917 -5.261 1.433 1.00 20.14 H new ATOM 0 HG2 GLU A 44 -8.017 -6.431 3.599 1.00 21.35 H new ATOM 0 HG3 GLU A 44 -8.026 -4.902 4.453 1.00 21.35 H new ATOM 655 N GLN A 45 -5.468 -6.880 1.620 1.00 32.32 N ATOM 656 CA GLN A 45 -4.930 -8.245 1.710 1.00 63.52 C ATOM 657 C GLN A 45 -3.521 -8.250 2.329 1.00 42.02 C ATOM 658 O GLN A 45 -3.253 -8.975 3.291 1.00 13.44 O ATOM 659 CB GLN A 45 -4.908 -8.903 0.321 1.00 53.51 C ATOM 660 CG GLN A 45 -6.293 -9.136 -0.275 1.00 42.30 C ATOM 661 CD GLN A 45 -6.246 -9.749 -1.669 1.00 61.42 C ATOM 662 OE1 GLN A 45 -5.329 -10.488 -2.011 1.00 44.01 O ATOM 663 NE2 GLN A 45 -7.237 -9.446 -2.483 1.00 74.51 N ATOM 0 H GLN A 45 -5.758 -6.603 0.682 1.00 32.32 H new ATOM 0 HA GLN A 45 -5.585 -8.822 2.363 1.00 63.52 H new ATOM 0 HB2 GLN A 45 -4.332 -8.275 -0.359 1.00 53.51 H new ATOM 0 HB3 GLN A 45 -4.388 -9.858 0.391 1.00 53.51 H new ATOM 0 HG2 GLN A 45 -6.861 -9.792 0.385 1.00 42.30 H new ATOM 0 HG3 GLN A 45 -6.828 -8.187 -0.319 1.00 42.30 H new ATOM 0 HE21 GLN A 45 -7.985 -8.828 -2.168 1.00 74.51 H new ATOM 0 HE22 GLN A 45 -7.256 -9.829 -3.428 1.00 74.51 H new ATOM 672 N GLY A 46 -2.634 -7.419 1.785 1.00 23.01 N ATOM 673 CA GLY A 46 -1.287 -7.295 2.334 1.00 34.45 C ATOM 674 C GLY A 46 -1.267 -6.742 3.759 1.00 14.20 C ATOM 675 O GLY A 46 -0.458 -7.168 4.588 1.00 34.10 O ATOM 0 H GLY A 46 -2.821 -6.829 0.975 1.00 23.01 H new ATOM 0 HA2 GLY A 46 -0.806 -8.273 2.324 1.00 34.45 H new ATOM 0 HA3 GLY A 46 -0.697 -6.643 1.690 1.00 34.45 H new ATOM 679 N ALA A 47 -2.155 -5.791 4.048 1.00 62.41 N ATOM 680 CA ALA A 47 -2.242 -5.197 5.387 1.00 63.05 C ATOM 681 C ALA A 47 -2.453 -6.272 6.466 1.00 52.42 C ATOM 682 O ALA A 47 -1.620 -6.442 7.355 1.00 5.41 O ATOM 683 CB ALA A 47 -3.362 -4.160 5.437 1.00 44.32 C ATOM 0 H ALA A 47 -2.824 -5.414 3.376 1.00 62.41 H new ATOM 0 HA ALA A 47 -1.294 -4.701 5.595 1.00 63.05 H new ATOM 0 HB1 ALA A 47 -3.414 -3.728 6.437 1.00 44.32 H new ATOM 0 HB2 ALA A 47 -3.161 -3.372 4.711 1.00 44.32 H new ATOM 0 HB3 ALA A 47 -4.312 -4.639 5.199 1.00 44.32 H new ATOM 689 N ASN A 48 -3.553 -7.020 6.360 1.00 2.13 N ATOM 690 CA ASN A 48 -3.865 -8.089 7.327 1.00 35.31 C ATOM 691 C ASN A 48 -2.761 -9.158 7.364 1.00 62.11 C ATOM 692 O ASN A 48 -2.393 -9.652 8.431 1.00 51.20 O ATOM 693 CB ASN A 48 -5.211 -8.743 6.992 1.00 15.22 C ATOM 694 CG ASN A 48 -6.366 -7.762 7.070 1.00 54.21 C ATOM 695 OD1 ASN A 48 -6.953 -7.554 8.126 1.00 31.44 O ATOM 696 ND2 ASN A 48 -6.712 -7.158 5.954 1.00 65.50 N ATOM 0 H ASN A 48 -4.245 -6.910 5.618 1.00 2.13 H new ATOM 0 HA ASN A 48 -3.925 -7.628 8.313 1.00 35.31 H new ATOM 0 HB2 ASN A 48 -5.166 -9.168 5.989 1.00 15.22 H new ATOM 0 HB3 ASN A 48 -5.392 -9.569 7.680 1.00 15.22 H new ATOM 0 HD21 ASN A 48 -7.488 -6.496 5.952 1.00 65.50 H new ATOM 0 HD22 ASN A 48 -6.204 -7.352 5.091 1.00 65.50 H new ATOM 703 N ALA A 49 -2.223 -9.493 6.192 1.00 2.23 N ATOM 704 CA ALA A 49 -1.148 -10.487 6.080 1.00 24.15 C ATOM 705 C ALA A 49 0.105 -10.084 6.883 1.00 0.31 C ATOM 706 O ALA A 49 0.848 -10.939 7.362 1.00 20.22 O ATOM 707 CB ALA A 49 -0.789 -10.694 4.615 1.00 51.45 C ATOM 0 H ALA A 49 -2.513 -9.090 5.301 1.00 2.23 H new ATOM 0 HA ALA A 49 -1.516 -11.421 6.505 1.00 24.15 H new ATOM 0 HB1 ALA A 49 0.009 -11.432 4.537 1.00 51.45 H new ATOM 0 HB2 ALA A 49 -1.665 -11.048 4.072 1.00 51.45 H new ATOM 0 HB3 ALA A 49 -0.453 -9.750 4.186 1.00 51.45 H new ATOM 713 N HIS A 50 0.338 -8.777 7.018 1.00 31.52 N ATOM 714 CA HIS A 50 1.498 -8.262 7.768 1.00 34.42 C ATOM 715 C HIS A 50 1.103 -7.761 9.174 1.00 21.01 C ATOM 716 O HIS A 50 1.938 -7.222 9.906 1.00 41.20 O ATOM 717 CB HIS A 50 2.176 -7.136 6.976 1.00 45.42 C ATOM 718 CG HIS A 50 2.778 -7.586 5.675 1.00 15.45 C ATOM 719 ND1 HIS A 50 4.110 -7.416 5.363 1.00 72.10 N ATOM 720 CD2 HIS A 50 2.221 -8.176 4.588 1.00 1.41 C ATOM 721 CE1 HIS A 50 4.342 -7.876 4.151 1.00 25.21 C ATOM 722 NE2 HIS A 50 3.215 -8.342 3.658 1.00 24.42 N ATOM 0 H HIS A 50 -0.258 -8.051 6.620 1.00 31.52 H new ATOM 0 HA HIS A 50 2.198 -9.087 7.901 1.00 34.42 H new ATOM 0 HB2 HIS A 50 1.444 -6.354 6.775 1.00 45.42 H new ATOM 0 HB3 HIS A 50 2.957 -6.691 7.592 1.00 45.42 H new ATOM 0 HD1 HIS A 50 4.809 -6.998 5.977 1.00 72.10 H new ATOM 0 HD2 HIS A 50 1.186 -8.462 4.476 1.00 1.41 H new ATOM 0 HE1 HIS A 50 5.297 -7.871 3.647 1.00 25.21 H new ATOM 731 N GLY A 51 -0.164 -7.947 9.545 1.00 64.12 N ATOM 732 CA GLY A 51 -0.638 -7.534 10.868 1.00 33.31 C ATOM 733 C GLY A 51 -0.915 -6.034 10.983 1.00 1.52 C ATOM 734 O GLY A 51 -0.756 -5.444 12.054 1.00 75.33 O ATOM 0 H GLY A 51 -0.876 -8.377 8.955 1.00 64.12 H new ATOM 0 HA2 GLY A 51 -1.550 -8.082 11.104 1.00 33.31 H new ATOM 0 HA3 GLY A 51 0.105 -7.815 11.614 1.00 33.31 H new ATOM 738 N LEU A 52 -1.358 -5.427 9.889 1.00 20.43 N ATOM 739 CA LEU A 52 -1.590 -3.977 9.825 1.00 35.35 C ATOM 740 C LEU A 52 -3.067 -3.651 9.548 1.00 51.23 C ATOM 741 O LEU A 52 -3.834 -4.512 9.111 1.00 12.34 O ATOM 742 CB LEU A 52 -0.723 -3.376 8.711 1.00 14.35 C ATOM 743 CG LEU A 52 0.778 -3.690 8.805 1.00 53.51 C ATOM 744 CD1 LEU A 52 1.492 -3.277 7.522 1.00 75.41 C ATOM 745 CD2 LEU A 52 1.399 -3.004 10.021 1.00 43.04 C ATOM 0 H LEU A 52 -1.568 -5.918 9.020 1.00 20.43 H new ATOM 0 HA LEU A 52 -1.324 -3.548 10.791 1.00 35.35 H new ATOM 0 HB2 LEU A 52 -1.093 -3.736 7.751 1.00 14.35 H new ATOM 0 HB3 LEU A 52 -0.852 -2.294 8.717 1.00 14.35 H new ATOM 0 HG LEU A 52 0.897 -4.766 8.929 1.00 53.51 H new ATOM 0 HD11 LEU A 52 2.554 -3.507 7.607 1.00 75.41 H new ATOM 0 HD12 LEU A 52 1.069 -3.822 6.678 1.00 75.41 H new ATOM 0 HD13 LEU A 52 1.364 -2.206 7.363 1.00 75.41 H new ATOM 0 HD21 LEU A 52 2.462 -3.240 10.068 1.00 43.04 H new ATOM 0 HD22 LEU A 52 1.270 -1.925 9.935 1.00 43.04 H new ATOM 0 HD23 LEU A 52 0.908 -3.357 10.928 1.00 43.04 H new ATOM 757 N ASN A 53 -3.460 -2.402 9.791 1.00 42.34 N ATOM 758 CA ASN A 53 -4.809 -1.939 9.455 1.00 31.02 C ATOM 759 C ASN A 53 -4.790 -1.179 8.123 1.00 51.00 C ATOM 760 O ASN A 53 -4.089 -0.173 7.983 1.00 60.33 O ATOM 761 CB ASN A 53 -5.369 -1.034 10.561 1.00 61.40 C ATOM 762 CG ASN A 53 -6.832 -0.670 10.337 1.00 52.13 C ATOM 763 OD1 ASN A 53 -7.319 -0.646 9.215 1.00 14.31 O ATOM 764 ND2 ASN A 53 -7.541 -0.370 11.403 1.00 60.25 N ATOM 0 H ASN A 53 -2.866 -1.692 10.219 1.00 42.34 H new ATOM 0 HA ASN A 53 -5.454 -2.813 9.363 1.00 31.02 H new ATOM 0 HB2 ASN A 53 -5.267 -1.537 11.523 1.00 61.40 H new ATOM 0 HB3 ASN A 53 -4.775 -0.121 10.614 1.00 61.40 H new ATOM 0 HD21 ASN A 53 -8.522 -0.109 11.306 1.00 60.25 H new ATOM 0 HD22 ASN A 53 -7.110 -0.398 12.327 1.00 60.25 H new ATOM 771 N VAL A 54 -5.561 -1.659 7.150 1.00 13.31 N ATOM 772 CA VAL A 54 -5.642 -1.014 5.835 1.00 41.44 C ATOM 773 C VAL A 54 -6.002 0.479 5.947 1.00 51.10 C ATOM 774 O VAL A 54 -5.445 1.311 5.233 1.00 21.23 O ATOM 775 CB VAL A 54 -6.668 -1.732 4.916 1.00 44.11 C ATOM 776 CG1 VAL A 54 -8.068 -1.735 5.538 1.00 53.14 C ATOM 777 CG2 VAL A 54 -6.689 -1.098 3.524 1.00 22.43 C ATOM 0 H VAL A 54 -6.140 -2.493 7.244 1.00 13.31 H new ATOM 0 HA VAL A 54 -4.651 -1.094 5.389 1.00 41.44 H new ATOM 0 HB VAL A 54 -6.351 -2.770 4.812 1.00 44.11 H new ATOM 0 HG11 VAL A 54 -8.762 -2.245 4.870 1.00 53.14 H new ATOM 0 HG12 VAL A 54 -8.039 -2.254 6.496 1.00 53.14 H new ATOM 0 HG13 VAL A 54 -8.400 -0.708 5.691 1.00 53.14 H new ATOM 0 HG21 VAL A 54 -7.415 -1.618 2.898 1.00 22.43 H new ATOM 0 HG22 VAL A 54 -6.968 -0.047 3.607 1.00 22.43 H new ATOM 0 HG23 VAL A 54 -5.700 -1.177 3.073 1.00 22.43 H new ATOM 787 N GLU A 55 -6.908 0.811 6.865 1.00 64.35 N ATOM 788 CA GLU A 55 -7.344 2.197 7.069 1.00 31.51 C ATOM 789 C GLU A 55 -6.179 3.092 7.526 1.00 14.22 C ATOM 790 O GLU A 55 -6.009 4.210 7.036 1.00 64.43 O ATOM 791 CB GLU A 55 -8.474 2.249 8.109 1.00 24.12 C ATOM 792 CG GLU A 55 -9.693 1.406 7.739 1.00 24.02 C ATOM 793 CD GLU A 55 -10.817 1.512 8.760 1.00 33.03 C ATOM 794 OE1 GLU A 55 -10.690 0.929 9.859 1.00 41.23 O ATOM 795 OE2 GLU A 55 -11.827 2.196 8.479 1.00 54.51 O ATOM 0 H GLU A 55 -7.358 0.137 7.484 1.00 64.35 H new ATOM 0 HA GLU A 55 -7.709 2.574 6.114 1.00 31.51 H new ATOM 0 HB2 GLU A 55 -8.087 1.909 9.069 1.00 24.12 H new ATOM 0 HB3 GLU A 55 -8.787 3.285 8.240 1.00 24.12 H new ATOM 0 HG2 GLU A 55 -10.064 1.721 6.764 1.00 24.02 H new ATOM 0 HG3 GLU A 55 -9.392 0.363 7.644 1.00 24.02 H new ATOM 802 N ASP A 56 -5.379 2.586 8.463 1.00 32.04 N ATOM 803 CA ASP A 56 -4.224 3.323 8.988 1.00 43.55 C ATOM 804 C ASP A 56 -3.194 3.602 7.879 1.00 43.20 C ATOM 805 O ASP A 56 -2.516 4.633 7.884 1.00 14.33 O ATOM 806 CB ASP A 56 -3.581 2.528 10.134 1.00 65.32 C ATOM 807 CG ASP A 56 -2.437 3.274 10.802 1.00 31.10 C ATOM 808 OD1 ASP A 56 -2.632 4.449 11.185 1.00 54.24 O ATOM 809 OD2 ASP A 56 -1.348 2.681 10.966 1.00 4.21 O ATOM 0 H ASP A 56 -5.508 1.663 8.878 1.00 32.04 H new ATOM 0 HA ASP A 56 -4.569 4.284 9.369 1.00 43.55 H new ATOM 0 HB2 ASP A 56 -4.341 2.296 10.880 1.00 65.32 H new ATOM 0 HB3 ASP A 56 -3.212 1.578 9.748 1.00 65.32 H new ATOM 814 N ILE A 57 -3.093 2.677 6.927 1.00 1.42 N ATOM 815 CA ILE A 57 -2.211 2.841 5.767 1.00 61.12 C ATOM 816 C ILE A 57 -2.802 3.852 4.764 1.00 44.42 C ATOM 817 O ILE A 57 -2.131 4.803 4.353 1.00 24.24 O ATOM 818 CB ILE A 57 -1.965 1.479 5.062 1.00 20.04 C ATOM 819 CG1 ILE A 57 -1.409 0.451 6.065 1.00 23.11 C ATOM 820 CG2 ILE A 57 -1.017 1.644 3.872 1.00 42.04 C ATOM 821 CD1 ILE A 57 -1.234 -0.943 5.496 1.00 62.21 C ATOM 0 H ILE A 57 -3.613 1.800 6.934 1.00 1.42 H new ATOM 0 HA ILE A 57 -1.257 3.225 6.129 1.00 61.12 H new ATOM 0 HB ILE A 57 -2.918 1.111 4.682 1.00 20.04 H new ATOM 0 HG12 ILE A 57 -0.446 0.804 6.433 1.00 23.11 H new ATOM 0 HG13 ILE A 57 -2.079 0.399 6.923 1.00 23.11 H new ATOM 0 HG21 ILE A 57 -0.860 0.677 3.395 1.00 42.04 H new ATOM 0 HG22 ILE A 57 -1.453 2.337 3.153 1.00 42.04 H new ATOM 0 HG23 ILE A 57 -0.061 2.036 4.220 1.00 42.04 H new ATOM 0 HD11 ILE A 57 -0.839 -1.604 6.267 1.00 62.21 H new ATOM 0 HD12 ILE A 57 -2.198 -1.320 5.154 1.00 62.21 H new ATOM 0 HD13 ILE A 57 -0.540 -0.909 4.657 1.00 62.21 H new ATOM 833 N LEU A 58 -4.071 3.649 4.386 1.00 0.24 N ATOM 834 CA LEU A 58 -4.779 4.570 3.478 1.00 14.14 C ATOM 835 C LEU A 58 -4.733 6.010 4.004 1.00 43.31 C ATOM 836 O LEU A 58 -4.725 6.969 3.229 1.00 0.22 O ATOM 837 CB LEU A 58 -6.241 4.134 3.301 1.00 71.05 C ATOM 838 CG LEU A 58 -6.448 2.757 2.653 1.00 52.00 C ATOM 839 CD1 LEU A 58 -7.936 2.439 2.532 1.00 35.04 C ATOM 840 CD2 LEU A 58 -5.767 2.696 1.288 1.00 61.20 C ATOM 0 H LEU A 58 -4.632 2.855 4.694 1.00 0.24 H new ATOM 0 HA LEU A 58 -4.274 4.535 2.513 1.00 14.14 H new ATOM 0 HB2 LEU A 58 -6.722 4.131 4.279 1.00 71.05 H new ATOM 0 HB3 LEU A 58 -6.754 4.882 2.696 1.00 71.05 H new ATOM 0 HG LEU A 58 -5.990 2.004 3.294 1.00 52.00 H new ATOM 0 HD11 LEU A 58 -8.062 1.460 2.071 1.00 35.04 H new ATOM 0 HD12 LEU A 58 -8.389 2.434 3.523 1.00 35.04 H new ATOM 0 HD13 LEU A 58 -8.421 3.196 1.915 1.00 35.04 H new ATOM 0 HD21 LEU A 58 -5.926 1.712 0.846 1.00 61.20 H new ATOM 0 HD22 LEU A 58 -6.191 3.460 0.636 1.00 61.20 H new ATOM 0 HD23 LEU A 58 -4.698 2.872 1.407 1.00 61.20 H new ATOM 852 N ARG A 59 -4.704 6.141 5.327 1.00 22.01 N ATOM 853 CA ARG A 59 -4.559 7.436 5.997 1.00 40.02 C ATOM 854 C ARG A 59 -3.367 8.230 5.438 1.00 34.31 C ATOM 855 O ARG A 59 -3.522 9.357 4.965 1.00 33.42 O ATOM 856 CB ARG A 59 -4.364 7.197 7.501 1.00 74.52 C ATOM 857 CG ARG A 59 -3.910 8.423 8.292 1.00 71.30 C ATOM 858 CD ARG A 59 -3.339 8.028 9.651 1.00 65.22 C ATOM 859 NE ARG A 59 -2.243 7.061 9.514 1.00 0.01 N ATOM 860 CZ ARG A 59 -1.045 7.229 10.001 1.00 12.13 C ATOM 861 NH1 ARG A 59 -0.759 8.274 10.711 1.00 53.44 N ATOM 862 NH2 ARG A 59 -0.135 6.331 9.804 1.00 43.12 N ATOM 0 H ARG A 59 -4.780 5.352 5.969 1.00 22.01 H new ATOM 0 HA ARG A 59 -5.460 8.023 5.819 1.00 40.02 H new ATOM 0 HB2 ARG A 59 -5.303 6.838 7.922 1.00 74.52 H new ATOM 0 HB3 ARG A 59 -3.630 6.403 7.636 1.00 74.52 H new ATOM 0 HG2 ARG A 59 -3.156 8.967 7.723 1.00 71.30 H new ATOM 0 HG3 ARG A 59 -4.753 9.100 8.432 1.00 71.30 H new ATOM 0 HD2 ARG A 59 -2.978 8.917 10.168 1.00 65.22 H new ATOM 0 HD3 ARG A 59 -4.129 7.599 10.268 1.00 65.22 H new ATOM 0 HE ARG A 59 -2.431 6.199 9.003 1.00 0.01 H new ATOM 0 HH11 ARG A 59 -1.475 8.977 10.895 1.00 53.44 H new ATOM 0 HH12 ARG A 59 0.182 8.394 11.086 1.00 53.44 H new ATOM 0 HH21 ARG A 59 -0.355 5.492 9.268 1.00 43.12 H new ATOM 0 HH22 ARG A 59 0.802 6.462 10.185 1.00 43.12 H new ATOM 876 N ASP A 60 -2.181 7.626 5.486 1.00 21.12 N ATOM 877 CA ASP A 60 -0.959 8.286 5.024 1.00 1.20 C ATOM 878 C ASP A 60 -0.927 8.377 3.486 1.00 30.20 C ATOM 879 O ASP A 60 -0.533 9.400 2.924 1.00 62.21 O ATOM 880 CB ASP A 60 0.274 7.539 5.549 1.00 71.34 C ATOM 881 CG ASP A 60 1.538 8.381 5.473 1.00 21.04 C ATOM 882 OD1 ASP A 60 1.759 9.209 6.383 1.00 11.54 O ATOM 883 OD2 ASP A 60 2.314 8.227 4.513 1.00 11.11 O ATOM 0 H ASP A 60 -2.039 6.680 5.840 1.00 21.12 H new ATOM 0 HA ASP A 60 -0.947 9.302 5.418 1.00 1.20 H new ATOM 0 HB2 ASP A 60 0.101 7.240 6.583 1.00 71.34 H new ATOM 0 HB3 ASP A 60 0.414 6.625 4.972 1.00 71.34 H new ATOM 888 N LEU A 61 -1.368 7.308 2.814 1.00 62.40 N ATOM 889 CA LEU A 61 -1.384 7.259 1.345 1.00 31.34 C ATOM 890 C LEU A 61 -2.197 8.417 0.742 1.00 65.24 C ATOM 891 O LEU A 61 -1.713 9.139 -0.134 1.00 61.44 O ATOM 892 CB LEU A 61 -1.960 5.919 0.863 1.00 41.44 C ATOM 893 CG LEU A 61 -1.168 4.668 1.276 1.00 64.10 C ATOM 894 CD1 LEU A 61 -1.811 3.410 0.695 1.00 54.03 C ATOM 895 CD2 LEU A 61 0.289 4.786 0.842 1.00 35.11 C ATOM 0 H LEU A 61 -1.720 6.463 3.264 1.00 62.40 H new ATOM 0 HA LEU A 61 -0.353 7.358 1.006 1.00 31.34 H new ATOM 0 HB2 LEU A 61 -2.978 5.824 1.242 1.00 41.44 H new ATOM 0 HB3 LEU A 61 -2.026 5.943 -0.225 1.00 41.44 H new ATOM 0 HG LEU A 61 -1.191 4.589 2.363 1.00 64.10 H new ATOM 0 HD11 LEU A 61 -1.237 2.535 0.998 1.00 54.03 H new ATOM 0 HD12 LEU A 61 -2.832 3.320 1.065 1.00 54.03 H new ATOM 0 HD13 LEU A 61 -1.824 3.477 -0.393 1.00 54.03 H new ATOM 0 HD21 LEU A 61 0.832 3.890 1.144 1.00 35.11 H new ATOM 0 HD22 LEU A 61 0.338 4.892 -0.242 1.00 35.11 H new ATOM 0 HD23 LEU A 61 0.739 5.660 1.313 1.00 35.11 H new ATOM 907 N ASN A 62 -3.433 8.596 1.209 1.00 5.51 N ATOM 908 CA ASN A 62 -4.271 9.705 0.742 1.00 3.12 C ATOM 909 C ASN A 62 -3.712 11.056 1.223 1.00 61.34 C ATOM 910 O ASN A 62 -3.821 12.068 0.524 1.00 25.41 O ATOM 911 CB ASN A 62 -5.728 9.530 1.196 1.00 61.35 C ATOM 912 CG ASN A 62 -6.434 8.399 0.459 1.00 34.13 C ATOM 913 OD1 ASN A 62 -6.955 8.586 -0.636 1.00 11.22 O ATOM 914 ND2 ASN A 62 -6.477 7.223 1.056 1.00 3.41 N ATOM 0 H ASN A 62 -3.875 7.994 1.904 1.00 5.51 H new ATOM 0 HA ASN A 62 -4.255 9.696 -0.348 1.00 3.12 H new ATOM 0 HB2 ASN A 62 -5.750 9.332 2.268 1.00 61.35 H new ATOM 0 HB3 ASN A 62 -6.271 10.461 1.033 1.00 61.35 H new ATOM 0 HD21 ASN A 62 -6.952 6.440 0.607 1.00 3.41 H new ATOM 0 HD22 ASN A 62 -6.035 7.097 1.966 1.00 3.41 H new ATOM 921 N ALA A 63 -3.091 11.060 2.405 1.00 14.22 N ATOM 922 CA ALA A 63 -2.440 12.263 2.937 1.00 54.41 C ATOM 923 C ALA A 63 -1.311 12.752 2.011 1.00 70.43 C ATOM 924 O ALA A 63 -0.959 13.930 2.021 1.00 1.43 O ATOM 925 CB ALA A 63 -1.903 12.003 4.343 1.00 65.52 C ATOM 0 H ALA A 63 -3.024 10.244 3.013 1.00 14.22 H new ATOM 0 HA ALA A 63 -3.191 13.051 2.988 1.00 54.41 H new ATOM 0 HB1 ALA A 63 -1.424 12.906 4.722 1.00 65.52 H new ATOM 0 HB2 ALA A 63 -2.726 11.726 5.001 1.00 65.52 H new ATOM 0 HB3 ALA A 63 -1.175 11.192 4.310 1.00 65.52 H new ATOM 931 N LEU A 64 -0.747 11.840 1.218 1.00 52.51 N ATOM 932 CA LEU A 64 0.268 12.196 0.215 1.00 73.05 C ATOM 933 C LEU A 64 -0.343 13.010 -0.940 1.00 13.31 C ATOM 934 O LEU A 64 0.293 13.912 -1.486 1.00 4.20 O ATOM 935 CB LEU A 64 0.927 10.929 -0.351 1.00 73.20 C ATOM 936 CG LEU A 64 1.676 10.060 0.670 1.00 1.13 C ATOM 937 CD1 LEU A 64 2.190 8.781 0.018 1.00 72.52 C ATOM 938 CD2 LEU A 64 2.826 10.838 1.301 1.00 11.10 C ATOM 0 H LEU A 64 -0.974 10.846 1.248 1.00 52.51 H new ATOM 0 HA LEU A 64 1.019 12.810 0.713 1.00 73.05 H new ATOM 0 HB2 LEU A 64 0.156 10.320 -0.824 1.00 73.20 H new ATOM 0 HB3 LEU A 64 1.626 11.223 -1.134 1.00 73.20 H new ATOM 0 HG LEU A 64 0.975 9.785 1.458 1.00 1.13 H new ATOM 0 HD11 LEU A 64 2.717 8.181 0.760 1.00 72.52 H new ATOM 0 HD12 LEU A 64 1.349 8.212 -0.378 1.00 72.52 H new ATOM 0 HD13 LEU A 64 2.871 9.035 -0.794 1.00 72.52 H new ATOM 0 HD21 LEU A 64 3.343 10.203 2.021 1.00 11.10 H new ATOM 0 HD22 LEU A 64 3.525 11.149 0.524 1.00 11.10 H new ATOM 0 HD23 LEU A 64 2.434 11.719 1.810 1.00 11.10 H new ATOM 950 N ALA A 65 -1.579 12.679 -1.312 1.00 75.24 N ATOM 951 CA ALA A 65 -2.273 13.361 -2.415 1.00 54.34 C ATOM 952 C ALA A 65 -2.819 14.731 -1.984 1.00 14.50 C ATOM 953 O ALA A 65 -2.895 15.667 -2.785 1.00 44.55 O ATOM 954 CB ALA A 65 -3.405 12.482 -2.946 1.00 52.53 C ATOM 0 H ALA A 65 -2.125 11.941 -0.867 1.00 75.24 H new ATOM 0 HA ALA A 65 -1.547 13.532 -3.210 1.00 54.34 H new ATOM 0 HB1 ALA A 65 -3.912 12.996 -3.762 1.00 52.53 H new ATOM 0 HB2 ALA A 65 -2.994 11.540 -3.310 1.00 52.53 H new ATOM 0 HB3 ALA A 65 -4.117 12.282 -2.145 1.00 52.53 H new