USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 54 THR OG1 : rot 180:sc= -0.737 USER MOD Set 2.1: A 11 ASN : amide:sc= -2.88 K(o=-2.5,f=-4!) USER MOD Set 2.2: A 28 SER OG : rot 32:sc= 0.381 USER MOD Single : A 1 LYS N :NH3+ -162:sc= -0.0603 (180deg=-0.451) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 160:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 12 THR OG1 : rot -74:sc= 0.97 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 127:sc= 1.38 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! C(o=-2.1!,f=-2.3!) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.0115 F(o=-0.59,f=-0.011) USER MOD Single : A 25 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.116 F(o=-1.1,f=-0.12) 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 USER MOD Single : A 39 HIS :FLIP no HE2:sc= -0.246 F(o=-1.1,f=-0.25) USER MOD Single : A 40 HIS :FLIP no HD1:sc= 0.191 F(o=-1.5!,f=0.19) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.403 F(o=-1.9,f=-0.4) USER MOD Single : A 47 HIS : no HD1:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= 0.0787 (180deg=0.0205) USER MOD Single : A 53 GLN : amide:sc= -2.83! C(o=-2.8!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.562 1.500 -1.851 1.00 5.13 N ATOM 2 CA LYS A 1 2.139 0.278 -1.178 1.00 62.40 C ATOM 3 C LYS A 1 3.292 -0.716 -1.080 1.00 20.42 C ATOM 4 O LYS A 1 3.702 -1.101 0.016 1.00 54.03 O ATOM 5 CB LYS A 1 0.965 -0.359 -1.925 1.00 31.35 C ATOM 6 CG LYS A 1 -0.149 0.619 -2.254 1.00 41.42 C ATOM 7 CD LYS A 1 -0.764 1.209 -0.996 1.00 30.30 C ATOM 8 CE LYS A 1 -2.073 1.922 -1.297 1.00 50.30 C ATOM 9 NZ LYS A 1 -3.254 1.087 -0.945 1.00 32.43 N ATOM 0 H1 LYS A 1 1.885 2.262 -1.644 1.00 5.13 H new ATOM 0 H2 LYS A 1 3.506 1.774 -1.512 1.00 5.13 H new ATOM 0 H3 LYS A 1 2.597 1.337 -2.878 1.00 5.13 H new ATOM 0 HA LYS A 1 1.821 0.540 -0.169 1.00 62.40 H new ATOM 0 HB2 LYS A 1 1.332 -0.803 -2.850 1.00 31.35 H new ATOM 0 HB3 LYS A 1 0.558 -1.170 -1.321 1.00 31.35 H new ATOM 0 HG2 LYS A 1 0.243 1.421 -2.879 1.00 41.42 H new ATOM 0 HG3 LYS A 1 -0.920 0.112 -2.833 1.00 41.42 H new ATOM 0 HD2 LYS A 1 -0.939 0.416 -0.269 1.00 30.30 H new ATOM 0 HD3 LYS A 1 -0.063 1.909 -0.541 1.00 30.30 H new ATOM 0 HE2 LYS A 1 -2.112 2.859 -0.741 1.00 50.30 H new ATOM 0 HE3 LYS A 1 -2.112 2.178 -2.356 1.00 50.30 H new ATOM 0 HZ1 LYS A 1 -4.126 1.609 -1.165 1.00 32.43 H new ATOM 0 HZ2 LYS A 1 -3.231 0.204 -1.494 1.00 32.43 H new ATOM 0 HZ3 LYS A 1 -3.231 0.864 0.071 1.00 32.43 H new ATOM 23 N PHE A 2 3.812 -1.128 -2.231 1.00 44.24 N ATOM 24 CA PHE A 2 4.919 -2.077 -2.275 1.00 12.23 C ATOM 25 C PHE A 2 6.254 -1.350 -2.406 1.00 10.14 C ATOM 26 O PHE A 2 6.297 -0.130 -2.562 1.00 74.43 O ATOM 27 CB PHE A 2 4.738 -3.050 -3.442 1.00 4.14 C ATOM 28 CG PHE A 2 5.119 -2.467 -4.773 1.00 11.05 C ATOM 29 CD1 PHE A 2 6.383 -2.675 -5.299 1.00 64.40 C ATOM 30 CD2 PHE A 2 4.212 -1.710 -5.497 1.00 21.01 C ATOM 31 CE1 PHE A 2 6.737 -2.141 -6.524 1.00 12.23 C ATOM 32 CE2 PHE A 2 4.560 -1.173 -6.722 1.00 74.31 C ATOM 33 CZ PHE A 2 5.824 -1.388 -7.236 1.00 12.24 C ATOM 0 H PHE A 2 3.485 -0.820 -3.147 1.00 44.24 H new ATOM 0 HA PHE A 2 4.921 -2.638 -1.340 1.00 12.23 H new ATOM 0 HB2 PHE A 2 5.339 -3.940 -3.259 1.00 4.14 H new ATOM 0 HB3 PHE A 2 3.697 -3.371 -3.479 1.00 4.14 H new ATOM 0 HD1 PHE A 2 7.101 -3.262 -4.745 1.00 64.40 H new ATOM 0 HD2 PHE A 2 3.223 -1.538 -5.100 1.00 21.01 H new ATOM 0 HE1 PHE A 2 7.726 -2.312 -6.924 1.00 12.23 H new ATOM 0 HE2 PHE A 2 3.844 -0.585 -7.277 1.00 74.31 H new ATOM 0 HZ PHE A 2 6.098 -0.968 -8.193 1.00 12.24 H new ATOM 43 N GLY A 3 7.344 -2.109 -2.339 1.00 75.24 N ATOM 44 CA GLY A 3 8.666 -1.521 -2.451 1.00 75.04 C ATOM 45 C GLY A 3 9.754 -2.565 -2.598 1.00 62.51 C ATOM 46 O GLY A 3 9.733 -3.593 -1.922 1.00 62.34 O ATOM 0 H GLY A 3 7.335 -3.121 -2.209 1.00 75.24 H new ATOM 0 HA2 GLY A 3 8.691 -0.851 -3.311 1.00 75.04 H new ATOM 0 HA3 GLY A 3 8.866 -0.914 -1.568 1.00 75.04 H new ATOM 50 N GLY A 4 10.709 -2.303 -3.486 1.00 12.23 N ATOM 51 CA GLY A 4 11.796 -3.238 -3.704 1.00 64.42 C ATOM 52 C GLY A 4 13.154 -2.565 -3.679 1.00 23.34 C ATOM 53 O GLY A 4 13.248 -1.351 -3.504 1.00 3.12 O ATOM 0 H GLY A 4 10.748 -1.459 -4.058 1.00 12.23 H new ATOM 0 HA2 GLY A 4 11.764 -4.013 -2.938 1.00 64.42 H new ATOM 0 HA3 GLY A 4 11.657 -3.734 -4.665 1.00 64.42 H new ATOM 57 N GLU A 5 14.209 -3.356 -3.852 1.00 34.35 N ATOM 58 CA GLU A 5 15.568 -2.829 -3.845 1.00 10.54 C ATOM 59 C GLU A 5 16.202 -2.941 -5.228 1.00 41.51 C ATOM 60 O GLU A 5 15.830 -3.801 -6.026 1.00 70.04 O ATOM 61 CB GLU A 5 16.423 -3.574 -2.818 1.00 10.03 C ATOM 62 CG GLU A 5 15.716 -3.811 -1.494 1.00 11.42 C ATOM 63 CD GLU A 5 15.403 -5.275 -1.253 1.00 54.33 C ATOM 64 OE1 GLU A 5 14.454 -5.789 -1.882 1.00 41.24 O ATOM 65 OE2 GLU A 5 16.105 -5.906 -0.436 1.00 40.15 O ATOM 0 H GLU A 5 14.148 -4.364 -3.999 1.00 34.35 H new ATOM 0 HA GLU A 5 15.520 -1.775 -3.571 1.00 10.54 H new ATOM 0 HB2 GLU A 5 16.724 -4.534 -3.237 1.00 10.03 H new ATOM 0 HB3 GLU A 5 17.335 -3.006 -2.636 1.00 10.03 H new ATOM 0 HG2 GLU A 5 16.340 -3.438 -0.682 1.00 11.42 H new ATOM 0 HG3 GLU A 5 14.789 -3.237 -1.473 1.00 11.42 H new ATOM 72 N CYS A 6 17.162 -2.064 -5.505 1.00 73.22 N ATOM 73 CA CYS A 6 17.848 -2.062 -6.791 1.00 60.24 C ATOM 74 C CYS A 6 19.346 -2.289 -6.609 1.00 70.30 C ATOM 75 O CYS A 6 19.951 -1.783 -5.664 1.00 53.42 O ATOM 76 CB CYS A 6 17.607 -0.739 -7.520 1.00 13.52 C ATOM 77 SG CYS A 6 18.163 -0.732 -9.255 1.00 35.44 S ATOM 0 H CYS A 6 17.482 -1.346 -4.855 1.00 73.22 H new ATOM 0 HA CYS A 6 17.444 -2.878 -7.390 1.00 60.24 H new ATOM 0 HB2 CYS A 6 16.542 -0.509 -7.490 1.00 13.52 H new ATOM 0 HB3 CYS A 6 18.120 0.058 -6.982 1.00 13.52 H new ATOM 82 N SER A 7 19.938 -3.054 -7.521 1.00 21.45 N ATOM 83 CA SER A 7 21.364 -3.352 -7.459 1.00 3.11 C ATOM 84 C SER A 7 22.152 -2.431 -8.386 1.00 10.13 C ATOM 85 O SER A 7 21.622 -1.928 -9.377 1.00 41.43 O ATOM 86 CB SER A 7 21.619 -4.813 -7.836 1.00 51.41 C ATOM 87 OG SER A 7 22.614 -5.387 -7.007 1.00 65.24 O ATOM 0 H SER A 7 19.452 -3.478 -8.311 1.00 21.45 H new ATOM 0 HA SER A 7 21.701 -3.184 -6.436 1.00 3.11 H new ATOM 0 HB2 SER A 7 20.694 -5.382 -7.746 1.00 51.41 H new ATOM 0 HB3 SER A 7 21.930 -4.874 -8.879 1.00 51.41 H new ATOM 0 HG SER A 7 22.540 -6.364 -7.035 1.00 65.24 H new ATOM 93 N LEU A 8 23.420 -2.214 -8.056 1.00 25.51 N ATOM 94 CA LEU A 8 24.283 -1.354 -8.858 1.00 4.13 C ATOM 95 C LEU A 8 24.833 -2.107 -10.065 1.00 52.21 C ATOM 96 O LEU A 8 24.684 -1.667 -11.205 1.00 43.34 O ATOM 97 CB LEU A 8 25.437 -0.820 -8.007 1.00 22.32 C ATOM 98 CG LEU A 8 26.569 -0.130 -8.768 1.00 43.13 C ATOM 99 CD1 LEU A 8 26.011 0.725 -9.896 1.00 31.35 C ATOM 100 CD2 LEU A 8 27.411 0.715 -7.823 1.00 35.14 C ATOM 0 H LEU A 8 23.874 -2.622 -7.238 1.00 25.51 H new ATOM 0 HA LEU A 8 23.686 -0.516 -9.217 1.00 4.13 H new ATOM 0 HB2 LEU A 8 25.031 -0.115 -7.282 1.00 22.32 H new ATOM 0 HB3 LEU A 8 25.860 -1.651 -7.442 1.00 22.32 H new ATOM 0 HG LEU A 8 27.208 -0.898 -9.203 1.00 43.13 H new ATOM 0 HD11 LEU A 8 26.832 1.208 -10.426 1.00 31.35 H new ATOM 0 HD12 LEU A 8 25.453 0.095 -10.588 1.00 31.35 H new ATOM 0 HD13 LEU A 8 25.348 1.485 -9.483 1.00 31.35 H new ATOM 0 HD21 LEU A 8 28.212 1.198 -8.383 1.00 35.14 H new ATOM 0 HD22 LEU A 8 26.783 1.475 -7.358 1.00 35.14 H new ATOM 0 HD23 LEU A 8 27.842 0.078 -7.051 1.00 35.14 H new ATOM 112 N LYS A 9 25.467 -3.246 -9.807 1.00 54.23 N ATOM 113 CA LYS A 9 26.036 -4.063 -10.872 1.00 73.32 C ATOM 114 C LYS A 9 25.004 -5.048 -11.413 1.00 12.12 C ATOM 115 O LYS A 9 24.866 -5.215 -12.625 1.00 55.40 O ATOM 116 CB LYS A 9 27.262 -4.823 -10.360 1.00 52.34 C ATOM 117 CG LYS A 9 28.446 -3.925 -10.046 1.00 13.24 C ATOM 118 CD LYS A 9 28.705 -3.848 -8.550 1.00 43.24 C ATOM 119 CE LYS A 9 30.163 -3.530 -8.253 1.00 72.23 C ATOM 120 NZ LYS A 9 30.522 -3.842 -6.842 1.00 52.11 N ATOM 0 H LYS A 9 25.600 -3.624 -8.869 1.00 54.23 H new ATOM 0 HA LYS A 9 26.339 -3.400 -11.682 1.00 73.32 H new ATOM 0 HB2 LYS A 9 26.987 -5.376 -9.462 1.00 52.34 H new ATOM 0 HB3 LYS A 9 27.562 -5.558 -11.107 1.00 52.34 H new ATOM 0 HG2 LYS A 9 29.335 -4.303 -10.551 1.00 13.24 H new ATOM 0 HG3 LYS A 9 28.259 -2.925 -10.436 1.00 13.24 H new ATOM 0 HD2 LYS A 9 28.067 -3.083 -8.108 1.00 43.24 H new ATOM 0 HD3 LYS A 9 28.436 -4.796 -8.084 1.00 43.24 H new ATOM 0 HE2 LYS A 9 30.803 -4.101 -8.925 1.00 72.23 H new ATOM 0 HE3 LYS A 9 30.352 -2.475 -8.451 1.00 72.23 H new ATOM 0 HZ1 LYS A 9 31.523 -3.612 -6.679 1.00 52.11 H new ATOM 0 HZ2 LYS A 9 29.928 -3.279 -6.200 1.00 52.11 H new ATOM 0 HZ3 LYS A 9 30.366 -4.854 -6.660 1.00 52.11 H new ATOM 134 N HIS A 10 24.280 -5.697 -10.506 1.00 63.32 N ATOM 135 CA HIS A 10 23.259 -6.664 -10.893 1.00 31.12 C ATOM 136 C HIS A 10 21.911 -5.979 -11.097 1.00 3.50 C ATOM 137 O HIS A 10 20.863 -6.620 -11.042 1.00 62.32 O ATOM 138 CB HIS A 10 23.133 -7.757 -9.831 1.00 13.33 C ATOM 139 CG HIS A 10 24.450 -8.304 -9.375 1.00 3.12 C ATOM 140 ND1 HIS A 10 24.958 -9.508 -9.814 1.00 75.52 N ATOM 141 CD2 HIS A 10 25.367 -7.803 -8.514 1.00 41.33 C ATOM 142 CE1 HIS A 10 26.128 -9.725 -9.242 1.00 65.43 C ATOM 143 NE2 HIS A 10 26.400 -8.705 -8.449 1.00 43.11 N ATOM 0 H HIS A 10 24.382 -5.571 -9.499 1.00 63.32 H new ATOM 0 HA HIS A 10 23.563 -7.118 -11.836 1.00 31.12 H new ATOM 0 HB2 HIS A 10 22.598 -7.356 -8.970 1.00 13.33 H new ATOM 0 HB3 HIS A 10 22.529 -8.572 -10.230 1.00 13.33 H new ATOM 0 HD2 HIS A 10 25.299 -6.868 -7.978 1.00 41.33 H new ATOM 0 HE1 HIS A 10 26.756 -10.590 -9.397 1.00 65.43 H new ATOM 0 HE2 HIS A 10 27.241 -8.604 -7.881 1.00 43.11 H new ATOM 151 N ASN A 11 21.948 -4.671 -11.332 1.00 14.23 N ATOM 152 CA ASN A 11 20.729 -3.898 -11.543 1.00 31.04 C ATOM 153 C ASN A 11 19.514 -4.815 -11.641 1.00 75.02 C ATOM 154 O ASN A 11 19.084 -5.180 -12.736 1.00 71.21 O ATOM 155 CB ASN A 11 20.849 -3.054 -12.813 1.00 1.53 C ATOM 156 CG ASN A 11 19.723 -2.047 -12.947 1.00 34.14 C ATOM 157 OD1 ASN A 11 19.415 -1.314 -12.007 1.00 3.04 O ATOM 158 ND2 ASN A 11 19.101 -2.008 -14.119 1.00 74.03 N ATOM 0 H ASN A 11 22.808 -4.125 -11.381 1.00 14.23 H new ATOM 0 HA ASN A 11 20.595 -3.237 -10.687 1.00 31.04 H new ATOM 0 HB2 ASN A 11 21.804 -2.528 -12.808 1.00 1.53 H new ATOM 0 HB3 ASN A 11 20.851 -3.710 -13.683 1.00 1.53 H new ATOM 0 HD21 ASN A 11 18.334 -1.352 -14.268 1.00 74.03 H new ATOM 0 HD22 ASN A 11 19.390 -2.634 -14.871 1.00 74.03 H new ATOM 165 N THR A 12 18.962 -5.184 -10.489 1.00 42.01 N ATOM 166 CA THR A 12 17.797 -6.058 -10.445 1.00 20.33 C ATOM 167 C THR A 12 16.708 -5.478 -9.550 1.00 52.21 C ATOM 168 O THR A 12 16.966 -4.590 -8.737 1.00 13.11 O ATOM 169 CB THR A 12 18.168 -7.464 -9.936 1.00 5.12 C ATOM 170 OG1 THR A 12 19.240 -7.375 -8.990 1.00 34.24 O ATOM 171 CG2 THR A 12 18.578 -8.367 -11.090 1.00 10.51 C ATOM 0 H THR A 12 19.304 -4.891 -9.574 1.00 42.01 H new ATOM 0 HA THR A 12 17.422 -6.136 -11.466 1.00 20.33 H new ATOM 0 HB THR A 12 17.291 -7.894 -9.452 1.00 5.12 H new ATOM 0 HG1 THR A 12 20.079 -7.192 -9.462 1.00 34.24 H new ATOM 0 HG21 THR A 12 18.835 -9.354 -10.706 1.00 10.51 H new ATOM 0 HG22 THR A 12 17.751 -8.456 -11.794 1.00 10.51 H new ATOM 0 HG23 THR A 12 19.442 -7.939 -11.598 1.00 10.51 H new ATOM 179 N CYS A 13 15.489 -5.985 -9.704 1.00 43.15 N ATOM 180 CA CYS A 13 14.360 -5.517 -8.910 1.00 74.24 C ATOM 181 C CYS A 13 13.759 -6.658 -8.094 1.00 5.14 C ATOM 182 O CYS A 13 13.424 -7.713 -8.632 1.00 72.32 O ATOM 183 CB CYS A 13 13.289 -4.907 -9.818 1.00 24.03 C ATOM 184 SG CYS A 13 13.566 -3.151 -10.216 1.00 75.13 S ATOM 0 H CYS A 13 15.258 -6.720 -10.372 1.00 43.15 H new ATOM 0 HA CYS A 13 14.723 -4.753 -8.223 1.00 74.24 H new ATOM 0 HB2 CYS A 13 13.247 -5.477 -10.746 1.00 24.03 H new ATOM 0 HB3 CYS A 13 12.317 -5.011 -9.336 1.00 24.03 H new ATOM 189 N THR A 14 13.627 -6.438 -6.789 1.00 72.41 N ATOM 190 CA THR A 14 13.068 -7.447 -5.897 1.00 45.32 C ATOM 191 C THR A 14 11.980 -6.854 -5.010 1.00 2.24 C ATOM 192 O THR A 14 12.256 -6.023 -4.143 1.00 70.44 O ATOM 193 CB THR A 14 14.157 -8.073 -5.006 1.00 23.22 C ATOM 194 OG1 THR A 14 15.206 -8.611 -5.819 1.00 21.53 O ATOM 195 CG2 THR A 14 13.574 -9.171 -4.129 1.00 73.14 C ATOM 0 H THR A 14 13.899 -5.571 -6.327 1.00 72.41 H new ATOM 0 HA THR A 14 12.635 -8.223 -6.528 1.00 45.32 H new ATOM 0 HB THR A 14 14.561 -7.292 -4.362 1.00 23.22 H new ATOM 0 HG1 THR A 14 15.895 -9.006 -5.245 1.00 21.53 H new ATOM 0 HG21 THR A 14 14.362 -9.598 -3.509 1.00 73.14 H new ATOM 0 HG22 THR A 14 12.796 -8.752 -3.490 1.00 73.14 H new ATOM 0 HG23 THR A 14 13.145 -9.951 -4.759 1.00 73.14 H new ATOM 203 N TYR A 15 10.743 -7.285 -5.230 1.00 24.51 N ATOM 204 CA TYR A 15 9.613 -6.795 -4.451 1.00 33.55 C ATOM 205 C TYR A 15 8.783 -7.954 -3.906 1.00 63.50 C ATOM 206 O TYR A 15 8.931 -9.097 -4.341 1.00 32.41 O ATOM 207 CB TYR A 15 8.733 -5.883 -5.307 1.00 4.42 C ATOM 208 CG TYR A 15 8.012 -6.608 -6.420 1.00 51.54 C ATOM 209 CD1 TYR A 15 6.648 -6.861 -6.342 1.00 11.55 C ATOM 210 CD2 TYR A 15 8.694 -7.040 -7.551 1.00 30.42 C ATOM 211 CE1 TYR A 15 5.984 -7.523 -7.356 1.00 64.11 C ATOM 212 CE2 TYR A 15 8.039 -7.702 -8.571 1.00 35.32 C ATOM 213 CZ TYR A 15 6.684 -7.941 -8.469 1.00 30.52 C ATOM 214 OH TYR A 15 6.028 -8.602 -9.482 1.00 53.21 O ATOM 0 H TYR A 15 10.498 -7.973 -5.942 1.00 24.51 H new ATOM 0 HA TYR A 15 10.006 -6.225 -3.609 1.00 33.55 H new ATOM 0 HB2 TYR A 15 7.998 -5.396 -4.666 1.00 4.42 H new ATOM 0 HB3 TYR A 15 9.351 -5.096 -5.738 1.00 4.42 H new ATOM 0 HD1 TYR A 15 6.097 -6.534 -5.473 1.00 11.55 H new ATOM 0 HD2 TYR A 15 9.755 -6.855 -7.634 1.00 30.42 H new ATOM 0 HE1 TYR A 15 4.924 -7.712 -7.278 1.00 64.11 H new ATOM 0 HE2 TYR A 15 8.584 -8.031 -9.443 1.00 35.32 H new ATOM 0 HH TYR A 15 6.205 -8.152 -10.334 1.00 53.21 H new ATOM 224 N LEU A 16 7.910 -7.651 -2.952 1.00 21.21 N ATOM 225 CA LEU A 16 7.055 -8.666 -2.347 1.00 30.33 C ATOM 226 C LEU A 16 5.585 -8.271 -2.448 1.00 62.45 C ATOM 227 O LEU A 16 5.193 -7.182 -2.029 1.00 31.53 O ATOM 228 CB LEU A 16 7.438 -8.876 -0.881 1.00 21.13 C ATOM 229 CG LEU A 16 7.115 -7.722 0.069 1.00 33.43 C ATOM 230 CD1 LEU A 16 5.791 -7.968 0.776 1.00 32.12 C ATOM 231 CD2 LEU A 16 8.235 -7.535 1.082 1.00 63.13 C ATOM 0 H LEU A 16 7.776 -6.711 -2.581 1.00 21.21 H new ATOM 0 HA LEU A 16 7.200 -9.599 -2.892 1.00 30.33 H new ATOM 0 HB2 LEU A 16 6.932 -9.771 -0.519 1.00 21.13 H new ATOM 0 HB3 LEU A 16 8.509 -9.073 -0.831 1.00 21.13 H new ATOM 0 HG LEU A 16 7.027 -6.808 -0.518 1.00 33.43 H new ATOM 0 HD11 LEU A 16 5.577 -7.137 1.448 1.00 32.12 H new ATOM 0 HD12 LEU A 16 4.994 -8.051 0.037 1.00 32.12 H new ATOM 0 HD13 LEU A 16 5.851 -8.892 1.350 1.00 32.12 H new ATOM 0 HD21 LEU A 16 7.988 -6.710 1.750 1.00 63.13 H new ATOM 0 HD22 LEU A 16 8.356 -8.449 1.664 1.00 63.13 H new ATOM 0 HD23 LEU A 16 9.165 -7.313 0.559 1.00 63.13 H new ATOM 243 N LYS A 17 4.775 -9.164 -3.007 1.00 23.50 N ATOM 244 CA LYS A 17 3.348 -8.912 -3.161 1.00 75.24 C ATOM 245 C LYS A 17 2.536 -9.775 -2.200 1.00 54.51 C ATOM 246 O LYS A 17 2.218 -10.924 -2.500 1.00 34.50 O ATOM 247 CB LYS A 17 2.913 -9.188 -4.602 1.00 72.44 C ATOM 248 CG LYS A 17 1.411 -9.101 -4.812 1.00 31.20 C ATOM 249 CD LYS A 17 0.811 -10.463 -5.121 1.00 10.41 C ATOM 250 CE LYS A 17 0.619 -10.661 -6.617 1.00 4.13 C ATOM 251 NZ LYS A 17 -0.803 -10.936 -6.962 1.00 63.31 N ATOM 0 H LYS A 17 5.083 -10.069 -3.361 1.00 23.50 H new ATOM 0 HA LYS A 17 3.162 -7.864 -2.926 1.00 75.24 H new ATOM 0 HB2 LYS A 17 3.406 -8.476 -5.264 1.00 72.44 H new ATOM 0 HB3 LYS A 17 3.255 -10.182 -4.892 1.00 72.44 H new ATOM 0 HG2 LYS A 17 0.941 -8.690 -3.919 1.00 31.20 H new ATOM 0 HG3 LYS A 17 1.196 -8.414 -5.630 1.00 31.20 H new ATOM 0 HD2 LYS A 17 1.461 -11.245 -4.730 1.00 10.41 H new ATOM 0 HD3 LYS A 17 -0.149 -10.563 -4.614 1.00 10.41 H new ATOM 0 HE2 LYS A 17 0.956 -9.770 -7.147 1.00 4.13 H new ATOM 0 HE3 LYS A 17 1.242 -11.489 -6.957 1.00 4.13 H new ATOM 0 HZ1 LYS A 17 -0.892 -11.065 -7.990 1.00 63.31 H new ATOM 0 HZ2 LYS A 17 -1.117 -11.800 -6.476 1.00 63.31 H new ATOM 0 HZ3 LYS A 17 -1.394 -10.135 -6.661 1.00 63.31 H new ATOM 265 N GLY A 18 2.202 -9.210 -1.043 1.00 71.13 N ATOM 266 CA GLY A 18 1.429 -9.941 -0.057 1.00 33.52 C ATOM 267 C GLY A 18 2.297 -10.549 1.027 1.00 65.15 C ATOM 268 O GLY A 18 2.633 -9.887 2.007 1.00 12.34 O ATOM 0 H GLY A 18 2.453 -8.259 -0.772 1.00 71.13 H new ATOM 0 HA2 GLY A 18 0.701 -9.270 0.399 1.00 33.52 H new ATOM 0 HA3 GLY A 18 0.867 -10.732 -0.554 1.00 33.52 H new ATOM 272 N GLY A 19 2.662 -11.816 0.850 1.00 0.40 N ATOM 273 CA GLY A 19 3.492 -12.492 1.830 1.00 42.15 C ATOM 274 C GLY A 19 4.613 -13.286 1.190 1.00 63.54 C ATOM 275 O GLY A 19 5.084 -14.275 1.753 1.00 44.22 O ATOM 0 H GLY A 19 2.398 -12.385 0.046 1.00 0.40 H new ATOM 0 HA2 GLY A 19 3.916 -11.756 2.513 1.00 42.15 H new ATOM 0 HA3 GLY A 19 2.872 -13.161 2.427 1.00 42.15 H new ATOM 279 N LYS A 20 5.042 -12.856 0.008 1.00 52.11 N ATOM 280 CA LYS A 20 6.114 -13.533 -0.711 1.00 24.32 C ATOM 281 C LYS A 20 6.915 -12.544 -1.551 1.00 65.24 C ATOM 282 O LYS A 20 6.381 -11.542 -2.025 1.00 20.34 O ATOM 283 CB LYS A 20 5.540 -14.633 -1.607 1.00 44.01 C ATOM 284 CG LYS A 20 5.439 -15.985 -0.922 1.00 41.22 C ATOM 285 CD LYS A 20 6.803 -16.639 -0.775 1.00 14.00 C ATOM 286 CE LYS A 20 7.370 -16.437 0.622 1.00 50.23 C ATOM 287 NZ LYS A 20 7.287 -17.679 1.439 1.00 0.32 N ATOM 0 H LYS A 20 4.663 -12.040 -0.473 1.00 52.11 H new ATOM 0 HA LYS A 20 6.782 -13.983 0.023 1.00 24.32 H new ATOM 0 HB2 LYS A 20 4.549 -14.333 -1.947 1.00 44.01 H new ATOM 0 HB3 LYS A 20 6.166 -14.731 -2.494 1.00 44.01 H new ATOM 0 HG2 LYS A 20 4.985 -15.863 0.061 1.00 41.22 H new ATOM 0 HG3 LYS A 20 4.782 -16.637 -1.497 1.00 41.22 H new ATOM 0 HD2 LYS A 20 6.721 -17.705 -0.985 1.00 14.00 H new ATOM 0 HD3 LYS A 20 7.489 -16.221 -1.511 1.00 14.00 H new ATOM 0 HE2 LYS A 20 8.410 -16.119 0.549 1.00 50.23 H new ATOM 0 HE3 LYS A 20 6.826 -15.636 1.122 1.00 50.23 H new ATOM 0 HZ1 LYS A 20 7.683 -17.500 2.384 1.00 0.32 H new ATOM 0 HZ2 LYS A 20 6.292 -17.969 1.530 1.00 0.32 H new ATOM 0 HZ3 LYS A 20 7.827 -18.437 0.975 1.00 0.32 H new ATOM 301 N ASN A 21 8.200 -12.834 -1.734 1.00 13.31 N ATOM 302 CA ASN A 21 9.074 -11.970 -2.519 1.00 0.53 C ATOM 303 C ASN A 21 9.292 -12.541 -3.916 1.00 73.04 C ATOM 304 O ASN A 21 9.200 -13.751 -4.125 1.00 62.23 O ATOM 305 CB ASN A 21 10.420 -11.794 -1.812 1.00 53.32 C ATOM 306 CG ASN A 21 10.424 -10.612 -0.862 1.00 52.42 C ATOM 307 OD1 ASN A 21 9.800 -10.651 0.198 1.00 31.34 O ATOM 308 ND2 ASN A 21 11.129 -9.552 -1.240 1.00 1.32 N ATOM 0 H ASN A 21 8.658 -13.660 -1.349 1.00 13.31 H new ATOM 0 HA ASN A 21 8.591 -10.998 -2.615 1.00 0.53 H new ATOM 0 HB2 ASN A 21 10.658 -12.702 -1.258 1.00 53.32 H new ATOM 0 HB3 ASN A 21 11.204 -11.660 -2.557 1.00 53.32 H new ATOM 0 HD21 ASN A 21 11.168 -8.726 -0.643 1.00 1.32 H new ATOM 0 HD22 ASN A 21 11.631 -9.564 -2.128 1.00 1.32 H new ATOM 315 N HIS A 22 9.581 -11.662 -4.871 1.00 32.12 N ATOM 316 CA HIS A 22 9.813 -12.079 -6.249 1.00 40.12 C ATOM 317 C HIS A 22 11.111 -11.483 -6.785 1.00 63.44 C ATOM 318 O HIS A 22 11.697 -10.591 -6.172 1.00 51.11 O ATOM 319 CB HIS A 22 8.641 -11.658 -7.136 1.00 13.01 C ATOM 320 CG HIS A 22 7.324 -12.218 -6.693 1.00 51.34 C ATOM 321 ND1 HIS A 22 6.591 -11.982 -5.580 1.00 21.11 N flip ATOM 322 CD2 HIS A 22 6.612 -13.140 -7.431 1.00 53.44 C flip ATOM 323 CE1 HIS A 22 5.460 -12.757 -5.665 1.00 3.14 C flip ATOM 324 NE2 HIS A 22 5.497 -13.446 -6.792 1.00 43.34 N flip ATOM 0 H HIS A 22 9.660 -10.657 -4.716 1.00 32.12 H new ATOM 0 HA HIS A 22 9.898 -13.166 -6.264 1.00 40.12 H new ATOM 0 HB2 HIS A 22 8.578 -10.570 -7.149 1.00 13.01 H new ATOM 0 HB3 HIS A 22 8.837 -11.978 -8.159 1.00 13.01 H new ATOM 0 HD2 HIS A 22 6.918 -13.548 -8.383 1.00 53.44 H new ATOM 0 HE1 HIS A 22 4.669 -12.797 -4.930 1.00 3.14 H new ATOM 0 HE2 HIS A 22 4.786 -14.102 -7.114 1.00 43.34 H new ATOM 332 N VAL A 23 11.557 -11.984 -7.934 1.00 15.04 N ATOM 333 CA VAL A 23 12.785 -11.501 -8.553 1.00 22.43 C ATOM 334 C VAL A 23 12.552 -11.114 -10.008 1.00 54.54 C ATOM 335 O VAL A 23 11.937 -11.860 -10.770 1.00 72.02 O ATOM 336 CB VAL A 23 13.900 -12.562 -8.488 1.00 63.00 C ATOM 337 CG1 VAL A 23 15.154 -12.062 -9.189 1.00 61.34 C ATOM 338 CG2 VAL A 23 14.199 -12.933 -7.043 1.00 44.43 C ATOM 0 H VAL A 23 11.085 -12.724 -8.454 1.00 15.04 H new ATOM 0 HA VAL A 23 13.097 -10.620 -7.992 1.00 22.43 H new ATOM 0 HB VAL A 23 13.556 -13.458 -9.005 1.00 63.00 H new ATOM 0 HG11 VAL A 23 15.931 -12.825 -9.133 1.00 61.34 H new ATOM 0 HG12 VAL A 23 14.927 -11.851 -10.234 1.00 61.34 H new ATOM 0 HG13 VAL A 23 15.504 -11.151 -8.703 1.00 61.34 H new ATOM 0 HG21 VAL A 23 14.989 -13.684 -7.016 1.00 44.43 H new ATOM 0 HG22 VAL A 23 14.523 -12.046 -6.499 1.00 44.43 H new ATOM 0 HG23 VAL A 23 13.300 -13.336 -6.577 1.00 44.43 H new ATOM 348 N VAL A 24 13.047 -9.940 -10.389 1.00 70.33 N ATOM 349 CA VAL A 24 12.894 -9.453 -11.755 1.00 10.21 C ATOM 350 C VAL A 24 14.107 -8.636 -12.186 1.00 14.42 C ATOM 351 O VAL A 24 14.796 -8.045 -11.356 1.00 4.00 O ATOM 352 CB VAL A 24 11.627 -8.589 -11.904 1.00 23.21 C ATOM 353 CG1 VAL A 24 10.419 -9.461 -12.208 1.00 71.54 C ATOM 354 CG2 VAL A 24 11.396 -7.763 -10.648 1.00 52.30 C ATOM 0 H VAL A 24 13.557 -9.309 -9.771 1.00 70.33 H new ATOM 0 HA VAL A 24 12.804 -10.330 -12.396 1.00 10.21 H new ATOM 0 HB VAL A 24 11.771 -7.905 -12.740 1.00 23.21 H new ATOM 0 HG11 VAL A 24 9.534 -8.833 -12.310 1.00 71.54 H new ATOM 0 HG12 VAL A 24 10.587 -10.005 -13.138 1.00 71.54 H new ATOM 0 HG13 VAL A 24 10.269 -10.171 -11.395 1.00 71.54 H new ATOM 0 HG21 VAL A 24 10.497 -7.159 -10.770 1.00 52.30 H new ATOM 0 HG22 VAL A 24 11.273 -8.428 -9.793 1.00 52.30 H new ATOM 0 HG23 VAL A 24 12.252 -7.110 -10.479 1.00 52.30 H new ATOM 364 N ASN A 25 14.360 -8.606 -13.490 1.00 62.12 N ATOM 365 CA ASN A 25 15.491 -7.861 -14.032 1.00 55.34 C ATOM 366 C ASN A 25 15.046 -6.494 -14.545 1.00 35.41 C ATOM 367 O ASN A 25 13.926 -6.336 -15.033 1.00 31.43 O ATOM 368 CB ASN A 25 16.154 -8.650 -15.162 1.00 60.54 C ATOM 369 CG ASN A 25 17.631 -8.334 -15.299 1.00 30.41 C ATOM 370 OD1 ASN A 25 18.485 -9.103 -14.856 1.00 40.15 O ATOM 371 ND2 ASN A 25 17.938 -7.198 -15.914 1.00 23.24 N ATOM 0 H ASN A 25 13.798 -9.089 -14.191 1.00 62.12 H new ATOM 0 HA ASN A 25 16.213 -7.712 -13.230 1.00 55.34 H new ATOM 0 HB2 ASN A 25 16.029 -9.717 -14.978 1.00 60.54 H new ATOM 0 HB3 ASN A 25 15.649 -8.427 -16.102 1.00 60.54 H new ATOM 0 HD21 ASN A 25 18.915 -6.932 -16.035 1.00 23.24 H new ATOM 0 HD22 ASN A 25 17.197 -6.592 -16.265 1.00 23.24 H new ATOM 378 N CYS A 26 15.930 -5.509 -14.432 1.00 21.35 N ATOM 379 CA CYS A 26 15.630 -4.156 -14.883 1.00 42.10 C ATOM 380 C CYS A 26 16.269 -3.882 -16.241 1.00 41.44 C ATOM 381 O CYS A 26 17.486 -3.974 -16.397 1.00 30.00 O ATOM 382 CB CYS A 26 16.125 -3.133 -13.859 1.00 13.24 C ATOM 383 SG CYS A 26 14.793 -2.309 -12.928 1.00 31.44 S ATOM 0 H CYS A 26 16.861 -5.623 -14.031 1.00 21.35 H new ATOM 0 HA CYS A 26 14.549 -4.065 -14.984 1.00 42.10 H new ATOM 0 HB2 CYS A 26 16.791 -3.632 -13.155 1.00 13.24 H new ATOM 0 HB3 CYS A 26 16.716 -2.376 -14.374 1.00 13.24 H new ATOM 388 N GLY A 27 15.438 -3.543 -17.223 1.00 21.13 N ATOM 389 CA GLY A 27 15.939 -3.260 -18.555 1.00 24.31 C ATOM 390 C GLY A 27 16.539 -1.872 -18.666 1.00 73.43 C ATOM 391 O GLY A 27 15.973 -0.995 -19.319 1.00 32.14 O ATOM 0 H GLY A 27 14.427 -3.459 -17.119 1.00 21.13 H new ATOM 0 HA2 GLY A 27 16.693 -4.001 -18.821 1.00 24.31 H new ATOM 0 HA3 GLY A 27 15.126 -3.360 -19.274 1.00 24.31 H new ATOM 395 N SER A 28 17.686 -1.672 -18.027 1.00 5.13 N ATOM 396 CA SER A 28 18.360 -0.379 -18.052 1.00 42.14 C ATOM 397 C SER A 28 19.000 -0.127 -19.414 1.00 52.43 C ATOM 398 O SER A 28 19.827 -0.911 -19.879 1.00 10.54 O ATOM 399 CB SER A 28 19.425 -0.313 -16.956 1.00 62.10 C ATOM 400 OG SER A 28 20.401 -1.325 -17.132 1.00 21.53 O ATOM 0 H SER A 28 18.169 -2.389 -17.485 1.00 5.13 H new ATOM 0 HA SER A 28 17.614 0.395 -17.871 1.00 42.14 H new ATOM 0 HB2 SER A 28 19.905 0.666 -16.969 1.00 62.10 H new ATOM 0 HB3 SER A 28 18.954 -0.424 -15.979 1.00 62.10 H new ATOM 0 HG SER A 28 20.516 -1.506 -18.088 1.00 21.53 H new ATOM 406 N ALA A 29 18.610 0.974 -20.049 1.00 72.13 N ATOM 407 CA ALA A 29 19.146 1.332 -21.357 1.00 34.12 C ATOM 408 C ALA A 29 20.175 2.451 -21.241 1.00 15.34 C ATOM 409 O ALA A 29 21.367 2.235 -21.452 1.00 44.10 O ATOM 410 CB ALA A 29 18.020 1.742 -22.294 1.00 53.41 C ATOM 0 H ALA A 29 17.925 1.633 -19.679 1.00 72.13 H new ATOM 0 HA ALA A 29 19.646 0.456 -21.770 1.00 34.12 H new ATOM 0 HB1 ALA A 29 18.434 2.007 -23.267 1.00 53.41 H new ATOM 0 HB2 ALA A 29 17.323 0.912 -22.410 1.00 53.41 H new ATOM 0 HB3 ALA A 29 17.495 2.601 -21.877 1.00 53.41 H new ATOM 416 N ALA A 30 19.705 3.648 -20.904 1.00 54.12 N ATOM 417 CA ALA A 30 20.585 4.801 -20.759 1.00 15.01 C ATOM 418 C ALA A 30 20.805 5.142 -19.289 1.00 20.51 C ATOM 419 O ALA A 30 21.907 4.985 -18.764 1.00 73.14 O ATOM 420 CB ALA A 30 20.011 6.000 -21.500 1.00 33.40 C ATOM 0 H ALA A 30 18.720 3.844 -20.726 1.00 54.12 H new ATOM 0 HA ALA A 30 21.551 4.546 -21.195 1.00 15.01 H new ATOM 0 HB1 ALA A 30 20.679 6.854 -21.383 1.00 33.40 H new ATOM 0 HB2 ALA A 30 19.911 5.760 -22.559 1.00 33.40 H new ATOM 0 HB3 ALA A 30 19.032 6.246 -21.090 1.00 33.40 H new ATOM 426 N ASN A 31 19.750 5.609 -18.630 1.00 33.23 N ATOM 427 CA ASN A 31 19.829 5.973 -17.220 1.00 20.23 C ATOM 428 C ASN A 31 18.917 5.087 -16.377 1.00 32.30 C ATOM 429 O ASN A 31 18.862 5.218 -15.154 1.00 21.31 O ATOM 430 CB ASN A 31 19.449 7.443 -17.029 1.00 22.41 C ATOM 431 CG ASN A 31 18.366 7.889 -17.991 1.00 52.54 C ATOM 432 OD1 ASN A 31 17.221 7.219 -17.946 1.00 65.13 O flip ATOM 433 ND2 ASN A 31 18.556 8.827 -18.766 1.00 33.43 N flip ATOM 0 H ASN A 31 18.830 5.744 -19.050 1.00 33.23 H new ATOM 0 HA ASN A 31 20.857 5.824 -16.890 1.00 20.23 H new ATOM 0 HB2 ASN A 31 19.108 7.597 -16.005 1.00 22.41 H new ATOM 0 HB3 ASN A 31 20.333 8.065 -17.168 1.00 22.41 H new ATOM 0 HD21 ASN A 31 19.452 9.314 -18.767 1.00 33.43 H new ATOM 0 HD22 ASN A 31 17.817 9.117 -19.407 1.00 33.43 H new ATOM 440 N LYS A 32 18.202 4.184 -17.039 1.00 73.33 N ATOM 441 CA LYS A 32 17.293 3.274 -16.353 1.00 34.41 C ATOM 442 C LYS A 32 18.059 2.335 -15.426 1.00 41.32 C ATOM 443 O LYS A 32 17.463 1.538 -14.702 1.00 22.13 O ATOM 444 CB LYS A 32 16.489 2.459 -17.370 1.00 3.44 C ATOM 445 CG LYS A 32 15.064 2.951 -17.552 1.00 72.24 C ATOM 446 CD LYS A 32 15.005 4.466 -17.652 1.00 73.11 C ATOM 447 CE LYS A 32 14.054 4.916 -18.751 1.00 32.43 C ATOM 448 NZ LYS A 32 13.137 5.993 -18.284 1.00 63.34 N ATOM 0 H LYS A 32 18.235 4.063 -18.051 1.00 73.33 H new ATOM 0 HA LYS A 32 16.608 3.871 -15.752 1.00 34.41 H new ATOM 0 HB2 LYS A 32 17.000 2.488 -18.332 1.00 3.44 H new ATOM 0 HB3 LYS A 32 16.467 1.417 -17.052 1.00 3.44 H new ATOM 0 HG2 LYS A 32 14.638 2.509 -18.453 1.00 72.24 H new ATOM 0 HG3 LYS A 32 14.453 2.617 -16.713 1.00 72.24 H new ATOM 0 HD2 LYS A 32 14.683 4.882 -16.698 1.00 73.11 H new ATOM 0 HD3 LYS A 32 16.003 4.858 -17.850 1.00 73.11 H new ATOM 0 HE2 LYS A 32 14.629 5.274 -19.605 1.00 32.43 H new ATOM 0 HE3 LYS A 32 13.468 4.064 -19.096 1.00 32.43 H new ATOM 0 HZ1 LYS A 32 12.505 6.272 -19.061 1.00 63.34 H new ATOM 0 HZ2 LYS A 32 12.570 5.644 -17.485 1.00 63.34 H new ATOM 0 HZ3 LYS A 32 13.695 6.816 -17.979 1.00 63.34 H new ATOM 462 N LYS A 33 19.384 2.437 -15.453 1.00 33.51 N ATOM 463 CA LYS A 33 20.233 1.599 -14.613 1.00 55.45 C ATOM 464 C LYS A 33 20.330 2.167 -13.201 1.00 31.20 C ATOM 465 O LYS A 33 19.838 3.261 -12.925 1.00 55.33 O ATOM 466 CB LYS A 33 21.631 1.481 -15.224 1.00 73.43 C ATOM 467 CG LYS A 33 22.251 2.818 -15.588 1.00 41.42 C ATOM 468 CD LYS A 33 23.632 2.978 -14.975 1.00 11.15 C ATOM 469 CE LYS A 33 24.165 4.390 -15.161 1.00 51.43 C ATOM 470 NZ LYS A 33 25.648 4.444 -15.042 1.00 23.32 N ATOM 0 H LYS A 33 19.893 3.091 -16.047 1.00 33.51 H new ATOM 0 HA LYS A 33 19.783 0.608 -14.557 1.00 55.45 H new ATOM 0 HB2 LYS A 33 22.284 0.967 -14.519 1.00 73.43 H new ATOM 0 HB3 LYS A 33 21.576 0.860 -16.118 1.00 73.43 H new ATOM 0 HG2 LYS A 33 22.321 2.904 -16.672 1.00 41.42 H new ATOM 0 HG3 LYS A 33 21.604 3.625 -15.245 1.00 41.42 H new ATOM 0 HD2 LYS A 33 23.589 2.742 -13.912 1.00 11.15 H new ATOM 0 HD3 LYS A 33 24.319 2.266 -15.432 1.00 11.15 H new ATOM 0 HE2 LYS A 33 23.865 4.765 -16.140 1.00 51.43 H new ATOM 0 HE3 LYS A 33 23.717 5.048 -14.417 1.00 51.43 H new ATOM 0 HZ1 LYS A 33 25.972 5.423 -15.175 1.00 23.32 H new ATOM 0 HZ2 LYS A 33 25.933 4.110 -14.099 1.00 23.32 H new ATOM 0 HZ3 LYS A 33 26.077 3.836 -15.769 1.00 23.32 H new ATOM 484 N CYS A 34 20.969 1.417 -12.310 1.00 21.33 N ATOM 485 CA CYS A 34 21.132 1.845 -10.926 1.00 24.23 C ATOM 486 C CYS A 34 22.588 2.195 -10.633 1.00 44.50 C ATOM 487 O CYS A 34 23.502 1.712 -11.302 1.00 20.32 O ATOM 488 CB CYS A 34 20.659 0.747 -9.971 1.00 70.10 C ATOM 489 SG CYS A 34 18.970 0.993 -9.334 1.00 60.12 S ATOM 0 H CYS A 34 21.383 0.509 -12.522 1.00 21.33 H new ATOM 0 HA CYS A 34 20.524 2.737 -10.774 1.00 24.23 H new ATOM 0 HB2 CYS A 34 20.705 -0.213 -10.486 1.00 70.10 H new ATOM 0 HB3 CYS A 34 21.349 0.691 -9.129 1.00 70.10 H new ATOM 494 N LYS A 35 22.797 3.040 -9.629 1.00 23.03 N ATOM 495 CA LYS A 35 24.141 3.455 -9.245 1.00 2.53 C ATOM 496 C LYS A 35 24.460 3.017 -7.819 1.00 33.01 C ATOM 497 O LYS A 35 25.624 2.961 -7.422 1.00 15.21 O ATOM 498 CB LYS A 35 24.282 4.975 -9.366 1.00 33.41 C ATOM 499 CG LYS A 35 25.314 5.410 -10.391 1.00 50.04 C ATOM 500 CD LYS A 35 26.697 5.530 -9.774 1.00 63.30 C ATOM 501 CE LYS A 35 26.945 6.928 -9.229 1.00 23.21 C ATOM 502 NZ LYS A 35 28.376 7.139 -8.875 1.00 1.34 N ATOM 0 H LYS A 35 22.052 3.451 -9.066 1.00 23.03 H new ATOM 0 HA LYS A 35 24.849 2.975 -9.921 1.00 2.53 H new ATOM 0 HB2 LYS A 35 23.315 5.401 -9.633 1.00 33.41 H new ATOM 0 HB3 LYS A 35 24.553 5.385 -8.393 1.00 33.41 H new ATOM 0 HG2 LYS A 35 25.341 4.690 -11.209 1.00 50.04 H new ATOM 0 HG3 LYS A 35 25.021 6.369 -10.819 1.00 50.04 H new ATOM 0 HD2 LYS A 35 26.802 4.801 -8.970 1.00 63.30 H new ATOM 0 HD3 LYS A 35 27.452 5.291 -10.522 1.00 63.30 H new ATOM 0 HE2 LYS A 35 26.642 7.666 -9.971 1.00 23.21 H new ATOM 0 HE3 LYS A 35 26.325 7.089 -8.347 1.00 23.21 H new ATOM 0 HZ1 LYS A 35 28.504 8.103 -8.507 1.00 1.34 H new ATOM 0 HZ2 LYS A 35 28.659 6.451 -8.148 1.00 1.34 H new ATOM 0 HZ3 LYS A 35 28.966 7.010 -9.722 1.00 1.34 H new ATOM 516 N SER A 36 23.418 2.705 -7.054 1.00 4.42 N ATOM 517 CA SER A 36 23.588 2.274 -5.671 1.00 74.12 C ATOM 518 C SER A 36 22.853 0.961 -5.418 1.00 62.32 C ATOM 519 O SER A 36 21.666 0.833 -5.718 1.00 61.24 O ATOM 520 CB SER A 36 23.076 3.351 -4.712 1.00 74.44 C ATOM 521 OG SER A 36 24.139 4.156 -4.235 1.00 64.10 O ATOM 0 H SER A 36 22.448 2.743 -7.368 1.00 4.42 H new ATOM 0 HA SER A 36 24.652 2.116 -5.493 1.00 74.12 H new ATOM 0 HB2 SER A 36 22.342 3.976 -5.221 1.00 74.44 H new ATOM 0 HB3 SER A 36 22.566 2.881 -3.871 1.00 74.44 H new ATOM 0 HG SER A 36 23.785 4.837 -3.626 1.00 64.10 H new ATOM 527 N ASP A 37 23.568 -0.012 -4.864 1.00 62.23 N ATOM 528 CA ASP A 37 22.986 -1.316 -4.569 1.00 72.22 C ATOM 529 C ASP A 37 21.881 -1.194 -3.525 1.00 11.05 C ATOM 530 O ASP A 37 20.939 -1.987 -3.507 1.00 42.21 O ATOM 531 CB ASP A 37 24.066 -2.281 -4.077 1.00 74.22 C ATOM 532 CG ASP A 37 24.735 -1.801 -2.804 1.00 73.24 C ATOM 533 OD1 ASP A 37 25.285 -0.680 -2.809 1.00 52.24 O ATOM 534 OD2 ASP A 37 24.708 -2.546 -1.803 1.00 33.40 O ATOM 0 H ASP A 37 24.552 0.078 -4.610 1.00 62.23 H new ATOM 0 HA ASP A 37 22.551 -1.709 -5.488 1.00 72.22 H new ATOM 0 HB2 ASP A 37 23.622 -3.261 -3.903 1.00 74.22 H new ATOM 0 HB3 ASP A 37 24.819 -2.406 -4.855 1.00 74.22 H new ATOM 539 N ARG A 38 22.004 -0.197 -2.655 1.00 13.42 N ATOM 540 CA ARG A 38 21.017 0.028 -1.605 1.00 72.34 C ATOM 541 C ARG A 38 19.813 0.793 -2.146 1.00 75.02 C ATOM 542 O ARG A 38 18.752 0.824 -1.521 1.00 53.24 O ATOM 543 CB ARG A 38 21.644 0.799 -0.442 1.00 70.53 C ATOM 544 CG ARG A 38 22.999 0.259 -0.014 1.00 72.22 C ATOM 545 CD ARG A 38 24.128 1.183 -0.444 1.00 74.42 C ATOM 546 NE ARG A 38 24.088 2.460 0.262 1.00 44.30 N ATOM 547 CZ ARG A 38 24.928 3.461 0.018 1.00 35.22 C ATOM 548 NH1 ARG A 38 25.866 3.332 -0.910 1.00 11.24 N ATOM 549 NH2 ARG A 38 24.828 4.593 0.703 1.00 45.23 N ATOM 0 H ARG A 38 22.777 0.468 -2.656 1.00 13.42 H new ATOM 0 HA ARG A 38 20.678 -0.944 -1.246 1.00 72.34 H new ATOM 0 HB2 ARG A 38 21.753 1.845 -0.727 1.00 70.53 H new ATOM 0 HB3 ARG A 38 20.965 0.770 0.410 1.00 70.53 H new ATOM 0 HG2 ARG A 38 23.018 0.139 1.069 1.00 72.22 H new ATOM 0 HG3 ARG A 38 23.151 -0.730 -0.447 1.00 72.22 H new ATOM 0 HD2 ARG A 38 25.085 0.696 -0.259 1.00 74.42 H new ATOM 0 HD3 ARG A 38 24.063 1.360 -1.518 1.00 74.42 H new ATOM 0 HE ARG A 38 23.377 2.591 0.981 1.00 44.30 H new ATOM 0 HH11 ARG A 38 25.944 2.463 -1.439 1.00 11.24 H new ATOM 0 HH12 ARG A 38 26.509 4.102 -1.095 1.00 11.24 H new ATOM 0 HH21 ARG A 38 24.107 4.695 1.417 1.00 45.23 H new ATOM 0 HH22 ARG A 38 25.473 5.361 0.516 1.00 45.23 H new ATOM 563 N HIS A 39 19.984 1.410 -3.311 1.00 62.22 N ATOM 564 CA HIS A 39 18.912 2.175 -3.936 1.00 55.24 C ATOM 565 C HIS A 39 17.639 1.340 -4.043 1.00 42.12 C ATOM 566 O HIS A 39 17.673 0.117 -3.900 1.00 11.40 O ATOM 567 CB HIS A 39 19.340 2.654 -5.324 1.00 74.51 C ATOM 568 CG HIS A 39 18.810 4.009 -5.680 1.00 61.53 C ATOM 569 ND1 HIS A 39 17.594 4.393 -6.133 1.00 0.44 N flip ATOM 570 CD2 HIS A 39 19.564 5.159 -5.588 1.00 71.22 C flip ATOM 571 CE1 HIS A 39 17.634 5.755 -6.303 1.00 51.15 C flip ATOM 572 NE2 HIS A 39 18.834 6.193 -5.966 1.00 62.20 N flip ATOM 0 H HIS A 39 20.855 1.395 -3.841 1.00 62.22 H new ATOM 0 HA HIS A 39 18.705 3.042 -3.309 1.00 55.24 H new ATOM 0 HB2 HIS A 39 20.429 2.675 -5.372 1.00 74.51 H new ATOM 0 HB3 HIS A 39 19.001 1.933 -6.068 1.00 74.51 H new ATOM 0 HD1 HIS A 39 16.796 3.784 -6.314 1.00 0.44 H new ATOM 0 HD2 HIS A 39 20.591 5.207 -5.258 1.00 71.22 H new ATOM 0 HE1 HIS A 39 16.818 6.368 -6.655 1.00 51.15 H new ATOM 580 N HIS A 40 16.518 2.008 -4.295 1.00 12.20 N ATOM 581 CA HIS A 40 15.234 1.327 -4.421 1.00 1.23 C ATOM 582 C HIS A 40 14.755 1.334 -5.869 1.00 62.13 C ATOM 583 O HIS A 40 15.163 2.181 -6.665 1.00 73.30 O ATOM 584 CB HIS A 40 14.190 1.992 -3.523 1.00 41.21 C ATOM 585 CG HIS A 40 14.750 3.078 -2.656 1.00 73.22 C ATOM 586 ND1 HIS A 40 15.270 4.286 -2.975 1.00 42.13 N flip ATOM 587 CD2 HIS A 40 14.819 2.983 -1.282 1.00 53.04 C flip ATOM 588 CE1 HIS A 40 15.639 4.894 -1.801 1.00 20.23 C flip ATOM 589 NE2 HIS A 40 15.356 4.087 -0.794 1.00 31.45 N flip ATOM 0 H HIS A 40 16.472 3.020 -4.416 1.00 12.20 H new ATOM 0 HA HIS A 40 15.367 0.292 -4.106 1.00 1.23 H new ATOM 0 HB2 HIS A 40 13.398 2.408 -4.146 1.00 41.21 H new ATOM 0 HB3 HIS A 40 13.731 1.233 -2.890 1.00 41.21 H new ATOM 0 HD2 HIS A 40 14.486 2.139 -0.697 1.00 53.04 H new ATOM 0 HE1 HIS A 40 16.088 5.873 -1.715 1.00 20.23 H new ATOM 0 HE2 HIS A 40 15.524 4.283 0.193 1.00 31.45 H new ATOM 597 N CYS A 41 13.889 0.384 -6.205 1.00 54.23 N ATOM 598 CA CYS A 41 13.355 0.279 -7.558 1.00 12.22 C ATOM 599 C CYS A 41 11.833 0.167 -7.535 1.00 1.22 C ATOM 600 O CYS A 41 11.234 -0.061 -6.485 1.00 31.43 O ATOM 601 CB CYS A 41 13.956 -0.933 -8.273 1.00 15.40 C ATOM 602 SG CYS A 41 12.844 -2.373 -8.356 1.00 71.41 S ATOM 0 H CYS A 41 13.542 -0.325 -5.559 1.00 54.23 H new ATOM 0 HA CYS A 41 13.627 1.184 -8.101 1.00 12.22 H new ATOM 0 HB2 CYS A 41 14.234 -0.643 -9.286 1.00 15.40 H new ATOM 0 HB3 CYS A 41 14.874 -1.225 -7.762 1.00 15.40 H new ATOM 607 N GLU A 42 11.216 0.330 -8.701 1.00 35.22 N ATOM 608 CA GLU A 42 9.764 0.247 -8.814 1.00 1.53 C ATOM 609 C GLU A 42 9.359 -0.715 -9.926 1.00 74.21 C ATOM 610 O GLU A 42 9.976 -0.746 -10.991 1.00 10.10 O ATOM 611 CB GLU A 42 9.172 1.633 -9.082 1.00 33.42 C ATOM 612 CG GLU A 42 9.419 2.628 -7.961 1.00 23.23 C ATOM 613 CD GLU A 42 8.149 3.003 -7.222 1.00 70.43 C ATOM 614 OE1 GLU A 42 8.132 2.892 -5.978 1.00 43.43 O ATOM 615 OE2 GLU A 42 7.172 3.405 -7.888 1.00 2.55 O ATOM 0 H GLU A 42 11.698 0.520 -9.580 1.00 35.22 H new ATOM 0 HA GLU A 42 9.372 -0.132 -7.870 1.00 1.53 H new ATOM 0 HB2 GLU A 42 9.595 2.027 -10.006 1.00 33.42 H new ATOM 0 HB3 GLU A 42 8.098 1.536 -9.240 1.00 33.42 H new ATOM 0 HG2 GLU A 42 10.134 2.204 -7.255 1.00 23.23 H new ATOM 0 HG3 GLU A 42 9.874 3.529 -8.374 1.00 23.23 H new ATOM 622 N TYR A 43 8.318 -1.500 -9.671 1.00 13.11 N ATOM 623 CA TYR A 43 7.831 -2.466 -10.648 1.00 71.05 C ATOM 624 C TYR A 43 6.332 -2.301 -10.878 1.00 13.12 C ATOM 625 O TYR A 43 5.542 -2.321 -9.933 1.00 40.45 O ATOM 626 CB TYR A 43 8.133 -3.891 -10.182 1.00 71.22 C ATOM 627 CG TYR A 43 7.423 -4.955 -10.989 1.00 22.34 C ATOM 628 CD1 TYR A 43 6.193 -5.458 -10.582 1.00 3.12 C ATOM 629 CD2 TYR A 43 7.983 -5.459 -12.156 1.00 54.34 C ATOM 630 CE1 TYR A 43 5.541 -6.431 -11.315 1.00 4.32 C ATOM 631 CE2 TYR A 43 7.337 -6.430 -12.897 1.00 22.25 C ATOM 632 CZ TYR A 43 6.117 -6.913 -12.472 1.00 21.24 C ATOM 633 OH TYR A 43 5.472 -7.882 -13.205 1.00 73.13 O ATOM 0 H TYR A 43 7.795 -1.486 -8.795 1.00 13.11 H new ATOM 0 HA TYR A 43 8.347 -2.282 -11.590 1.00 71.05 H new ATOM 0 HB2 TYR A 43 9.208 -4.062 -10.237 1.00 71.22 H new ATOM 0 HB3 TYR A 43 7.847 -3.990 -9.135 1.00 71.22 H new ATOM 0 HD1 TYR A 43 5.739 -5.082 -9.677 1.00 3.12 H new ATOM 0 HD2 TYR A 43 8.940 -5.085 -12.490 1.00 54.34 H new ATOM 0 HE1 TYR A 43 4.586 -6.812 -10.984 1.00 4.32 H new ATOM 0 HE2 TYR A 43 7.785 -6.809 -13.804 1.00 22.25 H new ATOM 0 HH TYR A 43 6.011 -8.111 -13.991 1.00 73.13 H new ATOM 643 N ASP A 44 5.947 -2.139 -12.139 1.00 3.41 N ATOM 644 CA ASP A 44 4.543 -1.972 -12.495 1.00 10.32 C ATOM 645 C ASP A 44 3.847 -3.324 -12.611 1.00 22.44 C ATOM 646 O ASP A 44 3.925 -3.986 -13.645 1.00 53.33 O ATOM 647 CB ASP A 44 4.416 -1.205 -13.812 1.00 2.41 C ATOM 648 CG ASP A 44 4.857 0.240 -13.685 1.00 41.31 C ATOM 649 OD1 ASP A 44 4.722 0.991 -14.674 1.00 13.41 O ATOM 650 OD2 ASP A 44 5.337 0.620 -12.597 1.00 12.52 O ATOM 0 H ASP A 44 6.588 -2.120 -12.932 1.00 3.41 H new ATOM 0 HA ASP A 44 4.059 -1.401 -11.703 1.00 10.32 H new ATOM 0 HB2 ASP A 44 5.016 -1.699 -14.576 1.00 2.41 H new ATOM 0 HB3 ASP A 44 3.380 -1.237 -14.150 1.00 2.41 H new ATOM 655 N GLU A 45 3.169 -3.729 -11.541 1.00 40.11 N ATOM 656 CA GLU A 45 2.462 -5.004 -11.523 1.00 54.23 C ATOM 657 C GLU A 45 1.260 -4.973 -12.464 1.00 4.20 C ATOM 658 O GLU A 45 0.795 -6.014 -12.929 1.00 40.44 O ATOM 659 CB GLU A 45 2.002 -5.338 -10.102 1.00 41.45 C ATOM 660 CG GLU A 45 3.142 -5.447 -9.104 1.00 1.21 C ATOM 661 CD GLU A 45 2.665 -5.396 -7.666 1.00 34.44 C ATOM 662 OE1 GLU A 45 2.630 -6.462 -7.015 1.00 71.01 O ATOM 663 OE2 GLU A 45 2.326 -4.292 -7.191 1.00 33.53 O ATOM 0 H GLU A 45 3.095 -3.193 -10.676 1.00 40.11 H new ATOM 0 HA GLU A 45 3.150 -5.777 -11.865 1.00 54.23 H new ATOM 0 HB2 GLU A 45 1.307 -4.570 -9.764 1.00 41.45 H new ATOM 0 HB3 GLU A 45 1.453 -6.280 -10.119 1.00 41.45 H new ATOM 0 HG2 GLU A 45 3.679 -6.381 -9.272 1.00 1.21 H new ATOM 0 HG3 GLU A 45 3.850 -4.637 -9.277 1.00 1.21 H new ATOM 670 N HIS A 46 0.763 -3.771 -12.739 1.00 74.31 N ATOM 671 CA HIS A 46 -0.385 -3.604 -13.624 1.00 44.52 C ATOM 672 C HIS A 46 0.050 -3.625 -15.087 1.00 12.04 C ATOM 673 O HIS A 46 -0.706 -4.046 -15.963 1.00 63.12 O ATOM 674 CB HIS A 46 -1.107 -2.292 -13.314 1.00 34.41 C ATOM 675 CG HIS A 46 -0.365 -1.076 -13.774 1.00 50.21 C ATOM 676 ND1 HIS A 46 0.925 -0.706 -13.596 1.00 43.53 N flip ATOM 677 CD2 HIS A 46 -0.953 -0.070 -14.511 1.00 52.32 C flip ATOM 678 CE1 HIS A 46 1.091 0.504 -14.224 1.00 32.05 C flip ATOM 679 NE2 HIS A 46 -0.056 0.866 -14.769 1.00 5.32 N flip ATOM 0 H HIS A 46 1.136 -2.900 -12.363 1.00 74.31 H new ATOM 0 HA HIS A 46 -1.069 -4.436 -13.454 1.00 44.52 H new ATOM 0 HB2 HIS A 46 -2.090 -2.308 -13.785 1.00 34.41 H new ATOM 0 HB3 HIS A 46 -1.271 -2.222 -12.239 1.00 34.41 H new ATOM 0 HD2 HIS A 46 -1.985 -0.050 -14.828 1.00 52.32 H new ATOM 0 HE1 HIS A 46 2.011 1.068 -14.265 1.00 32.05 H new ATOM 0 HE2 HIS A 46 -0.222 1.722 -15.299 1.00 5.32 H new ATOM 687 N HIS A 47 1.271 -3.168 -15.343 1.00 3.50 N ATOM 688 CA HIS A 47 1.806 -3.134 -16.700 1.00 21.14 C ATOM 689 C HIS A 47 2.748 -4.310 -16.941 1.00 51.24 C ATOM 690 O HIS A 47 3.204 -4.533 -18.063 1.00 24.12 O ATOM 691 CB HIS A 47 2.541 -1.817 -16.948 1.00 45.12 C ATOM 692 CG HIS A 47 2.257 -1.216 -18.290 1.00 72.03 C ATOM 693 ND1 HIS A 47 3.212 -1.093 -19.278 1.00 35.14 N ATOM 694 CD2 HIS A 47 1.115 -0.704 -18.807 1.00 4.22 C ATOM 695 CE1 HIS A 47 2.670 -0.530 -20.343 1.00 1.32 C ATOM 696 NE2 HIS A 47 1.399 -0.284 -20.083 1.00 54.13 N ATOM 0 H HIS A 47 1.909 -2.816 -14.629 1.00 3.50 H new ATOM 0 HA HIS A 47 0.971 -3.211 -17.396 1.00 21.14 H new ATOM 0 HB2 HIS A 47 2.262 -1.103 -16.173 1.00 45.12 H new ATOM 0 HB3 HIS A 47 3.614 -1.986 -16.854 1.00 45.12 H new ATOM 0 HD2 HIS A 47 0.159 -0.638 -18.309 1.00 4.22 H new ATOM 0 HE1 HIS A 47 3.180 -0.309 -21.269 1.00 1.32 H new ATOM 0 HE2 HIS A 47 0.736 0.148 -20.726 1.00 54.13 H new ATOM 704 N LYS A 48 3.036 -5.059 -15.882 1.00 52.52 N ATOM 705 CA LYS A 48 3.923 -6.212 -15.978 1.00 53.21 C ATOM 706 C LYS A 48 5.307 -5.795 -16.464 1.00 41.40 C ATOM 707 O LYS A 48 5.946 -6.511 -17.235 1.00 5.32 O ATOM 708 CB LYS A 48 3.332 -7.258 -16.926 1.00 32.23 C ATOM 709 CG LYS A 48 1.818 -7.354 -16.858 1.00 35.23 C ATOM 710 CD LYS A 48 1.347 -7.773 -15.475 1.00 12.11 C ATOM 711 CE LYS A 48 -0.114 -7.414 -15.251 1.00 11.30 C ATOM 712 NZ LYS A 48 -0.729 -8.237 -14.173 1.00 62.32 N ATOM 0 H LYS A 48 2.668 -4.888 -14.946 1.00 52.52 H new ATOM 0 HA LYS A 48 4.022 -6.646 -14.983 1.00 53.21 H new ATOM 0 HB2 LYS A 48 3.627 -7.018 -17.948 1.00 32.23 H new ATOM 0 HB3 LYS A 48 3.760 -8.232 -16.691 1.00 32.23 H new ATOM 0 HG2 LYS A 48 1.380 -6.390 -17.116 1.00 35.23 H new ATOM 0 HG3 LYS A 48 1.465 -8.073 -17.597 1.00 35.23 H new ATOM 0 HD2 LYS A 48 1.481 -8.848 -15.354 1.00 12.11 H new ATOM 0 HD3 LYS A 48 1.962 -7.288 -14.717 1.00 12.11 H new ATOM 0 HE2 LYS A 48 -0.193 -6.358 -14.991 1.00 11.30 H new ATOM 0 HE3 LYS A 48 -0.669 -7.557 -16.178 1.00 11.30 H new ATOM 0 HZ1 LYS A 48 -1.764 -8.219 -14.271 1.00 62.32 H new ATOM 0 HZ2 LYS A 48 -0.391 -9.218 -14.249 1.00 62.32 H new ATOM 0 HZ3 LYS A 48 -0.462 -7.850 -13.245 1.00 62.32 H new ATOM 726 N ARG A 49 5.764 -4.633 -16.007 1.00 64.35 N ATOM 727 CA ARG A 49 7.073 -4.122 -16.396 1.00 2.41 C ATOM 728 C ARG A 49 7.902 -3.760 -15.167 1.00 1.21 C ATOM 729 O ARG A 49 7.358 -3.437 -14.111 1.00 53.40 O ATOM 730 CB ARG A 49 6.918 -2.896 -17.298 1.00 60.24 C ATOM 731 CG ARG A 49 5.860 -3.064 -18.376 1.00 54.24 C ATOM 732 CD ARG A 49 6.060 -4.352 -19.159 1.00 24.34 C ATOM 733 NE ARG A 49 5.991 -4.133 -20.601 1.00 32.51 N ATOM 734 CZ ARG A 49 6.221 -5.084 -21.500 1.00 53.43 C ATOM 735 NH1 ARG A 49 6.533 -6.311 -21.108 1.00 11.01 N ATOM 736 NH2 ARG A 49 6.138 -4.807 -22.795 1.00 51.04 N ATOM 0 H ARG A 49 5.248 -4.029 -15.368 1.00 64.35 H new ATOM 0 HA ARG A 49 7.593 -4.906 -16.946 1.00 2.41 H new ATOM 0 HB2 ARG A 49 6.664 -2.033 -16.683 1.00 60.24 H new ATOM 0 HB3 ARG A 49 7.876 -2.680 -17.771 1.00 60.24 H new ATOM 0 HG2 ARG A 49 4.871 -3.065 -17.919 1.00 54.24 H new ATOM 0 HG3 ARG A 49 5.895 -2.214 -19.057 1.00 54.24 H new ATOM 0 HD2 ARG A 49 7.028 -4.784 -18.904 1.00 24.34 H new ATOM 0 HD3 ARG A 49 5.300 -5.076 -18.866 1.00 24.34 H new ATOM 0 HE ARG A 49 5.753 -3.199 -20.936 1.00 32.51 H new ATOM 0 HH11 ARG A 49 6.597 -6.528 -20.113 1.00 11.01 H new ATOM 0 HH12 ARG A 49 6.709 -7.039 -21.801 1.00 11.01 H new ATOM 0 HH21 ARG A 49 5.898 -3.864 -23.100 1.00 51.04 H new ATOM 0 HH22 ARG A 49 6.315 -5.537 -23.485 1.00 51.04 H new ATOM 750 N VAL A 50 9.222 -3.817 -15.312 1.00 22.00 N ATOM 751 CA VAL A 50 10.127 -3.495 -14.215 1.00 35.04 C ATOM 752 C VAL A 50 10.859 -2.183 -14.473 1.00 70.20 C ATOM 753 O VAL A 50 11.317 -1.925 -15.586 1.00 51.22 O ATOM 754 CB VAL A 50 11.162 -4.614 -13.994 1.00 41.31 C ATOM 755 CG1 VAL A 50 11.555 -4.696 -12.527 1.00 30.20 C ATOM 756 CG2 VAL A 50 10.618 -5.947 -14.485 1.00 2.13 C ATOM 0 H VAL A 50 9.689 -4.083 -16.179 1.00 22.00 H new ATOM 0 HA VAL A 50 9.515 -3.395 -13.319 1.00 35.04 H new ATOM 0 HB VAL A 50 12.056 -4.378 -14.571 1.00 41.31 H new ATOM 0 HG11 VAL A 50 12.287 -5.492 -12.390 1.00 30.20 H new ATOM 0 HG12 VAL A 50 11.989 -3.747 -12.213 1.00 30.20 H new ATOM 0 HG13 VAL A 50 10.671 -4.908 -11.925 1.00 30.20 H new ATOM 0 HG21 VAL A 50 11.362 -6.726 -14.321 1.00 2.13 H new ATOM 0 HG22 VAL A 50 9.708 -6.193 -13.937 1.00 2.13 H new ATOM 0 HG23 VAL A 50 10.393 -5.878 -15.549 1.00 2.13 H new ATOM 766 N ASP A 51 10.966 -1.358 -13.437 1.00 64.24 N ATOM 767 CA ASP A 51 11.645 -0.072 -13.551 1.00 61.52 C ATOM 768 C ASP A 51 12.636 0.122 -12.408 1.00 22.10 C ATOM 769 O ASP A 51 12.402 -0.328 -11.286 1.00 1.12 O ATOM 770 CB ASP A 51 10.626 1.068 -13.558 1.00 75.42 C ATOM 771 CG ASP A 51 9.436 0.775 -14.452 1.00 3.31 C ATOM 772 OD1 ASP A 51 8.328 0.567 -13.915 1.00 73.45 O ATOM 773 OD2 ASP A 51 9.614 0.756 -15.688 1.00 12.14 O ATOM 0 H ASP A 51 10.592 -1.557 -12.509 1.00 64.24 H new ATOM 0 HA ASP A 51 12.196 -0.062 -14.491 1.00 61.52 H new ATOM 0 HB2 ASP A 51 10.277 1.246 -12.541 1.00 75.42 H new ATOM 0 HB3 ASP A 51 11.112 1.984 -13.894 1.00 75.42 H new ATOM 778 N CYS A 52 13.745 0.794 -12.701 1.00 33.25 N ATOM 779 CA CYS A 52 14.773 1.047 -11.699 1.00 30.14 C ATOM 780 C CYS A 52 14.922 2.543 -11.438 1.00 45.15 C ATOM 781 O CYS A 52 14.085 3.342 -11.858 1.00 5.14 O ATOM 782 CB CYS A 52 16.111 0.461 -12.152 1.00 25.32 C ATOM 783 SG CYS A 52 16.352 -1.286 -11.692 1.00 43.51 S ATOM 0 H CYS A 52 13.954 1.173 -13.625 1.00 33.25 H new ATOM 0 HA CYS A 52 14.468 0.563 -10.771 1.00 30.14 H new ATOM 0 HB2 CYS A 52 16.188 0.554 -13.235 1.00 25.32 H new ATOM 0 HB3 CYS A 52 16.919 1.053 -11.723 1.00 25.32 H new ATOM 788 N GLN A 53 15.994 2.913 -10.745 1.00 0.32 N ATOM 789 CA GLN A 53 16.253 4.313 -10.429 1.00 13.13 C ATOM 790 C GLN A 53 16.534 5.114 -11.696 1.00 4.24 C ATOM 791 O GLN A 53 17.558 4.919 -12.353 1.00 35.43 O ATOM 792 CB GLN A 53 17.434 4.430 -9.464 1.00 11.11 C ATOM 793 CG GLN A 53 18.786 4.245 -10.133 1.00 4.13 C ATOM 794 CD GLN A 53 19.378 5.552 -10.624 1.00 24.55 C ATOM 795 OE1 GLN A 53 18.879 6.631 -10.305 1.00 41.11 O ATOM 796 NE2 GLN A 53 20.449 5.461 -11.404 1.00 22.45 N ATOM 0 H GLN A 53 16.697 2.264 -10.392 1.00 0.32 H new ATOM 0 HA GLN A 53 15.362 4.723 -9.953 1.00 13.13 H new ATOM 0 HB2 GLN A 53 17.406 5.409 -8.985 1.00 11.11 H new ATOM 0 HB3 GLN A 53 17.323 3.686 -8.675 1.00 11.11 H new ATOM 0 HG2 GLN A 53 19.475 3.780 -9.428 1.00 4.13 H new ATOM 0 HG3 GLN A 53 18.680 3.560 -10.974 1.00 4.13 H new ATOM 0 HE21 GLN A 53 20.829 4.545 -11.643 1.00 22.45 H new ATOM 0 HE22 GLN A 53 20.891 6.307 -11.764 1.00 22.45 H new ATOM 805 N THR A 54 15.620 6.018 -12.034 1.00 72.44 N ATOM 806 CA THR A 54 15.769 6.847 -13.223 1.00 53.32 C ATOM 807 C THR A 54 15.638 8.327 -12.881 1.00 5.02 C ATOM 808 O THR A 54 14.973 8.710 -11.919 1.00 12.05 O ATOM 809 CB THR A 54 14.723 6.486 -14.295 1.00 41.11 C ATOM 810 OG1 THR A 54 14.356 7.656 -15.035 1.00 61.32 O ATOM 811 CG2 THR A 54 13.485 5.874 -13.658 1.00 72.53 C ATOM 0 H THR A 54 14.769 6.194 -11.501 1.00 72.44 H new ATOM 0 HA THR A 54 16.766 6.654 -13.619 1.00 53.32 H new ATOM 0 HB THR A 54 15.165 5.753 -14.970 1.00 41.11 H new ATOM 0 HG1 THR A 54 13.692 7.418 -15.715 1.00 61.32 H new ATOM 0 HG21 THR A 54 12.761 5.627 -14.434 1.00 72.53 H new ATOM 0 HG22 THR A 54 13.763 4.968 -13.120 1.00 72.53 H new ATOM 0 HG23 THR A 54 13.043 6.588 -12.963 1.00 72.53 H new ATOM 819 N PRO A 55 16.288 9.181 -13.686 1.00 31.01 N ATOM 820 CA PRO A 55 16.258 10.633 -13.488 1.00 44.23 C ATOM 821 C PRO A 55 14.890 11.232 -13.794 1.00 51.21 C ATOM 822 O PRO A 55 14.290 10.939 -14.828 1.00 75.30 O ATOM 823 CB PRO A 55 17.302 11.148 -14.483 1.00 72.20 C ATOM 824 CG PRO A 55 17.361 10.104 -15.544 1.00 70.30 C ATOM 825 CD PRO A 55 17.100 8.795 -14.852 1.00 24.54 C ATOM 0 HA PRO A 55 16.463 10.907 -12.453 1.00 44.23 H new ATOM 0 HB2 PRO A 55 17.013 12.115 -14.895 1.00 72.20 H new ATOM 0 HB3 PRO A 55 18.272 11.282 -14.005 1.00 72.20 H new ATOM 0 HG2 PRO A 55 16.617 10.292 -16.318 1.00 70.30 H new ATOM 0 HG3 PRO A 55 18.335 10.099 -16.033 1.00 70.30 H new ATOM 0 HD2 PRO A 55 16.568 8.098 -15.499 1.00 24.54 H new ATOM 0 HD3 PRO A 55 18.027 8.307 -14.552 1.00 24.54 H new ATOM 833 N VAL A 56 14.402 12.074 -12.888 1.00 74.15 N ATOM 834 CA VAL A 56 13.104 12.716 -13.063 1.00 21.25 C ATOM 835 C VAL A 56 13.117 14.139 -12.516 1.00 22.10 C ATOM 836 O VAL A 56 12.502 15.040 -13.087 1.00 24.34 O ATOM 837 CB VAL A 56 11.986 11.920 -12.364 1.00 32.41 C ATOM 838 CG1 VAL A 56 12.096 12.057 -10.853 1.00 63.31 C ATOM 839 CG2 VAL A 56 10.620 12.380 -12.851 1.00 3.31 C ATOM 0 H VAL A 56 14.885 12.327 -12.026 1.00 74.15 H new ATOM 0 HA VAL A 56 12.906 12.743 -14.134 1.00 21.25 H new ATOM 0 HB VAL A 56 12.101 10.866 -12.618 1.00 32.41 H new ATOM 0 HG11 VAL A 56 11.298 11.488 -10.377 1.00 63.31 H new ATOM 0 HG12 VAL A 56 13.062 11.674 -10.522 1.00 63.31 H new ATOM 0 HG13 VAL A 56 12.008 13.107 -10.576 1.00 63.31 H new ATOM 0 HG21 VAL A 56 9.842 11.807 -12.347 1.00 3.31 H new ATOM 0 HG22 VAL A 56 10.492 13.439 -12.629 1.00 3.31 H new ATOM 0 HG23 VAL A 56 10.546 12.224 -13.927 1.00 3.31 H new TER 849 VAL A 56