USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 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= -0.0837 X(o=-0.49,f=-0.083) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc= 0.00109 X(o=-0.45,f=-0.083) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.0936 K(o=-1.2,f=-4.1!) USER MOD Set 2.2: A 28 SER OG : rot -39:sc= -1.08! USER MOD Single : A 1 LYS N :NH3+ -103:sc= 0.0925 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 170:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 12 THR OG1 : rot -72:sc= 0.607 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -65:sc= 1.43 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= -2.15! C(o=-2.1!,f=-2.6!) USER MOD Single : A 22 HIS : no HD1:sc= -0.427 X(o=-0.43,f=-0.023) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.679 F(o=-1.4,f=-0.68) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0214) 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 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.42 F(o=-1.9,f=-0.42) USER MOD Single : A 47 HIS : no HE2:sc= 0.0232 X(o=0.023,f=-0.16) USER MOD Single : A 48 LYS NZ :NH3+ -159:sc= 0.105 (180deg=0.0296) USER MOD Single : A 53 GLN : amide:sc= -3.29! C(o=-3.3!,f=-3.1!) USER MOD Single : A 54 THR OG1 : rot 121:sc= -0.867 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.646 -0.510 -0.950 1.00 24.34 N ATOM 2 CA LYS A 1 1.746 -0.448 -1.905 1.00 22.32 C ATOM 3 C LYS A 1 2.891 -1.360 -1.476 1.00 63.21 C ATOM 4 O LYS A 1 2.993 -1.739 -0.309 1.00 73.20 O ATOM 5 CB LYS A 1 2.250 0.990 -2.042 1.00 13.45 C ATOM 6 CG LYS A 1 1.337 1.878 -2.870 1.00 63.02 C ATOM 7 CD LYS A 1 1.878 3.294 -2.971 1.00 2.43 C ATOM 8 CE LYS A 1 1.439 4.144 -1.788 1.00 31.10 C ATOM 9 NZ LYS A 1 0.556 5.267 -2.209 1.00 62.12 N ATOM 0 H1 LYS A 1 -0.118 -1.100 -1.338 1.00 24.34 H new ATOM 0 H2 LYS A 1 0.984 -0.924 -0.058 1.00 24.34 H new ATOM 0 H3 LYS A 1 0.286 0.449 -0.772 1.00 24.34 H new ATOM 0 HA LYS A 1 1.374 -0.790 -2.871 1.00 22.32 H new ATOM 0 HB2 LYS A 1 2.361 1.424 -1.048 1.00 13.45 H new ATOM 0 HB3 LYS A 1 3.241 0.977 -2.497 1.00 13.45 H new ATOM 0 HG2 LYS A 1 1.227 1.457 -3.870 1.00 63.02 H new ATOM 0 HG3 LYS A 1 0.344 1.898 -2.422 1.00 63.02 H new ATOM 0 HD2 LYS A 1 2.967 3.266 -3.016 1.00 2.43 H new ATOM 0 HD3 LYS A 1 1.532 3.752 -3.898 1.00 2.43 H new ATOM 0 HE2 LYS A 1 0.912 3.519 -1.067 1.00 31.10 H new ATOM 0 HE3 LYS A 1 2.318 4.543 -1.282 1.00 31.10 H new ATOM 0 HZ1 LYS A 1 0.279 5.822 -1.374 1.00 62.12 H new ATOM 0 HZ2 LYS A 1 1.067 5.878 -2.878 1.00 62.12 H new ATOM 0 HZ3 LYS A 1 -0.295 4.886 -2.669 1.00 62.12 H new ATOM 23 N PHE A 2 3.752 -1.708 -2.427 1.00 24.04 N ATOM 24 CA PHE A 2 4.891 -2.575 -2.147 1.00 31.22 C ATOM 25 C PHE A 2 6.205 -1.814 -2.300 1.00 73.41 C ATOM 26 O PHE A 2 6.216 -0.644 -2.678 1.00 44.30 O ATOM 27 CB PHE A 2 4.878 -3.787 -3.081 1.00 41.22 C ATOM 28 CG PHE A 2 5.345 -3.474 -4.474 1.00 75.33 C ATOM 29 CD1 PHE A 2 4.438 -3.111 -5.457 1.00 44.33 C ATOM 30 CD2 PHE A 2 6.689 -3.545 -4.801 1.00 3.21 C ATOM 31 CE1 PHE A 2 4.864 -2.822 -6.740 1.00 63.12 C ATOM 32 CE2 PHE A 2 7.121 -3.257 -6.082 1.00 0.01 C ATOM 33 CZ PHE A 2 6.207 -2.896 -7.053 1.00 64.50 C ATOM 0 H PHE A 2 3.683 -1.403 -3.398 1.00 24.04 H new ATOM 0 HA PHE A 2 4.809 -2.919 -1.116 1.00 31.22 H new ATOM 0 HB2 PHE A 2 5.512 -4.567 -2.660 1.00 41.22 H new ATOM 0 HB3 PHE A 2 3.866 -4.189 -3.127 1.00 41.22 H new ATOM 0 HD1 PHE A 2 3.386 -3.053 -5.218 1.00 44.33 H new ATOM 0 HD2 PHE A 2 7.408 -3.829 -4.046 1.00 3.21 H new ATOM 0 HE1 PHE A 2 4.147 -2.539 -7.497 1.00 63.12 H new ATOM 0 HE2 PHE A 2 8.172 -3.314 -6.324 1.00 0.01 H new ATOM 0 HZ PHE A 2 6.542 -2.672 -8.055 1.00 64.50 H new ATOM 43 N GLY A 3 7.311 -2.490 -2.003 1.00 0.52 N ATOM 44 CA GLY A 3 8.615 -1.862 -2.113 1.00 30.23 C ATOM 45 C GLY A 3 9.717 -2.862 -2.400 1.00 23.44 C ATOM 46 O GLY A 3 9.733 -3.957 -1.838 1.00 62.04 O ATOM 0 H GLY A 3 7.327 -3.460 -1.689 1.00 0.52 H new ATOM 0 HA2 GLY A 3 8.590 -1.116 -2.907 1.00 30.23 H new ATOM 0 HA3 GLY A 3 8.840 -1.334 -1.186 1.00 30.23 H new ATOM 50 N GLY A 4 10.642 -2.486 -3.278 1.00 72.42 N ATOM 51 CA GLY A 4 11.739 -3.371 -3.625 1.00 10.22 C ATOM 52 C GLY A 4 13.084 -2.674 -3.572 1.00 21.13 C ATOM 53 O GLY A 4 13.160 -1.480 -3.284 1.00 24.23 O ATOM 0 H GLY A 4 10.651 -1.585 -3.755 1.00 72.42 H new ATOM 0 HA2 GLY A 4 11.746 -4.221 -2.942 1.00 10.22 H new ATOM 0 HA3 GLY A 4 11.578 -3.768 -4.627 1.00 10.22 H new ATOM 57 N GLU A 5 14.148 -3.422 -3.849 1.00 33.02 N ATOM 58 CA GLU A 5 15.496 -2.868 -3.828 1.00 64.24 C ATOM 59 C GLU A 5 16.120 -2.904 -5.221 1.00 25.35 C ATOM 60 O GLU A 5 15.755 -3.732 -6.056 1.00 24.22 O ATOM 61 CB GLU A 5 16.375 -3.643 -2.844 1.00 12.54 C ATOM 62 CG GLU A 5 15.690 -3.939 -1.520 1.00 10.41 C ATOM 63 CD GLU A 5 16.580 -4.705 -0.561 1.00 62.21 C ATOM 64 OE1 GLU A 5 16.536 -5.953 -0.580 1.00 75.33 O ATOM 65 OE2 GLU A 5 17.321 -4.058 0.208 1.00 13.01 O ATOM 0 H GLU A 5 14.102 -4.412 -4.090 1.00 33.02 H new ATOM 0 HA GLU A 5 15.429 -1.829 -3.504 1.00 64.24 H new ATOM 0 HB2 GLU A 5 16.680 -4.583 -3.304 1.00 12.54 H new ATOM 0 HB3 GLU A 5 17.284 -3.072 -2.654 1.00 12.54 H new ATOM 0 HG2 GLU A 5 15.384 -3.001 -1.056 1.00 10.41 H new ATOM 0 HG3 GLU A 5 14.783 -4.514 -1.705 1.00 10.41 H new ATOM 72 N CYS A 6 17.063 -2.000 -5.463 1.00 65.13 N ATOM 73 CA CYS A 6 17.739 -1.926 -6.753 1.00 74.13 C ATOM 74 C CYS A 6 19.238 -2.160 -6.597 1.00 23.55 C ATOM 75 O CYS A 6 19.853 -1.696 -5.636 1.00 73.22 O ATOM 76 CB CYS A 6 17.490 -0.565 -7.405 1.00 55.35 C ATOM 77 SG CYS A 6 17.952 -0.488 -9.166 1.00 2.22 S ATOM 0 H CYS A 6 17.377 -1.308 -4.782 1.00 65.13 H new ATOM 0 HA CYS A 6 17.332 -2.709 -7.393 1.00 74.13 H new ATOM 0 HB2 CYS A 6 16.434 -0.315 -7.306 1.00 55.35 H new ATOM 0 HB3 CYS A 6 18.050 0.195 -6.860 1.00 55.35 H new ATOM 82 N SER A 7 19.821 -2.884 -7.547 1.00 42.23 N ATOM 83 CA SER A 7 21.248 -3.183 -7.514 1.00 31.14 C ATOM 84 C SER A 7 22.028 -2.211 -8.393 1.00 51.05 C ATOM 85 O SER A 7 21.488 -1.647 -9.346 1.00 70.44 O ATOM 86 CB SER A 7 21.500 -4.620 -7.974 1.00 20.20 C ATOM 87 OG SER A 7 22.275 -5.331 -7.025 1.00 23.35 O ATOM 0 H SER A 7 19.327 -3.275 -8.349 1.00 42.23 H new ATOM 0 HA SER A 7 21.593 -3.072 -6.486 1.00 31.14 H new ATOM 0 HB2 SER A 7 20.548 -5.129 -8.125 1.00 20.20 H new ATOM 0 HB3 SER A 7 22.014 -4.613 -8.935 1.00 20.20 H new ATOM 0 HG SER A 7 22.287 -6.283 -7.259 1.00 23.35 H new ATOM 93 N LEU A 8 23.301 -2.019 -8.067 1.00 63.12 N ATOM 94 CA LEU A 8 24.158 -1.115 -8.827 1.00 31.01 C ATOM 95 C LEU A 8 24.693 -1.798 -10.082 1.00 10.34 C ATOM 96 O LEU A 8 24.521 -1.299 -11.194 1.00 62.32 O ATOM 97 CB LEU A 8 25.322 -0.634 -7.959 1.00 14.53 C ATOM 98 CG LEU A 8 26.440 0.111 -8.689 1.00 24.35 C ATOM 99 CD1 LEU A 8 25.866 1.005 -9.776 1.00 73.11 C ATOM 100 CD2 LEU A 8 27.267 0.927 -7.706 1.00 3.01 C ATOM 0 H LEU A 8 23.763 -2.477 -7.281 1.00 63.12 H new ATOM 0 HA LEU A 8 23.560 -0.256 -9.130 1.00 31.01 H new ATOM 0 HB2 LEU A 8 24.924 0.019 -7.182 1.00 14.53 H new ATOM 0 HB3 LEU A 8 25.756 -1.499 -7.457 1.00 14.53 H new ATOM 0 HG LEU A 8 27.092 -0.624 -9.160 1.00 24.35 H new ATOM 0 HD11 LEU A 8 26.677 1.527 -10.284 1.00 73.11 H new ATOM 0 HD12 LEU A 8 25.319 0.397 -10.496 1.00 73.11 H new ATOM 0 HD13 LEU A 8 25.190 1.734 -9.329 1.00 73.11 H new ATOM 0 HD21 LEU A 8 28.058 1.451 -8.243 1.00 3.01 H new ATOM 0 HD22 LEU A 8 26.626 1.653 -7.206 1.00 3.01 H new ATOM 0 HD23 LEU A 8 27.710 0.263 -6.964 1.00 3.01 H new ATOM 112 N LYS A 9 25.341 -2.943 -9.895 1.00 51.43 N ATOM 113 CA LYS A 9 25.899 -3.697 -11.011 1.00 74.14 C ATOM 114 C LYS A 9 24.875 -4.680 -11.569 1.00 75.33 C ATOM 115 O LYS A 9 24.696 -4.784 -12.783 1.00 51.14 O ATOM 116 CB LYS A 9 27.155 -4.450 -10.568 1.00 10.13 C ATOM 117 CG LYS A 9 28.439 -3.665 -10.773 1.00 12.33 C ATOM 118 CD LYS A 9 28.644 -2.634 -9.675 1.00 32.52 C ATOM 119 CE LYS A 9 29.907 -2.915 -8.876 1.00 21.44 C ATOM 120 NZ LYS A 9 31.137 -2.598 -9.653 1.00 1.13 N ATOM 0 H LYS A 9 25.493 -3.369 -8.981 1.00 51.43 H new ATOM 0 HA LYS A 9 26.165 -2.990 -11.797 1.00 74.14 H new ATOM 0 HB2 LYS A 9 27.061 -4.707 -9.513 1.00 10.13 H new ATOM 0 HB3 LYS A 9 27.220 -5.387 -11.120 1.00 10.13 H new ATOM 0 HG2 LYS A 9 29.286 -4.350 -10.793 1.00 12.33 H new ATOM 0 HG3 LYS A 9 28.411 -3.166 -11.741 1.00 12.33 H new ATOM 0 HD2 LYS A 9 28.705 -1.639 -10.116 1.00 32.52 H new ATOM 0 HD3 LYS A 9 27.782 -2.635 -9.008 1.00 32.52 H new ATOM 0 HE2 LYS A 9 29.895 -2.326 -7.959 1.00 21.44 H new ATOM 0 HE3 LYS A 9 29.924 -3.964 -8.581 1.00 21.44 H new ATOM 0 HZ1 LYS A 9 31.976 -2.803 -9.074 1.00 1.13 H new ATOM 0 HZ2 LYS A 9 31.162 -3.178 -10.516 1.00 1.13 H new ATOM 0 HZ3 LYS A 9 31.134 -1.591 -9.913 1.00 1.13 H new ATOM 134 N HIS A 10 24.203 -5.399 -10.675 1.00 60.45 N ATOM 135 CA HIS A 10 23.195 -6.373 -11.079 1.00 53.12 C ATOM 136 C HIS A 10 21.816 -5.724 -11.164 1.00 24.21 C ATOM 137 O HIS A 10 20.794 -6.403 -11.077 1.00 21.00 O ATOM 138 CB HIS A 10 23.161 -7.542 -10.095 1.00 23.23 C ATOM 139 CG HIS A 10 24.520 -7.997 -9.658 1.00 50.40 C ATOM 140 ND1 HIS A 10 25.187 -9.049 -10.249 1.00 5.24 N ATOM 141 CD2 HIS A 10 25.337 -7.534 -8.683 1.00 63.13 C ATOM 142 CE1 HIS A 10 26.356 -9.215 -9.655 1.00 11.11 C ATOM 143 NE2 HIS A 10 26.472 -8.308 -8.702 1.00 15.03 N ATOM 0 H HIS A 10 24.338 -5.325 -9.667 1.00 60.45 H new ATOM 0 HA HIS A 10 23.463 -6.748 -12.067 1.00 53.12 H new ATOM 0 HB2 HIS A 10 22.585 -7.250 -9.217 1.00 23.23 H new ATOM 0 HB3 HIS A 10 22.637 -8.379 -10.556 1.00 23.23 H new ATOM 0 HD2 HIS A 10 25.134 -6.710 -8.015 1.00 63.13 H new ATOM 0 HE1 HIS A 10 27.091 -9.965 -9.906 1.00 11.11 H new ATOM 0 HE2 HIS A 10 27.274 -8.200 -8.081 1.00 15.03 H new ATOM 151 N ASN A 11 21.797 -4.406 -11.333 1.00 64.13 N ATOM 152 CA ASN A 11 20.545 -3.666 -11.428 1.00 54.42 C ATOM 153 C ASN A 11 19.355 -4.617 -11.507 1.00 32.43 C ATOM 154 O ASN A 11 18.889 -4.959 -12.594 1.00 71.22 O ATOM 155 CB ASN A 11 20.561 -2.750 -12.654 1.00 10.34 C ATOM 156 CG ASN A 11 20.637 -3.526 -13.954 1.00 42.54 C ATOM 157 OD1 ASN A 11 21.346 -4.527 -14.052 1.00 22.20 O ATOM 158 ND2 ASN A 11 19.905 -3.065 -14.962 1.00 0.42 N ATOM 0 H ASN A 11 22.635 -3.829 -11.407 1.00 64.13 H new ATOM 0 HA ASN A 11 20.443 -3.058 -10.529 1.00 54.42 H new ATOM 0 HB2 ASN A 11 19.663 -2.133 -12.655 1.00 10.34 H new ATOM 0 HB3 ASN A 11 21.413 -2.073 -12.588 1.00 10.34 H new ATOM 0 HD21 ASN A 11 19.917 -3.545 -15.862 1.00 0.42 H new ATOM 0 HD22 ASN A 11 19.331 -2.231 -14.836 1.00 0.42 H new ATOM 165 N THR A 12 18.866 -5.042 -10.346 1.00 21.44 N ATOM 166 CA THR A 12 17.731 -5.955 -10.282 1.00 4.21 C ATOM 167 C THR A 12 16.645 -5.418 -9.357 1.00 42.52 C ATOM 168 O THR A 12 16.900 -4.549 -8.522 1.00 52.25 O ATOM 169 CB THR A 12 18.160 -7.352 -9.794 1.00 43.52 C ATOM 170 OG1 THR A 12 19.245 -7.235 -8.867 1.00 2.11 O ATOM 171 CG2 THR A 12 18.579 -8.228 -10.965 1.00 30.43 C ATOM 0 H THR A 12 19.239 -4.768 -9.437 1.00 21.44 H new ATOM 0 HA THR A 12 17.335 -6.038 -11.294 1.00 4.21 H new ATOM 0 HB THR A 12 17.308 -7.818 -9.298 1.00 43.52 H new ATOM 0 HG1 THR A 12 20.060 -6.978 -9.348 1.00 2.11 H new ATOM 0 HG21 THR A 12 18.878 -9.209 -10.597 1.00 30.43 H new ATOM 0 HG22 THR A 12 17.742 -8.339 -11.654 1.00 30.43 H new ATOM 0 HG23 THR A 12 19.418 -7.765 -11.484 1.00 30.43 H new ATOM 179 N CYS A 13 15.433 -5.940 -9.510 1.00 51.22 N ATOM 180 CA CYS A 13 14.307 -5.513 -8.689 1.00 33.14 C ATOM 181 C CYS A 13 13.736 -6.686 -7.897 1.00 10.14 C ATOM 182 O CYS A 13 13.377 -7.718 -8.465 1.00 23.14 O ATOM 183 CB CYS A 13 13.215 -4.895 -9.564 1.00 73.44 C ATOM 184 SG CYS A 13 13.462 -3.127 -9.924 1.00 13.32 S ATOM 0 H CYS A 13 15.205 -6.660 -10.196 1.00 51.22 H new ATOM 0 HA CYS A 13 14.667 -4.762 -7.985 1.00 33.14 H new ATOM 0 HB2 CYS A 13 13.165 -5.443 -10.505 1.00 73.44 H new ATOM 0 HB3 CYS A 13 12.252 -5.023 -9.069 1.00 73.44 H new ATOM 189 N THR A 14 13.654 -6.520 -6.580 1.00 3.00 N ATOM 190 CA THR A 14 13.128 -7.564 -5.709 1.00 45.32 C ATOM 191 C THR A 14 12.031 -7.021 -4.801 1.00 73.04 C ATOM 192 O THR A 14 12.289 -6.201 -3.920 1.00 24.31 O ATOM 193 CB THR A 14 14.239 -8.182 -4.839 1.00 43.04 C ATOM 194 OG1 THR A 14 15.306 -8.655 -5.670 1.00 12.42 O ATOM 195 CG2 THR A 14 13.695 -9.329 -4.002 1.00 21.50 C ATOM 0 H THR A 14 13.945 -5.672 -6.093 1.00 3.00 H new ATOM 0 HA THR A 14 12.712 -8.336 -6.356 1.00 45.32 H new ATOM 0 HB THR A 14 14.616 -7.410 -4.168 1.00 43.04 H new ATOM 0 HG1 THR A 14 16.009 -9.045 -5.109 1.00 12.42 H new ATOM 0 HG21 THR A 14 14.497 -9.750 -3.396 1.00 21.50 H new ATOM 0 HG22 THR A 14 12.903 -8.960 -3.350 1.00 21.50 H new ATOM 0 HG23 THR A 14 13.294 -10.101 -4.659 1.00 21.50 H new ATOM 203 N TYR A 15 10.805 -7.483 -5.022 1.00 21.43 N ATOM 204 CA TYR A 15 9.667 -7.043 -4.224 1.00 0.41 C ATOM 205 C TYR A 15 8.847 -8.234 -3.740 1.00 31.52 C ATOM 206 O TYR A 15 8.928 -9.328 -4.300 1.00 65.41 O ATOM 207 CB TYR A 15 8.782 -6.097 -5.038 1.00 61.53 C ATOM 208 CG TYR A 15 8.116 -6.761 -6.222 1.00 62.34 C ATOM 209 CD1 TYR A 15 8.853 -7.134 -7.340 1.00 3.12 C ATOM 210 CD2 TYR A 15 6.750 -7.015 -6.224 1.00 42.15 C ATOM 211 CE1 TYR A 15 8.249 -7.740 -8.424 1.00 62.04 C ATOM 212 CE2 TYR A 15 6.138 -7.622 -7.304 1.00 0.22 C ATOM 213 CZ TYR A 15 6.892 -7.982 -8.401 1.00 74.34 C ATOM 214 OH TYR A 15 6.285 -8.586 -9.479 1.00 42.23 O ATOM 0 H TYR A 15 10.574 -8.162 -5.747 1.00 21.43 H new ATOM 0 HA TYR A 15 10.051 -6.512 -3.353 1.00 0.41 H new ATOM 0 HB2 TYR A 15 8.014 -5.680 -4.386 1.00 61.53 H new ATOM 0 HB3 TYR A 15 9.387 -5.262 -5.393 1.00 61.53 H new ATOM 0 HD1 TYR A 15 9.916 -6.947 -7.361 1.00 3.12 H new ATOM 0 HD2 TYR A 15 6.156 -6.733 -5.367 1.00 42.15 H new ATOM 0 HE1 TYR A 15 8.836 -8.023 -9.285 1.00 62.04 H new ATOM 0 HE2 TYR A 15 5.075 -7.813 -7.289 1.00 0.22 H new ATOM 0 HH TYR A 15 6.340 -7.995 -10.259 1.00 42.23 H new ATOM 224 N LEU A 16 8.056 -8.015 -2.695 1.00 50.44 N ATOM 225 CA LEU A 16 7.219 -9.069 -2.134 1.00 72.31 C ATOM 226 C LEU A 16 5.755 -8.643 -2.103 1.00 35.35 C ATOM 227 O LEU A 16 5.421 -7.563 -1.616 1.00 2.41 O ATOM 228 CB LEU A 16 7.689 -9.424 -0.722 1.00 62.05 C ATOM 229 CG LEU A 16 7.309 -8.435 0.380 1.00 34.31 C ATOM 230 CD1 LEU A 16 5.992 -8.837 1.026 1.00 54.11 C ATOM 231 CD2 LEU A 16 8.412 -8.350 1.424 1.00 4.21 C ATOM 0 H LEU A 16 7.977 -7.116 -2.219 1.00 50.44 H new ATOM 0 HA LEU A 16 7.309 -9.948 -2.772 1.00 72.31 H new ATOM 0 HB2 LEU A 16 7.284 -10.402 -0.461 1.00 62.05 H new ATOM 0 HB3 LEU A 16 8.774 -9.522 -0.736 1.00 62.05 H new ATOM 0 HG LEU A 16 7.185 -7.450 -0.069 1.00 34.31 H new ATOM 0 HD11 LEU A 16 5.737 -8.122 1.808 1.00 54.11 H new ATOM 0 HD12 LEU A 16 5.205 -8.846 0.272 1.00 54.11 H new ATOM 0 HD13 LEU A 16 6.089 -9.832 1.461 1.00 54.11 H new ATOM 0 HD21 LEU A 16 8.124 -7.641 2.201 1.00 4.21 H new ATOM 0 HD22 LEU A 16 8.568 -9.333 1.869 1.00 4.21 H new ATOM 0 HD23 LEU A 16 9.335 -8.015 0.951 1.00 4.21 H new ATOM 243 N LYS A 17 4.883 -9.501 -2.623 1.00 10.22 N ATOM 244 CA LYS A 17 3.453 -9.216 -2.652 1.00 22.33 C ATOM 245 C LYS A 17 2.689 -10.175 -1.744 1.00 3.23 C ATOM 246 O LYS A 17 2.327 -11.277 -2.153 1.00 24.12 O ATOM 247 CB LYS A 17 2.921 -9.319 -4.083 1.00 33.23 C ATOM 248 CG LYS A 17 1.409 -9.213 -4.178 1.00 55.21 C ATOM 249 CD LYS A 17 0.911 -7.871 -3.668 1.00 53.34 C ATOM 250 CE LYS A 17 -0.591 -7.723 -3.862 1.00 44.25 C ATOM 251 NZ LYS A 17 -1.345 -8.047 -2.620 1.00 51.21 N ATOM 0 H LYS A 17 5.142 -10.400 -3.030 1.00 10.22 H new ATOM 0 HA LYS A 17 3.302 -8.200 -2.287 1.00 22.33 H new ATOM 0 HB2 LYS A 17 3.371 -8.531 -4.687 1.00 33.23 H new ATOM 0 HB3 LYS A 17 3.238 -10.269 -4.512 1.00 33.23 H new ATOM 0 HG2 LYS A 17 1.098 -9.348 -5.214 1.00 55.21 H new ATOM 0 HG3 LYS A 17 0.950 -10.016 -3.601 1.00 55.21 H new ATOM 0 HD2 LYS A 17 1.154 -7.770 -2.610 1.00 53.34 H new ATOM 0 HD3 LYS A 17 1.428 -7.067 -4.192 1.00 53.34 H new ATOM 0 HE2 LYS A 17 -0.819 -6.702 -4.169 1.00 44.25 H new ATOM 0 HE3 LYS A 17 -0.920 -8.379 -4.668 1.00 44.25 H new ATOM 0 HZ1 LYS A 17 -2.364 -7.934 -2.793 1.00 51.21 H new ATOM 0 HZ2 LYS A 17 -1.148 -9.029 -2.340 1.00 51.21 H new ATOM 0 HZ3 LYS A 17 -1.050 -7.404 -1.857 1.00 51.21 H new ATOM 265 N GLY A 18 2.446 -9.746 -0.509 1.00 10.12 N ATOM 266 CA GLY A 18 1.725 -10.578 0.437 1.00 41.12 C ATOM 267 C GLY A 18 2.648 -11.274 1.417 1.00 31.24 C ATOM 268 O GLY A 18 3.020 -10.705 2.442 1.00 14.45 O ATOM 0 H GLY A 18 2.735 -8.837 -0.147 1.00 10.12 H new ATOM 0 HA2 GLY A 18 1.012 -9.964 0.987 1.00 41.12 H new ATOM 0 HA3 GLY A 18 1.148 -11.325 -0.107 1.00 41.12 H new ATOM 272 N GLY A 19 3.018 -12.512 1.103 1.00 33.21 N ATOM 273 CA GLY A 19 3.898 -13.267 1.975 1.00 20.43 C ATOM 274 C GLY A 19 4.977 -14.008 1.210 1.00 11.31 C ATOM 275 O GLY A 19 5.462 -15.048 1.655 1.00 4.25 O ATOM 0 H GLY A 19 2.724 -13.005 0.260 1.00 33.21 H new ATOM 0 HA2 GLY A 19 4.364 -12.589 2.690 1.00 20.43 H new ATOM 0 HA3 GLY A 19 3.309 -13.981 2.550 1.00 20.43 H new ATOM 279 N LYS A 20 5.353 -13.472 0.054 1.00 71.44 N ATOM 280 CA LYS A 20 6.381 -14.088 -0.777 1.00 30.41 C ATOM 281 C LYS A 20 7.150 -13.032 -1.563 1.00 43.14 C ATOM 282 O LYS A 20 6.596 -12.001 -1.942 1.00 60.14 O ATOM 283 CB LYS A 20 5.751 -15.098 -1.739 1.00 41.23 C ATOM 284 CG LYS A 20 6.316 -16.501 -1.604 1.00 31.30 C ATOM 285 CD LYS A 20 5.319 -17.551 -2.067 1.00 1.51 C ATOM 286 CE LYS A 20 4.144 -17.665 -1.108 1.00 24.05 C ATOM 287 NZ LYS A 20 4.002 -19.045 -0.567 1.00 60.42 N ATOM 0 H LYS A 20 4.961 -12.612 -0.329 1.00 71.44 H new ATOM 0 HA LYS A 20 7.080 -14.608 -0.121 1.00 30.41 H new ATOM 0 HB2 LYS A 20 4.675 -15.130 -1.565 1.00 41.23 H new ATOM 0 HB3 LYS A 20 5.898 -14.753 -2.762 1.00 41.23 H new ATOM 0 HG2 LYS A 20 7.231 -16.584 -2.190 1.00 31.30 H new ATOM 0 HG3 LYS A 20 6.585 -16.687 -0.564 1.00 31.30 H new ATOM 0 HD2 LYS A 20 4.955 -17.295 -3.062 1.00 1.51 H new ATOM 0 HD3 LYS A 20 5.818 -18.517 -2.149 1.00 1.51 H new ATOM 0 HE2 LYS A 20 4.278 -16.964 -0.284 1.00 24.05 H new ATOM 0 HE3 LYS A 20 3.226 -17.380 -1.623 1.00 24.05 H new ATOM 0 HZ1 LYS A 20 3.190 -19.082 0.082 1.00 60.42 H new ATOM 0 HZ2 LYS A 20 3.849 -19.711 -1.351 1.00 60.42 H new ATOM 0 HZ3 LYS A 20 4.868 -19.308 -0.054 1.00 60.42 H new ATOM 301 N ASN A 21 8.430 -13.297 -1.806 1.00 51.43 N ATOM 302 CA ASN A 21 9.275 -12.368 -2.549 1.00 32.40 C ATOM 303 C ASN A 21 9.470 -12.841 -3.986 1.00 71.33 C ATOM 304 O ASN A 21 9.475 -14.042 -4.261 1.00 53.32 O ATOM 305 CB ASN A 21 10.633 -12.220 -1.860 1.00 40.13 C ATOM 306 CG ASN A 21 10.639 -11.110 -0.827 1.00 42.55 C ATOM 307 OD1 ASN A 21 9.983 -11.208 0.209 1.00 11.55 O ATOM 308 ND2 ASN A 21 11.383 -10.045 -1.107 1.00 72.54 N ATOM 0 H ASN A 21 8.904 -14.146 -1.500 1.00 51.43 H new ATOM 0 HA ASN A 21 8.777 -11.398 -2.569 1.00 32.40 H new ATOM 0 HB2 ASN A 21 10.898 -13.162 -1.379 1.00 40.13 H new ATOM 0 HB3 ASN A 21 11.398 -12.019 -2.610 1.00 40.13 H new ATOM 0 HD21 ASN A 21 11.426 -9.266 -0.450 1.00 72.54 H new ATOM 0 HD22 ASN A 21 11.911 -10.007 -1.979 1.00 72.54 H new ATOM 315 N HIS A 22 9.631 -11.889 -4.900 1.00 62.40 N ATOM 316 CA HIS A 22 9.828 -12.208 -6.310 1.00 21.23 C ATOM 317 C HIS A 22 11.124 -11.593 -6.830 1.00 54.10 C ATOM 318 O HIS A 22 11.733 -10.752 -6.169 1.00 54.51 O ATOM 319 CB HIS A 22 8.644 -11.708 -7.138 1.00 31.34 C ATOM 320 CG HIS A 22 7.326 -12.265 -6.695 1.00 11.03 C ATOM 321 ND1 HIS A 22 6.548 -13.081 -7.489 1.00 43.22 N ATOM 322 CD2 HIS A 22 6.650 -12.120 -5.531 1.00 72.30 C ATOM 323 CE1 HIS A 22 5.450 -13.413 -6.834 1.00 41.50 C ATOM 324 NE2 HIS A 22 5.487 -12.843 -5.643 1.00 5.11 N ATOM 0 H HIS A 22 9.629 -10.891 -4.690 1.00 62.40 H new ATOM 0 HA HIS A 22 9.897 -13.292 -6.406 1.00 21.23 H new ATOM 0 HB2 HIS A 22 8.606 -10.620 -7.083 1.00 31.34 H new ATOM 0 HB3 HIS A 22 8.806 -11.969 -8.184 1.00 31.34 H new ATOM 0 HD2 HIS A 22 6.966 -11.543 -4.674 1.00 72.30 H new ATOM 0 HE1 HIS A 22 4.657 -14.043 -7.209 1.00 41.50 H new ATOM 0 HE2 HIS A 22 4.769 -12.926 -4.923 1.00 5.11 H new ATOM 332 N VAL A 23 11.540 -12.019 -8.018 1.00 40.03 N ATOM 333 CA VAL A 23 12.763 -11.510 -8.628 1.00 11.15 C ATOM 334 C VAL A 23 12.515 -11.056 -10.062 1.00 12.14 C ATOM 335 O VAL A 23 11.849 -11.744 -10.836 1.00 25.12 O ATOM 336 CB VAL A 23 13.877 -12.573 -8.623 1.00 21.31 C ATOM 337 CG1 VAL A 23 15.127 -12.041 -9.308 1.00 15.12 C ATOM 338 CG2 VAL A 23 14.186 -13.014 -7.200 1.00 60.41 C ATOM 0 H VAL A 23 11.048 -12.716 -8.578 1.00 40.03 H new ATOM 0 HA VAL A 23 13.083 -10.656 -8.030 1.00 11.15 H new ATOM 0 HB VAL A 23 13.528 -13.442 -9.181 1.00 21.31 H new ATOM 0 HG11 VAL A 23 15.903 -12.806 -9.295 1.00 15.12 H new ATOM 0 HG12 VAL A 23 14.893 -11.780 -10.340 1.00 15.12 H new ATOM 0 HG13 VAL A 23 15.482 -11.155 -8.781 1.00 15.12 H new ATOM 0 HG21 VAL A 23 14.975 -13.765 -7.215 1.00 60.41 H new ATOM 0 HG22 VAL A 23 14.515 -12.154 -6.616 1.00 60.41 H new ATOM 0 HG23 VAL A 23 13.290 -13.439 -6.748 1.00 60.41 H new ATOM 348 N VAL A 24 13.055 -9.892 -10.410 1.00 72.30 N ATOM 349 CA VAL A 24 12.894 -9.346 -11.752 1.00 73.12 C ATOM 350 C VAL A 24 14.108 -8.518 -12.158 1.00 14.22 C ATOM 351 O VAL A 24 14.736 -7.869 -11.323 1.00 12.33 O ATOM 352 CB VAL A 24 11.631 -8.470 -11.854 1.00 11.02 C ATOM 353 CG1 VAL A 24 10.414 -9.323 -12.178 1.00 12.23 C ATOM 354 CG2 VAL A 24 11.418 -7.691 -10.565 1.00 5.23 C ATOM 0 H VAL A 24 13.608 -9.309 -9.781 1.00 72.30 H new ATOM 0 HA VAL A 24 12.794 -10.195 -12.429 1.00 73.12 H new ATOM 0 HB VAL A 24 11.770 -7.755 -12.665 1.00 11.02 H new ATOM 0 HG11 VAL A 24 9.531 -8.687 -12.246 1.00 12.23 H new ATOM 0 HG12 VAL A 24 10.569 -9.832 -13.130 1.00 12.23 H new ATOM 0 HG13 VAL A 24 10.268 -10.063 -11.391 1.00 12.23 H new ATOM 0 HG21 VAL A 24 10.522 -7.077 -10.655 1.00 5.23 H new ATOM 0 HG22 VAL A 24 11.300 -8.387 -9.735 1.00 5.23 H new ATOM 0 HG23 VAL A 24 12.280 -7.049 -10.381 1.00 5.23 H new ATOM 364 N ASN A 25 14.432 -8.545 -13.447 1.00 12.15 N ATOM 365 CA ASN A 25 15.571 -7.796 -13.964 1.00 23.12 C ATOM 366 C ASN A 25 15.124 -6.458 -14.545 1.00 65.22 C ATOM 367 O ASN A 25 14.026 -6.341 -15.089 1.00 51.11 O ATOM 368 CB ASN A 25 16.301 -8.611 -15.033 1.00 72.54 C ATOM 369 CG ASN A 25 17.805 -8.428 -14.974 1.00 40.05 C ATOM 370 OD1 ASN A 25 18.262 -7.208 -15.229 1.00 34.40 O flip ATOM 371 ND2 ASN A 25 18.547 -9.372 -14.703 1.00 44.41 N flip ATOM 0 H ASN A 25 13.922 -9.077 -14.152 1.00 12.15 H new ATOM 0 HA ASN A 25 16.253 -7.602 -13.136 1.00 23.12 H new ATOM 0 HB2 ASN A 25 16.061 -9.667 -14.907 1.00 72.54 H new ATOM 0 HB3 ASN A 25 15.941 -8.317 -16.019 1.00 72.54 H new ATOM 0 HD21 ASN A 25 18.152 -10.293 -14.514 1.00 44.41 H new ATOM 0 HD22 ASN A 25 19.557 -9.233 -14.668 1.00 44.41 H new ATOM 378 N CYS A 26 15.984 -5.451 -14.427 1.00 73.40 N ATOM 379 CA CYS A 26 15.679 -4.121 -14.940 1.00 62.33 C ATOM 380 C CYS A 26 16.333 -3.901 -16.301 1.00 51.44 C ATOM 381 O CYS A 26 17.548 -4.029 -16.447 1.00 33.34 O ATOM 382 CB CYS A 26 16.153 -3.051 -13.955 1.00 50.11 C ATOM 383 SG CYS A 26 14.828 -2.361 -12.913 1.00 12.30 S ATOM 0 H CYS A 26 16.898 -5.531 -13.980 1.00 73.40 H new ATOM 0 HA CYS A 26 14.598 -4.043 -15.059 1.00 62.33 H new ATOM 0 HB2 CYS A 26 16.921 -3.480 -13.311 1.00 50.11 H new ATOM 0 HB3 CYS A 26 16.621 -2.240 -14.513 1.00 50.11 H new ATOM 388 N GLY A 27 15.517 -3.567 -17.297 1.00 12.13 N ATOM 389 CA GLY A 27 16.033 -3.334 -18.633 1.00 1.52 C ATOM 390 C GLY A 27 16.668 -1.965 -18.778 1.00 52.30 C ATOM 391 O GLY A 27 16.254 -1.167 -19.619 1.00 72.12 O ATOM 0 H GLY A 27 14.508 -3.454 -17.202 1.00 12.13 H new ATOM 0 HA2 GLY A 27 16.770 -4.100 -18.873 1.00 1.52 H new ATOM 0 HA3 GLY A 27 15.222 -3.434 -19.355 1.00 1.52 H new ATOM 395 N SER A 28 17.675 -1.691 -17.955 1.00 41.22 N ATOM 396 CA SER A 28 18.365 -0.407 -17.992 1.00 52.51 C ATOM 397 C SER A 28 19.044 -0.193 -19.341 1.00 60.24 C ATOM 398 O SER A 28 19.851 -1.013 -19.779 1.00 1.12 O ATOM 399 CB SER A 28 19.400 -0.327 -16.869 1.00 24.42 C ATOM 400 OG SER A 28 18.836 -0.710 -15.627 1.00 33.04 O ATOM 0 H SER A 28 18.031 -2.341 -17.254 1.00 41.22 H new ATOM 0 HA SER A 28 17.624 0.379 -17.849 1.00 52.51 H new ATOM 0 HB2 SER A 28 20.246 -0.974 -17.103 1.00 24.42 H new ATOM 0 HB3 SER A 28 19.787 0.690 -16.798 1.00 24.42 H new ATOM 0 HG SER A 28 17.923 -0.360 -15.561 1.00 33.04 H new ATOM 406 N ALA A 29 18.711 0.914 -19.996 1.00 54.21 N ATOM 407 CA ALA A 29 19.289 1.238 -21.294 1.00 71.54 C ATOM 408 C ALA A 29 20.371 2.304 -21.163 1.00 54.43 C ATOM 409 O ALA A 29 21.558 2.021 -21.321 1.00 34.33 O ATOM 410 CB ALA A 29 18.203 1.699 -22.256 1.00 4.15 C ATOM 0 H ALA A 29 18.043 1.602 -19.648 1.00 54.21 H new ATOM 0 HA ALA A 29 19.752 0.336 -21.693 1.00 71.54 H new ATOM 0 HB1 ALA A 29 18.649 1.938 -23.221 1.00 4.15 H new ATOM 0 HB2 ALA A 29 17.468 0.904 -22.383 1.00 4.15 H new ATOM 0 HB3 ALA A 29 17.713 2.586 -21.854 1.00 4.15 H new ATOM 416 N ALA A 30 19.952 3.532 -20.875 1.00 1.32 N ATOM 417 CA ALA A 30 20.886 4.641 -20.721 1.00 53.24 C ATOM 418 C ALA A 30 21.060 5.013 -19.253 1.00 31.02 C ATOM 419 O ALA A 30 22.118 4.786 -18.667 1.00 15.52 O ATOM 420 CB ALA A 30 20.410 5.846 -21.520 1.00 22.20 C ATOM 0 H ALA A 30 18.972 3.784 -20.744 1.00 1.32 H new ATOM 0 HA ALA A 30 21.855 4.323 -21.105 1.00 53.24 H new ATOM 0 HB1 ALA A 30 21.116 6.667 -21.396 1.00 22.20 H new ATOM 0 HB2 ALA A 30 20.344 5.580 -22.575 1.00 22.20 H new ATOM 0 HB3 ALA A 30 19.428 6.155 -21.162 1.00 22.20 H new ATOM 426 N ASN A 31 20.015 5.586 -18.664 1.00 71.32 N ATOM 427 CA ASN A 31 20.053 5.990 -17.264 1.00 4.25 C ATOM 428 C ASN A 31 19.076 5.165 -16.432 1.00 23.22 C ATOM 429 O ASN A 31 18.979 5.336 -15.216 1.00 64.24 O ATOM 430 CB ASN A 31 19.723 7.478 -17.132 1.00 15.24 C ATOM 431 CG ASN A 31 18.702 7.937 -18.156 1.00 23.33 C ATOM 432 OD1 ASN A 31 17.537 7.300 -18.156 1.00 62.52 O flip ATOM 433 ND2 ASN A 31 18.959 8.853 -18.937 1.00 31.14 N flip ATOM 0 H ASN A 31 19.132 5.781 -19.135 1.00 71.32 H new ATOM 0 HA ASN A 31 21.061 5.813 -16.888 1.00 4.25 H new ATOM 0 HB2 ASN A 31 19.343 7.675 -16.130 1.00 15.24 H new ATOM 0 HB3 ASN A 31 20.636 8.062 -17.247 1.00 15.24 H new ATOM 0 HD21 ASN A 31 19.868 9.314 -18.901 1.00 31.14 H new ATOM 0 HD22 ASN A 31 18.263 9.151 -19.620 1.00 31.14 H new ATOM 440 N LYS A 32 18.354 4.268 -17.095 1.00 51.40 N ATOM 441 CA LYS A 32 17.385 3.414 -16.419 1.00 21.04 C ATOM 442 C LYS A 32 18.077 2.489 -15.423 1.00 65.41 C ATOM 443 O LYS A 32 17.423 1.743 -14.694 1.00 1.35 O ATOM 444 CB LYS A 32 16.603 2.587 -17.441 1.00 35.30 C ATOM 445 CG LYS A 32 15.597 3.399 -18.239 1.00 31.33 C ATOM 446 CD LYS A 32 14.677 4.196 -17.329 1.00 72.32 C ATOM 447 CE LYS A 32 13.344 4.487 -18.002 1.00 31.34 C ATOM 448 NZ LYS A 32 13.514 5.281 -19.250 1.00 31.03 N ATOM 0 H LYS A 32 18.422 4.114 -18.101 1.00 51.40 H new ATOM 0 HA LYS A 32 16.692 4.054 -15.873 1.00 21.04 H new ATOM 0 HB2 LYS A 32 17.305 2.117 -18.129 1.00 35.30 H new ATOM 0 HB3 LYS A 32 16.079 1.784 -16.922 1.00 35.30 H new ATOM 0 HG2 LYS A 32 16.125 4.078 -18.909 1.00 31.33 H new ATOM 0 HG3 LYS A 32 15.003 2.732 -18.864 1.00 31.33 H new ATOM 0 HD2 LYS A 32 14.507 3.642 -16.406 1.00 72.32 H new ATOM 0 HD3 LYS A 32 15.159 5.134 -17.053 1.00 72.32 H new ATOM 0 HE2 LYS A 32 12.842 3.548 -18.235 1.00 31.34 H new ATOM 0 HE3 LYS A 32 12.699 5.030 -17.311 1.00 31.34 H new ATOM 0 HZ1 LYS A 32 12.580 5.531 -19.633 1.00 31.03 H new ATOM 0 HZ2 LYS A 32 14.045 6.150 -19.039 1.00 31.03 H new ATOM 0 HZ3 LYS A 32 14.036 4.718 -19.951 1.00 31.03 H new ATOM 462 N LYS A 33 19.405 2.542 -15.397 1.00 52.01 N ATOM 463 CA LYS A 33 20.187 1.711 -14.489 1.00 52.12 C ATOM 464 C LYS A 33 20.265 2.344 -13.103 1.00 72.25 C ATOM 465 O LYS A 33 19.804 3.467 -12.896 1.00 30.44 O ATOM 466 CB LYS A 33 21.597 1.500 -15.045 1.00 71.22 C ATOM 467 CG LYS A 33 22.312 2.793 -15.396 1.00 25.11 C ATOM 468 CD LYS A 33 23.606 2.945 -14.613 1.00 33.43 C ATOM 469 CE LYS A 33 23.827 4.385 -14.176 1.00 32.44 C ATOM 470 NZ LYS A 33 25.194 4.865 -14.519 1.00 71.21 N ATOM 0 H LYS A 33 19.962 3.152 -15.995 1.00 52.01 H new ATOM 0 HA LYS A 33 19.689 0.745 -14.401 1.00 52.12 H new ATOM 0 HB2 LYS A 33 22.190 0.954 -14.311 1.00 71.22 H new ATOM 0 HB3 LYS A 33 21.537 0.874 -15.935 1.00 71.22 H new ATOM 0 HG2 LYS A 33 22.528 2.812 -16.464 1.00 25.11 H new ATOM 0 HG3 LYS A 33 21.658 3.640 -15.188 1.00 25.11 H new ATOM 0 HD2 LYS A 33 23.580 2.298 -13.737 1.00 33.43 H new ATOM 0 HD3 LYS A 33 24.445 2.617 -15.227 1.00 33.43 H new ATOM 0 HE2 LYS A 33 23.086 5.027 -14.653 1.00 32.44 H new ATOM 0 HE3 LYS A 33 23.673 4.466 -13.100 1.00 32.44 H new ATOM 0 HZ1 LYS A 33 25.305 5.850 -14.205 1.00 71.21 H new ATOM 0 HZ2 LYS A 33 25.901 4.268 -14.044 1.00 71.21 H new ATOM 0 HZ3 LYS A 33 25.332 4.812 -15.548 1.00 71.21 H new ATOM 484 N CYS A 34 20.852 1.617 -12.159 1.00 10.25 N ATOM 485 CA CYS A 34 20.992 2.107 -10.793 1.00 12.14 C ATOM 486 C CYS A 34 22.446 2.450 -10.484 1.00 24.53 C ATOM 487 O CYS A 34 23.365 1.954 -11.137 1.00 20.35 O ATOM 488 CB CYS A 34 20.480 1.062 -9.799 1.00 2.31 C ATOM 489 SG CYS A 34 18.840 1.439 -9.102 1.00 52.22 S ATOM 0 H CYS A 34 21.239 0.686 -12.315 1.00 10.25 H new ATOM 0 HA CYS A 34 20.395 3.014 -10.696 1.00 12.14 H new ATOM 0 HB2 CYS A 34 20.437 0.093 -10.297 1.00 2.31 H new ATOM 0 HB3 CYS A 34 21.197 0.970 -8.983 1.00 2.31 H new ATOM 494 N LYS A 35 22.648 3.301 -9.484 1.00 24.34 N ATOM 495 CA LYS A 35 23.990 3.709 -9.085 1.00 42.54 C ATOM 496 C LYS A 35 24.298 3.253 -7.663 1.00 64.20 C ATOM 497 O LYS A 35 25.458 3.216 -7.251 1.00 34.55 O ATOM 498 CB LYS A 35 24.133 5.230 -9.187 1.00 25.33 C ATOM 499 CG LYS A 35 24.818 5.693 -10.461 1.00 71.41 C ATOM 500 CD LYS A 35 26.245 6.143 -10.196 1.00 33.11 C ATOM 501 CE LYS A 35 26.298 7.599 -9.758 1.00 74.43 C ATOM 502 NZ LYS A 35 27.653 8.186 -9.947 1.00 70.23 N ATOM 0 H LYS A 35 21.899 3.722 -8.934 1.00 24.34 H new ATOM 0 HA LYS A 35 24.703 3.236 -9.761 1.00 42.54 H new ATOM 0 HB2 LYS A 35 23.144 5.684 -9.131 1.00 25.33 H new ATOM 0 HB3 LYS A 35 24.699 5.592 -8.328 1.00 25.33 H new ATOM 0 HG2 LYS A 35 24.821 4.882 -11.189 1.00 71.41 H new ATOM 0 HG3 LYS A 35 24.253 6.514 -10.901 1.00 71.41 H new ATOM 0 HD2 LYS A 35 26.689 5.514 -9.425 1.00 33.11 H new ATOM 0 HD3 LYS A 35 26.843 6.011 -11.098 1.00 33.11 H new ATOM 0 HE2 LYS A 35 25.570 8.176 -10.327 1.00 74.43 H new ATOM 0 HE3 LYS A 35 26.013 7.673 -8.708 1.00 74.43 H new ATOM 0 HZ1 LYS A 35 27.648 9.179 -9.637 1.00 70.23 H new ATOM 0 HZ2 LYS A 35 28.345 7.651 -9.384 1.00 70.23 H new ATOM 0 HZ3 LYS A 35 27.915 8.139 -10.952 1.00 70.23 H new ATOM 516 N SER A 36 23.254 2.905 -6.918 1.00 53.04 N ATOM 517 CA SER A 36 23.413 2.453 -5.541 1.00 62.13 C ATOM 518 C SER A 36 22.694 1.126 -5.318 1.00 52.14 C ATOM 519 O SER A 36 21.511 0.988 -5.632 1.00 2.23 O ATOM 520 CB SER A 36 22.876 3.507 -4.571 1.00 22.42 C ATOM 521 OG SER A 36 23.914 4.360 -4.119 1.00 75.13 O ATOM 0 H SER A 36 22.288 2.927 -7.245 1.00 53.04 H new ATOM 0 HA SER A 36 24.477 2.305 -5.353 1.00 62.13 H new ATOM 0 HB2 SER A 36 22.103 4.098 -5.063 1.00 22.42 H new ATOM 0 HB3 SER A 36 22.407 3.016 -3.718 1.00 22.42 H new ATOM 0 HG SER A 36 23.545 5.026 -3.502 1.00 75.13 H new ATOM 527 N ASP A 37 23.416 0.153 -4.775 1.00 64.33 N ATOM 528 CA ASP A 37 22.848 -1.164 -4.509 1.00 4.33 C ATOM 529 C ASP A 37 21.737 -1.075 -3.468 1.00 32.33 C ATOM 530 O ASP A 37 20.801 -1.875 -3.475 1.00 53.24 O ATOM 531 CB ASP A 37 23.937 -2.125 -4.030 1.00 22.21 C ATOM 532 CG ASP A 37 24.518 -1.720 -2.689 1.00 62.53 C ATOM 533 OD1 ASP A 37 24.336 -2.476 -1.711 1.00 43.41 O ATOM 534 OD2 ASP A 37 25.156 -0.649 -2.618 1.00 74.25 O ATOM 0 H ASP A 37 24.396 0.251 -4.510 1.00 64.33 H new ATOM 0 HA ASP A 37 22.422 -1.544 -5.438 1.00 4.33 H new ATOM 0 HB2 ASP A 37 23.523 -3.130 -3.954 1.00 22.21 H new ATOM 0 HB3 ASP A 37 24.735 -2.164 -4.772 1.00 22.21 H new ATOM 539 N ARG A 38 21.848 -0.099 -2.573 1.00 35.03 N ATOM 540 CA ARG A 38 20.853 0.092 -1.524 1.00 2.32 C ATOM 541 C ARG A 38 19.650 0.869 -2.050 1.00 42.33 C ATOM 542 O ARG A 38 18.595 0.904 -1.417 1.00 12.53 O ATOM 543 CB ARG A 38 21.471 0.831 -0.335 1.00 55.20 C ATOM 544 CG ARG A 38 22.678 0.126 0.260 1.00 64.21 C ATOM 545 CD ARG A 38 23.945 0.951 0.091 1.00 75.23 C ATOM 546 NE ARG A 38 25.032 0.464 0.935 1.00 20.11 N ATOM 547 CZ ARG A 38 25.075 0.638 2.251 1.00 32.24 C ATOM 548 NH1 ARG A 38 24.096 1.283 2.870 1.00 13.13 N ATOM 549 NH2 ARG A 38 26.098 0.165 2.951 1.00 2.24 N ATOM 0 H ARG A 38 22.616 0.572 -2.553 1.00 35.03 H new ATOM 0 HA ARG A 38 20.513 -0.891 -1.196 1.00 2.32 H new ATOM 0 HB2 ARG A 38 21.765 1.831 -0.653 1.00 55.20 H new ATOM 0 HB3 ARG A 38 20.714 0.953 0.440 1.00 55.20 H new ATOM 0 HG2 ARG A 38 22.504 -0.063 1.319 1.00 64.21 H new ATOM 0 HG3 ARG A 38 22.807 -0.844 -0.220 1.00 64.21 H new ATOM 0 HD2 ARG A 38 24.257 0.926 -0.953 1.00 75.23 H new ATOM 0 HD3 ARG A 38 23.735 1.992 0.336 1.00 75.23 H new ATOM 0 HE ARG A 38 25.801 -0.037 0.490 1.00 20.11 H new ATOM 0 HH11 ARG A 38 23.307 1.647 2.335 1.00 13.13 H new ATOM 0 HH12 ARG A 38 24.132 1.415 3.881 1.00 13.13 H new ATOM 0 HH21 ARG A 38 26.853 -0.333 2.479 1.00 2.24 H new ATOM 0 HH22 ARG A 38 26.130 0.299 3.962 1.00 2.24 H new ATOM 563 N HIS A 39 19.817 1.492 -3.213 1.00 72.30 N ATOM 564 CA HIS A 39 18.745 2.268 -3.825 1.00 54.40 C ATOM 565 C HIS A 39 17.480 1.428 -3.971 1.00 72.31 C ATOM 566 O HIS A 39 17.531 0.198 -3.925 1.00 15.24 O ATOM 567 CB HIS A 39 19.183 2.793 -5.193 1.00 11.24 C ATOM 568 CG HIS A 39 18.649 4.156 -5.510 1.00 43.13 C ATOM 569 ND1 HIS A 39 17.413 4.557 -5.890 1.00 65.12 N flip ATOM 570 CD2 HIS A 39 19.420 5.298 -5.455 1.00 64.40 C flip ATOM 571 CE1 HIS A 39 17.459 5.919 -6.055 1.00 35.14 C flip ATOM 572 NE2 HIS A 39 18.682 6.342 -5.786 1.00 5.14 N flip ATOM 0 H HIS A 39 20.684 1.474 -3.750 1.00 72.30 H new ATOM 0 HA HIS A 39 18.525 3.113 -3.173 1.00 54.40 H new ATOM 0 HB2 HIS A 39 20.272 2.821 -5.231 1.00 11.24 H new ATOM 0 HB3 HIS A 39 18.855 2.095 -5.963 1.00 11.24 H new ATOM 0 HD1 HIS A 39 16.599 3.958 -6.028 1.00 65.12 H new ATOM 0 HD2 HIS A 39 20.465 5.333 -5.184 1.00 64.40 H new ATOM 0 HE1 HIS A 39 16.631 6.543 -6.356 1.00 35.14 H new ATOM 580 N HIS A 40 16.346 2.099 -4.147 1.00 71.20 N ATOM 581 CA HIS A 40 15.068 1.413 -4.300 1.00 14.13 C ATOM 582 C HIS A 40 14.602 1.448 -5.752 1.00 42.42 C ATOM 583 O HIS A 40 14.998 2.325 -6.521 1.00 12.53 O ATOM 584 CB HIS A 40 14.011 2.052 -3.398 1.00 2.22 C ATOM 585 CG HIS A 40 13.485 3.353 -3.921 1.00 54.01 C ATOM 586 ND1 HIS A 40 14.130 4.432 -4.423 1.00 65.43 N flip ATOM 587 CD2 HIS A 40 12.140 3.658 -3.965 1.00 20.13 C flip ATOM 588 CE1 HIS A 40 13.174 5.359 -4.758 1.00 72.20 C flip ATOM 589 NE2 HIS A 40 11.982 4.867 -4.473 1.00 71.35 N flip ATOM 0 H HIS A 40 16.286 3.116 -4.187 1.00 71.20 H new ATOM 0 HA HIS A 40 15.205 0.372 -4.006 1.00 14.13 H new ATOM 0 HB2 HIS A 40 13.181 1.356 -3.276 1.00 2.22 H new ATOM 0 HB3 HIS A 40 14.439 2.214 -2.409 1.00 2.22 H new ATOM 0 HD2 HIS A 40 11.341 3.010 -3.636 1.00 20.13 H new ATOM 0 HE1 HIS A 40 13.366 6.332 -5.185 1.00 72.20 H new ATOM 0 HE2 HIS A 40 11.091 5.340 -4.620 1.00 71.35 H new ATOM 597 N CYS A 41 13.761 0.489 -6.122 1.00 73.13 N ATOM 598 CA CYS A 41 13.242 0.409 -7.482 1.00 61.44 C ATOM 599 C CYS A 41 11.722 0.277 -7.478 1.00 32.21 C ATOM 600 O CYS A 41 11.110 0.080 -6.429 1.00 15.11 O ATOM 601 CB CYS A 41 13.866 -0.778 -8.219 1.00 73.52 C ATOM 602 SG CYS A 41 12.853 -2.292 -8.181 1.00 71.24 S ATOM 0 H CYS A 41 13.424 -0.244 -5.499 1.00 73.13 H new ATOM 0 HA CYS A 41 13.507 1.331 -8.000 1.00 61.44 H new ATOM 0 HB2 CYS A 41 14.041 -0.496 -9.257 1.00 73.52 H new ATOM 0 HB3 CYS A 41 14.840 -0.994 -7.779 1.00 73.52 H new ATOM 607 N GLU A 42 11.120 0.386 -8.658 1.00 43.54 N ATOM 608 CA GLU A 42 9.672 0.280 -8.790 1.00 11.12 C ATOM 609 C GLU A 42 9.297 -0.716 -9.883 1.00 74.20 C ATOM 610 O GLU A 42 9.946 -0.783 -10.927 1.00 53.51 O ATOM 611 CB GLU A 42 9.064 1.649 -9.101 1.00 51.25 C ATOM 612 CG GLU A 42 9.374 2.706 -8.055 1.00 23.45 C ATOM 613 CD GLU A 42 8.374 3.845 -8.061 1.00 52.11 C ATOM 614 OE1 GLU A 42 7.347 3.728 -8.763 1.00 1.24 O ATOM 615 OE2 GLU A 42 8.617 4.853 -7.366 1.00 2.14 O ATOM 0 H GLU A 42 11.613 0.548 -9.536 1.00 43.54 H new ATOM 0 HA GLU A 42 9.272 -0.080 -7.842 1.00 11.12 H new ATOM 0 HB2 GLU A 42 9.432 1.989 -10.069 1.00 51.25 H new ATOM 0 HB3 GLU A 42 7.983 1.545 -9.190 1.00 51.25 H new ATOM 0 HG2 GLU A 42 9.385 2.243 -7.068 1.00 23.45 H new ATOM 0 HG3 GLU A 42 10.373 3.104 -8.232 1.00 23.45 H new ATOM 622 N TYR A 43 8.245 -1.489 -9.635 1.00 23.22 N ATOM 623 CA TYR A 43 7.785 -2.484 -10.596 1.00 35.43 C ATOM 624 C TYR A 43 6.298 -2.310 -10.891 1.00 11.53 C ATOM 625 O TYR A 43 5.475 -2.253 -9.977 1.00 73.30 O ATOM 626 CB TYR A 43 8.048 -3.895 -10.067 1.00 24.23 C ATOM 627 CG TYR A 43 7.430 -4.985 -10.913 1.00 41.22 C ATOM 628 CD1 TYR A 43 6.180 -5.506 -10.604 1.00 72.51 C ATOM 629 CD2 TYR A 43 8.096 -5.493 -12.021 1.00 62.43 C ATOM 630 CE1 TYR A 43 5.611 -6.503 -11.374 1.00 42.52 C ATOM 631 CE2 TYR A 43 7.535 -6.488 -12.798 1.00 34.31 C ATOM 632 CZ TYR A 43 6.292 -6.990 -12.470 1.00 42.32 C ATOM 633 OH TYR A 43 5.730 -7.982 -13.240 1.00 40.24 O ATOM 0 H TYR A 43 7.695 -1.445 -8.777 1.00 23.22 H new ATOM 0 HA TYR A 43 8.341 -2.340 -11.523 1.00 35.43 H new ATOM 0 HB2 TYR A 43 9.124 -4.058 -10.010 1.00 24.23 H new ATOM 0 HB3 TYR A 43 7.660 -3.971 -9.051 1.00 24.23 H new ATOM 0 HD1 TYR A 43 5.643 -5.126 -9.747 1.00 72.51 H new ATOM 0 HD2 TYR A 43 9.069 -5.103 -12.280 1.00 62.43 H new ATOM 0 HE1 TYR A 43 4.639 -6.898 -11.119 1.00 42.52 H new ATOM 0 HE2 TYR A 43 8.066 -6.871 -13.657 1.00 34.31 H new ATOM 0 HH TYR A 43 6.338 -8.211 -13.973 1.00 40.24 H new ATOM 643 N ASP A 44 5.962 -2.225 -12.173 1.00 42.22 N ATOM 644 CA ASP A 44 4.575 -2.058 -12.591 1.00 30.10 C ATOM 645 C ASP A 44 3.870 -3.408 -12.687 1.00 45.32 C ATOM 646 O ASP A 44 3.940 -4.082 -13.714 1.00 33.31 O ATOM 647 CB ASP A 44 4.509 -1.337 -13.938 1.00 71.12 C ATOM 648 CG ASP A 44 4.918 0.119 -13.836 1.00 51.23 C ATOM 649 OD1 ASP A 44 5.245 0.567 -12.717 1.00 60.01 O ATOM 650 OD2 ASP A 44 4.912 0.811 -14.876 1.00 31.23 O ATOM 0 H ASP A 44 6.631 -2.269 -12.941 1.00 42.22 H new ATOM 0 HA ASP A 44 4.065 -1.455 -11.840 1.00 30.10 H new ATOM 0 HB2 ASP A 44 5.159 -1.845 -14.651 1.00 71.12 H new ATOM 0 HB3 ASP A 44 3.494 -1.400 -14.331 1.00 71.12 H new ATOM 655 N GLU A 45 3.194 -3.795 -11.610 1.00 42.21 N ATOM 656 CA GLU A 45 2.479 -5.065 -11.574 1.00 21.04 C ATOM 657 C GLU A 45 1.289 -5.047 -12.528 1.00 54.20 C ATOM 658 O GLU A 45 0.803 -6.096 -12.953 1.00 13.34 O ATOM 659 CB GLU A 45 2.002 -5.366 -10.151 1.00 70.43 C ATOM 660 CG GLU A 45 3.115 -5.336 -9.117 1.00 35.51 C ATOM 661 CD GLU A 45 2.594 -5.139 -7.706 1.00 44.13 C ATOM 662 OE1 GLU A 45 3.300 -5.532 -6.754 1.00 23.30 O ATOM 663 OE2 GLU A 45 1.482 -4.592 -7.555 1.00 4.35 O ATOM 0 H GLU A 45 3.127 -3.248 -10.752 1.00 42.21 H new ATOM 0 HA GLU A 45 3.166 -5.849 -11.893 1.00 21.04 H new ATOM 0 HB2 GLU A 45 1.238 -4.640 -9.872 1.00 70.43 H new ATOM 0 HB3 GLU A 45 1.529 -6.348 -10.135 1.00 70.43 H new ATOM 0 HG2 GLU A 45 3.677 -6.269 -9.166 1.00 35.51 H new ATOM 0 HG3 GLU A 45 3.810 -4.532 -9.360 1.00 35.51 H new ATOM 670 N HIS A 46 0.823 -3.847 -12.861 1.00 32.10 N ATOM 671 CA HIS A 46 -0.311 -3.691 -13.765 1.00 61.13 C ATOM 672 C HIS A 46 0.139 -3.775 -15.221 1.00 23.44 C ATOM 673 O HIS A 46 -0.605 -4.239 -16.086 1.00 0.44 O ATOM 674 CB HIS A 46 -1.012 -2.356 -13.513 1.00 1.04 C ATOM 675 CG HIS A 46 -0.237 -1.171 -14.002 1.00 14.04 C ATOM 676 ND1 HIS A 46 1.048 -0.804 -13.788 1.00 25.31 N flip ATOM 677 CD2 HIS A 46 -0.783 -0.198 -14.813 1.00 13.21 C flip ATOM 678 CE1 HIS A 46 1.254 0.371 -14.468 1.00 23.14 C flip ATOM 679 NE2 HIS A 46 0.134 0.715 -15.079 1.00 50.20 N flip ATOM 0 H HIS A 46 1.213 -2.969 -12.518 1.00 32.10 H new ATOM 0 HA HIS A 46 -1.012 -4.503 -13.572 1.00 61.13 H new ATOM 0 HB2 HIS A 46 -1.987 -2.369 -14.001 1.00 1.04 H new ATOM 0 HB3 HIS A 46 -1.192 -2.246 -12.444 1.00 1.04 H new ATOM 0 HD2 HIS A 46 -1.801 -0.185 -15.174 1.00 13.21 H new ATOM 0 HE1 HIS A 46 2.181 0.924 -14.499 1.00 23.14 H new ATOM 0 HE2 HIS A 46 0.000 1.544 -15.658 1.00 50.20 H new ATOM 687 N HIS A 47 1.362 -3.324 -15.484 1.00 75.21 N ATOM 688 CA HIS A 47 1.911 -3.349 -16.835 1.00 52.41 C ATOM 689 C HIS A 47 2.868 -4.523 -17.011 1.00 61.43 C ATOM 690 O HIS A 47 3.350 -4.786 -18.114 1.00 14.04 O ATOM 691 CB HIS A 47 2.634 -2.036 -17.138 1.00 24.20 C ATOM 692 CG HIS A 47 2.436 -1.553 -18.542 1.00 23.13 C ATOM 693 ND1 HIS A 47 2.979 -2.187 -19.639 1.00 43.24 N ATOM 694 CD2 HIS A 47 1.748 -0.492 -19.024 1.00 3.20 C ATOM 695 CE1 HIS A 47 2.635 -1.535 -20.736 1.00 24.20 C ATOM 696 NE2 HIS A 47 1.888 -0.503 -20.390 1.00 53.20 N ATOM 0 H HIS A 47 1.991 -2.937 -14.780 1.00 75.21 H new ATOM 0 HA HIS A 47 1.084 -3.470 -17.535 1.00 52.41 H new ATOM 0 HB2 HIS A 47 2.284 -1.270 -16.446 1.00 24.20 H new ATOM 0 HB3 HIS A 47 3.700 -2.167 -16.955 1.00 24.20 H new ATOM 0 HD1 HIS A 47 3.556 -3.028 -19.609 1.00 43.24 H new ATOM 0 HD2 HIS A 47 1.192 0.229 -18.443 1.00 3.20 H new ATOM 0 HE1 HIS A 47 2.917 -1.801 -21.744 1.00 24.20 H new ATOM 704 N LYS A 48 3.141 -5.227 -15.918 1.00 32.22 N ATOM 705 CA LYS A 48 4.040 -6.375 -15.950 1.00 50.52 C ATOM 706 C LYS A 48 5.432 -5.962 -16.419 1.00 74.10 C ATOM 707 O LYS A 48 6.087 -6.691 -17.164 1.00 2.21 O ATOM 708 CB LYS A 48 3.481 -7.461 -16.872 1.00 11.12 C ATOM 709 CG LYS A 48 1.966 -7.562 -16.843 1.00 54.03 C ATOM 710 CD LYS A 48 1.456 -7.917 -15.457 1.00 24.44 C ATOM 711 CE LYS A 48 -0.006 -7.536 -15.285 1.00 41.20 C ATOM 712 NZ LYS A 48 -0.663 -8.328 -14.209 1.00 13.33 N ATOM 0 H LYS A 48 2.752 -5.022 -14.998 1.00 32.22 H new ATOM 0 HA LYS A 48 4.119 -6.772 -14.938 1.00 50.52 H new ATOM 0 HB2 LYS A 48 3.804 -7.260 -17.894 1.00 11.12 H new ATOM 0 HB3 LYS A 48 3.907 -8.423 -16.586 1.00 11.12 H new ATOM 0 HG2 LYS A 48 1.531 -6.614 -17.159 1.00 54.03 H new ATOM 0 HG3 LYS A 48 1.637 -8.317 -17.557 1.00 54.03 H new ATOM 0 HD2 LYS A 48 1.576 -8.987 -15.287 1.00 24.44 H new ATOM 0 HD3 LYS A 48 2.057 -7.405 -14.705 1.00 24.44 H new ATOM 0 HE2 LYS A 48 -0.079 -6.474 -15.050 1.00 41.20 H new ATOM 0 HE3 LYS A 48 -0.535 -7.692 -16.225 1.00 41.20 H new ATOM 0 HZ1 LYS A 48 -1.694 -8.314 -14.348 1.00 13.33 H new ATOM 0 HZ2 LYS A 48 -0.322 -9.310 -14.243 1.00 13.33 H new ATOM 0 HZ3 LYS A 48 -0.433 -7.914 -13.283 1.00 13.33 H new ATOM 726 N ARG A 49 5.877 -4.790 -15.977 1.00 71.51 N ATOM 727 CA ARG A 49 7.191 -4.282 -16.352 1.00 11.04 C ATOM 728 C ARG A 49 7.989 -3.876 -15.116 1.00 41.11 C ATOM 729 O ARG A 49 7.419 -3.542 -14.077 1.00 73.54 O ATOM 730 CB ARG A 49 7.049 -3.087 -17.296 1.00 14.45 C ATOM 731 CG ARG A 49 6.001 -3.287 -18.379 1.00 23.14 C ATOM 732 CD ARG A 49 6.228 -4.584 -19.140 1.00 2.13 C ATOM 733 NE ARG A 49 6.193 -4.383 -20.586 1.00 20.22 N ATOM 734 CZ ARG A 49 6.503 -5.328 -21.467 1.00 33.13 C ATOM 735 NH1 ARG A 49 6.868 -6.533 -21.051 1.00 1.24 N ATOM 736 NH2 ARG A 49 6.447 -5.069 -22.767 1.00 14.12 N ATOM 0 H ARG A 49 5.347 -4.175 -15.359 1.00 71.51 H new ATOM 0 HA ARG A 49 7.729 -5.079 -16.865 1.00 11.04 H new ATOM 0 HB2 ARG A 49 6.792 -2.203 -16.713 1.00 14.45 H new ATOM 0 HB3 ARG A 49 8.012 -2.890 -17.766 1.00 14.45 H new ATOM 0 HG2 ARG A 49 5.008 -3.297 -17.929 1.00 23.14 H new ATOM 0 HG3 ARG A 49 6.028 -2.447 -19.073 1.00 23.14 H new ATOM 0 HD2 ARG A 49 7.192 -5.007 -18.856 1.00 2.13 H new ATOM 0 HD3 ARG A 49 5.465 -5.309 -18.856 1.00 2.13 H new ATOM 0 HE ARG A 49 5.915 -3.467 -20.939 1.00 20.22 H new ATOM 0 HH11 ARG A 49 6.911 -6.736 -20.052 1.00 1.24 H new ATOM 0 HH12 ARG A 49 7.105 -7.257 -21.730 1.00 1.24 H new ATOM 0 HH21 ARG A 49 6.166 -4.144 -23.091 1.00 14.12 H new ATOM 0 HH22 ARG A 49 6.685 -5.795 -23.442 1.00 14.12 H new ATOM 750 N VAL A 50 9.313 -3.907 -15.236 1.00 74.13 N ATOM 751 CA VAL A 50 10.190 -3.542 -14.130 1.00 54.02 C ATOM 752 C VAL A 50 10.843 -2.186 -14.372 1.00 24.13 C ATOM 753 O VAL A 50 11.224 -1.861 -15.496 1.00 43.43 O ATOM 754 CB VAL A 50 11.289 -4.599 -13.913 1.00 41.54 C ATOM 755 CG1 VAL A 50 11.663 -4.686 -12.442 1.00 31.14 C ATOM 756 CG2 VAL A 50 10.837 -5.953 -14.439 1.00 2.32 C ATOM 0 H VAL A 50 9.801 -4.181 -16.088 1.00 74.13 H new ATOM 0 HA VAL A 50 9.568 -3.488 -13.236 1.00 54.02 H new ATOM 0 HB VAL A 50 12.175 -4.296 -14.471 1.00 41.54 H new ATOM 0 HG11 VAL A 50 12.441 -5.438 -12.308 1.00 31.14 H new ATOM 0 HG12 VAL A 50 12.032 -3.718 -12.102 1.00 31.14 H new ATOM 0 HG13 VAL A 50 10.785 -4.964 -11.859 1.00 31.14 H new ATOM 0 HG21 VAL A 50 11.626 -6.688 -14.278 1.00 2.32 H new ATOM 0 HG22 VAL A 50 9.936 -6.266 -13.911 1.00 2.32 H new ATOM 0 HG23 VAL A 50 10.625 -5.877 -15.505 1.00 2.32 H new ATOM 766 N ASP A 51 10.971 -1.399 -13.309 1.00 34.30 N ATOM 767 CA ASP A 51 11.580 -0.078 -13.404 1.00 63.04 C ATOM 768 C ASP A 51 12.618 0.122 -12.305 1.00 4.23 C ATOM 769 O ASP A 51 12.456 -0.367 -11.186 1.00 61.04 O ATOM 770 CB ASP A 51 10.508 1.009 -13.315 1.00 44.42 C ATOM 771 CG ASP A 51 9.339 0.747 -14.244 1.00 2.31 C ATOM 772 OD1 ASP A 51 9.499 0.938 -15.468 1.00 70.40 O ATOM 773 OD2 ASP A 51 8.264 0.351 -13.747 1.00 5.11 O ATOM 0 H ASP A 51 10.661 -1.654 -12.371 1.00 34.30 H new ATOM 0 HA ASP A 51 12.081 -0.005 -14.369 1.00 63.04 H new ATOM 0 HB2 ASP A 51 10.145 1.074 -12.289 1.00 44.42 H new ATOM 0 HB3 ASP A 51 10.952 1.974 -13.558 1.00 44.42 H new ATOM 778 N CYS A 52 13.686 0.844 -12.630 1.00 71.50 N ATOM 779 CA CYS A 52 14.752 1.108 -11.671 1.00 60.35 C ATOM 780 C CYS A 52 14.952 2.608 -11.481 1.00 4.44 C ATOM 781 O CYS A 52 14.110 3.412 -11.880 1.00 2.14 O ATOM 782 CB CYS A 52 16.058 0.463 -12.139 1.00 43.13 C ATOM 783 SG CYS A 52 16.201 -1.307 -11.734 1.00 31.11 S ATOM 0 H CYS A 52 13.836 1.257 -13.551 1.00 71.50 H new ATOM 0 HA CYS A 52 14.463 0.674 -10.714 1.00 60.35 H new ATOM 0 HB2 CYS A 52 16.145 0.586 -13.219 1.00 43.13 H new ATOM 0 HB3 CYS A 52 16.896 0.996 -11.689 1.00 43.13 H new ATOM 788 N GLN A 53 16.073 2.977 -10.868 1.00 40.04 N ATOM 789 CA GLN A 53 16.383 4.381 -10.624 1.00 65.44 C ATOM 790 C GLN A 53 16.577 5.132 -11.938 1.00 31.43 C ATOM 791 O GLN A 53 17.578 4.946 -12.630 1.00 61.14 O ATOM 792 CB GLN A 53 17.641 4.504 -9.762 1.00 41.35 C ATOM 793 CG GLN A 53 18.116 5.937 -9.581 1.00 52.00 C ATOM 794 CD GLN A 53 18.917 6.441 -10.765 1.00 73.14 C ATOM 795 OE1 GLN A 53 18.537 7.415 -11.417 1.00 25.50 O ATOM 796 NE2 GLN A 53 20.032 5.779 -11.051 1.00 10.11 N ATOM 0 H GLN A 53 16.781 2.324 -10.532 1.00 40.04 H new ATOM 0 HA GLN A 53 15.542 4.826 -10.093 1.00 65.44 H new ATOM 0 HB2 GLN A 53 17.444 4.069 -8.782 1.00 41.35 H new ATOM 0 HB3 GLN A 53 18.441 3.919 -10.216 1.00 41.35 H new ATOM 0 HG2 GLN A 53 17.253 6.585 -9.429 1.00 52.00 H new ATOM 0 HG3 GLN A 53 18.726 6.002 -8.680 1.00 52.00 H new ATOM 0 HE21 GLN A 53 20.309 4.978 -10.484 1.00 10.11 H new ATOM 0 HE22 GLN A 53 20.612 6.072 -11.838 1.00 10.11 H new ATOM 805 N THR A 54 15.612 5.981 -12.276 1.00 13.12 N ATOM 806 CA THR A 54 15.675 6.759 -13.507 1.00 11.14 C ATOM 807 C THR A 54 15.524 8.249 -13.223 1.00 41.34 C ATOM 808 O THR A 54 14.891 8.660 -12.250 1.00 62.14 O ATOM 809 CB THR A 54 14.583 6.324 -14.503 1.00 2.44 C ATOM 810 OG1 THR A 54 14.193 7.435 -15.318 1.00 5.21 O ATOM 811 CG2 THR A 54 13.368 5.776 -13.769 1.00 4.51 C ATOM 0 H THR A 54 14.777 6.147 -11.714 1.00 13.12 H new ATOM 0 HA THR A 54 16.654 6.573 -13.949 1.00 11.14 H new ATOM 0 HB THR A 54 14.992 5.536 -15.135 1.00 2.44 H new ATOM 0 HG1 THR A 54 14.352 7.221 -16.261 1.00 5.21 H new ATOM 0 HG21 THR A 54 12.611 5.475 -14.493 1.00 4.51 H new ATOM 0 HG22 THR A 54 13.662 4.913 -13.172 1.00 4.51 H new ATOM 0 HG23 THR A 54 12.960 6.547 -13.115 1.00 4.51 H new ATOM 819 N PRO A 55 16.118 9.081 -14.092 1.00 71.35 N ATOM 820 CA PRO A 55 16.062 10.539 -13.957 1.00 2.20 C ATOM 821 C PRO A 55 14.668 11.094 -14.228 1.00 70.13 C ATOM 822 O PRO A 55 14.031 10.742 -15.221 1.00 62.33 O ATOM 823 CB PRO A 55 17.050 11.032 -15.018 1.00 35.01 C ATOM 824 CG PRO A 55 17.088 9.943 -16.034 1.00 42.31 C ATOM 825 CD PRO A 55 16.889 8.661 -15.275 1.00 32.23 C ATOM 0 HA PRO A 55 16.305 10.864 -12.945 1.00 2.20 H new ATOM 0 HB2 PRO A 55 16.721 11.973 -15.458 1.00 35.01 H new ATOM 0 HB3 PRO A 55 18.036 11.208 -14.589 1.00 35.01 H new ATOM 0 HG2 PRO A 55 16.306 10.079 -16.781 1.00 42.31 H new ATOM 0 HG3 PRO A 55 18.040 9.938 -16.565 1.00 42.31 H new ATOM 0 HD2 PRO A 55 16.347 7.924 -15.867 1.00 32.23 H new ATOM 0 HD3 PRO A 55 17.840 8.208 -14.995 1.00 32.23 H new ATOM 833 N VAL A 56 14.199 11.964 -13.340 1.00 11.04 N ATOM 834 CA VAL A 56 12.880 12.569 -13.484 1.00 62.13 C ATOM 835 C VAL A 56 12.878 14.009 -12.983 1.00 31.40 C ATOM 836 O VAL A 56 13.750 14.802 -13.337 1.00 62.51 O ATOM 837 CB VAL A 56 11.809 11.769 -12.720 1.00 32.12 C ATOM 838 CG1 VAL A 56 11.964 11.966 -11.220 1.00 23.14 C ATOM 839 CG2 VAL A 56 10.415 12.173 -13.177 1.00 64.12 C ATOM 0 H VAL A 56 14.713 12.266 -12.512 1.00 11.04 H new ATOM 0 HA VAL A 56 12.641 12.557 -14.547 1.00 62.13 H new ATOM 0 HB VAL A 56 11.946 10.710 -12.940 1.00 32.12 H new ATOM 0 HG11 VAL A 56 11.198 11.393 -10.697 1.00 23.14 H new ATOM 0 HG12 VAL A 56 12.951 11.623 -10.908 1.00 23.14 H new ATOM 0 HG13 VAL A 56 11.854 13.023 -10.979 1.00 23.14 H new ATOM 0 HG21 VAL A 56 9.671 11.598 -12.627 1.00 64.12 H new ATOM 0 HG22 VAL A 56 10.264 13.236 -12.989 1.00 64.12 H new ATOM 0 HG23 VAL A 56 10.310 11.975 -14.244 1.00 64.12 H new TER 849 VAL A 56