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= 0 X(o=0,f=0.16) USER MOD Set 1.2: A 59 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.73 K(o=0.73,f=-5.7!) USER MOD Single : A 1 LYS N :NH3+ -166:sc= -0.0447 (180deg=-0.3) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= 1.24 (180deg=1.06) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0296 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0437 USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= 1.26 (180deg=1.05) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.5 USER MOD Single : A 27 SER OG : rot -97:sc= 1.25 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.0035) USER MOD Single : A 37 TYR OH : rot 30:sc= -0.037 USER MOD Single : A 38 THR OG1 : rot 61:sc= 0.817 USER MOD Single : A 40 GLN : amide:sc= -0.545 K(o=-0.55,f=-1.3) USER MOD Single : A 43 ASN : amide:sc= -3.98! C(o=-4!,f=-8.8!) USER MOD Single : A 45 ASN : amide:sc= 0.00221 K(o=0.0022,f=-5.2!) USER MOD Single : A 46 ASN : amide:sc= 0.00567 K(o=0.0057,f=-3.5!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 53:sc= 0.957 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.406 -19.683 -1.845 1.00 72.41 N ATOM 2 CA LYS A 1 3.247 -19.081 -1.192 1.00 12.35 C ATOM 3 C LYS A 1 2.257 -18.555 -2.230 1.00 72.23 C ATOM 4 O LYS A 1 1.051 -18.497 -1.961 1.00 10.33 O ATOM 5 CB LYS A 1 3.667 -17.945 -0.247 1.00 53.23 C ATOM 6 CG LYS A 1 3.146 -18.079 1.186 1.00 65.33 C ATOM 7 CD LYS A 1 1.629 -18.153 1.238 1.00 41.23 C ATOM 8 CE LYS A 1 1.119 -18.305 2.660 1.00 31.30 C ATOM 9 NZ LYS A 1 -0.346 -18.464 2.698 1.00 35.13 N ATOM 0 H1 LYS A 1 4.946 -20.239 -1.151 1.00 72.41 H new ATOM 0 H2 LYS A 1 4.086 -20.306 -2.614 1.00 72.41 H new ATOM 0 H3 LYS A 1 5.012 -18.934 -2.236 1.00 72.41 H new ATOM 0 HA LYS A 1 2.762 -19.858 -0.600 1.00 12.35 H new ATOM 0 HB2 LYS A 1 4.756 -17.897 -0.220 1.00 53.23 H new ATOM 0 HB3 LYS A 1 3.316 -16.999 -0.660 1.00 53.23 H new ATOM 0 HG2 LYS A 1 3.568 -18.974 1.643 1.00 65.33 H new ATOM 0 HG3 LYS A 1 3.488 -17.229 1.776 1.00 65.33 H new ATOM 0 HD2 LYS A 1 1.206 -17.251 0.795 1.00 41.23 H new ATOM 0 HD3 LYS A 1 1.286 -18.995 0.637 1.00 41.23 H new ATOM 0 HE2 LYS A 1 1.591 -19.170 3.126 1.00 31.30 H new ATOM 0 HE3 LYS A 1 1.406 -17.431 3.245 1.00 31.30 H new ATOM 0 HZ1 LYS A 1 -0.624 -18.909 3.596 1.00 35.13 H new ATOM 0 HZ2 LYS A 1 -0.799 -17.531 2.620 1.00 35.13 H new ATOM 0 HZ3 LYS A 1 -0.651 -19.064 1.905 1.00 35.13 H new ATOM 22 N ASP A 2 2.788 -18.161 -3.427 1.00 13.24 N ATOM 23 CA ASP A 2 2.024 -17.515 -4.507 1.00 33.01 C ATOM 24 C ASP A 2 1.627 -16.116 -4.108 1.00 45.31 C ATOM 25 O ASP A 2 0.728 -15.944 -3.284 1.00 0.11 O ATOM 26 CB ASP A 2 0.734 -18.319 -4.867 1.00 4.52 C ATOM 27 CG ASP A 2 1.035 -19.613 -5.584 1.00 30.53 C ATOM 28 OD1 ASP A 2 1.230 -19.595 -6.819 1.00 62.34 O ATOM 29 OD2 ASP A 2 1.094 -20.676 -4.935 1.00 75.31 O ATOM 0 H ASP A 2 3.773 -18.291 -3.658 1.00 13.24 H new ATOM 0 HA ASP A 2 2.674 -17.486 -5.382 1.00 33.01 H new ATOM 0 HB2 ASP A 2 0.179 -18.535 -3.954 1.00 4.52 H new ATOM 0 HB3 ASP A 2 0.090 -17.702 -5.494 1.00 4.52 H new ATOM 34 N ARG A 3 2.254 -15.112 -4.661 1.00 1.14 N ATOM 35 CA ARG A 3 2.025 -13.717 -4.281 1.00 72.23 C ATOM 36 C ARG A 3 2.582 -12.793 -5.340 1.00 74.01 C ATOM 37 O ARG A 3 3.496 -13.174 -6.074 1.00 44.34 O ATOM 38 CB ARG A 3 2.746 -13.394 -2.948 1.00 45.42 C ATOM 39 CG ARG A 3 4.237 -13.759 -2.934 1.00 33.04 C ATOM 40 CD ARG A 3 5.101 -12.677 -2.284 1.00 34.34 C ATOM 41 NE ARG A 3 4.653 -12.298 -0.939 1.00 64.23 N ATOM 42 CZ ARG A 3 5.216 -11.336 -0.190 1.00 44.32 C ATOM 43 NH1 ARG A 3 6.411 -10.833 -0.519 1.00 41.11 N ATOM 44 NH2 ARG A 3 4.614 -10.914 0.913 1.00 61.43 N ATOM 0 H ARG A 3 2.949 -15.227 -5.398 1.00 1.14 H new ATOM 0 HA ARG A 3 0.950 -13.572 -4.173 1.00 72.23 H new ATOM 0 HB2 ARG A 3 2.642 -12.329 -2.741 1.00 45.42 H new ATOM 0 HB3 ARG A 3 2.246 -13.926 -2.139 1.00 45.42 H new ATOM 0 HG2 ARG A 3 4.372 -14.698 -2.397 1.00 33.04 H new ATOM 0 HG3 ARG A 3 4.576 -13.924 -3.956 1.00 33.04 H new ATOM 0 HD2 ARG A 3 6.131 -13.030 -2.229 1.00 34.34 H new ATOM 0 HD3 ARG A 3 5.101 -11.792 -2.921 1.00 34.34 H new ATOM 0 HE ARG A 3 3.858 -12.801 -0.545 1.00 64.23 H new ATOM 0 HH11 ARG A 3 6.901 -11.180 -1.344 1.00 41.11 H new ATOM 0 HH12 ARG A 3 6.832 -10.102 0.055 1.00 41.11 H new ATOM 0 HH21 ARG A 3 3.722 -11.320 1.194 1.00 61.43 H new ATOM 0 HH22 ARG A 3 5.043 -10.183 1.481 1.00 61.43 H new ATOM 58 N PRO A 4 2.036 -11.580 -5.474 1.00 54.34 N ATOM 59 CA PRO A 4 2.625 -10.595 -6.331 1.00 24.31 C ATOM 60 C PRO A 4 3.794 -9.957 -5.576 1.00 52.33 C ATOM 61 O PRO A 4 3.639 -9.546 -4.410 1.00 75.40 O ATOM 62 CB PRO A 4 1.498 -9.585 -6.611 1.00 33.32 C ATOM 63 CG PRO A 4 0.294 -10.103 -5.870 1.00 60.14 C ATOM 64 CD PRO A 4 0.800 -11.092 -4.855 1.00 45.44 C ATOM 0 HA PRO A 4 3.016 -10.992 -7.268 1.00 24.31 H new ATOM 0 HB2 PRO A 4 1.771 -8.588 -6.266 1.00 33.32 H new ATOM 0 HB3 PRO A 4 1.297 -9.509 -7.680 1.00 33.32 H new ATOM 0 HG2 PRO A 4 -0.240 -9.288 -5.382 1.00 60.14 H new ATOM 0 HG3 PRO A 4 -0.407 -10.578 -6.556 1.00 60.14 H new ATOM 0 HD2 PRO A 4 0.988 -10.622 -3.890 1.00 45.44 H new ATOM 0 HD3 PRO A 4 0.087 -11.898 -4.684 1.00 45.44 H new ATOM 72 N SER A 5 4.942 -9.860 -6.201 1.00 31.25 N ATOM 73 CA SER A 5 6.178 -9.324 -5.639 1.00 25.02 C ATOM 74 C SER A 5 6.107 -7.832 -5.238 1.00 42.01 C ATOM 75 O SER A 5 7.079 -7.248 -4.778 1.00 4.01 O ATOM 76 CB SER A 5 7.278 -9.557 -6.654 1.00 23.33 C ATOM 77 OG SER A 5 7.196 -10.888 -7.133 1.00 42.14 O ATOM 0 H SER A 5 5.055 -10.167 -7.167 1.00 31.25 H new ATOM 0 HA SER A 5 6.374 -9.846 -4.702 1.00 25.02 H new ATOM 0 HB2 SER A 5 7.181 -8.854 -7.481 1.00 23.33 H new ATOM 0 HB3 SER A 5 8.253 -9.381 -6.199 1.00 23.33 H new ATOM 0 HG SER A 5 7.905 -11.043 -7.792 1.00 42.14 H new ATOM 83 N LEU A 6 4.931 -7.261 -5.381 1.00 62.25 N ATOM 84 CA LEU A 6 4.755 -5.839 -5.110 1.00 43.53 C ATOM 85 C LEU A 6 4.744 -5.582 -3.605 1.00 3.43 C ATOM 86 O LEU A 6 4.935 -4.471 -3.156 1.00 21.55 O ATOM 87 CB LEU A 6 3.503 -5.287 -5.764 1.00 2.53 C ATOM 88 CG LEU A 6 3.348 -5.552 -7.254 1.00 24.44 C ATOM 89 CD1 LEU A 6 2.033 -4.994 -7.741 1.00 22.44 C ATOM 90 CD2 LEU A 6 4.504 -4.957 -8.033 1.00 61.10 C ATOM 0 H LEU A 6 4.086 -7.748 -5.680 1.00 62.25 H new ATOM 0 HA LEU A 6 5.602 -5.312 -5.549 1.00 43.53 H new ATOM 0 HB2 LEU A 6 2.637 -5.704 -5.250 1.00 2.53 H new ATOM 0 HB3 LEU A 6 3.480 -4.209 -5.604 1.00 2.53 H new ATOM 0 HG LEU A 6 3.356 -6.630 -7.418 1.00 24.44 H new ATOM 0 HD11 LEU A 6 1.929 -5.187 -8.809 1.00 22.44 H new ATOM 0 HD12 LEU A 6 1.214 -5.472 -7.204 1.00 22.44 H new ATOM 0 HD13 LEU A 6 2.005 -3.919 -7.563 1.00 22.44 H new ATOM 0 HD21 LEU A 6 4.370 -5.160 -9.095 1.00 61.10 H new ATOM 0 HD22 LEU A 6 4.536 -3.880 -7.871 1.00 61.10 H new ATOM 0 HD23 LEU A 6 5.439 -5.403 -7.694 1.00 61.10 H new ATOM 102 N CYS A 7 4.584 -6.638 -2.840 1.00 10.50 N ATOM 103 CA CYS A 7 4.569 -6.576 -1.389 1.00 31.21 C ATOM 104 C CYS A 7 5.984 -6.496 -0.850 1.00 61.33 C ATOM 105 O CYS A 7 6.218 -6.261 0.331 1.00 55.21 O ATOM 106 CB CYS A 7 3.977 -7.875 -0.867 1.00 11.01 C ATOM 107 SG CYS A 7 2.303 -8.222 -1.443 1.00 42.30 S ATOM 0 H CYS A 7 4.458 -7.580 -3.210 1.00 10.50 H new ATOM 0 HA CYS A 7 3.996 -5.702 -1.079 1.00 31.21 H new ATOM 0 HB2 CYS A 7 4.627 -8.699 -1.161 1.00 11.01 H new ATOM 0 HB3 CYS A 7 3.973 -7.845 0.223 1.00 11.01 H new ATOM 112 N ASP A 8 6.928 -6.696 -1.738 1.00 13.51 N ATOM 113 CA ASP A 8 8.327 -6.719 -1.385 1.00 42.30 C ATOM 114 C ASP A 8 8.965 -5.363 -1.731 1.00 51.43 C ATOM 115 O ASP A 8 10.159 -5.141 -1.570 1.00 64.51 O ATOM 116 CB ASP A 8 8.997 -7.877 -2.152 1.00 73.32 C ATOM 117 CG ASP A 8 10.404 -8.202 -1.700 1.00 74.30 C ATOM 118 OD1 ASP A 8 10.575 -8.698 -0.565 1.00 64.04 O ATOM 119 OD2 ASP A 8 11.359 -8.039 -2.503 1.00 12.03 O ATOM 0 H ASP A 8 6.747 -6.848 -2.730 1.00 13.51 H new ATOM 0 HA ASP A 8 8.460 -6.881 -0.315 1.00 42.30 H new ATOM 0 HB2 ASP A 8 8.380 -8.770 -2.047 1.00 73.32 H new ATOM 0 HB3 ASP A 8 9.019 -7.628 -3.213 1.00 73.32 H new ATOM 124 N LEU A 9 8.115 -4.460 -2.197 1.00 4.45 N ATOM 125 CA LEU A 9 8.510 -3.099 -2.556 1.00 30.10 C ATOM 126 C LEU A 9 8.447 -2.181 -1.342 1.00 53.03 C ATOM 127 O LEU A 9 7.509 -2.260 -0.537 1.00 43.43 O ATOM 128 CB LEU A 9 7.588 -2.524 -3.660 1.00 4.53 C ATOM 129 CG LEU A 9 7.971 -2.783 -5.132 1.00 20.01 C ATOM 130 CD1 LEU A 9 9.261 -2.064 -5.486 1.00 4.21 C ATOM 131 CD2 LEU A 9 8.098 -4.261 -5.427 1.00 24.23 C ATOM 0 H LEU A 9 7.123 -4.649 -2.339 1.00 4.45 H new ATOM 0 HA LEU A 9 9.533 -3.147 -2.928 1.00 30.10 H new ATOM 0 HB2 LEU A 9 6.587 -2.924 -3.500 1.00 4.53 H new ATOM 0 HB3 LEU A 9 7.527 -1.445 -3.516 1.00 4.53 H new ATOM 0 HG LEU A 9 7.165 -2.388 -5.751 1.00 20.01 H new ATOM 0 HD11 LEU A 9 9.513 -2.260 -6.528 1.00 4.21 H new ATOM 0 HD12 LEU A 9 9.132 -0.992 -5.339 1.00 4.21 H new ATOM 0 HD13 LEU A 9 10.066 -2.423 -4.845 1.00 4.21 H new ATOM 0 HD21 LEU A 9 8.369 -4.401 -6.473 1.00 24.23 H new ATOM 0 HD22 LEU A 9 8.870 -4.694 -4.791 1.00 24.23 H new ATOM 0 HD23 LEU A 9 7.147 -4.755 -5.229 1.00 24.23 H new ATOM 143 N PRO A 10 9.469 -1.329 -1.169 1.00 44.54 N ATOM 144 CA PRO A 10 9.477 -0.312 -0.123 1.00 54.43 C ATOM 145 C PRO A 10 8.454 0.775 -0.448 1.00 73.13 C ATOM 146 O PRO A 10 8.199 1.084 -1.627 1.00 64.34 O ATOM 147 CB PRO A 10 10.897 0.260 -0.189 1.00 62.11 C ATOM 148 CG PRO A 10 11.362 -0.021 -1.571 1.00 42.15 C ATOM 149 CD PRO A 10 10.707 -1.306 -1.971 1.00 74.52 C ATOM 0 HA PRO A 10 9.222 -0.704 0.862 1.00 54.43 H new ATOM 0 HB2 PRO A 10 10.901 1.330 0.019 1.00 62.11 H new ATOM 0 HB3 PRO A 10 11.547 -0.211 0.549 1.00 62.11 H new ATOM 0 HG2 PRO A 10 11.084 0.786 -2.248 1.00 42.15 H new ATOM 0 HG3 PRO A 10 12.448 -0.108 -1.608 1.00 42.15 H new ATOM 0 HD2 PRO A 10 10.493 -1.331 -3.039 1.00 74.52 H new ATOM 0 HD3 PRO A 10 11.342 -2.165 -1.753 1.00 74.52 H new ATOM 157 N ALA A 11 7.893 1.356 0.590 1.00 51.41 N ATOM 158 CA ALA A 11 6.998 2.466 0.447 1.00 12.54 C ATOM 159 C ALA A 11 7.840 3.664 0.095 1.00 75.25 C ATOM 160 O ALA A 11 8.741 4.050 0.848 1.00 50.22 O ATOM 161 CB ALA A 11 6.270 2.713 1.766 1.00 54.52 C ATOM 0 H ALA A 11 8.050 1.066 1.555 1.00 51.41 H new ATOM 0 HA ALA A 11 6.252 2.273 -0.324 1.00 12.54 H new ATOM 0 HB1 ALA A 11 5.590 3.558 1.654 1.00 54.52 H new ATOM 0 HB2 ALA A 11 5.702 1.824 2.040 1.00 54.52 H new ATOM 0 HB3 ALA A 11 6.997 2.934 2.547 1.00 54.52 H new ATOM 167 N ASP A 12 7.547 4.251 -1.015 1.00 54.43 N ATOM 168 CA ASP A 12 8.247 5.450 -1.423 1.00 33.32 C ATOM 169 C ASP A 12 7.279 6.590 -1.330 1.00 65.55 C ATOM 170 O ASP A 12 6.197 6.515 -1.931 1.00 41.22 O ATOM 171 CB ASP A 12 8.920 5.363 -2.790 1.00 10.23 C ATOM 172 CG ASP A 12 9.614 6.663 -3.186 1.00 4.21 C ATOM 173 OD1 ASP A 12 10.442 7.177 -2.401 1.00 71.23 O ATOM 174 OD2 ASP A 12 9.405 7.148 -4.313 1.00 3.30 O ATOM 0 H ASP A 12 6.830 3.931 -1.665 1.00 54.43 H new ATOM 0 HA ASP A 12 9.089 5.603 -0.748 1.00 33.32 H new ATOM 0 HB2 ASP A 12 9.650 4.554 -2.781 1.00 10.23 H new ATOM 0 HB3 ASP A 12 8.174 5.110 -3.543 1.00 10.23 H new ATOM 179 N SER A 13 7.607 7.586 -0.582 1.00 44.40 N ATOM 180 CA SER A 13 6.640 8.542 -0.149 1.00 23.34 C ATOM 181 C SER A 13 6.469 9.768 -1.023 1.00 42.33 C ATOM 182 O SER A 13 5.334 10.063 -1.438 1.00 4.44 O ATOM 183 CB SER A 13 6.952 8.927 1.297 1.00 24.44 C ATOM 184 OG SER A 13 8.344 9.195 1.449 1.00 30.03 O ATOM 0 H SER A 13 8.555 7.764 -0.251 1.00 44.40 H new ATOM 0 HA SER A 13 5.671 8.049 -0.232 1.00 23.34 H new ATOM 0 HB2 SER A 13 6.373 9.806 1.579 1.00 24.44 H new ATOM 0 HB3 SER A 13 6.655 8.121 1.967 1.00 24.44 H new ATOM 0 HG SER A 13 8.530 9.442 2.379 1.00 30.03 H new ATOM 190 N GLY A 14 7.505 10.516 -1.292 1.00 31.43 N ATOM 191 CA GLY A 14 7.378 11.730 -2.015 1.00 34.24 C ATOM 192 C GLY A 14 7.507 12.865 -1.071 1.00 53.22 C ATOM 193 O GLY A 14 6.974 12.813 0.052 1.00 2.14 O ATOM 0 H GLY A 14 8.459 10.291 -1.010 1.00 31.43 H new ATOM 0 HA2 GLY A 14 8.146 11.792 -2.786 1.00 34.24 H new ATOM 0 HA3 GLY A 14 6.414 11.768 -2.521 1.00 34.24 H new ATOM 197 N SER A 15 8.157 13.894 -1.481 1.00 14.41 N ATOM 198 CA SER A 15 8.351 15.077 -0.699 1.00 73.03 C ATOM 199 C SER A 15 7.648 16.284 -1.338 1.00 25.02 C ATOM 200 O SER A 15 8.154 17.411 -1.304 1.00 31.44 O ATOM 201 CB SER A 15 9.801 15.313 -0.311 1.00 51.11 C ATOM 202 OG SER A 15 10.324 14.177 0.383 1.00 10.03 O ATOM 0 H SER A 15 8.587 13.944 -2.404 1.00 14.41 H new ATOM 0 HA SER A 15 7.860 14.921 0.262 1.00 73.03 H new ATOM 0 HB2 SER A 15 10.396 15.507 -1.204 1.00 51.11 H new ATOM 0 HB3 SER A 15 9.875 16.198 0.320 1.00 51.11 H new ATOM 0 HG SER A 15 11.259 14.343 0.625 1.00 10.03 H new ATOM 208 N GLY A 16 6.488 16.016 -1.952 1.00 24.32 N ATOM 209 CA GLY A 16 5.762 16.990 -2.728 1.00 51.12 C ATOM 210 C GLY A 16 5.112 18.071 -1.895 1.00 50.53 C ATOM 211 O GLY A 16 5.279 18.122 -0.669 1.00 50.02 O ATOM 0 H GLY A 16 6.035 15.103 -1.914 1.00 24.32 H new ATOM 0 HA2 GLY A 16 6.443 17.454 -3.441 1.00 51.12 H new ATOM 0 HA3 GLY A 16 4.993 16.479 -3.308 1.00 51.12 H new ATOM 215 N THR A 17 4.358 18.915 -2.535 1.00 74.45 N ATOM 216 CA THR A 17 3.773 20.062 -1.918 1.00 53.45 C ATOM 217 C THR A 17 2.448 19.809 -1.172 1.00 33.11 C ATOM 218 O THR A 17 2.120 20.551 -0.246 1.00 3.31 O ATOM 219 CB THR A 17 3.580 21.160 -2.978 1.00 13.22 C ATOM 220 OG1 THR A 17 2.978 20.582 -4.155 1.00 70.24 O ATOM 221 CG2 THR A 17 4.918 21.781 -3.346 1.00 13.32 C ATOM 0 H THR A 17 4.129 18.820 -3.524 1.00 74.45 H new ATOM 0 HA THR A 17 4.473 20.371 -1.142 1.00 53.45 H new ATOM 0 HB THR A 17 2.932 21.937 -2.572 1.00 13.22 H new ATOM 0 HG1 THR A 17 2.851 21.278 -4.833 1.00 70.24 H new ATOM 0 HG21 THR A 17 4.765 22.556 -4.097 1.00 13.32 H new ATOM 0 HG22 THR A 17 5.372 22.221 -2.458 1.00 13.32 H new ATOM 0 HG23 THR A 17 5.578 21.012 -3.747 1.00 13.32 H new ATOM 229 N LYS A 18 1.710 18.757 -1.519 1.00 1.42 N ATOM 230 CA LYS A 18 0.348 18.537 -1.035 1.00 13.02 C ATOM 231 C LYS A 18 0.366 17.425 0.050 1.00 30.54 C ATOM 232 O LYS A 18 1.389 16.779 0.269 1.00 51.01 O ATOM 233 CB LYS A 18 -0.526 18.066 -2.234 1.00 33.32 C ATOM 234 CG LYS A 18 -2.012 17.928 -1.922 1.00 41.52 C ATOM 235 CD LYS A 18 -2.762 17.132 -2.972 1.00 15.53 C ATOM 236 CE LYS A 18 -4.241 17.081 -2.628 1.00 33.53 C ATOM 237 NZ LYS A 18 -5.006 16.136 -3.465 1.00 30.20 N ATOM 0 H LYS A 18 2.043 18.027 -2.149 1.00 1.42 H new ATOM 0 HA LYS A 18 -0.056 19.455 -0.609 1.00 13.02 H new ATOM 0 HB2 LYS A 18 -0.405 18.773 -3.055 1.00 33.32 H new ATOM 0 HB3 LYS A 18 -0.151 17.104 -2.584 1.00 33.32 H new ATOM 0 HG2 LYS A 18 -2.131 17.445 -0.952 1.00 41.52 H new ATOM 0 HG3 LYS A 18 -2.455 18.921 -1.840 1.00 41.52 H new ATOM 0 HD2 LYS A 18 -2.624 17.587 -3.953 1.00 15.53 H new ATOM 0 HD3 LYS A 18 -2.359 16.121 -3.030 1.00 15.53 H new ATOM 0 HE2 LYS A 18 -4.353 16.800 -1.581 1.00 33.53 H new ATOM 0 HE3 LYS A 18 -4.666 18.079 -2.738 1.00 33.53 H new ATOM 0 HZ1 LYS A 18 -5.958 16.517 -3.638 1.00 30.20 H new ATOM 0 HZ2 LYS A 18 -4.517 16.002 -4.373 1.00 30.20 H new ATOM 0 HZ3 LYS A 18 -5.083 15.222 -2.975 1.00 30.20 H new ATOM 251 N ALA A 19 -0.749 17.234 0.725 1.00 75.52 N ATOM 252 CA ALA A 19 -0.943 16.142 1.655 1.00 40.11 C ATOM 253 C ALA A 19 -2.081 15.268 1.139 1.00 32.24 C ATOM 254 O ALA A 19 -3.198 15.755 0.894 1.00 63.33 O ATOM 255 CB ALA A 19 -1.262 16.660 3.044 1.00 23.31 C ATOM 0 H ALA A 19 -1.561 17.846 0.640 1.00 75.52 H new ATOM 0 HA ALA A 19 -0.025 15.559 1.727 1.00 40.11 H new ATOM 0 HB1 ALA A 19 -1.403 15.819 3.723 1.00 23.31 H new ATOM 0 HB2 ALA A 19 -0.438 17.279 3.400 1.00 23.31 H new ATOM 0 HB3 ALA A 19 -2.174 17.255 3.010 1.00 23.31 H new ATOM 261 N GLU A 20 -1.809 14.004 0.960 1.00 4.11 N ATOM 262 CA GLU A 20 -2.780 13.075 0.422 1.00 23.14 C ATOM 263 C GLU A 20 -2.700 11.768 1.216 1.00 41.32 C ATOM 264 O GLU A 20 -1.636 11.194 1.407 1.00 32.21 O ATOM 265 CB GLU A 20 -2.427 12.820 -1.067 1.00 30.04 C ATOM 266 CG GLU A 20 -3.362 11.913 -1.861 1.00 51.21 C ATOM 267 CD GLU A 20 -4.719 12.519 -2.080 1.00 11.11 C ATOM 268 OE1 GLU A 20 -4.796 13.702 -2.434 1.00 74.43 O ATOM 269 OE2 GLU A 20 -5.741 11.812 -1.887 1.00 13.04 O ATOM 0 H GLU A 20 -0.907 13.583 1.182 1.00 4.11 H new ATOM 0 HA GLU A 20 -3.791 13.475 0.496 1.00 23.14 H new ATOM 0 HB2 GLU A 20 -2.382 13.784 -1.573 1.00 30.04 H new ATOM 0 HB3 GLU A 20 -1.426 12.391 -1.108 1.00 30.04 H new ATOM 0 HG2 GLU A 20 -2.909 11.690 -2.827 1.00 51.21 H new ATOM 0 HG3 GLU A 20 -3.474 10.965 -1.335 1.00 51.21 H new ATOM 276 N LYS A 21 -3.824 11.361 1.719 1.00 54.13 N ATOM 277 CA LYS A 21 -3.898 10.269 2.666 1.00 75.42 C ATOM 278 C LYS A 21 -4.162 8.966 1.961 1.00 12.20 C ATOM 279 O LYS A 21 -5.245 8.753 1.412 1.00 5.10 O ATOM 280 CB LYS A 21 -4.947 10.614 3.762 1.00 44.14 C ATOM 281 CG LYS A 21 -5.197 9.570 4.863 1.00 33.23 C ATOM 282 CD LYS A 21 -6.189 8.483 4.452 1.00 42.41 C ATOM 283 CE LYS A 21 -7.561 9.070 4.120 1.00 62.45 C ATOM 284 NZ LYS A 21 -8.540 8.016 3.791 1.00 43.43 N ATOM 0 H LYS A 21 -4.728 11.774 1.488 1.00 54.13 H new ATOM 0 HA LYS A 21 -2.940 10.137 3.168 1.00 75.42 H new ATOM 0 HB2 LYS A 21 -4.637 11.542 4.243 1.00 44.14 H new ATOM 0 HB3 LYS A 21 -5.897 10.814 3.267 1.00 44.14 H new ATOM 0 HG2 LYS A 21 -4.250 9.104 5.134 1.00 33.23 H new ATOM 0 HG3 LYS A 21 -5.570 10.074 5.754 1.00 33.23 H new ATOM 0 HD2 LYS A 21 -5.803 7.946 3.586 1.00 42.41 H new ATOM 0 HD3 LYS A 21 -6.289 7.757 5.259 1.00 42.41 H new ATOM 0 HE2 LYS A 21 -7.923 9.651 4.968 1.00 62.45 H new ATOM 0 HE3 LYS A 21 -7.469 9.757 3.279 1.00 62.45 H new ATOM 0 HZ1 LYS A 21 -9.458 8.452 3.571 1.00 43.43 H new ATOM 0 HZ2 LYS A 21 -8.206 7.477 2.966 1.00 43.43 H new ATOM 0 HZ3 LYS A 21 -8.646 7.375 4.603 1.00 43.43 H new ATOM 298 N ARG A 22 -3.171 8.125 1.906 1.00 72.20 N ATOM 299 CA ARG A 22 -3.319 6.894 1.193 1.00 42.12 C ATOM 300 C ARG A 22 -3.046 5.635 1.999 1.00 12.14 C ATOM 301 O ARG A 22 -2.833 5.767 3.217 1.00 63.01 O ATOM 302 CB ARG A 22 -2.378 6.919 -0.009 1.00 41.32 C ATOM 303 CG ARG A 22 -2.849 7.796 -1.148 1.00 54.52 C ATOM 304 CD ARG A 22 -4.099 7.208 -1.778 1.00 70.02 C ATOM 305 NE ARG A 22 -4.539 7.959 -2.949 1.00 51.22 N ATOM 306 CZ ARG A 22 -4.423 7.518 -4.205 1.00 13.54 C ATOM 307 NH1 ARG A 22 -3.823 6.352 -4.443 1.00 64.30 N ATOM 308 NH2 ARG A 22 -4.867 8.253 -5.212 1.00 25.02 N ATOM 0 H ARG A 22 -2.260 8.268 2.342 1.00 72.20 H new ATOM 0 HA ARG A 22 -4.370 6.837 0.911 1.00 42.12 H new ATOM 0 HB2 ARG A 22 -1.397 7.264 0.319 1.00 41.32 H new ATOM 0 HB3 ARG A 22 -2.251 5.901 -0.378 1.00 41.32 H new ATOM 0 HG2 ARG A 22 -3.056 8.801 -0.781 1.00 54.52 H new ATOM 0 HG3 ARG A 22 -2.063 7.886 -1.897 1.00 54.52 H new ATOM 0 HD2 ARG A 22 -3.906 6.174 -2.064 1.00 70.02 H new ATOM 0 HD3 ARG A 22 -4.900 7.190 -1.039 1.00 70.02 H new ATOM 0 HE ARG A 22 -4.960 8.876 -2.800 1.00 51.22 H new ATOM 0 HH11 ARG A 22 -3.455 5.800 -3.668 1.00 64.30 H new ATOM 0 HH12 ARG A 22 -3.732 6.011 -5.400 1.00 64.30 H new ATOM 0 HH21 ARG A 22 -5.299 9.159 -5.030 1.00 25.02 H new ATOM 0 HH22 ARG A 22 -4.777 7.914 -6.170 1.00 25.02 H new ATOM 322 N ILE A 23 -3.004 4.466 1.444 1.00 33.04 N ATOM 323 CA ILE A 23 -2.769 3.266 2.198 1.00 15.41 C ATOM 324 C ILE A 23 -1.803 2.384 1.435 1.00 70.13 C ATOM 325 O ILE A 23 -1.854 2.326 0.218 1.00 14.54 O ATOM 326 CB ILE A 23 -4.126 2.535 2.587 1.00 2.51 C ATOM 327 CG1 ILE A 23 -3.893 1.177 3.280 1.00 42.15 C ATOM 328 CG2 ILE A 23 -5.085 2.401 1.415 1.00 22.05 C ATOM 329 CD1 ILE A 23 -5.162 0.487 3.744 1.00 42.41 C ATOM 0 H ILE A 23 -3.133 4.311 0.444 1.00 33.04 H new ATOM 0 HA ILE A 23 -2.307 3.518 3.153 1.00 15.41 H new ATOM 0 HB ILE A 23 -4.607 3.189 3.315 1.00 2.51 H new ATOM 0 HG12 ILE A 23 -3.365 0.517 2.592 1.00 42.15 H new ATOM 0 HG13 ILE A 23 -3.240 1.328 4.140 1.00 42.15 H new ATOM 0 HG21 ILE A 23 -5.992 1.894 1.743 1.00 22.05 H new ATOM 0 HG22 ILE A 23 -5.339 3.392 1.038 1.00 22.05 H new ATOM 0 HG23 ILE A 23 -4.612 1.821 0.622 1.00 22.05 H new ATOM 0 HD11 ILE A 23 -4.908 -0.460 4.220 1.00 42.41 H new ATOM 0 HD12 ILE A 23 -5.682 1.124 4.459 1.00 42.41 H new ATOM 0 HD13 ILE A 23 -5.809 0.300 2.887 1.00 42.41 H new ATOM 341 N TYR A 24 -0.904 1.755 2.133 1.00 10.53 N ATOM 342 CA TYR A 24 0.121 0.943 1.517 1.00 20.34 C ATOM 343 C TYR A 24 0.259 -0.298 2.355 1.00 70.24 C ATOM 344 O TYR A 24 -0.224 -0.341 3.502 1.00 22.42 O ATOM 345 CB TYR A 24 1.487 1.683 1.529 1.00 53.22 C ATOM 346 CG TYR A 24 2.106 1.892 2.917 1.00 22.24 C ATOM 347 CD1 TYR A 24 1.585 2.789 3.828 1.00 21.10 C ATOM 348 CD2 TYR A 24 3.219 1.159 3.299 1.00 54.42 C ATOM 349 CE1 TYR A 24 2.148 2.949 5.073 1.00 30.41 C ATOM 350 CE2 TYR A 24 3.791 1.313 4.537 1.00 15.30 C ATOM 351 CZ TYR A 24 3.251 2.209 5.422 1.00 24.12 C ATOM 352 OH TYR A 24 3.807 2.358 6.668 1.00 73.34 O ATOM 0 H TYR A 24 -0.855 1.787 3.151 1.00 10.53 H new ATOM 0 HA TYR A 24 -0.152 0.721 0.485 1.00 20.34 H new ATOM 0 HB2 TYR A 24 2.192 1.121 0.916 1.00 53.22 H new ATOM 0 HB3 TYR A 24 1.359 2.657 1.056 1.00 53.22 H new ATOM 0 HD1 TYR A 24 0.719 3.376 3.558 1.00 21.10 H new ATOM 0 HD2 TYR A 24 3.646 0.450 2.606 1.00 54.42 H new ATOM 0 HE1 TYR A 24 1.724 3.654 5.773 1.00 30.41 H new ATOM 0 HE2 TYR A 24 4.660 0.733 4.811 1.00 15.30 H new ATOM 0 HH TYR A 24 4.580 1.761 6.755 1.00 73.34 H new ATOM 362 N TYR A 25 0.890 -1.295 1.821 1.00 24.04 N ATOM 363 CA TYR A 25 1.158 -2.473 2.578 1.00 74.04 C ATOM 364 C TYR A 25 2.436 -2.312 3.386 1.00 24.34 C ATOM 365 O TYR A 25 3.453 -1.848 2.846 1.00 13.22 O ATOM 366 CB TYR A 25 1.352 -3.632 1.590 1.00 43.12 C ATOM 367 CG TYR A 25 1.666 -4.967 2.233 1.00 53.34 C ATOM 368 CD1 TYR A 25 0.681 -5.695 2.889 1.00 24.24 C ATOM 369 CD2 TYR A 25 2.944 -5.502 2.171 1.00 52.30 C ATOM 370 CE1 TYR A 25 0.966 -6.920 3.462 1.00 35.33 C ATOM 371 CE2 TYR A 25 3.233 -6.724 2.733 1.00 12.11 C ATOM 372 CZ TYR A 25 2.246 -7.428 3.377 1.00 53.20 C ATOM 373 OH TYR A 25 2.531 -8.661 3.913 1.00 1.03 O ATOM 0 H TYR A 25 1.230 -1.315 0.860 1.00 24.04 H new ATOM 0 HA TYR A 25 0.330 -2.661 3.262 1.00 74.04 H new ATOM 0 HB2 TYR A 25 0.447 -3.736 0.992 1.00 43.12 H new ATOM 0 HB3 TYR A 25 2.160 -3.376 0.904 1.00 43.12 H new ATOM 0 HD1 TYR A 25 -0.321 -5.298 2.952 1.00 24.24 H new ATOM 0 HD2 TYR A 25 3.727 -4.949 1.672 1.00 52.30 H new ATOM 0 HE1 TYR A 25 0.193 -7.475 3.972 1.00 35.33 H new ATOM 0 HE2 TYR A 25 4.233 -7.128 2.668 1.00 12.11 H new ATOM 0 HH TYR A 25 3.477 -8.871 3.767 1.00 1.03 H new ATOM 383 N ASN A 26 2.413 -2.691 4.640 1.00 5.24 N ATOM 384 CA ASN A 26 3.630 -2.709 5.429 1.00 52.20 C ATOM 385 C ASN A 26 4.117 -4.127 5.447 1.00 21.51 C ATOM 386 O ASN A 26 3.416 -5.038 5.899 1.00 33.54 O ATOM 387 CB ASN A 26 3.442 -2.188 6.856 1.00 51.14 C ATOM 388 CG ASN A 26 4.773 -2.101 7.609 1.00 43.34 C ATOM 389 OD1 ASN A 26 5.222 -3.073 8.228 1.00 44.13 O ATOM 390 ND2 ASN A 26 5.399 -0.949 7.585 1.00 24.31 N ATOM 0 H ASN A 26 1.574 -2.990 5.138 1.00 5.24 H new ATOM 0 HA ASN A 26 4.355 -2.034 4.974 1.00 52.20 H new ATOM 0 HB2 ASN A 26 2.977 -1.203 6.825 1.00 51.14 H new ATOM 0 HB3 ASN A 26 2.761 -2.845 7.396 1.00 51.14 H new ATOM 0 HD21 ASN A 26 6.281 -0.837 8.086 1.00 24.31 H new ATOM 0 HD22 ASN A 26 5.004 -0.165 7.066 1.00 24.31 H new ATOM 397 N SER A 27 5.300 -4.291 4.936 1.00 22.42 N ATOM 398 CA SER A 27 5.821 -5.604 4.660 1.00 71.54 C ATOM 399 C SER A 27 6.156 -6.404 5.927 1.00 35.21 C ATOM 400 O SER A 27 5.886 -7.606 5.998 1.00 34.35 O ATOM 401 CB SER A 27 6.976 -5.518 3.676 1.00 41.25 C ATOM 402 OG SER A 27 6.597 -4.735 2.545 1.00 43.54 O ATOM 0 H SER A 27 5.931 -3.526 4.698 1.00 22.42 H new ATOM 0 HA SER A 27 5.028 -6.181 4.184 1.00 71.54 H new ATOM 0 HB2 SER A 27 7.845 -5.074 4.161 1.00 41.25 H new ATOM 0 HB3 SER A 27 7.266 -6.518 3.355 1.00 41.25 H new ATOM 0 HG SER A 27 6.318 -5.327 1.816 1.00 43.54 H new ATOM 408 N ALA A 28 6.703 -5.746 6.931 1.00 20.52 N ATOM 409 CA ALA A 28 7.098 -6.417 8.152 1.00 24.42 C ATOM 410 C ALA A 28 5.878 -6.724 9.027 1.00 1.41 C ATOM 411 O ALA A 28 5.788 -7.773 9.662 1.00 64.33 O ATOM 412 CB ALA A 28 8.087 -5.549 8.917 1.00 14.20 C ATOM 0 H ALA A 28 6.884 -4.742 6.923 1.00 20.52 H new ATOM 0 HA ALA A 28 7.573 -7.362 7.891 1.00 24.42 H new ATOM 0 HB1 ALA A 28 8.382 -6.057 9.835 1.00 14.20 H new ATOM 0 HB2 ALA A 28 8.968 -5.372 8.301 1.00 14.20 H new ATOM 0 HB3 ALA A 28 7.620 -4.596 9.164 1.00 14.20 H new ATOM 418 N ARG A 29 4.938 -5.784 9.025 1.00 20.03 N ATOM 419 CA ARG A 29 3.703 -5.933 9.816 1.00 42.44 C ATOM 420 C ARG A 29 2.729 -6.883 9.123 1.00 44.44 C ATOM 421 O ARG A 29 1.828 -7.424 9.754 1.00 54.15 O ATOM 422 CB ARG A 29 3.051 -4.595 10.158 1.00 23.41 C ATOM 423 CG ARG A 29 3.896 -3.723 11.059 1.00 32.33 C ATOM 424 CD ARG A 29 3.998 -4.308 12.453 1.00 21.42 C ATOM 425 NE ARG A 29 4.982 -3.604 13.275 1.00 23.14 N ATOM 426 CZ ARG A 29 4.797 -2.434 13.917 1.00 30.02 C ATOM 427 NH1 ARG A 29 3.658 -1.744 13.788 1.00 40.34 N ATOM 428 NH2 ARG A 29 5.765 -1.971 14.695 1.00 10.20 N ATOM 0 H ARG A 29 4.998 -4.916 8.493 1.00 20.03 H new ATOM 0 HA ARG A 29 3.986 -6.375 10.771 1.00 42.44 H new ATOM 0 HB2 ARG A 29 2.843 -4.055 9.234 1.00 23.41 H new ATOM 0 HB3 ARG A 29 2.092 -4.781 10.641 1.00 23.41 H new ATOM 0 HG2 ARG A 29 4.894 -3.616 10.633 1.00 32.33 H new ATOM 0 HG3 ARG A 29 3.463 -2.724 11.112 1.00 32.33 H new ATOM 0 HD2 ARG A 29 3.023 -4.262 12.937 1.00 21.42 H new ATOM 0 HD3 ARG A 29 4.271 -5.361 12.385 1.00 21.42 H new ATOM 0 HE ARG A 29 5.898 -4.042 13.372 1.00 23.14 H new ATOM 0 HH11 ARG A 29 2.909 -2.102 13.195 1.00 40.34 H new ATOM 0 HH12 ARG A 29 3.538 -0.860 14.283 1.00 40.34 H new ATOM 0 HH21 ARG A 29 6.632 -2.499 14.800 1.00 10.20 H new ATOM 0 HH22 ARG A 29 5.643 -1.087 15.189 1.00 10.20 H new ATOM 442 N LYS A 30 2.966 -7.091 7.819 1.00 10.13 N ATOM 443 CA LYS A 30 2.085 -7.883 6.933 1.00 14.04 C ATOM 444 C LYS A 30 0.625 -7.322 7.002 1.00 44.15 C ATOM 445 O LYS A 30 -0.374 -8.014 6.817 1.00 11.12 O ATOM 446 CB LYS A 30 2.254 -9.405 7.310 1.00 21.35 C ATOM 447 CG LYS A 30 1.547 -10.478 6.452 1.00 24.54 C ATOM 448 CD LYS A 30 0.178 -10.886 6.992 1.00 22.30 C ATOM 449 CE LYS A 30 0.272 -11.368 8.429 1.00 71.31 C ATOM 450 NZ LYS A 30 -1.024 -11.831 8.948 1.00 44.53 N ATOM 0 H LYS A 30 3.783 -6.712 7.340 1.00 10.13 H new ATOM 0 HA LYS A 30 2.359 -7.798 5.881 1.00 14.04 H new ATOM 0 HB2 LYS A 30 3.321 -9.629 7.301 1.00 21.35 H new ATOM 0 HB3 LYS A 30 1.911 -9.528 8.337 1.00 21.35 H new ATOM 0 HG2 LYS A 30 1.430 -10.100 5.436 1.00 24.54 H new ATOM 0 HG3 LYS A 30 2.183 -11.361 6.392 1.00 24.54 H new ATOM 0 HD2 LYS A 30 -0.505 -10.039 6.935 1.00 22.30 H new ATOM 0 HD3 LYS A 30 -0.241 -11.676 6.368 1.00 22.30 H new ATOM 0 HE2 LYS A 30 0.997 -12.180 8.491 1.00 71.31 H new ATOM 0 HE3 LYS A 30 0.645 -10.559 9.058 1.00 71.31 H new ATOM 0 HZ1 LYS A 30 -0.910 -12.150 9.931 1.00 44.53 H new ATOM 0 HZ2 LYS A 30 -1.710 -11.050 8.915 1.00 44.53 H new ATOM 0 HZ3 LYS A 30 -1.369 -12.621 8.366 1.00 44.53 H new ATOM 464 N GLN A 31 0.542 -6.022 7.205 1.00 13.31 N ATOM 465 CA GLN A 31 -0.692 -5.270 7.393 1.00 43.22 C ATOM 466 C GLN A 31 -0.694 -3.964 6.643 1.00 31.05 C ATOM 467 O GLN A 31 0.350 -3.348 6.428 1.00 71.45 O ATOM 468 CB GLN A 31 -0.909 -4.960 8.879 1.00 64.40 C ATOM 469 CG GLN A 31 -1.141 -6.173 9.765 1.00 71.12 C ATOM 470 CD GLN A 31 -1.388 -5.793 11.210 1.00 72.35 C ATOM 471 OE1 GLN A 31 -1.046 -6.533 12.121 1.00 0.23 O ATOM 472 NE2 GLN A 31 -2.012 -4.657 11.429 1.00 13.34 N ATOM 0 H GLN A 31 1.371 -5.429 7.246 1.00 13.31 H new ATOM 0 HA GLN A 31 -1.493 -5.899 7.004 1.00 43.22 H new ATOM 0 HB2 GLN A 31 -0.039 -4.419 9.252 1.00 64.40 H new ATOM 0 HB3 GLN A 31 -1.765 -4.292 8.973 1.00 64.40 H new ATOM 0 HG2 GLN A 31 -1.995 -6.736 9.389 1.00 71.12 H new ATOM 0 HG3 GLN A 31 -0.275 -6.832 9.708 1.00 71.12 H new ATOM 0 HE21 GLN A 31 -2.283 -4.064 10.644 1.00 13.34 H new ATOM 0 HE22 GLN A 31 -2.226 -4.368 12.384 1.00 13.34 H new ATOM 481 N CYS A 32 -1.852 -3.605 6.194 1.00 13.13 N ATOM 482 CA CYS A 32 -1.956 -2.402 5.420 1.00 21.42 C ATOM 483 C CYS A 32 -2.052 -1.162 6.329 1.00 5.22 C ATOM 484 O CYS A 32 -2.829 -1.161 7.287 1.00 51.42 O ATOM 485 CB CYS A 32 -3.205 -2.474 4.534 1.00 62.21 C ATOM 486 SG CYS A 32 -3.239 -3.885 3.376 1.00 23.02 S ATOM 0 H CYS A 32 -2.725 -4.112 6.343 1.00 13.13 H new ATOM 0 HA CYS A 32 -1.060 -2.312 4.806 1.00 21.42 H new ATOM 0 HB2 CYS A 32 -4.086 -2.526 5.174 1.00 62.21 H new ATOM 0 HB3 CYS A 32 -3.281 -1.550 3.961 1.00 62.21 H new ATOM 491 N LEU A 33 -1.290 -0.132 6.046 1.00 71.54 N ATOM 492 CA LEU A 33 -1.199 1.073 6.873 1.00 52.32 C ATOM 493 C LEU A 33 -1.468 2.290 6.026 1.00 44.33 C ATOM 494 O LEU A 33 -1.467 2.248 4.813 1.00 34.43 O ATOM 495 CB LEU A 33 0.188 1.209 7.567 1.00 60.54 C ATOM 496 CG LEU A 33 0.419 0.458 8.901 1.00 15.42 C ATOM 497 CD1 LEU A 33 -0.615 0.852 9.945 1.00 63.01 C ATOM 498 CD2 LEU A 33 0.466 -1.047 8.723 1.00 21.51 C ATOM 0 H LEU A 33 -0.697 -0.097 5.217 1.00 71.54 H new ATOM 0 HA LEU A 33 -1.949 0.990 7.659 1.00 52.32 H new ATOM 0 HB2 LEU A 33 0.947 0.873 6.861 1.00 60.54 H new ATOM 0 HB3 LEU A 33 0.367 2.269 7.747 1.00 60.54 H new ATOM 0 HG LEU A 33 1.401 0.764 9.261 1.00 15.42 H new ATOM 0 HD11 LEU A 33 -0.425 0.307 10.870 1.00 63.01 H new ATOM 0 HD12 LEU A 33 -0.550 1.923 10.135 1.00 63.01 H new ATOM 0 HD13 LEU A 33 -1.612 0.608 9.579 1.00 63.01 H new ATOM 0 HD21 LEU A 33 0.630 -1.523 9.690 1.00 21.51 H new ATOM 0 HD22 LEU A 33 -0.479 -1.393 8.304 1.00 21.51 H new ATOM 0 HD23 LEU A 33 1.280 -1.308 8.047 1.00 21.51 H new ATOM 510 N ARG A 34 -1.586 3.378 6.743 1.00 40.54 N ATOM 511 CA ARG A 34 -1.969 4.647 6.177 1.00 21.45 C ATOM 512 C ARG A 34 -0.763 5.562 6.261 1.00 4.43 C ATOM 513 O ARG A 34 -0.081 5.609 7.294 1.00 23.31 O ATOM 514 CB ARG A 34 -3.214 5.165 6.921 1.00 14.41 C ATOM 515 CG ARG A 34 -3.715 6.553 6.553 1.00 53.00 C ATOM 516 CD ARG A 34 -3.128 7.621 7.464 1.00 64.31 C ATOM 517 NE ARG A 34 -3.465 7.371 8.879 1.00 31.11 N ATOM 518 CZ ARG A 34 -3.683 8.311 9.808 1.00 61.32 C ATOM 519 NH1 ARG A 34 -3.653 9.607 9.489 1.00 60.02 N ATOM 520 NH2 ARG A 34 -3.964 7.947 11.049 1.00 32.12 N ATOM 0 H ARG A 34 -1.417 3.408 7.748 1.00 40.54 H new ATOM 0 HA ARG A 34 -2.254 4.580 5.127 1.00 21.45 H new ATOM 0 HB2 ARG A 34 -4.026 4.457 6.754 1.00 14.41 H new ATOM 0 HB3 ARG A 34 -2.998 5.156 7.989 1.00 14.41 H new ATOM 0 HG2 ARG A 34 -3.452 6.773 5.518 1.00 53.00 H new ATOM 0 HG3 ARG A 34 -4.803 6.577 6.618 1.00 53.00 H new ATOM 0 HD2 ARG A 34 -2.045 7.646 7.346 1.00 64.31 H new ATOM 0 HD3 ARG A 34 -3.504 8.600 7.167 1.00 64.31 H new ATOM 0 HE ARG A 34 -3.538 6.398 9.175 1.00 31.11 H new ATOM 0 HH11 ARG A 34 -3.462 9.891 8.528 1.00 60.02 H new ATOM 0 HH12 ARG A 34 -3.821 10.313 10.206 1.00 60.02 H new ATOM 0 HH21 ARG A 34 -4.013 6.957 11.292 1.00 32.12 H new ATOM 0 HH22 ARG A 34 -4.131 8.656 11.763 1.00 32.12 H new ATOM 534 N PHE A 35 -0.487 6.247 5.183 1.00 2.20 N ATOM 535 CA PHE A 35 0.650 7.163 5.132 1.00 52.13 C ATOM 536 C PHE A 35 0.229 8.379 4.333 1.00 62.23 C ATOM 537 O PHE A 35 -0.853 8.399 3.713 1.00 34.20 O ATOM 538 CB PHE A 35 1.892 6.530 4.454 1.00 73.33 C ATOM 539 CG PHE A 35 1.765 6.242 2.951 1.00 63.33 C ATOM 540 CD1 PHE A 35 0.705 5.516 2.421 1.00 23.22 C ATOM 541 CD2 PHE A 35 2.741 6.710 2.078 1.00 51.32 C ATOM 542 CE1 PHE A 35 0.625 5.267 1.063 1.00 42.44 C ATOM 543 CE2 PHE A 35 2.662 6.462 0.719 1.00 13.52 C ATOM 544 CZ PHE A 35 1.603 5.741 0.213 1.00 3.04 C ATOM 0 H PHE A 35 -1.028 6.196 4.320 1.00 2.20 H new ATOM 0 HA PHE A 35 0.930 7.419 6.154 1.00 52.13 H new ATOM 0 HB2 PHE A 35 2.742 7.195 4.606 1.00 73.33 H new ATOM 0 HB3 PHE A 35 2.123 5.595 4.965 1.00 73.33 H new ATOM 0 HD1 PHE A 35 -0.066 5.142 3.078 1.00 23.22 H new ATOM 0 HD2 PHE A 35 3.574 7.276 2.467 1.00 51.32 H new ATOM 0 HE1 PHE A 35 -0.205 4.700 0.667 1.00 42.44 H new ATOM 0 HE2 PHE A 35 3.430 6.833 0.056 1.00 13.52 H new ATOM 0 HZ PHE A 35 1.538 5.547 -0.847 1.00 3.04 H new ATOM 554 N ASP A 36 1.073 9.374 4.350 1.00 73.24 N ATOM 555 CA ASP A 36 0.829 10.561 3.587 1.00 72.52 C ATOM 556 C ASP A 36 1.645 10.452 2.342 1.00 53.32 C ATOM 557 O ASP A 36 2.866 10.267 2.409 1.00 21.30 O ATOM 558 CB ASP A 36 1.201 11.861 4.329 1.00 70.30 C ATOM 559 CG ASP A 36 0.406 12.139 5.586 1.00 72.32 C ATOM 560 OD1 ASP A 36 0.687 11.519 6.627 1.00 53.22 O ATOM 561 OD2 ASP A 36 -0.473 13.031 5.572 1.00 41.44 O ATOM 0 H ASP A 36 1.940 9.383 4.888 1.00 73.24 H new ATOM 0 HA ASP A 36 -0.240 10.627 3.386 1.00 72.52 H new ATOM 0 HB2 ASP A 36 2.259 11.821 4.589 1.00 70.30 H new ATOM 0 HB3 ASP A 36 1.073 12.700 3.645 1.00 70.30 H new ATOM 566 N TYR A 37 1.017 10.589 1.245 1.00 70.50 N ATOM 567 CA TYR A 37 1.633 10.622 -0.037 1.00 20.41 C ATOM 568 C TYR A 37 1.496 12.082 -0.387 1.00 72.43 C ATOM 569 O TYR A 37 0.470 12.672 -0.095 1.00 21.31 O ATOM 570 CB TYR A 37 0.803 9.710 -0.953 1.00 42.54 C ATOM 571 CG TYR A 37 1.332 9.442 -2.355 1.00 33.44 C ATOM 572 CD1 TYR A 37 1.018 10.260 -3.433 1.00 55.13 C ATOM 573 CD2 TYR A 37 2.110 8.319 -2.597 1.00 55.31 C ATOM 574 CE1 TYR A 37 1.469 9.957 -4.711 1.00 21.44 C ATOM 575 CE2 TYR A 37 2.567 8.017 -3.857 1.00 75.12 C ATOM 576 CZ TYR A 37 2.246 8.833 -4.914 1.00 73.31 C ATOM 577 OH TYR A 37 2.688 8.504 -6.190 1.00 62.24 O ATOM 0 H TYR A 37 0.003 10.687 1.203 1.00 70.50 H new ATOM 0 HA TYR A 37 2.666 10.281 -0.108 1.00 20.41 H new ATOM 0 HB2 TYR A 37 0.684 8.750 -0.451 1.00 42.54 H new ATOM 0 HB3 TYR A 37 -0.191 10.146 -1.048 1.00 42.54 H new ATOM 0 HD1 TYR A 37 0.416 11.142 -3.275 1.00 55.13 H new ATOM 0 HD2 TYR A 37 2.363 7.666 -1.775 1.00 55.31 H new ATOM 0 HE1 TYR A 37 1.213 10.597 -5.542 1.00 21.44 H new ATOM 0 HE2 TYR A 37 3.177 7.140 -4.016 1.00 75.12 H new ATOM 0 HH TYR A 37 2.800 9.322 -6.718 1.00 62.24 H new ATOM 587 N THR A 38 2.476 12.701 -0.943 1.00 41.22 N ATOM 588 CA THR A 38 2.403 14.130 -1.093 1.00 1.45 C ATOM 589 C THR A 38 2.015 14.557 -2.505 1.00 34.33 C ATOM 590 O THR A 38 2.324 15.661 -2.963 1.00 43.31 O ATOM 591 CB THR A 38 3.742 14.718 -0.695 1.00 54.41 C ATOM 592 OG1 THR A 38 4.756 13.954 -1.358 1.00 0.03 O ATOM 593 CG2 THR A 38 3.958 14.615 0.803 1.00 35.15 C ATOM 0 H THR A 38 3.325 12.262 -1.298 1.00 41.22 H new ATOM 0 HA THR A 38 1.613 14.508 -0.444 1.00 1.45 H new ATOM 0 HB THR A 38 3.777 15.771 -0.974 1.00 54.41 H new ATOM 0 HG1 THR A 38 4.635 14.022 -2.328 1.00 0.03 H new ATOM 0 HG21 THR A 38 4.926 15.044 1.061 1.00 35.15 H new ATOM 0 HG22 THR A 38 3.169 15.159 1.323 1.00 35.15 H new ATOM 0 HG23 THR A 38 3.934 13.567 1.103 1.00 35.15 H new ATOM 601 N GLY A 39 1.284 13.670 -3.149 1.00 74.44 N ATOM 602 CA GLY A 39 0.845 13.879 -4.514 1.00 71.53 C ATOM 603 C GLY A 39 1.885 13.685 -5.607 1.00 10.51 C ATOM 604 O GLY A 39 1.513 13.459 -6.755 1.00 1.44 O ATOM 0 H GLY A 39 0.978 12.786 -2.742 1.00 74.44 H new ATOM 0 HA2 GLY A 39 0.015 13.201 -4.711 1.00 71.53 H new ATOM 0 HA3 GLY A 39 0.454 14.893 -4.593 1.00 71.53 H new ATOM 608 N GLN A 40 3.157 13.785 -5.309 1.00 55.12 N ATOM 609 CA GLN A 40 4.172 13.664 -6.324 1.00 62.23 C ATOM 610 C GLN A 40 5.276 12.797 -5.756 1.00 61.32 C ATOM 611 O GLN A 40 5.524 12.875 -4.549 1.00 43.34 O ATOM 612 CB GLN A 40 4.693 15.096 -6.674 1.00 62.23 C ATOM 613 CG GLN A 40 5.793 15.199 -7.753 1.00 14.40 C ATOM 614 CD GLN A 40 7.195 14.831 -7.265 1.00 42.11 C ATOM 615 OE1 GLN A 40 7.537 15.018 -6.097 1.00 21.03 O ATOM 616 NE2 GLN A 40 8.005 14.297 -8.137 1.00 40.33 N ATOM 0 H GLN A 40 3.514 13.950 -4.368 1.00 55.12 H new ATOM 0 HA GLN A 40 3.790 13.208 -7.237 1.00 62.23 H new ATOM 0 HB2 GLN A 40 3.843 15.695 -6.999 1.00 62.23 H new ATOM 0 HB3 GLN A 40 5.073 15.551 -5.759 1.00 62.23 H new ATOM 0 HG2 GLN A 40 5.529 14.548 -8.586 1.00 14.40 H new ATOM 0 HG3 GLN A 40 5.812 16.218 -8.139 1.00 14.40 H new ATOM 0 HE21 GLN A 40 7.696 14.153 -9.098 1.00 40.33 H new ATOM 0 HE22 GLN A 40 8.947 14.023 -7.857 1.00 40.33 H new ATOM 625 N GLY A 41 5.919 11.968 -6.564 1.00 31.54 N ATOM 626 CA GLY A 41 7.098 11.320 -6.057 1.00 62.31 C ATOM 627 C GLY A 41 6.903 10.014 -5.342 1.00 31.31 C ATOM 628 O GLY A 41 7.560 9.781 -4.342 1.00 10.45 O ATOM 0 H GLY A 41 5.656 11.742 -7.523 1.00 31.54 H new ATOM 0 HA2 GLY A 41 7.778 11.151 -6.892 1.00 62.31 H new ATOM 0 HA3 GLY A 41 7.597 12.009 -5.375 1.00 62.31 H new ATOM 632 N GLY A 42 6.065 9.134 -5.824 1.00 51.13 N ATOM 633 CA GLY A 42 5.797 7.930 -5.108 1.00 14.13 C ATOM 634 C GLY A 42 6.243 6.677 -5.816 1.00 62.13 C ATOM 635 O GLY A 42 7.122 6.689 -6.689 1.00 74.32 O ATOM 0 H GLY A 42 5.562 9.234 -6.706 1.00 51.13 H new ATOM 0 HA2 GLY A 42 6.290 7.980 -4.137 1.00 14.13 H new ATOM 0 HA3 GLY A 42 4.726 7.865 -4.918 1.00 14.13 H new ATOM 639 N ASN A 43 5.570 5.627 -5.476 1.00 44.52 N ATOM 640 CA ASN A 43 5.891 4.285 -5.902 1.00 23.13 C ATOM 641 C ASN A 43 4.552 3.622 -6.120 1.00 60.22 C ATOM 642 O ASN A 43 3.503 4.197 -5.778 1.00 45.40 O ATOM 643 CB ASN A 43 6.664 3.583 -4.768 1.00 23.15 C ATOM 644 CG ASN A 43 5.770 3.038 -3.664 1.00 50.03 C ATOM 645 OD1 ASN A 43 5.474 1.870 -3.654 1.00 62.33 O ATOM 646 ND2 ASN A 43 5.296 3.890 -2.766 1.00 14.23 N ATOM 0 H ASN A 43 4.749 5.671 -4.872 1.00 44.52 H new ATOM 0 HA ASN A 43 6.507 4.250 -6.801 1.00 23.13 H new ATOM 0 HB2 ASN A 43 7.246 2.763 -5.190 1.00 23.15 H new ATOM 0 HB3 ASN A 43 7.374 4.287 -4.334 1.00 23.15 H new ATOM 0 HD21 ASN A 43 4.661 3.563 -2.038 1.00 14.23 H new ATOM 0 HD22 ASN A 43 5.567 4.873 -2.803 1.00 14.23 H new ATOM 653 N GLU A 44 4.590 2.447 -6.739 1.00 24.10 N ATOM 654 CA GLU A 44 3.409 1.719 -7.153 1.00 4.14 C ATOM 655 C GLU A 44 2.551 1.232 -5.990 1.00 13.21 C ATOM 656 O GLU A 44 1.337 1.090 -6.154 1.00 1.13 O ATOM 657 CB GLU A 44 3.803 0.563 -8.084 1.00 65.00 C ATOM 658 CG GLU A 44 4.617 -0.538 -7.434 1.00 21.14 C ATOM 659 CD GLU A 44 5.334 -1.381 -8.446 1.00 30.23 C ATOM 660 OE1 GLU A 44 4.700 -1.901 -9.386 1.00 61.41 O ATOM 661 OE2 GLU A 44 6.554 -1.523 -8.327 1.00 13.14 O ATOM 0 H GLU A 44 5.462 1.970 -6.969 1.00 24.10 H new ATOM 0 HA GLU A 44 2.780 2.422 -7.699 1.00 4.14 H new ATOM 0 HB2 GLU A 44 2.895 0.125 -8.499 1.00 65.00 H new ATOM 0 HB3 GLU A 44 4.372 0.969 -8.920 1.00 65.00 H new ATOM 0 HG2 GLU A 44 5.343 -0.097 -6.751 1.00 21.14 H new ATOM 0 HG3 GLU A 44 3.960 -1.170 -6.837 1.00 21.14 H new ATOM 668 N ASN A 45 3.178 0.878 -4.856 1.00 70.00 N ATOM 669 CA ASN A 45 2.493 0.495 -3.611 1.00 54.04 C ATOM 670 C ASN A 45 1.753 1.725 -3.038 1.00 54.11 C ATOM 671 O ASN A 45 2.215 2.427 -2.124 1.00 21.14 O ATOM 672 CB ASN A 45 3.518 -0.118 -2.603 1.00 55.11 C ATOM 673 CG ASN A 45 2.975 -0.467 -1.212 1.00 33.14 C ATOM 674 OD1 ASN A 45 1.803 -0.759 -1.020 1.00 31.21 O ATOM 675 ND2 ASN A 45 3.860 -0.482 -0.236 1.00 5.24 N ATOM 0 H ASN A 45 4.195 0.850 -4.778 1.00 70.00 H new ATOM 0 HA ASN A 45 1.747 -0.275 -3.808 1.00 54.04 H new ATOM 0 HB2 ASN A 45 3.934 -1.023 -3.045 1.00 55.11 H new ATOM 0 HB3 ASN A 45 4.342 0.585 -2.482 1.00 55.11 H new ATOM 0 HD21 ASN A 45 3.574 -0.742 0.708 1.00 5.24 H new ATOM 0 HD22 ASN A 45 4.831 -0.234 -0.424 1.00 5.24 H new ATOM 682 N ASN A 46 0.647 1.968 -3.677 1.00 34.02 N ATOM 683 CA ASN A 46 -0.189 3.111 -3.372 1.00 12.21 C ATOM 684 C ASN A 46 -1.642 2.760 -3.532 1.00 13.11 C ATOM 685 O ASN A 46 -2.197 2.841 -4.645 1.00 23.43 O ATOM 686 CB ASN A 46 0.227 4.323 -4.239 1.00 74.43 C ATOM 687 CG ASN A 46 -0.633 5.568 -4.047 1.00 2.11 C ATOM 688 OD1 ASN A 46 -1.254 5.774 -3.005 1.00 41.41 O ATOM 689 ND2 ASN A 46 -0.632 6.429 -5.039 1.00 35.22 N ATOM 0 H ASN A 46 0.290 1.380 -4.430 1.00 34.02 H new ATOM 0 HA ASN A 46 -0.046 3.395 -2.329 1.00 12.21 H new ATOM 0 HB2 ASN A 46 1.263 4.575 -4.014 1.00 74.43 H new ATOM 0 HB3 ASN A 46 0.191 4.031 -5.289 1.00 74.43 H new ATOM 0 HD21 ASN A 46 -1.157 7.300 -4.959 1.00 35.22 H new ATOM 0 HD22 ASN A 46 -0.106 6.227 -5.889 1.00 35.22 H new ATOM 696 N PHE A 47 -2.268 2.370 -2.480 1.00 63.14 N ATOM 697 CA PHE A 47 -3.634 1.960 -2.551 1.00 32.03 C ATOM 698 C PHE A 47 -4.516 3.104 -2.113 1.00 53.51 C ATOM 699 O PHE A 47 -4.169 3.873 -1.211 1.00 10.45 O ATOM 700 CB PHE A 47 -3.855 0.725 -1.676 1.00 10.42 C ATOM 701 CG PHE A 47 -2.921 -0.393 -2.010 1.00 72.22 C ATOM 702 CD1 PHE A 47 -3.024 -1.067 -3.208 1.00 74.24 C ATOM 703 CD2 PHE A 47 -1.919 -0.755 -1.128 1.00 54.53 C ATOM 704 CE1 PHE A 47 -2.147 -2.079 -3.521 1.00 24.24 C ATOM 705 CE2 PHE A 47 -1.043 -1.770 -1.434 1.00 62.42 C ATOM 706 CZ PHE A 47 -1.154 -2.432 -2.632 1.00 42.24 C ATOM 0 H PHE A 47 -1.855 2.324 -1.548 1.00 63.14 H new ATOM 0 HA PHE A 47 -3.890 1.693 -3.576 1.00 32.03 H new ATOM 0 HB2 PHE A 47 -3.727 0.999 -0.629 1.00 10.42 H new ATOM 0 HB3 PHE A 47 -4.883 0.381 -1.792 1.00 10.42 H new ATOM 0 HD1 PHE A 47 -3.801 -0.798 -3.908 1.00 74.24 H new ATOM 0 HD2 PHE A 47 -1.823 -0.234 -0.187 1.00 54.53 H new ATOM 0 HE1 PHE A 47 -2.236 -2.598 -4.464 1.00 24.24 H new ATOM 0 HE2 PHE A 47 -0.269 -2.046 -0.733 1.00 62.42 H new ATOM 0 HZ PHE A 47 -0.465 -3.227 -2.877 1.00 42.24 H new ATOM 716 N ARG A 48 -5.596 3.270 -2.804 1.00 54.22 N ATOM 717 CA ARG A 48 -6.581 4.261 -2.484 1.00 72.01 C ATOM 718 C ARG A 48 -7.747 3.631 -1.724 1.00 72.00 C ATOM 719 O ARG A 48 -8.522 4.314 -1.059 1.00 11.22 O ATOM 720 CB ARG A 48 -7.049 4.977 -3.778 1.00 43.12 C ATOM 721 CG ARG A 48 -8.188 5.975 -3.590 1.00 53.23 C ATOM 722 CD ARG A 48 -8.297 6.955 -4.752 1.00 1.34 C ATOM 723 NE ARG A 48 -8.376 6.306 -6.069 1.00 21.10 N ATOM 724 CZ ARG A 48 -8.254 6.956 -7.248 1.00 62.52 C ATOM 725 NH1 ARG A 48 -8.214 8.294 -7.279 1.00 22.32 N ATOM 726 NH2 ARG A 48 -8.212 6.266 -8.390 1.00 20.32 N ATOM 0 H ARG A 48 -5.827 2.710 -3.625 1.00 54.22 H new ATOM 0 HA ARG A 48 -6.139 5.012 -1.829 1.00 72.01 H new ATOM 0 HB2 ARG A 48 -6.197 5.499 -4.214 1.00 43.12 H new ATOM 0 HB3 ARG A 48 -7.363 4.222 -4.499 1.00 43.12 H new ATOM 0 HG2 ARG A 48 -9.128 5.434 -3.485 1.00 53.23 H new ATOM 0 HG3 ARG A 48 -8.034 6.529 -2.664 1.00 53.23 H new ATOM 0 HD2 ARG A 48 -9.181 7.576 -4.610 1.00 1.34 H new ATOM 0 HD3 ARG A 48 -7.434 7.621 -4.736 1.00 1.34 H new ATOM 0 HE ARG A 48 -8.533 5.299 -6.095 1.00 21.10 H new ATOM 0 HH11 ARG A 48 -8.276 8.826 -6.411 1.00 22.32 H new ATOM 0 HH12 ARG A 48 -8.122 8.781 -8.171 1.00 22.32 H new ATOM 0 HH21 ARG A 48 -8.272 5.248 -8.373 1.00 20.32 H new ATOM 0 HH22 ARG A 48 -8.120 6.757 -9.279 1.00 20.32 H new ATOM 740 N ARG A 49 -7.817 2.318 -1.766 1.00 63.44 N ATOM 741 CA ARG A 49 -8.896 1.611 -1.118 1.00 2.43 C ATOM 742 C ARG A 49 -8.332 0.400 -0.373 1.00 43.31 C ATOM 743 O ARG A 49 -7.452 -0.316 -0.863 1.00 55.51 O ATOM 744 CB ARG A 49 -9.909 1.195 -2.199 1.00 11.24 C ATOM 745 CG ARG A 49 -11.080 0.342 -1.737 1.00 70.30 C ATOM 746 CD ARG A 49 -12.089 0.166 -2.862 1.00 63.11 C ATOM 747 NE ARG A 49 -12.700 1.455 -3.231 1.00 21.01 N ATOM 748 CZ ARG A 49 -12.990 1.866 -4.479 1.00 64.10 C ATOM 749 NH1 ARG A 49 -12.766 1.086 -5.531 1.00 71.00 N ATOM 750 NH2 ARG A 49 -13.507 3.065 -4.657 1.00 64.45 N ATOM 0 H ARG A 49 -7.140 1.721 -2.241 1.00 63.44 H new ATOM 0 HA ARG A 49 -9.400 2.242 -0.386 1.00 2.43 H new ATOM 0 HB2 ARG A 49 -10.306 2.099 -2.661 1.00 11.24 H new ATOM 0 HB3 ARG A 49 -9.374 0.649 -2.976 1.00 11.24 H new ATOM 0 HG2 ARG A 49 -10.720 -0.633 -1.408 1.00 70.30 H new ATOM 0 HG3 ARG A 49 -11.562 0.810 -0.879 1.00 70.30 H new ATOM 0 HD2 ARG A 49 -11.597 -0.269 -3.732 1.00 63.11 H new ATOM 0 HD3 ARG A 49 -12.866 -0.533 -2.552 1.00 63.11 H new ATOM 0 HE ARG A 49 -12.924 2.095 -2.469 1.00 21.01 H new ATOM 0 HH11 ARG A 49 -12.367 0.156 -5.401 1.00 71.00 H new ATOM 0 HH12 ARG A 49 -12.993 1.417 -6.469 1.00 71.00 H new ATOM 0 HH21 ARG A 49 -13.683 3.669 -3.854 1.00 64.45 H new ATOM 0 HH22 ARG A 49 -13.732 3.389 -5.598 1.00 64.45 H new ATOM 764 N THR A 50 -8.826 0.238 0.851 1.00 23.45 N ATOM 765 CA THR A 50 -8.383 -0.754 1.816 1.00 53.32 C ATOM 766 C THR A 50 -8.510 -2.193 1.277 1.00 70.23 C ATOM 767 O THR A 50 -7.581 -2.992 1.424 1.00 65.22 O ATOM 768 CB THR A 50 -9.196 -0.592 3.125 1.00 22.13 C ATOM 769 OG1 THR A 50 -9.208 0.808 3.502 1.00 54.31 O ATOM 770 CG2 THR A 50 -8.580 -1.406 4.256 1.00 61.24 C ATOM 0 H THR A 50 -9.580 0.823 1.210 1.00 23.45 H new ATOM 0 HA THR A 50 -7.324 -0.584 2.012 1.00 53.32 H new ATOM 0 HB THR A 50 -10.210 -0.952 2.951 1.00 22.13 H new ATOM 0 HG1 THR A 50 -9.722 0.920 4.329 1.00 54.31 H new ATOM 0 HG21 THR A 50 -9.170 -1.274 5.163 1.00 61.24 H new ATOM 0 HG22 THR A 50 -8.568 -2.461 3.981 1.00 61.24 H new ATOM 0 HG23 THR A 50 -7.560 -1.067 4.435 1.00 61.24 H new ATOM 778 N TYR A 51 -9.652 -2.505 0.653 1.00 24.55 N ATOM 779 CA TYR A 51 -9.892 -3.823 0.031 1.00 51.11 C ATOM 780 C TYR A 51 -8.860 -4.072 -1.078 1.00 45.31 C ATOM 781 O TYR A 51 -8.415 -5.172 -1.271 1.00 31.35 O ATOM 782 CB TYR A 51 -11.326 -3.865 -0.541 1.00 12.41 C ATOM 783 CG TYR A 51 -11.679 -5.125 -1.317 1.00 54.52 C ATOM 784 CD1 TYR A 51 -12.071 -6.285 -0.665 1.00 34.33 C ATOM 785 CD2 TYR A 51 -11.627 -5.144 -2.707 1.00 10.40 C ATOM 786 CE1 TYR A 51 -12.398 -7.426 -1.376 1.00 25.14 C ATOM 787 CE2 TYR A 51 -11.951 -6.277 -3.422 1.00 50.15 C ATOM 788 CZ TYR A 51 -12.334 -7.415 -2.754 1.00 3.21 C ATOM 789 OH TYR A 51 -12.661 -8.550 -3.470 1.00 51.43 O ATOM 0 H TYR A 51 -10.435 -1.858 0.562 1.00 24.55 H new ATOM 0 HA TYR A 51 -9.787 -4.607 0.781 1.00 51.11 H new ATOM 0 HB2 TYR A 51 -12.032 -3.756 0.283 1.00 12.41 H new ATOM 0 HB3 TYR A 51 -11.464 -3.004 -1.195 1.00 12.41 H new ATOM 0 HD1 TYR A 51 -12.122 -6.298 0.414 1.00 34.33 H new ATOM 0 HD2 TYR A 51 -11.326 -4.252 -3.237 1.00 10.40 H new ATOM 0 HE1 TYR A 51 -12.702 -8.321 -0.854 1.00 25.14 H new ATOM 0 HE2 TYR A 51 -11.904 -6.270 -4.501 1.00 50.15 H new ATOM 0 HH TYR A 51 -12.564 -8.371 -4.429 1.00 51.43 H new ATOM 799 N ASP A 52 -8.555 -3.012 -1.772 1.00 74.01 N ATOM 800 CA ASP A 52 -7.529 -3.166 -2.839 1.00 45.32 C ATOM 801 C ASP A 52 -6.195 -3.655 -2.271 1.00 64.21 C ATOM 802 O ASP A 52 -5.567 -4.546 -2.830 1.00 42.12 O ATOM 803 CB ASP A 52 -7.339 -1.912 -3.684 1.00 24.23 C ATOM 804 CG ASP A 52 -8.439 -1.725 -4.689 1.00 33.21 C ATOM 805 OD1 ASP A 52 -9.448 -1.082 -4.374 1.00 20.21 O ATOM 806 OD2 ASP A 52 -8.313 -2.212 -5.820 1.00 3.53 O ATOM 0 H ASP A 52 -8.953 -2.080 -1.655 1.00 74.01 H new ATOM 0 HA ASP A 52 -7.916 -3.931 -3.512 1.00 45.32 H new ATOM 0 HB2 ASP A 52 -7.296 -1.040 -3.031 1.00 24.23 H new ATOM 0 HB3 ASP A 52 -6.382 -1.969 -4.203 1.00 24.23 H new ATOM 811 N CYS A 53 -5.804 -3.082 -1.149 1.00 53.11 N ATOM 812 CA CYS A 53 -4.584 -3.549 -0.464 1.00 45.35 C ATOM 813 C CYS A 53 -4.748 -5.038 -0.031 1.00 22.13 C ATOM 814 O CYS A 53 -3.923 -5.920 -0.346 1.00 34.13 O ATOM 815 CB CYS A 53 -4.273 -2.668 0.764 1.00 44.23 C ATOM 816 SG CYS A 53 -2.694 -3.067 1.598 1.00 31.23 S ATOM 0 H CYS A 53 -6.290 -2.311 -0.691 1.00 53.11 H new ATOM 0 HA CYS A 53 -3.749 -3.472 -1.160 1.00 45.35 H new ATOM 0 HB2 CYS A 53 -4.251 -1.624 0.451 1.00 44.23 H new ATOM 0 HB3 CYS A 53 -5.086 -2.768 1.483 1.00 44.23 H new ATOM 821 N GLN A 54 -5.870 -5.257 0.663 1.00 62.23 N ATOM 822 CA GLN A 54 -6.295 -6.565 1.192 1.00 73.24 C ATOM 823 C GLN A 54 -6.270 -7.652 0.105 1.00 44.42 C ATOM 824 O GLN A 54 -5.652 -8.702 0.258 1.00 31.44 O ATOM 825 CB GLN A 54 -7.690 -6.475 1.823 1.00 52.31 C ATOM 826 CG GLN A 54 -8.185 -7.778 2.437 1.00 40.03 C ATOM 827 CD GLN A 54 -9.587 -7.666 2.993 1.00 12.12 C ATOM 828 OE1 GLN A 54 -9.780 -7.322 4.158 1.00 53.21 O ATOM 829 NE2 GLN A 54 -10.573 -7.991 2.190 1.00 14.44 N ATOM 0 H GLN A 54 -6.529 -4.510 0.880 1.00 62.23 H new ATOM 0 HA GLN A 54 -5.581 -6.848 1.965 1.00 73.24 H new ATOM 0 HB2 GLN A 54 -7.678 -5.705 2.594 1.00 52.31 H new ATOM 0 HB3 GLN A 54 -8.400 -6.153 1.062 1.00 52.31 H new ATOM 0 HG2 GLN A 54 -8.160 -8.563 1.682 1.00 40.03 H new ATOM 0 HG3 GLN A 54 -7.506 -8.080 3.234 1.00 40.03 H new ATOM 0 HE21 GLN A 54 -10.377 -8.272 1.229 1.00 14.44 H new ATOM 0 HE22 GLN A 54 -11.535 -7.963 2.527 1.00 14.44 H new ATOM 838 N ARG A 55 -6.920 -7.348 -0.990 1.00 42.00 N ATOM 839 CA ARG A 55 -7.061 -8.230 -2.130 1.00 73.41 C ATOM 840 C ARG A 55 -5.694 -8.483 -2.739 1.00 41.13 C ATOM 841 O ARG A 55 -5.344 -9.660 -2.862 1.00 31.55 O ATOM 842 CB ARG A 55 -7.995 -7.589 -3.147 1.00 10.54 C ATOM 843 CG ARG A 55 -8.209 -8.369 -4.414 1.00 14.14 C ATOM 844 CD ARG A 55 -9.073 -7.572 -5.363 1.00 3.13 C ATOM 845 NE ARG A 55 -9.320 -8.275 -6.615 1.00 60.54 N ATOM 846 CZ ARG A 55 -10.154 -7.862 -7.563 1.00 55.03 C ATOM 847 NH1 ARG A 55 -10.735 -6.666 -7.470 1.00 54.53 N ATOM 848 NH2 ARG A 55 -10.359 -8.613 -8.634 1.00 2.41 N ATOM 0 H ARG A 55 -7.383 -6.449 -1.121 1.00 42.00 H new ATOM 0 HA ARG A 55 -7.486 -9.184 -1.818 1.00 73.41 H new ATOM 0 HB2 ARG A 55 -8.963 -7.427 -2.673 1.00 10.54 H new ATOM 0 HB3 ARG A 55 -7.600 -6.607 -3.408 1.00 10.54 H new ATOM 0 HG2 ARG A 55 -7.250 -8.593 -4.881 1.00 14.14 H new ATOM 0 HG3 ARG A 55 -8.684 -9.324 -4.189 1.00 14.14 H new ATOM 0 HD2 ARG A 55 -10.025 -7.348 -4.882 1.00 3.13 H new ATOM 0 HD3 ARG A 55 -8.590 -6.618 -5.575 1.00 3.13 H new ATOM 0 HE ARG A 55 -8.816 -9.147 -6.775 1.00 60.54 H new ATOM 0 HH11 ARG A 55 -10.540 -6.065 -6.669 1.00 54.53 H new ATOM 0 HH12 ARG A 55 -11.375 -6.352 -8.200 1.00 54.53 H new ATOM 0 HH21 ARG A 55 -9.877 -9.507 -8.730 1.00 2.41 H new ATOM 0 HH22 ARG A 55 -10.999 -8.298 -9.363 1.00 2.41 H new ATOM 862 N THR A 56 -4.887 -7.520 -3.092 1.00 64.40 N ATOM 863 CA THR A 56 -3.666 -7.809 -3.784 1.00 44.53 C ATOM 864 C THR A 56 -2.585 -8.466 -2.916 1.00 23.31 C ATOM 865 O THR A 56 -2.014 -9.486 -3.336 1.00 62.32 O ATOM 866 CB THR A 56 -3.098 -6.550 -4.536 1.00 60.23 C ATOM 867 OG1 THR A 56 -1.940 -6.881 -5.311 1.00 44.44 O ATOM 868 CG2 THR A 56 -2.715 -5.455 -3.566 1.00 34.44 C ATOM 0 H THR A 56 -5.055 -6.530 -2.911 1.00 64.40 H new ATOM 0 HA THR A 56 -3.944 -8.556 -4.527 1.00 44.53 H new ATOM 0 HB THR A 56 -3.894 -6.201 -5.193 1.00 60.23 H new ATOM 0 HG1 THR A 56 -1.611 -6.078 -5.767 1.00 44.44 H new ATOM 0 HG21 THR A 56 -2.326 -4.599 -4.118 1.00 34.44 H new ATOM 0 HG22 THR A 56 -3.593 -5.151 -2.996 1.00 34.44 H new ATOM 0 HG23 THR A 56 -1.950 -5.825 -2.884 1.00 34.44 H new ATOM 876 N CYS A 57 -2.318 -8.001 -1.714 1.00 65.21 N ATOM 877 CA CYS A 57 -1.186 -8.491 -0.993 1.00 62.23 C ATOM 878 C CYS A 57 -1.484 -9.589 0.046 1.00 1.13 C ATOM 879 O CYS A 57 -0.590 -10.348 0.447 1.00 72.51 O ATOM 880 CB CYS A 57 -0.380 -7.356 -0.413 1.00 75.10 C ATOM 881 SG CYS A 57 1.221 -7.885 0.218 1.00 33.10 S ATOM 0 H CYS A 57 -2.868 -7.293 -1.229 1.00 65.21 H new ATOM 0 HA CYS A 57 -0.579 -9.006 -1.738 1.00 62.23 H new ATOM 0 HB2 CYS A 57 -0.230 -6.595 -1.179 1.00 75.10 H new ATOM 0 HB3 CYS A 57 -0.946 -6.889 0.393 1.00 75.10 H new ATOM 886 N LEU A 58 -2.734 -9.718 0.446 1.00 34.34 N ATOM 887 CA LEU A 58 -3.058 -10.613 1.553 1.00 74.43 C ATOM 888 C LEU A 58 -3.615 -11.931 1.079 1.00 22.33 C ATOM 889 O LEU A 58 -3.520 -12.936 1.794 1.00 72.21 O ATOM 890 CB LEU A 58 -4.034 -9.932 2.519 1.00 25.12 C ATOM 891 CG LEU A 58 -4.413 -10.708 3.779 1.00 62.21 C ATOM 892 CD1 LEU A 58 -3.214 -10.875 4.703 1.00 33.22 C ATOM 893 CD2 LEU A 58 -5.557 -10.023 4.489 1.00 73.12 C ATOM 0 H LEU A 58 -3.530 -9.229 0.036 1.00 34.34 H new ATOM 0 HA LEU A 58 -2.128 -10.830 2.078 1.00 74.43 H new ATOM 0 HB2 LEU A 58 -3.600 -8.980 2.825 1.00 25.12 H new ATOM 0 HB3 LEU A 58 -4.949 -9.705 1.972 1.00 25.12 H new ATOM 0 HG LEU A 58 -4.739 -11.706 3.484 1.00 62.21 H new ATOM 0 HD11 LEU A 58 -3.514 -11.431 5.591 1.00 33.22 H new ATOM 0 HD12 LEU A 58 -2.427 -11.420 4.182 1.00 33.22 H new ATOM 0 HD13 LEU A 58 -2.842 -9.894 4.998 1.00 33.22 H new ATOM 0 HD21 LEU A 58 -5.818 -10.586 5.385 1.00 73.12 H new ATOM 0 HD22 LEU A 58 -5.259 -9.013 4.769 1.00 73.12 H new ATOM 0 HD23 LEU A 58 -6.421 -9.976 3.826 1.00 73.12 H new ATOM 905 N TYR A 59 -4.157 -11.976 -0.105 1.00 72.41 N ATOM 906 CA TYR A 59 -4.645 -13.229 -0.612 1.00 42.34 C ATOM 907 C TYR A 59 -3.532 -13.991 -1.277 1.00 13.22 C ATOM 908 O TYR A 59 -3.304 -13.943 -2.491 1.00 3.22 O ATOM 909 CB TYR A 59 -5.906 -13.086 -1.441 1.00 73.50 C ATOM 910 CG TYR A 59 -7.042 -12.575 -0.593 1.00 25.43 C ATOM 911 CD1 TYR A 59 -7.679 -13.411 0.320 1.00 1.30 C ATOM 912 CD2 TYR A 59 -7.445 -11.262 -0.667 1.00 40.50 C ATOM 913 CE1 TYR A 59 -8.686 -12.936 1.131 1.00 51.23 C ATOM 914 CE2 TYR A 59 -8.452 -10.782 0.133 1.00 15.03 C ATOM 915 CZ TYR A 59 -9.067 -11.619 1.031 1.00 5.41 C ATOM 916 OH TYR A 59 -10.077 -11.128 1.833 1.00 34.54 O ATOM 0 H TYR A 59 -4.271 -11.177 -0.728 1.00 72.41 H new ATOM 0 HA TYR A 59 -4.973 -13.838 0.231 1.00 42.34 H new ATOM 0 HB2 TYR A 59 -5.727 -12.401 -2.270 1.00 73.50 H new ATOM 0 HB3 TYR A 59 -6.174 -14.049 -1.875 1.00 73.50 H new ATOM 0 HD1 TYR A 59 -7.380 -14.446 0.393 1.00 1.30 H new ATOM 0 HD2 TYR A 59 -6.961 -10.597 -1.367 1.00 40.50 H new ATOM 0 HE1 TYR A 59 -9.171 -13.592 1.839 1.00 51.23 H new ATOM 0 HE2 TYR A 59 -8.759 -9.750 0.056 1.00 15.03 H new ATOM 0 HH TYR A 59 -10.089 -11.619 2.681 1.00 34.54 H new ATOM 926 N THR A 60 -2.837 -14.655 -0.419 1.00 31.04 N ATOM 927 CA THR A 60 -1.710 -15.449 -0.683 1.00 44.24 C ATOM 928 C THR A 60 -1.773 -16.638 0.282 1.00 5.40 C ATOM 929 O THR A 60 -1.612 -16.450 1.505 1.00 41.53 O ATOM 930 CB THR A 60 -0.385 -14.586 -0.530 1.00 62.53 C ATOM 931 OG1 THR A 60 0.808 -15.374 -0.674 1.00 51.12 O ATOM 932 CG2 THR A 60 -0.337 -13.799 0.780 1.00 51.33 C ATOM 933 OXT THR A 60 -2.054 -17.760 -0.164 1.00 0.00 O ATOM 0 H THR A 60 -3.074 -14.648 0.573 1.00 31.04 H new ATOM 0 HA THR A 60 -1.699 -15.822 -1.707 1.00 44.24 H new ATOM 0 HB THR A 60 -0.419 -13.869 -1.350 1.00 62.53 H new ATOM 0 HG1 THR A 60 0.769 -15.877 -1.514 1.00 51.12 H new ATOM 0 HG21 THR A 60 0.591 -13.229 0.828 1.00 51.33 H new ATOM 0 HG22 THR A 60 -1.185 -13.116 0.825 1.00 51.33 H new ATOM 0 HG23 THR A 60 -0.382 -14.490 1.622 1.00 51.33 H new TER 941 THR A 60