USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 488 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 46 THR OG1 : rot -80:sc= 1.85 USER MOD Set 1.2: A 51 THR OG1 : rot -97:sc= 1.28 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -54:sc=0.000432 USER MOD Single : A 3 SER OG : rot 66:sc= 0.523 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 142:sc= 0.136 (180deg=-0.0627) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.91 USER MOD Single : A 25 TYR OH : rot -145:sc= 0.63 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl -172:sc= 0 (180deg=-0.247) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.5) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -137:sc= 0.758 USER MOD Single : A 57 ASN : amide:sc= -0.0571 X(o=-0.057,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -3.96! C(o=-4!,f=-11!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.072 -7.772 -10.483 1.00 0.00 N ATOM 2 CA GLY A 1 -14.390 -7.347 -10.047 1.00 0.00 C ATOM 3 C GLY A 1 -14.335 -6.144 -9.127 1.00 0.00 C ATOM 4 O GLY A 1 -13.973 -6.264 -7.956 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.163 -8.597 -11.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.610 -6.996 -10.998 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.498 -8.028 -9.654 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.998 -7.106 -10.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.883 -8.172 -9.533 1.00 0.00 H new ATOM 8 N SER A 2 -14.694 -4.979 -9.657 1.00 0.00 N ATOM 9 CA SER A 2 -14.679 -3.747 -8.876 1.00 0.00 C ATOM 10 C SER A 2 -13.265 -3.420 -8.405 1.00 0.00 C ATOM 11 O SER A 2 -13.058 -3.022 -7.258 1.00 0.00 O ATOM 12 CB SER A 2 -15.615 -3.869 -7.672 1.00 0.00 C ATOM 13 OG SER A 2 -16.017 -2.593 -7.207 1.00 0.00 O ATOM 0 H SER A 2 -14.999 -4.862 -10.623 1.00 0.00 H new ATOM 0 HA SER A 2 -15.027 -2.936 -9.516 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.494 -4.452 -7.948 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.112 -4.410 -6.870 1.00 0.00 H new ATOM 0 HG SER A 2 -15.224 -2.047 -7.022 1.00 0.00 H new ATOM 19 N SER A 3 -12.296 -3.590 -9.298 1.00 0.00 N ATOM 20 CA SER A 3 -10.901 -3.317 -8.973 1.00 0.00 C ATOM 21 C SER A 3 -10.575 -3.767 -7.552 1.00 0.00 C ATOM 22 O SER A 3 -9.891 -3.066 -6.808 1.00 0.00 O ATOM 23 CB SER A 3 -10.601 -1.825 -9.129 1.00 0.00 C ATOM 24 OG SER A 3 -11.147 -1.080 -8.054 1.00 0.00 O ATOM 0 H SER A 3 -12.451 -3.915 -10.252 1.00 0.00 H new ATOM 0 HA SER A 3 -10.276 -3.880 -9.666 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.523 -1.670 -9.172 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.013 -1.465 -10.072 1.00 0.00 H new ATOM 0 HG SER A 3 -10.687 -1.320 -7.223 1.00 0.00 H new ATOM 30 N GLY A 4 -11.073 -4.943 -7.182 1.00 0.00 N ATOM 31 CA GLY A 4 -10.826 -5.467 -5.851 1.00 0.00 C ATOM 32 C GLY A 4 -12.103 -5.665 -5.059 1.00 0.00 C ATOM 33 O GLY A 4 -12.890 -4.734 -4.895 1.00 0.00 O ATOM 0 H GLY A 4 -11.643 -5.542 -7.780 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.300 -6.419 -5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.170 -4.784 -5.311 1.00 0.00 H new ATOM 37 N SER A 5 -12.310 -6.883 -4.569 1.00 0.00 N ATOM 38 CA SER A 5 -13.504 -7.202 -3.795 1.00 0.00 C ATOM 39 C SER A 5 -13.519 -6.433 -2.477 1.00 0.00 C ATOM 40 O SER A 5 -14.469 -5.708 -2.180 1.00 0.00 O ATOM 41 CB SER A 5 -13.573 -8.706 -3.521 1.00 0.00 C ATOM 42 OG SER A 5 -14.780 -9.049 -2.861 1.00 0.00 O ATOM 0 H SER A 5 -11.667 -7.665 -4.694 1.00 0.00 H new ATOM 0 HA SER A 5 -14.375 -6.905 -4.379 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.500 -9.254 -4.461 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.722 -9.007 -2.910 1.00 0.00 H new ATOM 0 HG SER A 5 -14.801 -10.015 -2.699 1.00 0.00 H new ATOM 48 N SER A 6 -12.460 -6.596 -1.692 1.00 0.00 N ATOM 49 CA SER A 6 -12.351 -5.920 -0.404 1.00 0.00 C ATOM 50 C SER A 6 -11.037 -5.152 -0.303 1.00 0.00 C ATOM 51 O SER A 6 -10.013 -5.701 0.102 1.00 0.00 O ATOM 52 CB SER A 6 -12.452 -6.933 0.738 1.00 0.00 C ATOM 53 OG SER A 6 -13.789 -7.366 0.919 1.00 0.00 O ATOM 0 H SER A 6 -11.664 -7.190 -1.925 1.00 0.00 H new ATOM 0 HA SER A 6 -13.174 -5.210 -0.324 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.814 -7.791 0.525 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.084 -6.484 1.660 1.00 0.00 H new ATOM 0 HG SER A 6 -13.826 -8.014 1.653 1.00 0.00 H new ATOM 59 N GLY A 7 -11.075 -3.875 -0.674 1.00 0.00 N ATOM 60 CA GLY A 7 -9.882 -3.051 -0.617 1.00 0.00 C ATOM 61 C GLY A 7 -9.870 -2.129 0.586 1.00 0.00 C ATOM 62 O GLY A 7 -10.692 -1.218 0.688 1.00 0.00 O ATOM 0 H GLY A 7 -11.910 -3.397 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.002 -3.693 -0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.812 -2.456 -1.527 1.00 0.00 H new ATOM 66 N LYS A 8 -8.936 -2.366 1.501 1.00 0.00 N ATOM 67 CA LYS A 8 -8.820 -1.551 2.704 1.00 0.00 C ATOM 68 C LYS A 8 -8.024 -0.280 2.426 1.00 0.00 C ATOM 69 O LYS A 8 -7.286 -0.200 1.444 1.00 0.00 O ATOM 70 CB LYS A 8 -8.149 -2.350 3.824 1.00 0.00 C ATOM 71 CG LYS A 8 -9.033 -3.438 4.408 1.00 0.00 C ATOM 72 CD LYS A 8 -8.554 -3.865 5.786 1.00 0.00 C ATOM 73 CE LYS A 8 -9.007 -2.890 6.861 1.00 0.00 C ATOM 74 NZ LYS A 8 -10.458 -3.035 7.165 1.00 0.00 N ATOM 0 H LYS A 8 -8.248 -3.116 1.432 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.825 -1.268 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.236 -2.803 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.854 -1.667 4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.060 -3.078 4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.040 -4.300 3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.935 -4.861 6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.466 -3.932 5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.427 -3.055 7.769 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.804 -1.870 6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.613 -2.913 8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.996 -2.312 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.780 -3.981 6.876 1.00 0.00 H new ATOM 88 N VAL A 9 -8.178 0.713 3.297 1.00 0.00 N ATOM 89 CA VAL A 9 -7.472 1.979 3.145 1.00 0.00 C ATOM 90 C VAL A 9 -6.516 2.218 4.309 1.00 0.00 C ATOM 91 O VAL A 9 -6.936 2.312 5.462 1.00 0.00 O ATOM 92 CB VAL A 9 -8.454 3.162 3.052 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.698 4.477 2.937 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.400 2.976 1.875 1.00 0.00 C ATOM 0 H VAL A 9 -8.786 0.664 4.115 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.903 1.914 2.217 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.048 3.192 3.966 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.409 5.301 2.872 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.066 4.611 3.815 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.077 4.463 2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.087 3.820 1.824 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.825 2.920 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.967 2.054 2.006 1.00 0.00 H new ATOM 104 N PHE A 10 -5.228 2.315 3.998 1.00 0.00 N ATOM 105 CA PHE A 10 -4.210 2.542 5.018 1.00 0.00 C ATOM 106 C PHE A 10 -3.470 3.852 4.765 1.00 0.00 C ATOM 107 O PHE A 10 -3.117 4.168 3.629 1.00 0.00 O ATOM 108 CB PHE A 10 -3.217 1.378 5.046 1.00 0.00 C ATOM 109 CG PHE A 10 -3.787 0.117 5.629 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.733 -0.618 4.933 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.377 -0.334 6.873 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.260 -1.778 5.467 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.900 -1.494 7.412 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.842 -2.218 6.708 1.00 0.00 C ATOM 0 H PHE A 10 -4.864 2.240 3.048 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.708 2.608 5.985 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.876 1.177 4.030 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.341 1.672 5.624 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.062 -0.280 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.640 0.227 7.428 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.998 -2.340 4.915 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.572 -1.834 8.383 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.251 -3.126 7.127 1.00 0.00 H new ATOM 124 N ARG A 11 -3.238 4.609 5.832 1.00 0.00 N ATOM 125 CA ARG A 11 -2.541 5.885 5.727 1.00 0.00 C ATOM 126 C ARG A 11 -1.096 5.756 6.198 1.00 0.00 C ATOM 127 O ARG A 11 -0.796 4.987 7.111 1.00 0.00 O ATOM 128 CB ARG A 11 -3.263 6.954 6.549 1.00 0.00 C ATOM 129 CG ARG A 11 -2.582 8.313 6.514 1.00 0.00 C ATOM 130 CD ARG A 11 -3.487 9.404 7.064 1.00 0.00 C ATOM 131 NE ARG A 11 -3.724 9.248 8.497 1.00 0.00 N ATOM 132 CZ ARG A 11 -4.136 10.234 9.286 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.355 11.442 8.783 1.00 0.00 N ATOM 134 NH2 ARG A 11 -4.329 10.014 10.580 1.00 0.00 N ATOM 0 H ARG A 11 -3.523 4.361 6.779 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.538 6.183 4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.283 7.058 6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.333 6.619 7.584 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.661 8.275 7.096 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.301 8.554 5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.036 10.378 6.875 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.440 9.386 6.535 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.564 8.331 8.915 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.207 11.615 7.789 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.671 12.198 9.391 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.161 9.087 10.970 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.645 10.772 11.185 1.00 0.00 H new ATOM 148 N ALA A 12 -0.204 6.514 5.568 1.00 0.00 N ATOM 149 CA ALA A 12 1.210 6.485 5.923 1.00 0.00 C ATOM 150 C ALA A 12 1.485 7.348 7.150 1.00 0.00 C ATOM 151 O ALA A 12 1.582 8.572 7.051 1.00 0.00 O ATOM 152 CB ALA A 12 2.059 6.948 4.748 1.00 0.00 C ATOM 0 H ALA A 12 -0.435 7.155 4.809 1.00 0.00 H new ATOM 0 HA ALA A 12 1.477 5.457 6.167 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.112 6.921 5.027 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.893 6.288 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.781 7.967 4.477 1.00 0.00 H new ATOM 158 N LEU A 13 1.609 6.704 8.305 1.00 0.00 N ATOM 159 CA LEU A 13 1.872 7.413 9.552 1.00 0.00 C ATOM 160 C LEU A 13 3.067 8.350 9.404 1.00 0.00 C ATOM 161 O LEU A 13 3.121 9.409 10.030 1.00 0.00 O ATOM 162 CB LEU A 13 2.128 6.417 10.684 1.00 0.00 C ATOM 163 CG LEU A 13 1.010 5.411 10.958 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.533 4.241 11.777 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.152 6.086 11.672 1.00 0.00 C ATOM 0 H LEU A 13 1.532 5.692 8.404 1.00 0.00 H new ATOM 0 HA LEU A 13 0.993 8.010 9.794 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.039 5.864 10.455 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.317 6.978 11.599 1.00 0.00 H new ATOM 0 HG LEU A 13 0.651 5.028 10.003 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.723 3.535 11.962 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.331 3.741 11.229 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.920 4.607 12.728 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.938 5.355 11.859 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.193 6.498 12.620 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.544 6.890 11.049 1.00 0.00 H new ATOM 177 N TYR A 14 4.023 7.954 8.570 1.00 0.00 N ATOM 178 CA TYR A 14 5.217 8.758 8.340 1.00 0.00 C ATOM 179 C TYR A 14 5.872 8.391 7.012 1.00 0.00 C ATOM 180 O TYR A 14 5.663 7.299 6.482 1.00 0.00 O ATOM 181 CB TYR A 14 6.215 8.566 9.483 1.00 0.00 C ATOM 182 CG TYR A 14 5.561 8.265 10.813 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.179 6.971 11.144 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.324 9.274 11.738 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.581 6.690 12.357 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.728 9.003 12.954 1.00 0.00 C ATOM 187 CZ TYR A 14 4.358 7.710 13.259 1.00 0.00 C ATOM 188 OH TYR A 14 3.762 7.436 14.469 1.00 0.00 O ATOM 0 H TYR A 14 3.994 7.081 8.043 1.00 0.00 H new ATOM 0 HA TYR A 14 4.917 9.805 8.301 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.894 7.752 9.229 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.820 9.467 9.581 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.353 6.170 10.440 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.611 10.288 11.502 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.290 5.678 12.598 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.553 9.799 13.662 1.00 0.00 H new ATOM 0 HH TYR A 14 3.679 8.263 14.987 1.00 0.00 H new ATOM 198 N THR A 15 6.669 9.312 6.478 1.00 0.00 N ATOM 199 CA THR A 15 7.355 9.088 5.212 1.00 0.00 C ATOM 200 C THR A 15 8.255 7.859 5.284 1.00 0.00 C ATOM 201 O THR A 15 9.078 7.732 6.190 1.00 0.00 O ATOM 202 CB THR A 15 8.204 10.309 4.809 1.00 0.00 C ATOM 203 OG1 THR A 15 7.367 11.461 4.665 1.00 0.00 O ATOM 204 CG2 THR A 15 8.945 10.047 3.507 1.00 0.00 C ATOM 0 H THR A 15 6.855 10.220 6.903 1.00 0.00 H new ATOM 0 HA THR A 15 6.584 8.927 4.459 1.00 0.00 H new ATOM 0 HB THR A 15 8.937 10.490 5.595 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.914 12.233 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.537 10.923 3.243 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.604 9.187 3.630 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.226 9.843 2.714 1.00 0.00 H new ATOM 212 N PHE A 16 8.092 6.956 4.323 1.00 0.00 N ATOM 213 CA PHE A 16 8.890 5.736 4.278 1.00 0.00 C ATOM 214 C PHE A 16 9.728 5.680 3.004 1.00 0.00 C ATOM 215 O PHE A 16 9.428 6.360 2.022 1.00 0.00 O ATOM 216 CB PHE A 16 7.984 4.505 4.360 1.00 0.00 C ATOM 217 CG PHE A 16 8.694 3.217 4.054 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.403 2.550 5.040 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.651 2.674 2.780 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.056 1.365 4.761 1.00 0.00 C ATOM 221 CE2 PHE A 16 9.302 1.488 2.496 1.00 0.00 C ATOM 222 CZ PHE A 16 10.007 0.834 3.487 1.00 0.00 C ATOM 0 H PHE A 16 7.415 7.046 3.565 1.00 0.00 H new ATOM 0 HA PHE A 16 9.564 5.741 5.135 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.555 4.445 5.360 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.154 4.627 3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.446 2.961 6.038 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.103 3.183 2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.604 0.854 5.539 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.259 1.073 1.500 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.519 -0.091 3.266 1.00 0.00 H new ATOM 232 N GLU A 17 10.779 4.867 3.028 1.00 0.00 N ATOM 233 CA GLU A 17 11.661 4.724 1.876 1.00 0.00 C ATOM 234 C GLU A 17 11.871 3.252 1.531 1.00 0.00 C ATOM 235 O GLU A 17 12.351 2.461 2.343 1.00 0.00 O ATOM 236 CB GLU A 17 13.009 5.392 2.152 1.00 0.00 C ATOM 237 CG GLU A 17 12.995 6.898 1.949 1.00 0.00 C ATOM 238 CD GLU A 17 14.162 7.589 2.628 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.385 7.333 3.830 1.00 0.00 O ATOM 240 OE2 GLU A 17 14.851 8.386 1.957 1.00 0.00 O ATOM 0 H GLU A 17 11.040 4.297 3.833 1.00 0.00 H new ATOM 0 HA GLU A 17 11.188 5.215 1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.309 5.175 3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.763 4.953 1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.019 7.117 0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.061 7.305 2.337 1.00 0.00 H new ATOM 247 N PRO A 18 11.503 2.876 0.297 1.00 0.00 N ATOM 248 CA PRO A 18 11.641 1.498 -0.184 1.00 0.00 C ATOM 249 C PRO A 18 13.098 1.100 -0.392 1.00 0.00 C ATOM 250 O PRO A 18 13.867 1.828 -1.021 1.00 0.00 O ATOM 251 CB PRO A 18 10.895 1.513 -1.521 1.00 0.00 C ATOM 252 CG PRO A 18 10.956 2.932 -1.973 1.00 0.00 C ATOM 253 CD PRO A 18 10.924 3.766 -0.723 1.00 0.00 C ATOM 0 HA PRO A 18 11.248 0.775 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.365 0.847 -2.244 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.864 1.179 -1.403 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.865 3.121 -2.545 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.115 3.171 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.506 4.681 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.908 4.065 -0.465 1.00 0.00 H new ATOM 261 N ARG A 19 13.472 -0.058 0.141 1.00 0.00 N ATOM 262 CA ARG A 19 14.838 -0.552 0.014 1.00 0.00 C ATOM 263 C ARG A 19 14.985 -1.432 -1.224 1.00 0.00 C ATOM 264 O ARG A 19 16.063 -1.520 -1.812 1.00 0.00 O ATOM 265 CB ARG A 19 15.236 -1.341 1.264 1.00 0.00 C ATOM 266 CG ARG A 19 14.734 -0.723 2.559 1.00 0.00 C ATOM 267 CD ARG A 19 15.336 0.654 2.789 1.00 0.00 C ATOM 268 NE ARG A 19 16.793 0.606 2.885 1.00 0.00 N ATOM 269 CZ ARG A 19 17.528 1.583 3.402 1.00 0.00 C ATOM 270 NH1 ARG A 19 16.946 2.679 3.869 1.00 0.00 N ATOM 271 NH2 ARG A 19 18.849 1.465 3.454 1.00 0.00 N ATOM 0 H ARG A 19 12.848 -0.672 0.665 1.00 0.00 H new ATOM 0 HA ARG A 19 15.500 0.307 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.848 -2.356 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.323 -1.417 1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.647 -0.646 2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 19 14.984 -1.375 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.048 1.316 1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.926 1.080 3.705 1.00 0.00 H new ATOM 0 HE ARG A 19 17.272 -0.224 2.535 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.931 2.773 3.832 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.513 3.428 4.266 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.300 0.623 3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 19 19.413 2.216 3.851 1.00 0.00 H new ATOM 285 N THR A 20 13.894 -2.084 -1.614 1.00 0.00 N ATOM 286 CA THR A 20 13.902 -2.958 -2.780 1.00 0.00 C ATOM 287 C THR A 20 13.056 -2.378 -3.907 1.00 0.00 C ATOM 288 O THR A 20 12.110 -1.624 -3.681 1.00 0.00 O ATOM 289 CB THR A 20 13.378 -4.364 -2.431 1.00 0.00 C ATOM 290 OG1 THR A 20 11.953 -4.403 -2.566 1.00 0.00 O ATOM 291 CG2 THR A 20 13.769 -4.751 -1.013 1.00 0.00 C ATOM 0 H THR A 20 12.993 -2.023 -1.139 1.00 0.00 H new ATOM 0 HA THR A 20 14.938 -3.036 -3.110 1.00 0.00 H new ATOM 0 HB THR A 20 13.828 -5.077 -3.122 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.628 -5.300 -2.344 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.388 -5.747 -0.790 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.855 -4.749 -0.922 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.345 -4.034 -0.310 1.00 0.00 H new ATOM 299 N PRO A 21 13.402 -2.738 -5.152 1.00 0.00 N ATOM 300 CA PRO A 21 12.685 -2.265 -6.341 1.00 0.00 C ATOM 301 C PRO A 21 11.287 -2.863 -6.451 1.00 0.00 C ATOM 302 O PRO A 21 10.562 -2.599 -7.410 1.00 0.00 O ATOM 303 CB PRO A 21 13.565 -2.743 -7.499 1.00 0.00 C ATOM 304 CG PRO A 21 14.299 -3.920 -6.956 1.00 0.00 C ATOM 305 CD PRO A 21 14.519 -3.634 -5.496 1.00 0.00 C ATOM 0 HA PRO A 21 12.531 -1.186 -6.322 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.964 -3.017 -8.366 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.253 -1.962 -7.822 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.723 -4.835 -7.092 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.248 -4.061 -7.473 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.500 -4.547 -4.900 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.484 -3.159 -5.321 1.00 0.00 H new ATOM 313 N ASP A 22 10.915 -3.670 -5.464 1.00 0.00 N ATOM 314 CA ASP A 22 9.602 -4.305 -5.449 1.00 0.00 C ATOM 315 C ASP A 22 8.680 -3.624 -4.443 1.00 0.00 C ATOM 316 O ASP A 22 7.495 -3.945 -4.357 1.00 0.00 O ATOM 317 CB ASP A 22 9.735 -5.792 -5.113 1.00 0.00 C ATOM 318 CG ASP A 22 9.999 -6.641 -6.341 1.00 0.00 C ATOM 319 OD1 ASP A 22 9.040 -6.908 -7.095 1.00 0.00 O ATOM 320 OD2 ASP A 22 11.164 -7.040 -6.548 1.00 0.00 O ATOM 0 H ASP A 22 11.504 -3.900 -4.664 1.00 0.00 H new ATOM 0 HA ASP A 22 9.165 -4.202 -6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.547 -5.929 -4.399 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.822 -6.135 -4.627 1.00 0.00 H new ATOM 325 N GLU A 23 9.232 -2.683 -3.684 1.00 0.00 N ATOM 326 CA GLU A 23 8.459 -1.959 -2.682 1.00 0.00 C ATOM 327 C GLU A 23 7.797 -0.727 -3.292 1.00 0.00 C ATOM 328 O GLU A 23 7.917 -0.473 -4.492 1.00 0.00 O ATOM 329 CB GLU A 23 9.356 -1.544 -1.514 1.00 0.00 C ATOM 330 CG GLU A 23 9.963 -2.719 -0.766 1.00 0.00 C ATOM 331 CD GLU A 23 9.023 -3.296 0.274 1.00 0.00 C ATOM 332 OE1 GLU A 23 7.941 -2.711 0.487 1.00 0.00 O ATOM 333 OE2 GLU A 23 9.371 -4.334 0.876 1.00 0.00 O ATOM 0 H GLU A 23 10.211 -2.404 -3.744 1.00 0.00 H new ATOM 0 HA GLU A 23 7.679 -2.624 -2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.159 -0.910 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.774 -0.941 -0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.233 -3.498 -1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.884 -2.399 -0.280 1.00 0.00 H new ATOM 340 N LEU A 24 7.098 0.036 -2.459 1.00 0.00 N ATOM 341 CA LEU A 24 6.416 1.242 -2.915 1.00 0.00 C ATOM 342 C LEU A 24 6.759 2.431 -2.024 1.00 0.00 C ATOM 343 O LEU A 24 6.606 2.370 -0.803 1.00 0.00 O ATOM 344 CB LEU A 24 4.903 1.021 -2.931 1.00 0.00 C ATOM 345 CG LEU A 24 4.049 2.244 -3.267 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.013 2.474 -4.769 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.640 2.079 -2.716 1.00 0.00 C ATOM 0 H LEU A 24 6.989 -0.159 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 24 6.755 1.461 -3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.678 0.236 -3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.600 0.649 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 24 4.500 3.118 -2.798 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.401 3.349 -4.989 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.026 2.639 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.587 1.600 -5.261 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.047 2.959 -2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.179 1.194 -3.155 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.684 1.965 -1.633 1.00 0.00 H new ATOM 359 N TYR A 25 7.219 3.514 -2.641 1.00 0.00 N ATOM 360 CA TYR A 25 7.583 4.718 -1.904 1.00 0.00 C ATOM 361 C TYR A 25 6.357 5.585 -1.637 1.00 0.00 C ATOM 362 O TYR A 25 5.501 5.754 -2.506 1.00 0.00 O ATOM 363 CB TYR A 25 8.630 5.519 -2.679 1.00 0.00 C ATOM 364 CG TYR A 25 8.688 6.978 -2.287 1.00 0.00 C ATOM 365 CD1 TYR A 25 9.320 7.378 -1.115 1.00 0.00 C ATOM 366 CD2 TYR A 25 8.111 7.956 -3.087 1.00 0.00 C ATOM 367 CE1 TYR A 25 9.375 8.710 -0.753 1.00 0.00 C ATOM 368 CE2 TYR A 25 8.163 9.291 -2.733 1.00 0.00 C ATOM 369 CZ TYR A 25 8.796 9.662 -1.565 1.00 0.00 C ATOM 370 OH TYR A 25 8.848 10.990 -1.208 1.00 0.00 O ATOM 0 H TYR A 25 7.349 3.582 -3.650 1.00 0.00 H new ATOM 0 HA TYR A 25 8.005 4.413 -0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.610 5.069 -2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.415 5.446 -3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.775 6.635 -0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.613 7.668 -4.001 1.00 0.00 H new ATOM 0 HE1 TYR A 25 9.869 9.004 0.161 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.711 10.039 -3.367 1.00 0.00 H new ATOM 0 HH TYR A 25 8.021 11.436 -1.486 1.00 0.00 H new ATOM 380 N PHE A 26 6.279 6.134 -0.430 1.00 0.00 N ATOM 381 CA PHE A 26 5.158 6.984 -0.047 1.00 0.00 C ATOM 382 C PHE A 26 5.584 8.005 1.004 1.00 0.00 C ATOM 383 O PHE A 26 6.618 7.849 1.653 1.00 0.00 O ATOM 384 CB PHE A 26 4.005 6.134 0.490 1.00 0.00 C ATOM 385 CG PHE A 26 4.435 5.114 1.505 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.852 3.854 1.108 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.420 5.415 2.858 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.248 2.913 2.040 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.816 4.479 3.794 1.00 0.00 C ATOM 390 CZ PHE A 26 5.229 3.226 3.385 1.00 0.00 C ATOM 0 H PHE A 26 6.979 6.005 0.300 1.00 0.00 H new ATOM 0 HA PHE A 26 4.822 7.520 -0.934 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.259 6.790 0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.521 5.624 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.868 3.604 0.057 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.095 6.392 3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.572 1.935 1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.803 4.727 4.845 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.536 2.492 4.116 1.00 0.00 H new ATOM 400 N GLU A 27 4.779 9.051 1.166 1.00 0.00 N ATOM 401 CA GLU A 27 5.073 10.098 2.137 1.00 0.00 C ATOM 402 C GLU A 27 4.059 10.083 3.277 1.00 0.00 C ATOM 403 O GLU A 27 3.041 9.396 3.206 1.00 0.00 O ATOM 404 CB GLU A 27 5.073 11.469 1.458 1.00 0.00 C ATOM 405 CG GLU A 27 6.049 11.573 0.297 1.00 0.00 C ATOM 406 CD GLU A 27 5.434 11.150 -1.022 1.00 0.00 C ATOM 407 OE1 GLU A 27 4.196 10.992 -1.077 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.190 10.976 -2.000 1.00 0.00 O ATOM 0 H GLU A 27 3.919 9.195 0.637 1.00 0.00 H new ATOM 0 HA GLU A 27 6.063 9.906 2.551 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.068 11.687 1.097 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.318 12.231 2.197 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.403 12.601 0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.920 10.952 0.503 1.00 0.00 H new ATOM 415 N GLU A 28 4.346 10.846 4.327 1.00 0.00 N ATOM 416 CA GLU A 28 3.460 10.919 5.483 1.00 0.00 C ATOM 417 C GLU A 28 2.095 11.475 5.087 1.00 0.00 C ATOM 418 O GLU A 28 2.000 12.414 4.299 1.00 0.00 O ATOM 419 CB GLU A 28 4.081 11.793 6.575 1.00 0.00 C ATOM 420 CG GLU A 28 3.195 11.961 7.797 1.00 0.00 C ATOM 421 CD GLU A 28 3.819 12.853 8.852 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.552 13.792 8.478 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.573 12.612 10.053 1.00 0.00 O ATOM 0 H GLU A 28 5.185 11.422 4.401 1.00 0.00 H new ATOM 0 HA GLU A 28 3.324 9.909 5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.031 11.355 6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.303 12.776 6.160 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.237 12.382 7.491 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.990 10.982 8.230 1.00 0.00 H new ATOM 430 N GLY A 29 1.040 10.885 5.641 1.00 0.00 N ATOM 431 CA GLY A 29 -0.306 11.333 5.334 1.00 0.00 C ATOM 432 C GLY A 29 -0.700 11.044 3.899 1.00 0.00 C ATOM 433 O GLY A 29 -1.117 11.944 3.169 1.00 0.00 O ATOM 0 H GLY A 29 1.093 10.105 6.296 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.011 10.844 6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.380 12.405 5.519 1.00 0.00 H new ATOM 437 N ASP A 30 -0.567 9.786 3.493 1.00 0.00 N ATOM 438 CA ASP A 30 -0.912 9.381 2.135 1.00 0.00 C ATOM 439 C ASP A 30 -1.823 8.158 2.148 1.00 0.00 C ATOM 440 O ASP A 30 -1.483 7.124 2.725 1.00 0.00 O ATOM 441 CB ASP A 30 0.355 9.080 1.333 1.00 0.00 C ATOM 442 CG ASP A 30 0.942 10.322 0.691 1.00 0.00 C ATOM 443 OD1 ASP A 30 0.265 10.921 -0.170 1.00 0.00 O ATOM 444 OD2 ASP A 30 2.079 10.695 1.050 1.00 0.00 O ATOM 0 H ASP A 30 -0.223 9.029 4.084 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.446 10.204 1.661 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.098 8.628 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.126 8.348 0.559 1.00 0.00 H new ATOM 449 N ILE A 31 -2.982 8.282 1.510 1.00 0.00 N ATOM 450 CA ILE A 31 -3.941 7.187 1.449 1.00 0.00 C ATOM 451 C ILE A 31 -3.434 6.061 0.553 1.00 0.00 C ATOM 452 O ILE A 31 -3.061 6.291 -0.598 1.00 0.00 O ATOM 453 CB ILE A 31 -5.310 7.665 0.928 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.881 8.746 1.848 1.00 0.00 C ATOM 455 CG2 ILE A 31 -6.273 6.493 0.816 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.030 8.298 3.285 1.00 0.00 C ATOM 0 H ILE A 31 -3.279 9.130 1.028 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.059 6.814 2.466 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.175 8.094 -0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.232 9.621 1.814 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.855 9.057 1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -7.236 6.847 0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.868 5.754 0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.406 6.037 1.797 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.440 9.114 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.703 7.442 3.331 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.055 8.015 3.681 1.00 0.00 H new ATOM 468 N ILE A 32 -3.426 4.845 1.088 1.00 0.00 N ATOM 469 CA ILE A 32 -2.967 3.684 0.336 1.00 0.00 C ATOM 470 C ILE A 32 -4.047 2.609 0.273 1.00 0.00 C ATOM 471 O ILE A 32 -4.898 2.516 1.158 1.00 0.00 O ATOM 472 CB ILE A 32 -1.693 3.079 0.956 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.687 4.183 1.287 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.077 2.060 0.009 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.417 3.736 2.219 1.00 0.00 C ATOM 0 H ILE A 32 -3.732 4.638 2.039 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.741 4.030 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.963 2.570 1.881 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.244 4.549 0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.216 5.022 1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.178 1.641 0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.793 1.261 -0.182 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.818 2.547 -0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.092 4.570 2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.016 3.398 3.160 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.972 2.918 1.760 1.00 0.00 H new ATOM 487 N TYR A 33 -4.006 1.799 -0.779 1.00 0.00 N ATOM 488 CA TYR A 33 -4.982 0.730 -0.959 1.00 0.00 C ATOM 489 C TYR A 33 -4.340 -0.636 -0.738 1.00 0.00 C ATOM 490 O TYR A 33 -3.481 -1.063 -1.509 1.00 0.00 O ATOM 491 CB TYR A 33 -5.592 0.799 -2.360 1.00 0.00 C ATOM 492 CG TYR A 33 -6.836 1.654 -2.438 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.748 3.035 -2.558 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.101 1.080 -2.392 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.882 3.820 -2.629 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.241 1.857 -2.463 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.126 3.227 -2.581 1.00 0.00 C ATOM 498 OH TYR A 33 -10.259 4.005 -2.652 1.00 0.00 O ATOM 0 H TYR A 33 -3.308 1.862 -1.520 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.771 0.864 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.847 1.192 -3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.834 -0.211 -2.692 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.776 3.503 -2.596 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.194 0.008 -2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.795 4.892 -2.722 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.216 1.395 -2.426 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.053 3.432 -2.606 1.00 0.00 H new ATOM 508 N ILE A 34 -4.765 -1.317 0.321 1.00 0.00 N ATOM 509 CA ILE A 34 -4.234 -2.636 0.644 1.00 0.00 C ATOM 510 C ILE A 34 -5.276 -3.722 0.402 1.00 0.00 C ATOM 511 O ILE A 34 -6.215 -3.883 1.182 1.00 0.00 O ATOM 512 CB ILE A 34 -3.762 -2.710 2.109 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.709 -1.635 2.383 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.209 -4.093 2.417 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.349 -1.960 1.804 1.00 0.00 C ATOM 0 H ILE A 34 -5.475 -0.977 0.970 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.380 -2.802 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.616 -2.528 2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.054 -0.687 1.970 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.613 -1.498 3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.880 -4.130 3.455 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.986 -4.840 2.256 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.364 -4.302 1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.653 -1.154 2.037 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.983 -2.892 2.235 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.430 -2.068 0.722 1.00 0.00 H new ATOM 527 N THR A 35 -5.104 -4.468 -0.685 1.00 0.00 N ATOM 528 CA THR A 35 -6.028 -5.541 -1.030 1.00 0.00 C ATOM 529 C THR A 35 -5.433 -6.906 -0.705 1.00 0.00 C ATOM 530 O THR A 35 -6.144 -7.820 -0.288 1.00 0.00 O ATOM 531 CB THR A 35 -6.404 -5.499 -2.524 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.239 -5.717 -3.328 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.034 -4.163 -2.886 1.00 0.00 C ATOM 0 H THR A 35 -4.333 -4.348 -1.342 1.00 0.00 H new ATOM 0 HA THR A 35 -6.927 -5.389 -0.432 1.00 0.00 H new ATOM 0 HB THR A 35 -7.130 -6.289 -2.716 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.486 -5.691 -4.276 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.291 -4.157 -3.945 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.936 -4.014 -2.293 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.327 -3.359 -2.680 1.00 0.00 H new ATOM 541 N ASP A 36 -4.125 -7.037 -0.898 1.00 0.00 N ATOM 542 CA ASP A 36 -3.433 -8.291 -0.623 1.00 0.00 C ATOM 543 C ASP A 36 -2.470 -8.135 0.549 1.00 0.00 C ATOM 544 O ASP A 36 -1.647 -7.221 0.571 1.00 0.00 O ATOM 545 CB ASP A 36 -2.673 -8.761 -1.864 1.00 0.00 C ATOM 546 CG ASP A 36 -2.361 -10.244 -1.825 1.00 0.00 C ATOM 547 OD1 ASP A 36 -1.358 -10.622 -1.184 1.00 0.00 O ATOM 548 OD2 ASP A 36 -3.120 -11.027 -2.434 1.00 0.00 O ATOM 0 H ASP A 36 -3.523 -6.290 -1.244 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.180 -9.039 -0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.263 -8.540 -2.753 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.743 -8.199 -1.951 1.00 0.00 H new ATOM 553 N MET A 37 -2.581 -9.033 1.523 1.00 0.00 N ATOM 554 CA MET A 37 -1.720 -8.995 2.699 1.00 0.00 C ATOM 555 C MET A 37 -0.958 -10.307 2.858 1.00 0.00 C ATOM 556 O MET A 37 -0.898 -10.871 3.950 1.00 0.00 O ATOM 557 CB MET A 37 -2.548 -8.716 3.955 1.00 0.00 C ATOM 558 CG MET A 37 -3.219 -7.352 3.950 1.00 0.00 C ATOM 559 SD MET A 37 -4.667 -7.287 5.023 1.00 0.00 S ATOM 560 CE MET A 37 -4.847 -5.519 5.241 1.00 0.00 C ATOM 0 H MET A 37 -3.259 -9.795 1.521 1.00 0.00 H new ATOM 0 HA MET A 37 -0.997 -8.190 2.563 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.312 -9.487 4.055 1.00 0.00 H new ATOM 0 HB3 MET A 37 -1.902 -8.791 4.830 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.501 -6.597 4.269 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.515 -7.100 2.931 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.611 -5.321 5.993 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.898 -5.094 5.567 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.142 -5.064 4.296 1.00 0.00 H new ATOM 570 N SER A 38 -0.379 -10.786 1.762 1.00 0.00 N ATOM 571 CA SER A 38 0.375 -12.034 1.780 1.00 0.00 C ATOM 572 C SER A 38 1.377 -12.047 2.931 1.00 0.00 C ATOM 573 O SER A 38 1.532 -13.054 3.622 1.00 0.00 O ATOM 574 CB SER A 38 1.106 -12.232 0.451 1.00 0.00 C ATOM 575 OG SER A 38 1.918 -11.112 0.143 1.00 0.00 O ATOM 0 H SER A 38 -0.417 -10.329 0.851 1.00 0.00 H new ATOM 0 HA SER A 38 -0.329 -12.853 1.925 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.723 -13.129 0.502 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.380 -12.389 -0.347 1.00 0.00 H new ATOM 0 HG SER A 38 2.376 -11.264 -0.710 1.00 0.00 H new ATOM 581 N ASP A 39 2.054 -10.922 3.130 1.00 0.00 N ATOM 582 CA ASP A 39 3.040 -10.802 4.197 1.00 0.00 C ATOM 583 C ASP A 39 2.638 -9.715 5.190 1.00 0.00 C ATOM 584 O ASP A 39 2.557 -8.537 4.839 1.00 0.00 O ATOM 585 CB ASP A 39 4.419 -10.491 3.613 1.00 0.00 C ATOM 586 CG ASP A 39 5.183 -11.744 3.234 1.00 0.00 C ATOM 587 OD1 ASP A 39 4.533 -12.777 2.967 1.00 0.00 O ATOM 588 OD2 ASP A 39 6.431 -11.693 3.204 1.00 0.00 O ATOM 0 H ASP A 39 1.938 -10.080 2.566 1.00 0.00 H new ATOM 0 HA ASP A 39 3.084 -11.754 4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.303 -9.859 2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.998 -9.922 4.340 1.00 0.00 H new ATOM 593 N THR A 40 2.385 -10.119 6.431 1.00 0.00 N ATOM 594 CA THR A 40 1.989 -9.181 7.474 1.00 0.00 C ATOM 595 C THR A 40 2.944 -7.994 7.538 1.00 0.00 C ATOM 596 O THR A 40 2.542 -6.879 7.864 1.00 0.00 O ATOM 597 CB THR A 40 1.942 -9.863 8.854 1.00 0.00 C ATOM 598 OG1 THR A 40 1.102 -11.022 8.800 1.00 0.00 O ATOM 599 CG2 THR A 40 1.422 -8.903 9.914 1.00 0.00 C ATOM 0 H THR A 40 2.447 -11.090 6.738 1.00 0.00 H new ATOM 0 HA THR A 40 0.991 -8.827 7.218 1.00 0.00 H new ATOM 0 HB THR A 40 2.955 -10.162 9.122 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.079 -11.451 9.681 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.398 -9.407 10.880 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.079 -8.036 9.973 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.416 -8.578 9.649 1.00 0.00 H new ATOM 607 N ASN A 41 4.211 -8.243 7.224 1.00 0.00 N ATOM 608 CA ASN A 41 5.224 -7.194 7.246 1.00 0.00 C ATOM 609 C ASN A 41 5.186 -6.374 5.961 1.00 0.00 C ATOM 610 O ASN A 41 5.225 -5.144 5.996 1.00 0.00 O ATOM 611 CB ASN A 41 6.615 -7.803 7.435 1.00 0.00 C ATOM 612 CG ASN A 41 6.731 -8.592 8.725 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.033 -9.587 8.921 1.00 0.00 O ATOM 614 ND2 ASN A 41 7.615 -8.150 9.611 1.00 0.00 N ATOM 0 H ASN A 41 4.561 -9.162 6.951 1.00 0.00 H new ATOM 0 HA ASN A 41 5.008 -6.532 8.085 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.840 -8.456 6.592 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.360 -7.008 7.431 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.737 -8.640 10.497 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.172 -7.321 9.406 1.00 0.00 H new ATOM 621 N TRP A 42 5.109 -7.063 4.828 1.00 0.00 N ATOM 622 CA TRP A 42 5.065 -6.398 3.530 1.00 0.00 C ATOM 623 C TRP A 42 3.726 -6.636 2.842 1.00 0.00 C ATOM 624 O TRP A 42 3.449 -7.737 2.367 1.00 0.00 O ATOM 625 CB TRP A 42 6.205 -6.895 2.640 1.00 0.00 C ATOM 626 CG TRP A 42 7.565 -6.541 3.163 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.483 -7.396 3.704 1.00 0.00 C ATOM 628 CD2 TRP A 42 8.157 -5.239 3.196 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.611 -6.702 4.071 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.437 -5.377 3.770 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.733 -3.969 2.796 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.292 -4.294 3.952 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.583 -2.894 2.978 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.850 -3.062 3.551 1.00 0.00 C ATOM 0 H TRP A 42 5.076 -8.081 4.781 1.00 0.00 H new ATOM 0 HA TRP A 42 5.183 -5.327 3.694 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.133 -7.978 2.540 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.087 -6.474 1.641 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.343 -8.460 3.825 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.443 -7.108 4.498 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.758 -3.830 2.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.269 -4.421 4.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.265 -1.908 2.673 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.491 -2.202 3.679 1.00 0.00 H new ATOM 645 N TRP A 43 2.899 -5.598 2.792 1.00 0.00 N ATOM 646 CA TRP A 43 1.587 -5.696 2.161 1.00 0.00 C ATOM 647 C TRP A 43 1.633 -5.176 0.728 1.00 0.00 C ATOM 648 O TRP A 43 2.470 -4.340 0.387 1.00 0.00 O ATOM 649 CB TRP A 43 0.550 -4.913 2.968 1.00 0.00 C ATOM 650 CG TRP A 43 0.110 -5.620 4.215 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.184 -6.960 4.466 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.473 -5.022 5.378 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.318 -7.232 5.716 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.727 -6.060 6.296 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.803 -3.712 5.734 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.297 -5.826 7.544 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.369 -3.482 6.974 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.610 -4.534 7.867 1.00 0.00 C ATOM 0 H TRP A 43 3.113 -4.679 3.180 1.00 0.00 H new ATOM 0 HA TRP A 43 1.300 -6.747 2.138 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.967 -3.942 3.237 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.321 -4.723 2.340 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.579 -7.697 3.783 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.377 -8.157 6.143 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.619 -2.894 5.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.486 -6.636 8.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.630 -2.474 7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.052 -4.321 8.829 1.00 0.00 H new ATOM 669 N LYS A 44 0.728 -5.676 -0.106 1.00 0.00 N ATOM 670 CA LYS A 44 0.663 -5.261 -1.503 1.00 0.00 C ATOM 671 C LYS A 44 -0.478 -4.273 -1.725 1.00 0.00 C ATOM 672 O LYS A 44 -1.650 -4.638 -1.655 1.00 0.00 O ATOM 673 CB LYS A 44 0.480 -6.479 -2.410 1.00 0.00 C ATOM 674 CG LYS A 44 1.094 -6.308 -3.789 1.00 0.00 C ATOM 675 CD LYS A 44 1.215 -7.638 -4.514 1.00 0.00 C ATOM 676 CE LYS A 44 2.389 -7.640 -5.482 1.00 0.00 C ATOM 677 NZ LYS A 44 3.687 -7.843 -4.779 1.00 0.00 N ATOM 0 H LYS A 44 0.029 -6.369 0.161 1.00 0.00 H new ATOM 0 HA LYS A 44 1.602 -4.767 -1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.925 -7.350 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.585 -6.684 -2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.482 -5.625 -4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.080 -5.852 -3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.340 -8.440 -3.787 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.293 -7.842 -5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.249 -8.429 -6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.414 -6.695 -6.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.462 -7.838 -5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.833 -7.077 -4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.673 -8.756 -4.282 1.00 0.00 H new ATOM 691 N GLY A 45 -0.125 -3.019 -1.994 1.00 0.00 N ATOM 692 CA GLY A 45 -1.131 -1.999 -2.223 1.00 0.00 C ATOM 693 C GLY A 45 -0.704 -0.987 -3.268 1.00 0.00 C ATOM 694 O GLY A 45 0.422 -1.035 -3.766 1.00 0.00 O ATOM 0 H GLY A 45 0.839 -2.692 -2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.060 -2.474 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.340 -1.483 -1.286 1.00 0.00 H new ATOM 698 N THR A 46 -1.604 -0.069 -3.604 1.00 0.00 N ATOM 699 CA THR A 46 -1.316 0.957 -4.599 1.00 0.00 C ATOM 700 C THR A 46 -1.703 2.340 -4.090 1.00 0.00 C ATOM 701 O THR A 46 -2.840 2.564 -3.674 1.00 0.00 O ATOM 702 CB THR A 46 -2.057 0.682 -5.920 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.320 -0.259 -6.709 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.254 1.968 -6.708 1.00 0.00 C ATOM 0 H THR A 46 -2.540 -0.015 -3.201 1.00 0.00 H new ATOM 0 HA THR A 46 -0.242 0.928 -4.781 1.00 0.00 H new ATOM 0 HB THR A 46 -3.036 0.267 -5.682 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.587 0.202 -7.167 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.780 1.748 -7.637 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.841 2.671 -6.117 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.283 2.408 -6.936 1.00 0.00 H new ATOM 712 N SER A 47 -0.751 3.267 -4.126 1.00 0.00 N ATOM 713 CA SER A 47 -0.992 4.629 -3.665 1.00 0.00 C ATOM 714 C SER A 47 -0.912 5.617 -4.825 1.00 0.00 C ATOM 715 O SER A 47 -1.933 6.089 -5.326 1.00 0.00 O ATOM 716 CB SER A 47 0.021 5.012 -2.584 1.00 0.00 C ATOM 717 OG SER A 47 -0.068 6.390 -2.267 1.00 0.00 O ATOM 0 H SER A 47 0.195 3.099 -4.470 1.00 0.00 H new ATOM 0 HA SER A 47 -1.996 4.671 -3.243 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.156 4.417 -1.688 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.029 4.779 -2.927 1.00 0.00 H new ATOM 0 HG SER A 47 0.588 6.609 -1.573 1.00 0.00 H new ATOM 723 N LYS A 48 0.309 5.926 -5.248 1.00 0.00 N ATOM 724 CA LYS A 48 0.525 6.856 -6.350 1.00 0.00 C ATOM 725 C LYS A 48 0.790 6.106 -7.651 1.00 0.00 C ATOM 726 O LYS A 48 1.910 5.666 -7.908 1.00 0.00 O ATOM 727 CB LYS A 48 1.700 7.786 -6.036 1.00 0.00 C ATOM 728 CG LYS A 48 1.318 8.980 -5.178 1.00 0.00 C ATOM 729 CD LYS A 48 0.849 10.149 -6.027 1.00 0.00 C ATOM 730 CE LYS A 48 1.058 11.476 -5.311 1.00 0.00 C ATOM 731 NZ LYS A 48 2.453 11.973 -5.460 1.00 0.00 N ATOM 0 H LYS A 48 1.165 5.546 -4.844 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.380 7.452 -6.473 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.477 7.217 -5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.129 8.144 -6.972 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.528 8.693 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.174 9.286 -4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.392 10.155 -6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.207 10.026 -6.267 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.364 12.217 -5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.826 11.358 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.554 12.878 -4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.114 11.278 -5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.667 12.110 -6.469 1.00 0.00 H new ATOM 745 N GLY A 49 -0.248 5.966 -8.470 1.00 0.00 N ATOM 746 CA GLY A 49 -0.105 5.270 -9.736 1.00 0.00 C ATOM 747 C GLY A 49 0.992 4.225 -9.702 1.00 0.00 C ATOM 748 O GLY A 49 1.761 4.092 -10.654 1.00 0.00 O ATOM 0 H GLY A 49 -1.185 6.322 -8.280 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.050 4.792 -9.993 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.111 5.993 -10.522 1.00 0.00 H new ATOM 752 N ARG A 50 1.065 3.482 -8.603 1.00 0.00 N ATOM 753 CA ARG A 50 2.078 2.445 -8.448 1.00 0.00 C ATOM 754 C ARG A 50 1.535 1.270 -7.641 1.00 0.00 C ATOM 755 O ARG A 50 0.511 1.386 -6.967 1.00 0.00 O ATOM 756 CB ARG A 50 3.322 3.015 -7.765 1.00 0.00 C ATOM 757 CG ARG A 50 4.168 3.893 -8.673 1.00 0.00 C ATOM 758 CD ARG A 50 4.945 4.931 -7.878 1.00 0.00 C ATOM 759 NE ARG A 50 6.046 5.500 -8.650 1.00 0.00 N ATOM 760 CZ ARG A 50 7.116 4.807 -9.024 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.228 3.527 -8.699 1.00 0.00 N ATOM 762 NH2 ARG A 50 8.077 5.395 -9.726 1.00 0.00 N ATOM 0 H ARG A 50 0.435 3.579 -7.807 1.00 0.00 H new ATOM 0 HA ARG A 50 2.349 2.087 -9.441 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.015 3.596 -6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.934 2.191 -7.398 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.862 3.271 -9.238 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.526 4.394 -9.398 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.270 5.729 -7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.338 4.473 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 50 5.991 6.483 -8.917 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.491 3.071 -8.160 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.051 2.998 -8.988 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.994 6.380 -9.979 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.898 4.862 -10.013 1.00 0.00 H new ATOM 776 N THR A 51 2.227 0.137 -7.714 1.00 0.00 N ATOM 777 CA THR A 51 1.814 -1.059 -6.992 1.00 0.00 C ATOM 778 C THR A 51 3.021 -1.852 -6.504 1.00 0.00 C ATOM 779 O THR A 51 3.713 -2.495 -7.292 1.00 0.00 O ATOM 780 CB THR A 51 0.936 -1.971 -7.871 1.00 0.00 C ATOM 781 OG1 THR A 51 0.003 -1.181 -8.617 1.00 0.00 O ATOM 782 CG2 THR A 51 0.185 -2.983 -7.019 1.00 0.00 C ATOM 0 H THR A 51 3.077 0.023 -8.267 1.00 0.00 H new ATOM 0 HA THR A 51 1.232 -0.724 -6.133 1.00 0.00 H new ATOM 0 HB THR A 51 1.586 -2.511 -8.559 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.861 -1.171 -8.154 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.428 -3.616 -7.661 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.899 -3.602 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.455 -2.458 -6.310 1.00 0.00 H new ATOM 790 N GLY A 52 3.268 -1.802 -5.199 1.00 0.00 N ATOM 791 CA GLY A 52 4.392 -2.521 -4.629 1.00 0.00 C ATOM 792 C GLY A 52 4.169 -2.889 -3.175 1.00 0.00 C ATOM 793 O GLY A 52 3.074 -2.703 -2.641 1.00 0.00 O ATOM 0 H GLY A 52 2.710 -1.276 -4.526 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.570 -3.428 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.290 -1.909 -4.712 1.00 0.00 H new ATOM 797 N LEU A 53 5.207 -3.413 -2.533 1.00 0.00 N ATOM 798 CA LEU A 53 5.119 -3.810 -1.132 1.00 0.00 C ATOM 799 C LEU A 53 5.096 -2.587 -0.220 1.00 0.00 C ATOM 800 O LEU A 53 5.709 -1.563 -0.524 1.00 0.00 O ATOM 801 CB LEU A 53 6.296 -4.714 -0.762 1.00 0.00 C ATOM 802 CG LEU A 53 6.153 -6.189 -1.138 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.376 -6.975 -0.691 1.00 0.00 C ATOM 804 CD2 LEU A 53 4.888 -6.775 -0.528 1.00 0.00 C ATOM 0 H LEU A 53 6.119 -3.573 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 53 4.189 -4.361 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.193 -4.323 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.455 -4.648 0.314 1.00 0.00 H new ATOM 0 HG LEU A 53 6.076 -6.262 -2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.256 -8.023 -0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.265 -6.571 -1.176 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.485 -6.895 0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.803 -7.825 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.934 -6.690 0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.019 -6.230 -0.898 1.00 0.00 H new ATOM 816 N ILE A 54 4.388 -2.702 0.898 1.00 0.00 N ATOM 817 CA ILE A 54 4.289 -1.607 1.855 1.00 0.00 C ATOM 818 C ILE A 54 4.408 -2.117 3.288 1.00 0.00 C ATOM 819 O ILE A 54 3.770 -3.095 3.680 1.00 0.00 O ATOM 820 CB ILE A 54 2.960 -0.844 1.702 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.611 -0.675 0.222 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.044 0.510 2.390 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.173 -0.270 -0.017 1.00 0.00 C ATOM 0 H ILE A 54 3.874 -3.542 1.164 1.00 0.00 H new ATOM 0 HA ILE A 54 5.115 -0.928 1.644 1.00 0.00 H new ATOM 0 HB ILE A 54 2.169 -1.423 2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.269 0.076 -0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.807 -1.612 -0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.097 1.037 2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.251 0.367 3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.844 1.098 1.940 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.997 -0.169 -1.088 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.508 -1.032 0.390 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.977 0.683 0.475 1.00 0.00 H new ATOM 835 N PRO A 55 5.242 -1.439 4.090 1.00 0.00 N ATOM 836 CA PRO A 55 5.462 -1.803 5.492 1.00 0.00 C ATOM 837 C PRO A 55 4.242 -1.524 6.363 1.00 0.00 C ATOM 838 O PRO A 55 3.917 -0.369 6.641 1.00 0.00 O ATOM 839 CB PRO A 55 6.633 -0.910 5.911 1.00 0.00 C ATOM 840 CG PRO A 55 6.562 0.262 4.995 1.00 0.00 C ATOM 841 CD PRO A 55 6.034 -0.264 3.689 1.00 0.00 C ATOM 0 HA PRO A 55 5.657 -2.869 5.610 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.544 -0.604 6.953 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.584 -1.433 5.812 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.906 1.033 5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.545 0.715 4.864 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.422 0.477 3.175 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.842 -0.536 3.010 1.00 0.00 H new ATOM 849 N SER A 56 3.569 -2.588 6.790 1.00 0.00 N ATOM 850 CA SER A 56 2.382 -2.456 7.626 1.00 0.00 C ATOM 851 C SER A 56 2.709 -1.718 8.921 1.00 0.00 C ATOM 852 O SER A 56 1.813 -1.277 9.639 1.00 0.00 O ATOM 853 CB SER A 56 1.801 -3.835 7.945 1.00 0.00 C ATOM 854 OG SER A 56 2.380 -4.373 9.121 1.00 0.00 O ATOM 0 H SER A 56 3.826 -3.551 6.571 1.00 0.00 H new ATOM 0 HA SER A 56 1.642 -1.876 7.074 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.721 -3.758 8.070 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.977 -4.510 7.107 1.00 0.00 H new ATOM 0 HG SER A 56 2.584 -5.321 8.981 1.00 0.00 H new ATOM 860 N ASN A 57 3.999 -1.589 9.212 1.00 0.00 N ATOM 861 CA ASN A 57 4.446 -0.906 10.420 1.00 0.00 C ATOM 862 C ASN A 57 4.271 0.604 10.287 1.00 0.00 C ATOM 863 O ASN A 57 3.824 1.273 11.220 1.00 0.00 O ATOM 864 CB ASN A 57 5.911 -1.238 10.707 1.00 0.00 C ATOM 865 CG ASN A 57 6.076 -2.574 11.406 1.00 0.00 C ATOM 866 OD1 ASN A 57 6.684 -3.498 10.866 1.00 0.00 O ATOM 867 ND2 ASN A 57 5.532 -2.681 12.613 1.00 0.00 N ATOM 0 H ASN A 57 4.754 -1.949 8.627 1.00 0.00 H new ATOM 0 HA ASN A 57 3.833 -1.253 11.252 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.468 -1.250 9.770 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.344 -0.452 11.325 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.609 -3.556 13.132 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.037 -1.888 13.021 1.00 0.00 H new ATOM 874 N TYR A 58 4.626 1.134 9.122 1.00 0.00 N ATOM 875 CA TYR A 58 4.511 2.565 8.867 1.00 0.00 C ATOM 876 C TYR A 58 3.057 2.960 8.622 1.00 0.00 C ATOM 877 O TYR A 58 2.640 4.071 8.947 1.00 0.00 O ATOM 878 CB TYR A 58 5.368 2.961 7.664 1.00 0.00 C ATOM 879 CG TYR A 58 6.799 3.291 8.023 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.739 2.285 8.211 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.212 4.610 8.173 1.00 0.00 C ATOM 882 CE1 TYR A 58 9.048 2.583 8.540 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.519 4.916 8.500 1.00 0.00 C ATOM 884 CZ TYR A 58 9.432 3.900 8.683 1.00 0.00 C ATOM 885 OH TYR A 58 10.735 4.200 9.009 1.00 0.00 O ATOM 0 H TYR A 58 4.996 0.594 8.339 1.00 0.00 H new ATOM 0 HA TYR A 58 4.869 3.095 9.750 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.362 2.146 6.940 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.916 3.824 7.175 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.442 1.253 8.098 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.499 5.409 8.032 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.766 1.789 8.684 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.824 5.946 8.612 1.00 0.00 H new ATOM 0 HH TYR A 58 10.841 5.172 9.071 1.00 0.00 H new ATOM 895 N VAL A 59 2.291 2.039 8.044 1.00 0.00 N ATOM 896 CA VAL A 59 0.884 2.288 7.756 1.00 0.00 C ATOM 897 C VAL A 59 -0.014 1.662 8.817 1.00 0.00 C ATOM 898 O VAL A 59 0.442 0.872 9.643 1.00 0.00 O ATOM 899 CB VAL A 59 0.488 1.735 6.374 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.492 2.171 5.317 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.373 0.219 6.420 1.00 0.00 C ATOM 0 H VAL A 59 2.622 1.115 7.767 1.00 0.00 H new ATOM 0 HA VAL A 59 0.747 3.369 7.760 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.487 2.142 6.104 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.196 1.771 4.347 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.519 3.260 5.268 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.481 1.795 5.578 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.092 -0.155 5.435 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.332 -0.210 6.711 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.388 -0.066 7.147 1.00 0.00 H new ATOM 911 N ALA A 60 -1.293 2.021 8.789 1.00 0.00 N ATOM 912 CA ALA A 60 -2.256 1.493 9.747 1.00 0.00 C ATOM 913 C ALA A 60 -3.660 1.457 9.152 1.00 0.00 C ATOM 914 O ALA A 60 -3.924 2.083 8.127 1.00 0.00 O ATOM 915 CB ALA A 60 -2.242 2.324 11.022 1.00 0.00 C ATOM 0 H ALA A 60 -1.686 2.676 8.113 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.966 0.470 9.989 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.966 1.918 11.729 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.247 2.294 11.465 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.503 3.356 10.787 1.00 0.00 H new ATOM 921 N GLU A 61 -4.555 0.720 9.803 1.00 0.00 N ATOM 922 CA GLU A 61 -5.931 0.602 9.335 1.00 0.00 C ATOM 923 C GLU A 61 -6.736 1.848 9.694 1.00 0.00 C ATOM 924 O GLU A 61 -7.058 2.076 10.860 1.00 0.00 O ATOM 925 CB GLU A 61 -6.594 -0.638 9.939 1.00 0.00 C ATOM 926 CG GLU A 61 -8.066 -0.772 9.590 1.00 0.00 C ATOM 927 CD GLU A 61 -8.817 -1.665 10.558 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.626 -1.505 11.782 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.594 -2.525 10.093 1.00 0.00 O ATOM 0 H GLU A 61 -4.352 0.197 10.655 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.912 0.503 8.250 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.065 -1.527 9.594 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.488 -0.605 11.023 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.525 0.217 9.583 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.161 -1.175 8.582 1.00 0.00 H new ATOM 936 N GLN A 62 -7.055 2.650 8.684 1.00 0.00 N ATOM 937 CA GLN A 62 -7.821 3.873 8.892 1.00 0.00 C ATOM 938 C GLN A 62 -9.215 3.559 9.426 1.00 0.00 C ATOM 939 O GLN A 62 -10.032 2.951 8.734 1.00 0.00 O ATOM 940 CB GLN A 62 -7.928 4.663 7.586 1.00 0.00 C ATOM 941 CG GLN A 62 -6.817 5.683 7.400 1.00 0.00 C ATOM 942 CD GLN A 62 -5.526 5.272 8.081 1.00 0.00 C ATOM 943 OE1 GLN A 62 -4.972 4.210 7.797 1.00 0.00 O ATOM 944 NE2 GLN A 62 -5.040 6.113 8.986 1.00 0.00 N ATOM 0 H GLN A 62 -6.795 2.475 7.713 1.00 0.00 H new ATOM 0 HA GLN A 62 -7.296 4.478 9.632 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.915 3.967 6.748 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.889 5.176 7.559 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -6.633 5.823 6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.142 6.645 7.797 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -5.532 6.983 9.190 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -4.174 5.889 9.477 1.00 0.00 H new ATOM 953 N SER A 63 -9.479 3.976 10.660 1.00 0.00 N ATOM 954 CA SER A 63 -10.773 3.735 11.287 1.00 0.00 C ATOM 955 C SER A 63 -11.835 4.673 10.722 1.00 0.00 C ATOM 956 O SER A 63 -11.521 5.744 10.205 1.00 0.00 O ATOM 957 CB SER A 63 -10.671 3.917 12.803 1.00 0.00 C ATOM 958 OG SER A 63 -9.886 2.892 13.388 1.00 0.00 O ATOM 0 H SER A 63 -8.814 4.482 11.245 1.00 0.00 H new ATOM 0 HA SER A 63 -11.068 2.708 11.070 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.231 4.889 13.027 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.669 3.910 13.241 1.00 0.00 H new ATOM 0 HG SER A 63 -9.835 3.032 14.357 1.00 0.00 H new ATOM 964 N GLY A 64 -13.095 4.261 10.824 1.00 0.00 N ATOM 965 CA GLY A 64 -14.185 5.076 10.318 1.00 0.00 C ATOM 966 C GLY A 64 -14.925 5.804 11.422 1.00 0.00 C ATOM 967 O GLY A 64 -14.519 6.879 11.866 1.00 0.00 O ATOM 0 H GLY A 64 -13.381 3.378 11.248 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.792 5.803 9.608 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -14.885 4.443 9.772 1.00 0.00 H new ATOM 971 N PRO A 65 -16.038 5.215 11.883 1.00 0.00 N ATOM 972 CA PRO A 65 -16.861 5.799 12.947 1.00 0.00 C ATOM 973 C PRO A 65 -16.164 5.763 14.303 1.00 0.00 C ATOM 974 O PRO A 65 -15.785 4.698 14.789 1.00 0.00 O ATOM 975 CB PRO A 65 -18.105 4.908 12.962 1.00 0.00 C ATOM 976 CG PRO A 65 -17.645 3.604 12.409 1.00 0.00 C ATOM 977 CD PRO A 65 -16.580 3.934 11.400 1.00 0.00 C ATOM 0 HA PRO A 65 -17.076 6.852 12.765 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -18.497 4.793 13.972 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -18.905 5.335 12.356 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -17.250 2.963 13.198 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -18.470 3.065 11.943 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.811 3.162 11.360 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -16.993 4.026 10.395 1.00 0.00 H new ATOM 985 N SER A 66 -16.000 6.935 14.909 1.00 0.00 N ATOM 986 CA SER A 66 -15.346 7.038 16.208 1.00 0.00 C ATOM 987 C SER A 66 -15.574 8.415 16.823 1.00 0.00 C ATOM 988 O SER A 66 -15.571 9.428 16.123 1.00 0.00 O ATOM 989 CB SER A 66 -13.846 6.770 16.070 1.00 0.00 C ATOM 990 OG SER A 66 -13.206 7.809 15.350 1.00 0.00 O ATOM 0 H SER A 66 -16.311 7.826 14.521 1.00 0.00 H new ATOM 0 HA SER A 66 -15.782 6.288 16.868 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.397 6.679 17.059 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.689 5.820 15.560 1.00 0.00 H new ATOM 0 HG SER A 66 -12.248 7.615 15.277 1.00 0.00 H new ATOM 996 N SER A 67 -15.770 8.445 18.138 1.00 0.00 N ATOM 997 CA SER A 67 -16.003 9.696 18.848 1.00 0.00 C ATOM 998 C SER A 67 -14.812 10.637 18.697 1.00 0.00 C ATOM 999 O SER A 67 -14.917 11.836 18.951 1.00 0.00 O ATOM 1000 CB SER A 67 -16.269 9.424 20.330 1.00 0.00 C ATOM 1001 OG SER A 67 -15.204 8.693 20.913 1.00 0.00 O ATOM 0 H SER A 67 -15.772 7.616 18.733 1.00 0.00 H new ATOM 0 HA SER A 67 -16.879 10.175 18.411 1.00 0.00 H new ATOM 0 HB2 SER A 67 -16.399 10.368 20.859 1.00 0.00 H new ATOM 0 HB3 SER A 67 -17.200 8.867 20.440 1.00 0.00 H new ATOM 0 HG SER A 67 -15.397 8.533 21.860 1.00 0.00 H new ATOM 1007 N GLY A 68 -13.677 10.082 18.282 1.00 0.00 N ATOM 1008 CA GLY A 68 -12.480 10.885 18.105 1.00 0.00 C ATOM 1009 C GLY A 68 -12.284 11.888 19.224 1.00 0.00 C ATOM 1010 O GLY A 68 -11.677 12.940 19.024 1.00 0.00 O ATOM 0 H GLY A 68 -13.565 9.092 18.065 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -11.611 10.229 18.053 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -12.538 11.414 17.154 1.00 0.00 H new TER 1014 GLY A 68