USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 455 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 54 GLN : amide:sc= -2.39! K(o=-2.4!,f=-0.31) USER MOD Set 1.2: A 59 TYR OH : rot 124:sc= 0.0251 USER MOD Set 2.1: A 24 TYR OH : rot 30:sc= 0.47 USER MOD Set 2.2: A 26 ASN : amide:sc= 1.49 K(o=2,f=-4.4!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 171:sc= -0.0243 (180deg=-0.148) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -68:sc= 0.712 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= -0.0619 (180deg=-0.373) USER MOD Single : A 21 LYS NZ :NH3+ 135:sc= -0.387 (180deg=-2.13!) USER MOD Single : A 25 TYR OH : rot 50:sc= -1.71! USER MOD Single : A 27 SER OG : rot -65:sc= 0.545 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.962 K(o=-0.96,f=-0.15) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -89:sc= 1.18 USER MOD Single : A 40 GLN : amide:sc= -0.466 K(o=-0.47,f=-4.7!) USER MOD Single : A 43 ASN : amide:sc= -0.76 K(o=-0.76,f=-8.9!) USER MOD Single : A 45 ASN : amide:sc= -2.17! K(o=-2.2!,f=-0.63) USER MOD Single : A 46 ASN : amide:sc= -2.2! C(o=-2.2!,f=-4!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00138 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0109 USER MOD Single : A 60 THR OG1 : rot -83:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.660 -13.710 -9.368 1.00 64.02 N ATOM 2 CA LYS A 1 1.412 -14.444 -9.551 1.00 3.33 C ATOM 3 C LYS A 1 0.437 -14.107 -8.430 1.00 62.24 C ATOM 4 O LYS A 1 -0.635 -13.547 -8.685 1.00 53.31 O ATOM 5 CB LYS A 1 1.641 -15.963 -9.652 1.00 64.15 C ATOM 6 CG LYS A 1 0.353 -16.781 -9.639 1.00 73.52 C ATOM 7 CD LYS A 1 0.629 -18.269 -9.709 1.00 21.53 C ATOM 8 CE LYS A 1 -0.650 -19.094 -9.590 1.00 63.12 C ATOM 9 NZ LYS A 1 -1.642 -18.748 -10.622 1.00 43.32 N ATOM 0 H1 LYS A 1 3.318 -13.947 -10.138 1.00 64.02 H new ATOM 0 H2 LYS A 1 2.467 -12.688 -9.380 1.00 64.02 H new ATOM 0 H3 LYS A 1 3.086 -13.971 -8.456 1.00 64.02 H new ATOM 0 HA LYS A 1 0.978 -14.131 -10.500 1.00 3.33 H new ATOM 0 HB2 LYS A 1 2.188 -16.179 -10.570 1.00 64.15 H new ATOM 0 HB3 LYS A 1 2.272 -16.282 -8.822 1.00 64.15 H new ATOM 0 HG2 LYS A 1 -0.210 -16.558 -8.732 1.00 73.52 H new ATOM 0 HG3 LYS A 1 -0.272 -16.488 -10.482 1.00 73.52 H new ATOM 0 HD2 LYS A 1 1.124 -18.502 -10.652 1.00 21.53 H new ATOM 0 HD3 LYS A 1 1.316 -18.548 -8.910 1.00 21.53 H new ATOM 0 HE2 LYS A 1 -0.404 -20.153 -9.668 1.00 63.12 H new ATOM 0 HE3 LYS A 1 -1.088 -18.940 -8.604 1.00 63.12 H new ATOM 0 HZ1 LYS A 1 -2.424 -19.433 -10.596 1.00 43.32 H new ATOM 0 HZ2 LYS A 1 -2.012 -17.793 -10.441 1.00 43.32 H new ATOM 0 HZ3 LYS A 1 -1.191 -18.773 -11.559 1.00 43.32 H new ATOM 22 N ASP A 2 0.805 -14.412 -7.194 1.00 32.23 N ATOM 23 CA ASP A 2 -0.096 -14.142 -6.099 1.00 73.42 C ATOM 24 C ASP A 2 0.237 -12.864 -5.367 1.00 41.22 C ATOM 25 O ASP A 2 -0.269 -11.770 -5.562 1.00 74.32 O ATOM 26 CB ASP A 2 -0.372 -15.296 -5.113 1.00 74.03 C ATOM 27 CG ASP A 2 -1.019 -16.512 -5.697 1.00 2.13 C ATOM 28 OD1 ASP A 2 -2.266 -16.538 -5.874 1.00 31.03 O ATOM 29 OD2 ASP A 2 -0.301 -17.507 -5.915 1.00 31.34 O ATOM 0 H ASP A 2 1.696 -14.834 -6.935 1.00 32.23 H new ATOM 0 HA ASP A 2 -1.045 -14.016 -6.620 1.00 73.42 H new ATOM 0 HB2 ASP A 2 0.573 -15.594 -4.658 1.00 74.03 H new ATOM 0 HB3 ASP A 2 -1.007 -14.919 -4.311 1.00 74.03 H new ATOM 34 N ARG A 3 1.173 -13.243 -4.437 1.00 4.24 N ATOM 35 CA ARG A 3 1.597 -12.201 -3.464 1.00 41.51 C ATOM 36 C ARG A 3 2.477 -11.279 -4.318 1.00 2.31 C ATOM 37 O ARG A 3 3.520 -11.735 -4.787 1.00 35.04 O ATOM 38 CB ARG A 3 2.580 -12.816 -2.443 1.00 75.50 C ATOM 39 CG ARG A 3 2.252 -14.196 -1.948 1.00 55.11 C ATOM 40 CD ARG A 3 3.444 -14.813 -1.211 1.00 31.11 C ATOM 41 NE ARG A 3 3.161 -16.190 -0.786 1.00 32.45 N ATOM 42 CZ ARG A 3 4.034 -17.216 -0.765 1.00 64.04 C ATOM 43 NH1 ARG A 3 5.299 -17.049 -1.157 1.00 51.12 N ATOM 44 NH2 ARG A 3 3.626 -18.411 -0.343 1.00 34.02 N ATOM 0 H ARG A 3 1.605 -14.163 -4.347 1.00 4.24 H new ATOM 0 HA ARG A 3 0.747 -11.743 -2.958 1.00 41.51 H new ATOM 0 HB2 ARG A 3 3.571 -12.842 -2.896 1.00 75.50 H new ATOM 0 HB3 ARG A 3 2.640 -12.150 -1.582 1.00 75.50 H new ATOM 0 HG2 ARG A 3 1.391 -14.152 -1.281 1.00 55.11 H new ATOM 0 HG3 ARG A 3 1.972 -14.831 -2.789 1.00 55.11 H new ATOM 0 HD2 ARG A 3 4.319 -14.804 -1.861 1.00 31.11 H new ATOM 0 HD3 ARG A 3 3.688 -14.205 -0.340 1.00 31.11 H new ATOM 0 HE ARG A 3 2.210 -16.389 -0.476 1.00 32.45 H new ATOM 0 HH11 ARG A 3 5.617 -16.135 -1.478 1.00 51.12 H new ATOM 0 HH12 ARG A 3 5.948 -17.836 -1.135 1.00 51.12 H new ATOM 0 HH21 ARG A 3 2.661 -18.543 -0.040 1.00 34.02 H new ATOM 0 HH22 ARG A 3 4.278 -19.195 -0.323 1.00 34.02 H new ATOM 58 N PRO A 4 2.101 -10.047 -4.590 1.00 23.13 N ATOM 59 CA PRO A 4 2.882 -9.204 -5.480 1.00 52.11 C ATOM 60 C PRO A 4 4.081 -8.580 -4.772 1.00 71.01 C ATOM 61 O PRO A 4 4.005 -8.195 -3.598 1.00 11.33 O ATOM 62 CB PRO A 4 1.893 -8.131 -5.946 1.00 44.03 C ATOM 63 CG PRO A 4 0.599 -8.436 -5.247 1.00 34.25 C ATOM 64 CD PRO A 4 0.919 -9.358 -4.106 1.00 51.45 C ATOM 0 HA PRO A 4 3.308 -9.771 -6.308 1.00 52.11 H new ATOM 0 HB2 PRO A 4 2.250 -7.133 -5.691 1.00 44.03 H new ATOM 0 HB3 PRO A 4 1.768 -8.158 -7.029 1.00 44.03 H new ATOM 0 HG2 PRO A 4 0.133 -7.520 -4.883 1.00 34.25 H new ATOM 0 HG3 PRO A 4 -0.108 -8.903 -5.933 1.00 34.25 H new ATOM 0 HD2 PRO A 4 1.116 -8.811 -3.184 1.00 51.45 H new ATOM 0 HD3 PRO A 4 0.101 -10.049 -3.899 1.00 51.45 H new ATOM 72 N SER A 5 5.192 -8.478 -5.478 1.00 24.11 N ATOM 73 CA SER A 5 6.392 -7.830 -4.976 1.00 64.33 C ATOM 74 C SER A 5 6.204 -6.335 -4.645 1.00 53.00 C ATOM 75 O SER A 5 7.087 -5.698 -4.065 1.00 70.02 O ATOM 76 CB SER A 5 7.552 -8.043 -5.947 1.00 40.24 C ATOM 77 OG SER A 5 7.876 -9.435 -6.035 1.00 1.15 O ATOM 0 H SER A 5 5.289 -8.846 -6.425 1.00 24.11 H new ATOM 0 HA SER A 5 6.626 -8.307 -4.024 1.00 64.33 H new ATOM 0 HB2 SER A 5 7.285 -7.662 -6.933 1.00 40.24 H new ATOM 0 HB3 SER A 5 8.423 -7.480 -5.613 1.00 40.24 H new ATOM 0 HG SER A 5 8.619 -9.559 -6.661 1.00 1.15 H new ATOM 83 N LEU A 6 5.012 -5.808 -4.940 1.00 72.12 N ATOM 84 CA LEU A 6 4.729 -4.399 -4.714 1.00 62.21 C ATOM 85 C LEU A 6 4.429 -4.157 -3.249 1.00 21.21 C ATOM 86 O LEU A 6 4.492 -3.057 -2.758 1.00 2.11 O ATOM 87 CB LEU A 6 3.553 -3.919 -5.566 1.00 40.35 C ATOM 88 CG LEU A 6 3.706 -4.040 -7.075 1.00 52.31 C ATOM 89 CD1 LEU A 6 2.451 -3.537 -7.767 1.00 23.03 C ATOM 90 CD2 LEU A 6 4.923 -3.266 -7.551 1.00 2.40 C ATOM 0 H LEU A 6 4.235 -6.338 -5.334 1.00 72.12 H new ATOM 0 HA LEU A 6 5.613 -3.832 -5.006 1.00 62.21 H new ATOM 0 HB2 LEU A 6 2.667 -4.479 -5.268 1.00 40.35 H new ATOM 0 HB3 LEU A 6 3.364 -2.873 -5.326 1.00 40.35 H new ATOM 0 HG LEU A 6 3.849 -5.090 -7.329 1.00 52.31 H new ATOM 0 HD11 LEU A 6 2.570 -3.627 -8.847 1.00 23.03 H new ATOM 0 HD12 LEU A 6 1.595 -4.130 -7.445 1.00 23.03 H new ATOM 0 HD13 LEU A 6 2.286 -2.492 -7.506 1.00 23.03 H new ATOM 0 HD21 LEU A 6 5.016 -3.364 -8.633 1.00 2.40 H new ATOM 0 HD22 LEU A 6 4.810 -2.214 -7.290 1.00 2.40 H new ATOM 0 HD23 LEU A 6 5.818 -3.664 -7.072 1.00 2.40 H new ATOM 102 N CYS A 7 4.156 -5.246 -2.567 1.00 64.21 N ATOM 103 CA CYS A 7 3.796 -5.239 -1.178 1.00 4.01 C ATOM 104 C CYS A 7 5.046 -5.244 -0.321 1.00 61.22 C ATOM 105 O CYS A 7 5.010 -4.963 0.862 1.00 32.15 O ATOM 106 CB CYS A 7 3.013 -6.522 -0.930 1.00 4.12 C ATOM 107 SG CYS A 7 1.684 -6.779 -2.156 1.00 32.41 S ATOM 0 H CYS A 7 4.180 -6.180 -2.977 1.00 64.21 H new ATOM 0 HA CYS A 7 3.211 -4.354 -0.928 1.00 4.01 H new ATOM 0 HB2 CYS A 7 3.696 -7.371 -0.956 1.00 4.12 H new ATOM 0 HB3 CYS A 7 2.580 -6.492 0.070 1.00 4.12 H new ATOM 112 N ASP A 8 6.152 -5.606 -0.937 1.00 12.33 N ATOM 113 CA ASP A 8 7.435 -5.712 -0.251 1.00 53.24 C ATOM 114 C ASP A 8 8.099 -4.344 -0.192 1.00 22.41 C ATOM 115 O ASP A 8 8.965 -4.053 0.652 1.00 13.54 O ATOM 116 CB ASP A 8 8.331 -6.694 -1.023 1.00 34.24 C ATOM 117 CG ASP A 8 9.657 -6.964 -0.353 1.00 71.31 C ATOM 118 OD1 ASP A 8 10.627 -6.219 -0.588 1.00 13.53 O ATOM 119 OD2 ASP A 8 9.763 -7.963 0.398 1.00 72.14 O ATOM 0 H ASP A 8 6.193 -5.837 -1.930 1.00 12.33 H new ATOM 0 HA ASP A 8 7.283 -6.074 0.766 1.00 53.24 H new ATOM 0 HB2 ASP A 8 7.798 -7.637 -1.147 1.00 34.24 H new ATOM 0 HB3 ASP A 8 8.513 -6.297 -2.022 1.00 34.24 H new ATOM 124 N LEU A 9 7.644 -3.513 -1.101 1.00 13.13 N ATOM 125 CA LEU A 9 8.069 -2.137 -1.193 1.00 2.31 C ATOM 126 C LEU A 9 7.620 -1.383 0.073 1.00 2.15 C ATOM 127 O LEU A 9 6.544 -1.653 0.629 1.00 55.22 O ATOM 128 CB LEU A 9 7.432 -1.497 -2.434 1.00 31.25 C ATOM 129 CG LEU A 9 7.768 -2.146 -3.783 1.00 32.35 C ATOM 130 CD1 LEU A 9 7.005 -1.466 -4.898 1.00 4.12 C ATOM 131 CD2 LEU A 9 9.261 -2.079 -4.057 1.00 61.54 C ATOM 0 H LEU A 9 6.958 -3.779 -1.807 1.00 13.13 H new ATOM 0 HA LEU A 9 9.155 -2.086 -1.277 1.00 2.31 H new ATOM 0 HB2 LEU A 9 6.349 -1.511 -2.308 1.00 31.25 H new ATOM 0 HB3 LEU A 9 7.735 -0.451 -2.473 1.00 31.25 H new ATOM 0 HG LEU A 9 7.472 -3.194 -3.739 1.00 32.35 H new ATOM 0 HD11 LEU A 9 7.254 -1.937 -5.849 1.00 4.12 H new ATOM 0 HD12 LEU A 9 5.934 -1.559 -4.716 1.00 4.12 H new ATOM 0 HD13 LEU A 9 7.276 -0.411 -4.934 1.00 4.12 H new ATOM 0 HD21 LEU A 9 9.476 -2.545 -5.019 1.00 61.54 H new ATOM 0 HD22 LEU A 9 9.580 -1.037 -4.079 1.00 61.54 H new ATOM 0 HD23 LEU A 9 9.799 -2.607 -3.270 1.00 61.54 H new ATOM 143 N PRO A 10 8.465 -0.468 0.570 1.00 53.24 N ATOM 144 CA PRO A 10 8.174 0.336 1.764 1.00 73.43 C ATOM 145 C PRO A 10 7.088 1.367 1.484 1.00 72.54 C ATOM 146 O PRO A 10 6.618 1.526 0.347 1.00 51.14 O ATOM 147 CB PRO A 10 9.511 1.039 2.059 1.00 1.40 C ATOM 148 CG PRO A 10 10.518 0.343 1.212 1.00 45.54 C ATOM 149 CD PRO A 10 9.777 -0.130 0.011 1.00 64.14 C ATOM 0 HA PRO A 10 7.809 -0.268 2.594 1.00 73.43 H new ATOM 0 HB2 PRO A 10 9.459 2.100 1.816 1.00 1.40 H new ATOM 0 HB3 PRO A 10 9.769 0.966 3.116 1.00 1.40 H new ATOM 0 HG2 PRO A 10 11.327 1.017 0.932 1.00 45.54 H new ATOM 0 HG3 PRO A 10 10.970 -0.492 1.747 1.00 45.54 H new ATOM 0 HD2 PRO A 10 9.707 0.643 -0.754 1.00 64.14 H new ATOM 0 HD3 PRO A 10 10.258 -0.993 -0.450 1.00 64.14 H new ATOM 157 N ALA A 11 6.711 2.074 2.537 1.00 35.44 N ATOM 158 CA ALA A 11 5.787 3.170 2.425 1.00 23.24 C ATOM 159 C ALA A 11 6.564 4.303 1.846 1.00 72.21 C ATOM 160 O ALA A 11 7.505 4.791 2.485 1.00 70.04 O ATOM 161 CB ALA A 11 5.292 3.569 3.803 1.00 74.22 C ATOM 0 H ALA A 11 7.040 1.898 3.486 1.00 35.44 H new ATOM 0 HA ALA A 11 4.927 2.902 1.811 1.00 23.24 H new ATOM 0 HB1 ALA A 11 4.592 4.400 3.712 1.00 74.22 H new ATOM 0 HB2 ALA A 11 4.790 2.721 4.269 1.00 74.22 H new ATOM 0 HB3 ALA A 11 6.138 3.873 4.420 1.00 74.22 H new ATOM 167 N ASP A 12 6.200 4.735 0.687 1.00 22.13 N ATOM 168 CA ASP A 12 6.948 5.772 0.054 1.00 34.14 C ATOM 169 C ASP A 12 6.066 6.968 -0.112 1.00 15.20 C ATOM 170 O ASP A 12 4.966 6.859 -0.631 1.00 34.03 O ATOM 171 CB ASP A 12 7.554 5.315 -1.278 1.00 21.31 C ATOM 172 CG ASP A 12 8.636 6.259 -1.769 1.00 25.23 C ATOM 173 OD1 ASP A 12 9.673 6.391 -1.075 1.00 14.31 O ATOM 174 OD2 ASP A 12 8.510 6.848 -2.866 1.00 54.24 O ATOM 0 H ASP A 12 5.397 4.392 0.160 1.00 22.13 H new ATOM 0 HA ASP A 12 7.795 6.037 0.686 1.00 34.14 H new ATOM 0 HB2 ASP A 12 7.972 4.315 -1.161 1.00 21.31 H new ATOM 0 HB3 ASP A 12 6.767 5.245 -2.029 1.00 21.31 H new ATOM 179 N SER A 13 6.530 8.087 0.308 1.00 64.25 N ATOM 180 CA SER A 13 5.740 9.290 0.335 1.00 32.21 C ATOM 181 C SER A 13 6.248 10.268 -0.705 1.00 61.54 C ATOM 182 O SER A 13 5.521 11.164 -1.189 1.00 13.31 O ATOM 183 CB SER A 13 5.824 9.909 1.732 1.00 73.10 C ATOM 184 OG SER A 13 5.323 8.989 2.706 1.00 24.22 O ATOM 0 H SER A 13 7.483 8.208 0.651 1.00 64.25 H new ATOM 0 HA SER A 13 4.701 9.053 0.105 1.00 32.21 H new ATOM 0 HB2 SER A 13 6.857 10.168 1.962 1.00 73.10 H new ATOM 0 HB3 SER A 13 5.249 10.834 1.764 1.00 73.10 H new ATOM 0 HG SER A 13 4.357 8.879 2.585 1.00 24.22 H new ATOM 190 N GLY A 14 7.487 10.036 -1.089 1.00 63.41 N ATOM 191 CA GLY A 14 8.157 10.962 -1.913 1.00 32.45 C ATOM 192 C GLY A 14 8.496 12.182 -1.106 1.00 50.51 C ATOM 193 O GLY A 14 8.307 12.201 0.117 1.00 62.13 O ATOM 0 H GLY A 14 8.030 9.211 -0.833 1.00 63.41 H new ATOM 0 HA2 GLY A 14 9.065 10.516 -2.319 1.00 32.45 H new ATOM 0 HA3 GLY A 14 7.529 11.235 -2.761 1.00 32.45 H new ATOM 197 N SER A 15 9.009 13.155 -1.722 1.00 1.15 N ATOM 198 CA SER A 15 9.325 14.394 -1.079 1.00 54.50 C ATOM 199 C SER A 15 8.461 15.505 -1.686 1.00 64.13 C ATOM 200 O SER A 15 8.886 16.658 -1.835 1.00 13.23 O ATOM 201 CB SER A 15 10.822 14.681 -1.081 1.00 3.41 C ATOM 202 OG SER A 15 11.544 13.596 -0.502 1.00 12.45 O ATOM 0 H SER A 15 9.236 13.135 -2.716 1.00 1.15 H new ATOM 0 HA SER A 15 9.078 14.335 -0.019 1.00 54.50 H new ATOM 0 HB2 SER A 15 11.164 14.848 -2.102 1.00 3.41 H new ATOM 0 HB3 SER A 15 11.023 15.596 -0.524 1.00 3.41 H new ATOM 0 HG SER A 15 12.503 13.798 -0.514 1.00 12.45 H new ATOM 208 N GLY A 16 7.232 15.120 -2.059 1.00 30.42 N ATOM 209 CA GLY A 16 6.361 15.921 -2.860 1.00 32.41 C ATOM 210 C GLY A 16 5.653 17.048 -2.145 1.00 34.33 C ATOM 211 O GLY A 16 5.676 17.154 -0.922 1.00 25.41 O ATOM 0 H GLY A 16 6.829 14.221 -1.795 1.00 30.42 H new ATOM 0 HA2 GLY A 16 6.941 16.345 -3.680 1.00 32.41 H new ATOM 0 HA3 GLY A 16 5.608 15.270 -3.305 1.00 32.41 H new ATOM 215 N THR A 17 4.978 17.826 -2.933 1.00 14.30 N ATOM 216 CA THR A 17 4.278 19.003 -2.436 1.00 24.11 C ATOM 217 C THR A 17 2.732 19.012 -2.267 1.00 54.10 C ATOM 218 O THR A 17 2.176 20.000 -1.787 1.00 11.21 O ATOM 219 CB THR A 17 4.955 20.364 -2.668 1.00 31.44 C ATOM 220 OG1 THR A 17 5.418 20.443 -4.039 1.00 12.15 O ATOM 221 CG2 THR A 17 6.125 20.559 -1.720 1.00 43.12 C ATOM 0 H THR A 17 4.888 17.677 -3.938 1.00 14.30 H new ATOM 0 HA THR A 17 4.478 18.776 -1.389 1.00 24.11 H new ATOM 0 HB THR A 17 4.226 21.152 -2.476 1.00 31.44 H new ATOM 0 HG1 THR A 17 5.848 21.311 -4.189 1.00 12.15 H new ATOM 0 HG21 THR A 17 6.586 21.529 -1.905 1.00 43.12 H new ATOM 0 HG22 THR A 17 5.770 20.517 -0.690 1.00 43.12 H new ATOM 0 HG23 THR A 17 6.860 19.771 -1.883 1.00 43.12 H new ATOM 229 N LYS A 18 2.036 17.954 -2.638 1.00 5.25 N ATOM 230 CA LYS A 18 0.589 17.765 -2.449 1.00 3.12 C ATOM 231 C LYS A 18 0.466 16.687 -1.349 1.00 50.24 C ATOM 232 O LYS A 18 1.431 15.976 -1.106 1.00 74.53 O ATOM 233 CB LYS A 18 -0.012 17.274 -3.797 1.00 21.30 C ATOM 234 CG LYS A 18 -1.494 16.876 -3.806 1.00 15.11 C ATOM 235 CD LYS A 18 -2.415 17.999 -3.405 1.00 34.23 C ATOM 236 CE LYS A 18 -3.875 17.602 -3.565 1.00 50.15 C ATOM 237 NZ LYS A 18 -4.227 17.305 -4.975 1.00 45.21 N ATOM 0 H LYS A 18 2.474 17.159 -3.102 1.00 5.25 H new ATOM 0 HA LYS A 18 0.059 18.672 -2.159 1.00 3.12 H new ATOM 0 HB2 LYS A 18 0.129 18.063 -4.536 1.00 21.30 H new ATOM 0 HB3 LYS A 18 0.569 16.415 -4.132 1.00 21.30 H new ATOM 0 HG2 LYS A 18 -1.765 16.532 -4.804 1.00 15.11 H new ATOM 0 HG3 LYS A 18 -1.641 16.035 -3.128 1.00 15.11 H new ATOM 0 HD2 LYS A 18 -2.223 18.277 -2.369 1.00 34.23 H new ATOM 0 HD3 LYS A 18 -2.206 18.878 -4.014 1.00 34.23 H new ATOM 0 HE2 LYS A 18 -4.080 16.726 -2.949 1.00 50.15 H new ATOM 0 HE3 LYS A 18 -4.511 18.407 -3.196 1.00 50.15 H new ATOM 0 HZ1 LYS A 18 -5.260 17.340 -5.090 1.00 45.21 H new ATOM 0 HZ2 LYS A 18 -3.785 18.010 -5.599 1.00 45.21 H new ATOM 0 HZ3 LYS A 18 -3.883 16.356 -5.226 1.00 45.21 H new ATOM 251 N ALA A 19 -0.657 16.618 -0.648 1.00 5.43 N ATOM 252 CA ALA A 19 -0.834 15.639 0.426 1.00 43.15 C ATOM 253 C ALA A 19 -1.997 14.711 0.124 1.00 22.40 C ATOM 254 O ALA A 19 -3.110 15.177 -0.178 1.00 30.21 O ATOM 255 CB ALA A 19 -1.028 16.326 1.762 1.00 53.14 C ATOM 0 H ALA A 19 -1.462 17.226 -0.800 1.00 5.43 H new ATOM 0 HA ALA A 19 0.074 15.039 0.485 1.00 43.15 H new ATOM 0 HB1 ALA A 19 -1.157 15.575 2.542 1.00 53.14 H new ATOM 0 HB2 ALA A 19 -0.154 16.937 1.987 1.00 53.14 H new ATOM 0 HB3 ALA A 19 -1.913 16.961 1.720 1.00 53.14 H new ATOM 261 N GLU A 20 -1.752 13.425 0.166 1.00 41.25 N ATOM 262 CA GLU A 20 -2.782 12.477 -0.159 1.00 74.52 C ATOM 263 C GLU A 20 -2.626 11.159 0.654 1.00 10.53 C ATOM 264 O GLU A 20 -1.536 10.718 0.984 1.00 62.02 O ATOM 265 CB GLU A 20 -2.757 12.259 -1.685 1.00 24.30 C ATOM 266 CG GLU A 20 -3.805 11.346 -2.238 1.00 73.22 C ATOM 267 CD GLU A 20 -5.199 11.729 -1.832 1.00 3.35 C ATOM 268 OE1 GLU A 20 -5.671 11.271 -0.782 1.00 41.01 O ATOM 269 OE2 GLU A 20 -5.865 12.471 -2.568 1.00 54.21 O ATOM 0 H GLU A 20 -0.853 13.015 0.421 1.00 41.25 H new ATOM 0 HA GLU A 20 -3.761 12.863 0.125 1.00 74.52 H new ATOM 0 HB2 GLU A 20 -2.856 13.229 -2.172 1.00 24.30 H new ATOM 0 HB3 GLU A 20 -1.779 11.864 -1.959 1.00 24.30 H new ATOM 0 HG2 GLU A 20 -3.738 11.344 -3.326 1.00 73.22 H new ATOM 0 HG3 GLU A 20 -3.603 10.328 -1.904 1.00 73.22 H new ATOM 276 N LYS A 21 -3.754 10.605 1.005 1.00 12.33 N ATOM 277 CA LYS A 21 -3.838 9.517 1.969 1.00 72.24 C ATOM 278 C LYS A 21 -4.007 8.169 1.292 1.00 24.22 C ATOM 279 O LYS A 21 -5.055 7.902 0.678 1.00 3.30 O ATOM 280 CB LYS A 21 -5.041 9.782 2.878 1.00 23.44 C ATOM 281 CG LYS A 21 -5.254 8.776 3.989 1.00 4.10 C ATOM 282 CD LYS A 21 -6.637 8.914 4.667 1.00 44.30 C ATOM 283 CE LYS A 21 -6.881 10.257 5.397 1.00 4.02 C ATOM 284 NZ LYS A 21 -7.122 11.412 4.498 1.00 71.31 N ATOM 0 H LYS A 21 -4.658 10.893 0.631 1.00 12.33 H new ATOM 0 HA LYS A 21 -2.909 9.481 2.538 1.00 72.24 H new ATOM 0 HB2 LYS A 21 -4.927 10.770 3.324 1.00 23.44 H new ATOM 0 HB3 LYS A 21 -5.940 9.812 2.262 1.00 23.44 H new ATOM 0 HG2 LYS A 21 -5.152 7.769 3.585 1.00 4.10 H new ATOM 0 HG3 LYS A 21 -4.473 8.900 4.739 1.00 4.10 H new ATOM 0 HD2 LYS A 21 -7.410 8.785 3.909 1.00 44.30 H new ATOM 0 HD3 LYS A 21 -6.755 8.102 5.384 1.00 44.30 H new ATOM 0 HE2 LYS A 21 -7.738 10.145 6.061 1.00 4.02 H new ATOM 0 HE3 LYS A 21 -6.018 10.476 6.026 1.00 4.02 H new ATOM 0 HZ1 LYS A 21 -7.928 11.966 4.853 1.00 71.31 H new ATOM 0 HZ2 LYS A 21 -6.274 12.013 4.470 1.00 71.31 H new ATOM 0 HZ3 LYS A 21 -7.334 11.068 3.540 1.00 71.31 H new ATOM 298 N ARG A 22 -2.985 7.338 1.337 1.00 50.34 N ATOM 299 CA ARG A 22 -3.106 6.035 0.738 1.00 74.32 C ATOM 300 C ARG A 22 -2.762 4.844 1.654 1.00 65.01 C ATOM 301 O ARG A 22 -2.505 5.081 2.851 1.00 33.23 O ATOM 302 CB ARG A 22 -2.171 5.966 -0.476 1.00 1.10 C ATOM 303 CG ARG A 22 -2.520 6.911 -1.601 1.00 24.14 C ATOM 304 CD ARG A 22 -3.906 6.646 -2.142 1.00 31.01 C ATOM 305 NE ARG A 22 -4.191 7.484 -3.301 1.00 13.05 N ATOM 306 CZ ARG A 22 -5.174 8.391 -3.382 1.00 13.04 C ATOM 307 NH1 ARG A 22 -5.983 8.614 -2.336 1.00 33.30 N ATOM 308 NH2 ARG A 22 -5.311 9.099 -4.491 1.00 43.44 N ATOM 0 H ARG A 22 -2.085 7.539 1.772 1.00 50.34 H new ATOM 0 HA ARG A 22 -4.162 5.934 0.486 1.00 74.32 H new ATOM 0 HB2 ARG A 22 -1.154 6.177 -0.146 1.00 1.10 H new ATOM 0 HB3 ARG A 22 -2.175 4.947 -0.862 1.00 1.10 H new ATOM 0 HG2 ARG A 22 -2.458 7.939 -1.245 1.00 24.14 H new ATOM 0 HG3 ARG A 22 -1.790 6.807 -2.404 1.00 24.14 H new ATOM 0 HD2 ARG A 22 -3.996 5.596 -2.419 1.00 31.01 H new ATOM 0 HD3 ARG A 22 -4.645 6.835 -1.363 1.00 31.01 H new ATOM 0 HE ARG A 22 -3.592 7.370 -4.119 1.00 13.05 H new ATOM 0 HH11 ARG A 22 -5.853 8.091 -1.470 1.00 33.30 H new ATOM 0 HH12 ARG A 22 -6.729 9.306 -2.407 1.00 33.30 H new ATOM 0 HH21 ARG A 22 -4.672 8.951 -5.272 1.00 43.44 H new ATOM 0 HH22 ARG A 22 -6.055 9.792 -4.565 1.00 43.44 H new ATOM 322 N ILE A 23 -2.714 3.627 1.194 1.00 10.44 N ATOM 323 CA ILE A 23 -2.482 2.493 2.074 1.00 63.44 C ATOM 324 C ILE A 23 -1.481 1.522 1.445 1.00 35.45 C ATOM 325 O ILE A 23 -1.491 1.323 0.239 1.00 74.10 O ATOM 326 CB ILE A 23 -3.838 1.788 2.448 1.00 73.23 C ATOM 327 CG1 ILE A 23 -3.629 0.588 3.387 1.00 72.05 C ATOM 328 CG2 ILE A 23 -4.618 1.377 1.203 1.00 61.32 C ATOM 329 CD1 ILE A 23 -4.918 -0.044 3.876 1.00 24.42 C ATOM 0 H ILE A 23 -2.832 3.383 0.211 1.00 10.44 H new ATOM 0 HA ILE A 23 -2.044 2.855 3.004 1.00 63.44 H new ATOM 0 HB ILE A 23 -4.433 2.523 2.990 1.00 73.23 H new ATOM 0 HG12 ILE A 23 -3.040 -0.168 2.868 1.00 72.05 H new ATOM 0 HG13 ILE A 23 -3.045 0.911 4.249 1.00 72.05 H new ATOM 0 HG21 ILE A 23 -5.549 0.893 1.500 1.00 61.32 H new ATOM 0 HG22 ILE A 23 -4.843 2.261 0.606 1.00 61.32 H new ATOM 0 HG23 ILE A 23 -4.021 0.683 0.612 1.00 61.32 H new ATOM 0 HD11 ILE A 23 -4.686 -0.883 4.532 1.00 24.42 H new ATOM 0 HD12 ILE A 23 -5.501 0.696 4.425 1.00 24.42 H new ATOM 0 HD13 ILE A 23 -5.495 -0.400 3.023 1.00 24.42 H new ATOM 341 N TYR A 24 -0.568 1.011 2.241 1.00 65.41 N ATOM 342 CA TYR A 24 0.443 0.094 1.739 1.00 45.31 C ATOM 343 C TYR A 24 0.455 -1.149 2.618 1.00 33.24 C ATOM 344 O TYR A 24 0.011 -1.107 3.774 1.00 44.01 O ATOM 345 CB TYR A 24 1.860 0.731 1.796 1.00 25.21 C ATOM 346 CG TYR A 24 2.419 0.972 3.201 1.00 10.30 C ATOM 347 CD1 TYR A 24 1.900 1.936 4.048 1.00 2.11 C ATOM 348 CD2 TYR A 24 3.467 0.193 3.674 1.00 5.23 C ATOM 349 CE1 TYR A 24 2.400 2.122 5.317 1.00 52.40 C ATOM 350 CE2 TYR A 24 3.973 0.368 4.942 1.00 73.03 C ATOM 351 CZ TYR A 24 3.435 1.335 5.759 1.00 25.40 C ATOM 352 OH TYR A 24 3.938 1.511 7.027 1.00 31.01 O ATOM 0 H TYR A 24 -0.501 1.212 3.239 1.00 65.41 H new ATOM 0 HA TYR A 24 0.201 -0.148 0.704 1.00 45.31 H new ATOM 0 HB2 TYR A 24 2.551 0.085 1.255 1.00 25.21 H new ATOM 0 HB3 TYR A 24 1.833 1.683 1.267 1.00 25.21 H new ATOM 0 HD1 TYR A 24 1.085 2.556 3.706 1.00 2.11 H new ATOM 0 HD2 TYR A 24 3.893 -0.565 3.034 1.00 5.23 H new ATOM 0 HE1 TYR A 24 1.981 2.882 5.961 1.00 52.40 H new ATOM 0 HE2 TYR A 24 4.787 -0.249 5.293 1.00 73.03 H new ATOM 0 HH TYR A 24 3.227 1.834 7.619 1.00 31.01 H new ATOM 362 N TYR A 25 0.958 -2.220 2.080 1.00 62.44 N ATOM 363 CA TYR A 25 1.152 -3.399 2.880 1.00 70.13 C ATOM 364 C TYR A 25 2.436 -3.293 3.673 1.00 52.03 C ATOM 365 O TYR A 25 3.517 -3.425 3.100 1.00 75.53 O ATOM 366 CB TYR A 25 1.250 -4.609 1.930 1.00 55.45 C ATOM 367 CG TYR A 25 1.565 -5.953 2.589 1.00 55.34 C ATOM 368 CD1 TYR A 25 0.594 -6.679 3.267 1.00 52.03 C ATOM 369 CD2 TYR A 25 2.840 -6.497 2.501 1.00 40.51 C ATOM 370 CE1 TYR A 25 0.897 -7.905 3.835 1.00 52.20 C ATOM 371 CE2 TYR A 25 3.146 -7.711 3.053 1.00 14.44 C ATOM 372 CZ TYR A 25 2.180 -8.415 3.718 1.00 25.41 C ATOM 373 OH TYR A 25 2.490 -9.640 4.256 1.00 35.52 O ATOM 0 H TYR A 25 1.239 -2.305 1.103 1.00 62.44 H new ATOM 0 HA TYR A 25 0.319 -3.511 3.574 1.00 70.13 H new ATOM 0 HB2 TYR A 25 0.306 -4.702 1.393 1.00 55.45 H new ATOM 0 HB3 TYR A 25 2.020 -4.401 1.187 1.00 55.45 H new ATOM 0 HD1 TYR A 25 -0.407 -6.283 3.352 1.00 52.03 H new ATOM 0 HD2 TYR A 25 3.611 -5.947 1.983 1.00 40.51 H new ATOM 0 HE1 TYR A 25 0.138 -8.460 4.366 1.00 52.20 H new ATOM 0 HE2 TYR A 25 4.145 -8.111 2.964 1.00 14.44 H new ATOM 0 HH TYR A 25 1.825 -10.301 3.970 1.00 35.52 H new ATOM 383 N ASN A 26 2.348 -2.979 4.950 1.00 12.14 N ATOM 384 CA ASN A 26 3.542 -2.974 5.778 1.00 54.41 C ATOM 385 C ASN A 26 4.011 -4.399 5.869 1.00 24.23 C ATOM 386 O ASN A 26 3.306 -5.279 6.367 1.00 64.24 O ATOM 387 CB ASN A 26 3.293 -2.456 7.186 1.00 22.25 C ATOM 388 CG ASN A 26 4.601 -2.284 7.941 1.00 2.01 C ATOM 389 OD1 ASN A 26 5.142 -3.237 8.511 1.00 63.52 O ATOM 390 ND2 ASN A 26 5.094 -1.079 7.978 1.00 45.42 N ATOM 0 H ASN A 26 1.484 -2.729 5.431 1.00 12.14 H new ATOM 0 HA ASN A 26 4.276 -2.308 5.324 1.00 54.41 H new ATOM 0 HB2 ASN A 26 2.768 -1.502 7.139 1.00 22.25 H new ATOM 0 HB3 ASN A 26 2.647 -3.150 7.724 1.00 22.25 H new ATOM 0 HD21 ASN A 26 5.957 -0.896 8.491 1.00 45.42 H new ATOM 0 HD22 ASN A 26 4.617 -0.318 7.494 1.00 45.42 H new ATOM 397 N SER A 27 5.193 -4.601 5.362 1.00 21.52 N ATOM 398 CA SER A 27 5.680 -5.944 5.193 1.00 60.43 C ATOM 399 C SER A 27 6.014 -6.618 6.533 1.00 45.22 C ATOM 400 O SER A 27 5.638 -7.756 6.763 1.00 15.22 O ATOM 401 CB SER A 27 6.838 -5.994 4.223 1.00 14.53 C ATOM 402 OG SER A 27 6.577 -5.203 3.066 1.00 21.13 O ATOM 0 H SER A 27 5.832 -3.865 5.061 1.00 21.52 H new ATOM 0 HA SER A 27 4.868 -6.525 4.755 1.00 60.43 H new ATOM 0 HB2 SER A 27 7.743 -5.636 4.714 1.00 14.53 H new ATOM 0 HB3 SER A 27 7.023 -7.026 3.927 1.00 14.53 H new ATOM 0 HG SER A 27 5.827 -5.590 2.567 1.00 21.13 H new ATOM 408 N ALA A 28 6.663 -5.891 7.433 1.00 64.42 N ATOM 409 CA ALA A 28 7.113 -6.446 8.700 1.00 13.55 C ATOM 410 C ALA A 28 5.918 -6.723 9.614 1.00 41.30 C ATOM 411 O ALA A 28 5.872 -7.717 10.329 1.00 53.34 O ATOM 412 CB ALA A 28 8.062 -5.466 9.378 1.00 64.01 C ATOM 0 H ALA A 28 6.891 -4.905 7.305 1.00 64.42 H new ATOM 0 HA ALA A 28 7.633 -7.385 8.509 1.00 13.55 H new ATOM 0 HB1 ALA A 28 8.398 -5.883 10.327 1.00 64.01 H new ATOM 0 HB2 ALA A 28 8.923 -5.289 8.734 1.00 64.01 H new ATOM 0 HB3 ALA A 28 7.544 -4.524 9.559 1.00 64.01 H new ATOM 418 N ARG A 29 4.957 -5.810 9.566 1.00 62.52 N ATOM 419 CA ARG A 29 3.728 -5.961 10.355 1.00 61.32 C ATOM 420 C ARG A 29 2.781 -6.965 9.710 1.00 41.12 C ATOM 421 O ARG A 29 1.899 -7.500 10.376 1.00 73.54 O ATOM 422 CB ARG A 29 2.987 -4.642 10.596 1.00 25.43 C ATOM 423 CG ARG A 29 3.718 -3.629 11.439 1.00 10.11 C ATOM 424 CD ARG A 29 3.949 -4.134 12.846 1.00 41.02 C ATOM 425 NE ARG A 29 2.695 -4.450 13.561 1.00 43.33 N ATOM 426 CZ ARG A 29 2.183 -3.689 14.535 1.00 42.30 C ATOM 427 NH1 ARG A 29 2.618 -2.445 14.699 1.00 52.10 N ATOM 428 NH2 ARG A 29 1.201 -4.149 15.297 1.00 73.04 N ATOM 0 H ARG A 29 4.997 -4.964 8.998 1.00 62.52 H new ATOM 0 HA ARG A 29 4.053 -6.330 11.328 1.00 61.32 H new ATOM 0 HB2 ARG A 29 2.763 -4.190 9.630 1.00 25.43 H new ATOM 0 HB3 ARG A 29 2.032 -4.864 11.073 1.00 25.43 H new ATOM 0 HG2 ARG A 29 4.676 -3.393 10.975 1.00 10.11 H new ATOM 0 HG3 ARG A 29 3.144 -2.703 11.474 1.00 10.11 H new ATOM 0 HD2 ARG A 29 4.573 -5.027 12.807 1.00 41.02 H new ATOM 0 HD3 ARG A 29 4.502 -3.382 13.409 1.00 41.02 H new ATOM 0 HE ARG A 29 2.191 -5.297 13.297 1.00 43.33 H new ATOM 0 HH11 ARG A 29 3.341 -2.072 14.083 1.00 52.10 H new ATOM 0 HH12 ARG A 29 2.229 -1.862 15.441 1.00 52.10 H new ATOM 0 HH21 ARG A 29 0.832 -5.087 15.142 1.00 73.04 H new ATOM 0 HH22 ARG A 29 0.814 -3.565 16.038 1.00 73.04 H new ATOM 442 N LYS A 30 3.034 -7.275 8.431 1.00 14.15 N ATOM 443 CA LYS A 30 2.141 -8.062 7.564 1.00 3.35 C ATOM 444 C LYS A 30 0.697 -7.494 7.621 1.00 10.12 C ATOM 445 O LYS A 30 -0.292 -8.211 7.569 1.00 33.33 O ATOM 446 CB LYS A 30 2.246 -9.583 7.895 1.00 12.31 C ATOM 447 CG LYS A 30 1.407 -10.507 7.007 1.00 2.44 C ATOM 448 CD LYS A 30 1.957 -11.921 6.970 1.00 73.14 C ATOM 449 CE LYS A 30 1.964 -12.603 8.318 1.00 23.11 C ATOM 450 NZ LYS A 30 2.665 -13.898 8.231 1.00 54.43 N ATOM 0 H LYS A 30 3.887 -6.978 7.957 1.00 14.15 H new ATOM 0 HA LYS A 30 2.459 -7.969 6.525 1.00 3.35 H new ATOM 0 HB2 LYS A 30 3.291 -9.883 7.818 1.00 12.31 H new ATOM 0 HB3 LYS A 30 1.947 -9.734 8.932 1.00 12.31 H new ATOM 0 HG2 LYS A 30 0.381 -10.528 7.374 1.00 2.44 H new ATOM 0 HG3 LYS A 30 1.375 -10.105 5.994 1.00 2.44 H new ATOM 0 HD2 LYS A 30 1.363 -12.515 6.275 1.00 73.14 H new ATOM 0 HD3 LYS A 30 2.974 -11.896 6.580 1.00 73.14 H new ATOM 0 HE2 LYS A 30 2.454 -11.965 9.054 1.00 23.11 H new ATOM 0 HE3 LYS A 30 0.941 -12.758 8.661 1.00 23.11 H new ATOM 0 HZ1 LYS A 30 2.663 -14.357 9.164 1.00 54.43 H new ATOM 0 HZ2 LYS A 30 2.181 -14.509 7.543 1.00 54.43 H new ATOM 0 HZ3 LYS A 30 3.646 -13.742 7.924 1.00 54.43 H new ATOM 464 N GLN A 31 0.602 -6.184 7.714 1.00 64.25 N ATOM 465 CA GLN A 31 -0.643 -5.443 7.879 1.00 35.54 C ATOM 466 C GLN A 31 -0.715 -4.234 6.996 1.00 53.25 C ATOM 467 O GLN A 31 0.289 -3.541 6.796 1.00 1.35 O ATOM 468 CB GLN A 31 -0.750 -4.907 9.310 1.00 43.53 C ATOM 469 CG GLN A 31 -0.774 -5.938 10.413 1.00 60.32 C ATOM 470 CD GLN A 31 -0.763 -5.298 11.791 1.00 30.34 C ATOM 471 OE1 GLN A 31 -0.225 -5.862 12.748 1.00 22.15 O ATOM 472 NE2 GLN A 31 -1.370 -4.147 11.916 1.00 54.05 N ATOM 0 H GLN A 31 1.420 -5.576 7.676 1.00 64.25 H new ATOM 0 HA GLN A 31 -1.439 -6.144 7.628 1.00 35.54 H new ATOM 0 HB2 GLN A 31 0.091 -4.236 9.487 1.00 43.53 H new ATOM 0 HB3 GLN A 31 -1.657 -4.307 9.383 1.00 43.53 H new ATOM 0 HG2 GLN A 31 -1.663 -6.559 10.309 1.00 60.32 H new ATOM 0 HG3 GLN A 31 0.089 -6.597 10.312 1.00 60.32 H new ATOM 0 HE21 GLN A 31 -1.804 -3.709 11.104 1.00 54.05 H new ATOM 0 HE22 GLN A 31 -1.409 -3.687 12.826 1.00 54.05 H new ATOM 481 N CYS A 32 -1.868 -3.989 6.454 1.00 41.12 N ATOM 482 CA CYS A 32 -1.940 -2.868 5.569 1.00 62.20 C ATOM 483 C CYS A 32 -2.085 -1.585 6.385 1.00 35.15 C ATOM 484 O CYS A 32 -2.894 -1.546 7.314 1.00 63.10 O ATOM 485 CB CYS A 32 -3.108 -3.023 4.586 1.00 15.31 C ATOM 486 SG CYS A 32 -2.900 -4.376 3.371 1.00 35.04 S ATOM 0 H CYS A 32 -2.729 -4.517 6.596 1.00 41.12 H new ATOM 0 HA CYS A 32 -1.021 -2.817 4.985 1.00 62.20 H new ATOM 0 HB2 CYS A 32 -4.023 -3.197 5.152 1.00 15.31 H new ATOM 0 HB3 CYS A 32 -3.240 -2.085 4.047 1.00 15.31 H new ATOM 491 N LEU A 33 -1.344 -0.554 6.075 1.00 34.50 N ATOM 492 CA LEU A 33 -1.287 0.658 6.879 1.00 70.05 C ATOM 493 C LEU A 33 -1.291 1.873 5.990 1.00 25.41 C ATOM 494 O LEU A 33 -0.967 1.826 4.816 1.00 41.14 O ATOM 495 CB LEU A 33 0.002 0.676 7.737 1.00 73.12 C ATOM 496 CG LEU A 33 0.145 -0.407 8.821 1.00 54.01 C ATOM 497 CD1 LEU A 33 1.475 -0.258 9.540 1.00 50.44 C ATOM 498 CD2 LEU A 33 -0.996 -0.328 9.825 1.00 75.33 C ATOM 0 H LEU A 33 -0.751 -0.523 5.246 1.00 34.50 H new ATOM 0 HA LEU A 33 -2.161 0.674 7.530 1.00 70.05 H new ATOM 0 HB2 LEU A 33 0.856 0.594 7.064 1.00 73.12 H new ATOM 0 HB3 LEU A 33 0.070 1.650 8.222 1.00 73.12 H new ATOM 0 HG LEU A 33 0.108 -1.381 8.332 1.00 54.01 H new ATOM 0 HD11 LEU A 33 1.564 -1.030 10.304 1.00 50.44 H new ATOM 0 HD12 LEU A 33 2.290 -0.361 8.823 1.00 50.44 H new ATOM 0 HD13 LEU A 33 1.527 0.725 10.009 1.00 50.44 H new ATOM 0 HD21 LEU A 33 -0.871 -1.104 10.580 1.00 75.33 H new ATOM 0 HD22 LEU A 33 -0.990 0.650 10.306 1.00 75.33 H new ATOM 0 HD23 LEU A 33 -1.945 -0.473 9.309 1.00 75.33 H new ATOM 510 N ARG A 34 -1.712 2.932 6.611 1.00 11.14 N ATOM 511 CA ARG A 34 -1.893 4.231 6.009 1.00 13.14 C ATOM 512 C ARG A 34 -0.578 5.045 5.944 1.00 64.21 C ATOM 513 O ARG A 34 0.227 5.015 6.878 1.00 21.14 O ATOM 514 CB ARG A 34 -3.008 4.946 6.832 1.00 34.24 C ATOM 515 CG ARG A 34 -3.327 6.396 6.498 1.00 12.22 C ATOM 516 CD ARG A 34 -2.357 7.370 7.162 1.00 41.03 C ATOM 517 NE ARG A 34 -2.680 8.740 6.817 1.00 34.24 N ATOM 518 CZ ARG A 34 -1.801 9.637 6.401 1.00 1.14 C ATOM 519 NH1 ARG A 34 -0.502 9.447 6.609 1.00 44.34 N ATOM 520 NH2 ARG A 34 -2.223 10.776 5.864 1.00 50.25 N ATOM 0 H ARG A 34 -1.953 2.920 7.602 1.00 11.14 H new ATOM 0 HA ARG A 34 -2.193 4.134 4.966 1.00 13.14 H new ATOM 0 HB2 ARG A 34 -3.926 4.369 6.722 1.00 34.24 H new ATOM 0 HB3 ARG A 34 -2.727 4.900 7.884 1.00 34.24 H new ATOM 0 HG2 ARG A 34 -3.294 6.533 5.417 1.00 12.22 H new ATOM 0 HG3 ARG A 34 -4.344 6.625 6.817 1.00 12.22 H new ATOM 0 HD2 ARG A 34 -2.394 7.245 8.244 1.00 41.03 H new ATOM 0 HD3 ARG A 34 -1.338 7.143 6.850 1.00 41.03 H new ATOM 0 HE ARG A 34 -3.653 9.033 6.901 1.00 34.24 H new ATOM 0 HH11 ARG A 34 -0.180 8.608 7.091 1.00 44.34 H new ATOM 0 HH12 ARG A 34 0.173 10.141 6.287 1.00 44.34 H new ATOM 0 HH21 ARG A 34 -3.223 10.957 5.773 1.00 50.25 H new ATOM 0 HH22 ARG A 34 -1.547 11.469 5.542 1.00 50.25 H new ATOM 534 N PHE A 35 -0.375 5.728 4.830 1.00 62.51 N ATOM 535 CA PHE A 35 0.802 6.588 4.628 1.00 52.52 C ATOM 536 C PHE A 35 0.389 7.740 3.730 1.00 24.55 C ATOM 537 O PHE A 35 -0.692 7.700 3.117 1.00 45.31 O ATOM 538 CB PHE A 35 1.973 5.825 3.946 1.00 54.33 C ATOM 539 CG PHE A 35 1.738 5.399 2.503 1.00 72.54 C ATOM 540 CD1 PHE A 35 0.857 4.393 2.175 1.00 12.44 C ATOM 541 CD2 PHE A 35 2.429 6.024 1.476 1.00 22.05 C ATOM 542 CE1 PHE A 35 0.670 4.022 0.857 1.00 40.43 C ATOM 543 CE2 PHE A 35 2.240 5.652 0.162 1.00 61.33 C ATOM 544 CZ PHE A 35 1.361 4.651 -0.147 1.00 21.13 C ATOM 0 H PHE A 35 -1.014 5.709 4.035 1.00 62.51 H new ATOM 0 HA PHE A 35 1.150 6.933 5.602 1.00 52.52 H new ATOM 0 HB2 PHE A 35 2.860 6.457 3.978 1.00 54.33 H new ATOM 0 HB3 PHE A 35 2.194 4.935 4.536 1.00 54.33 H new ATOM 0 HD1 PHE A 35 0.307 3.889 2.956 1.00 12.44 H new ATOM 0 HD2 PHE A 35 3.126 6.815 1.709 1.00 22.05 H new ATOM 0 HE1 PHE A 35 -0.025 3.231 0.616 1.00 40.43 H new ATOM 0 HE2 PHE A 35 2.787 6.152 -0.624 1.00 61.33 H new ATOM 0 HZ PHE A 35 1.212 4.357 -1.176 1.00 21.13 H new ATOM 554 N ASP A 36 1.222 8.759 3.644 1.00 31.12 N ATOM 555 CA ASP A 36 0.934 9.865 2.765 1.00 74.33 C ATOM 556 C ASP A 36 1.653 9.605 1.487 1.00 13.12 C ATOM 557 O ASP A 36 2.856 9.400 1.481 1.00 75.51 O ATOM 558 CB ASP A 36 1.336 11.250 3.327 1.00 73.20 C ATOM 559 CG ASP A 36 0.549 11.695 4.538 1.00 43.10 C ATOM 560 OD1 ASP A 36 -0.521 12.313 4.390 1.00 53.20 O ATOM 561 OD2 ASP A 36 0.997 11.453 5.678 1.00 4.40 O ATOM 0 H ASP A 36 2.093 8.840 4.168 1.00 31.12 H new ATOM 0 HA ASP A 36 -0.147 9.919 2.634 1.00 74.33 H new ATOM 0 HB2 ASP A 36 2.394 11.228 3.587 1.00 73.20 H new ATOM 0 HB3 ASP A 36 1.217 11.994 2.540 1.00 73.20 H new ATOM 566 N TYR A 37 0.933 9.569 0.454 1.00 30.40 N ATOM 567 CA TYR A 37 1.450 9.516 -0.874 1.00 54.23 C ATOM 568 C TYR A 37 1.192 10.898 -1.368 1.00 70.04 C ATOM 569 O TYR A 37 0.109 11.400 -1.169 1.00 54.54 O ATOM 570 CB TYR A 37 0.645 8.500 -1.656 1.00 74.24 C ATOM 571 CG TYR A 37 1.036 8.394 -3.104 1.00 62.50 C ATOM 572 CD1 TYR A 37 2.235 7.801 -3.476 1.00 2.32 C ATOM 573 CD2 TYR A 37 0.213 8.896 -4.100 1.00 44.41 C ATOM 574 CE1 TYR A 37 2.598 7.709 -4.802 1.00 31.41 C ATOM 575 CE2 TYR A 37 0.568 8.807 -5.423 1.00 31.32 C ATOM 576 CZ TYR A 37 1.760 8.210 -5.770 1.00 22.31 C ATOM 577 OH TYR A 37 2.122 8.136 -7.095 1.00 3.54 O ATOM 0 H TYR A 37 -0.086 9.575 0.491 1.00 30.40 H new ATOM 0 HA TYR A 37 2.498 9.228 -0.956 1.00 54.23 H new ATOM 0 HB2 TYR A 37 0.759 7.523 -1.187 1.00 74.24 H new ATOM 0 HB3 TYR A 37 -0.411 8.762 -1.594 1.00 74.24 H new ATOM 0 HD1 TYR A 37 2.892 7.406 -2.715 1.00 2.32 H new ATOM 0 HD2 TYR A 37 -0.722 9.364 -3.831 1.00 44.41 H new ATOM 0 HE1 TYR A 37 3.534 7.247 -5.079 1.00 31.41 H new ATOM 0 HE2 TYR A 37 -0.084 9.203 -6.188 1.00 31.32 H new ATOM 0 HH TYR A 37 1.419 8.534 -7.649 1.00 3.54 H new ATOM 587 N THR A 38 2.132 11.550 -1.988 1.00 43.22 N ATOM 588 CA THR A 38 1.858 12.919 -2.176 1.00 24.23 C ATOM 589 C THR A 38 1.371 13.318 -3.563 1.00 54.51 C ATOM 590 O THR A 38 0.575 14.235 -3.660 1.00 4.13 O ATOM 591 CB THR A 38 3.157 13.716 -1.857 1.00 3.42 C ATOM 592 OG1 THR A 38 4.260 13.189 -2.608 1.00 12.55 O ATOM 593 CG2 THR A 38 3.490 13.653 -0.365 1.00 55.10 C ATOM 0 H THR A 38 3.017 11.186 -2.341 1.00 43.22 H new ATOM 0 HA THR A 38 1.029 13.150 -1.507 1.00 24.23 H new ATOM 0 HB THR A 38 2.985 14.756 -2.136 1.00 3.42 H new ATOM 0 HG1 THR A 38 4.695 12.477 -2.094 1.00 12.55 H new ATOM 0 HG21 THR A 38 4.402 14.218 -0.172 1.00 55.10 H new ATOM 0 HG22 THR A 38 2.669 14.081 0.210 1.00 55.10 H new ATOM 0 HG23 THR A 38 3.637 12.614 -0.069 1.00 55.10 H new ATOM 601 N GLY A 39 1.808 12.706 -4.647 1.00 11.20 N ATOM 602 CA GLY A 39 1.212 12.937 -5.954 1.00 45.02 C ATOM 603 C GLY A 39 2.186 13.577 -6.894 1.00 53.21 C ATOM 604 O GLY A 39 1.885 13.830 -8.063 1.00 24.35 O ATOM 0 H GLY A 39 2.580 12.039 -4.650 1.00 11.20 H new ATOM 0 HA2 GLY A 39 0.870 11.990 -6.372 1.00 45.02 H new ATOM 0 HA3 GLY A 39 0.334 13.575 -5.848 1.00 45.02 H new ATOM 608 N GLN A 40 3.346 13.832 -6.393 1.00 60.45 N ATOM 609 CA GLN A 40 4.499 14.284 -7.082 1.00 12.53 C ATOM 610 C GLN A 40 5.663 13.498 -6.542 1.00 25.12 C ATOM 611 O GLN A 40 5.997 13.652 -5.361 1.00 2.04 O ATOM 612 CB GLN A 40 4.676 15.763 -6.656 1.00 41.00 C ATOM 613 CG GLN A 40 5.883 16.497 -7.231 1.00 21.14 C ATOM 614 CD GLN A 40 5.843 16.710 -8.734 1.00 43.34 C ATOM 615 OE1 GLN A 40 5.292 15.912 -9.490 1.00 32.35 O ATOM 616 NE2 GLN A 40 6.406 17.798 -9.168 1.00 42.03 N ATOM 0 H GLN A 40 3.524 13.717 -5.395 1.00 60.45 H new ATOM 0 HA GLN A 40 4.427 14.174 -8.164 1.00 12.53 H new ATOM 0 HB2 GLN A 40 3.777 16.310 -6.940 1.00 41.00 H new ATOM 0 HB3 GLN A 40 4.741 15.799 -5.569 1.00 41.00 H new ATOM 0 HG2 GLN A 40 5.966 17.468 -6.743 1.00 21.14 H new ATOM 0 HG3 GLN A 40 6.784 15.936 -6.982 1.00 21.14 H new ATOM 0 HE21 GLN A 40 6.854 18.437 -8.511 1.00 42.03 H new ATOM 0 HE22 GLN A 40 6.400 18.013 -10.165 1.00 42.03 H new ATOM 625 N GLY A 41 6.254 12.617 -7.332 1.00 13.22 N ATOM 626 CA GLY A 41 7.501 12.061 -6.887 1.00 54.23 C ATOM 627 C GLY A 41 7.423 10.827 -6.025 1.00 4.41 C ATOM 628 O GLY A 41 8.152 10.742 -5.041 1.00 53.24 O ATOM 0 H GLY A 41 5.908 12.291 -8.234 1.00 13.22 H new ATOM 0 HA2 GLY A 41 8.101 11.825 -7.766 1.00 54.23 H new ATOM 0 HA3 GLY A 41 8.038 12.830 -6.332 1.00 54.23 H new ATOM 632 N GLY A 42 6.571 9.875 -6.338 1.00 72.41 N ATOM 633 CA GLY A 42 6.358 8.735 -5.467 1.00 63.24 C ATOM 634 C GLY A 42 6.787 7.413 -6.067 1.00 44.43 C ATOM 635 O GLY A 42 7.653 7.346 -6.952 1.00 42.03 O ATOM 0 H GLY A 42 6.012 9.866 -7.191 1.00 72.41 H new ATOM 0 HA2 GLY A 42 6.904 8.894 -4.537 1.00 63.24 H new ATOM 0 HA3 GLY A 42 5.300 8.680 -5.210 1.00 63.24 H new ATOM 639 N ASN A 43 6.159 6.372 -5.590 1.00 60.20 N ATOM 640 CA ASN A 43 6.457 4.990 -5.926 1.00 63.33 C ATOM 641 C ASN A 43 5.149 4.307 -6.288 1.00 51.31 C ATOM 642 O ASN A 43 4.056 4.837 -6.066 1.00 2.23 O ATOM 643 CB ASN A 43 7.067 4.304 -4.681 1.00 73.34 C ATOM 644 CG ASN A 43 7.684 2.950 -4.995 1.00 32.12 C ATOM 645 OD1 ASN A 43 7.024 1.914 -4.936 1.00 62.14 O ATOM 646 ND2 ASN A 43 8.937 2.952 -5.370 1.00 61.22 N ATOM 0 H ASN A 43 5.390 6.459 -4.926 1.00 60.20 H new ATOM 0 HA ASN A 43 7.158 4.929 -6.759 1.00 63.33 H new ATOM 0 HB2 ASN A 43 7.829 4.954 -4.251 1.00 73.34 H new ATOM 0 HB3 ASN A 43 6.292 4.178 -3.925 1.00 73.34 H new ATOM 0 HD21 ASN A 43 9.395 2.077 -5.624 1.00 61.22 H new ATOM 0 HD22 ASN A 43 9.457 3.829 -5.408 1.00 61.22 H new ATOM 653 N GLU A 44 5.294 3.128 -6.885 1.00 44.02 N ATOM 654 CA GLU A 44 4.226 2.316 -7.426 1.00 73.40 C ATOM 655 C GLU A 44 3.429 1.588 -6.350 1.00 24.11 C ATOM 656 O GLU A 44 2.324 1.092 -6.617 1.00 63.32 O ATOM 657 CB GLU A 44 4.813 1.350 -8.452 1.00 12.21 C ATOM 658 CG GLU A 44 5.874 0.423 -7.913 1.00 10.15 C ATOM 659 CD GLU A 44 6.696 -0.175 -9.007 1.00 43.41 C ATOM 660 OE1 GLU A 44 6.204 -1.017 -9.750 1.00 30.11 O ATOM 661 OE2 GLU A 44 7.873 0.220 -9.155 1.00 54.11 O ATOM 0 H GLU A 44 6.210 2.697 -7.007 1.00 44.02 H new ATOM 0 HA GLU A 44 3.507 2.974 -7.915 1.00 73.40 H new ATOM 0 HB2 GLU A 44 4.004 0.750 -8.870 1.00 12.21 H new ATOM 0 HB3 GLU A 44 5.238 1.928 -9.273 1.00 12.21 H new ATOM 0 HG2 GLU A 44 6.522 0.971 -7.229 1.00 10.15 H new ATOM 0 HG3 GLU A 44 5.403 -0.373 -7.336 1.00 10.15 H new ATOM 668 N ASN A 45 3.993 1.487 -5.154 1.00 14.12 N ATOM 669 CA ASN A 45 3.270 0.945 -3.998 1.00 2.54 C ATOM 670 C ASN A 45 2.363 2.061 -3.531 1.00 22.30 C ATOM 671 O ASN A 45 2.704 2.888 -2.693 1.00 12.21 O ATOM 672 CB ASN A 45 4.237 0.488 -2.894 1.00 53.13 C ATOM 673 CG ASN A 45 3.542 -0.021 -1.636 1.00 24.22 C ATOM 674 OD1 ASN A 45 2.430 -0.546 -1.685 1.00 74.32 O ATOM 675 ND2 ASN A 45 4.195 0.124 -0.504 1.00 21.34 N ATOM 0 H ASN A 45 4.951 1.773 -4.953 1.00 14.12 H new ATOM 0 HA ASN A 45 2.697 0.056 -4.261 1.00 2.54 H new ATOM 0 HB2 ASN A 45 4.877 -0.302 -3.289 1.00 53.13 H new ATOM 0 HB3 ASN A 45 4.887 1.321 -2.626 1.00 53.13 H new ATOM 0 HD21 ASN A 45 3.781 -0.203 0.369 1.00 21.34 H new ATOM 0 HD22 ASN A 45 5.115 0.564 -0.499 1.00 21.34 H new ATOM 682 N ASN A 46 1.218 2.077 -4.168 1.00 3.13 N ATOM 683 CA ASN A 46 0.143 2.982 -3.914 1.00 34.02 C ATOM 684 C ASN A 46 -1.188 2.252 -4.007 1.00 53.20 C ATOM 685 O ASN A 46 -1.677 1.957 -5.117 1.00 60.43 O ATOM 686 CB ASN A 46 0.200 4.133 -4.942 1.00 50.12 C ATOM 687 CG ASN A 46 -0.988 5.087 -4.893 1.00 4.22 C ATOM 688 OD1 ASN A 46 -1.016 6.038 -4.144 1.00 34.23 O ATOM 689 ND2 ASN A 46 -1.959 4.836 -5.731 1.00 74.03 N ATOM 0 H ASN A 46 1.008 1.419 -4.918 1.00 3.13 H new ATOM 0 HA ASN A 46 0.238 3.392 -2.908 1.00 34.02 H new ATOM 0 HB2 ASN A 46 1.114 4.704 -4.779 1.00 50.12 H new ATOM 0 HB3 ASN A 46 0.265 3.706 -5.943 1.00 50.12 H new ATOM 0 HD21 ASN A 46 -2.772 5.450 -5.768 1.00 74.03 H new ATOM 0 HD22 ASN A 46 -1.903 4.026 -6.348 1.00 74.03 H new ATOM 696 N PHE A 47 -1.734 1.884 -2.882 1.00 72.33 N ATOM 697 CA PHE A 47 -3.068 1.345 -2.840 1.00 41.30 C ATOM 698 C PHE A 47 -3.942 2.454 -2.306 1.00 1.21 C ATOM 699 O PHE A 47 -3.524 3.212 -1.432 1.00 71.15 O ATOM 700 CB PHE A 47 -3.147 0.088 -1.953 1.00 1.52 C ATOM 701 CG PHE A 47 -2.239 -1.026 -2.405 1.00 62.13 C ATOM 702 CD1 PHE A 47 -2.484 -1.702 -3.590 1.00 41.41 C ATOM 703 CD2 PHE A 47 -1.132 -1.385 -1.652 1.00 3.41 C ATOM 704 CE1 PHE A 47 -1.646 -2.712 -4.013 1.00 64.24 C ATOM 705 CE2 PHE A 47 -0.287 -2.395 -2.071 1.00 2.13 C ATOM 706 CZ PHE A 47 -0.546 -3.059 -3.254 1.00 21.22 C ATOM 0 H PHE A 47 -1.273 1.948 -1.974 1.00 72.33 H new ATOM 0 HA PHE A 47 -3.394 1.023 -3.829 1.00 41.30 H new ATOM 0 HB2 PHE A 47 -2.893 0.360 -0.928 1.00 1.52 H new ATOM 0 HB3 PHE A 47 -4.175 -0.274 -1.941 1.00 1.52 H new ATOM 0 HD1 PHE A 47 -3.342 -1.434 -4.189 1.00 41.41 H new ATOM 0 HD2 PHE A 47 -0.927 -0.869 -0.726 1.00 3.41 H new ATOM 0 HE1 PHE A 47 -1.850 -3.231 -4.938 1.00 64.24 H new ATOM 0 HE2 PHE A 47 0.573 -2.664 -1.476 1.00 2.13 H new ATOM 0 HZ PHE A 47 0.111 -3.849 -3.585 1.00 21.22 H new ATOM 716 N ARG A 48 -5.111 2.579 -2.847 1.00 43.05 N ATOM 717 CA ARG A 48 -6.057 3.560 -2.381 1.00 1.34 C ATOM 718 C ARG A 48 -7.114 2.936 -1.469 1.00 52.25 C ATOM 719 O ARG A 48 -7.820 3.634 -0.733 1.00 62.32 O ATOM 720 CB ARG A 48 -6.748 4.292 -3.570 1.00 22.32 C ATOM 721 CG ARG A 48 -7.697 5.392 -3.088 1.00 55.44 C ATOM 722 CD ARG A 48 -8.334 6.215 -4.188 1.00 10.02 C ATOM 723 NE ARG A 48 -9.339 7.116 -3.603 1.00 54.12 N ATOM 724 CZ ARG A 48 -9.691 8.326 -4.047 1.00 32.11 C ATOM 725 NH1 ARG A 48 -9.059 8.882 -5.081 1.00 15.35 N ATOM 726 NH2 ARG A 48 -10.661 8.993 -3.423 1.00 4.41 N ATOM 0 H ARG A 48 -5.444 2.008 -3.624 1.00 43.05 H new ATOM 0 HA ARG A 48 -5.493 4.291 -1.802 1.00 1.34 H new ATOM 0 HB2 ARG A 48 -5.988 4.727 -4.220 1.00 22.32 H new ATOM 0 HB3 ARG A 48 -7.303 3.569 -4.168 1.00 22.32 H new ATOM 0 HG2 ARG A 48 -8.487 4.934 -2.493 1.00 55.44 H new ATOM 0 HG3 ARG A 48 -7.147 6.061 -2.426 1.00 55.44 H new ATOM 0 HD2 ARG A 48 -7.573 6.793 -4.713 1.00 10.02 H new ATOM 0 HD3 ARG A 48 -8.801 5.560 -4.924 1.00 10.02 H new ATOM 0 HE ARG A 48 -9.819 6.781 -2.768 1.00 54.12 H new ATOM 0 HH11 ARG A 48 -8.298 8.383 -5.542 1.00 15.35 H new ATOM 0 HH12 ARG A 48 -9.336 9.806 -5.411 1.00 15.35 H new ATOM 0 HH21 ARG A 48 -11.126 8.579 -2.615 1.00 4.41 H new ATOM 0 HH22 ARG A 48 -10.938 9.917 -3.753 1.00 4.41 H new ATOM 740 N ARG A 49 -7.169 1.623 -1.446 1.00 41.24 N ATOM 741 CA ARG A 49 -8.271 1.006 -0.752 1.00 71.12 C ATOM 742 C ARG A 49 -7.813 -0.162 0.129 1.00 71.01 C ATOM 743 O ARG A 49 -6.938 -0.957 -0.227 1.00 74.14 O ATOM 744 CB ARG A 49 -9.294 0.576 -1.799 1.00 21.52 C ATOM 745 CG ARG A 49 -10.578 0.023 -1.250 1.00 54.31 C ATOM 746 CD ARG A 49 -11.652 0.011 -2.312 1.00 64.23 C ATOM 747 NE ARG A 49 -11.851 1.361 -2.875 1.00 32.21 N ATOM 748 CZ ARG A 49 -12.717 2.280 -2.412 1.00 1.44 C ATOM 749 NH1 ARG A 49 -13.459 2.018 -1.347 1.00 14.23 N ATOM 750 NH2 ARG A 49 -12.819 3.468 -3.006 1.00 33.54 N ATOM 0 H ARG A 49 -6.497 0.989 -1.878 1.00 41.24 H new ATOM 0 HA ARG A 49 -8.726 1.719 -0.065 1.00 71.12 H new ATOM 0 HB2 ARG A 49 -9.527 1.434 -2.430 1.00 21.52 H new ATOM 0 HB3 ARG A 49 -8.838 -0.177 -2.441 1.00 21.52 H new ATOM 0 HG2 ARG A 49 -10.415 -0.989 -0.880 1.00 54.31 H new ATOM 0 HG3 ARG A 49 -10.905 0.624 -0.402 1.00 54.31 H new ATOM 0 HD2 ARG A 49 -11.375 -0.682 -3.107 1.00 64.23 H new ATOM 0 HD3 ARG A 49 -12.587 -0.351 -1.885 1.00 64.23 H new ATOM 0 HE ARG A 49 -11.284 1.618 -3.683 1.00 32.21 H new ATOM 0 HH11 ARG A 49 -13.375 1.117 -0.876 1.00 14.23 H new ATOM 0 HH12 ARG A 49 -14.115 2.717 -0.998 1.00 14.23 H new ATOM 0 HH21 ARG A 49 -12.239 3.685 -3.816 1.00 33.54 H new ATOM 0 HH22 ARG A 49 -13.478 4.161 -2.651 1.00 33.54 H new ATOM 764 N THR A 50 -8.433 -0.184 1.309 1.00 30.04 N ATOM 765 CA THR A 50 -8.163 -1.076 2.425 1.00 21.15 C ATOM 766 C THR A 50 -8.270 -2.572 2.053 1.00 41.40 C ATOM 767 O THR A 50 -7.298 -3.315 2.211 1.00 34.45 O ATOM 768 CB THR A 50 -9.126 -0.711 3.585 1.00 32.23 C ATOM 769 OG1 THR A 50 -9.009 0.704 3.847 1.00 12.33 O ATOM 770 CG2 THR A 50 -8.781 -1.471 4.855 1.00 44.31 C ATOM 0 H THR A 50 -9.189 0.468 1.520 1.00 30.04 H new ATOM 0 HA THR A 50 -7.127 -0.935 2.733 1.00 21.15 H new ATOM 0 HB THR A 50 -10.141 -0.978 3.291 1.00 32.23 H new ATOM 0 HG1 THR A 50 -9.613 0.952 4.578 1.00 12.33 H new ATOM 0 HG21 THR A 50 -9.476 -1.191 5.647 1.00 44.31 H new ATOM 0 HG22 THR A 50 -8.855 -2.543 4.669 1.00 44.31 H new ATOM 0 HG23 THR A 50 -7.764 -1.226 5.161 1.00 44.31 H new ATOM 778 N TYR A 51 -9.429 -3.006 1.554 1.00 63.53 N ATOM 779 CA TYR A 51 -9.612 -4.404 1.131 1.00 15.41 C ATOM 780 C TYR A 51 -8.792 -4.687 -0.101 1.00 3.14 C ATOM 781 O TYR A 51 -8.351 -5.785 -0.312 1.00 31.32 O ATOM 782 CB TYR A 51 -11.097 -4.723 0.873 1.00 11.55 C ATOM 783 CG TYR A 51 -11.380 -6.110 0.289 1.00 52.22 C ATOM 784 CD1 TYR A 51 -11.286 -7.261 1.057 1.00 44.04 C ATOM 785 CD2 TYR A 51 -11.755 -6.247 -1.043 1.00 50.41 C ATOM 786 CE1 TYR A 51 -11.554 -8.507 0.516 1.00 33.45 C ATOM 787 CE2 TYR A 51 -12.022 -7.482 -1.591 1.00 54.42 C ATOM 788 CZ TYR A 51 -11.922 -8.609 -0.812 1.00 43.11 C ATOM 789 OH TYR A 51 -12.201 -9.851 -1.363 1.00 51.11 O ATOM 0 H TYR A 51 -10.253 -2.417 1.432 1.00 63.53 H new ATOM 0 HA TYR A 51 -9.269 -5.048 1.941 1.00 15.41 H new ATOM 0 HB2 TYR A 51 -11.640 -4.626 1.813 1.00 11.55 H new ATOM 0 HB3 TYR A 51 -11.499 -3.972 0.193 1.00 11.55 H new ATOM 0 HD1 TYR A 51 -10.999 -7.184 2.095 1.00 44.04 H new ATOM 0 HD2 TYR A 51 -11.839 -5.366 -1.661 1.00 50.41 H new ATOM 0 HE1 TYR A 51 -11.476 -9.393 1.128 1.00 33.45 H new ATOM 0 HE2 TYR A 51 -12.309 -7.564 -2.629 1.00 54.42 H new ATOM 0 HH TYR A 51 -12.445 -9.743 -2.306 1.00 51.11 H new ATOM 799 N ASP A 52 -8.618 -3.658 -0.874 1.00 41.42 N ATOM 800 CA ASP A 52 -7.819 -3.800 -2.102 1.00 50.41 C ATOM 801 C ASP A 52 -6.387 -4.247 -1.730 1.00 20.32 C ATOM 802 O ASP A 52 -5.872 -5.213 -2.284 1.00 62.34 O ATOM 803 CB ASP A 52 -7.801 -2.505 -2.894 1.00 25.52 C ATOM 804 CG ASP A 52 -7.199 -2.661 -4.262 1.00 42.33 C ATOM 805 OD1 ASP A 52 -7.949 -2.975 -5.201 1.00 13.54 O ATOM 806 OD2 ASP A 52 -5.987 -2.438 -4.439 1.00 23.33 O ATOM 0 H ASP A 52 -8.997 -2.727 -0.703 1.00 41.42 H new ATOM 0 HA ASP A 52 -8.274 -4.559 -2.738 1.00 50.41 H new ATOM 0 HB2 ASP A 52 -8.820 -2.132 -2.992 1.00 25.52 H new ATOM 0 HB3 ASP A 52 -7.239 -1.754 -2.339 1.00 25.52 H new ATOM 811 N CYS A 53 -5.820 -3.578 -0.738 1.00 73.30 N ATOM 812 CA CYS A 53 -4.494 -3.978 -0.218 1.00 10.31 C ATOM 813 C CYS A 53 -4.542 -5.429 0.355 1.00 32.43 C ATOM 814 O CYS A 53 -3.726 -6.301 0.018 1.00 54.25 O ATOM 815 CB CYS A 53 -4.022 -2.992 0.871 1.00 11.22 C ATOM 816 SG CYS A 53 -2.412 -3.409 1.638 1.00 54.33 S ATOM 0 H CYS A 53 -6.236 -2.770 -0.275 1.00 73.30 H new ATOM 0 HA CYS A 53 -3.783 -3.955 -1.044 1.00 10.31 H new ATOM 0 HB2 CYS A 53 -3.953 -1.996 0.434 1.00 11.22 H new ATOM 0 HB3 CYS A 53 -4.780 -2.946 1.653 1.00 11.22 H new ATOM 821 N GLN A 54 -5.545 -5.628 1.207 1.00 72.43 N ATOM 822 CA GLN A 54 -5.808 -6.902 1.900 1.00 45.53 C ATOM 823 C GLN A 54 -5.912 -8.088 0.908 1.00 34.43 C ATOM 824 O GLN A 54 -5.200 -9.094 1.020 1.00 55.00 O ATOM 825 CB GLN A 54 -7.070 -6.793 2.746 1.00 73.40 C ATOM 826 CG GLN A 54 -7.372 -8.023 3.585 1.00 41.35 C ATOM 827 CD GLN A 54 -8.667 -7.899 4.364 1.00 14.31 C ATOM 828 OE1 GLN A 54 -8.801 -8.444 5.447 1.00 25.52 O ATOM 829 NE2 GLN A 54 -9.617 -7.190 3.820 1.00 33.42 N ATOM 0 H GLN A 54 -6.216 -4.897 1.445 1.00 72.43 H new ATOM 0 HA GLN A 54 -4.961 -7.104 2.556 1.00 45.53 H new ATOM 0 HB2 GLN A 54 -6.976 -5.931 3.407 1.00 73.40 H new ATOM 0 HB3 GLN A 54 -7.918 -6.600 2.089 1.00 73.40 H new ATOM 0 HG2 GLN A 54 -7.426 -8.896 2.935 1.00 41.35 H new ATOM 0 HG3 GLN A 54 -6.550 -8.194 4.280 1.00 41.35 H new ATOM 0 HE21 GLN A 54 -9.468 -6.749 2.912 1.00 33.42 H new ATOM 0 HE22 GLN A 54 -10.509 -7.077 4.302 1.00 33.42 H new ATOM 838 N ARG A 55 -6.777 -7.914 -0.070 1.00 11.22 N ATOM 839 CA ARG A 55 -7.058 -8.872 -1.125 1.00 64.04 C ATOM 840 C ARG A 55 -5.793 -9.107 -1.935 1.00 4.15 C ATOM 841 O ARG A 55 -5.529 -10.276 -2.262 1.00 31.44 O ATOM 842 CB ARG A 55 -8.160 -8.296 -2.020 1.00 53.34 C ATOM 843 CG ARG A 55 -8.518 -9.077 -3.270 1.00 51.40 C ATOM 844 CD ARG A 55 -9.488 -8.248 -4.097 1.00 63.43 C ATOM 845 NE ARG A 55 -9.751 -8.792 -5.428 1.00 21.51 N ATOM 846 CZ ARG A 55 -9.990 -8.029 -6.514 1.00 23.11 C ATOM 847 NH1 ARG A 55 -9.932 -6.692 -6.432 1.00 11.11 N ATOM 848 NH2 ARG A 55 -10.275 -8.590 -7.678 1.00 14.21 N ATOM 0 H ARG A 55 -7.330 -7.062 -0.157 1.00 11.22 H new ATOM 0 HA ARG A 55 -7.388 -9.822 -0.704 1.00 64.04 H new ATOM 0 HB2 ARG A 55 -9.063 -8.190 -1.418 1.00 53.34 H new ATOM 0 HB3 ARG A 55 -7.859 -7.293 -2.323 1.00 53.34 H new ATOM 0 HG2 ARG A 55 -7.621 -9.298 -3.848 1.00 51.40 H new ATOM 0 HG3 ARG A 55 -8.969 -10.033 -3.003 1.00 51.40 H new ATOM 0 HD2 ARG A 55 -10.431 -8.165 -3.557 1.00 63.43 H new ATOM 0 HD3 ARG A 55 -9.090 -7.238 -4.201 1.00 63.43 H new ATOM 0 HE ARG A 55 -9.754 -9.806 -5.542 1.00 21.51 H new ATOM 0 HH11 ARG A 55 -9.706 -6.245 -5.544 1.00 11.11 H new ATOM 0 HH12 ARG A 55 -10.114 -6.122 -7.258 1.00 11.11 H new ATOM 0 HH21 ARG A 55 -10.315 -9.606 -7.758 1.00 14.21 H new ATOM 0 HH22 ARG A 55 -10.455 -8.006 -8.495 1.00 14.21 H new ATOM 862 N THR A 56 -4.992 -8.125 -2.280 1.00 52.51 N ATOM 863 CA THR A 56 -3.848 -8.404 -3.086 1.00 2.32 C ATOM 864 C THR A 56 -2.628 -8.939 -2.310 1.00 12.24 C ATOM 865 O THR A 56 -2.017 -9.915 -2.766 1.00 22.45 O ATOM 866 CB THR A 56 -3.462 -7.178 -4.001 1.00 60.12 C ATOM 867 OG1 THR A 56 -2.406 -7.515 -4.910 1.00 13.20 O ATOM 868 CG2 THR A 56 -3.018 -5.976 -3.187 1.00 62.43 C ATOM 0 H THR A 56 -5.115 -7.147 -2.017 1.00 52.51 H new ATOM 0 HA THR A 56 -4.157 -9.228 -3.729 1.00 2.32 H new ATOM 0 HB THR A 56 -4.365 -6.924 -4.556 1.00 60.12 H new ATOM 0 HG1 THR A 56 -2.190 -6.736 -5.464 1.00 13.20 H new ATOM 0 HG21 THR A 56 -2.762 -5.156 -3.858 1.00 62.43 H new ATOM 0 HG22 THR A 56 -3.827 -5.665 -2.526 1.00 62.43 H new ATOM 0 HG23 THR A 56 -2.145 -6.243 -2.591 1.00 62.43 H new ATOM 876 N CYS A 57 -2.266 -8.397 -1.147 1.00 24.54 N ATOM 877 CA CYS A 57 -1.026 -8.786 -0.481 1.00 34.42 C ATOM 878 C CYS A 57 -1.185 -9.832 0.634 1.00 61.32 C ATOM 879 O CYS A 57 -0.218 -10.500 0.997 1.00 24.22 O ATOM 880 CB CYS A 57 -0.262 -7.577 0.019 1.00 4.11 C ATOM 881 SG CYS A 57 -0.018 -6.259 -1.210 1.00 3.23 S ATOM 0 H CYS A 57 -2.811 -7.692 -0.650 1.00 24.54 H new ATOM 0 HA CYS A 57 -0.445 -9.283 -1.258 1.00 34.42 H new ATOM 0 HB2 CYS A 57 -0.791 -7.160 0.876 1.00 4.11 H new ATOM 0 HB3 CYS A 57 0.714 -7.905 0.376 1.00 4.11 H new ATOM 886 N LEU A 58 -2.384 -9.992 1.167 1.00 61.52 N ATOM 887 CA LEU A 58 -2.532 -10.850 2.342 1.00 72.55 C ATOM 888 C LEU A 58 -3.101 -12.212 2.016 1.00 64.25 C ATOM 889 O LEU A 58 -2.806 -13.195 2.706 1.00 14.44 O ATOM 890 CB LEU A 58 -3.402 -10.147 3.407 1.00 72.25 C ATOM 891 CG LEU A 58 -3.588 -10.873 4.746 1.00 53.31 C ATOM 892 CD1 LEU A 58 -2.263 -11.015 5.478 1.00 72.43 C ATOM 893 CD2 LEU A 58 -4.605 -10.142 5.613 1.00 72.15 C ATOM 0 H LEU A 58 -3.243 -9.560 0.825 1.00 61.52 H new ATOM 0 HA LEU A 58 -1.530 -11.018 2.736 1.00 72.55 H new ATOM 0 HB2 LEU A 58 -2.965 -9.169 3.610 1.00 72.25 H new ATOM 0 HB3 LEU A 58 -4.388 -9.972 2.977 1.00 72.25 H new ATOM 0 HG LEU A 58 -3.966 -11.874 4.539 1.00 53.31 H new ATOM 0 HD11 LEU A 58 -2.423 -11.533 6.424 1.00 72.43 H new ATOM 0 HD12 LEU A 58 -1.568 -11.588 4.864 1.00 72.43 H new ATOM 0 HD13 LEU A 58 -1.847 -10.026 5.672 1.00 72.43 H new ATOM 0 HD21 LEU A 58 -4.724 -10.671 6.559 1.00 72.15 H new ATOM 0 HD22 LEU A 58 -4.256 -9.128 5.806 1.00 72.15 H new ATOM 0 HD23 LEU A 58 -5.564 -10.104 5.095 1.00 72.15 H new ATOM 905 N TYR A 59 -3.864 -12.323 0.969 1.00 14.21 N ATOM 906 CA TYR A 59 -4.470 -13.592 0.665 1.00 62.40 C ATOM 907 C TYR A 59 -3.606 -14.419 -0.248 1.00 20.23 C ATOM 908 O TYR A 59 -3.709 -14.388 -1.478 1.00 11.01 O ATOM 909 CB TYR A 59 -5.907 -13.454 0.200 1.00 10.34 C ATOM 910 CG TYR A 59 -6.798 -12.912 1.296 1.00 12.34 C ATOM 911 CD1 TYR A 59 -6.894 -13.574 2.514 1.00 21.02 C ATOM 912 CD2 TYR A 59 -7.541 -11.757 1.119 1.00 24.50 C ATOM 913 CE1 TYR A 59 -7.702 -13.103 3.522 1.00 51.51 C ATOM 914 CE2 TYR A 59 -8.355 -11.275 2.128 1.00 41.13 C ATOM 915 CZ TYR A 59 -8.430 -11.956 3.328 1.00 71.11 C ATOM 916 OH TYR A 59 -9.253 -11.490 4.329 1.00 22.32 O ATOM 0 H TYR A 59 -4.081 -11.567 0.319 1.00 14.21 H new ATOM 0 HA TYR A 59 -4.534 -14.154 1.597 1.00 62.40 H new ATOM 0 HB2 TYR A 59 -5.948 -12.791 -0.664 1.00 10.34 H new ATOM 0 HB3 TYR A 59 -6.280 -14.425 -0.125 1.00 10.34 H new ATOM 0 HD1 TYR A 59 -6.322 -14.477 2.672 1.00 21.02 H new ATOM 0 HD2 TYR A 59 -7.484 -11.225 0.181 1.00 24.50 H new ATOM 0 HE1 TYR A 59 -7.763 -13.633 4.461 1.00 51.51 H new ATOM 0 HE2 TYR A 59 -8.928 -10.372 1.979 1.00 41.13 H new ATOM 0 HH TYR A 59 -9.011 -10.566 4.548 1.00 22.32 H new ATOM 926 N THR A 60 -2.666 -15.025 0.393 1.00 44.52 N ATOM 927 CA THR A 60 -1.822 -16.007 -0.158 1.00 11.13 C ATOM 928 C THR A 60 -2.040 -17.295 0.631 1.00 42.51 C ATOM 929 O THR A 60 -2.445 -18.301 0.021 1.00 72.13 O ATOM 930 CB THR A 60 -0.326 -15.573 -0.167 1.00 33.11 C ATOM 931 OG1 THR A 60 0.517 -16.647 -0.629 1.00 74.23 O ATOM 932 CG2 THR A 60 0.158 -15.087 1.204 1.00 65.01 C ATOM 933 OXT THR A 60 -1.936 -17.264 1.886 1.00 0.00 O ATOM 0 H THR A 60 -2.461 -14.830 1.373 1.00 44.52 H new ATOM 0 HA THR A 60 -2.075 -16.161 -1.207 1.00 11.13 H new ATOM 0 HB THR A 60 -0.255 -14.732 -0.857 1.00 33.11 H new ATOM 0 HG1 THR A 60 0.711 -17.254 0.116 1.00 74.23 H new ATOM 0 HG21 THR A 60 1.207 -14.798 1.138 1.00 65.01 H new ATOM 0 HG22 THR A 60 -0.436 -14.228 1.516 1.00 65.01 H new ATOM 0 HG23 THR A 60 0.048 -15.889 1.934 1.00 65.01 H new TER 941 THR A 60