USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 484 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 17 THR OG1 : rot 180:sc= 0.0274 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ -160:sc= -0.25 (180deg=-0.819) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.352 X(o=0.35,f=-0.01) USER MOD Single : A 6 HIS : no HD1:sc= -0.0914 X(o=-0.091,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.068) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -66:sc= -0.324 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0302 K(o=-0.03,f=-1.3) USER MOD Single : A 35 ASN : amide:sc= -0.162 X(o=-0.16,f=0.32) USER MOD Single : A 37 ASN : amide:sc= -0.0834 K(o=-0.083,f=-3.4!) USER MOD Single : A 39 THR OG1 : rot -160:sc= -0.742 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.169) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.043 2.852 2.615 1.00 14.31 N ATOM 2 CA LEU A 1 7.882 2.667 1.436 1.00 31.24 C ATOM 3 C LEU A 1 7.511 1.383 0.700 1.00 1.34 C ATOM 4 O LEU A 1 7.172 0.375 1.320 1.00 22.12 O ATOM 5 CB LEU A 1 9.358 2.630 1.837 1.00 14.14 C ATOM 6 CG LEU A 1 9.807 3.692 2.842 1.00 33.32 C ATOM 7 CD1 LEU A 1 11.152 3.320 3.446 1.00 43.24 C ATOM 8 CD2 LEU A 1 9.877 5.059 2.178 1.00 63.13 C ATOM 0 H1 LEU A 1 7.063 3.851 2.902 1.00 14.31 H new ATOM 0 H2 LEU A 1 6.065 2.575 2.392 1.00 14.31 H new ATOM 0 H3 LEU A 1 7.401 2.261 3.392 1.00 14.31 H new ATOM 0 HA LEU A 1 7.715 3.510 0.765 1.00 31.24 H new ATOM 0 HB2 LEU A 1 9.576 1.647 2.255 1.00 14.14 H new ATOM 0 HB3 LEU A 1 9.962 2.733 0.935 1.00 14.14 H new ATOM 0 HG LEU A 1 9.072 3.739 3.646 1.00 33.32 H new ATOM 0 HD11 LEU A 1 11.455 4.087 4.159 1.00 43.24 H new ATOM 0 HD12 LEU A 1 11.068 2.362 3.958 1.00 43.24 H new ATOM 0 HD13 LEU A 1 11.898 3.244 2.655 1.00 43.24 H new ATOM 0 HD21 LEU A 1 10.198 5.802 2.908 1.00 63.13 H new ATOM 0 HD22 LEU A 1 10.590 5.027 1.355 1.00 63.13 H new ATOM 0 HD23 LEU A 1 8.893 5.328 1.795 1.00 63.13 H new ATOM 20 N LYS A 2 7.579 1.427 -0.626 1.00 5.12 N ATOM 21 CA LYS A 2 7.255 0.267 -1.448 1.00 13.51 C ATOM 22 C LYS A 2 7.904 0.377 -2.824 1.00 14.10 C ATOM 23 O LYS A 2 7.294 0.033 -3.836 1.00 64.30 O ATOM 24 CB LYS A 2 5.738 0.131 -1.597 1.00 53.01 C ATOM 25 CG LYS A 2 5.064 1.382 -2.134 1.00 4.20 C ATOM 26 CD LYS A 2 3.689 1.075 -2.703 1.00 65.12 C ATOM 27 CE LYS A 2 3.787 0.408 -4.067 1.00 1.03 C ATOM 28 NZ LYS A 2 2.444 0.128 -4.644 1.00 75.45 N ATOM 0 H LYS A 2 7.856 2.254 -1.155 1.00 5.12 H new ATOM 0 HA LYS A 2 7.647 -0.621 -0.951 1.00 13.51 H new ATOM 0 HB2 LYS A 2 5.520 -0.703 -2.264 1.00 53.01 H new ATOM 0 HB3 LYS A 2 5.307 -0.116 -0.627 1.00 53.01 H new ATOM 0 HG2 LYS A 2 4.972 2.118 -1.335 1.00 4.20 H new ATOM 0 HG3 LYS A 2 5.688 1.828 -2.908 1.00 4.20 H new ATOM 0 HD2 LYS A 2 3.147 0.424 -2.017 1.00 65.12 H new ATOM 0 HD3 LYS A 2 3.115 1.998 -2.788 1.00 65.12 H new ATOM 0 HE2 LYS A 2 4.347 1.050 -4.746 1.00 1.03 H new ATOM 0 HE3 LYS A 2 4.345 -0.524 -3.976 1.00 1.03 H new ATOM 0 HZ1 LYS A 2 2.553 -0.326 -5.573 1.00 75.45 H new ATOM 0 HZ2 LYS A 2 1.918 -0.505 -4.008 1.00 75.45 H new ATOM 0 HZ3 LYS A 2 1.921 1.020 -4.754 1.00 75.45 H new ATOM 42 N GLU A 3 9.143 0.857 -2.852 1.00 51.54 N ATOM 43 CA GLU A 3 9.873 1.011 -4.105 1.00 43.11 C ATOM 44 C GLU A 3 9.052 1.801 -5.120 1.00 44.22 C ATOM 45 O GLU A 3 8.309 1.227 -5.915 1.00 5.10 O ATOM 46 CB GLU A 3 10.235 -0.359 -4.681 1.00 63.34 C ATOM 47 CG GLU A 3 11.520 -0.358 -5.493 1.00 72.31 C ATOM 48 CD GLU A 3 11.265 -0.355 -6.988 1.00 23.20 C ATOM 49 OE1 GLU A 3 11.325 0.733 -7.597 1.00 42.51 O ATOM 50 OE2 GLU A 3 11.006 -1.440 -7.548 1.00 61.55 O ATOM 0 H GLU A 3 9.662 1.146 -2.023 1.00 51.54 H new ATOM 0 HA GLU A 3 10.789 1.563 -3.896 1.00 43.11 H new ATOM 0 HB2 GLU A 3 10.332 -1.073 -3.863 1.00 63.34 H new ATOM 0 HB3 GLU A 3 9.417 -0.706 -5.312 1.00 63.34 H new ATOM 0 HG2 GLU A 3 12.113 0.517 -5.227 1.00 72.31 H new ATOM 0 HG3 GLU A 3 12.112 -1.235 -5.231 1.00 72.31 H new ATOM 57 N ASN A 4 9.193 3.122 -5.086 1.00 13.52 N ATOM 58 CA ASN A 4 8.464 3.992 -6.002 1.00 13.54 C ATOM 59 C ASN A 4 8.835 5.455 -5.774 1.00 71.32 C ATOM 60 O ASN A 4 9.778 5.760 -5.045 1.00 3.14 O ATOM 61 CB ASN A 4 6.956 3.804 -5.825 1.00 55.21 C ATOM 62 CG ASN A 4 6.232 3.659 -7.150 1.00 62.30 C ATOM 63 OD1 ASN A 4 5.419 4.505 -7.522 1.00 61.23 O ATOM 64 ND2 ASN A 4 6.526 2.581 -7.869 1.00 14.41 N ATOM 0 H ASN A 4 9.805 3.613 -4.434 1.00 13.52 H new ATOM 0 HA ASN A 4 8.741 3.719 -7.020 1.00 13.54 H new ATOM 0 HB2 ASN A 4 6.772 2.920 -5.215 1.00 55.21 H new ATOM 0 HB3 ASN A 4 6.548 4.656 -5.282 1.00 55.21 H new ATOM 0 HD21 ASN A 4 6.071 2.429 -8.769 1.00 14.41 H new ATOM 0 HD22 ASN A 4 7.207 1.906 -7.521 1.00 14.41 H new ATOM 71 N ASP A 5 8.086 6.354 -6.403 1.00 64.02 N ATOM 72 CA ASP A 5 8.335 7.785 -6.269 1.00 21.44 C ATOM 73 C ASP A 5 7.102 8.502 -5.728 1.00 2.02 C ATOM 74 O ASP A 5 7.144 9.698 -5.439 1.00 11.42 O ATOM 75 CB ASP A 5 8.738 8.383 -7.617 1.00 51.03 C ATOM 76 CG ASP A 5 9.732 9.519 -7.473 1.00 72.31 C ATOM 77 OD1 ASP A 5 10.489 9.771 -8.434 1.00 72.21 O ATOM 78 OD2 ASP A 5 9.752 10.156 -6.400 1.00 1.14 O ATOM 0 H ASP A 5 7.302 6.117 -7.011 1.00 64.02 H new ATOM 0 HA ASP A 5 9.153 7.922 -5.561 1.00 21.44 H new ATOM 0 HB2 ASP A 5 9.171 7.602 -8.242 1.00 51.03 H new ATOM 0 HB3 ASP A 5 7.848 8.746 -8.131 1.00 51.03 H new ATOM 83 N HIS A 6 6.005 7.763 -5.594 1.00 50.52 N ATOM 84 CA HIS A 6 4.759 8.329 -5.088 1.00 44.45 C ATOM 85 C HIS A 6 4.785 8.425 -3.566 1.00 33.41 C ATOM 86 O HIS A 6 4.555 9.492 -2.997 1.00 64.44 O ATOM 87 CB HIS A 6 3.570 7.481 -5.538 1.00 55.13 C ATOM 88 CG HIS A 6 2.248 8.166 -5.370 1.00 21.45 C ATOM 89 ND1 HIS A 6 1.354 7.840 -4.371 1.00 40.24 N ATOM 90 CD2 HIS A 6 1.672 9.165 -6.078 1.00 74.40 C ATOM 91 CE1 HIS A 6 0.284 8.608 -4.474 1.00 40.23 C ATOM 92 NE2 HIS A 6 0.452 9.421 -5.502 1.00 12.02 N ATOM 0 H HIS A 6 5.953 6.772 -5.829 1.00 50.52 H new ATOM 0 HA HIS A 6 4.653 9.334 -5.495 1.00 44.45 H new ATOM 0 HB2 HIS A 6 3.701 7.214 -6.587 1.00 55.13 H new ATOM 0 HB3 HIS A 6 3.562 6.550 -4.971 1.00 55.13 H new ATOM 0 HD2 HIS A 6 2.093 9.667 -6.936 1.00 74.40 H new ATOM 0 HE1 HIS A 6 -0.581 8.577 -3.828 1.00 40.23 H new ATOM 0 HE2 HIS A 6 -0.216 10.125 -5.817 1.00 12.02 H new ATOM 100 N ALA A 7 5.064 7.302 -2.912 1.00 61.22 N ATOM 101 CA ALA A 7 5.120 7.259 -1.456 1.00 44.33 C ATOM 102 C ALA A 7 6.095 8.299 -0.914 1.00 62.00 C ATOM 103 O ALA A 7 5.783 9.023 0.031 1.00 14.22 O ATOM 104 CB ALA A 7 5.513 5.867 -0.984 1.00 4.43 C ATOM 0 H ALA A 7 5.255 6.410 -3.368 1.00 61.22 H new ATOM 0 HA ALA A 7 4.128 7.494 -1.071 1.00 44.33 H new ATOM 0 HB1 ALA A 7 5.551 5.849 0.105 1.00 4.43 H new ATOM 0 HB2 ALA A 7 4.777 5.143 -1.333 1.00 4.43 H new ATOM 0 HB3 ALA A 7 6.493 5.610 -1.385 1.00 4.43 H new ATOM 110 N ARG A 8 7.277 8.367 -1.518 1.00 22.32 N ATOM 111 CA ARG A 8 8.298 9.317 -1.094 1.00 24.14 C ATOM 112 C ARG A 8 7.779 10.749 -1.182 1.00 60.13 C ATOM 113 O ARG A 8 7.898 11.524 -0.233 1.00 23.42 O ATOM 114 CB ARG A 8 9.555 9.165 -1.953 1.00 21.35 C ATOM 115 CG ARG A 8 10.632 10.193 -1.644 1.00 75.35 C ATOM 116 CD ARG A 8 12.019 9.662 -1.972 1.00 15.10 C ATOM 117 NE ARG A 8 12.557 10.255 -3.193 1.00 2.41 N ATOM 118 CZ ARG A 8 13.541 9.713 -3.902 1.00 33.52 C ATOM 119 NH1 ARG A 8 14.090 8.570 -3.513 1.00 73.15 N ATOM 120 NH2 ARG A 8 13.977 10.313 -5.002 1.00 74.41 N ATOM 0 H ARG A 8 7.551 7.775 -2.302 1.00 22.32 H new ATOM 0 HA ARG A 8 8.548 9.103 -0.055 1.00 24.14 H new ATOM 0 HB2 ARG A 8 9.966 8.166 -1.807 1.00 21.35 H new ATOM 0 HB3 ARG A 8 9.278 9.246 -3.004 1.00 21.35 H new ATOM 0 HG2 ARG A 8 10.444 11.102 -2.216 1.00 75.35 H new ATOM 0 HG3 ARG A 8 10.585 10.465 -0.590 1.00 75.35 H new ATOM 0 HD2 ARG A 8 12.693 9.870 -1.141 1.00 15.10 H new ATOM 0 HD3 ARG A 8 11.975 8.579 -2.084 1.00 15.10 H new ATOM 0 HE ARG A 8 12.155 11.134 -3.520 1.00 2.41 H new ATOM 0 HH11 ARG A 8 13.757 8.106 -2.668 1.00 73.15 H new ATOM 0 HH12 ARG A 8 14.845 8.155 -4.059 1.00 73.15 H new ATOM 0 HH21 ARG A 8 13.557 11.192 -5.304 1.00 74.41 H new ATOM 0 HH22 ARG A 8 14.733 9.896 -5.545 1.00 74.41 H new ATOM 134 N PHE A 9 7.203 11.094 -2.329 1.00 71.10 N ATOM 135 CA PHE A 9 6.667 12.433 -2.543 1.00 14.04 C ATOM 136 C PHE A 9 5.599 12.763 -1.504 1.00 55.21 C ATOM 137 O PHE A 9 5.503 13.898 -1.033 1.00 65.53 O ATOM 138 CB PHE A 9 6.079 12.552 -3.950 1.00 60.44 C ATOM 139 CG PHE A 9 6.700 13.648 -4.769 1.00 34.43 C ATOM 140 CD1 PHE A 9 5.907 14.586 -5.410 1.00 35.52 C ATOM 141 CD2 PHE A 9 8.076 13.740 -4.897 1.00 62.41 C ATOM 142 CE1 PHE A 9 6.474 15.596 -6.163 1.00 64.32 C ATOM 143 CE2 PHE A 9 8.650 14.748 -5.649 1.00 33.32 C ATOM 144 CZ PHE A 9 7.848 15.676 -6.284 1.00 12.14 C ATOM 0 H PHE A 9 7.096 10.465 -3.124 1.00 71.10 H new ATOM 0 HA PHE A 9 7.485 13.146 -2.438 1.00 14.04 H new ATOM 0 HB2 PHE A 9 6.208 11.603 -4.470 1.00 60.44 H new ATOM 0 HB3 PHE A 9 5.006 12.730 -3.873 1.00 60.44 H new ATOM 0 HD1 PHE A 9 4.832 14.527 -5.320 1.00 35.52 H new ATOM 0 HD2 PHE A 9 8.708 13.016 -4.404 1.00 62.41 H new ATOM 0 HE1 PHE A 9 5.844 16.322 -6.656 1.00 64.32 H new ATOM 0 HE2 PHE A 9 9.724 14.810 -5.740 1.00 33.32 H new ATOM 0 HZ PHE A 9 8.294 16.463 -6.874 1.00 12.14 H new ATOM 154 N LEU A 10 4.796 11.765 -1.152 1.00 22.24 N ATOM 155 CA LEU A 10 3.734 11.948 -0.169 1.00 34.30 C ATOM 156 C LEU A 10 4.313 12.200 1.219 1.00 1.12 C ATOM 157 O LEU A 10 3.859 13.090 1.939 1.00 64.45 O ATOM 158 CB LEU A 10 2.823 10.719 -0.138 1.00 64.34 C ATOM 159 CG LEU A 10 1.345 10.970 -0.439 1.00 44.41 C ATOM 160 CD1 LEU A 10 0.723 9.757 -1.112 1.00 22.55 C ATOM 161 CD2 LEU A 10 0.593 11.319 0.837 1.00 5.31 C ATOM 0 H LEU A 10 4.860 10.821 -1.533 1.00 22.24 H new ATOM 0 HA LEU A 10 3.149 12.820 -0.462 1.00 34.30 H new ATOM 0 HB2 LEU A 10 3.201 9.993 -0.858 1.00 64.34 H new ATOM 0 HB3 LEU A 10 2.899 10.260 0.848 1.00 64.34 H new ATOM 0 HG LEU A 10 1.272 11.816 -1.123 1.00 44.41 H new ATOM 0 HD11 LEU A 10 -0.329 9.955 -1.318 1.00 22.55 H new ATOM 0 HD12 LEU A 10 1.244 9.553 -2.047 1.00 22.55 H new ATOM 0 HD13 LEU A 10 0.807 8.892 -0.454 1.00 22.55 H new ATOM 0 HD21 LEU A 10 -0.457 11.494 0.604 1.00 5.31 H new ATOM 0 HD22 LEU A 10 0.675 10.494 1.545 1.00 5.31 H new ATOM 0 HD23 LEU A 10 1.022 12.219 1.278 1.00 5.31 H new ATOM 173 N GLN A 11 5.319 11.413 1.587 1.00 33.11 N ATOM 174 CA GLN A 11 5.961 11.553 2.889 1.00 70.33 C ATOM 175 C GLN A 11 6.489 12.970 3.086 1.00 62.25 C ATOM 176 O GLN A 11 6.571 13.463 4.211 1.00 40.20 O ATOM 177 CB GLN A 11 7.104 10.546 3.028 1.00 60.22 C ATOM 178 CG GLN A 11 7.013 9.691 4.282 1.00 53.14 C ATOM 179 CD GLN A 11 7.035 8.206 3.978 1.00 32.14 C ATOM 180 OE1 GLN A 11 6.177 7.695 3.257 1.00 24.13 O ATOM 181 NE2 GLN A 11 8.018 7.504 4.529 1.00 64.34 N ATOM 0 H GLN A 11 5.707 10.672 1.003 1.00 33.11 H new ATOM 0 HA GLN A 11 5.215 11.353 3.658 1.00 70.33 H new ATOM 0 HB2 GLN A 11 7.111 9.895 2.154 1.00 60.22 H new ATOM 0 HB3 GLN A 11 8.052 11.084 3.033 1.00 60.22 H new ATOM 0 HG2 GLN A 11 7.843 9.935 4.945 1.00 53.14 H new ATOM 0 HG3 GLN A 11 6.096 9.935 4.818 1.00 53.14 H new ATOM 0 HE21 GLN A 11 8.707 7.969 5.120 1.00 64.34 H new ATOM 0 HE22 GLN A 11 8.084 6.500 4.361 1.00 64.34 H new ATOM 190 N THR A 12 6.848 13.621 1.983 1.00 13.13 N ATOM 191 CA THR A 12 7.370 14.981 2.035 1.00 74.14 C ATOM 192 C THR A 12 6.253 15.990 2.279 1.00 61.51 C ATOM 193 O THR A 12 6.290 16.748 3.247 1.00 31.02 O ATOM 194 CB THR A 12 8.104 15.350 0.732 1.00 52.31 C ATOM 195 OG1 THR A 12 9.377 14.696 0.684 1.00 35.23 O ATOM 196 CG2 THR A 12 8.298 16.856 0.628 1.00 32.42 C ATOM 0 H THR A 12 6.787 13.228 1.044 1.00 13.13 H new ATOM 0 HA THR A 12 8.076 15.018 2.865 1.00 74.14 H new ATOM 0 HB THR A 12 7.494 15.019 -0.108 1.00 52.31 H new ATOM 0 HG1 THR A 12 9.836 14.935 -0.148 1.00 35.23 H new ATOM 0 HG21 THR A 12 8.818 17.093 -0.300 1.00 32.42 H new ATOM 0 HG22 THR A 12 7.326 17.349 0.635 1.00 32.42 H new ATOM 0 HG23 THR A 12 8.889 17.206 1.475 1.00 32.42 H new ATOM 204 N ALA A 13 5.261 15.992 1.395 1.00 53.31 N ATOM 205 CA ALA A 13 4.132 16.906 1.517 1.00 52.33 C ATOM 206 C ALA A 13 3.537 16.860 2.920 1.00 52.00 C ATOM 207 O ALA A 13 3.244 17.897 3.516 1.00 20.32 O ATOM 208 CB ALA A 13 3.069 16.574 0.480 1.00 63.24 C ATOM 0 H ALA A 13 5.216 15.371 0.587 1.00 53.31 H new ATOM 0 HA ALA A 13 4.495 17.918 1.338 1.00 52.33 H new ATOM 0 HB1 ALA A 13 2.232 17.265 0.583 1.00 63.24 H new ATOM 0 HB2 ALA A 13 3.494 16.666 -0.519 1.00 63.24 H new ATOM 0 HB3 ALA A 13 2.718 15.553 0.633 1.00 63.24 H new ATOM 214 N LYS A 14 3.359 15.651 3.443 1.00 44.43 N ATOM 215 CA LYS A 14 2.800 15.469 4.777 1.00 74.14 C ATOM 216 C LYS A 14 3.782 15.933 5.847 1.00 11.42 C ATOM 217 O LYS A 14 3.408 16.644 6.779 1.00 21.23 O ATOM 218 CB LYS A 14 2.439 13.999 5.004 1.00 54.12 C ATOM 219 CG LYS A 14 0.943 13.740 5.048 1.00 14.23 C ATOM 220 CD LYS A 14 0.492 13.312 6.435 1.00 72.13 C ATOM 221 CE LYS A 14 0.238 11.814 6.500 1.00 21.43 C ATOM 222 NZ LYS A 14 -1.097 11.452 5.948 1.00 42.41 N ATOM 0 H LYS A 14 3.594 14.782 2.963 1.00 44.43 H new ATOM 0 HA LYS A 14 1.897 16.075 4.851 1.00 74.14 H new ATOM 0 HB2 LYS A 14 2.880 13.398 4.209 1.00 54.12 H new ATOM 0 HB3 LYS A 14 2.885 13.664 5.941 1.00 54.12 H new ATOM 0 HG2 LYS A 14 0.408 14.642 4.753 1.00 14.23 H new ATOM 0 HG3 LYS A 14 0.685 12.966 4.325 1.00 14.23 H new ATOM 0 HD2 LYS A 14 1.252 13.585 7.167 1.00 72.13 H new ATOM 0 HD3 LYS A 14 -0.418 13.849 6.705 1.00 72.13 H new ATOM 0 HE2 LYS A 14 1.015 11.290 5.944 1.00 21.43 H new ATOM 0 HE3 LYS A 14 0.306 11.479 7.535 1.00 21.43 H new ATOM 0 HZ1 LYS A 14 -1.231 10.423 6.011 1.00 42.41 H new ATOM 0 HZ2 LYS A 14 -1.840 11.932 6.495 1.00 42.41 H new ATOM 0 HZ3 LYS A 14 -1.153 11.748 4.953 1.00 42.41 H new ATOM 236 N ASN A 15 5.040 15.528 5.706 1.00 52.14 N ATOM 237 CA ASN A 15 6.076 15.904 6.661 1.00 50.05 C ATOM 238 C ASN A 15 6.161 17.421 6.802 1.00 64.24 C ATOM 239 O ASN A 15 6.574 17.935 7.842 1.00 54.24 O ATOM 240 CB ASN A 15 7.431 15.344 6.222 1.00 54.34 C ATOM 241 CG ASN A 15 8.573 15.862 7.074 1.00 64.53 C ATOM 242 OD1 ASN A 15 8.507 15.837 8.303 1.00 73.42 O ATOM 243 ND2 ASN A 15 9.630 16.334 6.423 1.00 51.14 N ATOM 0 H ASN A 15 5.367 14.939 4.940 1.00 52.14 H new ATOM 0 HA ASN A 15 5.813 15.481 7.631 1.00 50.05 H new ATOM 0 HB2 ASN A 15 7.406 14.256 6.275 1.00 54.34 H new ATOM 0 HB3 ASN A 15 7.610 15.608 5.180 1.00 54.34 H new ATOM 0 HD21 ASN A 15 10.430 16.695 6.943 1.00 51.14 H new ATOM 0 HD22 ASN A 15 9.642 16.336 5.403 1.00 51.14 H new ATOM 250 N ILE A 16 5.769 18.130 5.749 1.00 14.31 N ATOM 251 CA ILE A 16 5.799 19.588 5.756 1.00 21.44 C ATOM 252 C ILE A 16 4.745 20.155 6.701 1.00 20.21 C ATOM 253 O ILE A 16 5.048 20.977 7.566 1.00 10.04 O ATOM 254 CB ILE A 16 5.571 20.163 4.346 1.00 71.51 C ATOM 255 CG1 ILE A 16 6.714 19.754 3.414 1.00 54.20 C ATOM 256 CG2 ILE A 16 5.444 21.677 4.406 1.00 43.44 C ATOM 257 CD1 ILE A 16 6.291 19.605 1.969 1.00 2.42 C ATOM 0 H ILE A 16 5.427 17.719 4.880 1.00 14.31 H new ATOM 0 HA ILE A 16 6.790 19.881 6.103 1.00 21.44 H new ATOM 0 HB ILE A 16 4.641 19.756 3.949 1.00 71.51 H new ATOM 0 HG12 ILE A 16 7.508 20.499 3.477 1.00 54.20 H new ATOM 0 HG13 ILE A 16 7.134 18.810 3.760 1.00 54.20 H new ATOM 0 HG21 ILE A 16 5.283 22.069 3.402 1.00 43.44 H new ATOM 0 HG22 ILE A 16 4.599 21.946 5.040 1.00 43.44 H new ATOM 0 HG23 ILE A 16 6.358 22.103 4.819 1.00 43.44 H new ATOM 0 HD11 ILE A 16 7.151 19.314 1.366 1.00 2.42 H new ATOM 0 HD12 ILE A 16 5.519 18.839 1.893 1.00 2.42 H new ATOM 0 HD13 ILE A 16 5.898 20.554 1.605 1.00 2.42 H new ATOM 269 N THR A 17 3.504 19.709 6.531 1.00 62.21 N ATOM 270 CA THR A 17 2.404 20.171 7.368 1.00 24.22 C ATOM 271 C THR A 17 2.410 19.468 8.721 1.00 63.22 C ATOM 272 O THR A 17 1.748 19.906 9.661 1.00 43.53 O ATOM 273 CB THR A 17 1.043 19.937 6.687 1.00 51.02 C ATOM 274 OG1 THR A 17 1.213 19.858 5.267 1.00 32.22 O ATOM 275 CG2 THR A 17 0.069 21.056 7.025 1.00 45.25 C ATOM 0 H THR A 17 3.236 19.028 5.821 1.00 62.21 H new ATOM 0 HA THR A 17 2.548 21.241 7.517 1.00 24.22 H new ATOM 0 HB THR A 17 0.634 18.997 7.056 1.00 51.02 H new ATOM 0 HG1 THR A 17 0.343 19.707 4.841 1.00 32.22 H new ATOM 0 HG21 THR A 17 -0.885 20.869 6.533 1.00 45.25 H new ATOM 0 HG22 THR A 17 -0.081 21.094 8.104 1.00 45.25 H new ATOM 0 HG23 THR A 17 0.474 22.007 6.681 1.00 45.25 H new ATOM 283 N GLU A 18 3.162 18.375 8.812 1.00 44.44 N ATOM 284 CA GLU A 18 3.253 17.612 10.051 1.00 43.32 C ATOM 285 C GLU A 18 4.339 18.180 10.961 1.00 34.01 C ATOM 286 O GLU A 18 4.179 18.225 12.181 1.00 25.10 O ATOM 287 CB GLU A 18 3.544 16.140 9.749 1.00 15.53 C ATOM 288 CG GLU A 18 3.434 15.237 10.966 1.00 75.21 C ATOM 289 CD GLU A 18 2.075 14.573 11.079 1.00 52.23 C ATOM 290 OE1 GLU A 18 1.681 13.863 10.129 1.00 2.44 O ATOM 291 OE2 GLU A 18 1.405 14.764 12.115 1.00 21.53 O ATOM 0 H GLU A 18 3.716 17.999 8.043 1.00 44.44 H new ATOM 0 HA GLU A 18 2.295 17.688 10.566 1.00 43.32 H new ATOM 0 HB2 GLU A 18 2.851 15.791 8.984 1.00 15.53 H new ATOM 0 HB3 GLU A 18 4.548 16.055 9.333 1.00 15.53 H new ATOM 0 HG2 GLU A 18 4.206 14.469 10.915 1.00 75.21 H new ATOM 0 HG3 GLU A 18 3.625 15.822 11.866 1.00 75.21 H new ATOM 298 N ARG A 19 5.442 18.612 10.359 1.00 73.44 N ATOM 299 CA ARG A 19 6.554 19.175 11.114 1.00 63.30 C ATOM 300 C ARG A 19 6.199 20.555 11.658 1.00 14.04 C ATOM 301 O ARG A 19 6.638 20.939 12.742 1.00 24.24 O ATOM 302 CB ARG A 19 7.801 19.268 10.233 1.00 44.12 C ATOM 303 CG ARG A 19 9.087 19.472 11.017 1.00 43.10 C ATOM 304 CD ARG A 19 9.943 20.571 10.407 1.00 64.00 C ATOM 305 NE ARG A 19 11.259 20.653 11.036 1.00 71.31 N ATOM 306 CZ ARG A 19 12.266 19.839 10.741 1.00 23.51 C ATOM 307 NH1 ARG A 19 12.109 18.887 9.831 1.00 24.23 N ATOM 308 NH2 ARG A 19 13.434 19.976 11.356 1.00 32.25 N ATOM 0 H ARG A 19 5.589 18.583 9.350 1.00 73.44 H new ATOM 0 HA ARG A 19 6.760 18.514 11.956 1.00 63.30 H new ATOM 0 HB2 ARG A 19 7.887 18.356 9.642 1.00 44.12 H new ATOM 0 HB3 ARG A 19 7.679 20.093 9.531 1.00 44.12 H new ATOM 0 HG2 ARG A 19 8.848 19.726 12.050 1.00 43.10 H new ATOM 0 HG3 ARG A 19 9.652 18.540 11.040 1.00 43.10 H new ATOM 0 HD2 ARG A 19 10.062 20.387 9.339 1.00 64.00 H new ATOM 0 HD3 ARG A 19 9.432 21.528 10.510 1.00 64.00 H new ATOM 0 HE ARG A 19 11.413 21.375 11.740 1.00 71.31 H new ATOM 0 HH11 ARG A 19 11.213 18.779 9.356 1.00 24.23 H new ATOM 0 HH12 ARG A 19 12.884 18.263 9.606 1.00 24.23 H new ATOM 0 HH21 ARG A 19 13.559 20.707 12.056 1.00 32.25 H new ATOM 0 HH22 ARG A 19 14.207 19.350 11.129 1.00 32.25 H new ATOM 322 N VAL A 20 5.400 21.297 10.898 1.00 12.54 N ATOM 323 CA VAL A 20 4.984 22.635 11.304 1.00 23.24 C ATOM 324 C VAL A 20 4.012 22.576 12.477 1.00 21.12 C ATOM 325 O VAL A 20 4.141 23.330 13.442 1.00 75.22 O ATOM 326 CB VAL A 20 4.321 23.394 10.140 1.00 43.21 C ATOM 327 CG1 VAL A 20 3.120 22.623 9.614 1.00 2.03 C ATOM 328 CG2 VAL A 20 3.917 24.793 10.579 1.00 55.43 C ATOM 0 H VAL A 20 5.028 20.995 9.998 1.00 12.54 H new ATOM 0 HA VAL A 20 5.885 23.168 11.609 1.00 23.24 H new ATOM 0 HB VAL A 20 5.045 23.487 9.330 1.00 43.21 H new ATOM 0 HG11 VAL A 20 2.665 23.175 8.792 1.00 2.03 H new ATOM 0 HG12 VAL A 20 3.443 21.644 9.259 1.00 2.03 H new ATOM 0 HG13 VAL A 20 2.390 22.496 10.414 1.00 2.03 H new ATOM 0 HG21 VAL A 20 3.450 25.316 9.744 1.00 55.43 H new ATOM 0 HG22 VAL A 20 3.210 24.725 11.406 1.00 55.43 H new ATOM 0 HG23 VAL A 20 4.801 25.342 10.902 1.00 55.43 H new ATOM 338 N SER A 21 3.039 21.674 12.388 1.00 44.53 N ATOM 339 CA SER A 21 2.042 21.519 13.440 1.00 23.33 C ATOM 340 C SER A 21 2.707 21.197 14.775 1.00 23.12 C ATOM 341 O SER A 21 2.435 21.841 15.788 1.00 41.02 O ATOM 342 CB SER A 21 1.050 20.414 13.073 1.00 51.04 C ATOM 343 OG SER A 21 -0.088 20.449 13.916 1.00 12.32 O ATOM 0 H SER A 21 2.920 21.040 11.598 1.00 44.53 H new ATOM 0 HA SER A 21 1.505 22.462 13.539 1.00 23.33 H new ATOM 0 HB2 SER A 21 0.740 20.529 12.034 1.00 51.04 H new ATOM 0 HB3 SER A 21 1.537 19.442 13.155 1.00 51.04 H new ATOM 0 HG SER A 21 -0.707 19.734 13.660 1.00 12.32 H new ATOM 349 N MET A 22 3.581 20.195 14.768 1.00 53.24 N ATOM 350 CA MET A 22 4.286 19.788 15.977 1.00 22.21 C ATOM 351 C MET A 22 5.026 20.968 16.599 1.00 52.11 C ATOM 352 O MET A 22 5.025 21.141 17.817 1.00 32.03 O ATOM 353 CB MET A 22 5.272 18.661 15.663 1.00 4.10 C ATOM 354 CG MET A 22 4.910 17.337 16.316 1.00 63.02 C ATOM 355 SD MET A 22 5.259 15.921 15.255 1.00 42.31 S ATOM 356 CE MET A 22 7.050 15.932 15.254 1.00 23.03 C ATOM 0 H MET A 22 3.817 19.651 13.938 1.00 53.24 H new ATOM 0 HA MET A 22 3.548 19.427 16.693 1.00 22.21 H new ATOM 0 HB2 MET A 22 5.321 18.523 14.583 1.00 4.10 H new ATOM 0 HB3 MET A 22 6.268 18.959 15.992 1.00 4.10 H new ATOM 0 HG2 MET A 22 5.464 17.233 17.249 1.00 63.02 H new ATOM 0 HG3 MET A 22 3.851 17.341 16.574 1.00 63.02 H new ATOM 0 HE1 MET A 22 7.419 15.111 14.638 1.00 23.03 H new ATOM 0 HE2 MET A 22 7.408 16.879 14.849 1.00 23.03 H new ATOM 0 HE3 MET A 22 7.415 15.813 16.274 1.00 23.03 H new ATOM 366 N ALA A 23 5.656 21.777 15.754 1.00 44.12 N ATOM 367 CA ALA A 23 6.398 22.942 16.221 1.00 62.42 C ATOM 368 C ALA A 23 5.465 23.971 16.850 1.00 23.43 C ATOM 369 O ALA A 23 5.868 24.735 17.727 1.00 0.55 O ATOM 370 CB ALA A 23 7.178 23.566 15.073 1.00 21.31 C ATOM 0 H ALA A 23 5.668 21.647 14.742 1.00 44.12 H new ATOM 0 HA ALA A 23 7.101 22.612 16.986 1.00 62.42 H new ATOM 0 HB1 ALA A 23 7.727 24.435 15.436 1.00 21.31 H new ATOM 0 HB2 ALA A 23 7.880 22.835 14.670 1.00 21.31 H new ATOM 0 HB3 ALA A 23 6.487 23.875 14.289 1.00 21.31 H new ATOM 376 N THR A 24 4.216 23.985 16.397 1.00 53.53 N ATOM 377 CA THR A 24 3.226 24.922 16.914 1.00 71.11 C ATOM 378 C THR A 24 2.622 24.418 18.220 1.00 41.02 C ATOM 379 O THR A 24 2.259 25.207 19.092 1.00 61.12 O ATOM 380 CB THR A 24 2.094 25.162 15.897 1.00 30.50 C ATOM 381 OG1 THR A 24 2.200 24.228 14.817 1.00 61.33 O ATOM 382 CG2 THR A 24 2.146 26.581 15.354 1.00 44.54 C ATOM 0 H THR A 24 3.865 23.358 15.673 1.00 53.53 H new ATOM 0 HA THR A 24 3.746 25.863 17.096 1.00 71.11 H new ATOM 0 HB THR A 24 1.141 25.020 16.407 1.00 30.50 H new ATOM 0 HG1 THR A 24 3.022 24.403 14.313 1.00 61.33 H new ATOM 0 HG21 THR A 24 1.337 26.726 14.638 1.00 44.54 H new ATOM 0 HG22 THR A 24 2.035 27.289 16.175 1.00 44.54 H new ATOM 0 HG23 THR A 24 3.103 26.746 14.859 1.00 44.54 H new ATOM 390 N ALA A 25 2.518 23.099 18.348 1.00 1.43 N ATOM 391 CA ALA A 25 1.961 22.490 19.550 1.00 53.54 C ATOM 392 C ALA A 25 3.006 22.404 20.657 1.00 54.22 C ATOM 393 O ALA A 25 2.779 22.866 21.775 1.00 53.20 O ATOM 394 CB ALA A 25 1.409 21.108 19.233 1.00 13.43 C ATOM 0 H ALA A 25 2.812 22.432 17.634 1.00 1.43 H new ATOM 0 HA ALA A 25 1.147 23.122 19.904 1.00 53.54 H new ATOM 0 HB1 ALA A 25 0.996 20.664 20.139 1.00 13.43 H new ATOM 0 HB2 ALA A 25 0.625 21.193 18.481 1.00 13.43 H new ATOM 0 HB3 ALA A 25 2.210 20.475 18.852 1.00 13.43 H new ATOM 400 N SER A 26 4.151 21.809 20.338 1.00 13.05 N ATOM 401 CA SER A 26 5.229 21.658 21.308 1.00 2.12 C ATOM 402 C SER A 26 5.661 23.015 21.856 1.00 13.03 C ATOM 403 O SER A 26 5.921 23.160 23.051 1.00 54.23 O ATOM 404 CB SER A 26 6.425 20.951 20.667 1.00 33.22 C ATOM 405 OG SER A 26 7.153 20.207 21.629 1.00 73.33 O ATOM 0 H SER A 26 4.356 21.424 19.416 1.00 13.05 H new ATOM 0 HA SER A 26 4.858 21.053 22.135 1.00 2.12 H new ATOM 0 HB2 SER A 26 6.078 20.287 19.876 1.00 33.22 H new ATOM 0 HB3 SER A 26 7.080 21.687 20.201 1.00 33.22 H new ATOM 0 HG SER A 26 7.911 19.763 21.194 1.00 73.33 H new ATOM 411 N SER A 27 5.735 24.006 20.974 1.00 54.31 N ATOM 412 CA SER A 27 6.138 25.351 21.367 1.00 2.21 C ATOM 413 C SER A 27 5.161 25.936 22.382 1.00 3.54 C ATOM 414 O SER A 27 5.561 26.384 23.457 1.00 62.12 O ATOM 415 CB SER A 27 6.222 26.261 20.140 1.00 73.22 C ATOM 416 OG SER A 27 6.475 27.603 20.516 1.00 14.33 O ATOM 0 H SER A 27 5.521 23.903 19.982 1.00 54.31 H new ATOM 0 HA SER A 27 7.122 25.287 21.831 1.00 2.21 H new ATOM 0 HB2 SER A 27 7.013 25.911 19.477 1.00 73.22 H new ATOM 0 HB3 SER A 27 5.289 26.207 19.579 1.00 73.22 H new ATOM 0 HG SER A 27 6.526 28.164 19.714 1.00 14.33 H new ATOM 422 N GLN A 28 3.879 25.929 22.033 1.00 41.13 N ATOM 423 CA GLN A 28 2.845 26.460 22.913 1.00 73.23 C ATOM 424 C GLN A 28 1.938 25.344 23.422 1.00 24.04 C ATOM 425 O GLN A 28 2.059 24.906 24.567 1.00 51.14 O ATOM 426 CB GLN A 28 2.013 27.514 22.180 1.00 70.45 C ATOM 427 CG GLN A 28 2.361 28.942 22.568 1.00 35.53 C ATOM 428 CD GLN A 28 1.844 29.314 23.944 1.00 52.11 C ATOM 429 OE1 GLN A 28 0.807 28.818 24.386 1.00 51.04 O ATOM 430 NE2 GLN A 28 2.566 30.192 24.630 1.00 11.20 N ATOM 0 H GLN A 28 3.531 25.562 21.147 1.00 41.13 H new ATOM 0 HA GLN A 28 3.335 26.925 23.769 1.00 73.23 H new ATOM 0 HB2 GLN A 28 2.154 27.394 21.106 1.00 70.45 H new ATOM 0 HB3 GLN A 28 0.957 27.338 22.385 1.00 70.45 H new ATOM 0 HG2 GLN A 28 3.443 29.068 22.544 1.00 35.53 H new ATOM 0 HG3 GLN A 28 1.944 29.627 21.830 1.00 35.53 H new ATOM 0 HE21 GLN A 28 3.419 30.578 24.225 1.00 11.20 H new ATOM 0 HE22 GLN A 28 2.268 30.481 25.562 1.00 11.20 H new ATOM 439 N VAL A 29 1.030 24.888 22.565 1.00 23.15 N ATOM 440 CA VAL A 29 0.104 23.822 22.929 1.00 53.44 C ATOM 441 C VAL A 29 -0.877 23.538 21.797 1.00 71.43 C ATOM 442 O VAL A 29 -1.367 22.417 21.652 1.00 34.14 O ATOM 443 CB VAL A 29 -0.687 24.176 24.202 1.00 54.31 C ATOM 444 CG1 VAL A 29 -1.272 25.577 24.096 1.00 62.44 C ATOM 445 CG2 VAL A 29 -1.782 23.150 24.451 1.00 55.13 C ATOM 0 H VAL A 29 0.916 25.240 21.614 1.00 23.15 H new ATOM 0 HA VAL A 29 0.704 22.932 23.119 1.00 53.44 H new ATOM 0 HB VAL A 29 -0.003 24.157 25.050 1.00 54.31 H new ATOM 0 HG11 VAL A 29 -1.827 25.809 25.005 1.00 62.44 H new ATOM 0 HG12 VAL A 29 -0.466 26.299 23.969 1.00 62.44 H new ATOM 0 HG13 VAL A 29 -1.943 25.627 23.238 1.00 62.44 H new ATOM 0 HG21 VAL A 29 -2.331 23.416 25.354 1.00 55.13 H new ATOM 0 HG22 VAL A 29 -2.466 23.134 23.602 1.00 55.13 H new ATOM 0 HG23 VAL A 29 -1.335 22.164 24.575 1.00 55.13 H new ATOM 455 N LEU A 30 -1.159 24.559 20.995 1.00 33.42 N ATOM 456 CA LEU A 30 -2.082 24.419 19.874 1.00 71.21 C ATOM 457 C LEU A 30 -3.522 24.308 20.364 1.00 31.14 C ATOM 458 O LEU A 30 -4.085 23.214 20.425 1.00 51.43 O ATOM 459 CB LEU A 30 -1.719 23.189 19.040 1.00 73.03 C ATOM 460 CG LEU A 30 -2.133 23.230 17.568 1.00 12.23 C ATOM 461 CD1 LEU A 30 -0.927 23.497 16.682 1.00 42.23 C ATOM 462 CD2 LEU A 30 -2.813 21.929 17.169 1.00 73.31 C ATOM 0 H LEU A 30 -0.762 25.493 21.100 1.00 33.42 H new ATOM 0 HA LEU A 30 -1.997 25.310 19.252 1.00 71.21 H new ATOM 0 HB2 LEU A 30 -0.639 23.047 19.089 1.00 73.03 H new ATOM 0 HB3 LEU A 30 -2.177 22.314 19.501 1.00 73.03 H new ATOM 0 HG LEU A 30 -2.845 24.045 17.433 1.00 12.23 H new ATOM 0 HD11 LEU A 30 -1.241 23.523 15.638 1.00 42.23 H new ATOM 0 HD12 LEU A 30 -0.483 24.455 16.951 1.00 42.23 H new ATOM 0 HD13 LEU A 30 -0.191 22.705 16.820 1.00 42.23 H new ATOM 0 HD21 LEU A 30 -3.101 21.976 16.119 1.00 73.31 H new ATOM 0 HD22 LEU A 30 -2.125 21.097 17.320 1.00 73.31 H new ATOM 0 HD23 LEU A 30 -3.702 21.780 17.782 1.00 73.31 H new ATOM 474 N ILE A 31 -4.113 25.446 20.712 1.00 43.45 N ATOM 475 CA ILE A 31 -5.488 25.477 21.193 1.00 31.02 C ATOM 476 C ILE A 31 -6.149 26.816 20.885 1.00 41.23 C ATOM 477 O ILE A 31 -5.488 27.845 20.744 1.00 44.15 O ATOM 478 CB ILE A 31 -5.559 25.219 22.710 1.00 53.41 C ATOM 479 CG1 ILE A 31 -4.599 26.150 23.453 1.00 10.40 C ATOM 480 CG2 ILE A 31 -5.238 23.764 23.016 1.00 43.23 C ATOM 481 CD1 ILE A 31 -5.281 27.028 24.479 1.00 30.44 C ATOM 0 H ILE A 31 -3.660 26.359 20.670 1.00 43.45 H new ATOM 0 HA ILE A 31 -6.023 24.683 20.672 1.00 31.02 H new ATOM 0 HB ILE A 31 -6.573 25.426 23.052 1.00 53.41 H new ATOM 0 HG12 ILE A 31 -3.836 25.551 23.949 1.00 10.40 H new ATOM 0 HG13 ILE A 31 -4.086 26.783 22.729 1.00 10.40 H new ATOM 0 HG21 ILE A 31 -5.292 23.598 24.092 1.00 43.23 H new ATOM 0 HG22 ILE A 31 -5.958 23.119 22.512 1.00 43.23 H new ATOM 0 HG23 ILE A 31 -4.233 23.531 22.663 1.00 43.23 H new ATOM 0 HD11 ILE A 31 -4.540 27.661 24.966 1.00 30.44 H new ATOM 0 HD12 ILE A 31 -6.025 27.654 23.986 1.00 30.44 H new ATOM 0 HD13 ILE A 31 -5.771 26.402 25.225 1.00 30.44 H new ATOM 493 N PRO A 32 -7.486 26.806 20.779 1.00 70.20 N ATOM 494 CA PRO A 32 -8.267 28.012 20.489 1.00 45.23 C ATOM 495 C PRO A 32 -8.268 28.996 21.654 1.00 74.20 C ATOM 496 O PRO A 32 -8.768 28.689 22.736 1.00 60.33 O ATOM 497 CB PRO A 32 -9.677 27.471 20.243 1.00 13.42 C ATOM 498 CG PRO A 32 -9.728 26.188 20.998 1.00 1.24 C ATOM 499 CD PRO A 32 -8.339 25.616 20.935 1.00 21.43 C ATOM 0 HA PRO A 32 -7.858 28.570 19.647 1.00 45.23 H new ATOM 0 HB2 PRO A 32 -10.436 28.169 20.597 1.00 13.42 H new ATOM 0 HB3 PRO A 32 -9.860 27.312 19.180 1.00 13.42 H new ATOM 0 HG2 PRO A 32 -10.035 26.355 22.030 1.00 1.24 H new ATOM 0 HG3 PRO A 32 -10.452 25.504 20.556 1.00 1.24 H new ATOM 0 HD2 PRO A 32 -8.092 25.060 21.840 1.00 21.43 H new ATOM 0 HD3 PRO A 32 -8.226 24.928 20.097 1.00 21.43 H new ATOM 507 N GLU A 33 -7.707 30.179 21.425 1.00 60.21 N ATOM 508 CA GLU A 33 -7.644 31.207 22.457 1.00 34.33 C ATOM 509 C GLU A 33 -8.448 32.438 22.048 1.00 4.14 C ATOM 510 O GLU A 33 -9.556 32.659 22.536 1.00 34.03 O ATOM 511 CB GLU A 33 -6.191 31.600 22.730 1.00 61.43 C ATOM 512 CG GLU A 33 -6.047 32.814 23.631 1.00 15.14 C ATOM 513 CD GLU A 33 -4.626 33.011 24.123 1.00 55.54 C ATOM 514 OE1 GLU A 33 -4.203 34.179 24.259 1.00 35.43 O ATOM 515 OE2 GLU A 33 -3.938 32.000 24.370 1.00 63.22 O ATOM 0 H GLU A 33 -7.290 30.449 20.534 1.00 60.21 H new ATOM 0 HA GLU A 33 -8.078 30.797 23.369 1.00 34.33 H new ATOM 0 HB2 GLU A 33 -5.675 30.756 23.187 1.00 61.43 H new ATOM 0 HB3 GLU A 33 -5.694 31.801 21.781 1.00 61.43 H new ATOM 0 HG2 GLU A 33 -6.366 33.704 23.089 1.00 15.14 H new ATOM 0 HG3 GLU A 33 -6.712 32.707 24.488 1.00 15.14 H new ATOM 522 N ILE A 34 -7.879 33.236 21.151 1.00 55.42 N ATOM 523 CA ILE A 34 -8.542 34.445 20.676 1.00 70.30 C ATOM 524 C ILE A 34 -8.127 34.773 19.246 1.00 53.22 C ATOM 525 O ILE A 34 -8.899 34.586 18.306 1.00 33.25 O ATOM 526 CB ILE A 34 -8.227 35.651 21.580 1.00 55.43 C ATOM 527 CG1 ILE A 34 -8.690 35.378 23.012 1.00 30.33 C ATOM 528 CG2 ILE A 34 -8.889 36.908 21.035 1.00 54.24 C ATOM 529 CD1 ILE A 34 -8.434 36.529 23.960 1.00 34.41 C ATOM 0 H ILE A 34 -6.961 33.068 20.739 1.00 55.42 H new ATOM 0 HA ILE A 34 -9.614 34.250 20.705 1.00 70.30 H new ATOM 0 HB ILE A 34 -7.148 35.806 21.590 1.00 55.43 H new ATOM 0 HG12 ILE A 34 -9.757 35.155 23.004 1.00 30.33 H new ATOM 0 HG13 ILE A 34 -8.182 34.490 23.386 1.00 30.33 H new ATOM 0 HG21 ILE A 34 -8.657 37.752 21.685 1.00 54.24 H new ATOM 0 HG22 ILE A 34 -8.516 37.110 20.031 1.00 54.24 H new ATOM 0 HG23 ILE A 34 -9.969 36.764 20.999 1.00 54.24 H new ATOM 0 HD11 ILE A 34 -8.788 36.265 24.957 1.00 34.41 H new ATOM 0 HD12 ILE A 34 -7.365 36.738 23.998 1.00 34.41 H new ATOM 0 HD13 ILE A 34 -8.965 37.414 23.609 1.00 34.41 H new ATOM 541 N ASN A 35 -6.902 35.263 19.088 1.00 22.25 N ATOM 542 CA ASN A 35 -6.383 35.616 17.772 1.00 11.41 C ATOM 543 C ASN A 35 -5.342 34.602 17.307 1.00 11.53 C ATOM 544 O ASN A 35 -4.923 34.613 16.149 1.00 3.21 O ATOM 545 CB ASN A 35 -5.769 37.017 17.802 1.00 1.43 C ATOM 546 CG ASN A 35 -5.714 37.654 16.427 1.00 1.42 C ATOM 547 OD1 ASN A 35 -4.953 37.223 15.561 1.00 74.42 O ATOM 548 ND2 ASN A 35 -6.522 38.688 16.221 1.00 33.43 N ATOM 0 H ASN A 35 -6.250 35.425 19.855 1.00 22.25 H new ATOM 0 HA ASN A 35 -7.214 35.606 17.067 1.00 11.41 H new ATOM 0 HB2 ASN A 35 -6.351 37.652 18.470 1.00 1.43 H new ATOM 0 HB3 ASN A 35 -4.761 36.960 18.214 1.00 1.43 H new ATOM 0 HD21 ASN A 35 -6.528 39.158 15.316 1.00 33.43 H new ATOM 0 HD22 ASN A 35 -7.137 39.012 16.968 1.00 33.43 H new ATOM 555 N LEU A 36 -4.930 33.727 18.217 1.00 5.13 N ATOM 556 CA LEU A 36 -3.938 32.705 17.901 1.00 3.04 C ATOM 557 C LEU A 36 -4.330 31.936 16.644 1.00 43.34 C ATOM 558 O LEU A 36 -3.477 31.580 15.831 1.00 33.24 O ATOM 559 CB LEU A 36 -3.781 31.738 19.076 1.00 33.20 C ATOM 560 CG LEU A 36 -2.888 30.522 18.830 1.00 65.22 C ATOM 561 CD1 LEU A 36 -2.130 30.151 20.095 1.00 3.32 C ATOM 562 CD2 LEU A 36 -3.714 29.343 18.337 1.00 54.23 C ATOM 0 H LEU A 36 -5.267 33.704 19.179 1.00 5.13 H new ATOM 0 HA LEU A 36 -2.986 33.203 17.718 1.00 3.04 H new ATOM 0 HB2 LEU A 36 -3.381 32.292 19.925 1.00 33.20 H new ATOM 0 HB3 LEU A 36 -4.771 31.384 19.364 1.00 33.20 H new ATOM 0 HG LEU A 36 -2.163 30.780 18.058 1.00 65.22 H new ATOM 0 HD11 LEU A 36 -1.500 29.283 19.900 1.00 3.32 H new ATOM 0 HD12 LEU A 36 -1.507 30.990 20.405 1.00 3.32 H new ATOM 0 HD13 LEU A 36 -2.839 29.914 20.888 1.00 3.32 H new ATOM 0 HD21 LEU A 36 -3.061 28.487 18.167 1.00 54.23 H new ATOM 0 HD22 LEU A 36 -4.463 29.085 19.086 1.00 54.23 H new ATOM 0 HD23 LEU A 36 -4.210 29.611 17.404 1.00 54.23 H new ATOM 574 N ASN A 37 -5.626 31.686 16.489 1.00 42.31 N ATOM 575 CA ASN A 37 -6.131 30.961 15.329 1.00 53.43 C ATOM 576 C ASN A 37 -5.731 31.661 14.033 1.00 20.13 C ATOM 577 O ASN A 37 -5.192 31.036 13.119 1.00 0.45 O ATOM 578 CB ASN A 37 -7.654 30.835 15.404 1.00 52.32 C ATOM 579 CG ASN A 37 -8.121 30.248 16.721 1.00 35.44 C ATOM 580 OD1 ASN A 37 -7.444 29.408 17.315 1.00 43.44 O ATOM 581 ND2 ASN A 37 -9.286 30.687 17.185 1.00 4.04 N ATOM 0 H ASN A 37 -6.345 31.975 17.152 1.00 42.31 H new ATOM 0 HA ASN A 37 -5.689 29.964 15.334 1.00 53.43 H new ATOM 0 HB2 ASN A 37 -8.104 31.818 15.268 1.00 52.32 H new ATOM 0 HB3 ASN A 37 -8.005 30.207 14.585 1.00 52.32 H new ATOM 0 HD21 ASN A 37 -9.652 30.327 18.066 1.00 4.04 H new ATOM 0 HD22 ASN A 37 -9.814 31.384 16.660 1.00 4.04 H new ATOM 588 N ASP A 38 -5.998 32.960 13.962 1.00 2.34 N ATOM 589 CA ASP A 38 -5.664 33.746 12.780 1.00 31.00 C ATOM 590 C ASP A 38 -4.180 33.623 12.447 1.00 55.20 C ATOM 591 O ASP A 38 -3.784 33.717 11.285 1.00 64.42 O ATOM 592 CB ASP A 38 -6.031 35.215 12.997 1.00 21.23 C ATOM 593 CG ASP A 38 -6.880 35.772 11.872 1.00 42.24 C ATOM 594 OD1 ASP A 38 -6.341 35.968 10.762 1.00 24.51 O ATOM 595 OD2 ASP A 38 -8.084 36.012 12.100 1.00 43.21 O ATOM 0 H ASP A 38 -6.445 33.491 14.709 1.00 2.34 H new ATOM 0 HA ASP A 38 -6.240 33.356 11.941 1.00 31.00 H new ATOM 0 HB2 ASP A 38 -6.570 35.316 13.939 1.00 21.23 H new ATOM 0 HB3 ASP A 38 -5.119 35.805 13.086 1.00 21.23 H new ATOM 600 N THR A 39 -3.364 33.414 13.475 1.00 44.32 N ATOM 601 CA THR A 39 -1.924 33.281 13.292 1.00 2.11 C ATOM 602 C THR A 39 -1.559 31.886 12.797 1.00 11.22 C ATOM 603 O THR A 39 -0.891 31.734 11.774 1.00 11.52 O ATOM 604 CB THR A 39 -1.163 33.564 14.601 1.00 2.40 C ATOM 605 OG1 THR A 39 -2.091 33.801 15.666 1.00 64.41 O ATOM 606 CG2 THR A 39 -0.246 34.768 14.444 1.00 1.13 C ATOM 0 H THR A 39 -3.676 33.333 14.443 1.00 44.32 H new ATOM 0 HA THR A 39 -1.631 34.017 12.543 1.00 2.11 H new ATOM 0 HB THR A 39 -0.554 32.691 14.837 1.00 2.40 H new ATOM 0 HG1 THR A 39 -1.640 34.280 16.392 1.00 64.41 H new ATOM 0 HG21 THR A 39 0.281 34.949 15.381 1.00 1.13 H new ATOM 0 HG22 THR A 39 0.478 34.573 13.652 1.00 1.13 H new ATOM 0 HG23 THR A 39 -0.839 35.646 14.186 1.00 1.13 H new ATOM 614 N PHE A 40 -2.002 30.869 13.529 1.00 52.21 N ATOM 615 CA PHE A 40 -1.722 29.486 13.164 1.00 62.50 C ATOM 616 C PHE A 40 -2.266 29.169 11.774 1.00 21.31 C ATOM 617 O PHE A 40 -1.617 28.485 10.982 1.00 24.15 O ATOM 618 CB PHE A 40 -2.332 28.531 14.193 1.00 64.14 C ATOM 619 CG PHE A 40 -1.921 27.099 13.999 1.00 1.20 C ATOM 620 CD1 PHE A 40 -0.607 26.776 13.702 1.00 21.41 C ATOM 621 CD2 PHE A 40 -2.849 26.077 14.114 1.00 72.14 C ATOM 622 CE1 PHE A 40 -0.225 25.459 13.524 1.00 55.13 C ATOM 623 CE2 PHE A 40 -2.474 24.759 13.937 1.00 64.42 C ATOM 624 CZ PHE A 40 -1.160 24.449 13.640 1.00 15.42 C ATOM 0 H PHE A 40 -2.556 30.977 14.378 1.00 52.21 H new ATOM 0 HA PHE A 40 -0.640 29.352 13.151 1.00 62.50 H new ATOM 0 HB2 PHE A 40 -2.040 28.852 15.193 1.00 64.14 H new ATOM 0 HB3 PHE A 40 -3.419 28.599 14.141 1.00 64.14 H new ATOM 0 HD1 PHE A 40 0.128 27.562 13.608 1.00 21.41 H new ATOM 0 HD2 PHE A 40 -3.877 26.313 14.345 1.00 72.14 H new ATOM 0 HE1 PHE A 40 0.803 25.220 13.295 1.00 55.13 H new ATOM 0 HE2 PHE A 40 -3.207 23.971 14.031 1.00 64.42 H new ATOM 0 HZ PHE A 40 -0.865 23.420 13.499 1.00 15.42 H new ATOM 634 N ASP A 41 -3.462 29.670 11.485 1.00 4.11 N ATOM 635 CA ASP A 41 -4.094 29.442 10.191 1.00 32.21 C ATOM 636 C ASP A 41 -3.204 29.939 9.056 1.00 32.50 C ATOM 637 O ASP A 41 -2.758 29.158 8.214 1.00 35.13 O ATOM 638 CB ASP A 41 -5.453 30.141 10.133 1.00 33.25 C ATOM 639 CG ASP A 41 -6.427 29.437 9.209 1.00 53.42 C ATOM 640 OD1 ASP A 41 -6.397 29.716 7.992 1.00 61.24 O ATOM 641 OD2 ASP A 41 -7.219 28.608 9.702 1.00 34.12 O ATOM 0 H ASP A 41 -4.013 30.237 12.130 1.00 4.11 H new ATOM 0 HA ASP A 41 -4.241 28.369 10.070 1.00 32.21 H new ATOM 0 HB2 ASP A 41 -5.877 30.188 11.136 1.00 33.25 H new ATOM 0 HB3 ASP A 41 -5.316 31.169 9.797 1.00 33.25 H new ATOM 646 N THR A 42 -2.950 31.243 9.038 1.00 43.31 N ATOM 647 CA THR A 42 -2.115 31.845 8.005 1.00 33.15 C ATOM 648 C THR A 42 -0.762 31.149 7.918 1.00 41.13 C ATOM 649 O THR A 42 -0.137 31.117 6.858 1.00 45.44 O ATOM 650 CB THR A 42 -1.892 33.346 8.268 1.00 40.21 C ATOM 651 OG1 THR A 42 -1.849 34.059 7.027 1.00 43.31 O ATOM 652 CG2 THR A 42 -0.599 33.575 9.035 1.00 25.13 C ATOM 0 H THR A 42 -3.310 31.903 9.727 1.00 43.31 H new ATOM 0 HA THR A 42 -2.644 31.724 7.060 1.00 33.15 H new ATOM 0 HB THR A 42 -2.723 33.714 8.870 1.00 40.21 H new ATOM 0 HG1 THR A 42 -1.709 35.013 7.202 1.00 43.31 H new ATOM 0 HG21 THR A 42 -0.463 34.642 9.209 1.00 25.13 H new ATOM 0 HG22 THR A 42 -0.646 33.055 9.992 1.00 25.13 H new ATOM 0 HG23 THR A 42 0.241 33.192 8.455 1.00 25.13 H new ATOM 660 N PHE A 43 -0.314 30.592 9.038 1.00 35.20 N ATOM 661 CA PHE A 43 0.966 29.896 9.087 1.00 1.03 C ATOM 662 C PHE A 43 0.877 28.542 8.389 1.00 51.31 C ATOM 663 O PHE A 43 1.590 28.284 7.420 1.00 72.32 O ATOM 664 CB PHE A 43 1.411 29.705 10.539 1.00 45.33 C ATOM 665 CG PHE A 43 2.818 29.195 10.672 1.00 12.01 C ATOM 666 CD1 PHE A 43 3.129 28.219 11.605 1.00 2.32 C ATOM 667 CD2 PHE A 43 3.828 29.692 9.865 1.00 65.53 C ATOM 668 CE1 PHE A 43 4.422 27.747 11.730 1.00 3.13 C ATOM 669 CE2 PHE A 43 5.123 29.223 9.985 1.00 61.00 C ATOM 670 CZ PHE A 43 5.421 28.251 10.920 1.00 73.43 C ATOM 0 H PHE A 43 -0.819 30.609 9.924 1.00 35.20 H new ATOM 0 HA PHE A 43 1.703 30.506 8.565 1.00 1.03 H new ATOM 0 HB2 PHE A 43 1.326 30.656 11.065 1.00 45.33 H new ATOM 0 HB3 PHE A 43 0.732 29.008 11.030 1.00 45.33 H new ATOM 0 HD1 PHE A 43 2.352 27.823 12.242 1.00 2.32 H new ATOM 0 HD2 PHE A 43 3.601 30.454 9.134 1.00 65.53 H new ATOM 0 HE1 PHE A 43 4.651 26.985 12.460 1.00 3.13 H new ATOM 0 HE2 PHE A 43 5.901 29.616 9.348 1.00 61.00 H new ATOM 0 HZ PHE A 43 6.433 27.886 11.018 1.00 73.43 H new ATOM 680 N ALA A 44 -0.004 27.682 8.889 1.00 21.03 N ATOM 681 CA ALA A 44 -0.188 26.356 8.314 1.00 71.45 C ATOM 682 C ALA A 44 -0.545 26.444 6.834 1.00 44.35 C ATOM 683 O ALA A 44 0.024 25.733 6.004 1.00 54.02 O ATOM 684 CB ALA A 44 -1.265 25.596 9.073 1.00 32.52 C ATOM 0 H ALA A 44 -0.602 27.880 9.691 1.00 21.03 H new ATOM 0 HA ALA A 44 0.754 25.815 8.403 1.00 71.45 H new ATOM 0 HB1 ALA A 44 -1.392 24.607 8.632 1.00 32.52 H new ATOM 0 HB2 ALA A 44 -0.970 25.493 10.117 1.00 32.52 H new ATOM 0 HB3 ALA A 44 -2.206 26.143 9.014 1.00 32.52 H new ATOM 690 N LEU A 45 -1.489 27.321 6.509 1.00 63.42 N ATOM 691 CA LEU A 45 -1.922 27.502 5.128 1.00 61.14 C ATOM 692 C LEU A 45 -0.723 27.597 4.189 1.00 12.41 C ATOM 693 O LEU A 45 -0.557 26.771 3.292 1.00 20.42 O ATOM 694 CB LEU A 45 -2.783 28.760 5.003 1.00 2.24 C ATOM 695 CG LEU A 45 -3.851 28.737 3.909 1.00 3.52 C ATOM 696 CD1 LEU A 45 -3.254 28.270 2.591 1.00 40.44 C ATOM 697 CD2 LEU A 45 -5.013 27.844 4.317 1.00 51.11 C ATOM 0 H LEU A 45 -1.969 27.918 7.183 1.00 63.42 H new ATOM 0 HA LEU A 45 -2.516 26.633 4.843 1.00 61.14 H new ATOM 0 HB2 LEU A 45 -3.275 28.936 5.960 1.00 2.24 H new ATOM 0 HB3 LEU A 45 -2.125 29.610 4.822 1.00 2.24 H new ATOM 0 HG LEU A 45 -4.228 29.751 3.774 1.00 3.52 H new ATOM 0 HD11 LEU A 45 -4.028 28.260 1.824 1.00 40.44 H new ATOM 0 HD12 LEU A 45 -2.456 28.950 2.292 1.00 40.44 H new ATOM 0 HD13 LEU A 45 -2.849 27.265 2.711 1.00 40.44 H new ATOM 0 HD21 LEU A 45 -5.764 27.840 3.527 1.00 51.11 H new ATOM 0 HD22 LEU A 45 -4.652 26.829 4.480 1.00 51.11 H new ATOM 0 HD23 LEU A 45 -5.458 28.223 5.237 1.00 51.11 H new ATOM 709 N ASP A 46 0.110 28.610 4.403 1.00 31.32 N ATOM 710 CA ASP A 46 1.296 28.812 3.579 1.00 74.44 C ATOM 711 C ASP A 46 2.074 27.509 3.418 1.00 53.44 C ATOM 712 O ASP A 46 2.429 27.120 2.305 1.00 22.10 O ATOM 713 CB ASP A 46 2.195 29.885 4.195 1.00 72.43 C ATOM 714 CG ASP A 46 2.751 30.840 3.157 1.00 31.30 C ATOM 715 OD1 ASP A 46 3.950 30.724 2.825 1.00 35.15 O ATOM 716 OD2 ASP A 46 1.987 31.702 2.676 1.00 43.43 O ATOM 0 H ASP A 46 -0.014 29.304 5.140 1.00 31.32 H new ATOM 0 HA ASP A 46 0.971 29.144 2.593 1.00 74.44 H new ATOM 0 HB2 ASP A 46 1.628 30.448 4.936 1.00 72.43 H new ATOM 0 HB3 ASP A 46 3.020 29.405 4.722 1.00 72.43 H new ATOM 721 N PHE A 47 2.336 26.841 4.536 1.00 61.33 N ATOM 722 CA PHE A 47 3.074 25.583 4.519 1.00 1.10 C ATOM 723 C PHE A 47 2.370 24.551 3.644 1.00 73.34 C ATOM 724 O PHE A 47 2.926 24.078 2.653 1.00 65.41 O ATOM 725 CB PHE A 47 3.231 25.041 5.941 1.00 21.50 C ATOM 726 CG PHE A 47 4.615 25.211 6.498 1.00 4.33 C ATOM 727 CD1 PHE A 47 5.717 24.722 5.815 1.00 31.10 C ATOM 728 CD2 PHE A 47 4.815 25.861 7.706 1.00 61.21 C ATOM 729 CE1 PHE A 47 6.992 24.878 6.325 1.00 62.42 C ATOM 730 CE2 PHE A 47 6.088 26.020 8.220 1.00 31.13 C ATOM 731 CZ PHE A 47 7.178 25.527 7.530 1.00 73.33 C ATOM 0 H PHE A 47 2.049 27.149 5.465 1.00 61.33 H new ATOM 0 HA PHE A 47 4.061 25.775 4.099 1.00 1.10 H new ATOM 0 HB2 PHE A 47 2.520 25.547 6.595 1.00 21.50 H new ATOM 0 HB3 PHE A 47 2.973 23.982 5.948 1.00 21.50 H new ATOM 0 HD1 PHE A 47 5.578 24.213 4.873 1.00 31.10 H new ATOM 0 HD2 PHE A 47 3.967 26.247 8.251 1.00 61.21 H new ATOM 0 HE1 PHE A 47 7.842 24.493 5.782 1.00 62.42 H new ATOM 0 HE2 PHE A 47 6.230 26.530 9.161 1.00 31.13 H new ATOM 0 HZ PHE A 47 8.173 25.649 7.932 1.00 73.33 H new ATOM 741 N SER A 48 1.142 24.206 4.017 1.00 32.45 N ATOM 742 CA SER A 48 0.362 23.226 3.270 1.00 50.11 C ATOM 743 C SER A 48 0.277 23.610 1.796 1.00 42.03 C ATOM 744 O SER A 48 0.097 22.754 0.929 1.00 23.05 O ATOM 745 CB SER A 48 -1.045 23.106 3.859 1.00 62.20 C ATOM 746 OG SER A 48 -1.471 21.755 3.890 1.00 71.34 O ATOM 0 H SER A 48 0.665 24.591 4.833 1.00 32.45 H new ATOM 0 HA SER A 48 0.864 22.262 3.349 1.00 50.11 H new ATOM 0 HB2 SER A 48 -1.056 23.518 4.868 1.00 62.20 H new ATOM 0 HB3 SER A 48 -1.743 23.697 3.266 1.00 62.20 H new ATOM 0 HG SER A 48 -2.372 21.705 4.272 1.00 71.34 H new ATOM 752 N ARG A 49 0.408 24.903 1.519 1.00 2.32 N ATOM 753 CA ARG A 49 0.345 25.402 0.151 1.00 43.13 C ATOM 754 C ARG A 49 1.401 24.730 -0.722 1.00 62.10 C ATOM 755 O ARG A 49 1.090 24.187 -1.781 1.00 72.52 O ATOM 756 CB ARG A 49 0.541 26.919 0.129 1.00 54.22 C ATOM 757 CG ARG A 49 0.014 27.583 -1.133 1.00 72.11 C ATOM 758 CD ARG A 49 -1.467 27.300 -1.335 1.00 3.33 C ATOM 759 NE ARG A 49 -2.150 28.408 -1.996 1.00 54.32 N ATOM 760 CZ ARG A 49 -1.981 28.717 -3.277 1.00 72.42 C ATOM 761 NH1 ARG A 49 -1.156 28.003 -4.031 1.00 5.54 N ATOM 762 NH2 ARG A 49 -2.639 29.740 -3.807 1.00 71.22 N ATOM 0 H ARG A 49 0.559 25.624 2.224 1.00 2.32 H new ATOM 0 HA ARG A 49 -0.640 25.164 -0.251 1.00 43.13 H new ATOM 0 HB2 ARG A 49 0.041 27.354 0.994 1.00 54.22 H new ATOM 0 HB3 ARG A 49 1.603 27.141 0.230 1.00 54.22 H new ATOM 0 HG2 ARG A 49 0.175 28.659 -1.073 1.00 72.11 H new ATOM 0 HG3 ARG A 49 0.575 27.224 -1.996 1.00 72.11 H new ATOM 0 HD2 ARG A 49 -1.585 26.394 -1.930 1.00 3.33 H new ATOM 0 HD3 ARG A 49 -1.935 27.110 -0.369 1.00 3.33 H new ATOM 0 HE ARG A 49 -2.792 28.976 -1.444 1.00 54.32 H new ATOM 0 HH11 ARG A 49 -0.650 27.215 -3.628 1.00 5.54 H new ATOM 0 HH12 ARG A 49 -1.028 28.242 -5.014 1.00 5.54 H new ATOM 0 HH21 ARG A 49 -3.276 30.290 -3.231 1.00 71.22 H new ATOM 0 HH22 ARG A 49 -2.508 29.976 -4.791 1.00 71.22 H new ATOM 776 N GLU A 50 2.650 24.772 -0.269 1.00 43.21 N ATOM 777 CA GLU A 50 3.752 24.168 -1.010 1.00 14.31 C ATOM 778 C GLU A 50 3.592 22.652 -1.082 1.00 3.31 C ATOM 779 O GLU A 50 3.972 22.023 -2.069 1.00 61.53 O ATOM 780 CB GLU A 50 5.089 24.521 -0.356 1.00 43.13 C ATOM 781 CG GLU A 50 6.138 25.010 -1.341 1.00 71.14 C ATOM 782 CD GLU A 50 6.646 23.906 -2.248 1.00 71.13 C ATOM 783 OE1 GLU A 50 7.713 23.333 -1.944 1.00 21.12 O ATOM 784 OE2 GLU A 50 5.977 23.615 -3.262 1.00 3.21 O ATOM 0 H GLU A 50 2.924 25.217 0.607 1.00 43.21 H new ATOM 0 HA GLU A 50 3.736 24.566 -2.025 1.00 14.31 H new ATOM 0 HB2 GLU A 50 4.923 25.291 0.397 1.00 43.13 H new ATOM 0 HB3 GLU A 50 5.472 23.643 0.164 1.00 43.13 H new ATOM 0 HG2 GLU A 50 5.715 25.809 -1.950 1.00 71.14 H new ATOM 0 HG3 GLU A 50 6.976 25.438 -0.791 1.00 71.14 H new ATOM 791 N LYS A 51 3.028 22.072 -0.028 1.00 44.00 N ATOM 792 CA LYS A 51 2.817 20.630 0.030 1.00 1.54 C ATOM 793 C LYS A 51 1.895 20.170 -1.094 1.00 34.24 C ATOM 794 O LYS A 51 2.188 19.201 -1.794 1.00 63.12 O ATOM 795 CB LYS A 51 2.225 20.236 1.385 1.00 34.31 C ATOM 796 CG LYS A 51 1.277 19.051 1.312 1.00 31.13 C ATOM 797 CD LYS A 51 -0.176 19.495 1.359 1.00 25.01 C ATOM 798 CE LYS A 51 -1.082 18.513 0.633 1.00 52.00 C ATOM 799 NZ LYS A 51 -0.846 17.110 1.073 1.00 11.24 N ATOM 0 H LYS A 51 2.709 22.578 0.798 1.00 44.00 H new ATOM 0 HA LYS A 51 3.783 20.140 -0.094 1.00 1.54 H new ATOM 0 HB2 LYS A 51 3.037 19.999 2.072 1.00 34.31 H new ATOM 0 HB3 LYS A 51 1.693 21.091 1.802 1.00 34.31 H new ATOM 0 HG2 LYS A 51 1.459 18.495 0.392 1.00 31.13 H new ATOM 0 HG3 LYS A 51 1.478 18.372 2.140 1.00 31.13 H new ATOM 0 HD2 LYS A 51 -0.496 19.588 2.397 1.00 25.01 H new ATOM 0 HD3 LYS A 51 -0.271 20.482 0.907 1.00 25.01 H new ATOM 0 HE2 LYS A 51 -2.124 18.779 0.812 1.00 52.00 H new ATOM 0 HE3 LYS A 51 -0.914 18.590 -0.441 1.00 52.00 H new ATOM 0 HZ1 LYS A 51 -1.626 16.507 0.743 1.00 11.24 H new ATOM 0 HZ2 LYS A 51 0.050 16.767 0.673 1.00 11.24 H new ATOM 0 HZ3 LYS A 51 -0.797 17.075 2.111 1.00 11.24 H new ATOM 813 N LYS A 52 0.778 20.871 -1.262 1.00 25.25 N ATOM 814 CA LYS A 52 -0.186 20.536 -2.302 1.00 55.22 C ATOM 815 C LYS A 52 0.469 20.558 -3.679 1.00 61.43 C ATOM 816 O LYS A 52 0.382 19.589 -4.435 1.00 22.43 O ATOM 817 CB LYS A 52 -1.362 21.515 -2.270 1.00 53.20 C ATOM 818 CG LYS A 52 -2.343 21.325 -3.414 1.00 14.31 C ATOM 819 CD LYS A 52 -3.110 20.020 -3.280 1.00 13.42 C ATOM 820 CE LYS A 52 -4.354 20.191 -2.421 1.00 72.32 C ATOM 821 NZ LYS A 52 -5.410 19.201 -2.772 1.00 52.12 N ATOM 0 H LYS A 52 0.519 21.675 -0.690 1.00 25.25 H new ATOM 0 HA LYS A 52 -0.554 19.528 -2.110 1.00 55.22 H new ATOM 0 HB2 LYS A 52 -1.893 21.401 -1.325 1.00 53.20 H new ATOM 0 HB3 LYS A 52 -0.976 22.534 -2.299 1.00 53.20 H new ATOM 0 HG2 LYS A 52 -3.044 22.159 -3.436 1.00 14.31 H new ATOM 0 HG3 LYS A 52 -1.805 21.336 -4.362 1.00 14.31 H new ATOM 0 HD2 LYS A 52 -3.396 19.661 -4.269 1.00 13.42 H new ATOM 0 HD3 LYS A 52 -2.464 19.260 -2.840 1.00 13.42 H new ATOM 0 HE2 LYS A 52 -4.088 20.081 -1.370 1.00 72.32 H new ATOM 0 HE3 LYS A 52 -4.746 21.200 -2.546 1.00 72.32 H new ATOM 0 HZ1 LYS A 52 -6.241 19.350 -2.165 1.00 52.12 H new ATOM 0 HZ2 LYS A 52 -5.683 19.323 -3.768 1.00 52.12 H new ATOM 0 HZ3 LYS A 52 -5.045 18.238 -2.628 1.00 52.12 H new ATOM 835 N LEU A 53 1.126 21.667 -3.999 1.00 51.05 N ATOM 836 CA LEU A 53 1.798 21.814 -5.286 1.00 21.12 C ATOM 837 C LEU A 53 2.749 20.648 -5.540 1.00 15.22 C ATOM 838 O LEU A 53 3.003 20.279 -6.687 1.00 51.22 O ATOM 839 CB LEU A 53 2.569 23.135 -5.333 1.00 34.40 C ATOM 840 CG LEU A 53 2.191 24.092 -6.464 1.00 11.03 C ATOM 841 CD1 LEU A 53 1.047 24.998 -6.036 1.00 1.51 C ATOM 842 CD2 LEU A 53 3.397 24.917 -6.889 1.00 72.35 C ATOM 0 H LEU A 53 1.208 22.478 -3.385 1.00 51.05 H new ATOM 0 HA LEU A 53 1.038 21.816 -6.067 1.00 21.12 H new ATOM 0 HB2 LEU A 53 2.425 23.651 -4.384 1.00 34.40 H new ATOM 0 HB3 LEU A 53 3.632 22.909 -5.415 1.00 34.40 H new ATOM 0 HG LEU A 53 1.860 23.502 -7.319 1.00 11.03 H new ATOM 0 HD11 LEU A 53 0.791 25.672 -6.853 1.00 1.51 H new ATOM 0 HD12 LEU A 53 0.178 24.391 -5.781 1.00 1.51 H new ATOM 0 HD13 LEU A 53 1.350 25.581 -5.166 1.00 1.51 H new ATOM 0 HD21 LEU A 53 3.110 25.593 -7.695 1.00 72.35 H new ATOM 0 HD22 LEU A 53 3.758 25.497 -6.040 1.00 72.35 H new ATOM 0 HD23 LEU A 53 4.188 24.253 -7.237 1.00 72.35 H new ATOM 854 N LEU A 54 3.269 20.071 -4.463 1.00 30.33 N ATOM 855 CA LEU A 54 4.190 18.944 -4.568 1.00 50.21 C ATOM 856 C LEU A 54 3.437 17.652 -4.868 1.00 24.33 C ATOM 857 O LEU A 54 3.803 16.906 -5.776 1.00 12.40 O ATOM 858 CB LEU A 54 4.992 18.793 -3.274 1.00 72.23 C ATOM 859 CG LEU A 54 5.623 17.421 -3.033 1.00 5.43 C ATOM 860 CD1 LEU A 54 6.926 17.562 -2.261 1.00 2.33 C ATOM 861 CD2 LEU A 54 4.656 16.512 -2.289 1.00 2.22 C ATOM 0 H LEU A 54 3.069 20.364 -3.507 1.00 30.33 H new ATOM 0 HA LEU A 54 4.876 19.142 -5.392 1.00 50.21 H new ATOM 0 HB2 LEU A 54 5.785 19.541 -3.272 1.00 72.23 H new ATOM 0 HB3 LEU A 54 4.336 19.022 -2.434 1.00 72.23 H new ATOM 0 HG LEU A 54 5.844 16.969 -4.000 1.00 5.43 H new ATOM 0 HD11 LEU A 54 7.361 16.576 -2.098 1.00 2.33 H new ATOM 0 HD12 LEU A 54 7.622 18.176 -2.832 1.00 2.33 H new ATOM 0 HD13 LEU A 54 6.729 18.035 -1.299 1.00 2.33 H new ATOM 0 HD21 LEU A 54 5.122 15.540 -2.126 1.00 2.22 H new ATOM 0 HD22 LEU A 54 4.403 16.959 -1.327 1.00 2.22 H new ATOM 0 HD23 LEU A 54 3.749 16.385 -2.879 1.00 2.22 H new ATOM 873 N GLU A 55 2.384 17.395 -4.099 1.00 32.52 N ATOM 874 CA GLU A 55 1.579 16.192 -4.284 1.00 4.54 C ATOM 875 C GLU A 55 0.922 16.184 -5.661 1.00 65.10 C ATOM 876 O GLU A 55 0.912 15.163 -6.349 1.00 64.43 O ATOM 877 CB GLU A 55 0.508 16.096 -3.195 1.00 43.41 C ATOM 878 CG GLU A 55 -0.383 14.872 -3.324 1.00 45.31 C ATOM 879 CD GLU A 55 -1.475 14.832 -2.273 1.00 50.43 C ATOM 880 OE1 GLU A 55 -2.663 14.792 -2.655 1.00 55.03 O ATOM 881 OE2 GLU A 55 -1.142 14.842 -1.070 1.00 32.11 O ATOM 0 H GLU A 55 2.068 18.002 -3.343 1.00 32.52 H new ATOM 0 HA GLU A 55 2.240 15.328 -4.211 1.00 4.54 H new ATOM 0 HB2 GLU A 55 0.994 16.080 -2.220 1.00 43.41 H new ATOM 0 HB3 GLU A 55 -0.112 16.992 -3.227 1.00 43.41 H new ATOM 0 HG2 GLU A 55 -0.837 14.861 -4.315 1.00 45.31 H new ATOM 0 HG3 GLU A 55 0.227 13.973 -3.243 1.00 45.31 H new ATOM 888 N CYS A 56 0.375 17.328 -6.056 1.00 31.03 N ATOM 889 CA CYS A 56 -0.286 17.453 -7.350 1.00 62.01 C ATOM 890 C CYS A 56 -1.499 16.533 -7.432 1.00 73.22 C ATOM 891 O CYS A 56 -1.644 15.605 -6.635 1.00 1.45 O ATOM 892 CB CYS A 56 0.693 17.128 -8.479 1.00 63.02 C ATOM 893 SG CYS A 56 0.491 18.158 -9.951 1.00 51.31 S ATOM 0 H CYS A 56 0.376 18.182 -5.499 1.00 31.03 H new ATOM 0 HA CYS A 56 -0.626 18.483 -7.459 1.00 62.01 H new ATOM 0 HB2 CYS A 56 1.711 17.241 -8.106 1.00 63.02 H new ATOM 0 HB3 CYS A 56 0.571 16.082 -8.761 1.00 63.02 H new ATOM 0 HG CYS A 56 1.365 17.809 -10.848 1.00 51.31 H new ATOM 899 N LEU A 57 -2.370 16.796 -8.400 1.00 72.02 N ATOM 900 CA LEU A 57 -3.573 15.992 -8.586 1.00 54.41 C ATOM 901 C LEU A 57 -4.481 16.081 -7.364 1.00 34.43 C ATOM 902 O LEU A 57 -4.056 16.512 -6.292 1.00 52.40 O ATOM 903 CB LEU A 57 -3.200 14.533 -8.854 1.00 2.41 C ATOM 904 CG LEU A 57 -1.988 14.306 -9.759 1.00 34.02 C ATOM 905 CD1 LEU A 57 -1.553 12.850 -9.712 1.00 72.41 C ATOM 906 CD2 LEU A 57 -2.304 14.725 -11.187 1.00 62.34 C ATOM 0 H LEU A 57 -2.266 17.560 -9.068 1.00 72.02 H new ATOM 0 HA LEU A 57 -4.113 16.385 -9.447 1.00 54.41 H new ATOM 0 HB2 LEU A 57 -3.011 14.046 -7.898 1.00 2.41 H new ATOM 0 HB3 LEU A 57 -4.060 14.035 -9.301 1.00 2.41 H new ATOM 0 HG LEU A 57 -1.165 14.921 -9.395 1.00 34.02 H new ATOM 0 HD11 LEU A 57 -0.690 12.707 -10.362 1.00 72.41 H new ATOM 0 HD12 LEU A 57 -1.286 12.583 -8.690 1.00 72.41 H new ATOM 0 HD13 LEU A 57 -2.371 12.215 -10.051 1.00 72.41 H new ATOM 0 HD21 LEU A 57 -1.431 14.557 -11.817 1.00 62.34 H new ATOM 0 HD22 LEU A 57 -3.141 14.136 -11.562 1.00 62.34 H new ATOM 0 HD23 LEU A 57 -2.567 15.783 -11.206 1.00 62.34 H new ATOM 918 N ASP A 58 -5.733 15.667 -7.532 1.00 25.15 N ATOM 919 CA ASP A 58 -6.700 15.696 -6.441 1.00 33.11 C ATOM 920 C ASP A 58 -7.990 14.987 -6.840 1.00 75.43 C ATOM 921 O ASP A 58 -8.059 14.346 -7.889 1.00 74.14 O ATOM 922 CB ASP A 58 -7.002 17.140 -6.036 1.00 64.23 C ATOM 923 CG ASP A 58 -7.984 17.811 -6.976 1.00 11.23 C ATOM 924 OD1 ASP A 58 -8.909 18.490 -6.481 1.00 71.45 O ATOM 925 OD2 ASP A 58 -7.827 17.659 -8.205 1.00 54.10 O ATOM 0 H ASP A 58 -6.101 15.308 -8.413 1.00 25.15 H new ATOM 0 HA ASP A 58 -6.266 15.172 -5.590 1.00 33.11 H new ATOM 0 HB2 ASP A 58 -7.405 17.154 -5.023 1.00 64.23 H new ATOM 0 HB3 ASP A 58 -6.074 17.711 -6.017 1.00 64.23 H new ATOM 930 N TYR A 59 -9.010 15.105 -5.997 1.00 23.32 N ATOM 931 CA TYR A 59 -10.297 14.472 -6.260 1.00 23.12 C ATOM 932 C TYR A 59 -11.447 15.411 -5.909 1.00 71.24 C ATOM 933 O TYR A 59 -11.355 16.200 -4.968 1.00 54.45 O ATOM 934 CB TYR A 59 -10.423 13.173 -5.462 1.00 23.01 C ATOM 935 CG TYR A 59 -11.475 12.231 -6.001 1.00 34.11 C ATOM 936 CD1 TYR A 59 -11.150 11.257 -6.937 1.00 52.13 C ATOM 937 CD2 TYR A 59 -12.795 12.315 -5.575 1.00 11.12 C ATOM 938 CE1 TYR A 59 -12.109 10.395 -7.433 1.00 63.42 C ATOM 939 CE2 TYR A 59 -13.760 11.456 -6.064 1.00 62.11 C ATOM 940 CZ TYR A 59 -13.412 10.498 -6.993 1.00 62.41 C ATOM 941 OH TYR A 59 -14.370 9.641 -7.484 1.00 72.20 O ATOM 0 H TYR A 59 -8.970 15.633 -5.125 1.00 23.32 H new ATOM 0 HA TYR A 59 -10.350 14.243 -7.324 1.00 23.12 H new ATOM 0 HB2 TYR A 59 -9.459 12.664 -5.458 1.00 23.01 H new ATOM 0 HB3 TYR A 59 -10.660 13.415 -4.426 1.00 23.01 H new ATOM 0 HD1 TYR A 59 -10.130 11.172 -7.283 1.00 52.13 H new ATOM 0 HD2 TYR A 59 -13.071 13.065 -4.849 1.00 11.12 H new ATOM 0 HE1 TYR A 59 -11.840 9.644 -8.161 1.00 63.42 H new ATOM 0 HE2 TYR A 59 -14.781 11.534 -5.721 1.00 62.11 H new ATOM 0 HH TYR A 59 -15.235 9.846 -7.071 1.00 72.20 H new ATOM 951 N LEU A 60 -12.530 15.319 -6.673 1.00 35.54 N ATOM 952 CA LEU A 60 -13.701 16.158 -6.444 1.00 12.40 C ATOM 953 C LEU A 60 -13.345 17.636 -6.575 1.00 33.12 C ATOM 954 O LEU A 60 -12.895 18.085 -7.628 1.00 51.54 O ATOM 955 CB LEU A 60 -14.287 15.884 -5.058 1.00 13.11 C ATOM 956 CG LEU A 60 -15.803 16.040 -4.927 1.00 42.02 C ATOM 957 CD1 LEU A 60 -16.315 15.279 -3.714 1.00 71.34 C ATOM 958 CD2 LEU A 60 -16.182 17.511 -4.835 1.00 24.01 C ATOM 0 H LEU A 60 -12.621 14.672 -7.456 1.00 35.54 H new ATOM 0 HA LEU A 60 -14.446 15.913 -7.201 1.00 12.40 H new ATOM 0 HB2 LEU A 60 -14.020 14.868 -4.767 1.00 13.11 H new ATOM 0 HB3 LEU A 60 -13.810 16.556 -4.345 1.00 13.11 H new ATOM 0 HG LEU A 60 -16.270 15.620 -5.818 1.00 42.02 H new ATOM 0 HD11 LEU A 60 -17.395 15.402 -3.637 1.00 71.34 H new ATOM 0 HD12 LEU A 60 -16.077 14.221 -3.821 1.00 71.34 H new ATOM 0 HD13 LEU A 60 -15.841 15.668 -2.813 1.00 71.34 H new ATOM 0 HD21 LEU A 60 -17.264 17.603 -4.742 1.00 24.01 H new ATOM 0 HD22 LEU A 60 -15.704 17.956 -3.962 1.00 24.01 H new ATOM 0 HD23 LEU A 60 -15.850 18.029 -5.734 1.00 24.01 H new TER 970 LEU A 60