USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 645 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 10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 75 ASN : amide:sc= -0.927 K(o=-0.93,f=-2) USER MOD Set 2.1: A 23 HIS : no HD1:sc= -0.36 K(o=0.65,f=-0.6) USER MOD Set 2.2: A 64 GLN : amide:sc= 1.01 K(o=0.65,f=-2.1) USER MOD Set 3.1: A 22 ASN : amide:sc= 0.766 K(o=1.6,f=-1.9) USER MOD Set 3.2: A 25 LYS NZ :NH3+ -177:sc= 0.877 (180deg=0) USER MOD Set 4.1: A 16 THR OG1 : rot 180:sc= 0.61 USER MOD Set 4.2: A 70 LYS NZ :NH3+ -139:sc= 1.97 (180deg=-0.525) USER MOD Single : A 21 GLN : amide:sc= -0.13 K(o=-0.13,f=-0.97) USER MOD Single : A 26 ASN : amide:sc= -0.0113 K(o=-0.011,f=-0.61) USER MOD Single : A 27 SER OG : rot 35:sc= 1.13 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0.102 X(o=0.1,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -1.38 X(o=-1.4,f=-1.1) USER MOD Single : A 58 MET CE :methyl 159:sc= 0 (180deg=-0.559) USER MOD Single : A 65 HIS : no HD1:sc= 0.0592 K(o=0.059,f=-6.2!) USER MOD Single : A 67 THR OG1 : rot -73:sc= 0.241 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ARG A 3 -12.874 7.429 0.911 1.00 63.43 N ATOM 23 CA ARG A 3 -11.492 7.253 0.467 1.00 42.44 C ATOM 24 C ARG A 3 -10.627 6.927 1.671 1.00 12.41 C ATOM 25 O ARG A 3 -10.812 7.503 2.746 1.00 74.02 O ATOM 26 CB ARG A 3 -11.065 8.531 -0.279 1.00 73.15 C ATOM 27 CG ARG A 3 -10.302 8.308 -1.590 1.00 51.15 C ATOM 28 CD ARG A 3 -8.782 8.145 -1.474 1.00 34.14 C ATOM 29 NE ARG A 3 -8.133 8.714 -2.673 1.00 20.10 N ATOM 30 CZ ARG A 3 -7.772 9.994 -2.845 1.00 41.13 C ATOM 31 NH1 ARG A 3 -7.804 10.865 -1.843 1.00 45.44 N ATOM 32 NH2 ARG A 3 -7.370 10.405 -4.036 1.00 24.52 N ATOM 0 HA ARG A 3 -11.381 6.420 -0.227 1.00 42.44 H new ATOM 0 HB2 ARG A 3 -11.957 9.120 -0.494 1.00 73.15 H new ATOM 0 HB3 ARG A 3 -10.441 9.128 0.387 1.00 73.15 H new ATOM 0 HG2 ARG A 3 -10.705 7.418 -2.073 1.00 51.15 H new ATOM 0 HG3 ARG A 3 -10.506 9.150 -2.252 1.00 51.15 H new ATOM 0 HD2 ARG A 3 -8.419 8.648 -0.578 1.00 34.14 H new ATOM 0 HD3 ARG A 3 -8.525 7.090 -1.374 1.00 34.14 H new ATOM 0 HE ARG A 3 -7.941 8.073 -3.443 1.00 20.10 H new ATOM 0 HH11 ARG A 3 -8.108 10.566 -0.917 1.00 45.44 H new ATOM 0 HH12 ARG A 3 -7.524 11.833 -2.000 1.00 45.44 H new ATOM 0 HH21 ARG A 3 -7.336 9.750 -4.817 1.00 24.52 H new ATOM 0 HH22 ARG A 3 -7.094 11.377 -4.174 1.00 24.52 H new ATOM 46 N PHE A 4 -9.718 5.976 1.504 1.00 65.32 N ATOM 47 CA PHE A 4 -8.782 5.509 2.515 1.00 1.53 C ATOM 48 C PHE A 4 -7.444 5.309 1.816 1.00 25.14 C ATOM 49 O PHE A 4 -7.380 5.256 0.579 1.00 43.22 O ATOM 50 CB PHE A 4 -9.284 4.226 3.201 1.00 5.21 C ATOM 51 CG PHE A 4 -10.557 4.369 4.034 1.00 74.45 C ATOM 52 CD1 PHE A 4 -11.822 4.452 3.417 1.00 12.33 C ATOM 53 CD2 PHE A 4 -10.489 4.416 5.439 1.00 1.43 C ATOM 54 CE1 PHE A 4 -12.986 4.641 4.180 1.00 53.20 C ATOM 55 CE2 PHE A 4 -11.655 4.578 6.209 1.00 41.11 C ATOM 56 CZ PHE A 4 -12.905 4.696 5.580 1.00 54.44 C ATOM 0 H PHE A 4 -9.609 5.486 0.616 1.00 65.32 H new ATOM 0 HA PHE A 4 -8.679 6.239 3.318 1.00 1.53 H new ATOM 0 HB2 PHE A 4 -9.458 3.471 2.434 1.00 5.21 H new ATOM 0 HB3 PHE A 4 -8.491 3.848 3.846 1.00 5.21 H new ATOM 0 HD1 PHE A 4 -11.897 4.369 2.343 1.00 12.33 H new ATOM 0 HD2 PHE A 4 -9.532 4.327 5.931 1.00 1.43 H new ATOM 0 HE1 PHE A 4 -13.943 4.744 3.690 1.00 53.20 H new ATOM 0 HE2 PHE A 4 -11.589 4.612 7.286 1.00 41.11 H new ATOM 0 HZ PHE A 4 -13.799 4.828 6.171 1.00 54.44 H new ATOM 66 N ILE A 5 -6.373 5.356 2.610 1.00 51.45 N ATOM 67 CA ILE A 5 -5.011 5.227 2.117 1.00 34.24 C ATOM 68 C ILE A 5 -4.213 4.301 3.028 1.00 11.22 C ATOM 69 O ILE A 5 -4.379 4.311 4.252 1.00 75.44 O ATOM 70 CB ILE A 5 -4.360 6.629 1.998 1.00 12.50 C ATOM 71 CG1 ILE A 5 -5.272 7.692 1.324 1.00 73.50 C ATOM 72 CG2 ILE A 5 -3.033 6.588 1.210 1.00 55.52 C ATOM 73 CD1 ILE A 5 -5.009 9.108 1.804 1.00 32.21 C ATOM 0 H ILE A 5 -6.433 5.486 3.620 1.00 51.45 H new ATOM 0 HA ILE A 5 -5.019 4.781 1.122 1.00 34.24 H new ATOM 0 HB ILE A 5 -4.184 6.924 3.033 1.00 12.50 H new ATOM 0 HG12 ILE A 5 -5.128 7.650 0.244 1.00 73.50 H new ATOM 0 HG13 ILE A 5 -6.315 7.439 1.517 1.00 73.50 H new ATOM 0 HG21 ILE A 5 -2.613 7.592 1.152 1.00 55.52 H new ATOM 0 HG22 ILE A 5 -2.329 5.929 1.718 1.00 55.52 H new ATOM 0 HG23 ILE A 5 -3.219 6.214 0.203 1.00 55.52 H new ATOM 0 HD11 ILE A 5 -5.681 9.797 1.292 1.00 32.21 H new ATOM 0 HD12 ILE A 5 -5.181 9.166 2.879 1.00 32.21 H new ATOM 0 HD13 ILE A 5 -3.976 9.380 1.587 1.00 32.21 H new ATOM 85 N VAL A 6 -3.292 3.573 2.412 1.00 30.44 N ATOM 86 CA VAL A 6 -2.370 2.625 2.997 1.00 30.20 C ATOM 87 C VAL A 6 -0.994 3.294 2.988 1.00 24.55 C ATOM 88 O VAL A 6 -0.505 3.724 1.935 1.00 1.34 O ATOM 89 CB VAL A 6 -2.386 1.335 2.147 1.00 63.35 C ATOM 90 CG1 VAL A 6 -1.316 0.300 2.523 1.00 11.43 C ATOM 91 CG2 VAL A 6 -3.760 0.657 2.182 1.00 13.35 C ATOM 0 H VAL A 6 -3.165 3.641 1.402 1.00 30.44 H new ATOM 0 HA VAL A 6 -2.637 2.351 4.018 1.00 30.20 H new ATOM 0 HB VAL A 6 -2.153 1.682 1.140 1.00 63.35 H new ATOM 0 HG11 VAL A 6 -1.406 -0.570 1.872 1.00 11.43 H new ATOM 0 HG12 VAL A 6 -0.326 0.741 2.404 1.00 11.43 H new ATOM 0 HG13 VAL A 6 -1.455 -0.007 3.560 1.00 11.43 H new ATOM 0 HG21 VAL A 6 -3.735 -0.247 1.574 1.00 13.35 H new ATOM 0 HG22 VAL A 6 -4.011 0.396 3.210 1.00 13.35 H new ATOM 0 HG23 VAL A 6 -4.513 1.339 1.787 1.00 13.35 H new ATOM 101 N PHE A 7 -0.429 3.472 4.178 1.00 23.14 N ATOM 102 CA PHE A 7 0.887 4.032 4.421 1.00 62.42 C ATOM 103 C PHE A 7 1.826 2.837 4.372 1.00 21.11 C ATOM 104 O PHE A 7 1.514 1.812 4.982 1.00 70.25 O ATOM 105 CB PHE A 7 0.981 4.601 5.843 1.00 25.43 C ATOM 106 CG PHE A 7 2.311 5.265 6.149 1.00 43.34 C ATOM 107 CD1 PHE A 7 2.632 6.514 5.584 1.00 74.24 C ATOM 108 CD2 PHE A 7 3.260 4.613 6.959 1.00 73.03 C ATOM 109 CE1 PHE A 7 3.889 7.095 5.812 1.00 25.34 C ATOM 110 CE2 PHE A 7 4.506 5.202 7.212 1.00 73.24 C ATOM 111 CZ PHE A 7 4.824 6.432 6.623 1.00 34.14 C ATOM 0 H PHE A 7 -0.906 3.214 5.042 1.00 23.14 H new ATOM 0 HA PHE A 7 1.112 4.822 3.704 1.00 62.42 H new ATOM 0 HB2 PHE A 7 0.181 5.327 5.988 1.00 25.43 H new ATOM 0 HB3 PHE A 7 0.814 3.796 6.559 1.00 25.43 H new ATOM 0 HD1 PHE A 7 1.906 7.028 4.971 1.00 74.24 H new ATOM 0 HD2 PHE A 7 3.026 3.650 7.389 1.00 73.03 H new ATOM 0 HE1 PHE A 7 4.136 8.047 5.366 1.00 25.34 H new ATOM 0 HE2 PHE A 7 5.218 4.710 7.858 1.00 73.24 H new ATOM 0 HZ PHE A 7 5.795 6.874 6.794 1.00 34.14 H new ATOM 121 N VAL A 8 2.959 2.952 3.693 1.00 20.23 N ATOM 122 CA VAL A 8 3.933 1.877 3.596 1.00 53.30 C ATOM 123 C VAL A 8 5.289 2.555 3.739 1.00 4.14 C ATOM 124 O VAL A 8 5.538 3.484 2.973 1.00 50.04 O ATOM 125 CB VAL A 8 3.784 1.149 2.241 1.00 4.25 C ATOM 126 CG1 VAL A 8 4.618 -0.136 2.161 1.00 53.12 C ATOM 127 CG2 VAL A 8 2.339 0.774 1.901 1.00 30.21 C ATOM 0 H VAL A 8 3.228 3.799 3.192 1.00 20.23 H new ATOM 0 HA VAL A 8 3.800 1.113 4.362 1.00 53.30 H new ATOM 0 HB VAL A 8 4.147 1.881 1.520 1.00 4.25 H new ATOM 0 HG11 VAL A 8 4.473 -0.604 1.187 1.00 53.12 H new ATOM 0 HG12 VAL A 8 5.672 0.106 2.294 1.00 53.12 H new ATOM 0 HG13 VAL A 8 4.302 -0.824 2.945 1.00 53.12 H new ATOM 0 HG21 VAL A 8 2.312 0.267 0.937 1.00 30.21 H new ATOM 0 HG22 VAL A 8 1.944 0.111 2.671 1.00 30.21 H new ATOM 0 HG23 VAL A 8 1.730 1.677 1.853 1.00 30.21 H new ATOM 137 N GLY A 9 6.144 2.195 4.703 1.00 24.33 N ATOM 138 CA GLY A 9 7.467 2.811 4.850 1.00 52.32 C ATOM 139 C GLY A 9 8.552 1.752 4.967 1.00 4.24 C ATOM 140 O GLY A 9 8.266 0.564 4.846 1.00 15.11 O ATOM 0 H GLY A 9 5.941 1.475 5.397 1.00 24.33 H new ATOM 0 HA2 GLY A 9 7.671 3.452 3.992 1.00 52.32 H new ATOM 0 HA3 GLY A 9 7.479 3.448 5.734 1.00 52.32 H new ATOM 144 N SER A 10 9.802 2.175 5.177 1.00 51.42 N ATOM 145 CA SER A 10 10.983 1.323 5.284 1.00 14.45 C ATOM 146 C SER A 10 11.358 0.705 3.928 1.00 44.42 C ATOM 147 O SER A 10 12.116 -0.261 3.871 1.00 35.13 O ATOM 148 CB SER A 10 10.808 0.297 6.409 1.00 41.44 C ATOM 149 OG SER A 10 11.249 0.822 7.647 1.00 24.13 O ATOM 0 H SER A 10 10.025 3.165 5.281 1.00 51.42 H new ATOM 0 HA SER A 10 11.838 1.938 5.563 1.00 14.45 H new ATOM 0 HB2 SER A 10 9.759 0.010 6.484 1.00 41.44 H new ATOM 0 HB3 SER A 10 11.369 -0.607 6.172 1.00 41.44 H new ATOM 0 HG SER A 10 11.126 0.150 8.350 1.00 24.13 H new ATOM 155 N LEU A 11 10.856 1.250 2.819 1.00 75.11 N ATOM 156 CA LEU A 11 11.130 0.749 1.479 1.00 12.50 C ATOM 157 C LEU A 11 12.605 0.971 1.129 1.00 13.41 C ATOM 158 O LEU A 11 13.190 1.970 1.558 1.00 43.43 O ATOM 159 CB LEU A 11 10.240 1.460 0.445 1.00 41.02 C ATOM 160 CG LEU A 11 8.802 0.917 0.378 1.00 61.33 C ATOM 161 CD1 LEU A 11 8.068 0.940 1.717 1.00 32.30 C ATOM 162 CD2 LEU A 11 7.984 1.788 -0.568 1.00 15.32 C ATOM 0 H LEU A 11 10.240 2.063 2.831 1.00 75.11 H new ATOM 0 HA LEU A 11 10.910 -0.318 1.457 1.00 12.50 H new ATOM 0 HB2 LEU A 11 10.205 2.524 0.681 1.00 41.02 H new ATOM 0 HB3 LEU A 11 10.699 1.367 -0.539 1.00 41.02 H new ATOM 0 HG LEU A 11 8.893 -0.118 0.048 1.00 61.33 H new ATOM 0 HD11 LEU A 11 7.062 0.542 1.587 1.00 32.30 H new ATOM 0 HD12 LEU A 11 8.610 0.329 2.439 1.00 32.30 H new ATOM 0 HD13 LEU A 11 8.008 1.965 2.082 1.00 32.30 H new ATOM 0 HD21 LEU A 11 6.963 1.409 -0.621 1.00 15.32 H new ATOM 0 HD22 LEU A 11 7.972 2.814 -0.199 1.00 15.32 H new ATOM 0 HD23 LEU A 11 8.431 1.765 -1.562 1.00 15.32 H new ATOM 174 N PRO A 12 13.216 0.081 0.333 1.00 63.31 N ATOM 175 CA PRO A 12 14.610 0.216 -0.067 1.00 21.15 C ATOM 176 C PRO A 12 14.788 1.412 -0.988 1.00 4.13 C ATOM 177 O PRO A 12 13.874 1.764 -1.730 1.00 61.14 O ATOM 178 CB PRO A 12 14.966 -1.066 -0.834 1.00 52.22 C ATOM 179 CG PRO A 12 13.637 -1.739 -1.154 1.00 43.53 C ATOM 180 CD PRO A 12 12.606 -1.115 -0.220 1.00 11.42 C ATOM 0 HA PRO A 12 15.248 0.363 0.804 1.00 21.15 H new ATOM 0 HB2 PRO A 12 15.518 -0.836 -1.746 1.00 52.22 H new ATOM 0 HB3 PRO A 12 15.600 -1.718 -0.233 1.00 52.22 H new ATOM 0 HG2 PRO A 12 13.363 -1.581 -2.197 1.00 43.53 H new ATOM 0 HG3 PRO A 12 13.700 -2.816 -1.000 1.00 43.53 H new ATOM 0 HD2 PRO A 12 11.692 -0.869 -0.761 1.00 11.42 H new ATOM 0 HD3 PRO A 12 12.330 -1.811 0.572 1.00 11.42 H new ATOM 188 N ARG A 13 15.972 2.023 -1.006 1.00 12.43 N ATOM 189 CA ARG A 13 16.236 3.154 -1.898 1.00 53.11 C ATOM 190 C ARG A 13 16.117 2.674 -3.355 1.00 43.44 C ATOM 191 O ARG A 13 15.683 3.436 -4.219 1.00 72.03 O ATOM 192 CB ARG A 13 17.638 3.728 -1.635 1.00 22.01 C ATOM 193 CG ARG A 13 17.710 4.862 -0.600 1.00 4.00 C ATOM 194 CD ARG A 13 17.436 4.487 0.864 1.00 0.32 C ATOM 195 NE ARG A 13 17.848 5.590 1.754 1.00 44.53 N ATOM 196 CZ ARG A 13 17.579 5.752 3.054 1.00 4.43 C ATOM 197 NH1 ARG A 13 16.857 4.863 3.723 1.00 32.52 N ATOM 198 NH2 ARG A 13 18.039 6.818 3.695 1.00 73.12 N ATOM 0 H ARG A 13 16.761 1.756 -0.417 1.00 12.43 H new ATOM 0 HA ARG A 13 15.509 3.944 -1.713 1.00 53.11 H new ATOM 0 HB2 ARG A 13 18.286 2.917 -1.304 1.00 22.01 H new ATOM 0 HB3 ARG A 13 18.043 4.095 -2.578 1.00 22.01 H new ATOM 0 HG2 ARG A 13 18.703 5.309 -0.655 1.00 4.00 H new ATOM 0 HG3 ARG A 13 16.997 5.633 -0.892 1.00 4.00 H new ATOM 0 HD2 ARG A 13 16.376 4.275 1.001 1.00 0.32 H new ATOM 0 HD3 ARG A 13 17.979 3.578 1.123 1.00 0.32 H new ATOM 0 HE ARG A 13 18.410 6.323 1.322 1.00 44.53 H new ATOM 0 HH11 ARG A 13 16.496 4.037 3.246 1.00 32.52 H new ATOM 0 HH12 ARG A 13 16.663 5.005 4.714 1.00 32.52 H new ATOM 0 HH21 ARG A 13 18.596 7.512 3.197 1.00 73.12 H new ATOM 0 HH22 ARG A 13 17.835 6.944 4.686 1.00 73.12 H new ATOM 212 N ASP A 14 16.441 1.401 -3.603 1.00 32.20 N ATOM 213 CA ASP A 14 16.414 0.705 -4.893 1.00 73.15 C ATOM 214 C ASP A 14 15.014 0.268 -5.340 1.00 42.13 C ATOM 215 O ASP A 14 14.882 -0.360 -6.387 1.00 61.22 O ATOM 216 CB ASP A 14 17.310 -0.542 -4.817 1.00 33.33 C ATOM 217 CG ASP A 14 18.263 -0.611 -6.007 1.00 55.32 C ATOM 218 OD1 ASP A 14 19.156 0.260 -6.035 1.00 5.23 O ATOM 219 OD2 ASP A 14 18.151 -1.528 -6.860 1.00 25.24 O ATOM 0 H ASP A 14 16.752 0.785 -2.852 1.00 32.20 H new ATOM 0 HA ASP A 14 16.774 1.423 -5.630 1.00 73.15 H new ATOM 0 HB2 ASP A 14 17.883 -0.525 -3.890 1.00 33.33 H new ATOM 0 HB3 ASP A 14 16.689 -1.438 -4.792 1.00 33.33 H new ATOM 224 N ILE A 15 13.970 0.516 -4.543 1.00 45.23 N ATOM 225 CA ILE A 15 12.590 0.131 -4.836 1.00 23.10 C ATOM 226 C ILE A 15 12.146 0.498 -6.262 1.00 35.00 C ATOM 227 O ILE A 15 12.405 1.604 -6.743 1.00 51.53 O ATOM 228 CB ILE A 15 11.662 0.701 -3.749 1.00 72.51 C ATOM 229 CG1 ILE A 15 10.222 0.177 -3.857 1.00 71.53 C ATOM 230 CG2 ILE A 15 11.639 2.228 -3.793 1.00 52.52 C ATOM 231 CD1 ILE A 15 10.092 -1.297 -3.471 1.00 52.23 C ATOM 0 H ILE A 15 14.066 1.004 -3.652 1.00 45.23 H new ATOM 0 HA ILE A 15 12.525 -0.957 -4.811 1.00 23.10 H new ATOM 0 HB ILE A 15 12.074 0.361 -2.799 1.00 72.51 H new ATOM 0 HG12 ILE A 15 9.575 0.774 -3.214 1.00 71.53 H new ATOM 0 HG13 ILE A 15 9.868 0.312 -4.879 1.00 71.53 H new ATOM 0 HG21 ILE A 15 10.976 2.604 -3.014 1.00 52.52 H new ATOM 0 HG22 ILE A 15 12.646 2.612 -3.629 1.00 52.52 H new ATOM 0 HG23 ILE A 15 11.279 2.559 -4.767 1.00 52.52 H new ATOM 0 HD11 ILE A 15 9.052 -1.608 -3.568 1.00 52.23 H new ATOM 0 HD12 ILE A 15 10.714 -1.902 -4.130 1.00 52.23 H new ATOM 0 HD13 ILE A 15 10.417 -1.433 -2.439 1.00 52.23 H new ATOM 243 N THR A 16 11.437 -0.423 -6.916 1.00 25.24 N ATOM 244 CA THR A 16 10.914 -0.283 -8.255 1.00 40.40 C ATOM 245 C THR A 16 9.389 -0.301 -8.175 1.00 12.34 C ATOM 246 O THR A 16 8.802 -0.924 -7.283 1.00 4.23 O ATOM 247 CB THR A 16 11.492 -1.401 -9.140 1.00 23.25 C ATOM 248 OG1 THR A 16 11.577 -2.651 -8.477 1.00 2.21 O ATOM 249 CG2 THR A 16 12.901 -1.035 -9.592 1.00 3.34 C ATOM 0 H THR A 16 11.207 -1.325 -6.498 1.00 25.24 H new ATOM 0 HA THR A 16 11.209 0.662 -8.712 1.00 40.40 H new ATOM 0 HB THR A 16 10.806 -1.497 -9.981 1.00 23.25 H new ATOM 0 HG1 THR A 16 11.949 -3.321 -9.088 1.00 2.21 H new ATOM 0 HG21 THR A 16 13.301 -1.833 -10.218 1.00 3.34 H new ATOM 0 HG22 THR A 16 12.870 -0.107 -10.163 1.00 3.34 H new ATOM 0 HG23 THR A 16 13.540 -0.903 -8.719 1.00 3.34 H new ATOM 257 N ALA A 17 8.741 0.394 -9.106 1.00 51.41 N ATOM 258 CA ALA A 17 7.292 0.482 -9.163 1.00 25.42 C ATOM 259 C ALA A 17 6.683 -0.872 -9.498 1.00 33.42 C ATOM 260 O ALA A 17 5.565 -1.147 -9.067 1.00 23.22 O ATOM 261 CB ALA A 17 6.899 1.501 -10.228 1.00 41.34 C ATOM 0 H ALA A 17 9.214 0.914 -9.845 1.00 51.41 H new ATOM 0 HA ALA A 17 6.916 0.795 -8.189 1.00 25.42 H new ATOM 0 HB1 ALA A 17 5.813 1.574 -10.278 1.00 41.34 H new ATOM 0 HB2 ALA A 17 7.317 2.475 -9.972 1.00 41.34 H new ATOM 0 HB3 ALA A 17 7.286 1.183 -11.196 1.00 41.34 H new ATOM 267 N VAL A 18 7.397 -1.715 -10.249 1.00 73.40 N ATOM 268 CA VAL A 18 6.887 -3.032 -10.606 1.00 13.13 C ATOM 269 C VAL A 18 6.798 -3.898 -9.352 1.00 21.35 C ATOM 270 O VAL A 18 5.855 -4.678 -9.233 1.00 20.53 O ATOM 271 CB VAL A 18 7.702 -3.672 -11.744 1.00 64.23 C ATOM 272 CG1 VAL A 18 9.208 -3.755 -11.459 1.00 43.31 C ATOM 273 CG2 VAL A 18 7.149 -5.064 -12.075 1.00 21.45 C ATOM 0 H VAL A 18 8.325 -1.506 -10.618 1.00 73.40 H new ATOM 0 HA VAL A 18 5.878 -2.935 -11.008 1.00 13.13 H new ATOM 0 HB VAL A 18 7.592 -3.011 -12.603 1.00 64.23 H new ATOM 0 HG11 VAL A 18 9.714 -4.217 -12.307 1.00 43.31 H new ATOM 0 HG12 VAL A 18 9.605 -2.752 -11.303 1.00 43.31 H new ATOM 0 HG13 VAL A 18 9.377 -4.355 -10.565 1.00 43.31 H new ATOM 0 HG21 VAL A 18 7.734 -5.506 -12.881 1.00 21.45 H new ATOM 0 HG22 VAL A 18 7.211 -5.700 -11.192 1.00 21.45 H new ATOM 0 HG23 VAL A 18 6.108 -4.977 -12.387 1.00 21.45 H new ATOM 283 N GLU A 19 7.759 -3.773 -8.429 1.00 35.22 N ATOM 284 CA GLU A 19 7.762 -4.539 -7.191 1.00 61.24 C ATOM 285 C GLU A 19 6.586 -4.073 -6.345 1.00 22.24 C ATOM 286 O GLU A 19 5.869 -4.901 -5.798 1.00 32.12 O ATOM 287 CB GLU A 19 9.097 -4.367 -6.452 1.00 51.34 C ATOM 288 CG GLU A 19 10.206 -5.238 -7.050 1.00 52.32 C ATOM 289 CD GLU A 19 10.072 -6.709 -6.652 1.00 14.35 C ATOM 290 OE1 GLU A 19 9.219 -7.416 -7.231 1.00 20.22 O ATOM 291 OE2 GLU A 19 10.869 -7.183 -5.811 1.00 53.01 O ATOM 0 H GLU A 19 8.552 -3.138 -8.525 1.00 35.22 H new ATOM 0 HA GLU A 19 7.655 -5.603 -7.401 1.00 61.24 H new ATOM 0 HB2 GLU A 19 9.399 -3.320 -6.490 1.00 51.34 H new ATOM 0 HB3 GLU A 19 8.964 -4.622 -5.401 1.00 51.34 H new ATOM 0 HG2 GLU A 19 10.183 -5.155 -8.137 1.00 52.32 H new ATOM 0 HG3 GLU A 19 11.175 -4.863 -6.722 1.00 52.32 H new ATOM 298 N LEU A 20 6.352 -2.760 -6.263 1.00 11.01 N ATOM 299 CA LEU A 20 5.239 -2.214 -5.494 1.00 42.15 C ATOM 300 C LEU A 20 3.917 -2.709 -6.070 1.00 72.13 C ATOM 301 O LEU A 20 3.067 -3.201 -5.325 1.00 64.30 O ATOM 302 CB LEU A 20 5.297 -0.679 -5.493 1.00 75.03 C ATOM 303 CG LEU A 20 6.338 -0.098 -4.529 1.00 72.41 C ATOM 304 CD1 LEU A 20 6.301 1.421 -4.643 1.00 11.34 C ATOM 305 CD2 LEU A 20 6.106 -0.447 -3.053 1.00 40.31 C ATOM 0 H LEU A 20 6.925 -2.054 -6.725 1.00 11.01 H new ATOM 0 HA LEU A 20 5.315 -2.557 -4.462 1.00 42.15 H new ATOM 0 HB2 LEU A 20 5.518 -0.333 -6.503 1.00 75.03 H new ATOM 0 HB3 LEU A 20 4.314 -0.288 -5.230 1.00 75.03 H new ATOM 0 HG LEU A 20 7.294 -0.535 -4.818 1.00 72.41 H new ATOM 0 HD11 LEU A 20 7.035 1.855 -3.964 1.00 11.34 H new ATOM 0 HD12 LEU A 20 6.535 1.715 -5.666 1.00 11.34 H new ATOM 0 HD13 LEU A 20 5.306 1.781 -4.380 1.00 11.34 H new ATOM 0 HD21 LEU A 20 6.889 0.005 -2.445 1.00 40.31 H new ATOM 0 HD22 LEU A 20 5.135 -0.065 -2.737 1.00 40.31 H new ATOM 0 HD23 LEU A 20 6.129 -1.529 -2.927 1.00 40.31 H new ATOM 317 N GLN A 21 3.731 -2.573 -7.383 1.00 73.43 N ATOM 318 CA GLN A 21 2.537 -3.006 -8.099 1.00 23.32 C ATOM 319 C GLN A 21 2.295 -4.480 -7.793 1.00 73.41 C ATOM 320 O GLN A 21 1.203 -4.877 -7.396 1.00 10.32 O ATOM 321 CB GLN A 21 2.777 -2.810 -9.604 1.00 3.52 C ATOM 322 CG GLN A 21 2.473 -1.384 -10.086 1.00 14.04 C ATOM 323 CD GLN A 21 1.041 -1.235 -10.603 1.00 65.43 C ATOM 324 OE1 GLN A 21 0.180 -2.082 -10.396 1.00 41.24 O ATOM 325 NE2 GLN A 21 0.761 -0.171 -11.335 1.00 52.34 N ATOM 0 H GLN A 21 4.428 -2.146 -7.993 1.00 73.43 H new ATOM 0 HA GLN A 21 1.666 -2.427 -7.792 1.00 23.32 H new ATOM 0 HB2 GLN A 21 3.815 -3.050 -9.834 1.00 3.52 H new ATOM 0 HB3 GLN A 21 2.156 -3.514 -10.159 1.00 3.52 H new ATOM 0 HG2 GLN A 21 2.635 -0.684 -9.266 1.00 14.04 H new ATOM 0 HG3 GLN A 21 3.172 -1.114 -10.878 1.00 14.04 H new ATOM 0 HE21 GLN A 21 1.479 0.533 -11.506 1.00 52.34 H new ATOM 0 HE22 GLN A 21 -0.173 -0.054 -11.728 1.00 52.34 H new ATOM 334 N ASN A 22 3.346 -5.283 -7.952 1.00 22.24 N ATOM 335 CA ASN A 22 3.329 -6.714 -7.724 1.00 0.50 C ATOM 336 C ASN A 22 2.953 -7.034 -6.279 1.00 4.25 C ATOM 337 O ASN A 22 2.130 -7.913 -6.049 1.00 14.51 O ATOM 338 CB ASN A 22 4.700 -7.292 -8.098 1.00 71.20 C ATOM 339 CG ASN A 22 4.780 -8.788 -7.873 1.00 4.34 C ATOM 340 OD1 ASN A 22 4.172 -9.567 -8.613 1.00 65.23 O ATOM 341 ND2 ASN A 22 5.583 -9.198 -6.912 1.00 53.20 N ATOM 0 H ASN A 22 4.258 -4.938 -8.253 1.00 22.24 H new ATOM 0 HA ASN A 22 2.569 -7.177 -8.353 1.00 0.50 H new ATOM 0 HB2 ASN A 22 4.909 -7.074 -9.145 1.00 71.20 H new ATOM 0 HB3 ASN A 22 5.472 -6.797 -7.509 1.00 71.20 H new ATOM 0 HD21 ASN A 22 5.723 -10.196 -6.755 1.00 53.20 H new ATOM 0 HD22 ASN A 22 6.065 -8.517 -6.325 1.00 53.20 H new ATOM 348 N HIS A 23 3.476 -6.293 -5.302 1.00 54.51 N ATOM 349 CA HIS A 23 3.181 -6.549 -3.900 1.00 63.54 C ATOM 350 C HIS A 23 1.743 -6.276 -3.489 1.00 30.21 C ATOM 351 O HIS A 23 1.222 -6.951 -2.600 1.00 71.21 O ATOM 352 CB HIS A 23 4.127 -5.775 -2.976 1.00 4.01 C ATOM 353 CG HIS A 23 4.660 -6.738 -1.967 1.00 1.42 C ATOM 354 ND1 HIS A 23 5.799 -7.499 -2.167 1.00 1.31 N ATOM 355 CD2 HIS A 23 3.955 -7.260 -0.927 1.00 64.42 C ATOM 356 CE1 HIS A 23 5.786 -8.447 -1.227 1.00 11.02 C ATOM 357 NE2 HIS A 23 4.692 -8.322 -0.449 1.00 55.51 N ATOM 0 H HIS A 23 4.108 -5.508 -5.461 1.00 54.51 H new ATOM 0 HA HIS A 23 3.338 -7.622 -3.788 1.00 63.54 H new ATOM 0 HB2 HIS A 23 4.941 -5.330 -3.548 1.00 4.01 H new ATOM 0 HB3 HIS A 23 3.599 -4.958 -2.484 1.00 4.01 H new ATOM 0 HD2 HIS A 23 3.005 -6.911 -0.550 1.00 64.42 H new ATOM 0 HE1 HIS A 23 6.544 -9.206 -1.107 1.00 11.02 H new ATOM 0 HE2 HIS A 23 4.453 -8.909 0.350 1.00 55.51 H new ATOM 365 N PHE A 24 1.085 -5.310 -4.127 1.00 4.15 N ATOM 366 CA PHE A 24 -0.292 -4.944 -3.812 1.00 31.41 C ATOM 367 C PHE A 24 -1.279 -5.444 -4.860 1.00 54.41 C ATOM 368 O PHE A 24 -2.465 -5.133 -4.765 1.00 50.22 O ATOM 369 CB PHE A 24 -0.376 -3.447 -3.514 1.00 45.10 C ATOM 370 CG PHE A 24 0.375 -3.073 -2.249 1.00 41.51 C ATOM 371 CD1 PHE A 24 -0.177 -3.368 -0.988 1.00 22.43 C ATOM 372 CD2 PHE A 24 1.636 -2.457 -2.325 1.00 12.25 C ATOM 373 CE1 PHE A 24 0.518 -3.028 0.187 1.00 0.40 C ATOM 374 CE2 PHE A 24 2.311 -2.073 -1.155 1.00 64.20 C ATOM 375 CZ PHE A 24 1.758 -2.374 0.103 1.00 4.25 C ATOM 0 H PHE A 24 1.495 -4.758 -4.880 1.00 4.15 H new ATOM 0 HA PHE A 24 -0.602 -5.458 -2.902 1.00 31.41 H new ATOM 0 HB2 PHE A 24 0.031 -2.887 -4.356 1.00 45.10 H new ATOM 0 HB3 PHE A 24 -1.422 -3.156 -3.414 1.00 45.10 H new ATOM 0 HD1 PHE A 24 -1.138 -3.857 -0.922 1.00 22.43 H new ATOM 0 HD2 PHE A 24 2.089 -2.278 -3.289 1.00 12.25 H new ATOM 0 HE1 PHE A 24 0.098 -3.270 1.152 1.00 0.40 H new ATOM 0 HE2 PHE A 24 3.252 -1.548 -1.221 1.00 64.20 H new ATOM 0 HZ PHE A 24 2.287 -2.102 1.004 1.00 4.25 H new ATOM 385 N LYS A 25 -0.849 -6.290 -5.795 1.00 24.40 N ATOM 386 CA LYS A 25 -1.661 -6.853 -6.863 1.00 4.51 C ATOM 387 C LYS A 25 -2.951 -7.501 -6.364 1.00 71.32 C ATOM 388 O LYS A 25 -4.016 -7.267 -6.937 1.00 60.50 O ATOM 389 CB LYS A 25 -0.766 -7.803 -7.675 1.00 52.52 C ATOM 390 CG LYS A 25 -0.626 -9.245 -7.145 1.00 25.31 C ATOM 391 CD LYS A 25 0.484 -10.079 -7.807 1.00 72.22 C ATOM 392 CE LYS A 25 0.564 -9.934 -9.327 1.00 45.43 C ATOM 393 NZ LYS A 25 1.751 -10.623 -9.871 1.00 2.22 N ATOM 0 H LYS A 25 0.118 -6.613 -5.827 1.00 24.40 H new ATOM 0 HA LYS A 25 -2.021 -6.055 -7.512 1.00 4.51 H new ATOM 0 HB2 LYS A 25 -1.155 -7.851 -8.692 1.00 52.52 H new ATOM 0 HB3 LYS A 25 0.230 -7.364 -7.735 1.00 52.52 H new ATOM 0 HG2 LYS A 25 -0.438 -9.204 -6.072 1.00 25.31 H new ATOM 0 HG3 LYS A 25 -1.577 -9.760 -7.282 1.00 25.31 H new ATOM 0 HD2 LYS A 25 1.443 -9.792 -7.376 1.00 72.22 H new ATOM 0 HD3 LYS A 25 0.327 -11.130 -7.563 1.00 72.22 H new ATOM 0 HE2 LYS A 25 -0.337 -10.345 -9.781 1.00 45.43 H new ATOM 0 HE3 LYS A 25 0.601 -8.877 -9.592 1.00 45.43 H new ATOM 0 HZ1 LYS A 25 1.805 -10.464 -10.897 1.00 2.22 H new ATOM 0 HZ2 LYS A 25 2.608 -10.248 -9.417 1.00 2.22 H new ATOM 0 HZ3 LYS A 25 1.677 -11.643 -9.683 1.00 2.22 H new ATOM 407 N ASN A 26 -2.876 -8.277 -5.274 1.00 43.52 N ATOM 408 CA ASN A 26 -4.033 -8.966 -4.702 1.00 63.23 C ATOM 409 C ASN A 26 -4.999 -7.998 -4.017 1.00 61.44 C ATOM 410 O ASN A 26 -6.189 -8.290 -3.897 1.00 20.24 O ATOM 411 CB ASN A 26 -3.572 -10.070 -3.736 1.00 54.04 C ATOM 412 CG ASN A 26 -4.730 -10.978 -3.332 1.00 53.12 C ATOM 413 OD1 ASN A 26 -5.094 -11.080 -2.162 1.00 72.21 O ATOM 414 ND2 ASN A 26 -5.308 -11.688 -4.284 1.00 40.42 N ATOM 0 H ASN A 26 -2.007 -8.443 -4.765 1.00 43.52 H new ATOM 0 HA ASN A 26 -4.583 -9.428 -5.522 1.00 63.23 H new ATOM 0 HB2 ASN A 26 -2.790 -10.664 -4.208 1.00 54.04 H new ATOM 0 HB3 ASN A 26 -3.135 -9.617 -2.846 1.00 54.04 H new ATOM 0 HD21 ASN A 26 -6.066 -12.330 -4.052 1.00 40.42 H new ATOM 0 HD22 ASN A 26 -4.997 -11.594 -5.251 1.00 40.42 H new ATOM 421 N SER A 27 -4.504 -6.850 -3.550 1.00 34.51 N ATOM 422 CA SER A 27 -5.327 -5.828 -2.899 1.00 32.10 C ATOM 423 C SER A 27 -5.901 -4.867 -3.952 1.00 34.33 C ATOM 424 O SER A 27 -7.008 -4.374 -3.785 1.00 71.24 O ATOM 425 CB SER A 27 -4.519 -5.072 -1.829 1.00 3.30 C ATOM 426 OG SER A 27 -3.138 -4.989 -2.143 1.00 14.24 O ATOM 0 H SER A 27 -3.517 -6.602 -3.613 1.00 34.51 H new ATOM 0 HA SER A 27 -6.159 -6.317 -2.392 1.00 32.10 H new ATOM 0 HB2 SER A 27 -4.923 -4.066 -1.718 1.00 3.30 H new ATOM 0 HB3 SER A 27 -4.640 -5.572 -0.868 1.00 3.30 H new ATOM 0 HG SER A 27 -3.028 -4.893 -3.112 1.00 14.24 H new ATOM 432 N SER A 28 -5.181 -4.663 -5.056 1.00 0.24 N ATOM 433 CA SER A 28 -5.495 -3.800 -6.179 1.00 31.14 C ATOM 434 C SER A 28 -5.728 -2.337 -5.752 1.00 73.30 C ATOM 435 O SER A 28 -6.873 -1.913 -5.568 1.00 11.50 O ATOM 436 CB SER A 28 -6.604 -4.416 -7.032 1.00 42.14 C ATOM 437 OG SER A 28 -6.204 -4.386 -8.388 1.00 54.53 O ATOM 0 H SER A 28 -4.290 -5.141 -5.192 1.00 0.24 H new ATOM 0 HA SER A 28 -4.623 -3.735 -6.830 1.00 31.14 H new ATOM 0 HB2 SER A 28 -6.797 -5.442 -6.718 1.00 42.14 H new ATOM 0 HB3 SER A 28 -7.534 -3.862 -6.900 1.00 42.14 H new ATOM 0 HG SER A 28 -6.907 -4.780 -8.945 1.00 54.53 H new ATOM 443 N PRO A 29 -4.645 -1.564 -5.557 1.00 52.34 N ATOM 444 CA PRO A 29 -4.749 -0.164 -5.170 1.00 13.45 C ATOM 445 C PRO A 29 -5.323 0.673 -6.320 1.00 14.11 C ATOM 446 O PRO A 29 -5.324 0.262 -7.485 1.00 21.02 O ATOM 447 CB PRO A 29 -3.320 0.260 -4.813 1.00 71.42 C ATOM 448 CG PRO A 29 -2.468 -0.631 -5.717 1.00 34.33 C ATOM 449 CD PRO A 29 -3.248 -1.941 -5.739 1.00 43.35 C ATOM 0 HA PRO A 29 -5.426 -0.015 -4.329 1.00 13.45 H new ATOM 0 HB2 PRO A 29 -3.150 1.318 -5.012 1.00 71.42 H new ATOM 0 HB3 PRO A 29 -3.100 0.094 -3.758 1.00 71.42 H new ATOM 0 HG2 PRO A 29 -2.361 -0.208 -6.716 1.00 34.33 H new ATOM 0 HG3 PRO A 29 -1.462 -0.766 -5.319 1.00 34.33 H new ATOM 0 HD2 PRO A 29 -3.103 -2.468 -6.682 1.00 43.35 H new ATOM 0 HD3 PRO A 29 -2.915 -2.610 -4.945 1.00 43.35 H new ATOM 457 N ASP A 30 -5.823 1.862 -5.988 1.00 64.31 N ATOM 458 CA ASP A 30 -6.396 2.807 -6.926 1.00 33.44 C ATOM 459 C ASP A 30 -5.318 3.762 -7.407 1.00 22.32 C ATOM 460 O ASP A 30 -5.311 4.176 -8.569 1.00 20.25 O ATOM 461 CB ASP A 30 -7.465 3.637 -6.223 1.00 11.30 C ATOM 462 CG ASP A 30 -8.098 4.570 -7.241 1.00 33.54 C ATOM 463 OD1 ASP A 30 -8.791 4.043 -8.144 1.00 72.10 O ATOM 464 OD2 ASP A 30 -7.864 5.795 -7.157 1.00 74.41 O ATOM 0 H ASP A 30 -5.838 2.199 -5.025 1.00 64.31 H new ATOM 0 HA ASP A 30 -6.824 2.255 -7.763 1.00 33.44 H new ATOM 0 HB2 ASP A 30 -8.221 2.987 -5.784 1.00 11.30 H new ATOM 0 HB3 ASP A 30 -7.024 4.210 -5.407 1.00 11.30 H new ATOM 469 N GLN A 31 -4.368 4.074 -6.523 1.00 31.32 N ATOM 470 CA GLN A 31 -3.265 4.974 -6.796 1.00 45.22 C ATOM 471 C GLN A 31 -1.969 4.430 -6.210 1.00 62.12 C ATOM 472 O GLN A 31 -2.017 3.749 -5.188 1.00 21.21 O ATOM 473 CB GLN A 31 -3.588 6.333 -6.168 1.00 25.31 C ATOM 474 CG GLN A 31 -2.902 7.529 -6.838 1.00 30.41 C ATOM 475 CD GLN A 31 -3.696 7.954 -8.058 1.00 42.43 C ATOM 476 OE1 GLN A 31 -3.386 7.555 -9.177 1.00 2.10 O ATOM 477 NE2 GLN A 31 -4.773 8.691 -7.859 1.00 22.43 N ATOM 0 H GLN A 31 -4.351 3.694 -5.577 1.00 31.32 H new ATOM 0 HA GLN A 31 -3.133 5.073 -7.873 1.00 45.22 H new ATOM 0 HB2 GLN A 31 -4.667 6.486 -6.201 1.00 25.31 H new ATOM 0 HB3 GLN A 31 -3.301 6.309 -5.117 1.00 25.31 H new ATOM 0 HG2 GLN A 31 -2.826 8.358 -6.135 1.00 30.41 H new ATOM 0 HG3 GLN A 31 -1.886 7.262 -7.128 1.00 30.41 H new ATOM 0 HE21 GLN A 31 -5.007 9.009 -6.918 1.00 22.43 H new ATOM 0 HE22 GLN A 31 -5.371 8.943 -8.646 1.00 22.43 H new ATOM 486 N ILE A 32 -0.818 4.757 -6.809 1.00 33.03 N ATOM 487 CA ILE A 32 0.489 4.312 -6.334 1.00 32.33 C ATOM 488 C ILE A 32 1.502 5.436 -6.542 1.00 12.14 C ATOM 489 O ILE A 32 1.707 5.886 -7.678 1.00 24.33 O ATOM 490 CB ILE A 32 0.976 3.036 -7.069 1.00 55.13 C ATOM 491 CG1 ILE A 32 -0.070 1.900 -7.098 1.00 4.13 C ATOM 492 CG2 ILE A 32 2.281 2.522 -6.415 1.00 52.30 C ATOM 493 CD1 ILE A 32 0.351 0.732 -7.997 1.00 71.33 C ATOM 0 H ILE A 32 -0.772 5.342 -7.643 1.00 33.03 H new ATOM 0 HA ILE A 32 0.396 4.066 -5.276 1.00 32.33 H new ATOM 0 HB ILE A 32 1.151 3.325 -8.105 1.00 55.13 H new ATOM 0 HG12 ILE A 32 -0.231 1.533 -6.084 1.00 4.13 H new ATOM 0 HG13 ILE A 32 -1.023 2.298 -7.448 1.00 4.13 H new ATOM 0 HG21 ILE A 32 2.620 1.626 -6.934 1.00 52.30 H new ATOM 0 HG22 ILE A 32 3.049 3.292 -6.482 1.00 52.30 H new ATOM 0 HG23 ILE A 32 2.094 2.286 -5.367 1.00 52.30 H new ATOM 0 HD11 ILE A 32 -0.421 -0.037 -7.980 1.00 71.33 H new ATOM 0 HD12 ILE A 32 0.485 1.089 -9.018 1.00 71.33 H new ATOM 0 HD13 ILE A 32 1.289 0.313 -7.633 1.00 71.33 H new ATOM 505 N ARG A 33 2.140 5.880 -5.455 1.00 40.01 N ATOM 506 CA ARG A 33 3.172 6.912 -5.443 1.00 64.24 C ATOM 507 C ARG A 33 4.239 6.429 -4.471 1.00 53.23 C ATOM 508 O ARG A 33 3.893 6.072 -3.345 1.00 44.14 O ATOM 509 CB ARG A 33 2.621 8.279 -4.997 1.00 3.12 C ATOM 510 CG ARG A 33 3.011 9.438 -5.926 1.00 32.34 C ATOM 511 CD ARG A 33 4.519 9.754 -5.966 1.00 12.12 C ATOM 512 NE ARG A 33 4.898 10.649 -7.082 1.00 21.21 N ATOM 513 CZ ARG A 33 4.892 10.343 -8.390 1.00 31.32 C ATOM 514 NH1 ARG A 33 4.448 9.165 -8.803 1.00 44.03 N ATOM 515 NH2 ARG A 33 5.358 11.196 -9.291 1.00 64.21 N ATOM 0 H ARG A 33 1.941 5.513 -4.524 1.00 40.01 H new ATOM 0 HA ARG A 33 3.569 7.061 -6.447 1.00 64.24 H new ATOM 0 HB2 ARG A 33 1.534 8.221 -4.940 1.00 3.12 H new ATOM 0 HB3 ARG A 33 2.981 8.495 -3.991 1.00 3.12 H new ATOM 0 HG2 ARG A 33 2.676 9.204 -6.936 1.00 32.34 H new ATOM 0 HG3 ARG A 33 2.475 10.333 -5.612 1.00 32.34 H new ATOM 0 HD2 ARG A 33 4.812 10.216 -5.023 1.00 12.12 H new ATOM 0 HD3 ARG A 33 5.077 8.821 -6.051 1.00 12.12 H new ATOM 0 HE ARG A 33 5.193 11.593 -6.833 1.00 21.21 H new ATOM 0 HH11 ARG A 33 4.107 8.482 -8.126 1.00 44.03 H new ATOM 0 HH12 ARG A 33 4.447 8.941 -9.798 1.00 44.03 H new ATOM 0 HH21 ARG A 33 5.728 12.099 -8.995 1.00 64.21 H new ATOM 0 HH22 ARG A 33 5.347 10.949 -10.281 1.00 64.21 H new ATOM 529 N LEU A 34 5.501 6.416 -4.890 1.00 13.10 N ATOM 530 CA LEU A 34 6.663 6.000 -4.116 1.00 41.23 C ATOM 531 C LEU A 34 7.547 7.227 -3.948 1.00 44.20 C ATOM 532 O LEU A 34 8.007 7.794 -4.939 1.00 62.42 O ATOM 533 CB LEU A 34 7.381 4.839 -4.845 1.00 63.34 C ATOM 534 CG LEU A 34 8.669 4.259 -4.199 1.00 43.02 C ATOM 535 CD1 LEU A 34 9.916 5.043 -4.621 1.00 70.10 C ATOM 536 CD2 LEU A 34 8.585 4.239 -2.674 1.00 64.11 C ATOM 0 H LEU A 34 5.753 6.713 -5.833 1.00 13.10 H new ATOM 0 HA LEU A 34 6.390 5.622 -3.131 1.00 41.23 H new ATOM 0 HB2 LEU A 34 6.667 4.023 -4.958 1.00 63.34 H new ATOM 0 HB3 LEU A 34 7.635 5.181 -5.848 1.00 63.34 H new ATOM 0 HG LEU A 34 8.752 3.234 -4.560 1.00 43.02 H new ATOM 0 HD11 LEU A 34 10.797 4.607 -4.149 1.00 70.10 H new ATOM 0 HD12 LEU A 34 10.025 4.997 -5.705 1.00 70.10 H new ATOM 0 HD13 LEU A 34 9.815 6.083 -4.310 1.00 70.10 H new ATOM 0 HD21 LEU A 34 9.507 3.826 -2.264 1.00 64.11 H new ATOM 0 HD22 LEU A 34 8.447 5.255 -2.304 1.00 64.11 H new ATOM 0 HD23 LEU A 34 7.742 3.622 -2.364 1.00 64.11 H new ATOM 548 N ARG A 35 7.755 7.687 -2.714 1.00 4.24 N ATOM 549 CA ARG A 35 8.599 8.836 -2.408 1.00 50.40 C ATOM 550 C ARG A 35 9.818 8.275 -1.688 1.00 31.21 C ATOM 551 O ARG A 35 9.859 8.207 -0.453 1.00 12.41 O ATOM 552 CB ARG A 35 7.841 9.902 -1.610 1.00 62.43 C ATOM 553 CG ARG A 35 6.644 10.465 -2.394 1.00 64.43 C ATOM 554 CD ARG A 35 6.244 11.804 -1.778 1.00 70.52 C ATOM 555 NE ARG A 35 4.976 12.322 -2.317 1.00 33.01 N ATOM 556 CZ ARG A 35 4.812 13.169 -3.339 1.00 25.31 C ATOM 557 NH1 ARG A 35 5.841 13.566 -4.074 1.00 50.43 N ATOM 558 NH2 ARG A 35 3.598 13.617 -3.619 1.00 41.11 N ATOM 0 H ARG A 35 7.334 7.263 -1.888 1.00 4.24 H new ATOM 0 HA ARG A 35 8.913 9.365 -3.308 1.00 50.40 H new ATOM 0 HB2 ARG A 35 7.490 9.472 -0.672 1.00 62.43 H new ATOM 0 HB3 ARG A 35 8.521 10.714 -1.353 1.00 62.43 H new ATOM 0 HG2 ARG A 35 6.907 10.595 -3.444 1.00 64.43 H new ATOM 0 HG3 ARG A 35 5.807 9.767 -2.359 1.00 64.43 H new ATOM 0 HD2 ARG A 35 6.155 11.690 -0.698 1.00 70.52 H new ATOM 0 HD3 ARG A 35 7.035 12.532 -1.958 1.00 70.52 H new ATOM 0 HE ARG A 35 4.125 11.998 -1.858 1.00 33.01 H new ATOM 0 HH11 ARG A 35 6.779 13.225 -3.864 1.00 50.43 H new ATOM 0 HH12 ARG A 35 5.695 14.213 -4.849 1.00 50.43 H new ATOM 0 HH21 ARG A 35 2.801 13.316 -3.058 1.00 41.11 H new ATOM 0 HH22 ARG A 35 3.460 14.263 -4.396 1.00 41.11 H new ATOM 572 N ALA A 36 10.817 7.861 -2.472 1.00 12.10 N ATOM 573 CA ALA A 36 12.050 7.279 -1.951 1.00 23.22 C ATOM 574 C ALA A 36 12.801 8.201 -0.997 1.00 11.23 C ATOM 575 O ALA A 36 13.550 7.696 -0.166 1.00 21.04 O ATOM 576 CB ALA A 36 12.979 6.851 -3.080 1.00 73.40 C ATOM 0 H ALA A 36 10.790 7.922 -3.490 1.00 12.10 H new ATOM 0 HA ALA A 36 11.738 6.405 -1.380 1.00 23.22 H new ATOM 0 HB1 ALA A 36 13.888 6.422 -2.660 1.00 73.40 H new ATOM 0 HB2 ALA A 36 12.479 6.107 -3.700 1.00 73.40 H new ATOM 0 HB3 ALA A 36 13.235 7.718 -3.689 1.00 73.40 H new ATOM 582 N ASP A 37 12.518 9.506 -1.032 1.00 4.11 N ATOM 583 CA ASP A 37 13.106 10.554 -0.197 1.00 45.41 C ATOM 584 C ASP A 37 13.034 10.197 1.291 1.00 71.13 C ATOM 585 O ASP A 37 13.838 10.679 2.081 1.00 1.45 O ATOM 586 CB ASP A 37 12.359 11.867 -0.455 1.00 12.13 C ATOM 587 CG ASP A 37 12.687 12.482 -1.813 1.00 24.45 C ATOM 588 OD1 ASP A 37 12.343 11.859 -2.841 1.00 54.05 O ATOM 589 OD2 ASP A 37 13.233 13.612 -1.839 1.00 40.04 O ATOM 0 H ASP A 37 11.830 9.881 -1.685 1.00 4.11 H new ATOM 0 HA ASP A 37 14.159 10.658 -0.458 1.00 45.41 H new ATOM 0 HB2 ASP A 37 11.286 11.686 -0.394 1.00 12.13 H new ATOM 0 HB3 ASP A 37 12.608 12.581 0.331 1.00 12.13 H new ATOM 594 N LYS A 38 12.032 9.402 1.683 1.00 4.54 N ATOM 595 CA LYS A 38 11.823 8.908 3.044 1.00 70.04 C ATOM 596 C LYS A 38 11.540 7.396 3.004 1.00 71.14 C ATOM 597 O LYS A 38 11.271 6.802 4.048 1.00 61.42 O ATOM 598 CB LYS A 38 10.761 9.727 3.796 1.00 42.44 C ATOM 599 CG LYS A 38 11.302 11.083 4.280 1.00 24.15 C ATOM 600 CD LYS A 38 10.329 11.761 5.257 1.00 11.53 C ATOM 601 CE LYS A 38 10.819 13.170 5.614 1.00 25.44 C ATOM 602 NZ LYS A 38 10.057 13.771 6.729 1.00 74.01 N ATOM 0 H LYS A 38 11.318 9.074 1.033 1.00 4.54 H new ATOM 0 HA LYS A 38 12.734 9.048 3.626 1.00 70.04 H new ATOM 0 HB2 LYS A 38 9.904 9.893 3.143 1.00 42.44 H new ATOM 0 HB3 LYS A 38 10.404 9.155 4.652 1.00 42.44 H new ATOM 0 HG2 LYS A 38 12.266 10.938 4.767 1.00 24.15 H new ATOM 0 HG3 LYS A 38 11.472 11.735 3.423 1.00 24.15 H new ATOM 0 HD2 LYS A 38 9.336 11.817 4.810 1.00 11.53 H new ATOM 0 HD3 LYS A 38 10.237 11.161 6.163 1.00 11.53 H new ATOM 0 HE2 LYS A 38 11.875 13.127 5.882 1.00 25.44 H new ATOM 0 HE3 LYS A 38 10.739 13.812 4.737 1.00 25.44 H new ATOM 0 HZ1 LYS A 38 10.428 14.722 6.930 1.00 74.01 H new ATOM 0 HZ2 LYS A 38 9.053 13.839 6.466 1.00 74.01 H new ATOM 0 HZ3 LYS A 38 10.153 13.175 7.576 1.00 74.01 H new ATOM 616 N GLY A 39 11.588 6.768 1.823 1.00 74.23 N ATOM 617 CA GLY A 39 11.353 5.352 1.576 1.00 15.15 C ATOM 618 C GLY A 39 9.966 4.966 2.039 1.00 4.23 C ATOM 619 O GLY A 39 9.814 4.056 2.853 1.00 33.23 O ATOM 0 H GLY A 39 11.806 7.273 0.964 1.00 74.23 H new ATOM 0 HA2 GLY A 39 11.463 5.137 0.513 1.00 15.15 H new ATOM 0 HA3 GLY A 39 12.099 4.755 2.100 1.00 15.15 H new ATOM 623 N ILE A 40 8.966 5.685 1.535 1.00 44.01 N ATOM 624 CA ILE A 40 7.567 5.493 1.851 1.00 54.35 C ATOM 625 C ILE A 40 6.736 5.588 0.576 1.00 53.12 C ATOM 626 O ILE A 40 7.156 6.216 -0.399 1.00 2.31 O ATOM 627 CB ILE A 40 7.094 6.536 2.893 1.00 73.03 C ATOM 628 CG1 ILE A 40 7.707 7.923 2.653 1.00 55.42 C ATOM 629 CG2 ILE A 40 7.404 6.096 4.331 1.00 61.12 C ATOM 630 CD1 ILE A 40 6.917 9.081 3.279 1.00 65.14 C ATOM 0 H ILE A 40 9.122 6.444 0.871 1.00 44.01 H new ATOM 0 HA ILE A 40 7.434 4.502 2.286 1.00 54.35 H new ATOM 0 HB ILE A 40 6.014 6.604 2.765 1.00 73.03 H new ATOM 0 HG12 ILE A 40 8.721 7.933 3.052 1.00 55.42 H new ATOM 0 HG13 ILE A 40 7.786 8.091 1.579 1.00 55.42 H new ATOM 0 HG21 ILE A 40 7.055 6.858 5.028 1.00 61.12 H new ATOM 0 HG22 ILE A 40 6.898 5.154 4.540 1.00 61.12 H new ATOM 0 HG23 ILE A 40 8.480 5.964 4.447 1.00 61.12 H new ATOM 0 HD11 ILE A 40 7.419 10.024 3.062 1.00 65.14 H new ATOM 0 HD12 ILE A 40 5.910 9.102 2.862 1.00 65.14 H new ATOM 0 HD13 ILE A 40 6.860 8.941 4.358 1.00 65.14 H new ATOM 642 N ALA A 41 5.563 4.963 0.584 1.00 63.33 N ATOM 643 CA ALA A 41 4.615 4.938 -0.510 1.00 11.20 C ATOM 644 C ALA A 41 3.217 5.203 0.037 1.00 61.35 C ATOM 645 O ALA A 41 2.934 4.955 1.213 1.00 3.32 O ATOM 646 CB ALA A 41 4.658 3.589 -1.239 1.00 1.35 C ATOM 0 H ALA A 41 5.238 4.437 1.395 1.00 63.33 H new ATOM 0 HA ALA A 41 4.879 5.713 -1.230 1.00 11.20 H new ATOM 0 HB1 ALA A 41 3.937 3.594 -2.057 1.00 1.35 H new ATOM 0 HB2 ALA A 41 5.659 3.423 -1.638 1.00 1.35 H new ATOM 0 HB3 ALA A 41 4.409 2.790 -0.541 1.00 1.35 H new ATOM 652 N PHE A 42 2.351 5.710 -0.833 1.00 14.25 N ATOM 653 CA PHE A 42 0.964 6.030 -0.539 1.00 43.32 C ATOM 654 C PHE A 42 0.138 5.286 -1.566 1.00 52.12 C ATOM 655 O PHE A 42 0.287 5.523 -2.774 1.00 22.42 O ATOM 656 CB PHE A 42 0.715 7.539 -0.636 1.00 54.02 C ATOM 657 CG PHE A 42 1.332 8.348 0.481 1.00 22.21 C ATOM 658 CD1 PHE A 42 0.728 8.357 1.752 1.00 1.01 C ATOM 659 CD2 PHE A 42 2.505 9.093 0.253 1.00 33.34 C ATOM 660 CE1 PHE A 42 1.297 9.104 2.796 1.00 25.05 C ATOM 661 CE2 PHE A 42 3.073 9.840 1.299 1.00 50.41 C ATOM 662 CZ PHE A 42 2.469 9.846 2.569 1.00 32.23 C ATOM 0 H PHE A 42 2.608 5.916 -1.798 1.00 14.25 H new ATOM 0 HA PHE A 42 0.699 5.736 0.477 1.00 43.32 H new ATOM 0 HB2 PHE A 42 1.107 7.899 -1.587 1.00 54.02 H new ATOM 0 HB3 PHE A 42 -0.360 7.717 -0.646 1.00 54.02 H new ATOM 0 HD1 PHE A 42 -0.174 7.789 1.925 1.00 1.01 H new ATOM 0 HD2 PHE A 42 2.967 9.090 -0.723 1.00 33.34 H new ATOM 0 HE1 PHE A 42 0.835 9.108 3.772 1.00 25.05 H new ATOM 0 HE2 PHE A 42 3.974 10.410 1.127 1.00 50.41 H new ATOM 0 HZ PHE A 42 2.906 10.422 3.371 1.00 32.23 H new ATOM 672 N LEU A 43 -0.714 4.385 -1.087 1.00 52.14 N ATOM 673 CA LEU A 43 -1.575 3.572 -1.921 1.00 41.05 C ATOM 674 C LEU A 43 -3.002 3.857 -1.510 1.00 31.14 C ATOM 675 O LEU A 43 -3.415 3.520 -0.404 1.00 24.04 O ATOM 676 CB LEU A 43 -1.203 2.094 -1.829 1.00 52.52 C ATOM 677 CG LEU A 43 0.217 1.823 -2.357 1.00 13.31 C ATOM 678 CD1 LEU A 43 1.246 1.763 -1.225 1.00 34.32 C ATOM 679 CD2 LEU A 43 0.242 0.487 -3.082 1.00 55.45 C ATOM 0 H LEU A 43 -0.823 4.201 -0.090 1.00 52.14 H new ATOM 0 HA LEU A 43 -1.452 3.825 -2.974 1.00 41.05 H new ATOM 0 HB2 LEU A 43 -1.273 1.766 -0.792 1.00 52.52 H new ATOM 0 HB3 LEU A 43 -1.920 1.503 -2.399 1.00 52.52 H new ATOM 0 HG LEU A 43 0.476 2.643 -3.027 1.00 13.31 H new ATOM 0 HD11 LEU A 43 2.235 1.570 -1.642 1.00 34.32 H new ATOM 0 HD12 LEU A 43 1.256 2.714 -0.692 1.00 34.32 H new ATOM 0 HD13 LEU A 43 0.981 0.963 -0.534 1.00 34.32 H new ATOM 0 HD21 LEU A 43 1.248 0.295 -3.456 1.00 55.45 H new ATOM 0 HD22 LEU A 43 -0.047 -0.307 -2.393 1.00 55.45 H new ATOM 0 HD23 LEU A 43 -0.457 0.513 -3.918 1.00 55.45 H new ATOM 691 N GLU A 44 -3.693 4.620 -2.342 1.00 73.40 N ATOM 692 CA GLU A 44 -5.075 5.015 -2.117 1.00 54.43 C ATOM 693 C GLU A 44 -5.992 3.911 -2.620 1.00 43.02 C ATOM 694 O GLU A 44 -5.614 3.145 -3.513 1.00 34.44 O ATOM 695 CB GLU A 44 -5.392 6.289 -2.916 1.00 10.55 C ATOM 696 CG GLU A 44 -4.362 7.418 -2.757 1.00 40.04 C ATOM 697 CD GLU A 44 -4.718 8.656 -3.578 1.00 55.44 C ATOM 698 OE1 GLU A 44 -5.155 8.523 -4.747 1.00 12.41 O ATOM 699 OE2 GLU A 44 -4.484 9.764 -3.049 1.00 41.24 O ATOM 0 H GLU A 44 -3.302 4.989 -3.209 1.00 73.40 H new ATOM 0 HA GLU A 44 -5.224 5.193 -1.052 1.00 54.43 H new ATOM 0 HB2 GLU A 44 -5.467 6.030 -3.972 1.00 10.55 H new ATOM 0 HB3 GLU A 44 -6.369 6.661 -2.608 1.00 10.55 H new ATOM 0 HG2 GLU A 44 -4.289 7.693 -1.705 1.00 40.04 H new ATOM 0 HG3 GLU A 44 -3.380 7.055 -3.061 1.00 40.04 H new ATOM 706 N PHE A 45 -7.206 3.875 -2.084 1.00 43.40 N ATOM 707 CA PHE A 45 -8.251 2.932 -2.422 1.00 54.30 C ATOM 708 C PHE A 45 -9.562 3.710 -2.369 1.00 50.41 C ATOM 709 O PHE A 45 -9.717 4.599 -1.522 1.00 22.22 O ATOM 710 CB PHE A 45 -8.280 1.774 -1.406 1.00 73.24 C ATOM 711 CG PHE A 45 -7.105 0.812 -1.478 1.00 64.20 C ATOM 712 CD1 PHE A 45 -5.850 1.169 -0.945 1.00 74.55 C ATOM 713 CD2 PHE A 45 -7.264 -0.455 -2.069 1.00 25.51 C ATOM 714 CE1 PHE A 45 -4.763 0.282 -1.026 1.00 14.12 C ATOM 715 CE2 PHE A 45 -6.184 -1.354 -2.118 1.00 4.40 C ATOM 716 CZ PHE A 45 -4.931 -0.988 -1.599 1.00 42.12 C ATOM 0 H PHE A 45 -7.497 4.539 -1.366 1.00 43.40 H new ATOM 0 HA PHE A 45 -8.085 2.497 -3.407 1.00 54.30 H new ATOM 0 HB2 PHE A 45 -8.321 2.196 -0.402 1.00 73.24 H new ATOM 0 HB3 PHE A 45 -9.200 1.208 -1.552 1.00 73.24 H new ATOM 0 HD1 PHE A 45 -5.723 2.131 -0.471 1.00 74.55 H new ATOM 0 HD2 PHE A 45 -8.219 -0.738 -2.486 1.00 25.51 H new ATOM 0 HE1 PHE A 45 -3.796 0.578 -0.646 1.00 14.12 H new ATOM 0 HE2 PHE A 45 -6.319 -2.331 -2.557 1.00 4.40 H new ATOM 0 HZ PHE A 45 -4.102 -1.679 -1.641 1.00 42.12 H new ATOM 726 N ASP A 46 -10.496 3.400 -3.260 1.00 21.23 N ATOM 727 CA ASP A 46 -11.820 4.037 -3.300 1.00 74.23 C ATOM 728 C ASP A 46 -12.836 3.084 -2.676 1.00 41.12 C ATOM 729 O ASP A 46 -13.096 2.014 -3.237 1.00 13.45 O ATOM 730 CB ASP A 46 -12.242 4.444 -4.712 1.00 55.21 C ATOM 731 CG ASP A 46 -13.677 4.990 -4.691 1.00 24.10 C ATOM 732 OD1 ASP A 46 -14.023 5.733 -3.744 1.00 50.04 O ATOM 733 OD2 ASP A 46 -14.452 4.653 -5.614 1.00 41.20 O ATOM 0 H ASP A 46 -10.361 2.694 -3.984 1.00 21.23 H new ATOM 0 HA ASP A 46 -11.772 4.964 -2.729 1.00 74.23 H new ATOM 0 HB2 ASP A 46 -11.561 5.201 -5.100 1.00 55.21 H new ATOM 0 HB3 ASP A 46 -12.180 3.586 -5.381 1.00 55.21 H new ATOM 738 N ALA A 47 -13.363 3.418 -1.501 1.00 42.22 N ATOM 739 CA ALA A 47 -14.347 2.625 -0.779 1.00 5.35 C ATOM 740 C ALA A 47 -15.693 2.651 -1.481 1.00 13.21 C ATOM 741 O ALA A 47 -16.481 1.720 -1.303 1.00 22.11 O ATOM 742 CB ALA A 47 -14.528 3.135 0.655 1.00 73.21 C ATOM 0 H ALA A 47 -13.107 4.276 -1.012 1.00 42.22 H new ATOM 0 HA ALA A 47 -13.971 1.602 -0.753 1.00 5.35 H new ATOM 0 HB1 ALA A 47 -15.269 2.522 1.168 1.00 73.21 H new ATOM 0 HB2 ALA A 47 -13.578 3.075 1.185 1.00 73.21 H new ATOM 0 HB3 ALA A 47 -14.866 4.171 0.633 1.00 73.21 H new ATOM 748 N ASP A 48 -15.985 3.717 -2.230 1.00 61.30 N ATOM 749 CA ASP A 48 -17.242 3.845 -2.963 1.00 3.30 C ATOM 750 C ASP A 48 -17.311 2.723 -4.004 1.00 53.52 C ATOM 751 O ASP A 48 -18.378 2.162 -4.273 1.00 75.40 O ATOM 752 CB ASP A 48 -17.301 5.226 -3.636 1.00 44.01 C ATOM 753 CG ASP A 48 -18.717 5.701 -3.944 1.00 63.32 C ATOM 754 OD1 ASP A 48 -19.561 4.925 -4.437 1.00 12.24 O ATOM 755 OD2 ASP A 48 -19.017 6.893 -3.704 1.00 43.02 O ATOM 0 H ASP A 48 -15.357 4.513 -2.344 1.00 61.30 H new ATOM 0 HA ASP A 48 -18.094 3.759 -2.288 1.00 3.30 H new ATOM 0 HB2 ASP A 48 -16.816 5.956 -2.989 1.00 44.01 H new ATOM 0 HB3 ASP A 48 -16.729 5.193 -4.563 1.00 44.01 H new ATOM 760 N LYS A 49 -16.145 2.341 -4.546 1.00 53.15 N ATOM 761 CA LYS A 49 -16.000 1.299 -5.556 1.00 32.21 C ATOM 762 C LYS A 49 -16.450 -0.083 -5.089 1.00 33.25 C ATOM 763 O LYS A 49 -16.768 -0.885 -5.970 1.00 34.20 O ATOM 764 CB LYS A 49 -14.548 1.267 -6.073 1.00 34.22 C ATOM 765 CG LYS A 49 -14.496 1.147 -7.604 1.00 1.52 C ATOM 766 CD LYS A 49 -13.077 1.390 -8.134 1.00 15.05 C ATOM 767 CE LYS A 49 -13.076 1.395 -9.666 1.00 61.20 C ATOM 768 NZ LYS A 49 -11.764 1.779 -10.225 1.00 1.51 N ATOM 0 H LYS A 49 -15.256 2.765 -4.282 1.00 53.15 H new ATOM 0 HA LYS A 49 -16.674 1.559 -6.372 1.00 32.21 H new ATOM 0 HB2 LYS A 49 -14.030 2.174 -5.761 1.00 34.22 H new ATOM 0 HB3 LYS A 49 -14.019 0.427 -5.623 1.00 34.22 H new ATOM 0 HG2 LYS A 49 -14.834 0.155 -7.905 1.00 1.52 H new ATOM 0 HG3 LYS A 49 -15.182 1.867 -8.051 1.00 1.52 H new ATOM 0 HD2 LYS A 49 -12.700 2.342 -7.760 1.00 15.05 H new ATOM 0 HD3 LYS A 49 -12.406 0.614 -7.766 1.00 15.05 H new ATOM 0 HE2 LYS A 49 -13.348 0.404 -10.030 1.00 61.20 H new ATOM 0 HE3 LYS A 49 -13.838 2.087 -10.025 1.00 61.20 H new ATOM 0 HZ1 LYS A 49 -11.813 1.768 -11.264 1.00 1.51 H new ATOM 0 HZ2 LYS A 49 -11.515 2.735 -9.900 1.00 1.51 H new ATOM 0 HZ3 LYS A 49 -11.040 1.105 -9.905 1.00 1.51 H new ATOM 782 N ASP A 50 -16.481 -0.383 -3.783 1.00 45.21 N ATOM 783 CA ASP A 50 -16.904 -1.689 -3.269 1.00 30.22 C ATOM 784 C ASP A 50 -17.164 -1.621 -1.758 1.00 14.20 C ATOM 785 O ASP A 50 -16.251 -1.775 -0.943 1.00 72.22 O ATOM 786 CB ASP A 50 -15.841 -2.751 -3.580 1.00 35.40 C ATOM 787 CG ASP A 50 -16.312 -4.166 -3.255 1.00 51.11 C ATOM 788 OD1 ASP A 50 -17.244 -4.371 -2.442 1.00 31.43 O ATOM 789 OD2 ASP A 50 -15.668 -5.095 -3.788 1.00 50.53 O ATOM 0 H ASP A 50 -16.212 0.277 -3.053 1.00 45.21 H new ATOM 0 HA ASP A 50 -17.835 -1.968 -3.763 1.00 30.22 H new ATOM 0 HB2 ASP A 50 -15.574 -2.694 -4.635 1.00 35.40 H new ATOM 0 HB3 ASP A 50 -14.938 -2.533 -3.011 1.00 35.40 H new ATOM 794 N ARG A 51 -18.429 -1.450 -1.366 1.00 62.31 N ATOM 795 CA ARG A 51 -18.862 -1.339 0.030 1.00 11.04 C ATOM 796 C ARG A 51 -18.420 -2.436 0.988 1.00 61.21 C ATOM 797 O ARG A 51 -18.246 -2.126 2.169 1.00 22.01 O ATOM 798 CB ARG A 51 -20.399 -1.261 0.105 1.00 13.31 C ATOM 799 CG ARG A 51 -20.922 -0.058 0.898 1.00 13.21 C ATOM 800 CD ARG A 51 -20.605 -0.049 2.395 1.00 32.13 C ATOM 801 NE ARG A 51 -21.165 1.159 3.008 1.00 55.32 N ATOM 802 CZ ARG A 51 -21.352 1.404 4.305 1.00 50.02 C ATOM 803 NH1 ARG A 51 -20.883 0.576 5.231 1.00 74.50 N ATOM 804 NH2 ARG A 51 -22.021 2.496 4.645 1.00 22.30 N ATOM 0 H ARG A 51 -19.202 -1.383 -2.029 1.00 62.31 H new ATOM 0 HA ARG A 51 -18.361 -0.431 0.364 1.00 11.04 H new ATOM 0 HB2 ARG A 51 -20.801 -1.219 -0.907 1.00 13.31 H new ATOM 0 HB3 ARG A 51 -20.778 -2.176 0.560 1.00 13.31 H new ATOM 0 HG2 ARG A 51 -20.512 0.849 0.455 1.00 13.21 H new ATOM 0 HG3 ARG A 51 -22.004 -0.011 0.776 1.00 13.21 H new ATOM 0 HD2 ARG A 51 -21.021 -0.937 2.871 1.00 32.13 H new ATOM 0 HD3 ARG A 51 -19.526 -0.081 2.549 1.00 32.13 H new ATOM 0 HE ARG A 51 -21.445 1.900 2.366 1.00 55.32 H new ATOM 0 HH11 ARG A 51 -20.371 -0.262 4.954 1.00 74.50 H new ATOM 0 HH12 ARG A 51 -21.034 0.778 6.219 1.00 74.50 H new ATOM 0 HH21 ARG A 51 -22.377 3.122 3.922 1.00 22.30 H new ATOM 0 HH22 ARG A 51 -22.180 2.711 5.629 1.00 22.30 H new ATOM 818 N THR A 52 -18.254 -3.685 0.558 1.00 34.14 N ATOM 819 CA THR A 52 -17.854 -4.762 1.470 1.00 20.45 C ATOM 820 C THR A 52 -16.511 -5.398 1.104 1.00 41.15 C ATOM 821 O THR A 52 -15.906 -6.110 1.913 1.00 60.43 O ATOM 822 CB THR A 52 -19.024 -5.736 1.693 1.00 51.11 C ATOM 823 OG1 THR A 52 -19.763 -5.977 0.505 1.00 70.33 O ATOM 824 CG2 THR A 52 -19.987 -5.151 2.733 1.00 32.34 C ATOM 0 H THR A 52 -18.389 -3.978 -0.410 1.00 34.14 H new ATOM 0 HA THR A 52 -17.641 -4.332 2.449 1.00 20.45 H new ATOM 0 HB THR A 52 -18.591 -6.678 2.031 1.00 51.11 H new ATOM 0 HG1 THR A 52 -20.494 -6.602 0.695 1.00 70.33 H new ATOM 0 HG21 THR A 52 -20.816 -5.841 2.891 1.00 32.34 H new ATOM 0 HG22 THR A 52 -19.458 -4.999 3.674 1.00 32.34 H new ATOM 0 HG23 THR A 52 -20.373 -4.197 2.375 1.00 32.34 H new ATOM 832 N GLY A 53 -15.979 -5.061 -0.069 1.00 64.32 N ATOM 833 CA GLY A 53 -14.708 -5.553 -0.560 1.00 43.21 C ATOM 834 C GLY A 53 -13.592 -4.564 -0.254 1.00 44.20 C ATOM 835 O GLY A 53 -12.430 -4.965 -0.299 1.00 1.43 O ATOM 0 H GLY A 53 -16.438 -4.420 -0.717 1.00 64.32 H new ATOM 0 HA2 GLY A 53 -14.483 -6.516 -0.101 1.00 43.21 H new ATOM 0 HA3 GLY A 53 -14.768 -5.719 -1.636 1.00 43.21 H new ATOM 839 N ILE A 54 -13.890 -3.292 0.058 1.00 63.11 N ATOM 840 CA ILE A 54 -12.856 -2.309 0.404 1.00 75.41 C ATOM 841 C ILE A 54 -12.092 -2.847 1.620 1.00 71.13 C ATOM 842 O ILE A 54 -10.869 -2.740 1.686 1.00 2.32 O ATOM 843 CB ILE A 54 -13.457 -0.904 0.657 1.00 53.32 C ATOM 844 CG1 ILE A 54 -12.378 0.100 1.129 1.00 72.14 C ATOM 845 CG2 ILE A 54 -14.585 -0.889 1.706 1.00 11.35 C ATOM 846 CD1 ILE A 54 -11.258 0.382 0.131 1.00 40.03 C ATOM 0 H ILE A 54 -14.840 -2.922 0.077 1.00 63.11 H new ATOM 0 HA ILE A 54 -12.168 -2.178 -0.431 1.00 75.41 H new ATOM 0 HB ILE A 54 -13.871 -0.612 -0.308 1.00 53.32 H new ATOM 0 HG12 ILE A 54 -12.867 1.043 1.375 1.00 72.14 H new ATOM 0 HG13 ILE A 54 -11.933 -0.278 2.050 1.00 72.14 H new ATOM 0 HG21 ILE A 54 -14.955 0.129 1.828 1.00 11.35 H new ATOM 0 HG22 ILE A 54 -15.399 -1.533 1.374 1.00 11.35 H new ATOM 0 HG23 ILE A 54 -14.200 -1.252 2.659 1.00 11.35 H new ATOM 0 HD11 ILE A 54 -10.558 1.097 0.562 1.00 40.03 H new ATOM 0 HD12 ILE A 54 -10.734 -0.545 -0.099 1.00 40.03 H new ATOM 0 HD13 ILE A 54 -11.682 0.796 -0.784 1.00 40.03 H new ATOM 858 N GLN A 55 -12.826 -3.465 2.548 1.00 44.52 N ATOM 859 CA GLN A 55 -12.330 -4.075 3.763 1.00 63.34 C ATOM 860 C GLN A 55 -11.259 -5.089 3.352 1.00 11.33 C ATOM 861 O GLN A 55 -10.092 -4.911 3.676 1.00 11.15 O ATOM 862 CB GLN A 55 -13.551 -4.664 4.496 1.00 4.31 C ATOM 863 CG GLN A 55 -13.263 -5.418 5.792 1.00 11.04 C ATOM 864 CD GLN A 55 -12.636 -6.776 5.524 1.00 23.22 C ATOM 865 OE1 GLN A 55 -13.275 -7.669 4.971 1.00 53.41 O ATOM 866 NE2 GLN A 55 -11.361 -6.924 5.816 1.00 33.14 N ATOM 0 H GLN A 55 -13.838 -3.553 2.457 1.00 44.52 H new ATOM 0 HA GLN A 55 -11.850 -3.388 4.460 1.00 63.34 H new ATOM 0 HB2 GLN A 55 -14.241 -3.850 4.720 1.00 4.31 H new ATOM 0 HB3 GLN A 55 -14.066 -5.340 3.814 1.00 4.31 H new ATOM 0 HG2 GLN A 55 -12.595 -4.826 6.417 1.00 11.04 H new ATOM 0 HG3 GLN A 55 -14.190 -5.549 6.351 1.00 11.04 H new ATOM 0 HE21 GLN A 55 -10.852 -6.169 6.275 1.00 33.14 H new ATOM 0 HE22 GLN A 55 -10.882 -7.794 5.583 1.00 33.14 H new ATOM 875 N ARG A 56 -11.629 -6.109 2.562 1.00 61.25 N ATOM 876 CA ARG A 56 -10.688 -7.132 2.107 1.00 62.03 C ATOM 877 C ARG A 56 -9.444 -6.510 1.489 1.00 42.42 C ATOM 878 O ARG A 56 -8.334 -6.901 1.838 1.00 72.24 O ATOM 879 CB ARG A 56 -11.320 -8.082 1.083 1.00 35.54 C ATOM 880 CG ARG A 56 -12.475 -8.936 1.624 1.00 63.43 C ATOM 881 CD ARG A 56 -12.520 -10.209 0.777 1.00 64.55 C ATOM 882 NE ARG A 56 -13.631 -11.107 1.111 1.00 30.43 N ATOM 883 CZ ARG A 56 -13.769 -12.329 0.582 1.00 70.13 C ATOM 884 NH1 ARG A 56 -12.816 -12.850 -0.186 1.00 34.35 N ATOM 885 NH2 ARG A 56 -14.864 -13.036 0.820 1.00 13.31 N ATOM 0 H ARG A 56 -12.582 -6.243 2.225 1.00 61.25 H new ATOM 0 HA ARG A 56 -10.411 -7.700 2.995 1.00 62.03 H new ATOM 0 HB2 ARG A 56 -11.685 -7.495 0.240 1.00 35.54 H new ATOM 0 HB3 ARG A 56 -10.546 -8.745 0.698 1.00 35.54 H new ATOM 0 HG2 ARG A 56 -12.318 -9.177 2.675 1.00 63.43 H new ATOM 0 HG3 ARG A 56 -13.419 -8.395 1.559 1.00 63.43 H new ATOM 0 HD2 ARG A 56 -12.594 -9.931 -0.274 1.00 64.55 H new ATOM 0 HD3 ARG A 56 -11.581 -10.748 0.899 1.00 64.55 H new ATOM 0 HE ARG A 56 -14.332 -10.785 1.778 1.00 30.43 H new ATOM 0 HH11 ARG A 56 -11.968 -12.317 -0.378 1.00 34.35 H new ATOM 0 HH12 ARG A 56 -12.934 -13.782 -0.583 1.00 34.35 H new ATOM 0 HH21 ARG A 56 -15.603 -12.649 1.407 1.00 13.31 H new ATOM 0 HH22 ARG A 56 -14.968 -13.967 0.416 1.00 13.31 H new ATOM 899 N ARG A 57 -9.617 -5.561 0.565 1.00 50.23 N ATOM 900 CA ARG A 57 -8.509 -4.890 -0.108 1.00 40.33 C ATOM 901 C ARG A 57 -7.548 -4.291 0.915 1.00 13.05 C ATOM 902 O ARG A 57 -6.340 -4.489 0.784 1.00 51.25 O ATOM 903 CB ARG A 57 -9.045 -3.822 -1.067 1.00 14.25 C ATOM 904 CG ARG A 57 -9.840 -4.405 -2.244 1.00 4.31 C ATOM 905 CD ARG A 57 -10.501 -3.245 -2.991 1.00 22.44 C ATOM 906 NE ARG A 57 -11.075 -3.642 -4.280 1.00 61.24 N ATOM 907 CZ ARG A 57 -12.239 -4.266 -4.482 1.00 35.34 C ATOM 908 NH1 ARG A 57 -12.929 -4.773 -3.464 1.00 11.31 N ATOM 909 NH2 ARG A 57 -12.700 -4.384 -5.719 1.00 62.20 N ATOM 0 H ARG A 57 -10.536 -5.237 0.263 1.00 50.23 H new ATOM 0 HA ARG A 57 -7.953 -5.621 -0.695 1.00 40.33 H new ATOM 0 HB2 ARG A 57 -9.683 -3.133 -0.513 1.00 14.25 H new ATOM 0 HB3 ARG A 57 -8.209 -3.240 -1.455 1.00 14.25 H new ATOM 0 HG2 ARG A 57 -9.181 -4.961 -2.911 1.00 4.31 H new ATOM 0 HG3 ARG A 57 -10.594 -5.105 -1.885 1.00 4.31 H new ATOM 0 HD2 ARG A 57 -11.286 -2.819 -2.366 1.00 22.44 H new ATOM 0 HD3 ARG A 57 -9.763 -2.459 -3.155 1.00 22.44 H new ATOM 0 HE ARG A 57 -10.528 -3.418 -5.111 1.00 61.24 H new ATOM 0 HH11 ARG A 57 -12.571 -4.688 -2.513 1.00 11.31 H new ATOM 0 HH12 ARG A 57 -13.816 -5.247 -3.635 1.00 11.31 H new ATOM 0 HH21 ARG A 57 -12.168 -4.001 -6.500 1.00 62.20 H new ATOM 0 HH22 ARG A 57 -13.587 -4.858 -5.890 1.00 62.20 H new ATOM 923 N MET A 58 -8.064 -3.564 1.907 1.00 12.30 N ATOM 924 CA MET A 58 -7.249 -2.956 2.947 1.00 62.40 C ATOM 925 C MET A 58 -6.587 -4.032 3.805 1.00 23.43 C ATOM 926 O MET A 58 -5.406 -3.912 4.101 1.00 32.20 O ATOM 927 CB MET A 58 -8.083 -1.992 3.802 1.00 15.33 C ATOM 928 CG MET A 58 -8.255 -0.653 3.073 1.00 30.23 C ATOM 929 SD MET A 58 -8.543 0.765 4.162 1.00 14.23 S ATOM 930 CE MET A 58 -10.321 0.689 4.419 1.00 52.21 C ATOM 0 H MET A 58 -9.063 -3.383 2.008 1.00 12.30 H new ATOM 0 HA MET A 58 -6.460 -2.374 2.471 1.00 62.40 H new ATOM 0 HB2 MET A 58 -9.059 -2.430 4.009 1.00 15.33 H new ATOM 0 HB3 MET A 58 -7.595 -1.831 4.763 1.00 15.33 H new ATOM 0 HG2 MET A 58 -7.363 -0.461 2.477 1.00 30.23 H new ATOM 0 HG3 MET A 58 -9.091 -0.737 2.378 1.00 30.23 H new ATOM 0 HE1 MET A 58 -10.581 1.235 5.326 1.00 52.21 H new ATOM 0 HE2 MET A 58 -10.831 1.137 3.566 1.00 52.21 H new ATOM 0 HE3 MET A 58 -10.630 -0.351 4.521 1.00 52.21 H new ATOM 940 N ASP A 59 -7.288 -5.107 4.163 1.00 71.14 N ATOM 941 CA ASP A 59 -6.752 -6.206 4.974 1.00 63.21 C ATOM 942 C ASP A 59 -5.549 -6.838 4.279 1.00 23.23 C ATOM 943 O ASP A 59 -4.505 -7.045 4.892 1.00 32.54 O ATOM 944 CB ASP A 59 -7.821 -7.281 5.198 1.00 73.23 C ATOM 945 CG ASP A 59 -8.171 -7.479 6.673 1.00 54.11 C ATOM 946 OD1 ASP A 59 -8.516 -6.479 7.346 1.00 72.32 O ATOM 947 OD2 ASP A 59 -8.189 -8.656 7.106 1.00 42.11 O ATOM 0 H ASP A 59 -8.262 -5.244 3.894 1.00 71.14 H new ATOM 0 HA ASP A 59 -6.445 -5.797 5.937 1.00 63.21 H new ATOM 0 HB2 ASP A 59 -8.723 -7.008 4.650 1.00 73.23 H new ATOM 0 HB3 ASP A 59 -7.470 -8.226 4.784 1.00 73.23 H new ATOM 952 N ILE A 60 -5.685 -7.124 2.983 1.00 62.05 N ATOM 953 CA ILE A 60 -4.645 -7.717 2.150 1.00 73.23 C ATOM 954 C ILE A 60 -3.432 -6.785 2.143 1.00 54.44 C ATOM 955 O ILE A 60 -2.292 -7.256 2.170 1.00 62.05 O ATOM 956 CB ILE A 60 -5.224 -7.990 0.742 1.00 30.45 C ATOM 957 CG1 ILE A 60 -6.287 -9.112 0.794 1.00 25.12 C ATOM 958 CG2 ILE A 60 -4.137 -8.384 -0.272 1.00 31.23 C ATOM 959 CD1 ILE A 60 -7.317 -9.010 -0.338 1.00 40.21 C ATOM 0 H ILE A 60 -6.549 -6.943 2.472 1.00 62.05 H new ATOM 0 HA ILE A 60 -4.308 -8.676 2.543 1.00 73.23 H new ATOM 0 HB ILE A 60 -5.680 -7.057 0.412 1.00 30.45 H new ATOM 0 HG12 ILE A 60 -5.789 -10.080 0.740 1.00 25.12 H new ATOM 0 HG13 ILE A 60 -6.803 -9.072 1.753 1.00 25.12 H new ATOM 0 HG21 ILE A 60 -4.595 -8.565 -1.244 1.00 31.23 H new ATOM 0 HG22 ILE A 60 -3.410 -7.577 -0.358 1.00 31.23 H new ATOM 0 HG23 ILE A 60 -3.635 -9.290 0.067 1.00 31.23 H new ATOM 0 HD11 ILE A 60 -8.037 -9.824 -0.249 1.00 40.21 H new ATOM 0 HD12 ILE A 60 -7.838 -8.055 -0.271 1.00 40.21 H new ATOM 0 HD13 ILE A 60 -6.809 -9.079 -1.300 1.00 40.21 H new ATOM 971 N ALA A 61 -3.658 -5.470 2.085 1.00 4.10 N ATOM 972 CA ALA A 61 -2.580 -4.501 2.099 1.00 60.32 C ATOM 973 C ALA A 61 -1.943 -4.466 3.496 1.00 74.34 C ATOM 974 O ALA A 61 -0.719 -4.418 3.597 1.00 50.31 O ATOM 975 CB ALA A 61 -3.106 -3.127 1.678 1.00 14.34 C ATOM 0 H ALA A 61 -4.589 -5.058 2.028 1.00 4.10 H new ATOM 0 HA ALA A 61 -1.810 -4.790 1.384 1.00 60.32 H new ATOM 0 HB1 ALA A 61 -2.289 -2.405 1.691 1.00 14.34 H new ATOM 0 HB2 ALA A 61 -3.520 -3.189 0.671 1.00 14.34 H new ATOM 0 HB3 ALA A 61 -3.884 -2.807 2.371 1.00 14.34 H new ATOM 981 N LEU A 62 -2.747 -4.520 4.566 1.00 73.12 N ATOM 982 CA LEU A 62 -2.269 -4.490 5.950 1.00 41.53 C ATOM 983 C LEU A 62 -1.418 -5.712 6.259 1.00 52.01 C ATOM 984 O LEU A 62 -0.446 -5.606 7.004 1.00 52.44 O ATOM 985 CB LEU A 62 -3.446 -4.427 6.936 1.00 31.32 C ATOM 986 CG LEU A 62 -4.004 -3.011 7.134 1.00 23.11 C ATOM 987 CD1 LEU A 62 -5.415 -3.094 7.729 1.00 45.24 C ATOM 988 CD2 LEU A 62 -3.095 -2.203 8.072 1.00 33.51 C ATOM 0 H LEU A 62 -3.762 -4.587 4.491 1.00 73.12 H new ATOM 0 HA LEU A 62 -1.659 -3.594 6.065 1.00 41.53 H new ATOM 0 HB2 LEU A 62 -4.245 -5.077 6.578 1.00 31.32 H new ATOM 0 HB3 LEU A 62 -3.123 -4.820 7.900 1.00 31.32 H new ATOM 0 HG LEU A 62 -4.043 -2.510 6.167 1.00 23.11 H new ATOM 0 HD11 LEU A 62 -5.810 -2.088 7.869 1.00 45.24 H new ATOM 0 HD12 LEU A 62 -6.064 -3.648 7.051 1.00 45.24 H new ATOM 0 HD13 LEU A 62 -5.375 -3.605 8.691 1.00 45.24 H new ATOM 0 HD21 LEU A 62 -3.505 -1.201 8.202 1.00 33.51 H new ATOM 0 HD22 LEU A 62 -3.038 -2.700 9.040 1.00 33.51 H new ATOM 0 HD23 LEU A 62 -2.097 -2.133 7.640 1.00 33.51 H new ATOM 1000 N LEU A 63 -1.753 -6.860 5.666 1.00 20.24 N ATOM 1001 CA LEU A 63 -1.034 -8.114 5.845 1.00 11.22 C ATOM 1002 C LEU A 63 0.405 -8.022 5.326 1.00 3.11 C ATOM 1003 O LEU A 63 1.184 -8.936 5.588 1.00 4.21 O ATOM 1004 CB LEU A 63 -1.810 -9.269 5.180 1.00 73.54 C ATOM 1005 CG LEU A 63 -2.991 -9.782 6.032 1.00 20.31 C ATOM 1006 CD1 LEU A 63 -3.925 -10.638 5.170 1.00 52.21 C ATOM 1007 CD2 LEU A 63 -2.516 -10.624 7.224 1.00 13.34 C ATOM 0 H LEU A 63 -2.550 -6.941 5.035 1.00 20.24 H new ATOM 0 HA LEU A 63 -0.965 -8.320 6.913 1.00 11.22 H new ATOM 0 HB2 LEU A 63 -2.187 -8.935 4.213 1.00 73.54 H new ATOM 0 HB3 LEU A 63 -1.125 -10.094 4.987 1.00 73.54 H new ATOM 0 HG LEU A 63 -3.516 -8.906 6.414 1.00 20.31 H new ATOM 0 HD11 LEU A 63 -4.755 -10.996 5.779 1.00 52.21 H new ATOM 0 HD12 LEU A 63 -4.311 -10.038 4.346 1.00 52.21 H new ATOM 0 HD13 LEU A 63 -3.374 -11.490 4.772 1.00 52.21 H new ATOM 0 HD21 LEU A 63 -3.379 -10.964 7.796 1.00 13.34 H new ATOM 0 HD22 LEU A 63 -1.958 -11.487 6.861 1.00 13.34 H new ATOM 0 HD23 LEU A 63 -1.873 -10.019 7.863 1.00 13.34 H new ATOM 1019 N GLN A 64 0.787 -6.949 4.620 1.00 24.50 N ATOM 1020 CA GLN A 64 2.145 -6.776 4.114 1.00 2.21 C ATOM 1021 C GLN A 64 3.038 -6.131 5.195 1.00 53.32 C ATOM 1022 O GLN A 64 4.238 -5.943 4.987 1.00 14.15 O ATOM 1023 CB GLN A 64 2.142 -5.975 2.802 1.00 25.22 C ATOM 1024 CG GLN A 64 1.162 -6.500 1.737 1.00 3.44 C ATOM 1025 CD GLN A 64 1.227 -8.013 1.520 1.00 42.23 C ATOM 1026 OE1 GLN A 64 2.280 -8.583 1.257 1.00 63.41 O ATOM 1027 NE2 GLN A 64 0.091 -8.690 1.565 1.00 12.24 N ATOM 0 H GLN A 64 0.159 -6.180 4.387 1.00 24.50 H new ATOM 0 HA GLN A 64 2.567 -7.754 3.883 1.00 2.21 H new ATOM 0 HB2 GLN A 64 1.895 -4.937 3.025 1.00 25.22 H new ATOM 0 HB3 GLN A 64 3.149 -5.980 2.385 1.00 25.22 H new ATOM 0 HG2 GLN A 64 0.147 -6.229 2.027 1.00 3.44 H new ATOM 0 HG3 GLN A 64 1.368 -5.999 0.791 1.00 3.44 H new ATOM 0 HE21 GLN A 64 -0.781 -8.209 1.785 1.00 12.24 H new ATOM 0 HE22 GLN A 64 0.087 -9.693 1.380 1.00 12.24 H new ATOM 1036 N HIS A 65 2.478 -5.780 6.359 1.00 74.10 N ATOM 1037 CA HIS A 65 3.194 -5.195 7.473 1.00 72.13 C ATOM 1038 C HIS A 65 4.191 -6.236 7.960 1.00 31.23 C ATOM 1039 O HIS A 65 3.815 -7.345 8.358 1.00 2.42 O ATOM 1040 CB HIS A 65 2.215 -4.793 8.580 1.00 22.11 C ATOM 1041 CG HIS A 65 2.848 -4.037 9.713 1.00 34.01 C ATOM 1042 ND1 HIS A 65 3.936 -3.177 9.590 1.00 12.42 N ATOM 1043 CD2 HIS A 65 2.346 -3.951 10.977 1.00 72.01 C ATOM 1044 CE1 HIS A 65 4.062 -2.577 10.783 1.00 10.54 C ATOM 1045 NE2 HIS A 65 3.131 -3.033 11.636 1.00 74.41 N ATOM 0 H HIS A 65 1.483 -5.904 6.546 1.00 74.10 H new ATOM 0 HA HIS A 65 3.719 -4.288 7.173 1.00 72.13 H new ATOM 0 HB2 HIS A 65 1.424 -4.181 8.146 1.00 22.11 H new ATOM 0 HB3 HIS A 65 1.742 -5.692 8.976 1.00 22.11 H new ATOM 0 HD2 HIS A 65 1.503 -4.493 11.380 1.00 72.01 H new ATOM 0 HE1 HIS A 65 4.807 -1.833 11.023 1.00 10.54 H new ATOM 0 HE2 HIS A 65 3.024 -2.747 12.609 1.00 74.41 H new ATOM 1053 N GLY A 66 5.463 -5.883 7.891 1.00 63.10 N ATOM 1054 CA GLY A 66 6.589 -6.705 8.298 1.00 35.05 C ATOM 1055 C GLY A 66 7.070 -7.672 7.235 1.00 64.11 C ATOM 1056 O GLY A 66 7.892 -8.521 7.582 1.00 60.30 O ATOM 0 H GLY A 66 5.752 -4.973 7.533 1.00 63.10 H new ATOM 0 HA2 GLY A 66 7.416 -6.054 8.581 1.00 35.05 H new ATOM 0 HA3 GLY A 66 6.309 -7.270 9.187 1.00 35.05 H new ATOM 1060 N THR A 67 6.569 -7.642 5.997 1.00 72.10 N ATOM 1061 CA THR A 67 7.082 -8.570 4.999 1.00 75.34 C ATOM 1062 C THR A 67 8.431 -8.023 4.500 1.00 74.34 C ATOM 1063 O THR A 67 8.786 -6.862 4.745 1.00 4.24 O ATOM 1064 CB THR A 67 6.046 -8.853 3.897 1.00 15.12 C ATOM 1065 OG1 THR A 67 5.830 -7.748 3.053 1.00 63.20 O ATOM 1066 CG2 THR A 67 4.720 -9.372 4.455 1.00 61.21 C ATOM 0 H THR A 67 5.837 -7.009 5.674 1.00 72.10 H new ATOM 0 HA THR A 67 7.263 -9.554 5.431 1.00 75.34 H new ATOM 0 HB THR A 67 6.483 -9.646 3.291 1.00 15.12 H new ATOM 0 HG1 THR A 67 5.319 -7.064 3.534 1.00 63.20 H new ATOM 0 HG21 THR A 67 4.026 -9.555 3.634 1.00 61.21 H new ATOM 0 HG22 THR A 67 4.893 -10.301 4.998 1.00 61.21 H new ATOM 0 HG23 THR A 67 4.295 -8.630 5.131 1.00 61.21 H new ATOM 1074 N LEU A 68 9.232 -8.868 3.849 1.00 50.34 N ATOM 1075 CA LEU A 68 10.528 -8.501 3.306 1.00 11.23 C ATOM 1076 C LEU A 68 10.370 -8.290 1.821 1.00 21.25 C ATOM 1077 O LEU A 68 10.139 -9.221 1.047 1.00 40.44 O ATOM 1078 CB LEU A 68 11.577 -9.562 3.631 1.00 23.11 C ATOM 1079 CG LEU A 68 12.545 -8.999 4.672 1.00 45.33 C ATOM 1080 CD1 LEU A 68 13.316 -10.075 5.416 1.00 51.12 C ATOM 1081 CD2 LEU A 68 13.561 -8.092 3.989 1.00 72.43 C ATOM 0 H LEU A 68 8.987 -9.844 3.685 1.00 50.34 H new ATOM 0 HA LEU A 68 10.883 -7.577 3.761 1.00 11.23 H new ATOM 0 HB2 LEU A 68 11.096 -10.463 4.012 1.00 23.11 H new ATOM 0 HB3 LEU A 68 12.118 -9.846 2.728 1.00 23.11 H new ATOM 0 HG LEU A 68 11.934 -8.456 5.393 1.00 45.33 H new ATOM 0 HD11 LEU A 68 13.985 -9.609 6.140 1.00 51.12 H new ATOM 0 HD12 LEU A 68 12.617 -10.729 5.937 1.00 51.12 H new ATOM 0 HD13 LEU A 68 13.901 -10.660 4.706 1.00 51.12 H new ATOM 0 HD21 LEU A 68 14.250 -7.692 4.733 1.00 72.43 H new ATOM 0 HD22 LEU A 68 14.119 -8.664 3.248 1.00 72.43 H new ATOM 0 HD23 LEU A 68 13.042 -7.270 3.496 1.00 72.43 H new ATOM 1093 N LEU A 69 10.445 -7.027 1.460 1.00 12.03 N ATOM 1094 CA LEU A 69 10.324 -6.510 0.107 1.00 24.22 C ATOM 1095 C LEU A 69 11.672 -5.925 -0.279 1.00 63.24 C ATOM 1096 O LEU A 69 12.157 -5.011 0.388 1.00 4.45 O ATOM 1097 CB LEU A 69 9.219 -5.441 0.050 1.00 62.24 C ATOM 1098 CG LEU A 69 9.135 -4.698 -1.301 1.00 11.14 C ATOM 1099 CD1 LEU A 69 8.892 -5.653 -2.473 1.00 1.51 C ATOM 1100 CD2 LEU A 69 8.003 -3.673 -1.254 1.00 62.21 C ATOM 0 H LEU A 69 10.602 -6.286 2.143 1.00 12.03 H new ATOM 0 HA LEU A 69 10.049 -7.300 -0.591 1.00 24.22 H new ATOM 0 HB2 LEU A 69 8.258 -5.914 0.253 1.00 62.24 H new ATOM 0 HB3 LEU A 69 9.390 -4.713 0.843 1.00 62.24 H new ATOM 0 HG LEU A 69 10.094 -4.205 -1.460 1.00 11.14 H new ATOM 0 HD11 LEU A 69 8.840 -5.084 -3.401 1.00 1.51 H new ATOM 0 HD12 LEU A 69 9.710 -6.371 -2.533 1.00 1.51 H new ATOM 0 HD13 LEU A 69 7.953 -6.184 -2.321 1.00 1.51 H new ATOM 0 HD21 LEU A 69 7.946 -3.150 -2.209 1.00 62.21 H new ATOM 0 HD22 LEU A 69 7.059 -4.182 -1.062 1.00 62.21 H new ATOM 0 HD23 LEU A 69 8.196 -2.954 -0.458 1.00 62.21 H new ATOM 1112 N LYS A 70 12.270 -6.434 -1.357 1.00 54.54 N ATOM 1113 CA LYS A 70 13.555 -5.983 -1.881 1.00 63.43 C ATOM 1114 C LYS A 70 14.631 -5.847 -0.798 1.00 1.25 C ATOM 1115 O LYS A 70 15.391 -4.880 -0.767 1.00 51.32 O ATOM 1116 CB LYS A 70 13.321 -4.738 -2.750 1.00 41.43 C ATOM 1117 CG LYS A 70 12.702 -5.074 -4.117 1.00 62.03 C ATOM 1118 CD LYS A 70 13.581 -4.644 -5.295 1.00 51.01 C ATOM 1119 CE LYS A 70 13.394 -3.174 -5.684 1.00 63.15 C ATOM 1120 NZ LYS A 70 14.067 -2.882 -6.966 1.00 42.31 N ATOM 0 H LYS A 70 11.861 -7.192 -1.903 1.00 54.54 H new ATOM 0 HA LYS A 70 13.984 -6.748 -2.529 1.00 63.43 H new ATOM 0 HB2 LYS A 70 12.665 -4.048 -2.219 1.00 41.43 H new ATOM 0 HB3 LYS A 70 14.270 -4.223 -2.902 1.00 41.43 H new ATOM 0 HG2 LYS A 70 12.526 -6.148 -4.176 1.00 62.03 H new ATOM 0 HG3 LYS A 70 11.730 -4.587 -4.199 1.00 62.03 H new ATOM 0 HD2 LYS A 70 14.627 -4.815 -5.041 1.00 51.01 H new ATOM 0 HD3 LYS A 70 13.355 -5.272 -6.157 1.00 51.01 H new ATOM 0 HE2 LYS A 70 12.331 -2.947 -5.766 1.00 63.15 H new ATOM 0 HE3 LYS A 70 13.798 -2.532 -4.901 1.00 63.15 H new ATOM 0 HZ1 LYS A 70 14.539 -1.957 -6.907 1.00 42.31 H new ATOM 0 HZ2 LYS A 70 14.773 -3.619 -7.163 1.00 42.31 H new ATOM 0 HZ3 LYS A 70 13.363 -2.863 -7.731 1.00 42.31 H new ATOM 1134 N GLU A 71 14.698 -6.857 0.071 1.00 62.53 N ATOM 1135 CA GLU A 71 15.648 -7.018 1.170 1.00 53.52 C ATOM 1136 C GLU A 71 15.460 -6.034 2.322 1.00 64.24 C ATOM 1137 O GLU A 71 16.362 -5.854 3.143 1.00 15.11 O ATOM 1138 CB GLU A 71 17.095 -7.087 0.649 1.00 61.04 C ATOM 1139 CG GLU A 71 17.212 -8.116 -0.479 1.00 21.43 C ATOM 1140 CD GLU A 71 18.638 -8.273 -0.968 1.00 2.30 C ATOM 1141 OE1 GLU A 71 19.166 -7.317 -1.582 1.00 4.14 O ATOM 1142 OE2 GLU A 71 19.159 -9.403 -0.852 1.00 33.42 O ATOM 0 H GLU A 71 14.044 -7.638 0.021 1.00 62.53 H new ATOM 0 HA GLU A 71 15.422 -7.982 1.626 1.00 53.52 H new ATOM 0 HB2 GLU A 71 17.405 -6.106 0.288 1.00 61.04 H new ATOM 0 HB3 GLU A 71 17.768 -7.354 1.464 1.00 61.04 H new ATOM 0 HG2 GLU A 71 16.842 -9.080 -0.129 1.00 21.43 H new ATOM 0 HG3 GLU A 71 16.576 -7.814 -1.311 1.00 21.43 H new ATOM 1149 N LYS A 72 14.294 -5.401 2.421 1.00 72.21 N ATOM 1150 CA LYS A 72 13.969 -4.460 3.477 1.00 33.15 C ATOM 1151 C LYS A 72 12.677 -4.904 4.139 1.00 64.42 C ATOM 1152 O LYS A 72 11.685 -5.161 3.461 1.00 71.43 O ATOM 1153 CB LYS A 72 13.806 -3.067 2.876 1.00 53.14 C ATOM 1154 CG LYS A 72 15.148 -2.380 2.597 1.00 43.30 C ATOM 1155 CD LYS A 72 15.835 -1.813 3.842 1.00 43.42 C ATOM 1156 CE LYS A 72 15.003 -0.659 4.407 1.00 33.20 C ATOM 1157 NZ LYS A 72 15.712 0.070 5.464 1.00 12.44 N ATOM 0 H LYS A 72 13.536 -5.534 1.752 1.00 72.21 H new ATOM 0 HA LYS A 72 14.765 -4.430 4.221 1.00 33.15 H new ATOM 0 HB2 LYS A 72 13.241 -3.141 1.947 1.00 53.14 H new ATOM 0 HB3 LYS A 72 13.221 -2.449 3.557 1.00 53.14 H new ATOM 0 HG2 LYS A 72 15.818 -3.096 2.121 1.00 43.30 H new ATOM 0 HG3 LYS A 72 14.988 -1.571 1.884 1.00 43.30 H new ATOM 0 HD2 LYS A 72 15.950 -2.594 4.594 1.00 43.42 H new ATOM 0 HD3 LYS A 72 16.836 -1.463 3.590 1.00 43.42 H new ATOM 0 HE2 LYS A 72 14.747 0.030 3.602 1.00 33.20 H new ATOM 0 HE3 LYS A 72 14.066 -1.049 4.803 1.00 33.20 H new ATOM 0 HZ1 LYS A 72 15.111 0.842 5.817 1.00 12.44 H new ATOM 0 HZ2 LYS A 72 15.934 -0.580 6.245 1.00 12.44 H new ATOM 0 HZ3 LYS A 72 16.594 0.466 5.081 1.00 12.44 H new ATOM 1171 N LYS A 73 12.707 -5.101 5.457 1.00 64.52 N ATOM 1172 CA LYS A 73 11.516 -5.481 6.204 1.00 52.41 C ATOM 1173 C LYS A 73 10.746 -4.167 6.253 1.00 25.44 C ATOM 1174 O LYS A 73 11.252 -3.188 6.811 1.00 44.25 O ATOM 1175 CB LYS A 73 11.912 -6.019 7.578 1.00 52.03 C ATOM 1176 CG LYS A 73 10.725 -6.582 8.376 1.00 44.02 C ATOM 1177 CD LYS A 73 11.087 -7.908 9.065 1.00 21.22 C ATOM 1178 CE LYS A 73 10.865 -9.091 8.119 1.00 72.31 C ATOM 1179 NZ LYS A 73 11.580 -10.306 8.549 1.00 63.11 N ATOM 0 H LYS A 73 13.547 -5.003 6.027 1.00 64.52 H new ATOM 0 HA LYS A 73 10.921 -6.284 5.768 1.00 52.41 H new ATOM 0 HB2 LYS A 73 12.660 -6.802 7.452 1.00 52.03 H new ATOM 0 HB3 LYS A 73 12.380 -5.220 8.152 1.00 52.03 H new ATOM 0 HG2 LYS A 73 10.412 -5.855 9.125 1.00 44.02 H new ATOM 0 HG3 LYS A 73 9.877 -6.737 7.708 1.00 44.02 H new ATOM 0 HD2 LYS A 73 12.128 -7.884 9.386 1.00 21.22 H new ATOM 0 HD3 LYS A 73 10.480 -8.035 9.961 1.00 21.22 H new ATOM 0 HE2 LYS A 73 9.798 -9.305 8.056 1.00 72.31 H new ATOM 0 HE3 LYS A 73 11.194 -8.816 7.117 1.00 72.31 H new ATOM 0 HZ1 LYS A 73 11.395 -11.075 7.874 1.00 63.11 H new ATOM 0 HZ2 LYS A 73 12.601 -10.114 8.584 1.00 63.11 H new ATOM 0 HZ3 LYS A 73 11.249 -10.588 9.494 1.00 63.11 H new ATOM 1193 N ILE A 74 9.588 -4.105 5.620 1.00 44.13 N ATOM 1194 CA ILE A 74 8.794 -2.884 5.558 1.00 21.30 C ATOM 1195 C ILE A 74 7.701 -2.820 6.624 1.00 13.03 C ATOM 1196 O ILE A 74 7.439 -3.796 7.326 1.00 42.11 O ATOM 1197 CB ILE A 74 8.274 -2.660 4.125 1.00 65.52 C ATOM 1198 CG1 ILE A 74 7.091 -3.575 3.758 1.00 54.41 C ATOM 1199 CG2 ILE A 74 9.411 -2.734 3.088 1.00 63.24 C ATOM 1200 CD1 ILE A 74 6.474 -3.164 2.422 1.00 61.03 C ATOM 0 H ILE A 74 9.169 -4.898 5.134 1.00 44.13 H new ATOM 0 HA ILE A 74 9.448 -2.047 5.802 1.00 21.30 H new ATOM 0 HB ILE A 74 7.878 -1.645 4.101 1.00 65.52 H new ATOM 0 HG12 ILE A 74 7.430 -4.609 3.703 1.00 54.41 H new ATOM 0 HG13 ILE A 74 6.334 -3.529 4.541 1.00 54.41 H new ATOM 0 HG21 ILE A 74 9.004 -2.571 2.090 1.00 63.24 H new ATOM 0 HG22 ILE A 74 10.154 -1.967 3.307 1.00 63.24 H new ATOM 0 HG23 ILE A 74 9.881 -3.717 3.132 1.00 63.24 H new ATOM 0 HD11 ILE A 74 5.641 -3.826 2.187 1.00 61.03 H new ATOM 0 HD12 ILE A 74 6.114 -2.137 2.488 1.00 61.03 H new ATOM 0 HD13 ILE A 74 7.227 -3.235 1.637 1.00 61.03 H new ATOM 1212 N ASN A 75 7.085 -1.645 6.758 1.00 25.02 N ATOM 1213 CA ASN A 75 5.996 -1.350 7.691 1.00 3.34 C ATOM 1214 C ASN A 75 4.789 -0.878 6.897 1.00 64.33 C ATOM 1215 O ASN A 75 4.975 -0.234 5.863 1.00 32.03 O ATOM 1216 CB ASN A 75 6.381 -0.252 8.704 1.00 41.12 C ATOM 1217 CG ASN A 75 6.901 1.021 8.050 1.00 1.01 C ATOM 1218 OD1 ASN A 75 8.097 1.194 7.852 1.00 2.13 O ATOM 1219 ND2 ASN A 75 6.054 1.969 7.707 1.00 63.11 N ATOM 0 H ASN A 75 7.343 -0.836 6.193 1.00 25.02 H new ATOM 0 HA ASN A 75 5.775 -2.260 8.249 1.00 3.34 H new ATOM 0 HB2 ASN A 75 5.510 -0.009 9.313 1.00 41.12 H new ATOM 0 HB3 ASN A 75 7.143 -0.642 9.379 1.00 41.12 H new ATOM 0 HD21 ASN A 75 6.397 2.831 7.283 1.00 63.11 H new ATOM 0 HD22 ASN A 75 5.054 1.841 7.865 1.00 63.11 H new ATOM 1226 N VAL A 76 3.578 -1.169 7.381 1.00 50.34 N ATOM 1227 CA VAL A 76 2.322 -0.782 6.749 1.00 13.31 C ATOM 1228 C VAL A 76 1.312 -0.400 7.836 1.00 21.03 C ATOM 1229 O VAL A 76 1.236 -1.075 8.864 1.00 54.40 O ATOM 1230 CB VAL A 76 1.785 -1.922 5.851 1.00 14.33 C ATOM 1231 CG1 VAL A 76 0.471 -1.517 5.167 1.00 72.32 C ATOM 1232 CG2 VAL A 76 2.793 -2.321 4.769 1.00 71.55 C ATOM 0 H VAL A 76 3.445 -1.694 8.245 1.00 50.34 H new ATOM 0 HA VAL A 76 2.488 0.081 6.104 1.00 13.31 H new ATOM 0 HB VAL A 76 1.613 -2.774 6.509 1.00 14.33 H new ATOM 0 HG11 VAL A 76 0.118 -2.338 4.543 1.00 72.32 H new ATOM 0 HG12 VAL A 76 -0.278 -1.289 5.925 1.00 72.32 H new ATOM 0 HG13 VAL A 76 0.640 -0.636 4.547 1.00 72.32 H new ATOM 0 HG21 VAL A 76 2.376 -3.124 4.161 1.00 71.55 H new ATOM 0 HG22 VAL A 76 3.007 -1.460 4.135 1.00 71.55 H new ATOM 0 HG23 VAL A 76 3.715 -2.663 5.239 1.00 71.55 H new ATOM 1242 N GLU A 77 0.539 0.665 7.612 1.00 4.10 N ATOM 1243 CA GLU A 77 -0.499 1.197 8.498 1.00 32.13 C ATOM 1244 C GLU A 77 -1.456 2.076 7.684 1.00 24.32 C ATOM 1245 O GLU A 77 -1.311 2.174 6.465 1.00 40.50 O ATOM 1246 CB GLU A 77 0.074 1.949 9.712 1.00 32.54 C ATOM 1247 CG GLU A 77 0.969 3.136 9.379 1.00 72.22 C ATOM 1248 CD GLU A 77 1.448 3.818 10.656 1.00 21.11 C ATOM 1249 OE1 GLU A 77 2.371 3.275 11.300 1.00 14.02 O ATOM 1250 OE2 GLU A 77 0.905 4.891 11.012 1.00 22.42 O ATOM 0 H GLU A 77 0.626 1.212 6.756 1.00 4.10 H new ATOM 0 HA GLU A 77 -1.050 0.354 8.916 1.00 32.13 H new ATOM 0 HB2 GLU A 77 -0.756 2.301 10.325 1.00 32.54 H new ATOM 0 HB3 GLU A 77 0.643 1.245 10.319 1.00 32.54 H new ATOM 0 HG2 GLU A 77 1.826 2.800 8.795 1.00 72.22 H new ATOM 0 HG3 GLU A 77 0.423 3.849 8.762 1.00 72.22 H new ATOM 1257 N LEU A 78 -2.520 2.598 8.290 1.00 52.12 N ATOM 1258 CA LEU A 78 -3.488 3.466 7.623 1.00 65.32 C ATOM 1259 C LEU A 78 -3.028 4.916 7.706 1.00 35.11 C ATOM 1260 O LEU A 78 -2.375 5.297 8.674 1.00 14.23 O ATOM 1261 CB LEU A 78 -4.834 3.412 8.367 1.00 74.04 C ATOM 1262 CG LEU A 78 -5.816 2.321 7.938 1.00 21.21 C ATOM 1263 CD1 LEU A 78 -6.242 2.464 6.473 1.00 65.12 C ATOM 1264 CD2 LEU A 78 -5.278 0.917 8.192 1.00 11.01 C ATOM 0 H LEU A 78 -2.737 2.428 9.272 1.00 52.12 H new ATOM 0 HA LEU A 78 -3.581 3.131 6.590 1.00 65.32 H new ATOM 0 HB2 LEU A 78 -4.630 3.286 9.430 1.00 74.04 H new ATOM 0 HB3 LEU A 78 -5.326 4.377 8.249 1.00 74.04 H new ATOM 0 HG LEU A 78 -6.697 2.461 8.564 1.00 21.21 H new ATOM 0 HD11 LEU A 78 -6.939 1.666 6.217 1.00 65.12 H new ATOM 0 HD12 LEU A 78 -6.726 3.430 6.328 1.00 65.12 H new ATOM 0 HD13 LEU A 78 -5.364 2.398 5.831 1.00 65.12 H new ATOM 0 HD21 LEU A 78 -6.015 0.181 7.869 1.00 11.01 H new ATOM 0 HD22 LEU A 78 -4.354 0.775 7.632 1.00 11.01 H new ATOM 0 HD23 LEU A 78 -5.081 0.790 9.256 1.00 11.01 H new ATOM 1276 N THR A 79 -3.410 5.741 6.731 1.00 2.44 N ATOM 1277 CA THR A 79 -3.083 7.165 6.722 1.00 41.31 C ATOM 1278 C THR A 79 -4.334 7.860 6.192 1.00 0.43 C ATOM 1279 O THR A 79 -4.460 8.201 5.023 1.00 22.14 O ATOM 1280 CB THR A 79 -1.751 7.419 5.993 1.00 74.12 C ATOM 1281 OG1 THR A 79 -1.281 8.740 6.176 1.00 12.14 O ATOM 1282 CG2 THR A 79 -1.669 7.034 4.513 1.00 43.23 C ATOM 0 H THR A 79 -3.956 5.439 5.924 1.00 2.44 H new ATOM 0 HA THR A 79 -2.868 7.591 7.702 1.00 41.31 H new ATOM 0 HB THR A 79 -1.093 6.708 6.492 1.00 74.12 H new ATOM 0 HG1 THR A 79 -0.433 8.855 5.698 1.00 12.14 H new ATOM 0 HG21 THR A 79 -0.676 7.268 4.131 1.00 43.23 H new ATOM 0 HG22 THR A 79 -1.857 5.966 4.404 1.00 43.23 H new ATOM 0 HG23 THR A 79 -2.416 7.593 3.950 1.00 43.23 H new