USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 HIS :FLIP no HE2:sc= -0.875 F(o=-1.5,f=-0.88) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=-0.00746 X(o=-1.3,f=-0.88) USER MOD Set 2.1: A 11 ASN : amide:sc= -2.62 K(o=-2.4,f=-4.5!) USER MOD Set 2.2: A 28 SER OG : rot 35:sc= 0.191 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 120:sc= -0.355 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.308 F(o=-1.2,f=-0.31) USER MOD Single : A 12 THR OG1 : rot -75:sc= 1.16 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -53:sc= 1.42 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.08 X(o=-2.1,f=-2.4!) USER MOD Single : A 22 HIS : no HD1:sc= -0.472 X(o=-0.47,f=-0.0017) USER MOD Single : A 25 ASN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.172 F(o=-0.81,f=-0.17) USER MOD Single : A 32 LYS NZ :NH3+ -130:sc= -0.437 (180deg=-3.47!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0.0371 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.0621 F(o=-1.1,f=-0.062) USER MOD Single : A 47 HIS : no HD1:sc= -0.673 X(o=-0.67,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 153:sc= 0.027 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -3.04! C(o=-3.7!,f=-3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.868 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 3.321 -0.900 -1.122 1.00 71.54 C ATOM 4 O LYS A 1 3.927 -1.003 -0.056 1.00 31.04 O ATOM 5 CB LYS A 1 2.525 1.422 -1.600 1.00 42.31 C ATOM 6 CG LYS A 1 2.630 1.667 -3.095 1.00 53.25 C ATOM 7 CD LYS A 1 2.736 3.150 -3.412 1.00 23.43 C ATOM 8 CE LYS A 1 3.445 3.387 -4.736 1.00 43.41 C ATOM 9 NZ LYS A 1 2.546 4.018 -5.741 1.00 51.34 N ATOM 0 H1 LYS A 1 0.499 0.618 -0.105 1.00 13.00 H new ATOM 0 H2 LYS A 1 1.015 -0.968 0.216 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.926 0.351 0.775 1.00 13.00 H new ATOM 0 HA LYS A 1 1.454 -0.393 -2.032 1.00 3.51 H new ATOM 0 HB2 LYS A 1 1.811 2.127 -1.174 1.00 42.31 H new ATOM 0 HB3 LYS A 1 3.491 1.628 -1.138 1.00 42.31 H new ATOM 0 HG2 LYS A 1 3.503 1.147 -3.489 1.00 53.25 H new ATOM 0 HG3 LYS A 1 1.757 1.249 -3.595 1.00 53.25 H new ATOM 0 HD2 LYS A 1 1.738 3.588 -3.449 1.00 23.43 H new ATOM 0 HD3 LYS A 1 3.277 3.656 -2.613 1.00 23.43 H new ATOM 0 HE2 LYS A 1 4.313 4.026 -4.574 1.00 43.41 H new ATOM 0 HE3 LYS A 1 3.815 2.438 -5.125 1.00 43.41 H new ATOM 0 HZ1 LYS A 1 3.066 4.163 -6.630 1.00 51.34 H new ATOM 0 HZ2 LYS A 1 1.730 3.397 -5.915 1.00 51.34 H new ATOM 0 HZ3 LYS A 1 2.213 4.935 -5.381 1.00 51.34 H new ATOM 23 N PHE A 2 3.682 -1.549 -2.225 1.00 3.04 N ATOM 24 CA PHE A 2 4.837 -2.439 -2.244 1.00 3.00 C ATOM 25 C PHE A 2 6.135 -1.644 -2.361 1.00 35.11 C ATOM 26 O PHE A 2 6.121 -0.414 -2.394 1.00 21.41 O ATOM 27 CB PHE A 2 4.726 -3.429 -3.406 1.00 12.44 C ATOM 28 CG PHE A 2 5.079 -2.832 -4.738 1.00 4.43 C ATOM 29 CD1 PHE A 2 6.350 -2.990 -5.268 1.00 32.24 C ATOM 30 CD2 PHE A 2 4.142 -2.111 -5.460 1.00 34.23 C ATOM 31 CE1 PHE A 2 6.678 -2.442 -6.493 1.00 64.44 C ATOM 32 CE2 PHE A 2 4.464 -1.562 -6.686 1.00 43.51 C ATOM 33 CZ PHE A 2 5.735 -1.726 -7.203 1.00 35.20 C ATOM 0 H PHE A 2 3.192 -1.475 -3.116 1.00 3.04 H new ATOM 0 HA PHE A 2 4.853 -2.992 -1.305 1.00 3.00 H new ATOM 0 HB2 PHE A 2 5.381 -4.279 -3.213 1.00 12.44 H new ATOM 0 HB3 PHE A 2 3.707 -3.815 -3.448 1.00 12.44 H new ATOM 0 HD1 PHE A 2 7.093 -3.548 -4.717 1.00 32.24 H new ATOM 0 HD2 PHE A 2 3.148 -1.977 -5.060 1.00 34.23 H new ATOM 0 HE1 PHE A 2 7.672 -2.574 -6.895 1.00 64.44 H new ATOM 0 HE2 PHE A 2 3.723 -1.005 -7.240 1.00 43.51 H new ATOM 0 HZ PHE A 2 5.990 -1.295 -8.160 1.00 35.20 H new ATOM 43 N GLY A 3 7.255 -2.357 -2.423 1.00 22.13 N ATOM 44 CA GLY A 3 8.546 -1.703 -2.534 1.00 54.34 C ATOM 45 C GLY A 3 9.688 -2.691 -2.659 1.00 61.02 C ATOM 46 O GLY A 3 9.708 -3.716 -1.980 1.00 22.33 O ATOM 0 H GLY A 3 7.292 -3.376 -2.398 1.00 22.13 H new ATOM 0 HA2 GLY A 3 8.543 -1.045 -3.403 1.00 54.34 H new ATOM 0 HA3 GLY A 3 8.708 -1.074 -1.658 1.00 54.34 H new ATOM 50 N GLY A 4 10.642 -2.383 -3.532 1.00 64.25 N ATOM 51 CA GLY A 4 11.779 -3.263 -3.730 1.00 24.23 C ATOM 52 C GLY A 4 13.099 -2.518 -3.708 1.00 65.54 C ATOM 53 O GLY A 4 13.127 -1.296 -3.572 1.00 51.11 O ATOM 0 H GLY A 4 10.648 -1.540 -4.106 1.00 64.25 H new ATOM 0 HA2 GLY A 4 11.783 -4.027 -2.952 1.00 24.23 H new ATOM 0 HA3 GLY A 4 11.673 -3.780 -4.684 1.00 24.23 H new ATOM 57 N GLU A 5 14.196 -3.258 -3.842 1.00 4.51 N ATOM 58 CA GLU A 5 15.526 -2.658 -3.835 1.00 32.54 C ATOM 59 C GLU A 5 16.186 -2.783 -5.205 1.00 1.32 C ATOM 60 O GLU A 5 15.874 -3.690 -5.977 1.00 41.31 O ATOM 61 CB GLU A 5 16.403 -3.323 -2.772 1.00 1.15 C ATOM 62 CG GLU A 5 15.694 -3.539 -1.445 1.00 73.44 C ATOM 63 CD GLU A 5 16.567 -4.243 -0.425 1.00 12.03 C ATOM 64 OE1 GLU A 5 16.076 -4.507 0.693 1.00 23.40 O ATOM 65 OE2 GLU A 5 17.740 -4.529 -0.743 1.00 11.10 O ATOM 0 H GLU A 5 14.190 -4.272 -3.956 1.00 4.51 H new ATOM 0 HA GLU A 5 15.419 -1.600 -3.598 1.00 32.54 H new ATOM 0 HB2 GLU A 5 16.750 -4.285 -3.149 1.00 1.15 H new ATOM 0 HB3 GLU A 5 17.287 -2.708 -2.606 1.00 1.15 H new ATOM 0 HG2 GLU A 5 15.379 -2.575 -1.045 1.00 73.44 H new ATOM 0 HG3 GLU A 5 14.791 -4.126 -1.611 1.00 73.44 H new ATOM 72 N CYS A 6 17.100 -1.864 -5.500 1.00 70.30 N ATOM 73 CA CYS A 6 17.804 -1.869 -6.776 1.00 45.44 C ATOM 74 C CYS A 6 19.310 -2.002 -6.566 1.00 40.12 C ATOM 75 O CYS A 6 19.871 -1.421 -5.637 1.00 64.31 O ATOM 76 CB CYS A 6 17.499 -0.588 -7.556 1.00 33.03 C ATOM 77 SG CYS A 6 18.143 -0.583 -9.260 1.00 11.13 S ATOM 0 H CYS A 6 17.370 -1.107 -4.872 1.00 70.30 H new ATOM 0 HA CYS A 6 17.457 -2.728 -7.350 1.00 45.44 H new ATOM 0 HB2 CYS A 6 16.419 -0.443 -7.587 1.00 33.03 H new ATOM 0 HB3 CYS A 6 17.920 0.261 -7.018 1.00 33.03 H new ATOM 82 N SER A 7 19.958 -2.770 -7.436 1.00 74.41 N ATOM 83 CA SER A 7 21.397 -2.983 -7.344 1.00 63.33 C ATOM 84 C SER A 7 22.146 -2.048 -8.289 1.00 60.21 C ATOM 85 O SER A 7 21.601 -1.601 -9.299 1.00 44.52 O ATOM 86 CB SER A 7 21.741 -4.438 -7.670 1.00 31.10 C ATOM 87 OG SER A 7 23.143 -4.642 -7.677 1.00 43.42 O ATOM 0 H SER A 7 19.509 -3.255 -8.213 1.00 74.41 H new ATOM 0 HA SER A 7 21.707 -2.764 -6.322 1.00 63.33 H new ATOM 0 HB2 SER A 7 21.278 -5.097 -6.936 1.00 31.10 H new ATOM 0 HB3 SER A 7 21.327 -4.704 -8.643 1.00 31.10 H new ATOM 0 HG SER A 7 23.379 -5.313 -7.003 1.00 43.42 H new ATOM 93 N LEU A 8 23.398 -1.757 -7.954 1.00 20.22 N ATOM 94 CA LEU A 8 24.224 -0.875 -8.771 1.00 73.24 C ATOM 95 C LEU A 8 24.814 -1.628 -9.960 1.00 34.14 C ATOM 96 O LEU A 8 24.644 -1.225 -11.110 1.00 51.15 O ATOM 97 CB LEU A 8 25.347 -0.269 -7.928 1.00 62.43 C ATOM 98 CG LEU A 8 26.438 0.475 -8.699 1.00 22.20 C ATOM 99 CD1 LEU A 8 25.835 1.259 -9.854 1.00 4.31 C ATOM 100 CD2 LEU A 8 27.211 1.399 -7.770 1.00 4.31 C ATOM 0 H LEU A 8 23.864 -2.119 -7.122 1.00 20.22 H new ATOM 0 HA LEU A 8 23.590 -0.073 -9.150 1.00 73.24 H new ATOM 0 HB2 LEU A 8 24.903 0.420 -7.209 1.00 62.43 H new ATOM 0 HB3 LEU A 8 25.816 -1.069 -7.355 1.00 62.43 H new ATOM 0 HG LEU A 8 27.132 -0.259 -9.109 1.00 22.20 H new ATOM 0 HD11 LEU A 8 26.626 1.782 -10.391 1.00 4.31 H new ATOM 0 HD12 LEU A 8 25.327 0.574 -10.533 1.00 4.31 H new ATOM 0 HD13 LEU A 8 25.119 1.984 -9.467 1.00 4.31 H new ATOM 0 HD21 LEU A 8 27.983 1.920 -8.335 1.00 4.31 H new ATOM 0 HD22 LEU A 8 26.529 2.127 -7.331 1.00 4.31 H new ATOM 0 HD23 LEU A 8 27.675 0.813 -6.977 1.00 4.31 H new ATOM 112 N LYS A 9 25.506 -2.726 -9.673 1.00 53.54 N ATOM 113 CA LYS A 9 26.118 -3.538 -10.717 1.00 64.35 C ATOM 114 C LYS A 9 25.149 -4.606 -11.214 1.00 63.35 C ATOM 115 O LYS A 9 25.100 -4.907 -12.408 1.00 31.14 O ATOM 116 CB LYS A 9 27.397 -4.198 -10.195 1.00 14.21 C ATOM 117 CG LYS A 9 27.207 -4.934 -8.880 1.00 5.34 C ATOM 118 CD LYS A 9 28.125 -4.388 -7.799 1.00 24.35 C ATOM 119 CE LYS A 9 27.811 -2.934 -7.482 1.00 65.12 C ATOM 120 NZ LYS A 9 28.748 -2.372 -6.470 1.00 41.11 N ATOM 0 H LYS A 9 25.657 -3.073 -8.726 1.00 53.54 H new ATOM 0 HA LYS A 9 26.369 -2.883 -11.551 1.00 64.35 H new ATOM 0 HB2 LYS A 9 27.766 -4.898 -10.944 1.00 14.21 H new ATOM 0 HB3 LYS A 9 28.164 -3.434 -10.067 1.00 14.21 H new ATOM 0 HG2 LYS A 9 26.170 -4.844 -8.558 1.00 5.34 H new ATOM 0 HG3 LYS A 9 27.405 -5.996 -9.024 1.00 5.34 H new ATOM 0 HD2 LYS A 9 28.022 -4.989 -6.895 1.00 24.35 H new ATOM 0 HD3 LYS A 9 29.162 -4.475 -8.123 1.00 24.35 H new ATOM 0 HE2 LYS A 9 27.867 -2.343 -8.396 1.00 65.12 H new ATOM 0 HE3 LYS A 9 26.788 -2.855 -7.113 1.00 65.12 H new ATOM 0 HZ1 LYS A 9 28.501 -1.380 -6.281 1.00 41.11 H new ATOM 0 HZ2 LYS A 9 28.677 -2.920 -5.589 1.00 41.11 H new ATOM 0 HZ3 LYS A 9 29.722 -2.423 -6.832 1.00 41.11 H new ATOM 134 N HIS A 10 24.379 -5.175 -10.293 1.00 21.45 N ATOM 135 CA HIS A 10 23.409 -6.209 -10.638 1.00 45.22 C ATOM 136 C HIS A 10 22.036 -5.599 -10.903 1.00 44.41 C ATOM 137 O HIS A 10 21.019 -6.287 -10.844 1.00 71.43 O ATOM 138 CB HIS A 10 23.313 -7.243 -9.516 1.00 71.02 C ATOM 139 CG HIS A 10 24.591 -7.984 -9.273 1.00 64.55 C ATOM 140 ND1 HIS A 10 25.628 -7.715 -8.445 1.00 3.35 N flip ATOM 141 CD2 HIS A 10 24.918 -9.155 -9.926 1.00 54.03 C flip ATOM 142 CE1 HIS A 10 26.551 -8.718 -8.609 1.00 3.23 C flip ATOM 143 NE2 HIS A 10 26.099 -9.574 -9.508 1.00 45.54 N flip ATOM 0 H HIS A 10 24.407 -4.938 -9.301 1.00 21.45 H new ATOM 0 HA HIS A 10 23.749 -6.703 -11.548 1.00 45.22 H new ATOM 0 HB2 HIS A 10 23.013 -6.742 -8.596 1.00 71.02 H new ATOM 0 HB3 HIS A 10 22.528 -7.959 -9.759 1.00 71.02 H new ATOM 0 HD2 HIS A 10 24.304 -9.651 -10.663 1.00 54.03 H new ATOM 0 HE1 HIS A 10 27.494 -8.795 -8.088 1.00 3.23 H new ATOM 0 HE2 HIS A 10 26.580 -10.415 -9.825 1.00 45.54 H new ATOM 151 N ASN A 11 22.017 -4.302 -11.194 1.00 54.12 N ATOM 152 CA ASN A 11 20.768 -3.599 -11.467 1.00 3.23 C ATOM 153 C ASN A 11 19.603 -4.578 -11.565 1.00 74.10 C ATOM 154 O ASN A 11 19.210 -4.987 -12.659 1.00 3.15 O ATOM 155 CB ASN A 11 20.884 -2.795 -12.763 1.00 42.33 C ATOM 156 CG ASN A 11 19.724 -1.837 -12.956 1.00 20.35 C ATOM 157 OD1 ASN A 11 19.396 -1.055 -12.064 1.00 3.35 O ATOM 158 ND2 ASN A 11 19.096 -1.896 -14.124 1.00 43.23 N ATOM 0 H ASN A 11 22.851 -3.717 -11.247 1.00 54.12 H new ATOM 0 HA ASN A 11 20.576 -2.916 -10.640 1.00 3.23 H new ATOM 0 HB2 ASN A 11 21.818 -2.233 -12.756 1.00 42.33 H new ATOM 0 HB3 ASN A 11 20.930 -3.480 -13.609 1.00 42.33 H new ATOM 0 HD21 ASN A 11 18.307 -1.277 -14.311 1.00 43.23 H new ATOM 0 HD22 ASN A 11 19.402 -2.560 -14.835 1.00 43.23 H new ATOM 165 N THR A 12 19.051 -4.951 -10.414 1.00 42.01 N ATOM 166 CA THR A 12 17.931 -5.882 -10.370 1.00 21.25 C ATOM 167 C THR A 12 16.801 -5.341 -9.502 1.00 35.32 C ATOM 168 O THR A 12 17.001 -4.426 -8.703 1.00 32.13 O ATOM 169 CB THR A 12 18.365 -7.258 -9.829 1.00 1.45 C ATOM 170 OG1 THR A 12 19.415 -7.097 -8.868 1.00 63.24 O ATOM 171 CG2 THR A 12 18.838 -8.159 -10.959 1.00 31.11 C ATOM 0 H THR A 12 19.362 -4.622 -9.500 1.00 42.01 H new ATOM 0 HA THR A 12 17.576 -5.998 -11.394 1.00 21.25 H new ATOM 0 HB THR A 12 17.504 -7.724 -9.351 1.00 1.45 H new ATOM 0 HG1 THR A 12 20.253 -6.887 -9.331 1.00 63.24 H new ATOM 0 HG21 THR A 12 19.139 -9.125 -10.553 1.00 31.11 H new ATOM 0 HG22 THR A 12 18.027 -8.303 -11.673 1.00 31.11 H new ATOM 0 HG23 THR A 12 19.687 -7.696 -11.462 1.00 31.11 H new ATOM 179 N CYS A 13 15.612 -5.913 -9.663 1.00 52.32 N ATOM 180 CA CYS A 13 14.448 -5.488 -8.894 1.00 61.34 C ATOM 181 C CYS A 13 13.890 -6.644 -8.069 1.00 60.54 C ATOM 182 O CYS A 13 13.593 -7.715 -8.601 1.00 23.25 O ATOM 183 CB CYS A 13 13.365 -4.944 -9.828 1.00 11.03 C ATOM 184 SG CYS A 13 13.538 -3.172 -10.214 1.00 61.21 S ATOM 0 H CYS A 13 15.429 -6.672 -10.319 1.00 52.32 H new ATOM 0 HA CYS A 13 14.762 -4.697 -8.213 1.00 61.34 H new ATOM 0 HB2 CYS A 13 13.384 -5.511 -10.759 1.00 11.03 H new ATOM 0 HB3 CYS A 13 12.389 -5.112 -9.372 1.00 11.03 H new ATOM 189 N THR A 14 13.749 -6.421 -6.766 1.00 42.34 N ATOM 190 CA THR A 14 13.228 -7.443 -5.867 1.00 41.54 C ATOM 191 C THR A 14 12.120 -6.883 -4.983 1.00 20.15 C ATOM 192 O THR A 14 12.366 -6.036 -4.123 1.00 64.42 O ATOM 193 CB THR A 14 14.339 -8.024 -4.973 1.00 44.21 C ATOM 194 OG1 THR A 14 15.371 -8.597 -5.784 1.00 31.40 O ATOM 195 CG2 THR A 14 13.780 -9.081 -4.033 1.00 0.43 C ATOM 0 H THR A 14 13.989 -5.541 -6.310 1.00 42.34 H new ATOM 0 HA THR A 14 12.823 -8.238 -6.493 1.00 41.54 H new ATOM 0 HB THR A 14 14.755 -7.213 -4.375 1.00 44.21 H new ATOM 0 HG1 THR A 14 16.075 -8.963 -5.208 1.00 31.40 H new ATOM 0 HG21 THR A 14 14.583 -9.477 -3.412 1.00 0.43 H new ATOM 0 HG22 THR A 14 13.016 -8.635 -3.397 1.00 0.43 H new ATOM 0 HG23 THR A 14 13.340 -9.890 -4.616 1.00 0.43 H new ATOM 203 N TYR A 15 10.900 -7.361 -5.197 1.00 73.54 N ATOM 204 CA TYR A 15 9.753 -6.907 -4.420 1.00 31.32 C ATOM 205 C TYR A 15 8.987 -8.091 -3.837 1.00 12.13 C ATOM 206 O TYR A 15 9.150 -9.229 -4.278 1.00 34.41 O ATOM 207 CB TYR A 15 8.822 -6.062 -5.291 1.00 31.20 C ATOM 208 CG TYR A 15 8.148 -6.846 -6.395 1.00 4.13 C ATOM 209 CD1 TYR A 15 8.855 -7.238 -7.526 1.00 15.34 C ATOM 210 CD2 TYR A 15 6.806 -7.194 -6.308 1.00 2.24 C ATOM 211 CE1 TYR A 15 8.243 -7.953 -8.537 1.00 63.30 C ATOM 212 CE2 TYR A 15 6.187 -7.910 -7.313 1.00 62.43 C ATOM 213 CZ TYR A 15 6.910 -8.288 -8.426 1.00 52.40 C ATOM 214 OH TYR A 15 6.296 -9.000 -9.431 1.00 25.32 O ATOM 0 H TYR A 15 10.679 -8.064 -5.903 1.00 73.54 H new ATOM 0 HA TYR A 15 10.123 -6.296 -3.597 1.00 31.32 H new ATOM 0 HB2 TYR A 15 8.058 -5.610 -4.659 1.00 31.20 H new ATOM 0 HB3 TYR A 15 9.393 -5.246 -5.733 1.00 31.20 H new ATOM 0 HD1 TYR A 15 9.900 -6.979 -7.616 1.00 15.34 H new ATOM 0 HD2 TYR A 15 6.237 -6.899 -5.439 1.00 2.24 H new ATOM 0 HE1 TYR A 15 8.806 -8.248 -9.410 1.00 63.30 H new ATOM 0 HE2 TYR A 15 5.143 -8.173 -7.229 1.00 62.43 H new ATOM 0 HH TYR A 15 6.444 -8.549 -10.289 1.00 25.32 H new ATOM 224 N LEU A 16 8.150 -7.814 -2.843 1.00 3.43 N ATOM 225 CA LEU A 16 7.357 -8.854 -2.198 1.00 31.12 C ATOM 226 C LEU A 16 5.870 -8.518 -2.253 1.00 1.35 C ATOM 227 O LEU A 16 5.448 -7.447 -1.816 1.00 41.41 O ATOM 228 CB LEU A 16 7.798 -9.032 -0.744 1.00 10.11 C ATOM 229 CG LEU A 16 7.490 -7.868 0.198 1.00 15.32 C ATOM 230 CD1 LEU A 16 6.211 -8.136 0.977 1.00 51.51 C ATOM 231 CD2 LEU A 16 8.654 -7.627 1.148 1.00 60.22 C ATOM 0 H LEU A 16 8.003 -6.878 -2.466 1.00 3.43 H new ATOM 0 HA LEU A 16 7.520 -9.787 -2.737 1.00 31.12 H new ATOM 0 HB2 LEU A 16 7.322 -9.929 -0.348 1.00 10.11 H new ATOM 0 HB3 LEU A 16 8.873 -9.209 -0.731 1.00 10.11 H new ATOM 0 HG LEU A 16 7.345 -6.970 -0.402 1.00 15.32 H new ATOM 0 HD11 LEU A 16 6.008 -7.297 1.642 1.00 51.51 H new ATOM 0 HD12 LEU A 16 5.380 -8.258 0.282 1.00 51.51 H new ATOM 0 HD13 LEU A 16 6.327 -9.046 1.566 1.00 51.51 H new ATOM 0 HD21 LEU A 16 8.416 -6.795 1.811 1.00 60.22 H new ATOM 0 HD22 LEU A 16 8.831 -8.524 1.741 1.00 60.22 H new ATOM 0 HD23 LEU A 16 9.549 -7.389 0.574 1.00 60.22 H new ATOM 243 N LYS A 17 5.079 -9.441 -2.790 1.00 4.42 N ATOM 244 CA LYS A 17 3.639 -9.245 -2.899 1.00 13.01 C ATOM 245 C LYS A 17 2.893 -10.122 -1.898 1.00 41.10 C ATOM 246 O LYS A 17 2.614 -11.289 -2.168 1.00 22.31 O ATOM 247 CB LYS A 17 3.167 -9.560 -4.320 1.00 73.31 C ATOM 248 CG LYS A 17 1.679 -9.337 -4.531 1.00 1.04 C ATOM 249 CD LYS A 17 1.325 -7.860 -4.486 1.00 41.01 C ATOM 250 CE LYS A 17 0.709 -7.475 -3.150 1.00 53.51 C ATOM 251 NZ LYS A 17 -0.779 -7.476 -3.205 1.00 34.33 N ATOM 0 H LYS A 17 5.412 -10.333 -3.157 1.00 4.42 H new ATOM 0 HA LYS A 17 3.422 -8.201 -2.673 1.00 13.01 H new ATOM 0 HB2 LYS A 17 3.722 -8.940 -5.024 1.00 73.31 H new ATOM 0 HB3 LYS A 17 3.407 -10.598 -4.552 1.00 73.31 H new ATOM 0 HG2 LYS A 17 1.380 -9.755 -5.492 1.00 1.04 H new ATOM 0 HG3 LYS A 17 1.118 -9.870 -3.764 1.00 1.04 H new ATOM 0 HD2 LYS A 17 2.221 -7.265 -4.660 1.00 41.01 H new ATOM 0 HD3 LYS A 17 0.627 -7.627 -5.290 1.00 41.01 H new ATOM 0 HE2 LYS A 17 1.045 -8.171 -2.381 1.00 53.51 H new ATOM 0 HE3 LYS A 17 1.061 -6.485 -2.859 1.00 53.51 H new ATOM 0 HZ1 LYS A 17 -1.161 -7.209 -2.275 1.00 34.33 H new ATOM 0 HZ2 LYS A 17 -1.100 -6.793 -3.921 1.00 34.33 H new ATOM 0 HZ3 LYS A 17 -1.116 -8.427 -3.457 1.00 34.33 H new ATOM 265 N GLY A 18 2.572 -9.550 -0.741 1.00 73.33 N ATOM 266 CA GLY A 18 1.860 -10.294 0.281 1.00 21.44 C ATOM 267 C GLY A 18 2.790 -10.879 1.326 1.00 62.33 C ATOM 268 O GLY A 18 3.158 -10.205 2.287 1.00 63.23 O ATOM 0 H GLY A 18 2.792 -8.585 -0.494 1.00 73.33 H new ATOM 0 HA2 GLY A 18 1.139 -9.638 0.768 1.00 21.44 H new ATOM 0 HA3 GLY A 18 1.293 -11.098 -0.188 1.00 21.44 H new ATOM 272 N GLY A 19 3.170 -12.140 1.138 1.00 4.33 N ATOM 273 CA GLY A 19 4.058 -12.795 2.081 1.00 44.41 C ATOM 274 C GLY A 19 5.169 -13.564 1.393 1.00 35.11 C ATOM 275 O GLY A 19 5.669 -14.555 1.925 1.00 64.22 O ATOM 0 H GLY A 19 2.879 -12.719 0.350 1.00 4.33 H new ATOM 0 HA2 GLY A 19 4.494 -12.048 2.744 1.00 44.41 H new ATOM 0 HA3 GLY A 19 3.481 -13.477 2.705 1.00 44.41 H new ATOM 279 N LYS A 20 5.554 -13.109 0.206 1.00 60.02 N ATOM 280 CA LYS A 20 6.612 -13.761 -0.557 1.00 53.24 C ATOM 281 C LYS A 20 7.371 -12.748 -1.409 1.00 23.53 C ATOM 282 O LYS A 20 6.791 -11.789 -1.914 1.00 52.11 O ATOM 283 CB LYS A 20 6.024 -14.855 -1.451 1.00 33.41 C ATOM 284 CG LYS A 20 6.810 -16.154 -1.419 1.00 64.23 C ATOM 285 CD LYS A 20 5.900 -17.361 -1.572 1.00 63.35 C ATOM 286 CE LYS A 20 5.014 -17.550 -0.351 1.00 1.32 C ATOM 287 NZ LYS A 20 5.267 -18.854 0.322 1.00 3.34 N ATOM 0 H LYS A 20 5.149 -12.291 -0.249 1.00 60.02 H new ATOM 0 HA LYS A 20 7.310 -14.212 0.149 1.00 53.24 H new ATOM 0 HB2 LYS A 20 4.998 -15.053 -1.141 1.00 33.41 H new ATOM 0 HB3 LYS A 20 5.982 -14.490 -2.477 1.00 33.41 H new ATOM 0 HG2 LYS A 20 7.550 -16.152 -2.219 1.00 64.23 H new ATOM 0 HG3 LYS A 20 7.357 -16.226 -0.479 1.00 64.23 H new ATOM 0 HD2 LYS A 20 5.278 -17.239 -2.459 1.00 63.35 H new ATOM 0 HD3 LYS A 20 6.503 -18.255 -1.727 1.00 63.35 H new ATOM 0 HE2 LYS A 20 5.189 -16.737 0.354 1.00 1.32 H new ATOM 0 HE3 LYS A 20 3.967 -17.493 -0.650 1.00 1.32 H new ATOM 0 HZ1 LYS A 20 4.643 -18.944 1.149 1.00 3.34 H new ATOM 0 HZ2 LYS A 20 5.075 -19.631 -0.343 1.00 3.34 H new ATOM 0 HZ3 LYS A 20 6.259 -18.899 0.630 1.00 3.34 H new ATOM 301 N ASN A 21 8.673 -12.971 -1.564 1.00 15.40 N ATOM 302 CA ASN A 21 9.511 -12.078 -2.355 1.00 42.33 C ATOM 303 C ASN A 21 9.727 -12.636 -3.759 1.00 3.23 C ATOM 304 O ASN A 21 9.675 -13.848 -3.972 1.00 12.45 O ATOM 305 CB ASN A 21 10.860 -11.866 -1.665 1.00 63.31 C ATOM 306 CG ASN A 21 10.850 -10.674 -0.728 1.00 34.22 C ATOM 307 OD1 ASN A 21 10.220 -10.707 0.329 1.00 32.44 O ATOM 308 ND2 ASN A 21 11.549 -9.613 -1.113 1.00 0.04 N ATOM 0 H ASN A 21 9.169 -13.762 -1.153 1.00 15.40 H new ATOM 0 HA ASN A 21 8.999 -11.119 -2.439 1.00 42.33 H new ATOM 0 HB2 ASN A 21 11.123 -12.763 -1.104 1.00 63.31 H new ATOM 0 HB3 ASN A 21 11.633 -11.724 -2.420 1.00 63.31 H new ATOM 0 HD21 ASN A 21 11.579 -8.781 -0.524 1.00 0.04 H new ATOM 0 HD22 ASN A 21 12.056 -9.630 -1.998 1.00 0.04 H new ATOM 315 N HIS A 22 9.971 -11.744 -4.714 1.00 0.35 N ATOM 316 CA HIS A 22 10.197 -12.147 -6.097 1.00 55.20 C ATOM 317 C HIS A 22 11.469 -11.510 -6.648 1.00 32.10 C ATOM 318 O HIS A 22 12.038 -10.606 -6.036 1.00 23.31 O ATOM 319 CB HIS A 22 9.000 -11.757 -6.965 1.00 70.24 C ATOM 320 CG HIS A 22 7.711 -12.379 -6.523 1.00 1.30 C ATOM 321 ND1 HIS A 22 7.037 -13.324 -7.267 1.00 11.11 N ATOM 322 CD2 HIS A 22 6.974 -12.186 -5.404 1.00 73.53 C ATOM 323 CE1 HIS A 22 5.940 -13.685 -6.626 1.00 13.11 C ATOM 324 NE2 HIS A 22 5.878 -13.010 -5.492 1.00 40.44 N ATOM 0 H HIS A 22 10.017 -10.738 -4.555 1.00 0.35 H new ATOM 0 HA HIS A 22 10.316 -13.230 -6.119 1.00 55.20 H new ATOM 0 HB2 HIS A 22 8.893 -10.672 -6.955 1.00 70.24 H new ATOM 0 HB3 HIS A 22 9.199 -12.048 -7.996 1.00 70.24 H new ATOM 0 HD2 HIS A 22 7.204 -11.510 -4.593 1.00 73.53 H new ATOM 0 HE1 HIS A 22 5.216 -14.409 -6.970 1.00 13.11 H new ATOM 0 HE2 HIS A 22 5.137 -13.088 -4.795 1.00 40.44 H new ATOM 332 N VAL A 23 11.910 -11.988 -7.807 1.00 60.12 N ATOM 333 CA VAL A 23 13.115 -11.465 -8.441 1.00 33.51 C ATOM 334 C VAL A 23 12.863 -11.128 -9.906 1.00 13.30 C ATOM 335 O VAL A 23 12.267 -11.914 -10.642 1.00 62.52 O ATOM 336 CB VAL A 23 14.278 -12.471 -8.350 1.00 10.11 C ATOM 337 CG1 VAL A 23 15.506 -11.933 -9.068 1.00 3.11 C ATOM 338 CG2 VAL A 23 14.596 -12.787 -6.896 1.00 72.23 C ATOM 0 H VAL A 23 11.451 -12.736 -8.326 1.00 60.12 H new ATOM 0 HA VAL A 23 13.387 -10.556 -7.904 1.00 33.51 H new ATOM 0 HB VAL A 23 13.975 -13.396 -8.841 1.00 10.11 H new ATOM 0 HG11 VAL A 23 16.317 -12.657 -8.993 1.00 3.11 H new ATOM 0 HG12 VAL A 23 15.268 -11.762 -10.118 1.00 3.11 H new ATOM 0 HG13 VAL A 23 15.814 -10.994 -8.608 1.00 3.11 H new ATOM 0 HG21 VAL A 23 15.420 -13.499 -6.850 1.00 72.23 H new ATOM 0 HG22 VAL A 23 14.879 -11.871 -6.378 1.00 72.23 H new ATOM 0 HG23 VAL A 23 13.717 -13.218 -6.417 1.00 72.23 H new ATOM 348 N VAL A 24 13.321 -9.952 -10.324 1.00 14.22 N ATOM 349 CA VAL A 24 13.147 -9.510 -11.702 1.00 54.42 C ATOM 350 C VAL A 24 14.327 -8.661 -12.160 1.00 63.03 C ATOM 351 O VAL A 24 14.959 -7.974 -11.359 1.00 15.51 O ATOM 352 CB VAL A 24 11.849 -8.698 -11.871 1.00 53.45 C ATOM 353 CG1 VAL A 24 10.674 -9.621 -12.153 1.00 74.54 C ATOM 354 CG2 VAL A 24 11.586 -7.850 -10.636 1.00 43.41 C ATOM 0 H VAL A 24 13.815 -9.288 -9.728 1.00 14.22 H new ATOM 0 HA VAL A 24 13.088 -10.408 -12.317 1.00 54.42 H new ATOM 0 HB VAL A 24 11.968 -8.030 -12.724 1.00 53.45 H new ATOM 0 HG11 VAL A 24 9.766 -9.029 -12.269 1.00 74.54 H new ATOM 0 HG12 VAL A 24 10.862 -10.180 -13.069 1.00 74.54 H new ATOM 0 HG13 VAL A 24 10.550 -10.316 -11.323 1.00 74.54 H new ATOM 0 HG21 VAL A 24 10.665 -7.283 -10.773 1.00 43.41 H new ATOM 0 HG22 VAL A 24 11.487 -8.497 -9.765 1.00 43.41 H new ATOM 0 HG23 VAL A 24 12.417 -7.161 -10.484 1.00 43.41 H new ATOM 364 N ASN A 25 14.620 -8.714 -13.456 1.00 30.33 N ATOM 365 CA ASN A 25 15.726 -7.950 -14.022 1.00 32.15 C ATOM 366 C ASN A 25 15.242 -6.603 -14.549 1.00 3.54 C ATOM 367 O ASN A 25 14.124 -6.485 -15.051 1.00 2.32 O ATOM 368 CB ASN A 25 16.396 -8.740 -15.148 1.00 34.34 C ATOM 369 CG ASN A 25 17.869 -8.411 -15.287 1.00 63.35 C ATOM 370 OD1 ASN A 25 18.732 -9.183 -14.867 1.00 14.20 O ATOM 371 ND2 ASN A 25 18.165 -7.260 -15.881 1.00 33.44 N ATOM 0 H ASN A 25 14.107 -9.278 -14.134 1.00 30.33 H new ATOM 0 HA ASN A 25 16.454 -7.771 -13.231 1.00 32.15 H new ATOM 0 HB2 ASN A 25 16.281 -9.807 -14.958 1.00 34.34 H new ATOM 0 HB3 ASN A 25 15.889 -8.528 -16.089 1.00 34.34 H new ATOM 0 HD21 ASN A 25 19.140 -6.986 -16.004 1.00 33.44 H new ATOM 0 HD22 ASN A 25 17.418 -6.651 -16.214 1.00 33.44 H new ATOM 378 N CYS A 26 16.092 -5.588 -14.431 1.00 65.03 N ATOM 379 CA CYS A 26 15.754 -4.248 -14.895 1.00 73.24 C ATOM 380 C CYS A 26 16.392 -3.965 -16.252 1.00 40.12 C ATOM 381 O CYS A 26 17.611 -4.030 -16.402 1.00 44.42 O ATOM 382 CB CYS A 26 16.210 -3.202 -13.876 1.00 62.24 C ATOM 383 SG CYS A 26 14.854 -2.464 -12.910 1.00 53.13 S ATOM 0 H CYS A 26 17.021 -5.669 -14.017 1.00 65.03 H new ATOM 0 HA CYS A 26 14.671 -4.191 -15.004 1.00 73.24 H new ATOM 0 HB2 CYS A 26 16.920 -3.664 -13.190 1.00 62.24 H new ATOM 0 HB3 CYS A 26 16.742 -2.408 -14.400 1.00 62.24 H new ATOM 388 N GLY A 27 15.558 -3.650 -17.239 1.00 33.34 N ATOM 389 CA GLY A 27 16.058 -3.362 -18.570 1.00 1.31 C ATOM 390 C GLY A 27 16.620 -1.959 -18.687 1.00 11.34 C ATOM 391 O GLY A 27 16.031 -1.099 -19.342 1.00 60.54 O ATOM 0 H GLY A 27 14.545 -3.589 -17.140 1.00 33.34 H new ATOM 0 HA2 GLY A 27 16.834 -4.083 -18.827 1.00 1.31 H new ATOM 0 HA3 GLY A 27 15.252 -3.489 -19.293 1.00 1.31 H new ATOM 395 N SER A 28 17.762 -1.725 -18.047 1.00 73.03 N ATOM 396 CA SER A 28 18.400 -0.414 -18.078 1.00 24.52 C ATOM 397 C SER A 28 19.123 -0.193 -19.403 1.00 51.02 C ATOM 398 O SER A 28 19.984 -0.981 -19.792 1.00 43.03 O ATOM 399 CB SER A 28 19.387 -0.278 -16.917 1.00 3.42 C ATOM 400 OG SER A 28 20.354 -1.313 -16.945 1.00 22.24 O ATOM 0 H SER A 28 18.264 -2.426 -17.501 1.00 73.03 H new ATOM 0 HA SER A 28 17.623 0.344 -17.977 1.00 24.52 H new ATOM 0 HB2 SER A 28 19.885 0.690 -16.970 1.00 3.42 H new ATOM 0 HB3 SER A 28 18.846 -0.307 -15.971 1.00 3.42 H new ATOM 0 HG SER A 28 20.565 -1.538 -17.875 1.00 22.24 H new ATOM 406 N ALA A 29 18.765 0.886 -20.092 1.00 32.30 N ATOM 407 CA ALA A 29 19.379 1.213 -21.372 1.00 44.25 C ATOM 408 C ALA A 29 20.401 2.335 -21.220 1.00 40.02 C ATOM 409 O ALA A 29 21.606 2.109 -21.331 1.00 54.53 O ATOM 410 CB ALA A 29 18.313 1.602 -22.386 1.00 31.04 C ATOM 0 H ALA A 29 18.053 1.548 -19.784 1.00 32.30 H new ATOM 0 HA ALA A 29 19.901 0.327 -21.733 1.00 44.25 H new ATOM 0 HB1 ALA A 29 18.787 1.844 -23.337 1.00 31.04 H new ATOM 0 HB2 ALA A 29 17.623 0.770 -22.525 1.00 31.04 H new ATOM 0 HB3 ALA A 29 17.765 2.471 -22.022 1.00 31.04 H new ATOM 416 N ALA A 30 19.912 3.544 -20.966 1.00 13.20 N ATOM 417 CA ALA A 30 20.783 4.701 -20.797 1.00 74.23 C ATOM 418 C ALA A 30 20.896 5.093 -19.328 1.00 51.00 C ATOM 419 O ALA A 30 21.949 4.933 -18.713 1.00 20.13 O ATOM 420 CB ALA A 30 20.269 5.873 -21.620 1.00 71.24 C ATOM 0 H ALA A 30 18.917 3.748 -20.873 1.00 13.20 H new ATOM 0 HA ALA A 30 21.778 4.431 -21.151 1.00 74.23 H new ATOM 0 HB1 ALA A 30 20.929 6.730 -21.484 1.00 71.24 H new ATOM 0 HB2 ALA A 30 20.247 5.595 -22.674 1.00 71.24 H new ATOM 0 HB3 ALA A 30 19.263 6.134 -21.292 1.00 71.24 H new ATOM 426 N ASN A 31 19.804 5.608 -18.772 1.00 42.30 N ATOM 427 CA ASN A 31 19.782 6.025 -17.375 1.00 20.25 C ATOM 428 C ASN A 31 18.842 5.142 -16.559 1.00 3.33 C ATOM 429 O ASN A 31 18.707 5.314 -15.347 1.00 20.40 O ATOM 430 CB ASN A 31 19.350 7.488 -17.264 1.00 11.33 C ATOM 431 CG ASN A 31 18.313 7.865 -18.304 1.00 41.42 C ATOM 432 OD1 ASN A 31 17.182 7.169 -18.292 1.00 44.20 O flip ATOM 433 ND2 ASN A 31 18.526 8.772 -19.109 1.00 24.10 N flip ATOM 0 H ASN A 31 18.923 5.746 -19.267 1.00 42.30 H new ATOM 0 HA ASN A 31 20.790 5.920 -16.974 1.00 20.25 H new ATOM 0 HB2 ASN A 31 18.945 7.670 -16.269 1.00 11.33 H new ATOM 0 HB3 ASN A 31 20.223 8.131 -17.375 1.00 11.33 H new ATOM 0 HD21 ASN A 31 19.410 9.281 -19.082 1.00 24.10 H new ATOM 0 HD22 ASN A 31 17.819 9.015 -19.803 1.00 24.10 H new ATOM 440 N LYS A 32 18.195 4.197 -17.231 1.00 71.32 N ATOM 441 CA LYS A 32 17.269 3.285 -16.570 1.00 72.22 C ATOM 442 C LYS A 32 18.004 2.383 -15.584 1.00 0.45 C ATOM 443 O LYS A 32 17.388 1.585 -14.878 1.00 35.22 O ATOM 444 CB LYS A 32 16.534 2.432 -17.607 1.00 32.24 C ATOM 445 CG LYS A 32 15.449 3.186 -18.356 1.00 61.02 C ATOM 446 CD LYS A 32 14.482 3.867 -17.402 1.00 44.00 C ATOM 447 CE LYS A 32 13.941 2.892 -16.367 1.00 51.44 C ATOM 448 NZ LYS A 32 12.587 3.287 -15.888 1.00 43.25 N ATOM 0 H LYS A 32 18.295 4.042 -18.234 1.00 71.32 H new ATOM 0 HA LYS A 32 16.543 3.882 -16.018 1.00 72.22 H new ATOM 0 HB2 LYS A 32 17.257 2.045 -18.325 1.00 32.24 H new ATOM 0 HB3 LYS A 32 16.088 1.572 -17.108 1.00 32.24 H new ATOM 0 HG2 LYS A 32 15.906 3.932 -19.006 1.00 61.02 H new ATOM 0 HG3 LYS A 32 14.902 2.496 -18.998 1.00 61.02 H new ATOM 0 HD2 LYS A 32 14.986 4.692 -16.898 1.00 44.00 H new ATOM 0 HD3 LYS A 32 13.654 4.297 -17.966 1.00 44.00 H new ATOM 0 HE2 LYS A 32 13.896 1.892 -16.798 1.00 51.44 H new ATOM 0 HE3 LYS A 32 14.626 2.844 -15.521 1.00 51.44 H new ATOM 0 HZ1 LYS A 32 12.572 3.285 -14.848 1.00 43.25 H new ATOM 0 HZ2 LYS A 32 12.360 4.241 -16.236 1.00 43.25 H new ATOM 0 HZ3 LYS A 32 11.882 2.612 -16.245 1.00 43.25 H new ATOM 462 N LYS A 33 19.325 2.517 -15.538 1.00 42.31 N ATOM 463 CA LYS A 33 20.145 1.717 -14.636 1.00 2.40 C ATOM 464 C LYS A 33 20.193 2.342 -13.245 1.00 55.44 C ATOM 465 O LYS A 33 19.659 3.430 -13.024 1.00 22.01 O ATOM 466 CB LYS A 33 21.564 1.577 -15.192 1.00 51.34 C ATOM 467 CG LYS A 33 22.196 2.901 -15.586 1.00 63.01 C ATOM 468 CD LYS A 33 23.583 3.058 -14.984 1.00 34.41 C ATOM 469 CE LYS A 33 24.212 4.387 -15.372 1.00 70.33 C ATOM 470 NZ LYS A 33 25.611 4.218 -15.853 1.00 42.25 N ATOM 0 H LYS A 33 19.851 3.173 -16.115 1.00 42.31 H new ATOM 0 HA LYS A 33 19.693 0.728 -14.556 1.00 2.40 H new ATOM 0 HB2 LYS A 33 22.192 1.092 -14.444 1.00 51.34 H new ATOM 0 HB3 LYS A 33 21.541 0.921 -16.063 1.00 51.34 H new ATOM 0 HG2 LYS A 33 22.260 2.966 -16.672 1.00 63.01 H new ATOM 0 HG3 LYS A 33 21.560 3.722 -15.255 1.00 63.01 H new ATOM 0 HD2 LYS A 33 23.520 2.988 -13.898 1.00 34.41 H new ATOM 0 HD3 LYS A 33 24.221 2.241 -15.320 1.00 34.41 H new ATOM 0 HE2 LYS A 33 23.614 4.858 -16.152 1.00 70.33 H new ATOM 0 HE3 LYS A 33 24.202 5.058 -14.513 1.00 70.33 H new ATOM 0 HZ1 LYS A 33 26.005 5.146 -16.108 1.00 42.25 H new ATOM 0 HZ2 LYS A 33 26.188 3.792 -15.100 1.00 42.25 H new ATOM 0 HZ3 LYS A 33 25.619 3.598 -16.688 1.00 42.25 H new ATOM 484 N CYS A 34 20.835 1.649 -12.312 1.00 3.04 N ATOM 485 CA CYS A 34 20.954 2.136 -10.943 1.00 34.04 C ATOM 486 C CYS A 34 22.388 2.560 -10.638 1.00 55.32 C ATOM 487 O CYS A 34 23.332 2.105 -11.284 1.00 1.14 O ATOM 488 CB CYS A 34 20.509 1.056 -9.955 1.00 23.44 C ATOM 489 SG CYS A 34 18.819 1.284 -9.314 1.00 24.14 S ATOM 0 H CYS A 34 21.282 0.747 -12.479 1.00 3.04 H new ATOM 0 HA CYS A 34 20.306 3.006 -10.836 1.00 34.04 H new ATOM 0 HB2 CYS A 34 20.573 0.084 -10.443 1.00 23.44 H new ATOM 0 HB3 CYS A 34 21.205 1.037 -9.116 1.00 23.44 H new ATOM 494 N LYS A 35 22.543 3.435 -9.650 1.00 55.34 N ATOM 495 CA LYS A 35 23.860 3.921 -9.258 1.00 0.12 C ATOM 496 C LYS A 35 24.169 3.547 -7.812 1.00 1.24 C ATOM 497 O LYS A 35 25.323 3.580 -7.385 1.00 64.33 O ATOM 498 CB LYS A 35 23.939 5.440 -9.431 1.00 72.40 C ATOM 499 CG LYS A 35 24.569 5.870 -10.744 1.00 51.13 C ATOM 500 CD LYS A 35 25.986 6.380 -10.542 1.00 52.42 C ATOM 501 CE LYS A 35 26.878 6.031 -11.723 1.00 71.43 C ATOM 502 NZ LYS A 35 28.220 6.666 -11.612 1.00 23.54 N ATOM 0 H LYS A 35 21.772 3.822 -9.106 1.00 55.34 H new ATOM 0 HA LYS A 35 24.601 3.449 -9.904 1.00 0.12 H new ATOM 0 HB2 LYS A 35 22.934 5.858 -9.366 1.00 72.40 H new ATOM 0 HB3 LYS A 35 24.514 5.862 -8.606 1.00 72.40 H new ATOM 0 HG2 LYS A 35 24.580 5.028 -11.436 1.00 51.13 H new ATOM 0 HG3 LYS A 35 23.962 6.651 -11.201 1.00 51.13 H new ATOM 0 HD2 LYS A 35 25.969 7.461 -10.405 1.00 52.42 H new ATOM 0 HD3 LYS A 35 26.402 5.950 -9.631 1.00 52.42 H new ATOM 0 HE2 LYS A 35 26.992 4.949 -11.784 1.00 71.43 H new ATOM 0 HE3 LYS A 35 26.399 6.354 -12.647 1.00 71.43 H new ATOM 0 HZ1 LYS A 35 28.798 6.403 -12.436 1.00 23.54 H new ATOM 0 HZ2 LYS A 35 28.113 7.700 -11.579 1.00 23.54 H new ATOM 0 HZ3 LYS A 35 28.688 6.339 -10.743 1.00 23.54 H new ATOM 516 N SER A 36 23.131 3.191 -7.062 1.00 74.13 N ATOM 517 CA SER A 36 23.291 2.813 -5.663 1.00 64.22 C ATOM 518 C SER A 36 22.626 1.469 -5.384 1.00 31.32 C ATOM 519 O SER A 36 21.447 1.274 -5.679 1.00 15.24 O ATOM 520 CB SER A 36 22.698 3.888 -4.751 1.00 11.01 C ATOM 521 OG SER A 36 22.306 3.340 -3.504 1.00 64.32 O ATOM 0 H SER A 36 22.169 3.156 -7.400 1.00 74.13 H new ATOM 0 HA SER A 36 24.357 2.720 -5.457 1.00 64.22 H new ATOM 0 HB2 SER A 36 23.432 4.678 -4.590 1.00 11.01 H new ATOM 0 HB3 SER A 36 21.837 4.347 -5.237 1.00 11.01 H new ATOM 0 HG SER A 36 21.932 4.048 -2.939 1.00 64.32 H new ATOM 527 N ASP A 37 23.391 0.544 -4.813 1.00 52.43 N ATOM 528 CA ASP A 37 22.877 -0.782 -4.492 1.00 54.04 C ATOM 529 C ASP A 37 21.751 -0.695 -3.466 1.00 42.22 C ATOM 530 O ASP A 37 20.850 -1.533 -3.446 1.00 21.42 O ATOM 531 CB ASP A 37 24.000 -1.673 -3.961 1.00 23.12 C ATOM 532 CG ASP A 37 23.476 -2.916 -3.270 1.00 35.24 C ATOM 533 OD1 ASP A 37 23.423 -2.924 -2.022 1.00 21.23 O ATOM 534 OD2 ASP A 37 23.116 -3.881 -3.977 1.00 4.34 O ATOM 0 H ASP A 37 24.369 0.689 -4.563 1.00 52.43 H new ATOM 0 HA ASP A 37 22.478 -1.221 -5.406 1.00 54.04 H new ATOM 0 HB2 ASP A 37 24.648 -1.966 -4.787 1.00 23.12 H new ATOM 0 HB3 ASP A 37 24.612 -1.103 -3.262 1.00 23.12 H new ATOM 539 N ARG A 38 21.811 0.325 -2.616 1.00 35.44 N ATOM 540 CA ARG A 38 20.798 0.520 -1.585 1.00 72.22 C ATOM 541 C ARG A 38 19.563 1.209 -2.160 1.00 24.33 C ATOM 542 O ARG A 38 18.491 1.192 -1.554 1.00 5.04 O ATOM 543 CB ARG A 38 21.366 1.348 -0.431 1.00 65.15 C ATOM 544 CG ARG A 38 22.656 0.786 0.144 1.00 44.14 C ATOM 545 CD ARG A 38 22.480 -0.651 0.608 1.00 14.05 C ATOM 546 NE ARG A 38 23.589 -1.095 1.447 1.00 23.35 N ATOM 547 CZ ARG A 38 23.647 -2.295 2.015 1.00 1.11 C ATOM 548 NH1 ARG A 38 22.664 -3.166 1.834 1.00 13.41 N ATOM 549 NH2 ARG A 38 24.690 -2.626 2.765 1.00 4.21 N ATOM 0 H ARG A 38 22.550 1.029 -2.621 1.00 35.44 H new ATOM 0 HA ARG A 38 20.505 -0.460 -1.209 1.00 72.22 H new ATOM 0 HB2 ARG A 38 21.546 2.365 -0.779 1.00 65.15 H new ATOM 0 HB3 ARG A 38 20.621 1.409 0.362 1.00 65.15 H new ATOM 0 HG2 ARG A 38 23.442 0.832 -0.610 1.00 44.14 H new ATOM 0 HG3 ARG A 38 22.981 1.403 0.982 1.00 44.14 H new ATOM 0 HD2 ARG A 38 21.547 -0.741 1.164 1.00 14.05 H new ATOM 0 HD3 ARG A 38 22.398 -1.305 -0.260 1.00 14.05 H new ATOM 0 HE ARG A 38 24.362 -0.449 1.606 1.00 23.35 H new ATOM 0 HH11 ARG A 38 21.861 -2.916 1.258 1.00 13.41 H new ATOM 0 HH12 ARG A 38 22.711 -4.086 2.271 1.00 13.41 H new ATOM 0 HH21 ARG A 38 25.449 -1.959 2.906 1.00 4.21 H new ATOM 0 HH22 ARG A 38 24.733 -3.547 3.200 1.00 4.21 H new ATOM 563 N HIS A 39 19.722 1.814 -3.332 1.00 51.34 N ATOM 564 CA HIS A 39 18.620 2.509 -3.989 1.00 43.21 C ATOM 565 C HIS A 39 17.398 1.604 -4.103 1.00 72.41 C ATOM 566 O HIS A 39 17.508 0.381 -4.010 1.00 75.55 O ATOM 567 CB HIS A 39 19.047 2.987 -5.377 1.00 55.44 C ATOM 568 CG HIS A 39 18.455 4.308 -5.764 1.00 35.31 C ATOM 569 ND1 HIS A 39 17.202 4.635 -6.159 1.00 63.43 N flip ATOM 570 CD2 HIS A 39 19.176 5.483 -5.772 1.00 32.32 C flip ATOM 571 CE1 HIS A 39 17.189 5.987 -6.395 1.00 12.42 C flip ATOM 572 NE2 HIS A 39 18.393 6.475 -6.154 1.00 3.41 N flip ATOM 0 H HIS A 39 20.602 1.837 -3.847 1.00 51.34 H new ATOM 0 HA HIS A 39 18.354 3.374 -3.381 1.00 43.21 H new ATOM 0 HB2 HIS A 39 20.134 3.062 -5.408 1.00 55.44 H new ATOM 0 HB3 HIS A 39 18.758 2.239 -6.115 1.00 55.44 H new ATOM 0 HD1 HIS A 39 16.414 3.995 -6.262 1.00 63.43 H new ATOM 0 HD2 HIS A 39 20.219 5.577 -5.507 1.00 32.32 H new ATOM 0 HE1 HIS A 39 16.334 6.559 -6.724 1.00 12.42 H new ATOM 580 N HIS A 40 16.233 2.212 -4.304 1.00 1.12 N ATOM 581 CA HIS A 40 14.990 1.460 -4.430 1.00 55.42 C ATOM 582 C HIS A 40 14.519 1.429 -5.881 1.00 71.22 C ATOM 583 O HIS A 40 14.859 2.307 -6.675 1.00 1.05 O ATOM 584 CB HIS A 40 13.906 2.074 -3.544 1.00 14.14 C ATOM 585 CG HIS A 40 13.311 3.328 -4.106 1.00 54.21 C ATOM 586 ND1 HIS A 40 13.893 4.395 -4.701 1.00 23.14 N flip ATOM 587 CD2 HIS A 40 11.957 3.592 -4.091 1.00 45.13 C flip ATOM 588 CE1 HIS A 40 12.892 5.274 -5.032 1.00 62.15 C flip ATOM 589 NE2 HIS A 40 11.733 4.766 -4.653 1.00 51.33 N flip ATOM 0 H HIS A 40 16.124 3.223 -4.383 1.00 1.12 H new ATOM 0 HA HIS A 40 15.179 0.437 -4.105 1.00 55.42 H new ATOM 0 HB2 HIS A 40 13.113 1.341 -3.394 1.00 14.14 H new ATOM 0 HB3 HIS A 40 14.330 2.291 -2.563 1.00 14.14 H new ATOM 0 HD2 HIS A 40 11.198 2.940 -3.683 1.00 45.13 H new ATOM 0 HE1 HIS A 40 13.030 6.226 -5.523 1.00 62.15 H new ATOM 0 HE2 HIS A 40 10.821 5.206 -4.774 1.00 51.33 H new ATOM 597 N CYS A 41 13.735 0.411 -6.222 1.00 4.11 N ATOM 598 CA CYS A 41 13.219 0.264 -7.577 1.00 73.52 C ATOM 599 C CYS A 41 11.701 0.103 -7.566 1.00 42.34 C ATOM 600 O CYS A 41 11.097 -0.106 -6.515 1.00 2.21 O ATOM 601 CB CYS A 41 13.865 -0.942 -8.263 1.00 51.33 C ATOM 602 SG CYS A 41 12.792 -2.411 -8.351 1.00 54.04 S ATOM 0 H CYS A 41 13.443 -0.324 -5.578 1.00 4.11 H new ATOM 0 HA CYS A 41 13.468 1.167 -8.134 1.00 73.52 H new ATOM 0 HB2 CYS A 41 14.157 -0.658 -9.274 1.00 51.33 H new ATOM 0 HB3 CYS A 41 14.778 -1.204 -7.729 1.00 51.33 H new ATOM 607 N GLU A 42 11.093 0.203 -8.744 1.00 73.32 N ATOM 608 CA GLU A 42 9.646 0.069 -8.869 1.00 41.35 C ATOM 609 C GLU A 42 9.285 -0.940 -9.955 1.00 72.14 C ATOM 610 O GLU A 42 9.935 -1.005 -10.999 1.00 51.21 O ATOM 611 CB GLU A 42 9.012 1.425 -9.187 1.00 42.30 C ATOM 612 CG GLU A 42 9.323 2.498 -8.157 1.00 54.41 C ATOM 613 CD GLU A 42 8.729 3.845 -8.521 1.00 14.32 C ATOM 614 OE1 GLU A 42 8.199 3.976 -9.645 1.00 24.44 O ATOM 615 OE2 GLU A 42 8.793 4.769 -7.683 1.00 30.32 O ATOM 0 H GLU A 42 11.579 0.376 -9.624 1.00 73.32 H new ATOM 0 HA GLU A 42 9.257 -0.292 -7.917 1.00 41.35 H new ATOM 0 HB2 GLU A 42 9.360 1.759 -10.164 1.00 42.30 H new ATOM 0 HB3 GLU A 42 7.931 1.304 -9.258 1.00 42.30 H new ATOM 0 HG2 GLU A 42 8.939 2.186 -7.186 1.00 54.41 H new ATOM 0 HG3 GLU A 42 10.404 2.597 -8.056 1.00 54.41 H new ATOM 622 N TYR A 43 8.245 -1.726 -9.701 1.00 73.24 N ATOM 623 CA TYR A 43 7.798 -2.735 -10.655 1.00 1.20 C ATOM 624 C TYR A 43 6.283 -2.687 -10.829 1.00 21.33 C ATOM 625 O TYR A 43 5.533 -2.765 -9.856 1.00 34.41 O ATOM 626 CB TYR A 43 8.226 -4.129 -10.193 1.00 1.31 C ATOM 627 CG TYR A 43 7.570 -5.251 -10.966 1.00 2.35 C ATOM 628 CD1 TYR A 43 8.153 -5.759 -12.120 1.00 25.23 C ATOM 629 CD2 TYR A 43 6.367 -5.802 -10.542 1.00 41.33 C ATOM 630 CE1 TYR A 43 7.558 -6.784 -12.829 1.00 54.24 C ATOM 631 CE2 TYR A 43 5.765 -6.827 -11.245 1.00 31.42 C ATOM 632 CZ TYR A 43 6.364 -7.315 -12.388 1.00 12.13 C ATOM 633 OH TYR A 43 5.766 -8.336 -13.091 1.00 43.40 O ATOM 0 H TYR A 43 7.695 -1.684 -8.843 1.00 73.24 H new ATOM 0 HA TYR A 43 8.263 -2.520 -11.617 1.00 1.20 H new ATOM 0 HB2 TYR A 43 9.308 -4.218 -10.288 1.00 1.31 H new ATOM 0 HB3 TYR A 43 7.989 -4.241 -9.135 1.00 1.31 H new ATOM 0 HD1 TYR A 43 9.088 -5.345 -12.469 1.00 25.23 H new ATOM 0 HD2 TYR A 43 5.895 -5.422 -9.648 1.00 41.33 H new ATOM 0 HE1 TYR A 43 8.025 -7.168 -13.724 1.00 54.24 H new ATOM 0 HE2 TYR A 43 4.830 -7.244 -10.902 1.00 31.42 H new ATOM 0 HH TYR A 43 4.933 -8.596 -12.646 1.00 43.40 H new ATOM 643 N ASP A 44 5.841 -2.559 -12.075 1.00 21.31 N ATOM 644 CA ASP A 44 4.416 -2.503 -12.379 1.00 32.14 C ATOM 645 C ASP A 44 3.824 -3.906 -12.469 1.00 33.00 C ATOM 646 O ASP A 44 4.002 -4.601 -13.468 1.00 73.44 O ATOM 647 CB ASP A 44 4.181 -1.752 -13.690 1.00 4.40 C ATOM 648 CG ASP A 44 4.874 -0.404 -13.717 1.00 4.54 C ATOM 649 OD1 ASP A 44 5.600 -0.128 -14.695 1.00 72.14 O ATOM 650 OD2 ASP A 44 4.691 0.377 -12.759 1.00 73.51 O ATOM 0 H ASP A 44 6.449 -2.492 -12.891 1.00 21.31 H new ATOM 0 HA ASP A 44 3.918 -1.969 -11.570 1.00 32.14 H new ATOM 0 HB2 ASP A 44 4.539 -2.358 -14.522 1.00 4.40 H new ATOM 0 HB3 ASP A 44 3.110 -1.610 -13.837 1.00 4.40 H new ATOM 655 N GLU A 45 3.120 -4.315 -11.418 1.00 1.13 N ATOM 656 CA GLU A 45 2.504 -5.636 -11.379 1.00 11.13 C ATOM 657 C GLU A 45 1.347 -5.726 -12.370 1.00 12.14 C ATOM 658 O GLU A 45 1.103 -6.777 -12.963 1.00 21.11 O ATOM 659 CB GLU A 45 2.006 -5.949 -9.966 1.00 73.23 C ATOM 660 CG GLU A 45 3.095 -6.453 -9.034 1.00 42.44 C ATOM 661 CD GLU A 45 3.101 -7.964 -8.906 1.00 41.53 C ATOM 662 OE1 GLU A 45 3.275 -8.645 -9.938 1.00 71.14 O ATOM 663 OE2 GLU A 45 2.932 -8.464 -7.775 1.00 72.31 O ATOM 0 H GLU A 45 2.962 -3.751 -10.583 1.00 1.13 H new ATOM 0 HA GLU A 45 3.259 -6.370 -11.661 1.00 11.13 H new ATOM 0 HB2 GLU A 45 1.562 -5.050 -9.539 1.00 73.23 H new ATOM 0 HB3 GLU A 45 1.216 -6.697 -10.026 1.00 73.23 H new ATOM 0 HG2 GLU A 45 4.065 -6.120 -9.402 1.00 42.44 H new ATOM 0 HG3 GLU A 45 2.958 -6.009 -8.048 1.00 42.44 H new ATOM 670 N HIS A 46 0.636 -4.616 -12.543 1.00 43.12 N ATOM 671 CA HIS A 46 -0.496 -4.568 -13.462 1.00 24.51 C ATOM 672 C HIS A 46 -0.019 -4.421 -14.904 1.00 31.32 C ATOM 673 O HIS A 46 -0.714 -4.815 -15.841 1.00 63.23 O ATOM 674 CB HIS A 46 -1.426 -3.411 -13.099 1.00 42.42 C ATOM 675 CG HIS A 46 -0.860 -2.063 -13.427 1.00 15.12 C ATOM 676 ND1 HIS A 46 0.382 -1.557 -13.249 1.00 13.22 N flip ATOM 677 CD2 HIS A 46 -1.602 -1.057 -14.009 1.00 24.12 C flip ATOM 678 CE1 HIS A 46 0.369 -0.268 -13.723 1.00 62.14 C flip ATOM 679 NE2 HIS A 46 -0.840 0.009 -14.176 1.00 23.41 N flip ATOM 0 H HIS A 46 0.824 -3.738 -12.059 1.00 43.12 H new ATOM 0 HA HIS A 46 -1.045 -5.506 -13.373 1.00 24.51 H new ATOM 0 HB2 HIS A 46 -2.372 -3.537 -13.626 1.00 42.42 H new ATOM 0 HB3 HIS A 46 -1.647 -3.454 -12.032 1.00 42.42 H new ATOM 0 HD2 HIS A 46 -2.644 -1.129 -14.285 1.00 24.12 H new ATOM 0 HE1 HIS A 46 1.211 0.409 -13.725 1.00 62.14 H new ATOM 0 HE2 HIS A 46 -1.135 0.895 -14.585 1.00 23.41 H new ATOM 687 N HIS A 47 1.170 -3.851 -15.074 1.00 74.10 N ATOM 688 CA HIS A 47 1.739 -3.652 -16.402 1.00 53.31 C ATOM 689 C HIS A 47 2.775 -4.727 -16.716 1.00 53.22 C ATOM 690 O HIS A 47 3.301 -4.791 -17.827 1.00 44.02 O ATOM 691 CB HIS A 47 2.378 -2.266 -16.504 1.00 34.35 C ATOM 692 CG HIS A 47 1.963 -1.503 -17.724 1.00 20.41 C ATOM 693 ND1 HIS A 47 1.878 -2.075 -18.976 1.00 45.20 N ATOM 694 CD2 HIS A 47 1.607 -0.207 -17.879 1.00 14.12 C ATOM 695 CE1 HIS A 47 1.490 -1.162 -19.849 1.00 33.34 C ATOM 696 NE2 HIS A 47 1.317 -0.020 -19.208 1.00 64.12 N ATOM 0 H HIS A 47 1.758 -3.519 -14.309 1.00 74.10 H new ATOM 0 HA HIS A 47 0.932 -3.726 -17.131 1.00 53.31 H new ATOM 0 HB2 HIS A 47 2.116 -1.688 -15.618 1.00 34.35 H new ATOM 0 HB3 HIS A 47 3.463 -2.374 -16.505 1.00 34.35 H new ATOM 0 HD2 HIS A 47 1.560 0.541 -17.102 1.00 14.12 H new ATOM 0 HE1 HIS A 47 1.340 -1.322 -20.906 1.00 33.34 H new ATOM 0 HE2 HIS A 47 1.017 0.858 -19.631 1.00 64.12 H new ATOM 704 N LYS A 48 3.063 -5.570 -15.730 1.00 42.53 N ATOM 705 CA LYS A 48 4.036 -6.643 -15.900 1.00 54.44 C ATOM 706 C LYS A 48 5.354 -6.101 -16.443 1.00 62.13 C ATOM 707 O LYS A 48 5.933 -6.666 -17.371 1.00 71.34 O ATOM 708 CB LYS A 48 3.484 -7.713 -16.845 1.00 23.33 C ATOM 709 CG LYS A 48 2.152 -8.291 -16.398 1.00 4.11 C ATOM 710 CD LYS A 48 1.119 -8.234 -17.510 1.00 53.11 C ATOM 711 CE LYS A 48 0.395 -6.896 -17.530 1.00 34.50 C ATOM 712 NZ LYS A 48 0.535 -6.209 -18.844 1.00 32.33 N ATOM 0 H LYS A 48 2.636 -5.531 -14.804 1.00 42.53 H new ATOM 0 HA LYS A 48 4.222 -7.090 -14.923 1.00 54.44 H new ATOM 0 HB2 LYS A 48 3.368 -7.283 -17.840 1.00 23.33 H new ATOM 0 HB3 LYS A 48 4.211 -8.521 -16.930 1.00 23.33 H new ATOM 0 HG2 LYS A 48 2.291 -9.325 -16.081 1.00 4.11 H new ATOM 0 HG3 LYS A 48 1.787 -7.739 -15.532 1.00 4.11 H new ATOM 0 HD2 LYS A 48 1.607 -8.399 -18.470 1.00 53.11 H new ATOM 0 HD3 LYS A 48 0.396 -9.038 -17.378 1.00 53.11 H new ATOM 0 HE2 LYS A 48 -0.662 -7.052 -17.312 1.00 34.50 H new ATOM 0 HE3 LYS A 48 0.792 -6.256 -16.742 1.00 34.50 H new ATOM 0 HZ1 LYS A 48 -0.282 -5.585 -18.998 1.00 32.33 H new ATOM 0 HZ2 LYS A 48 1.408 -5.644 -18.849 1.00 32.33 H new ATOM 0 HZ3 LYS A 48 0.577 -6.918 -19.604 1.00 32.33 H new ATOM 726 N ARG A 49 5.824 -5.004 -15.858 1.00 60.31 N ATOM 727 CA ARG A 49 7.075 -4.387 -16.283 1.00 74.34 C ATOM 728 C ARG A 49 7.934 -4.013 -15.079 1.00 74.50 C ATOM 729 O ARG A 49 7.416 -3.713 -14.003 1.00 70.31 O ATOM 730 CB ARG A 49 6.793 -3.143 -17.128 1.00 72.52 C ATOM 731 CG ARG A 49 5.746 -3.365 -18.207 1.00 55.53 C ATOM 732 CD ARG A 49 6.065 -2.570 -19.464 1.00 74.43 C ATOM 733 NE ARG A 49 6.645 -1.266 -19.155 1.00 72.23 N ATOM 734 CZ ARG A 49 5.923 -0.198 -18.833 1.00 61.54 C ATOM 735 NH1 ARG A 49 4.601 -0.280 -18.778 1.00 51.14 N ATOM 736 NH2 ARG A 49 6.524 0.954 -18.565 1.00 70.24 N ATOM 0 H ARG A 49 5.357 -4.524 -15.088 1.00 60.31 H new ATOM 0 HA ARG A 49 7.622 -5.112 -16.886 1.00 74.34 H new ATOM 0 HB2 ARG A 49 6.463 -2.337 -16.473 1.00 72.52 H new ATOM 0 HB3 ARG A 49 7.721 -2.814 -17.596 1.00 72.52 H new ATOM 0 HG2 ARG A 49 5.692 -4.426 -18.450 1.00 55.53 H new ATOM 0 HG3 ARG A 49 4.766 -3.074 -17.830 1.00 55.53 H new ATOM 0 HD2 ARG A 49 6.758 -3.137 -20.085 1.00 74.43 H new ATOM 0 HD3 ARG A 49 5.154 -2.433 -20.047 1.00 74.43 H new ATOM 0 HE ARG A 49 7.660 -1.170 -19.188 1.00 72.23 H new ATOM 0 HH11 ARG A 49 4.136 -1.164 -18.983 1.00 51.14 H new ATOM 0 HH12 ARG A 49 4.049 0.541 -18.531 1.00 51.14 H new ATOM 0 HH21 ARG A 49 7.541 1.020 -18.606 1.00 70.24 H new ATOM 0 HH22 ARG A 49 5.969 1.773 -18.318 1.00 70.24 H new ATOM 750 N VAL A 50 9.249 -4.034 -15.268 1.00 23.54 N ATOM 751 CA VAL A 50 10.180 -3.697 -14.198 1.00 25.45 C ATOM 752 C VAL A 50 10.844 -2.349 -14.451 1.00 43.43 C ATOM 753 O VAL A 50 11.247 -2.045 -15.574 1.00 42.03 O ATOM 754 CB VAL A 50 11.272 -4.773 -14.043 1.00 73.44 C ATOM 755 CG1 VAL A 50 11.742 -4.854 -12.599 1.00 72.41 C ATOM 756 CG2 VAL A 50 10.760 -6.123 -14.523 1.00 33.34 C ATOM 0 H VAL A 50 9.694 -4.281 -16.152 1.00 23.54 H new ATOM 0 HA VAL A 50 9.598 -3.645 -13.278 1.00 25.45 H new ATOM 0 HB VAL A 50 12.125 -4.492 -14.661 1.00 73.44 H new ATOM 0 HG11 VAL A 50 12.513 -5.619 -12.510 1.00 72.41 H new ATOM 0 HG12 VAL A 50 12.150 -3.890 -12.295 1.00 72.41 H new ATOM 0 HG13 VAL A 50 10.900 -5.111 -11.956 1.00 72.41 H new ATOM 0 HG21 VAL A 50 11.544 -6.872 -14.407 1.00 33.34 H new ATOM 0 HG22 VAL A 50 9.891 -6.413 -13.933 1.00 33.34 H new ATOM 0 HG23 VAL A 50 10.479 -6.053 -15.574 1.00 33.34 H new ATOM 766 N ASP A 51 10.955 -1.543 -13.401 1.00 22.23 N ATOM 767 CA ASP A 51 11.572 -0.226 -13.509 1.00 21.23 C ATOM 768 C ASP A 51 12.605 -0.018 -12.406 1.00 23.02 C ATOM 769 O ASP A 51 12.432 -0.488 -11.281 1.00 33.00 O ATOM 770 CB ASP A 51 10.505 0.867 -13.438 1.00 42.53 C ATOM 771 CG ASP A 51 9.263 0.516 -14.233 1.00 14.15 C ATOM 772 OD1 ASP A 51 8.367 -0.149 -13.671 1.00 24.53 O ATOM 773 OD2 ASP A 51 9.185 0.908 -15.416 1.00 31.54 O ATOM 0 H ASP A 51 10.626 -1.779 -12.465 1.00 22.23 H new ATOM 0 HA ASP A 51 12.079 -0.167 -14.472 1.00 21.23 H new ATOM 0 HB2 ASP A 51 10.231 1.036 -12.397 1.00 42.53 H new ATOM 0 HB3 ASP A 51 10.921 1.802 -13.814 1.00 42.53 H new ATOM 778 N CYS A 52 13.681 0.688 -12.736 1.00 2.51 N ATOM 779 CA CYS A 52 14.744 0.958 -11.775 1.00 11.20 C ATOM 780 C CYS A 52 14.902 2.459 -11.546 1.00 23.50 C ATOM 781 O CYS A 52 14.040 3.249 -11.928 1.00 72.44 O ATOM 782 CB CYS A 52 16.066 0.363 -12.265 1.00 12.54 C ATOM 783 SG CYS A 52 16.336 -1.365 -11.758 1.00 25.25 S ATOM 0 H CYS A 52 13.840 1.084 -13.662 1.00 2.51 H new ATOM 0 HA CYS A 52 14.472 0.491 -10.829 1.00 11.20 H new ATOM 0 HB2 CYS A 52 16.097 0.420 -13.353 1.00 12.54 H new ATOM 0 HB3 CYS A 52 16.888 0.973 -11.890 1.00 12.54 H new ATOM 788 N GLN A 53 16.010 2.842 -10.920 1.00 43.21 N ATOM 789 CA GLN A 53 16.281 4.247 -10.640 1.00 43.30 C ATOM 790 C GLN A 53 16.462 5.035 -11.933 1.00 52.23 C ATOM 791 O GLN A 53 17.466 4.885 -12.630 1.00 71.43 O ATOM 792 CB GLN A 53 17.530 4.384 -9.767 1.00 62.54 C ATOM 793 CG GLN A 53 17.964 5.824 -9.546 1.00 75.30 C ATOM 794 CD GLN A 53 18.730 6.390 -10.725 1.00 54.40 C ATOM 795 OE1 GLN A 53 19.817 5.726 -11.100 1.00 51.33 O flip ATOM 796 NE2 GLN A 53 18.349 7.414 -11.293 1.00 13.15 N flip ATOM 0 H GLN A 53 16.734 2.200 -10.597 1.00 43.21 H new ATOM 0 HA GLN A 53 15.425 4.655 -10.103 1.00 43.30 H new ATOM 0 HB2 GLN A 53 17.340 3.918 -8.800 1.00 62.54 H new ATOM 0 HB3 GLN A 53 18.349 3.834 -10.230 1.00 62.54 H new ATOM 0 HG2 GLN A 53 17.084 6.440 -9.360 1.00 75.30 H new ATOM 0 HG3 GLN A 53 18.587 5.879 -8.653 1.00 75.30 H new ATOM 0 HE21 GLN A 53 17.508 7.893 -10.971 1.00 13.15 H new ATOM 0 HE22 GLN A 53 18.875 7.784 -12.085 1.00 13.15 H new ATOM 805 N THR A 54 15.482 5.877 -12.250 1.00 23.34 N ATOM 806 CA THR A 54 15.532 6.687 -13.460 1.00 10.22 C ATOM 807 C THR A 54 15.352 8.166 -13.139 1.00 10.55 C ATOM 808 O THR A 54 14.710 8.540 -12.156 1.00 70.54 O ATOM 809 CB THR A 54 14.450 6.257 -14.469 1.00 4.43 C ATOM 810 OG1 THR A 54 14.034 7.383 -15.250 1.00 13.04 O ATOM 811 CG2 THR A 54 13.250 5.658 -13.752 1.00 55.43 C ATOM 0 H THR A 54 14.644 6.015 -11.685 1.00 23.34 H new ATOM 0 HA THR A 54 16.515 6.531 -13.904 1.00 10.22 H new ATOM 0 HB THR A 54 14.876 5.498 -15.125 1.00 4.43 H new ATOM 0 HG1 THR A 54 13.347 7.101 -15.890 1.00 13.04 H new ATOM 0 HG21 THR A 54 12.499 5.362 -14.484 1.00 55.43 H new ATOM 0 HG22 THR A 54 13.566 4.784 -13.182 1.00 55.43 H new ATOM 0 HG23 THR A 54 12.824 6.398 -13.075 1.00 55.43 H new ATOM 819 N PRO A 55 15.931 9.031 -13.985 1.00 13.32 N ATOM 820 CA PRO A 55 15.847 10.485 -13.812 1.00 34.41 C ATOM 821 C PRO A 55 14.442 11.019 -14.071 1.00 62.13 C ATOM 822 O PRO A 55 13.813 10.678 -15.073 1.00 53.40 O ATOM 823 CB PRO A 55 16.826 11.024 -14.858 1.00 35.51 C ATOM 824 CG PRO A 55 16.887 9.962 -15.902 1.00 14.42 C ATOM 825 CD PRO A 55 16.711 8.657 -15.176 1.00 41.11 C ATOM 0 HA PRO A 55 16.083 10.789 -12.792 1.00 34.41 H new ATOM 0 HB2 PRO A 55 16.479 11.970 -15.275 1.00 35.51 H new ATOM 0 HB3 PRO A 55 17.808 11.209 -14.423 1.00 35.51 H new ATOM 0 HG2 PRO A 55 16.104 10.102 -16.648 1.00 14.42 H new ATOM 0 HG3 PRO A 55 17.840 9.989 -16.431 1.00 14.42 H new ATOM 0 HD2 PRO A 55 16.184 7.925 -15.788 1.00 41.11 H new ATOM 0 HD3 PRO A 55 17.670 8.215 -14.906 1.00 41.11 H new ATOM 833 N VAL A 56 13.956 11.859 -13.163 1.00 22.43 N ATOM 834 CA VAL A 56 12.626 12.442 -13.294 1.00 63.43 C ATOM 835 C VAL A 56 12.596 13.869 -12.759 1.00 23.32 C ATOM 836 O VAL A 56 13.517 14.650 -12.994 1.00 45.42 O ATOM 837 CB VAL A 56 11.570 11.603 -12.550 1.00 51.51 C ATOM 838 CG1 VAL A 56 11.716 11.773 -11.046 1.00 3.14 C ATOM 839 CG2 VAL A 56 10.170 11.987 -13.004 1.00 74.23 C ATOM 0 H VAL A 56 14.464 12.151 -12.328 1.00 22.43 H new ATOM 0 HA VAL A 56 12.388 12.452 -14.358 1.00 63.43 H new ATOM 0 HB VAL A 56 11.731 10.552 -12.790 1.00 51.51 H new ATOM 0 HG11 VAL A 56 10.962 11.173 -10.537 1.00 3.14 H new ATOM 0 HG12 VAL A 56 12.709 11.446 -10.738 1.00 3.14 H new ATOM 0 HG13 VAL A 56 11.582 12.823 -10.784 1.00 3.14 H new ATOM 0 HG21 VAL A 56 9.436 11.385 -12.469 1.00 74.23 H new ATOM 0 HG22 VAL A 56 9.996 13.042 -12.794 1.00 74.23 H new ATOM 0 HG23 VAL A 56 10.073 11.809 -14.075 1.00 74.23 H new TER 849 VAL A 56