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 46 HIS :FLIP no HD1:sc= -0.363 F(o=-3.2,f=-0.53) USER MOD Set 1.2: A 47 HIS : no HD1:sc= -0.17 X(o=-0.53,f=-1) USER MOD Set 2.1: A 39 HIS :FLIP no HE2:sc= -1.49 X(o=-1.4,f=-0.93) USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= 0.00105 F(o=-1.7,f=-0.93) USER MOD Set 2.3: A 53 GLN : amide:sc= 0.567 K(o=-0.93,f=-4.8!) USER MOD Set 3.1: A 7 SER OG : rot -110:sc= 1.11 USER MOD Set 3.2: A 12 THR OG1 : rot 20:sc= 0.244 USER MOD Set 4.1: A 11 ASN : amide:sc= -2.1 K(o=-1.9,f=-4.7!) USER MOD Set 4.2: A 28 SER OG : rot 35:sc= 0.179 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.273 F(o=-1.1,f=-0.27) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 90:sc= 1.42 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.94 X(o=-1.9,f=-2.3!) USER MOD Single : A 22 HIS : no HE2:sc= -1.12 X(o=-1.1,f=-1.5) USER MOD Single : A 25 ASN : amide:sc= -0.37 X(o=-0.37,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.131 F(o=-0.9,f=-0.13) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 48 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.122) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.854 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.772 -0.672 -1.904 1.00 63.43 N ATOM 2 CA LYS A 1 2.009 0.101 -1.894 1.00 74.40 C ATOM 3 C LYS A 1 3.188 -0.765 -1.462 1.00 12.14 C ATOM 4 O LYS A 1 3.452 -0.921 -0.269 1.00 40.33 O ATOM 5 CB LYS A 1 1.874 1.303 -0.957 1.00 45.44 C ATOM 6 CG LYS A 1 1.674 2.621 -1.685 1.00 12.51 C ATOM 7 CD LYS A 1 0.462 3.371 -1.157 1.00 20.02 C ATOM 8 CE LYS A 1 -0.772 3.104 -2.005 1.00 61.21 C ATOM 9 NZ LYS A 1 -1.831 4.127 -1.782 1.00 23.24 N ATOM 0 H1 LYS A 1 -0.016 -0.062 -2.201 1.00 63.43 H new ATOM 0 H2 LYS A 1 0.864 -1.466 -2.569 1.00 63.43 H new ATOM 0 H3 LYS A 1 0.585 -1.040 -0.949 1.00 63.43 H new ATOM 0 HA LYS A 1 2.195 0.457 -2.907 1.00 74.40 H new ATOM 0 HB2 LYS A 1 1.032 1.137 -0.285 1.00 45.44 H new ATOM 0 HB3 LYS A 1 2.768 1.372 -0.337 1.00 45.44 H new ATOM 0 HG2 LYS A 1 2.564 3.240 -1.571 1.00 12.51 H new ATOM 0 HG3 LYS A 1 1.551 2.434 -2.752 1.00 12.51 H new ATOM 0 HD2 LYS A 1 0.268 3.072 -0.127 1.00 20.02 H new ATOM 0 HD3 LYS A 1 0.672 4.441 -1.145 1.00 20.02 H new ATOM 0 HE2 LYS A 1 -0.493 3.094 -3.059 1.00 61.21 H new ATOM 0 HE3 LYS A 1 -1.167 2.116 -1.770 1.00 61.21 H new ATOM 0 HZ1 LYS A 1 -2.655 3.909 -2.378 1.00 23.24 H new ATOM 0 HZ2 LYS A 1 -2.116 4.120 -0.782 1.00 23.24 H new ATOM 0 HZ3 LYS A 1 -1.463 5.067 -2.030 1.00 23.24 H new ATOM 23 N PHE A 2 3.895 -1.325 -2.438 1.00 15.40 N ATOM 24 CA PHE A 2 5.046 -2.174 -2.158 1.00 3.01 C ATOM 25 C PHE A 2 6.350 -1.422 -2.407 1.00 43.33 C ATOM 26 O PHE A 2 6.343 -0.281 -2.867 1.00 3.42 O ATOM 27 CB PHE A 2 4.999 -3.435 -3.023 1.00 32.55 C ATOM 28 CG PHE A 2 5.450 -3.210 -4.437 1.00 54.24 C ATOM 29 CD1 PHE A 2 4.536 -2.878 -5.425 1.00 3.41 C ATOM 30 CD2 PHE A 2 6.787 -3.331 -4.780 1.00 12.51 C ATOM 31 CE1 PHE A 2 4.948 -2.669 -6.728 1.00 11.12 C ATOM 32 CE2 PHE A 2 7.204 -3.123 -6.081 1.00 3.41 C ATOM 33 CZ PHE A 2 6.284 -2.793 -7.056 1.00 54.43 C ATOM 0 H PHE A 2 3.691 -1.206 -3.430 1.00 15.40 H new ATOM 0 HA PHE A 2 5.007 -2.461 -1.107 1.00 3.01 H new ATOM 0 HB2 PHE A 2 5.626 -4.201 -2.568 1.00 32.55 H new ATOM 0 HB3 PHE A 2 3.980 -3.821 -3.032 1.00 32.55 H new ATOM 0 HD1 PHE A 2 3.490 -2.782 -5.174 1.00 3.41 H new ATOM 0 HD2 PHE A 2 7.511 -3.591 -4.022 1.00 12.51 H new ATOM 0 HE1 PHE A 2 4.226 -2.409 -7.488 1.00 11.12 H new ATOM 0 HE2 PHE A 2 8.249 -3.219 -6.335 1.00 3.41 H new ATOM 0 HZ PHE A 2 6.608 -2.632 -8.073 1.00 54.43 H new ATOM 43 N GLY A 3 7.469 -2.071 -2.100 1.00 3.24 N ATOM 44 CA GLY A 3 8.766 -1.449 -2.296 1.00 54.40 C ATOM 45 C GLY A 3 9.878 -2.465 -2.459 1.00 30.42 C ATOM 46 O GLY A 3 9.934 -3.457 -1.732 1.00 53.43 O ATOM 0 H GLY A 3 7.501 -3.017 -1.719 1.00 3.24 H new ATOM 0 HA2 GLY A 3 8.729 -0.810 -3.179 1.00 54.40 H new ATOM 0 HA3 GLY A 3 8.989 -0.805 -1.445 1.00 54.40 H new ATOM 50 N GLY A 4 10.766 -2.220 -3.417 1.00 64.32 N ATOM 51 CA GLY A 4 11.870 -3.132 -3.657 1.00 75.21 C ATOM 52 C GLY A 4 13.214 -2.433 -3.639 1.00 43.13 C ATOM 53 O GLY A 4 13.283 -1.211 -3.515 1.00 2.32 O ATOM 0 H GLY A 4 10.741 -1.406 -4.032 1.00 64.32 H new ATOM 0 HA2 GLY A 4 11.861 -3.915 -2.899 1.00 75.21 H new ATOM 0 HA3 GLY A 4 11.731 -3.620 -4.622 1.00 75.21 H new ATOM 57 N GLU A 5 14.286 -3.210 -3.763 1.00 34.34 N ATOM 58 CA GLU A 5 15.635 -2.657 -3.757 1.00 53.05 C ATOM 59 C GLU A 5 16.295 -2.821 -5.123 1.00 64.42 C ATOM 60 O GLU A 5 15.975 -3.744 -5.873 1.00 44.04 O ATOM 61 CB GLU A 5 16.485 -3.337 -2.682 1.00 73.12 C ATOM 62 CG GLU A 5 15.761 -3.519 -1.359 1.00 34.50 C ATOM 63 CD GLU A 5 16.602 -4.248 -0.329 1.00 72.32 C ATOM 64 OE1 GLU A 5 17.722 -4.678 -0.676 1.00 3.42 O ATOM 65 OE2 GLU A 5 16.140 -4.390 0.822 1.00 3.44 O ATOM 0 H GLU A 5 14.246 -4.224 -3.869 1.00 34.34 H new ATOM 0 HA GLU A 5 15.563 -1.593 -3.532 1.00 53.05 H new ATOM 0 HB2 GLU A 5 16.806 -4.312 -3.048 1.00 73.12 H new ATOM 0 HB3 GLU A 5 17.386 -2.746 -2.515 1.00 73.12 H new ATOM 0 HG2 GLU A 5 15.479 -2.542 -0.966 1.00 34.50 H new ATOM 0 HG3 GLU A 5 14.838 -4.074 -1.528 1.00 34.50 H new ATOM 72 N CYS A 6 17.219 -1.920 -5.439 1.00 52.25 N ATOM 73 CA CYS A 6 17.925 -1.962 -6.714 1.00 71.42 C ATOM 74 C CYS A 6 19.430 -2.090 -6.498 1.00 61.53 C ATOM 75 O CYS A 6 19.991 -1.484 -5.585 1.00 74.04 O ATOM 76 CB CYS A 6 17.621 -0.705 -7.532 1.00 20.43 C ATOM 77 SG CYS A 6 18.296 -0.737 -9.223 1.00 61.34 S ATOM 0 H CYS A 6 17.497 -1.151 -4.829 1.00 52.25 H new ATOM 0 HA CYS A 6 17.578 -2.837 -7.264 1.00 71.42 H new ATOM 0 HB2 CYS A 6 16.540 -0.572 -7.586 1.00 20.43 H new ATOM 0 HB3 CYS A 6 18.023 0.162 -7.008 1.00 20.43 H new ATOM 82 N SER A 7 20.078 -2.884 -7.345 1.00 44.21 N ATOM 83 CA SER A 7 21.518 -3.095 -7.245 1.00 51.33 C ATOM 84 C SER A 7 22.269 -2.177 -8.205 1.00 61.22 C ATOM 85 O SER A 7 21.726 -1.745 -9.223 1.00 21.30 O ATOM 86 CB SER A 7 21.863 -4.555 -7.543 1.00 75.31 C ATOM 87 OG SER A 7 20.707 -5.286 -7.917 1.00 43.22 O ATOM 0 H SER A 7 19.629 -3.391 -8.108 1.00 44.21 H new ATOM 0 HA SER A 7 21.825 -2.857 -6.227 1.00 51.33 H new ATOM 0 HB2 SER A 7 22.601 -4.601 -8.343 1.00 75.31 H new ATOM 0 HB3 SER A 7 22.317 -5.012 -6.664 1.00 75.31 H new ATOM 0 HG SER A 7 20.476 -5.919 -7.206 1.00 43.22 H new ATOM 93 N LEU A 8 23.522 -1.883 -7.874 1.00 74.31 N ATOM 94 CA LEU A 8 24.350 -1.017 -8.706 1.00 13.23 C ATOM 95 C LEU A 8 24.919 -1.785 -9.894 1.00 24.00 C ATOM 96 O LEU A 8 24.764 -1.375 -11.045 1.00 23.05 O ATOM 97 CB LEU A 8 25.488 -0.418 -7.878 1.00 20.33 C ATOM 98 CG LEU A 8 26.565 0.332 -8.661 1.00 44.23 C ATOM 99 CD1 LEU A 8 25.945 1.109 -9.812 1.00 51.01 C ATOM 100 CD2 LEU A 8 27.341 1.265 -7.743 1.00 30.04 C ATOM 0 H LEU A 8 23.986 -2.232 -7.035 1.00 74.31 H new ATOM 0 HA LEU A 8 23.722 -0.211 -9.086 1.00 13.23 H new ATOM 0 HB2 LEU A 8 25.057 0.265 -7.146 1.00 20.33 H new ATOM 0 HB3 LEU A 8 25.967 -1.223 -7.320 1.00 20.33 H new ATOM 0 HG LEU A 8 27.260 -0.399 -9.075 1.00 44.23 H new ATOM 0 HD11 LEU A 8 26.727 1.637 -10.358 1.00 51.01 H new ATOM 0 HD12 LEU A 8 25.436 0.419 -10.484 1.00 51.01 H new ATOM 0 HD13 LEU A 8 25.227 1.829 -9.420 1.00 51.01 H new ATOM 0 HD21 LEU A 8 28.103 1.790 -8.318 1.00 30.04 H new ATOM 0 HD22 LEU A 8 26.658 1.989 -7.299 1.00 30.04 H new ATOM 0 HD23 LEU A 8 27.818 0.685 -6.953 1.00 30.04 H new ATOM 112 N LYS A 9 25.578 -2.903 -9.608 1.00 72.22 N ATOM 113 CA LYS A 9 26.168 -3.732 -10.652 1.00 62.13 C ATOM 114 C LYS A 9 25.165 -4.763 -11.161 1.00 3.30 C ATOM 115 O LYS A 9 25.111 -5.054 -12.356 1.00 42.34 O ATOM 116 CB LYS A 9 27.419 -4.439 -10.125 1.00 32.02 C ATOM 117 CG LYS A 9 27.191 -5.186 -8.822 1.00 63.11 C ATOM 118 CD LYS A 9 28.141 -4.712 -7.734 1.00 75.23 C ATOM 119 CE LYS A 9 27.744 -3.342 -7.207 1.00 0.21 C ATOM 120 NZ LYS A 9 28.823 -2.732 -6.381 1.00 33.01 N ATOM 0 H LYS A 9 25.717 -3.256 -8.661 1.00 72.22 H new ATOM 0 HA LYS A 9 26.447 -3.083 -11.482 1.00 62.13 H new ATOM 0 HB2 LYS A 9 27.775 -5.141 -10.879 1.00 32.02 H new ATOM 0 HB3 LYS A 9 28.208 -3.702 -9.978 1.00 32.02 H new ATOM 0 HG2 LYS A 9 26.161 -5.043 -8.495 1.00 63.11 H new ATOM 0 HG3 LYS A 9 27.328 -6.255 -8.986 1.00 63.11 H new ATOM 0 HD2 LYS A 9 28.146 -5.431 -6.915 1.00 75.23 H new ATOM 0 HD3 LYS A 9 29.156 -4.671 -8.128 1.00 75.23 H new ATOM 0 HE2 LYS A 9 27.512 -2.684 -8.044 1.00 0.21 H new ATOM 0 HE3 LYS A 9 26.836 -3.431 -6.610 1.00 0.21 H new ATOM 0 HZ1 LYS A 9 28.514 -1.799 -6.040 1.00 33.01 H new ATOM 0 HZ2 LYS A 9 29.028 -3.347 -5.568 1.00 33.01 H new ATOM 0 HZ3 LYS A 9 29.682 -2.623 -6.957 1.00 33.01 H new ATOM 134 N HIS A 10 24.372 -5.311 -10.246 1.00 54.04 N ATOM 135 CA HIS A 10 23.369 -6.308 -10.603 1.00 55.15 C ATOM 136 C HIS A 10 22.021 -5.648 -10.879 1.00 73.10 C ATOM 137 O HIS A 10 20.979 -6.301 -10.837 1.00 21.21 O ATOM 138 CB HIS A 10 23.225 -7.341 -9.485 1.00 53.32 C ATOM 139 CG HIS A 10 24.456 -8.165 -9.269 1.00 63.34 C ATOM 140 ND1 HIS A 10 25.519 -7.972 -8.454 1.00 21.31 N flip ATOM 141 CD2 HIS A 10 24.698 -9.346 -9.939 1.00 22.41 C flip ATOM 142 CE1 HIS A 10 26.374 -9.030 -8.643 1.00 74.12 C flip ATOM 143 NE2 HIS A 10 25.856 -9.845 -9.543 1.00 24.15 N flip ATOM 0 H HIS A 10 24.404 -5.082 -9.253 1.00 54.04 H new ATOM 0 HA HIS A 10 23.700 -6.811 -11.511 1.00 55.15 H new ATOM 0 HB2 HIS A 10 22.974 -6.827 -8.557 1.00 53.32 H new ATOM 0 HB3 HIS A 10 22.391 -8.003 -9.718 1.00 53.32 H new ATOM 0 HD2 HIS A 10 24.044 -9.793 -10.673 1.00 22.41 H new ATOM 0 HE1 HIS A 10 27.318 -9.172 -8.137 1.00 74.12 H new ATOM 0 HE2 HIS A 10 26.278 -10.712 -9.876 1.00 24.15 H new ATOM 151 N ASN A 11 22.050 -4.349 -11.160 1.00 74.42 N ATOM 152 CA ASN A 11 20.830 -3.601 -11.441 1.00 52.02 C ATOM 153 C ASN A 11 19.635 -4.540 -11.580 1.00 43.13 C ATOM 154 O ASN A 11 19.244 -4.905 -12.689 1.00 71.42 O ATOM 155 CB ASN A 11 20.996 -2.776 -12.719 1.00 72.00 C ATOM 156 CG ASN A 11 19.840 -1.821 -12.945 1.00 75.21 C ATOM 157 OD1 ASN A 11 19.559 -0.960 -12.112 1.00 2.25 O ATOM 158 ND2 ASN A 11 19.162 -1.971 -14.077 1.00 53.22 N ATOM 0 H ASN A 11 22.904 -3.793 -11.199 1.00 74.42 H new ATOM 0 HA ASN A 11 20.645 -2.928 -10.603 1.00 52.02 H new ATOM 0 HB2 ASN A 11 21.926 -2.210 -12.665 1.00 72.00 H new ATOM 0 HB3 ASN A 11 21.081 -3.448 -13.573 1.00 72.00 H new ATOM 0 HD21 ASN A 11 18.373 -1.358 -14.284 1.00 53.22 H new ATOM 0 HD22 ASN A 11 19.430 -2.699 -14.739 1.00 53.22 H new ATOM 165 N THR A 12 19.059 -4.927 -10.447 1.00 33.13 N ATOM 166 CA THR A 12 17.909 -5.823 -10.441 1.00 65.40 C ATOM 167 C THR A 12 16.800 -5.289 -9.542 1.00 60.33 C ATOM 168 O THR A 12 17.030 -4.411 -8.710 1.00 74.03 O ATOM 169 CB THR A 12 18.301 -7.236 -9.969 1.00 64.32 C ATOM 170 OG1 THR A 12 19.358 -7.156 -9.006 1.00 42.33 O ATOM 171 CG2 THR A 12 18.743 -8.096 -11.144 1.00 22.02 C ATOM 0 H THR A 12 19.370 -4.634 -9.521 1.00 33.13 H new ATOM 0 HA THR A 12 17.546 -5.878 -11.467 1.00 65.40 H new ATOM 0 HB THR A 12 17.426 -7.697 -9.510 1.00 64.32 H new ATOM 0 HG1 THR A 12 19.385 -6.254 -8.624 1.00 42.33 H new ATOM 0 HG21 THR A 12 19.015 -9.089 -10.786 1.00 22.02 H new ATOM 0 HG22 THR A 12 17.926 -8.180 -11.861 1.00 22.02 H new ATOM 0 HG23 THR A 12 19.605 -7.636 -11.628 1.00 22.02 H new ATOM 179 N CYS A 13 15.596 -5.825 -9.714 1.00 63.13 N ATOM 180 CA CYS A 13 14.450 -5.403 -8.919 1.00 10.24 C ATOM 181 C CYS A 13 13.910 -6.562 -8.085 1.00 52.54 C ATOM 182 O CYS A 13 13.638 -7.643 -8.607 1.00 71.34 O ATOM 183 CB CYS A 13 13.347 -4.855 -9.826 1.00 53.01 C ATOM 184 SG CYS A 13 13.496 -3.076 -10.187 1.00 41.41 S ATOM 0 H CYS A 13 15.389 -6.553 -10.398 1.00 63.13 H new ATOM 0 HA CYS A 13 14.779 -4.614 -8.243 1.00 10.24 H new ATOM 0 HB2 CYS A 13 13.356 -5.407 -10.766 1.00 53.01 H new ATOM 0 HB3 CYS A 13 12.381 -5.040 -9.357 1.00 53.01 H new ATOM 189 N THR A 14 13.756 -6.327 -6.786 1.00 21.53 N ATOM 190 CA THR A 14 13.250 -7.350 -5.880 1.00 34.44 C ATOM 191 C THR A 14 12.157 -6.792 -4.975 1.00 3.50 C ATOM 192 O THR A 14 12.415 -5.929 -4.134 1.00 74.35 O ATOM 193 CB THR A 14 14.376 -7.934 -5.005 1.00 54.14 C ATOM 194 OG1 THR A 14 15.439 -8.416 -5.834 1.00 45.41 O ATOM 195 CG2 THR A 14 13.853 -9.066 -4.134 1.00 13.21 C ATOM 0 H THR A 14 13.974 -5.437 -6.338 1.00 21.53 H new ATOM 0 HA THR A 14 12.834 -8.143 -6.501 1.00 34.44 H new ATOM 0 HB THR A 14 14.751 -7.142 -4.357 1.00 54.14 H new ATOM 0 HG1 THR A 14 16.152 -8.784 -5.271 1.00 45.41 H new ATOM 0 HG21 THR A 14 14.666 -9.462 -3.525 1.00 13.21 H new ATOM 0 HG22 THR A 14 13.063 -8.690 -3.484 1.00 13.21 H new ATOM 0 HG23 THR A 14 13.455 -9.858 -4.768 1.00 13.21 H new ATOM 203 N TYR A 15 10.938 -7.288 -5.152 1.00 10.13 N ATOM 204 CA TYR A 15 9.806 -6.836 -4.352 1.00 34.41 C ATOM 205 C TYR A 15 8.994 -8.022 -3.839 1.00 0.15 C ATOM 206 O TYR A 15 9.116 -9.139 -4.343 1.00 44.24 O ATOM 207 CB TYR A 15 8.910 -5.909 -5.175 1.00 60.34 C ATOM 208 CG TYR A 15 8.123 -6.625 -6.250 1.00 43.11 C ATOM 209 CD1 TYR A 15 6.747 -6.786 -6.140 1.00 65.13 C ATOM 210 CD2 TYR A 15 8.755 -7.141 -7.375 1.00 4.43 C ATOM 211 CE1 TYR A 15 6.024 -7.440 -7.119 1.00 45.33 C ATOM 212 CE2 TYR A 15 8.040 -7.794 -8.359 1.00 63.43 C ATOM 213 CZ TYR A 15 6.675 -7.942 -8.227 1.00 43.41 C ATOM 214 OH TYR A 15 5.960 -8.593 -9.205 1.00 74.50 O ATOM 0 H TYR A 15 10.708 -8.003 -5.842 1.00 10.13 H new ATOM 0 HA TYR A 15 10.196 -6.287 -3.495 1.00 34.41 H new ATOM 0 HB2 TYR A 15 8.216 -5.400 -4.506 1.00 60.34 H new ATOM 0 HB3 TYR A 15 9.527 -5.140 -5.639 1.00 60.34 H new ATOM 0 HD1 TYR A 15 6.234 -6.393 -5.275 1.00 65.13 H new ATOM 0 HD2 TYR A 15 9.824 -7.029 -7.481 1.00 4.43 H new ATOM 0 HE1 TYR A 15 4.955 -7.558 -7.017 1.00 45.33 H new ATOM 0 HE2 TYR A 15 8.547 -8.187 -9.228 1.00 63.43 H new ATOM 0 HH TYR A 15 5.653 -7.944 -9.873 1.00 74.50 H new ATOM 224 N LEU A 16 8.164 -7.771 -2.832 1.00 43.30 N ATOM 225 CA LEU A 16 7.330 -8.816 -2.249 1.00 23.02 C ATOM 226 C LEU A 16 5.850 -8.478 -2.396 1.00 44.53 C ATOM 227 O LEU A 16 5.417 -7.377 -2.054 1.00 73.13 O ATOM 228 CB LEU A 16 7.677 -9.007 -0.771 1.00 73.12 C ATOM 229 CG LEU A 16 7.272 -7.868 0.166 1.00 63.33 C ATOM 230 CD1 LEU A 16 5.951 -8.184 0.850 1.00 41.53 C ATOM 231 CD2 LEU A 16 8.362 -7.614 1.197 1.00 33.13 C ATOM 0 H LEU A 16 8.051 -6.853 -2.402 1.00 43.30 H new ATOM 0 HA LEU A 16 7.526 -9.744 -2.785 1.00 23.02 H new ATOM 0 HB2 LEU A 16 7.202 -9.924 -0.422 1.00 73.12 H new ATOM 0 HB3 LEU A 16 8.754 -9.154 -0.687 1.00 73.12 H new ATOM 0 HG LEU A 16 7.142 -6.963 -0.427 1.00 63.33 H new ATOM 0 HD11 LEU A 16 5.679 -7.363 1.513 1.00 41.53 H new ATOM 0 HD12 LEU A 16 5.174 -8.316 0.097 1.00 41.53 H new ATOM 0 HD13 LEU A 16 6.052 -9.101 1.431 1.00 41.53 H new ATOM 0 HD21 LEU A 16 8.058 -6.801 1.856 1.00 33.13 H new ATOM 0 HD22 LEU A 16 8.523 -8.517 1.786 1.00 33.13 H new ATOM 0 HD23 LEU A 16 9.287 -7.342 0.689 1.00 33.13 H new ATOM 243 N LYS A 17 5.079 -9.431 -2.906 1.00 34.51 N ATOM 244 CA LYS A 17 3.646 -9.237 -3.096 1.00 20.41 C ATOM 245 C LYS A 17 2.846 -10.147 -2.169 1.00 60.32 C ATOM 246 O LYS A 17 2.579 -11.303 -2.496 1.00 43.25 O ATOM 247 CB LYS A 17 3.262 -9.510 -4.552 1.00 22.10 C ATOM 248 CG LYS A 17 3.877 -10.779 -5.116 1.00 25.23 C ATOM 249 CD LYS A 17 2.999 -11.395 -6.192 1.00 12.41 C ATOM 250 CE LYS A 17 2.018 -12.397 -5.604 1.00 73.54 C ATOM 251 NZ LYS A 17 0.682 -12.314 -6.257 1.00 14.33 N ATOM 0 H LYS A 17 5.422 -10.347 -3.196 1.00 34.51 H new ATOM 0 HA LYS A 17 3.410 -8.201 -2.852 1.00 20.41 H new ATOM 0 HB2 LYS A 17 2.177 -9.578 -4.626 1.00 22.10 H new ATOM 0 HB3 LYS A 17 3.570 -8.663 -5.165 1.00 22.10 H new ATOM 0 HG2 LYS A 17 4.859 -10.554 -5.531 1.00 25.23 H new ATOM 0 HG3 LYS A 17 4.028 -11.499 -4.312 1.00 25.23 H new ATOM 0 HD2 LYS A 17 2.451 -10.608 -6.710 1.00 12.41 H new ATOM 0 HD3 LYS A 17 3.625 -11.890 -6.935 1.00 12.41 H new ATOM 0 HE2 LYS A 17 2.416 -13.405 -5.719 1.00 73.54 H new ATOM 0 HE3 LYS A 17 1.911 -12.216 -4.534 1.00 73.54 H new ATOM 0 HZ1 LYS A 17 0.042 -13.013 -5.828 1.00 14.33 H new ATOM 0 HZ2 LYS A 17 0.290 -11.360 -6.126 1.00 14.33 H new ATOM 0 HZ3 LYS A 17 0.779 -12.512 -7.273 1.00 14.33 H new ATOM 265 N GLY A 18 2.465 -9.617 -1.011 1.00 34.31 N ATOM 266 CA GLY A 18 1.698 -10.395 -0.056 1.00 34.52 C ATOM 267 C GLY A 18 2.544 -10.893 1.099 1.00 71.51 C ATOM 268 O GLY A 18 2.741 -10.184 2.085 1.00 71.15 O ATOM 0 H GLY A 18 2.674 -8.663 -0.717 1.00 34.31 H new ATOM 0 HA2 GLY A 18 0.882 -9.786 0.332 1.00 34.52 H new ATOM 0 HA3 GLY A 18 1.246 -11.246 -0.565 1.00 34.52 H new ATOM 272 N GLY A 19 3.045 -12.119 0.978 1.00 21.21 N ATOM 273 CA GLY A 19 3.867 -12.691 2.028 1.00 23.22 C ATOM 274 C GLY A 19 5.083 -13.414 1.484 1.00 61.34 C ATOM 275 O GLY A 19 5.630 -14.304 2.136 1.00 50.02 O ATOM 0 H GLY A 19 2.896 -12.726 0.172 1.00 21.21 H new ATOM 0 HA2 GLY A 19 4.191 -11.899 2.703 1.00 23.22 H new ATOM 0 HA3 GLY A 19 3.268 -13.386 2.616 1.00 23.22 H new ATOM 279 N LYS A 20 5.507 -13.034 0.283 1.00 4.24 N ATOM 280 CA LYS A 20 6.666 -13.652 -0.350 1.00 40.45 C ATOM 281 C LYS A 20 7.393 -12.653 -1.246 1.00 23.53 C ATOM 282 O LYS A 20 6.788 -11.718 -1.768 1.00 21.23 O ATOM 283 CB LYS A 20 6.235 -14.869 -1.171 1.00 63.42 C ATOM 284 CG LYS A 20 6.918 -16.159 -0.750 1.00 30.10 C ATOM 285 CD LYS A 20 6.013 -17.362 -0.956 1.00 60.23 C ATOM 286 CE LYS A 20 4.998 -17.495 0.168 1.00 31.55 C ATOM 287 NZ LYS A 20 4.449 -18.877 0.259 1.00 14.32 N ATOM 0 H LYS A 20 5.065 -12.301 -0.271 1.00 4.24 H new ATOM 0 HA LYS A 20 7.350 -13.974 0.435 1.00 40.45 H new ATOM 0 HB2 LYS A 20 5.156 -14.993 -1.082 1.00 63.42 H new ATOM 0 HB3 LYS A 20 6.449 -14.681 -2.223 1.00 63.42 H new ATOM 0 HG2 LYS A 20 7.835 -16.290 -1.324 1.00 30.10 H new ATOM 0 HG3 LYS A 20 7.205 -16.094 0.299 1.00 30.10 H new ATOM 0 HD2 LYS A 20 5.492 -17.268 -1.909 1.00 60.23 H new ATOM 0 HD3 LYS A 20 6.617 -18.268 -1.011 1.00 60.23 H new ATOM 0 HE2 LYS A 20 5.467 -17.228 1.115 1.00 31.55 H new ATOM 0 HE3 LYS A 20 4.182 -16.790 0.006 1.00 31.55 H new ATOM 0 HZ1 LYS A 20 3.761 -18.927 1.037 1.00 14.32 H new ATOM 0 HZ2 LYS A 20 3.979 -19.123 -0.635 1.00 14.32 H new ATOM 0 HZ3 LYS A 20 5.224 -19.547 0.439 1.00 14.32 H new ATOM 301 N ASN A 21 8.695 -12.860 -1.420 1.00 33.24 N ATOM 302 CA ASN A 21 9.504 -11.978 -2.253 1.00 30.40 C ATOM 303 C ASN A 21 9.717 -12.583 -3.638 1.00 11.44 C ATOM 304 O ASN A 21 9.684 -13.802 -3.807 1.00 20.05 O ATOM 305 CB ASN A 21 10.856 -11.712 -1.587 1.00 55.12 C ATOM 306 CG ASN A 21 10.821 -10.503 -0.672 1.00 72.10 C ATOM 307 OD1 ASN A 21 10.206 -10.535 0.394 1.00 21.31 O ATOM 308 ND2 ASN A 21 11.483 -9.429 -1.086 1.00 14.31 N ATOM 0 H ASN A 21 9.211 -13.630 -0.995 1.00 33.24 H new ATOM 0 HA ASN A 21 8.970 -11.034 -2.366 1.00 30.40 H new ATOM 0 HB2 ASN A 21 11.155 -12.590 -1.014 1.00 55.12 H new ATOM 0 HB3 ASN A 21 11.613 -11.561 -2.356 1.00 55.12 H new ATOM 0 HD21 ASN A 21 11.496 -8.585 -0.513 1.00 14.31 H new ATOM 0 HD22 ASN A 21 11.979 -9.448 -1.977 1.00 14.31 H new ATOM 315 N HIS A 22 9.936 -11.721 -4.626 1.00 72.20 N ATOM 316 CA HIS A 22 10.156 -12.170 -5.996 1.00 54.34 C ATOM 317 C HIS A 22 11.379 -11.488 -6.601 1.00 64.44 C ATOM 318 O HIS A 22 11.869 -10.488 -6.077 1.00 33.05 O ATOM 319 CB HIS A 22 8.922 -11.883 -6.853 1.00 42.13 C ATOM 320 CG HIS A 22 7.671 -12.524 -6.336 1.00 2.32 C ATOM 321 ND1 HIS A 22 7.041 -13.569 -6.976 1.00 73.44 N ATOM 322 CD2 HIS A 22 6.934 -12.262 -5.231 1.00 25.22 C ATOM 323 CE1 HIS A 22 5.969 -13.922 -6.289 1.00 23.22 C ATOM 324 NE2 HIS A 22 5.882 -13.145 -5.225 1.00 4.34 N ATOM 0 H HIS A 22 9.966 -10.709 -4.504 1.00 72.20 H new ATOM 0 HA HIS A 22 10.334 -13.245 -5.976 1.00 54.34 H new ATOM 0 HB2 HIS A 22 8.772 -10.805 -6.909 1.00 42.13 H new ATOM 0 HB3 HIS A 22 9.106 -12.232 -7.869 1.00 42.13 H new ATOM 0 HD1 HIS A 22 7.354 -14.003 -7.845 1.00 73.44 H new ATOM 0 HD2 HIS A 22 7.136 -11.501 -4.492 1.00 25.22 H new ATOM 0 HE1 HIS A 22 5.281 -14.712 -6.553 1.00 23.22 H new ATOM 332 N VAL A 23 11.870 -12.038 -7.708 1.00 51.51 N ATOM 333 CA VAL A 23 13.036 -11.483 -8.385 1.00 2.23 C ATOM 334 C VAL A 23 12.678 -10.988 -9.781 1.00 53.23 C ATOM 335 O VAL A 23 11.942 -11.647 -10.516 1.00 30.33 O ATOM 336 CB VAL A 23 14.168 -12.522 -8.495 1.00 51.21 C ATOM 337 CG1 VAL A 23 15.468 -11.853 -8.914 1.00 41.15 C ATOM 338 CG2 VAL A 23 14.341 -13.263 -7.178 1.00 13.22 C ATOM 0 H VAL A 23 11.478 -12.867 -8.154 1.00 51.51 H new ATOM 0 HA VAL A 23 13.381 -10.643 -7.783 1.00 2.23 H new ATOM 0 HB VAL A 23 13.897 -13.248 -9.261 1.00 51.21 H new ATOM 0 HG11 VAL A 23 16.256 -12.603 -8.986 1.00 41.15 H new ATOM 0 HG12 VAL A 23 15.334 -11.373 -9.883 1.00 41.15 H new ATOM 0 HG13 VAL A 23 15.747 -11.104 -8.173 1.00 41.15 H new ATOM 0 HG21 VAL A 23 15.145 -13.993 -7.274 1.00 13.22 H new ATOM 0 HG22 VAL A 23 14.589 -12.552 -6.390 1.00 13.22 H new ATOM 0 HG23 VAL A 23 13.413 -13.776 -6.925 1.00 13.22 H new ATOM 348 N VAL A 24 13.203 -9.821 -10.143 1.00 30.42 N ATOM 349 CA VAL A 24 12.940 -9.238 -11.453 1.00 11.33 C ATOM 350 C VAL A 24 14.176 -8.532 -11.998 1.00 64.12 C ATOM 351 O VAL A 24 14.975 -7.983 -11.241 1.00 21.25 O ATOM 352 CB VAL A 24 11.773 -8.234 -11.396 1.00 31.12 C ATOM 353 CG1 VAL A 24 10.856 -8.413 -12.596 1.00 50.43 C ATOM 354 CG2 VAL A 24 10.999 -8.391 -10.096 1.00 0.35 C ATOM 0 H VAL A 24 13.813 -9.261 -9.547 1.00 30.42 H new ATOM 0 HA VAL A 24 12.671 -10.060 -12.117 1.00 11.33 H new ATOM 0 HB VAL A 24 12.183 -7.225 -11.429 1.00 31.12 H new ATOM 0 HG11 VAL A 24 10.038 -7.695 -12.539 1.00 50.43 H new ATOM 0 HG12 VAL A 24 11.421 -8.247 -13.513 1.00 50.43 H new ATOM 0 HG13 VAL A 24 10.452 -9.425 -12.597 1.00 50.43 H new ATOM 0 HG21 VAL A 24 10.178 -7.674 -10.072 1.00 0.35 H new ATOM 0 HG22 VAL A 24 10.599 -9.403 -10.031 1.00 0.35 H new ATOM 0 HG23 VAL A 24 11.664 -8.209 -9.252 1.00 0.35 H new ATOM 364 N ASN A 25 14.327 -8.551 -13.319 1.00 2.54 N ATOM 365 CA ASN A 25 15.467 -7.912 -13.967 1.00 22.24 C ATOM 366 C ASN A 25 15.075 -6.555 -14.544 1.00 22.41 C ATOM 367 O ASN A 25 13.998 -6.402 -15.121 1.00 44.42 O ATOM 368 CB ASN A 25 16.019 -8.811 -15.075 1.00 51.55 C ATOM 369 CG ASN A 25 17.529 -8.729 -15.188 1.00 40.31 C ATOM 370 OD1 ASN A 25 18.236 -9.703 -14.929 1.00 74.00 O ATOM 371 ND2 ASN A 25 18.031 -7.562 -15.576 1.00 71.11 N ATOM 0 H ASN A 25 13.675 -9.002 -13.961 1.00 2.54 H new ATOM 0 HA ASN A 25 16.241 -7.756 -13.215 1.00 22.24 H new ATOM 0 HB2 ASN A 25 15.728 -9.843 -14.881 1.00 51.55 H new ATOM 0 HB3 ASN A 25 15.570 -8.527 -16.027 1.00 51.55 H new ATOM 0 HD21 ASN A 25 19.040 -7.447 -15.670 1.00 71.11 H new ATOM 0 HD22 ASN A 25 17.407 -6.781 -15.780 1.00 71.11 H new ATOM 378 N CYS A 26 15.957 -5.574 -14.384 1.00 55.25 N ATOM 379 CA CYS A 26 15.704 -4.230 -14.889 1.00 43.52 C ATOM 380 C CYS A 26 16.394 -4.015 -16.233 1.00 41.13 C ATOM 381 O CYS A 26 17.610 -4.159 -16.349 1.00 63.51 O ATOM 382 CB CYS A 26 16.189 -3.185 -13.882 1.00 42.21 C ATOM 383 SG CYS A 26 14.850 -2.364 -12.960 1.00 0.53 S ATOM 0 H CYS A 26 16.853 -5.685 -13.909 1.00 55.25 H new ATOM 0 HA CYS A 26 14.629 -4.118 -15.030 1.00 43.52 H new ATOM 0 HB2 CYS A 26 16.863 -3.665 -13.172 1.00 42.21 H new ATOM 0 HB3 CYS A 26 16.769 -2.428 -14.411 1.00 42.21 H new ATOM 388 N GLY A 27 15.607 -3.668 -17.248 1.00 21.34 N ATOM 389 CA GLY A 27 16.159 -3.439 -18.570 1.00 61.00 C ATOM 390 C GLY A 27 16.750 -2.051 -18.719 1.00 55.12 C ATOM 391 O GLY A 27 16.261 -1.243 -19.509 1.00 44.03 O ATOM 0 H GLY A 27 14.597 -3.542 -17.177 1.00 21.34 H new ATOM 0 HA2 GLY A 27 16.930 -4.182 -18.772 1.00 61.00 H new ATOM 0 HA3 GLY A 27 15.377 -3.580 -19.316 1.00 61.00 H new ATOM 395 N SER A 28 17.802 -1.772 -17.957 1.00 62.20 N ATOM 396 CA SER A 28 18.457 -0.470 -18.004 1.00 14.10 C ATOM 397 C SER A 28 19.181 -0.273 -19.332 1.00 72.44 C ATOM 398 O SER A 28 20.021 -1.085 -19.720 1.00 2.45 O ATOM 399 CB SER A 28 19.446 -0.331 -16.845 1.00 51.43 C ATOM 400 OG SER A 28 20.402 -1.377 -16.862 1.00 53.32 O ATOM 0 H SER A 28 18.219 -2.430 -17.299 1.00 62.20 H new ATOM 0 HA SER A 28 17.690 0.299 -17.912 1.00 14.10 H new ATOM 0 HB2 SER A 28 19.954 0.631 -16.910 1.00 51.43 H new ATOM 0 HB3 SER A 28 18.906 -0.343 -15.898 1.00 51.43 H new ATOM 0 HG SER A 28 20.606 -1.619 -17.790 1.00 53.32 H new ATOM 406 N ALA A 29 18.848 0.810 -20.026 1.00 13.21 N ATOM 407 CA ALA A 29 19.467 1.116 -21.310 1.00 33.42 C ATOM 408 C ALA A 29 20.526 2.203 -21.164 1.00 15.31 C ATOM 409 O ALA A 29 21.722 1.938 -21.278 1.00 74.34 O ATOM 410 CB ALA A 29 18.409 1.538 -22.319 1.00 31.05 C ATOM 0 H ALA A 29 18.153 1.491 -19.720 1.00 13.21 H new ATOM 0 HA ALA A 29 19.959 0.213 -21.672 1.00 33.42 H new ATOM 0 HB1 ALA A 29 18.885 1.763 -23.273 1.00 31.05 H new ATOM 0 HB2 ALA A 29 17.692 0.729 -22.454 1.00 31.05 H new ATOM 0 HB3 ALA A 29 17.891 2.425 -21.954 1.00 31.05 H new ATOM 416 N ALA A 30 20.077 3.429 -20.911 1.00 64.33 N ATOM 417 CA ALA A 30 20.987 4.556 -20.749 1.00 13.25 C ATOM 418 C ALA A 30 21.115 4.951 -19.281 1.00 73.12 C ATOM 419 O ALA A 30 22.162 4.757 -18.666 1.00 1.12 O ATOM 420 CB ALA A 30 20.512 5.741 -21.576 1.00 53.14 C ATOM 0 H ALA A 30 19.090 3.666 -20.814 1.00 64.33 H new ATOM 0 HA ALA A 30 21.971 4.250 -21.104 1.00 13.25 H new ATOM 0 HB1 ALA A 30 21.201 6.575 -21.445 1.00 53.14 H new ATOM 0 HB2 ALA A 30 20.478 5.460 -22.629 1.00 53.14 H new ATOM 0 HB3 ALA A 30 19.516 6.038 -21.247 1.00 53.14 H new ATOM 426 N ASN A 31 20.042 5.506 -18.727 1.00 10.22 N ATOM 427 CA ASN A 31 20.035 5.930 -17.331 1.00 64.42 C ATOM 428 C ASN A 31 19.066 5.084 -16.511 1.00 13.41 C ATOM 429 O ASN A 31 18.939 5.264 -15.300 1.00 10.35 O ATOM 430 CB ASN A 31 19.655 7.408 -17.227 1.00 20.11 C ATOM 431 CG ASN A 31 18.623 7.814 -18.261 1.00 61.24 C ATOM 432 OD1 ASN A 31 17.471 7.154 -18.238 1.00 43.43 O flip ATOM 433 ND2 ASN A 31 18.859 8.710 -19.071 1.00 61.22 N flip ATOM 0 H ASN A 31 19.166 5.673 -19.223 1.00 10.22 H new ATOM 0 HA ASN A 31 21.039 5.792 -16.930 1.00 64.42 H new ATOM 0 HB2 ASN A 31 19.265 7.611 -16.230 1.00 20.11 H new ATOM 0 HB3 ASN A 31 20.549 8.020 -17.350 1.00 20.11 H new ATOM 0 HD21 ASN A 31 19.758 9.191 -19.052 1.00 61.22 H new ATOM 0 HD22 ASN A 31 18.155 8.972 -19.761 1.00 61.22 H new ATOM 440 N LYS A 32 18.383 4.161 -17.179 1.00 60.13 N ATOM 441 CA LYS A 32 17.426 3.285 -16.514 1.00 14.42 C ATOM 442 C LYS A 32 18.129 2.365 -15.521 1.00 14.53 C ATOM 443 O LYS A 32 17.485 1.590 -14.813 1.00 53.24 O ATOM 444 CB LYS A 32 16.663 2.452 -17.546 1.00 31.42 C ATOM 445 CG LYS A 32 15.611 3.240 -18.308 1.00 25.14 C ATOM 446 CD LYS A 32 14.681 3.985 -17.365 1.00 23.22 C ATOM 447 CE LYS A 32 13.312 4.203 -17.990 1.00 32.52 C ATOM 448 NZ LYS A 32 12.311 3.220 -17.490 1.00 23.44 N ATOM 0 H LYS A 32 18.475 4.000 -18.182 1.00 60.13 H new ATOM 0 HA LYS A 32 16.720 3.909 -15.966 1.00 14.42 H new ATOM 0 HB2 LYS A 32 17.374 2.030 -18.256 1.00 31.42 H new ATOM 0 HB3 LYS A 32 16.182 1.615 -17.040 1.00 31.42 H new ATOM 0 HG2 LYS A 32 16.099 3.950 -18.975 1.00 25.14 H new ATOM 0 HG3 LYS A 32 15.030 2.563 -18.934 1.00 25.14 H new ATOM 0 HD2 LYS A 32 14.573 3.422 -16.438 1.00 23.22 H new ATOM 0 HD3 LYS A 32 15.121 4.948 -17.104 1.00 23.22 H new ATOM 0 HE2 LYS A 32 12.969 5.214 -17.770 1.00 32.52 H new ATOM 0 HE3 LYS A 32 13.391 4.122 -19.074 1.00 32.52 H new ATOM 0 HZ1 LYS A 32 11.391 3.402 -17.940 1.00 23.44 H new ATOM 0 HZ2 LYS A 32 12.625 2.256 -17.722 1.00 23.44 H new ATOM 0 HZ3 LYS A 32 12.217 3.315 -16.459 1.00 23.44 H new ATOM 462 N LYS A 33 19.453 2.457 -15.472 1.00 2.34 N ATOM 463 CA LYS A 33 20.244 1.636 -14.563 1.00 64.32 C ATOM 464 C LYS A 33 20.308 2.266 -13.176 1.00 24.14 C ATOM 465 O LYS A 33 19.801 3.367 -12.959 1.00 23.24 O ATOM 466 CB LYS A 33 21.659 1.447 -15.115 1.00 23.21 C ATOM 467 CG LYS A 33 22.327 2.745 -15.535 1.00 74.02 C ATOM 468 CD LYS A 33 23.722 2.871 -14.947 1.00 31.42 C ATOM 469 CE LYS A 33 24.236 4.299 -15.033 1.00 4.45 C ATOM 470 NZ LYS A 33 25.298 4.446 -16.066 1.00 62.54 N ATOM 0 H LYS A 33 20.002 3.092 -16.051 1.00 2.34 H new ATOM 0 HA LYS A 33 19.760 0.663 -14.478 1.00 64.32 H new ATOM 0 HB2 LYS A 33 22.273 0.961 -14.357 1.00 23.21 H new ATOM 0 HB3 LYS A 33 21.619 0.775 -15.972 1.00 23.21 H new ATOM 0 HG2 LYS A 33 22.384 2.790 -16.623 1.00 74.02 H new ATOM 0 HG3 LYS A 33 21.718 3.589 -15.213 1.00 74.02 H new ATOM 0 HD2 LYS A 33 23.709 2.550 -13.905 1.00 31.42 H new ATOM 0 HD3 LYS A 33 24.403 2.205 -15.477 1.00 31.42 H new ATOM 0 HE2 LYS A 33 23.408 4.969 -15.265 1.00 4.45 H new ATOM 0 HE3 LYS A 33 24.629 4.602 -14.063 1.00 4.45 H new ATOM 0 HZ1 LYS A 33 25.622 5.434 -16.093 1.00 62.54 H new ATOM 0 HZ2 LYS A 33 26.099 3.826 -15.831 1.00 62.54 H new ATOM 0 HZ3 LYS A 33 24.916 4.181 -16.996 1.00 62.54 H new ATOM 484 N CYS A 34 20.936 1.562 -12.239 1.00 73.24 N ATOM 485 CA CYS A 34 21.067 2.052 -10.873 1.00 3.12 C ATOM 486 C CYS A 34 22.508 2.459 -10.577 1.00 40.24 C ATOM 487 O CYS A 34 23.444 1.983 -11.220 1.00 40.43 O ATOM 488 CB CYS A 34 20.614 0.981 -9.879 1.00 3.14 C ATOM 489 SG CYS A 34 18.868 1.120 -9.380 1.00 54.33 S ATOM 0 H CYS A 34 21.362 0.650 -12.402 1.00 73.24 H new ATOM 0 HA CYS A 34 20.430 2.930 -10.766 1.00 3.12 H new ATOM 0 HB2 CYS A 34 20.777 -0.002 -10.321 1.00 3.14 H new ATOM 0 HB3 CYS A 34 21.241 1.038 -8.989 1.00 3.14 H new ATOM 494 N LYS A 35 22.679 3.343 -9.600 1.00 34.11 N ATOM 495 CA LYS A 35 24.004 3.814 -9.217 1.00 1.15 C ATOM 496 C LYS A 35 24.313 3.450 -7.768 1.00 11.53 C ATOM 497 O LYS A 35 25.467 3.489 -7.341 1.00 33.24 O ATOM 498 CB LYS A 35 24.104 5.330 -9.405 1.00 74.54 C ATOM 499 CG LYS A 35 24.609 5.740 -10.778 1.00 34.51 C ATOM 500 CD LYS A 35 25.950 6.448 -10.690 1.00 11.12 C ATOM 501 CE LYS A 35 26.810 6.167 -11.912 1.00 62.32 C ATOM 502 NZ LYS A 35 27.926 7.144 -12.042 1.00 1.21 N ATOM 0 H LYS A 35 21.915 3.748 -9.059 1.00 34.11 H new ATOM 0 HA LYS A 35 24.735 3.325 -9.861 1.00 1.15 H new ATOM 0 HB2 LYS A 35 23.122 5.774 -9.241 1.00 74.54 H new ATOM 0 HB3 LYS A 35 24.770 5.739 -8.645 1.00 74.54 H new ATOM 0 HG2 LYS A 35 24.703 4.857 -11.411 1.00 34.51 H new ATOM 0 HG3 LYS A 35 23.880 6.397 -11.254 1.00 34.51 H new ATOM 0 HD2 LYS A 35 25.790 7.522 -10.596 1.00 11.12 H new ATOM 0 HD3 LYS A 35 26.475 6.124 -9.792 1.00 11.12 H new ATOM 0 HE2 LYS A 35 27.217 5.158 -11.845 1.00 62.32 H new ATOM 0 HE3 LYS A 35 26.190 6.202 -12.808 1.00 62.32 H new ATOM 0 HZ1 LYS A 35 28.489 6.918 -12.887 1.00 1.21 H new ATOM 0 HZ2 LYS A 35 27.538 8.105 -12.131 1.00 1.21 H new ATOM 0 HZ3 LYS A 35 28.532 7.093 -11.199 1.00 1.21 H new ATOM 516 N SER A 36 23.275 3.096 -7.017 1.00 13.50 N ATOM 517 CA SER A 36 23.435 2.728 -5.615 1.00 62.02 C ATOM 518 C SER A 36 22.755 1.394 -5.323 1.00 11.12 C ATOM 519 O SER A 36 21.569 1.215 -5.602 1.00 3.10 O ATOM 520 CB SER A 36 22.857 3.818 -4.710 1.00 61.51 C ATOM 521 OG SER A 36 23.857 4.363 -3.867 1.00 15.24 O ATOM 0 H SER A 36 22.314 3.056 -7.356 1.00 13.50 H new ATOM 0 HA SER A 36 24.501 2.625 -5.411 1.00 62.02 H new ATOM 0 HB2 SER A 36 22.421 4.609 -5.320 1.00 61.51 H new ATOM 0 HB3 SER A 36 22.052 3.403 -4.104 1.00 61.51 H new ATOM 0 HG SER A 36 23.463 5.058 -3.300 1.00 15.24 H new ATOM 527 N ASP A 37 23.514 0.461 -4.759 1.00 41.20 N ATOM 528 CA ASP A 37 22.986 -0.857 -4.427 1.00 52.11 C ATOM 529 C ASP A 37 21.855 -0.748 -3.409 1.00 30.41 C ATOM 530 O ASP A 37 20.951 -1.583 -3.380 1.00 34.22 O ATOM 531 CB ASP A 37 24.098 -1.752 -3.879 1.00 60.40 C ATOM 532 CG ASP A 37 23.561 -3.023 -3.250 1.00 61.11 C ATOM 533 OD1 ASP A 37 23.950 -3.328 -2.103 1.00 10.00 O ATOM 534 OD2 ASP A 37 22.751 -3.712 -3.905 1.00 25.33 O ATOM 0 H ASP A 37 24.497 0.593 -4.522 1.00 41.20 H new ATOM 0 HA ASP A 37 22.588 -1.303 -5.339 1.00 52.11 H new ATOM 0 HB2 ASP A 37 24.783 -2.011 -4.686 1.00 60.40 H new ATOM 0 HB3 ASP A 37 24.674 -1.198 -3.137 1.00 60.40 H new ATOM 539 N ARG A 38 21.914 0.285 -2.575 1.00 34.30 N ATOM 540 CA ARG A 38 20.896 0.501 -1.554 1.00 32.13 C ATOM 541 C ARG A 38 19.676 1.204 -2.142 1.00 2.30 C ATOM 542 O ARG A 38 18.602 1.217 -1.539 1.00 64.51 O ATOM 543 CB ARG A 38 21.468 1.327 -0.400 1.00 54.34 C ATOM 544 CG ARG A 38 22.706 0.715 0.232 1.00 25.22 C ATOM 545 CD ARG A 38 22.419 -0.668 0.795 1.00 72.43 C ATOM 546 NE ARG A 38 23.030 -0.864 2.106 1.00 3.15 N ATOM 547 CZ ARG A 38 24.338 -1.005 2.294 1.00 33.41 C ATOM 548 NH1 ARG A 38 25.167 -0.973 1.260 1.00 55.22 N ATOM 549 NH2 ARG A 38 24.818 -1.179 3.519 1.00 64.44 N ATOM 0 H ARG A 38 22.656 0.985 -2.586 1.00 34.30 H new ATOM 0 HA ARG A 38 20.585 -0.473 -1.175 1.00 32.13 H new ATOM 0 HB2 ARG A 38 21.712 2.325 -0.765 1.00 54.34 H new ATOM 0 HB3 ARG A 38 20.701 1.446 0.365 1.00 54.34 H new ATOM 0 HG2 ARG A 38 23.500 0.649 -0.512 1.00 25.22 H new ATOM 0 HG3 ARG A 38 23.068 1.365 1.028 1.00 25.22 H new ATOM 0 HD2 ARG A 38 21.341 -0.811 0.873 1.00 72.43 H new ATOM 0 HD3 ARG A 38 22.792 -1.425 0.105 1.00 72.43 H new ATOM 0 HE ARG A 38 22.420 -0.894 2.923 1.00 3.15 H new ATOM 0 HH11 ARG A 38 24.801 -0.840 0.317 1.00 55.22 H new ATOM 0 HH12 ARG A 38 26.170 -1.081 1.407 1.00 55.22 H new ATOM 0 HH21 ARG A 38 24.183 -1.205 4.317 1.00 64.44 H new ATOM 0 HH22 ARG A 38 25.822 -1.287 3.663 1.00 64.44 H new ATOM 563 N HIS A 39 19.849 1.790 -3.323 1.00 24.03 N ATOM 564 CA HIS A 39 18.763 2.496 -3.993 1.00 30.32 C ATOM 565 C HIS A 39 17.531 1.605 -4.116 1.00 33.41 C ATOM 566 O HIS A 39 17.629 0.379 -4.047 1.00 52.01 O ATOM 567 CB HIS A 39 19.209 2.964 -5.378 1.00 73.14 C ATOM 568 CG HIS A 39 18.639 4.291 -5.774 1.00 41.31 C ATOM 569 ND1 HIS A 39 17.386 4.641 -6.146 1.00 13.41 N flip ATOM 570 CD2 HIS A 39 19.388 5.448 -5.819 1.00 54.42 C flip ATOM 571 CE1 HIS A 39 17.399 5.990 -6.405 1.00 1.13 C flip ATOM 572 NE2 HIS A 39 18.619 6.453 -6.200 1.00 63.12 N flip ATOM 0 H HIS A 39 20.731 1.790 -3.835 1.00 24.03 H new ATOM 0 HA HIS A 39 18.502 3.366 -3.391 1.00 30.32 H new ATOM 0 HB2 HIS A 39 20.297 3.024 -5.399 1.00 73.14 H new ATOM 0 HB3 HIS A 39 18.917 2.217 -6.116 1.00 73.14 H new ATOM 0 HD1 HIS A 39 16.581 4.019 -6.220 1.00 13.41 H new ATOM 0 HD2 HIS A 39 20.439 5.521 -5.580 1.00 54.42 H new ATOM 0 HE1 HIS A 39 16.550 6.576 -6.724 1.00 1.13 H new ATOM 580 N HIS A 40 16.371 2.228 -4.298 1.00 11.45 N ATOM 581 CA HIS A 40 15.119 1.492 -4.430 1.00 61.40 C ATOM 582 C HIS A 40 14.633 1.502 -5.876 1.00 61.22 C ATOM 583 O HIS A 40 14.984 2.390 -6.654 1.00 13.03 O ATOM 584 CB HIS A 40 14.050 2.092 -3.516 1.00 63.03 C ATOM 585 CG HIS A 40 13.469 3.372 -4.034 1.00 63.54 C ATOM 586 ND1 HIS A 40 14.050 4.411 -4.678 1.00 34.33 N flip ATOM 587 CD2 HIS A 40 12.135 3.696 -3.913 1.00 3.13 C flip ATOM 588 CE1 HIS A 40 13.066 5.334 -4.931 1.00 43.53 C flip ATOM 589 NE2 HIS A 40 11.919 4.878 -4.460 1.00 51.45 N flip ATOM 0 H HIS A 40 16.272 3.241 -4.357 1.00 11.45 H new ATOM 0 HA HIS A 40 15.301 0.459 -4.133 1.00 61.40 H new ATOM 0 HB2 HIS A 40 13.248 1.366 -3.383 1.00 63.03 H new ATOM 0 HB3 HIS A 40 14.484 2.271 -2.532 1.00 63.03 H new ATOM 0 HD2 HIS A 40 11.383 3.079 -3.444 1.00 3.13 H new ATOM 0 HE1 HIS A 40 13.207 6.280 -5.434 1.00 43.53 H new ATOM 0 HE2 HIS A 40 11.020 5.357 -4.510 1.00 51.45 H new ATOM 597 N CYS A 41 13.825 0.509 -6.231 1.00 33.53 N ATOM 598 CA CYS A 41 13.291 0.402 -7.583 1.00 63.32 C ATOM 599 C CYS A 41 11.769 0.293 -7.561 1.00 3.43 C ATOM 600 O CYS A 41 11.167 0.102 -6.505 1.00 72.20 O ATOM 601 CB CYS A 41 13.889 -0.813 -8.295 1.00 64.24 C ATOM 602 SG CYS A 41 12.795 -2.269 -8.328 1.00 70.14 S ATOM 0 H CYS A 41 13.525 -0.234 -5.600 1.00 33.53 H new ATOM 0 HA CYS A 41 13.565 1.306 -8.127 1.00 63.32 H new ATOM 0 HB2 CYS A 41 14.137 -0.535 -9.319 1.00 64.24 H new ATOM 0 HB3 CYS A 41 14.823 -1.085 -7.804 1.00 64.24 H new ATOM 607 N GLU A 42 11.155 0.417 -8.733 1.00 42.52 N ATOM 608 CA GLU A 42 9.704 0.334 -8.847 1.00 51.13 C ATOM 609 C GLU A 42 9.300 -0.656 -9.936 1.00 13.11 C ATOM 610 O GLU A 42 9.939 -0.737 -10.985 1.00 52.42 O ATOM 611 CB GLU A 42 9.114 1.713 -9.152 1.00 30.32 C ATOM 612 CG GLU A 42 9.666 2.819 -8.269 1.00 51.40 C ATOM 613 CD GLU A 42 8.951 4.141 -8.475 1.00 21.24 C ATOM 614 OE1 GLU A 42 8.691 4.498 -9.643 1.00 12.33 O ATOM 615 OE2 GLU A 42 8.652 4.817 -7.469 1.00 3.25 O ATOM 0 H GLU A 42 11.639 0.575 -9.617 1.00 42.52 H new ATOM 0 HA GLU A 42 9.310 -0.019 -7.894 1.00 51.13 H new ATOM 0 HB2 GLU A 42 9.310 1.960 -10.195 1.00 30.32 H new ATOM 0 HB3 GLU A 42 8.031 1.670 -9.033 1.00 30.32 H new ATOM 0 HG2 GLU A 42 9.579 2.522 -7.224 1.00 51.40 H new ATOM 0 HG3 GLU A 42 10.728 2.948 -8.476 1.00 51.40 H new ATOM 622 N TYR A 43 8.235 -1.408 -9.678 1.00 3.50 N ATOM 623 CA TYR A 43 7.747 -2.395 -10.634 1.00 11.45 C ATOM 624 C TYR A 43 6.248 -2.231 -10.867 1.00 62.35 C ATOM 625 O TYR A 43 5.459 -2.218 -9.923 1.00 31.02 O ATOM 626 CB TYR A 43 8.045 -3.809 -10.135 1.00 24.43 C ATOM 627 CG TYR A 43 7.353 -4.891 -10.932 1.00 61.44 C ATOM 628 CD1 TYR A 43 7.927 -5.404 -12.089 1.00 43.55 C ATOM 629 CD2 TYR A 43 6.125 -5.401 -10.530 1.00 12.31 C ATOM 630 CE1 TYR A 43 7.298 -6.392 -12.822 1.00 43.40 C ATOM 631 CE2 TYR A 43 5.489 -6.390 -11.255 1.00 43.24 C ATOM 632 CZ TYR A 43 6.080 -6.882 -12.401 1.00 12.23 C ATOM 633 OH TYR A 43 5.449 -7.866 -13.127 1.00 3.01 O ATOM 0 H TYR A 43 7.694 -1.353 -8.815 1.00 3.50 H new ATOM 0 HA TYR A 43 8.264 -2.235 -11.580 1.00 11.45 H new ATOM 0 HB2 TYR A 43 9.121 -3.977 -10.168 1.00 24.43 H new ATOM 0 HB3 TYR A 43 7.742 -3.888 -9.091 1.00 24.43 H new ATOM 0 HD1 TYR A 43 8.882 -5.024 -12.421 1.00 43.55 H new ATOM 0 HD2 TYR A 43 5.659 -5.017 -9.634 1.00 12.31 H new ATOM 0 HE1 TYR A 43 7.758 -6.778 -13.720 1.00 43.40 H new ATOM 0 HE2 TYR A 43 4.535 -6.776 -10.927 1.00 43.24 H new ATOM 0 HH TYR A 43 4.602 -8.100 -12.694 1.00 3.01 H new ATOM 643 N ASP A 44 5.864 -2.108 -12.133 1.00 51.11 N ATOM 644 CA ASP A 44 4.460 -1.947 -12.494 1.00 30.24 C ATOM 645 C ASP A 44 3.769 -3.303 -12.607 1.00 4.32 C ATOM 646 O ASP A 44 3.849 -3.966 -13.640 1.00 44.32 O ATOM 647 CB ASP A 44 4.334 -1.185 -13.814 1.00 24.13 C ATOM 648 CG ASP A 44 5.032 0.160 -13.774 1.00 52.41 C ATOM 649 OD1 ASP A 44 5.227 0.695 -12.662 1.00 45.24 O ATOM 650 OD2 ASP A 44 5.383 0.678 -14.855 1.00 12.33 O ATOM 0 H ASP A 44 6.505 -2.117 -12.926 1.00 51.11 H new ATOM 0 HA ASP A 44 3.971 -1.375 -11.706 1.00 30.24 H new ATOM 0 HB2 ASP A 44 4.756 -1.786 -14.619 1.00 24.13 H new ATOM 0 HB3 ASP A 44 3.279 -1.037 -14.046 1.00 24.13 H new ATOM 655 N GLU A 45 3.093 -3.708 -11.537 1.00 12.25 N ATOM 656 CA GLU A 45 2.390 -4.985 -11.516 1.00 62.42 C ATOM 657 C GLU A 45 1.203 -4.969 -12.475 1.00 1.21 C ATOM 658 O GLU A 45 0.771 -6.013 -12.964 1.00 33.24 O ATOM 659 CB GLU A 45 1.911 -5.307 -10.099 1.00 51.40 C ATOM 660 CG GLU A 45 3.021 -5.284 -9.061 1.00 54.23 C ATOM 661 CD GLU A 45 2.512 -4.956 -7.671 1.00 23.12 C ATOM 662 OE1 GLU A 45 1.781 -3.954 -7.528 1.00 53.11 O ATOM 663 OE2 GLU A 45 2.846 -5.701 -6.726 1.00 12.13 O ATOM 0 H GLU A 45 3.017 -3.170 -10.673 1.00 12.25 H new ATOM 0 HA GLU A 45 3.086 -5.758 -11.840 1.00 62.42 H new ATOM 0 HB2 GLU A 45 1.142 -4.589 -9.813 1.00 51.40 H new ATOM 0 HB3 GLU A 45 1.444 -6.292 -10.097 1.00 51.40 H new ATOM 0 HG2 GLU A 45 3.517 -6.255 -9.043 1.00 54.23 H new ATOM 0 HG3 GLU A 45 3.771 -4.549 -9.352 1.00 54.23 H new ATOM 670 N HIS A 46 0.680 -3.776 -12.739 1.00 50.32 N ATOM 671 CA HIS A 46 -0.457 -3.622 -13.639 1.00 74.03 C ATOM 672 C HIS A 46 0.000 -3.609 -15.095 1.00 33.11 C ATOM 673 O HIS A 46 -0.734 -4.030 -15.990 1.00 43.44 O ATOM 674 CB HIS A 46 -1.217 -2.334 -13.320 1.00 33.32 C ATOM 675 CG HIS A 46 -0.500 -1.093 -13.751 1.00 44.53 C ATOM 676 ND1 HIS A 46 0.780 -0.696 -13.556 1.00 4.42 N flip ATOM 677 CD2 HIS A 46 -1.105 -0.087 -14.475 1.00 33.22 C flip ATOM 678 CE1 HIS A 46 0.923 0.529 -14.160 1.00 60.13 C flip ATOM 679 NE2 HIS A 46 -0.228 0.874 -14.707 1.00 23.33 N flip ATOM 0 H HIS A 46 1.025 -2.902 -12.343 1.00 50.32 H new ATOM 0 HA HIS A 46 -1.122 -4.473 -13.492 1.00 74.03 H new ATOM 0 HB2 HIS A 46 -2.192 -2.368 -13.806 1.00 33.32 H new ATOM 0 HB3 HIS A 46 -1.398 -2.285 -12.246 1.00 33.32 H new ATOM 0 HD2 HIS A 46 -2.135 -0.085 -14.801 1.00 33.22 H new ATOM 0 HE1 HIS A 46 1.830 1.115 -14.184 1.00 60.13 H new ATOM 0 HE2 HIS A 46 -0.410 1.736 -15.221 1.00 23.33 H new ATOM 687 N HIS A 47 1.216 -3.123 -15.324 1.00 75.12 N ATOM 688 CA HIS A 47 1.770 -3.055 -16.671 1.00 62.35 C ATOM 689 C HIS A 47 2.741 -4.206 -16.918 1.00 4.12 C ATOM 690 O HIS A 47 3.311 -4.331 -18.002 1.00 51.42 O ATOM 691 CB HIS A 47 2.480 -1.718 -16.887 1.00 22.42 C ATOM 692 CG HIS A 47 1.569 -0.624 -17.351 1.00 71.32 C ATOM 693 ND1 HIS A 47 0.199 -0.764 -17.420 1.00 31.22 N ATOM 694 CD2 HIS A 47 1.839 0.634 -17.770 1.00 55.32 C ATOM 695 CE1 HIS A 47 -0.335 0.360 -17.862 1.00 43.35 C ATOM 696 NE2 HIS A 47 0.639 1.225 -18.082 1.00 51.32 N ATOM 0 H HIS A 47 1.836 -2.771 -14.595 1.00 75.12 H new ATOM 0 HA HIS A 47 0.947 -3.139 -17.380 1.00 62.35 H new ATOM 0 HB2 HIS A 47 2.955 -1.413 -15.954 1.00 22.42 H new ATOM 0 HB3 HIS A 47 3.275 -1.853 -17.620 1.00 22.42 H new ATOM 0 HD2 HIS A 47 2.816 1.089 -17.845 1.00 55.32 H new ATOM 0 HE1 HIS A 47 -1.388 0.541 -18.017 1.00 43.35 H new ATOM 0 HE2 HIS A 47 0.519 2.177 -18.427 1.00 51.32 H new ATOM 704 N LYS A 48 2.927 -5.045 -15.904 1.00 55.31 N ATOM 705 CA LYS A 48 3.828 -6.186 -16.009 1.00 41.24 C ATOM 706 C LYS A 48 5.201 -5.750 -16.511 1.00 40.01 C ATOM 707 O LYS A 48 5.789 -6.396 -17.378 1.00 24.40 O ATOM 708 CB LYS A 48 3.241 -7.241 -16.950 1.00 10.31 C ATOM 709 CG LYS A 48 1.728 -7.347 -16.875 1.00 73.33 C ATOM 710 CD LYS A 48 1.267 -7.780 -15.494 1.00 35.42 C ATOM 711 CE LYS A 48 -0.191 -7.418 -15.254 1.00 30.04 C ATOM 712 NZ LYS A 48 -1.071 -7.899 -16.355 1.00 22.14 N ATOM 0 H LYS A 48 2.465 -4.955 -14.999 1.00 55.31 H new ATOM 0 HA LYS A 48 3.944 -6.618 -15.015 1.00 41.24 H new ATOM 0 HB2 LYS A 48 3.530 -7.004 -17.974 1.00 10.31 H new ATOM 0 HB3 LYS A 48 3.677 -8.211 -16.712 1.00 10.31 H new ATOM 0 HG2 LYS A 48 1.282 -6.384 -17.123 1.00 73.33 H new ATOM 0 HG3 LYS A 48 1.375 -8.062 -17.618 1.00 73.33 H new ATOM 0 HD2 LYS A 48 1.398 -8.857 -15.387 1.00 35.42 H new ATOM 0 HD3 LYS A 48 1.890 -7.306 -14.736 1.00 35.42 H new ATOM 0 HE2 LYS A 48 -0.522 -7.850 -14.310 1.00 30.04 H new ATOM 0 HE3 LYS A 48 -0.286 -6.336 -15.160 1.00 30.04 H new ATOM 0 HZ1 LYS A 48 -2.066 -7.833 -16.059 1.00 22.14 H new ATOM 0 HZ2 LYS A 48 -0.922 -7.312 -17.200 1.00 22.14 H new ATOM 0 HZ3 LYS A 48 -0.841 -8.889 -16.576 1.00 22.14 H new ATOM 726 N ARG A 49 5.706 -4.651 -15.960 1.00 22.45 N ATOM 727 CA ARG A 49 7.010 -4.130 -16.351 1.00 62.13 C ATOM 728 C ARG A 49 7.833 -3.746 -15.125 1.00 30.10 C ATOM 729 O ARG A 49 7.283 -3.417 -14.074 1.00 4.03 O ATOM 730 CB ARG A 49 6.844 -2.916 -17.267 1.00 74.34 C ATOM 731 CG ARG A 49 5.926 -3.169 -18.452 1.00 52.13 C ATOM 732 CD ARG A 49 6.503 -2.595 -19.737 1.00 3.14 C ATOM 733 NE ARG A 49 5.689 -2.932 -20.901 1.00 43.04 N ATOM 734 CZ ARG A 49 5.959 -2.513 -22.133 1.00 2.03 C ATOM 735 NH1 ARG A 49 7.016 -1.745 -22.359 1.00 25.45 N ATOM 736 NH2 ARG A 49 5.171 -2.862 -23.141 1.00 71.24 N ATOM 0 H ARG A 49 5.232 -4.104 -15.241 1.00 22.45 H new ATOM 0 HA ARG A 49 7.539 -4.915 -16.891 1.00 62.13 H new ATOM 0 HB2 ARG A 49 6.450 -2.083 -16.685 1.00 74.34 H new ATOM 0 HB3 ARG A 49 7.824 -2.613 -17.635 1.00 74.34 H new ATOM 0 HG2 ARG A 49 5.769 -4.241 -18.570 1.00 52.13 H new ATOM 0 HG3 ARG A 49 4.950 -2.723 -18.259 1.00 52.13 H new ATOM 0 HD2 ARG A 49 6.578 -1.511 -19.648 1.00 3.14 H new ATOM 0 HD3 ARG A 49 7.515 -2.973 -19.881 1.00 3.14 H new ATOM 0 HE ARG A 49 4.868 -3.521 -20.761 1.00 43.04 H new ATOM 0 HH11 ARG A 49 7.624 -1.474 -21.586 1.00 25.45 H new ATOM 0 HH12 ARG A 49 7.221 -1.425 -23.306 1.00 25.45 H new ATOM 0 HH21 ARG A 49 4.357 -3.452 -22.971 1.00 71.24 H new ATOM 0 HH22 ARG A 49 5.379 -2.540 -24.086 1.00 71.24 H new ATOM 750 N VAL A 50 9.154 -3.791 -15.267 1.00 71.21 N ATOM 751 CA VAL A 50 10.053 -3.448 -14.172 1.00 12.32 C ATOM 752 C VAL A 50 10.773 -2.132 -14.444 1.00 12.31 C ATOM 753 O VAL A 50 11.180 -1.857 -15.573 1.00 1.03 O ATOM 754 CB VAL A 50 11.099 -4.553 -13.936 1.00 71.54 C ATOM 755 CG1 VAL A 50 11.438 -4.662 -12.458 1.00 31.04 C ATOM 756 CG2 VAL A 50 10.597 -5.884 -14.476 1.00 22.41 C ATOM 0 H VAL A 50 9.625 -4.062 -16.130 1.00 71.21 H new ATOM 0 HA VAL A 50 9.437 -3.345 -13.278 1.00 12.32 H new ATOM 0 HB VAL A 50 12.010 -4.288 -14.473 1.00 71.54 H new ATOM 0 HG11 VAL A 50 12.179 -5.448 -12.312 1.00 31.04 H new ATOM 0 HG12 VAL A 50 11.842 -3.713 -12.106 1.00 31.04 H new ATOM 0 HG13 VAL A 50 10.537 -4.903 -11.895 1.00 31.04 H new ATOM 0 HG21 VAL A 50 11.348 -6.654 -14.301 1.00 22.41 H new ATOM 0 HG22 VAL A 50 9.672 -6.157 -13.968 1.00 22.41 H new ATOM 0 HG23 VAL A 50 10.411 -5.795 -15.546 1.00 22.41 H new ATOM 766 N ASP A 51 10.927 -1.322 -13.402 1.00 52.23 N ATOM 767 CA ASP A 51 11.600 -0.034 -13.528 1.00 34.11 C ATOM 768 C ASP A 51 12.629 0.152 -12.418 1.00 25.51 C ATOM 769 O ASP A 51 12.427 -0.294 -11.288 1.00 2.21 O ATOM 770 CB ASP A 51 10.579 1.105 -13.489 1.00 61.54 C ATOM 771 CG ASP A 51 9.476 0.928 -14.514 1.00 51.11 C ATOM 772 OD1 ASP A 51 8.290 0.985 -14.126 1.00 1.23 O ATOM 773 OD2 ASP A 51 9.798 0.734 -15.705 1.00 21.13 O ATOM 0 H ASP A 51 10.595 -1.534 -12.461 1.00 52.23 H new ATOM 0 HA ASP A 51 12.118 -0.015 -14.487 1.00 34.11 H new ATOM 0 HB2 ASP A 51 10.140 1.162 -12.493 1.00 61.54 H new ATOM 0 HB3 ASP A 51 11.088 2.052 -13.667 1.00 61.54 H new ATOM 778 N CYS A 52 13.735 0.811 -12.748 1.00 20.12 N ATOM 779 CA CYS A 52 14.798 1.055 -11.780 1.00 61.54 C ATOM 780 C CYS A 52 15.001 2.551 -11.561 1.00 65.10 C ATOM 781 O CYS A 52 14.172 3.365 -11.965 1.00 11.20 O ATOM 782 CB CYS A 52 16.105 0.415 -12.255 1.00 55.31 C ATOM 783 SG CYS A 52 16.299 -1.329 -11.767 1.00 41.00 S ATOM 0 H CYS A 52 13.918 1.186 -13.679 1.00 20.12 H new ATOM 0 HA CYS A 52 14.504 0.604 -10.832 1.00 61.54 H new ATOM 0 HB2 CYS A 52 16.158 0.485 -13.341 1.00 55.31 H new ATOM 0 HB3 CYS A 52 16.943 0.988 -11.858 1.00 55.31 H new ATOM 788 N GLN A 53 16.110 2.904 -10.919 1.00 64.10 N ATOM 789 CA GLN A 53 16.422 4.302 -10.646 1.00 23.22 C ATOM 790 C GLN A 53 16.675 5.066 -11.941 1.00 52.41 C ATOM 791 O GLN A 53 17.715 4.902 -12.579 1.00 42.33 O ATOM 792 CB GLN A 53 17.645 4.404 -9.732 1.00 50.44 C ATOM 793 CG GLN A 53 18.297 5.778 -9.740 1.00 73.33 C ATOM 794 CD GLN A 53 19.775 5.720 -10.069 1.00 5.10 C ATOM 795 OE1 GLN A 53 20.625 5.841 -9.186 1.00 12.04 O ATOM 796 NE2 GLN A 53 20.092 5.534 -11.345 1.00 53.32 N ATOM 0 H GLN A 53 16.807 2.242 -10.578 1.00 64.10 H new ATOM 0 HA GLN A 53 15.564 4.749 -10.144 1.00 23.22 H new ATOM 0 HB2 GLN A 53 17.348 4.158 -8.713 1.00 50.44 H new ATOM 0 HB3 GLN A 53 18.380 3.660 -10.038 1.00 50.44 H new ATOM 0 HG2 GLN A 53 17.791 6.412 -10.468 1.00 73.33 H new ATOM 0 HG3 GLN A 53 18.164 6.245 -8.764 1.00 73.33 H new ATOM 0 HE21 GLN A 53 19.356 5.439 -12.045 1.00 53.32 H new ATOM 0 HE22 GLN A 53 21.072 5.487 -11.625 1.00 53.32 H new ATOM 805 N THR A 54 15.716 5.903 -12.325 1.00 52.13 N ATOM 806 CA THR A 54 15.833 6.692 -13.545 1.00 62.01 C ATOM 807 C THR A 54 15.619 8.175 -13.264 1.00 32.33 C ATOM 808 O THR A 54 14.906 8.559 -12.336 1.00 70.51 O ATOM 809 CB THR A 54 14.821 6.232 -14.611 1.00 63.24 C ATOM 810 OG1 THR A 54 14.466 7.332 -15.457 1.00 23.32 O ATOM 811 CG2 THR A 54 13.570 5.662 -13.960 1.00 23.01 C ATOM 0 H THR A 54 14.849 6.052 -11.808 1.00 52.13 H new ATOM 0 HA THR A 54 16.843 6.539 -13.924 1.00 62.01 H new ATOM 0 HB THR A 54 15.288 5.450 -15.210 1.00 63.24 H new ATOM 0 HG1 THR A 54 13.823 7.031 -16.133 1.00 23.32 H new ATOM 0 HG21 THR A 54 12.870 5.344 -14.733 1.00 23.01 H new ATOM 0 HG22 THR A 54 13.840 4.807 -13.340 1.00 23.01 H new ATOM 0 HG23 THR A 54 13.102 6.426 -13.339 1.00 23.01 H new ATOM 819 N PRO A 55 16.249 9.030 -14.082 1.00 54.45 N ATOM 820 CA PRO A 55 16.140 10.486 -13.942 1.00 25.52 C ATOM 821 C PRO A 55 14.754 11.002 -14.309 1.00 75.00 C ATOM 822 O PRO A 55 14.201 10.641 -15.348 1.00 52.22 O ATOM 823 CB PRO A 55 17.186 11.016 -14.926 1.00 23.33 C ATOM 824 CG PRO A 55 17.330 9.937 -15.944 1.00 13.44 C ATOM 825 CD PRO A 55 17.114 8.643 -15.209 1.00 43.10 C ATOM 0 HA PRO A 55 16.300 10.809 -12.913 1.00 25.52 H new ATOM 0 HB2 PRO A 55 16.862 11.951 -15.383 1.00 23.33 H new ATOM 0 HB3 PRO A 55 18.133 11.218 -14.426 1.00 23.33 H new ATOM 0 HG2 PRO A 55 16.601 10.057 -16.746 1.00 13.44 H new ATOM 0 HG3 PRO A 55 18.318 9.964 -16.404 1.00 13.44 H new ATOM 0 HD2 PRO A 55 16.637 7.896 -15.843 1.00 43.10 H new ATOM 0 HD3 PRO A 55 18.055 8.215 -14.864 1.00 43.10 H new ATOM 833 N VAL A 56 14.196 11.849 -13.450 1.00 11.22 N ATOM 834 CA VAL A 56 12.874 12.417 -13.685 1.00 34.20 C ATOM 835 C VAL A 56 12.794 13.853 -13.180 1.00 23.03 C ATOM 836 O VAL A 56 11.977 14.643 -13.651 1.00 12.42 O ATOM 837 CB VAL A 56 11.775 11.582 -13.001 1.00 12.12 C ATOM 838 CG1 VAL A 56 11.811 11.784 -11.494 1.00 24.44 C ATOM 839 CG2 VAL A 56 10.407 11.940 -13.562 1.00 10.51 C ATOM 0 H VAL A 56 14.639 12.157 -12.585 1.00 11.22 H new ATOM 0 HA VAL A 56 12.712 12.405 -14.763 1.00 34.20 H new ATOM 0 HB VAL A 56 11.963 10.528 -13.207 1.00 12.12 H new ATOM 0 HG11 VAL A 56 11.028 11.186 -11.028 1.00 24.44 H new ATOM 0 HG12 VAL A 56 12.782 11.474 -11.108 1.00 24.44 H new ATOM 0 HG13 VAL A 56 11.649 12.837 -11.264 1.00 24.44 H new ATOM 0 HG21 VAL A 56 9.643 11.341 -13.067 1.00 10.51 H new ATOM 0 HG22 VAL A 56 10.208 12.997 -13.388 1.00 10.51 H new ATOM 0 HG23 VAL A 56 10.389 11.739 -14.633 1.00 10.51 H new TER 849 VAL A 56