USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 32 ASN : amide:sc= -0.605 K(o=-4.6,f=-10!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -143:sc= -4.02! (180deg=-6.24!) USER MOD Set 2.1: A 9 SER OG : rot 180:sc= -0.149 USER MOD Set 2.2: A 10 HIS : no HD1:sc= -0.134 K(o=-0.28,f=0.63) USER MOD Single : A 4 SER OG : rot -124:sc= 0.989 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.75 K(o=-1.8,f=-0.69!) USER MOD Single : A 21 MET CE :methyl 139:sc= -0.167 (180deg=-1.24) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -143:sc= 1.32 (180deg=1.04) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.619 K(o=0.62,f=-0.84) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N ASP A 3 11.194 -5.730 3.464 1.00 4.10 N ATOM 29 CA ASP A 3 12.283 -5.139 4.220 1.00 4.30 C ATOM 30 C ASP A 3 12.513 -3.709 3.780 1.00 4.35 C ATOM 31 O ASP A 3 11.684 -3.157 3.068 1.00 4.55 O ATOM 32 CB ASP A 3 13.552 -5.986 4.043 1.00 4.70 C ATOM 33 CG ASP A 3 13.950 -6.186 2.589 1.00 5.28 C ATOM 34 OD1 ASP A 3 13.053 -6.441 1.767 1.00 5.68 O1- ATOM 35 OD2 ASP A 3 15.150 -6.049 2.257 1.00 5.67 O ATOM 0 HA ASP A 3 12.023 -5.123 5.278 1.00 4.30 H new ATOM 0 HB2 ASP A 3 14.375 -5.508 4.574 1.00 4.70 H new ATOM 0 HB3 ASP A 3 13.396 -6.960 4.506 1.00 4.70 H new ATOM 40 N SER A 4 13.627 -3.115 4.215 1.00 4.56 N ATOM 41 CA SER A 4 13.914 -1.708 3.945 1.00 4.99 C ATOM 42 C SER A 4 12.891 -0.821 4.666 1.00 4.83 C ATOM 43 O SER A 4 12.027 -1.322 5.391 1.00 5.15 O ATOM 44 CB SER A 4 13.941 -1.464 2.426 1.00 5.57 C ATOM 45 OG SER A 4 13.989 -0.086 2.084 1.00 5.93 O ATOM 0 H SER A 4 14.347 -3.591 4.758 1.00 4.56 H new ATOM 0 HA SER A 4 14.898 -1.445 4.332 1.00 4.99 H new ATOM 0 HB2 SER A 4 14.807 -1.969 1.998 1.00 5.57 H new ATOM 0 HB3 SER A 4 13.056 -1.913 1.976 1.00 5.57 H new ATOM 0 HG SER A 4 13.237 0.131 1.494 1.00 5.93 H new ATOM 51 N GLU A 5 13.004 0.489 4.510 1.00 4.71 N ATOM 52 CA GLU A 5 12.133 1.412 5.220 1.00 4.83 C ATOM 53 C GLU A 5 11.749 2.587 4.334 1.00 4.42 C ATOM 54 O GLU A 5 12.603 3.194 3.689 1.00 4.64 O ATOM 55 CB GLU A 5 12.826 1.930 6.483 1.00 5.47 C ATOM 56 CG GLU A 5 13.142 0.848 7.502 1.00 5.80 C ATOM 57 CD GLU A 5 14.000 1.363 8.634 1.00 6.26 C ATOM 58 OE1 GLU A 5 15.231 1.452 8.464 1.00 6.55 O1- ATOM 59 OE2 GLU A 5 13.441 1.671 9.706 1.00 6.56 O ATOM 0 H GLU A 5 13.688 0.936 3.900 1.00 4.71 H new ATOM 0 HA GLU A 5 11.228 0.873 5.498 1.00 4.83 H new ATOM 0 HB2 GLU A 5 13.753 2.428 6.198 1.00 5.47 H new ATOM 0 HB3 GLU A 5 12.191 2.682 6.951 1.00 5.47 H new ATOM 0 HG2 GLU A 5 12.212 0.449 7.906 1.00 5.80 H new ATOM 0 HG3 GLU A 5 13.654 0.023 7.007 1.00 5.80 H new ATOM 66 N CYS A 6 10.463 2.893 4.304 1.00 4.12 N ATOM 67 CA CYS A 6 9.965 4.054 3.585 1.00 3.84 C ATOM 68 C CYS A 6 9.786 5.235 4.528 1.00 3.98 C ATOM 69 O CYS A 6 9.068 5.136 5.522 1.00 4.05 O ATOM 70 CB CYS A 6 8.634 3.735 2.914 1.00 3.51 C ATOM 71 SG CYS A 6 8.764 2.831 1.341 1.00 3.47 S ATOM 0 H CYS A 6 9.739 2.349 4.773 1.00 4.12 H new ATOM 0 HA CYS A 6 10.698 4.316 2.822 1.00 3.84 H new ATOM 0 HB2 CYS A 6 8.028 3.148 3.604 1.00 3.51 H new ATOM 0 HB3 CYS A 6 8.101 4.669 2.736 1.00 3.51 H new ATOM 76 N PRO A 7 10.464 6.358 4.246 1.00 4.24 N ATOM 77 CA PRO A 7 10.320 7.585 5.010 1.00 4.49 C ATOM 78 C PRO A 7 9.270 8.538 4.424 1.00 4.13 C ATOM 79 O PRO A 7 8.535 8.187 3.495 1.00 3.87 O ATOM 80 CB PRO A 7 11.719 8.209 4.922 1.00 4.95 C ATOM 81 CG PRO A 7 12.447 7.475 3.827 1.00 5.01 C ATOM 82 CD PRO A 7 11.469 6.516 3.199 1.00 4.51 C ATOM 0 HA PRO A 7 9.976 7.392 6.026 1.00 4.49 H new ATOM 0 HB2 PRO A 7 11.655 9.274 4.699 1.00 4.95 H new ATOM 0 HB3 PRO A 7 12.247 8.113 5.871 1.00 4.95 H new ATOM 0 HG2 PRO A 7 12.829 8.175 3.084 1.00 5.01 H new ATOM 0 HG3 PRO A 7 13.306 6.938 4.230 1.00 5.01 H new ATOM 0 HD2 PRO A 7 11.039 6.918 2.281 1.00 4.51 H new ATOM 0 HD3 PRO A 7 11.940 5.567 2.942 1.00 4.51 H new ATOM 90 N LEU A 8 9.241 9.762 4.934 1.00 4.29 N ATOM 91 CA LEU A 8 8.266 10.770 4.506 1.00 4.25 C ATOM 92 C LEU A 8 8.359 11.056 3.000 1.00 3.81 C ATOM 93 O LEU A 8 7.523 11.752 2.429 1.00 3.84 O ATOM 94 CB LEU A 8 8.510 12.058 5.292 1.00 4.90 C ATOM 95 CG LEU A 8 7.413 13.120 5.184 1.00 5.74 C ATOM 96 CD1 LEU A 8 6.118 12.619 5.802 1.00 6.22 C ATOM 97 CD2 LEU A 8 7.855 14.410 5.855 1.00 6.44 C ATOM 0 H LEU A 8 9.887 10.088 5.653 1.00 4.29 H new ATOM 0 HA LEU A 8 7.266 10.384 4.703 1.00 4.25 H new ATOM 0 HB2 LEU A 8 8.639 11.801 6.343 1.00 4.90 H new ATOM 0 HB3 LEU A 8 9.449 12.496 4.953 1.00 4.90 H new ATOM 0 HG LEU A 8 7.234 13.321 4.128 1.00 5.74 H new ATOM 0 HD11 LEU A 8 5.351 13.389 5.715 1.00 6.22 H new ATOM 0 HD12 LEU A 8 5.790 11.720 5.281 1.00 6.22 H new ATOM 0 HD13 LEU A 8 6.282 12.388 6.855 1.00 6.22 H new ATOM 0 HD21 LEU A 8 7.064 15.155 5.769 1.00 6.44 H new ATOM 0 HD22 LEU A 8 8.062 14.220 6.908 1.00 6.44 H new ATOM 0 HD23 LEU A 8 8.757 14.782 5.370 1.00 6.44 H new ATOM 109 N SER A 9 9.368 10.491 2.365 1.00 3.66 N ATOM 110 CA SER A 9 9.641 10.741 0.964 1.00 3.62 C ATOM 111 C SER A 9 9.019 9.664 0.076 1.00 3.27 C ATOM 112 O SER A 9 8.416 9.972 -0.948 1.00 3.28 O ATOM 113 CB SER A 9 11.151 10.789 0.755 1.00 3.98 C ATOM 114 OG SER A 9 11.773 9.699 1.416 1.00 4.43 O ATOM 0 H SER A 9 10.022 9.845 2.807 1.00 3.66 H new ATOM 0 HA SER A 9 9.196 11.695 0.683 1.00 3.62 H new ATOM 0 HB2 SER A 9 11.379 10.755 -0.310 1.00 3.98 H new ATOM 0 HB3 SER A 9 11.548 11.730 1.137 1.00 3.98 H new ATOM 0 HG SER A 9 12.742 9.740 1.273 1.00 4.43 H new ATOM 120 N HIS A 10 9.146 8.404 0.487 1.00 3.23 N ATOM 121 CA HIS A 10 8.723 7.287 -0.358 1.00 3.27 C ATOM 122 C HIS A 10 7.291 6.869 -0.049 1.00 2.73 C ATOM 123 O HIS A 10 6.409 7.010 -0.894 1.00 2.62 O ATOM 124 CB HIS A 10 9.678 6.097 -0.204 1.00 4.03 C ATOM 125 CG HIS A 10 11.030 6.324 -0.815 1.00 4.87 C ATOM 126 ND1 HIS A 10 11.425 5.758 -2.008 1.00 5.48 N ATOM 127 CD2 HIS A 10 12.085 7.058 -0.386 1.00 5.59 C ATOM 128 CE1 HIS A 10 12.659 6.134 -2.284 1.00 6.39 C ATOM 129 NE2 HIS A 10 13.082 6.924 -1.317 1.00 6.46 N ATOM 0 H HIS A 10 9.534 8.131 1.390 1.00 3.23 H new ATOM 0 HA HIS A 10 8.756 7.624 -1.394 1.00 3.27 H new ATOM 0 HB2 HIS A 10 9.801 5.876 0.856 1.00 4.03 H new ATOM 0 HB3 HIS A 10 9.225 5.218 -0.662 1.00 4.03 H new ATOM 0 HD2 HIS A 10 12.132 7.641 0.522 1.00 5.59 H new ATOM 0 HE1 HIS A 10 13.227 5.844 -3.155 1.00 6.39 H new ATOM 0 HE2 HIS A 10 14.001 7.364 -1.269 1.00 6.46 H new ATOM 138 N ASP A 11 7.059 6.346 1.149 1.00 2.74 N ATOM 139 CA ASP A 11 5.699 6.073 1.613 1.00 2.64 C ATOM 140 C ASP A 11 4.917 7.375 1.665 1.00 2.26 C ATOM 141 O ASP A 11 3.707 7.405 1.440 1.00 2.27 O ATOM 142 CB ASP A 11 5.708 5.396 2.993 1.00 3.46 C ATOM 143 CG ASP A 11 5.676 6.369 4.159 1.00 4.20 C ATOM 144 OD1 ASP A 11 4.585 6.838 4.525 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 6.742 6.660 4.715 1.00 4.53 O ATOM 0 H ASP A 11 7.790 6.102 1.817 1.00 2.74 H new ATOM 0 HA ASP A 11 5.220 5.387 0.914 1.00 2.64 H new ATOM 0 HB2 ASP A 11 4.848 4.730 3.065 1.00 3.46 H new ATOM 0 HB3 ASP A 11 6.600 4.775 3.076 1.00 3.46 H new ATOM 150 N GLY A 12 5.633 8.453 1.948 1.00 2.34 N ATOM 151 CA GLY A 12 5.041 9.772 1.913 1.00 2.66 C ATOM 152 C GLY A 12 4.630 10.180 0.511 1.00 2.53 C ATOM 153 O GLY A 12 3.826 11.098 0.337 1.00 3.02 O ATOM 0 H GLY A 12 6.620 8.436 2.203 1.00 2.34 H new ATOM 0 HA2 GLY A 12 4.169 9.794 2.566 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.752 10.498 2.307 1.00 2.66 H new ATOM 157 N TYR A 13 5.190 9.509 -0.493 1.00 2.32 N ATOM 158 CA TYR A 13 4.820 9.761 -1.880 1.00 2.71 C ATOM 159 C TYR A 13 3.675 8.842 -2.297 1.00 2.33 C ATOM 160 O TYR A 13 3.002 9.088 -3.302 1.00 2.85 O ATOM 161 CB TYR A 13 6.022 9.571 -2.812 1.00 3.18 C ATOM 162 CG TYR A 13 5.794 10.106 -4.209 1.00 3.93 C ATOM 163 CD1 TYR A 13 5.936 11.459 -4.491 1.00 4.79 C ATOM 164 CD2 TYR A 13 5.453 9.252 -5.251 1.00 4.13 C ATOM 165 CE1 TYR A 13 5.747 11.946 -5.770 1.00 5.67 C ATOM 166 CE2 TYR A 13 5.259 9.732 -6.532 1.00 4.96 C ATOM 167 CZ TYR A 13 5.344 11.103 -6.768 1.00 5.68 C ATOM 168 OH TYR A 13 5.220 11.559 -8.065 1.00 6.63 O ATOM 0 H TYR A 13 5.901 8.788 -0.370 1.00 2.32 H new ATOM 0 HA TYR A 13 4.489 10.796 -1.961 1.00 2.71 H new ATOM 0 HB2 TYR A 13 6.890 10.068 -2.378 1.00 3.18 H new ATOM 0 HB3 TYR A 13 6.260 8.509 -2.873 1.00 3.18 H new ATOM 0 HD1 TYR A 13 6.199 12.142 -3.697 1.00 4.79 H new ATOM 0 HD2 TYR A 13 5.338 8.196 -5.056 1.00 4.13 H new ATOM 0 HE1 TYR A 13 5.917 12.991 -5.981 1.00 5.67 H new ATOM 0 HE2 TYR A 13 5.044 9.051 -7.343 1.00 4.96 H new ATOM 0 HH TYR A 13 4.924 10.825 -8.643 1.00 6.63 H new ATOM 178 N CYS A 14 3.453 7.782 -1.524 1.00 1.67 N ATOM 179 CA CYS A 14 2.301 6.915 -1.743 1.00 1.32 C ATOM 180 C CYS A 14 1.011 7.724 -1.479 1.00 1.16 C ATOM 181 O CYS A 14 1.093 8.866 -1.026 1.00 1.33 O ATOM 182 CB CYS A 14 2.388 5.659 -0.863 1.00 1.13 C ATOM 183 SG CYS A 14 3.854 4.595 -1.155 1.00 1.50 S ATOM 0 H CYS A 14 4.052 7.505 -0.746 1.00 1.67 H new ATOM 0 HA CYS A 14 2.287 6.568 -2.776 1.00 1.32 H new ATOM 0 HB2 CYS A 14 2.386 5.967 0.182 1.00 1.13 H new ATOM 0 HB3 CYS A 14 1.490 5.062 -1.021 1.00 1.13 H new ATOM 188 N LEU A 15 -0.169 7.159 -1.705 1.00 1.00 N ATOM 189 CA LEU A 15 -1.330 8.006 -1.983 1.00 1.03 C ATOM 190 C LEU A 15 -2.168 8.359 -0.758 1.00 0.99 C ATOM 191 O LEU A 15 -1.905 9.360 -0.089 1.00 1.14 O ATOM 192 CB LEU A 15 -2.212 7.375 -3.056 1.00 1.13 C ATOM 193 CG LEU A 15 -1.505 7.120 -4.386 1.00 1.24 C ATOM 194 CD1 LEU A 15 -2.490 6.620 -5.426 1.00 1.41 C ATOM 195 CD2 LEU A 15 -0.816 8.381 -4.882 1.00 1.36 C ATOM 0 H LEU A 15 -0.349 6.155 -1.703 1.00 1.00 H new ATOM 0 HA LEU A 15 -0.916 8.948 -2.342 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -2.602 6.430 -2.679 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.069 8.025 -3.233 1.00 1.13 H new ATOM 0 HG LEU A 15 -0.748 6.353 -4.224 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -1.968 6.444 -6.367 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -2.941 5.689 -5.082 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -3.269 7.367 -5.578 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -0.319 8.175 -5.830 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -1.556 9.168 -5.023 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -0.078 8.705 -4.148 1.00 1.36 H new ATOM 207 N HIS A 16 -3.165 7.538 -0.455 1.00 0.93 N ATOM 208 CA HIS A 16 -4.227 7.954 0.464 1.00 1.00 C ATOM 209 C HIS A 16 -3.962 7.460 1.874 1.00 0.89 C ATOM 210 O HIS A 16 -4.885 7.218 2.651 1.00 1.07 O ATOM 211 CB HIS A 16 -5.595 7.485 -0.037 1.00 1.12 C ATOM 212 CG HIS A 16 -6.657 8.547 0.036 1.00 1.52 C ATOM 213 ND1 HIS A 16 -6.381 9.880 0.247 1.00 1.96 N ATOM 214 CD2 HIS A 16 -8.001 8.464 -0.091 1.00 2.25 C ATOM 215 CE1 HIS A 16 -7.507 10.567 0.250 1.00 2.38 C ATOM 216 NE2 HIS A 16 -8.508 9.734 0.043 1.00 2.63 N ATOM 0 H HIS A 16 -3.265 6.592 -0.824 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.234 9.044 0.494 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.499 7.149 -1.069 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -5.913 6.624 0.551 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -8.572 7.564 -0.266 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -7.594 11.633 0.397 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -9.494 9.990 -0.009 1.00 2.63 H new ATOM 225 N ASP A 17 -2.680 7.301 2.145 1.00 0.86 N ATOM 226 CA ASP A 17 -2.128 6.985 3.460 1.00 1.00 C ATOM 227 C ASP A 17 -0.690 6.560 3.262 1.00 1.18 C ATOM 228 O ASP A 17 0.201 6.971 3.994 1.00 1.70 O ATOM 229 CB ASP A 17 -2.901 5.878 4.180 1.00 1.04 C ATOM 230 CG ASP A 17 -2.413 5.663 5.600 1.00 1.63 C ATOM 231 OD1 ASP A 17 -2.824 6.435 6.496 1.00 1.85 O1- ATOM 232 OD2 ASP A 17 -1.626 4.722 5.830 1.00 2.24 O ATOM 0 H ASP A 17 -1.960 7.391 1.428 1.00 0.86 H new ATOM 0 HA ASP A 17 -2.204 7.871 4.090 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.961 6.131 4.197 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.804 4.948 3.620 1.00 1.04 H new ATOM 237 N GLY A 18 -0.505 5.751 2.227 1.00 0.95 N ATOM 238 CA GLY A 18 0.801 5.376 1.729 1.00 1.21 C ATOM 239 C GLY A 18 1.786 4.807 2.734 1.00 1.10 C ATOM 240 O GLY A 18 2.346 5.522 3.553 1.00 1.52 O ATOM 0 H GLY A 18 -1.275 5.333 1.705 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.663 4.640 0.937 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.254 6.255 1.272 1.00 1.21 H new ATOM 244 N VAL A 19 2.004 3.506 2.635 1.00 0.91 N ATOM 245 CA VAL A 19 3.114 2.844 3.305 1.00 1.07 C ATOM 246 C VAL A 19 3.706 1.823 2.344 1.00 1.00 C ATOM 247 O VAL A 19 3.010 0.905 1.919 1.00 1.13 O ATOM 248 CB VAL A 19 2.683 2.127 4.607 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.849 1.354 5.204 1.00 1.72 C ATOM 250 CG2 VAL A 19 2.144 3.121 5.616 1.00 1.72 C ATOM 0 H VAL A 19 1.416 2.877 2.087 1.00 0.91 H new ATOM 0 HA VAL A 19 3.843 3.604 3.585 1.00 1.07 H new ATOM 0 HB VAL A 19 1.889 1.423 4.357 1.00 1.35 H new ATOM 0 HG11 VAL A 19 3.526 0.857 6.119 1.00 1.72 H new ATOM 0 HG12 VAL A 19 4.195 0.608 4.489 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.663 2.042 5.433 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.847 2.594 6.523 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.917 3.851 5.857 1.00 1.72 H new ATOM 0 HG23 VAL A 19 1.279 3.634 5.195 1.00 1.72 H new ATOM 260 N CYS A 20 4.971 1.976 1.984 1.00 1.23 N ATOM 261 CA CYS A 20 5.560 1.101 0.993 1.00 1.28 C ATOM 262 C CYS A 20 6.513 0.140 1.646 1.00 1.34 C ATOM 263 O CYS A 20 7.345 0.522 2.466 1.00 1.82 O ATOM 264 CB CYS A 20 6.252 1.871 -0.140 1.00 2.07 C ATOM 265 SG CYS A 20 7.085 3.410 0.359 1.00 2.91 S ATOM 0 H CYS A 20 5.598 2.688 2.359 1.00 1.23 H new ATOM 0 HA CYS A 20 4.745 0.540 0.535 1.00 1.28 H new ATOM 0 HB2 CYS A 20 6.987 1.215 -0.607 1.00 2.07 H new ATOM 0 HB3 CYS A 20 5.509 2.110 -0.901 1.00 2.07 H new ATOM 270 N MET A 21 6.307 -1.122 1.350 1.00 1.32 N ATOM 271 CA MET A 21 7.195 -2.166 1.796 1.00 1.75 C ATOM 272 C MET A 21 6.878 -3.454 1.044 1.00 1.74 C ATOM 273 O MET A 21 5.706 -3.830 0.929 1.00 2.02 O ATOM 274 CB MET A 21 7.057 -2.361 3.311 1.00 2.51 C ATOM 275 CG MET A 21 5.709 -2.917 3.753 1.00 2.82 C ATOM 276 SD MET A 21 5.624 -3.212 5.528 1.00 3.92 S ATOM 277 CE MET A 21 5.906 -1.561 6.163 1.00 4.71 C ATOM 0 H MET A 21 5.519 -1.452 0.793 1.00 1.32 H new ATOM 0 HA MET A 21 8.228 -1.886 1.587 1.00 1.75 H new ATOM 0 HB2 MET A 21 7.844 -3.034 3.652 1.00 2.51 H new ATOM 0 HB3 MET A 21 7.221 -1.403 3.805 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.922 -2.219 3.467 1.00 2.82 H new ATOM 0 HG3 MET A 21 5.515 -3.850 3.224 1.00 2.82 H new ATOM 0 HE1 MET A 21 5.239 -1.376 7.005 1.00 4.71 H new ATOM 0 HE2 MET A 21 6.941 -1.470 6.493 1.00 4.71 H new ATOM 0 HE3 MET A 21 5.710 -0.831 5.378 1.00 4.71 H new ATOM 287 N TYR A 22 7.903 -4.075 0.461 1.00 1.83 N ATOM 288 CA TYR A 22 7.817 -5.399 -0.067 1.00 2.13 C ATOM 289 C TYR A 22 9.126 -5.730 -0.711 1.00 2.14 C ATOM 290 O TYR A 22 9.490 -5.097 -1.678 1.00 2.40 O ATOM 291 CB TYR A 22 6.726 -5.560 -1.110 1.00 2.71 C ATOM 292 CG TYR A 22 5.556 -6.407 -0.661 1.00 3.84 C ATOM 293 CD1 TYR A 22 5.708 -7.361 0.337 1.00 4.63 C ATOM 294 CD2 TYR A 22 4.304 -6.262 -1.241 1.00 4.47 C ATOM 295 CE1 TYR A 22 4.644 -8.143 0.745 1.00 5.78 C ATOM 296 CE2 TYR A 22 3.235 -7.037 -0.839 1.00 5.70 C ATOM 297 CZ TYR A 22 3.404 -7.956 0.177 1.00 6.28 C ATOM 298 OH TYR A 22 2.345 -8.752 0.553 1.00 7.53 O ATOM 0 H TYR A 22 8.823 -3.649 0.350 1.00 1.83 H new ATOM 0 HA TYR A 22 7.577 -6.064 0.762 1.00 2.13 H new ATOM 0 HB2 TYR A 22 6.359 -4.573 -1.390 1.00 2.71 H new ATOM 0 HB3 TYR A 22 7.159 -6.005 -2.006 1.00 2.71 H new ATOM 0 HD1 TYR A 22 6.674 -7.494 0.802 1.00 4.63 H new ATOM 0 HD2 TYR A 22 4.163 -5.529 -2.022 1.00 4.47 H new ATOM 0 HE1 TYR A 22 4.785 -8.897 1.505 1.00 5.78 H new ATOM 0 HE2 TYR A 22 2.273 -6.925 -1.316 1.00 5.70 H new ATOM 0 HH TYR A 22 1.543 -8.486 0.056 1.00 7.53 H new ATOM 308 N ILE A 23 9.823 -6.693 -0.136 1.00 2.41 N ATOM 309 CA ILE A 23 11.067 -7.234 -0.685 1.00 2.77 C ATOM 310 C ILE A 23 11.868 -6.171 -1.439 1.00 2.70 C ATOM 311 O ILE A 23 12.108 -6.264 -2.634 1.00 3.19 O ATOM 312 CB ILE A 23 10.733 -8.390 -1.621 1.00 3.44 C ATOM 313 CG1 ILE A 23 9.266 -8.775 -1.418 1.00 3.72 C ATOM 314 CG2 ILE A 23 11.666 -9.566 -1.375 1.00 4.09 C ATOM 315 CD1 ILE A 23 9.022 -9.831 -0.357 1.00 4.45 C ATOM 0 H ILE A 23 9.541 -7.133 0.740 1.00 2.41 H new ATOM 0 HA ILE A 23 11.685 -7.581 0.143 1.00 2.77 H new ATOM 0 HB ILE A 23 10.877 -8.086 -2.658 1.00 3.44 H new ATOM 0 HG12 ILE A 23 8.704 -7.879 -1.154 1.00 3.72 H new ATOM 0 HG13 ILE A 23 8.866 -9.134 -2.366 1.00 3.72 H new ATOM 0 HG21 ILE A 23 11.411 -10.381 -2.053 1.00 4.09 H new ATOM 0 HG22 ILE A 23 12.696 -9.256 -1.551 1.00 4.09 H new ATOM 0 HG23 ILE A 23 11.560 -9.905 -0.344 1.00 4.09 H new ATOM 0 HD11 ILE A 23 7.954 -10.036 -0.287 1.00 4.45 H new ATOM 0 HD12 ILE A 23 9.550 -10.746 -0.626 1.00 4.45 H new ATOM 0 HD13 ILE A 23 9.386 -9.471 0.605 1.00 4.45 H new ATOM 327 N GLU A 24 12.297 -5.185 -0.707 1.00 2.60 N ATOM 328 CA GLU A 24 12.801 -3.943 -1.257 1.00 3.07 C ATOM 329 C GLU A 24 14.271 -4.073 -1.575 1.00 3.27 C ATOM 330 O GLU A 24 14.835 -3.297 -2.345 1.00 3.87 O ATOM 331 CB GLU A 24 12.591 -2.864 -0.236 1.00 3.33 C ATOM 332 CG GLU A 24 11.130 -2.537 0.025 1.00 3.38 C ATOM 333 CD GLU A 24 10.944 -1.255 0.821 1.00 4.16 C ATOM 334 OE1 GLU A 24 11.722 -0.294 0.606 1.00 4.66 O ATOM 335 OE2 GLU A 24 10.016 -1.204 1.651 1.00 4.58 O1- ATOM 0 H GLU A 24 12.310 -5.214 0.312 1.00 2.60 H new ATOM 0 HA GLU A 24 12.273 -3.700 -2.179 1.00 3.07 H new ATOM 0 HB2 GLU A 24 13.058 -3.168 0.701 1.00 3.33 H new ATOM 0 HB3 GLU A 24 13.102 -1.960 -0.567 1.00 3.33 H new ATOM 0 HG2 GLU A 24 10.607 -2.447 -0.927 1.00 3.38 H new ATOM 0 HG3 GLU A 24 10.669 -3.364 0.565 1.00 3.38 H new ATOM 342 N ALA A 25 14.875 -5.088 -0.988 1.00 3.00 N ATOM 343 CA ALA A 25 16.222 -5.473 -1.328 1.00 3.24 C ATOM 344 C ALA A 25 16.137 -6.279 -2.597 1.00 3.22 C ATOM 345 O ALA A 25 17.140 -6.677 -3.186 1.00 3.55 O ATOM 346 CB ALA A 25 16.875 -6.274 -0.215 1.00 3.60 C ATOM 0 H ALA A 25 14.444 -5.664 -0.265 1.00 3.00 H new ATOM 0 HA ALA A 25 16.845 -4.589 -1.468 1.00 3.24 H new ATOM 0 HB1 ALA A 25 17.889 -6.546 -0.509 1.00 3.60 H new ATOM 0 HB2 ALA A 25 16.909 -5.673 0.694 1.00 3.60 H new ATOM 0 HB3 ALA A 25 16.296 -7.179 -0.030 1.00 3.60 H new ATOM 352 N LEU A 26 14.898 -6.513 -3.015 1.00 2.95 N ATOM 353 CA LEU A 26 14.644 -7.108 -4.292 1.00 3.07 C ATOM 354 C LEU A 26 14.000 -6.074 -5.161 1.00 2.88 C ATOM 355 O LEU A 26 13.536 -6.358 -6.265 1.00 3.06 O ATOM 356 CB LEU A 26 13.792 -8.375 -4.201 1.00 3.16 C ATOM 357 CG LEU A 26 14.488 -9.581 -3.556 1.00 3.58 C ATOM 358 CD1 LEU A 26 13.667 -10.845 -3.760 1.00 3.83 C ATOM 359 CD2 LEU A 26 15.890 -9.764 -4.123 1.00 4.03 C ATOM 0 H LEU A 26 14.061 -6.294 -2.475 1.00 2.95 H new ATOM 0 HA LEU A 26 15.590 -7.433 -4.725 1.00 3.07 H new ATOM 0 HB2 LEU A 26 12.890 -8.148 -3.632 1.00 3.16 H new ATOM 0 HB3 LEU A 26 13.473 -8.653 -5.206 1.00 3.16 H new ATOM 0 HG LEU A 26 14.572 -9.390 -2.486 1.00 3.58 H new ATOM 0 HD11 LEU A 26 14.177 -11.689 -3.296 1.00 3.83 H new ATOM 0 HD12 LEU A 26 12.685 -10.719 -3.304 1.00 3.83 H new ATOM 0 HD13 LEU A 26 13.550 -11.034 -4.827 1.00 3.83 H new ATOM 0 HD21 LEU A 26 16.364 -10.625 -3.651 1.00 4.03 H new ATOM 0 HD22 LEU A 26 15.829 -9.928 -5.199 1.00 4.03 H new ATOM 0 HD23 LEU A 26 16.482 -8.870 -3.925 1.00 4.03 H new ATOM 371 N ASP A 27 13.978 -4.862 -4.619 1.00 2.65 N ATOM 372 CA ASP A 27 13.533 -3.697 -5.341 1.00 2.62 C ATOM 373 C ASP A 27 12.071 -3.852 -5.699 1.00 2.33 C ATOM 374 O ASP A 27 11.617 -3.520 -6.789 1.00 2.57 O ATOM 375 CB ASP A 27 14.435 -3.511 -6.547 1.00 3.12 C ATOM 376 CG ASP A 27 14.148 -2.250 -7.341 1.00 3.46 C ATOM 377 OD1 ASP A 27 14.398 -1.147 -6.818 1.00 3.76 O ATOM 378 OD2 ASP A 27 13.666 -2.351 -8.491 1.00 3.65 O1- ATOM 0 H ASP A 27 14.272 -4.669 -3.661 1.00 2.65 H new ATOM 0 HA ASP A 27 13.605 -2.795 -4.734 1.00 2.62 H new ATOM 0 HB2 ASP A 27 15.472 -3.490 -6.213 1.00 3.12 H new ATOM 0 HB3 ASP A 27 14.329 -4.374 -7.204 1.00 3.12 H new ATOM 383 N LYS A 28 11.341 -4.403 -4.751 1.00 1.95 N ATOM 384 CA LYS A 28 9.897 -4.514 -4.868 1.00 1.76 C ATOM 385 C LYS A 28 9.254 -3.413 -4.031 1.00 1.52 C ATOM 386 O LYS A 28 9.932 -2.786 -3.220 1.00 1.65 O ATOM 387 CB LYS A 28 9.437 -5.884 -4.365 1.00 1.84 C ATOM 388 CG LYS A 28 10.295 -7.055 -4.856 1.00 2.30 C ATOM 389 CD LYS A 28 9.861 -7.565 -6.236 1.00 2.89 C ATOM 390 CE LYS A 28 9.975 -6.518 -7.338 1.00 3.26 C ATOM 391 NZ LYS A 28 11.366 -6.364 -7.840 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.724 -4.783 -3.886 1.00 1.95 H new ATOM 0 HA LYS A 28 9.601 -4.408 -5.912 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.440 -5.878 -3.275 1.00 1.84 H new ATOM 0 HB3 LYS A 28 8.406 -6.047 -4.680 1.00 1.84 H new ATOM 0 HG2 LYS A 28 11.339 -6.743 -4.900 1.00 2.30 H new ATOM 0 HG3 LYS A 28 10.236 -7.871 -4.136 1.00 2.30 H new ATOM 0 HD2 LYS A 28 10.470 -8.429 -6.503 1.00 2.89 H new ATOM 0 HD3 LYS A 28 8.828 -7.909 -6.179 1.00 2.89 H new ATOM 0 HE2 LYS A 28 9.323 -6.795 -8.166 1.00 3.26 H new ATOM 0 HE3 LYS A 28 9.621 -5.559 -6.961 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 11.549 -5.363 -8.054 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 12.035 -6.691 -7.114 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 11.488 -6.931 -8.703 1.00 3.89 H new ATOM 405 N TYR A 29 7.967 -3.157 -4.236 1.00 1.44 N ATOM 406 CA TYR A 29 7.288 -2.108 -3.484 1.00 1.40 C ATOM 407 C TYR A 29 5.773 -2.194 -3.626 1.00 1.23 C ATOM 408 O TYR A 29 5.242 -2.261 -4.733 1.00 1.40 O ATOM 409 CB TYR A 29 7.769 -0.709 -3.920 1.00 1.87 C ATOM 410 CG TYR A 29 7.386 -0.309 -5.333 1.00 2.22 C ATOM 411 CD1 TYR A 29 8.092 -0.776 -6.436 1.00 2.79 C ATOM 412 CD2 TYR A 29 6.311 0.544 -5.558 1.00 2.66 C ATOM 413 CE1 TYR A 29 7.738 -0.402 -7.720 1.00 3.55 C ATOM 414 CE2 TYR A 29 5.950 0.920 -6.838 1.00 3.59 C ATOM 415 CZ TYR A 29 6.665 0.445 -7.916 1.00 3.95 C ATOM 416 OH TYR A 29 6.306 0.819 -9.193 1.00 4.98 O ATOM 0 H TYR A 29 7.380 -3.653 -4.906 1.00 1.44 H new ATOM 0 HA TYR A 29 7.543 -2.263 -2.436 1.00 1.40 H new ATOM 0 HB2 TYR A 29 7.365 0.029 -3.228 1.00 1.87 H new ATOM 0 HB3 TYR A 29 8.855 -0.670 -3.829 1.00 1.87 H new ATOM 0 HD1 TYR A 29 8.930 -1.441 -6.288 1.00 2.79 H new ATOM 0 HD2 TYR A 29 5.748 0.920 -4.717 1.00 2.66 H new ATOM 0 HE1 TYR A 29 8.299 -0.771 -8.566 1.00 3.55 H new ATOM 0 HE2 TYR A 29 5.112 1.583 -6.993 1.00 3.59 H new ATOM 0 HH TYR A 29 5.530 1.416 -9.153 1.00 4.98 H new ATOM 426 N ALA A 30 5.084 -2.232 -2.502 1.00 1.14 N ATOM 427 CA ALA A 30 3.651 -2.004 -2.486 1.00 1.14 C ATOM 428 C ALA A 30 3.318 -0.867 -1.529 1.00 1.02 C ATOM 429 O ALA A 30 3.923 -0.761 -0.466 1.00 1.19 O ATOM 430 CB ALA A 30 2.906 -3.270 -2.091 1.00 1.34 C ATOM 0 H ALA A 30 5.493 -2.419 -1.587 1.00 1.14 H new ATOM 0 HA ALA A 30 3.331 -1.726 -3.490 1.00 1.14 H new ATOM 0 HB1 ALA A 30 1.834 -3.075 -2.086 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.127 -4.061 -2.808 1.00 1.34 H new ATOM 0 HB3 ALA A 30 3.222 -3.583 -1.096 1.00 1.34 H new ATOM 436 N CYS A 31 2.361 -0.024 -1.901 1.00 0.92 N ATOM 437 CA CYS A 31 1.929 1.069 -1.040 1.00 0.90 C ATOM 438 C CYS A 31 0.606 0.679 -0.424 1.00 0.99 C ATOM 439 O CYS A 31 -0.417 0.595 -1.107 1.00 1.26 O ATOM 440 CB CYS A 31 1.761 2.408 -1.789 1.00 1.07 C ATOM 441 SG CYS A 31 3.289 3.141 -2.476 1.00 1.33 S ATOM 0 H CYS A 31 1.870 -0.077 -2.793 1.00 0.92 H new ATOM 0 HA CYS A 31 2.703 1.227 -0.289 1.00 0.90 H new ATOM 0 HB2 CYS A 31 1.055 2.258 -2.606 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.311 3.129 -1.107 1.00 1.07 H new ATOM 446 N ASN A 32 0.632 0.428 0.859 1.00 0.95 N ATOM 447 CA ASN A 32 -0.542 -0.020 1.555 1.00 1.09 C ATOM 448 C ASN A 32 -1.124 1.149 2.322 1.00 1.04 C ATOM 449 O ASN A 32 -0.609 1.560 3.357 1.00 1.34 O ATOM 450 CB ASN A 32 -0.177 -1.176 2.485 1.00 1.42 C ATOM 451 CG ASN A 32 -1.394 -1.813 3.132 1.00 2.05 C ATOM 452 OD1 ASN A 32 -2.475 -1.846 2.546 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.231 -2.313 4.348 1.00 2.56 N ATOM 0 H ASN A 32 1.461 0.528 1.445 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.291 -0.385 0.852 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.368 -1.933 1.921 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.495 -0.813 3.263 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.018 -2.745 4.832 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -0.318 -2.266 4.801 1.00 2.56 H new ATOM 460 N CYS A 33 -2.183 1.699 1.761 1.00 0.88 N ATOM 461 CA CYS A 33 -2.793 2.908 2.278 1.00 0.89 C ATOM 462 C CYS A 33 -3.877 2.623 3.301 1.00 0.89 C ATOM 463 O CYS A 33 -3.609 2.554 4.497 1.00 1.13 O ATOM 464 CB CYS A 33 -3.365 3.719 1.122 1.00 0.87 C ATOM 465 SG CYS A 33 -2.086 4.498 0.091 1.00 1.43 S ATOM 0 H CYS A 33 -2.645 1.320 0.934 1.00 0.88 H new ATOM 0 HA CYS A 33 -2.017 3.476 2.790 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -3.978 3.068 0.499 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -4.023 4.492 1.519 1.00 0.87 H new ATOM 470 N VAL A 34 -5.097 2.426 2.834 1.00 0.73 N ATOM 471 CA VAL A 34 -6.229 2.403 3.721 1.00 0.74 C ATOM 472 C VAL A 34 -7.171 1.311 3.263 1.00 0.62 C ATOM 473 O VAL A 34 -7.140 0.931 2.088 1.00 0.58 O ATOM 474 CB VAL A 34 -6.926 3.786 3.733 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.666 4.042 2.432 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.857 3.925 4.928 1.00 1.02 C ATOM 0 H VAL A 34 -5.321 2.281 1.850 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.909 2.193 4.742 1.00 0.74 H new ATOM 0 HB VAL A 34 -6.148 4.544 3.828 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -8.144 5.021 2.472 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.961 4.017 1.601 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.425 3.273 2.288 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.331 4.906 4.908 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.623 3.151 4.884 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.285 3.817 5.849 1.00 1.02 H new ATOM 486 N VAL A 35 -7.976 0.785 4.176 1.00 0.62 N ATOM 487 CA VAL A 35 -8.844 -0.352 3.884 1.00 0.58 C ATOM 488 C VAL A 35 -10.033 0.046 3.009 1.00 0.56 C ATOM 489 O VAL A 35 -11.176 -0.344 3.245 1.00 0.91 O ATOM 490 CB VAL A 35 -9.317 -1.037 5.175 1.00 0.67 C ATOM 491 CG1 VAL A 35 -8.113 -1.452 6.004 1.00 1.16 C ATOM 492 CG2 VAL A 35 -10.230 -0.134 5.991 1.00 1.28 C ATOM 0 H VAL A 35 -8.047 1.130 5.133 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.250 -1.069 3.318 1.00 0.58 H new ATOM 0 HB VAL A 35 -9.893 -1.920 4.897 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -8.451 -1.938 6.919 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -7.498 -2.146 5.431 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.524 -0.570 6.257 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.543 -0.655 6.896 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -9.694 0.775 6.263 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -11.108 0.125 5.400 1.00 1.28 H new ATOM 502 N GLY A 36 -9.712 0.774 1.965 1.00 0.47 N ATOM 503 CA GLY A 36 -10.701 1.308 1.064 1.00 0.50 C ATOM 504 C GLY A 36 -10.053 1.799 -0.203 1.00 0.53 C ATOM 505 O GLY A 36 -10.715 2.331 -1.094 1.00 0.62 O ATOM 0 H GLY A 36 -8.752 1.013 1.717 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.438 0.540 0.828 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.236 2.126 1.546 1.00 0.50 H new ATOM 509 N TYR A 37 -8.741 1.593 -0.280 1.00 0.54 N ATOM 510 CA TYR A 37 -7.956 2.029 -1.408 1.00 0.60 C ATOM 511 C TYR A 37 -6.732 1.139 -1.551 1.00 0.57 C ATOM 512 O TYR A 37 -5.752 1.276 -0.812 1.00 0.65 O ATOM 513 CB TYR A 37 -7.500 3.490 -1.270 1.00 0.75 C ATOM 514 CG TYR A 37 -8.588 4.526 -1.444 1.00 0.83 C ATOM 515 CD1 TYR A 37 -8.917 5.009 -2.701 1.00 0.99 C ATOM 516 CD2 TYR A 37 -9.297 5.007 -0.352 1.00 0.83 C ATOM 517 CE1 TYR A 37 -9.920 5.939 -2.868 1.00 1.13 C ATOM 518 CE2 TYR A 37 -10.301 5.942 -0.510 1.00 0.94 C ATOM 519 CZ TYR A 37 -10.564 6.452 -1.759 1.00 1.09 C ATOM 520 OH TYR A 37 -11.618 7.321 -1.942 1.00 1.24 O ATOM 0 H TYR A 37 -8.201 1.118 0.443 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.589 1.958 -2.292 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -7.050 3.621 -0.286 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.719 3.681 -2.006 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -8.378 4.650 -3.565 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -9.060 4.644 0.637 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -10.201 6.264 -3.859 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.876 6.271 0.343 1.00 0.94 H new ATOM 0 HH TYR A 37 -11.970 7.596 -1.070 1.00 1.24 H new ATOM 530 N ILE A 38 -6.809 0.215 -2.486 1.00 0.54 N ATOM 531 CA ILE A 38 -5.665 -0.528 -2.930 1.00 0.58 C ATOM 532 C ILE A 38 -5.797 -0.747 -4.432 1.00 0.67 C ATOM 533 O ILE A 38 -6.870 -1.064 -4.920 1.00 0.80 O ATOM 534 CB ILE A 38 -5.499 -1.869 -2.167 1.00 0.68 C ATOM 535 CG1 ILE A 38 -4.041 -2.038 -1.732 1.00 0.91 C ATOM 536 CG2 ILE A 38 -5.956 -3.070 -2.988 1.00 1.04 C ATOM 537 CD1 ILE A 38 -3.042 -2.063 -2.868 1.00 1.42 C ATOM 0 H ILE A 38 -7.677 -0.038 -2.958 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.761 0.042 -2.715 1.00 0.58 H new ATOM 0 HB ILE A 38 -6.142 -1.829 -1.288 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.781 -1.224 -1.055 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.950 -2.965 -1.166 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -5.818 -3.982 -2.407 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -7.010 -2.957 -3.242 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -5.367 -3.130 -3.903 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -2.036 -2.186 -2.466 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.270 -2.894 -3.535 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -3.099 -1.127 -3.423 1.00 1.42 H new ATOM 549 N GLY A 39 -4.749 -0.414 -5.155 1.00 0.67 N ATOM 550 CA GLY A 39 -4.668 -0.723 -6.564 1.00 0.81 C ATOM 551 C GLY A 39 -3.263 -0.487 -7.054 1.00 0.74 C ATOM 552 O GLY A 39 -2.879 0.665 -7.262 1.00 0.68 O ATOM 0 H GLY A 39 -3.935 0.076 -4.784 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -4.954 -1.761 -6.736 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -5.368 -0.102 -7.123 1.00 0.81 H new ATOM 556 N GLU A 40 -2.498 -1.572 -7.205 1.00 0.85 N ATOM 557 CA GLU A 40 -1.078 -1.520 -7.544 1.00 0.84 C ATOM 558 C GLU A 40 -0.285 -0.969 -6.362 1.00 0.83 C ATOM 559 O GLU A 40 0.647 -1.599 -5.860 1.00 1.04 O ATOM 560 CB GLU A 40 -0.835 -0.668 -8.797 1.00 0.81 C ATOM 561 CG GLU A 40 0.619 -0.626 -9.236 1.00 0.89 C ATOM 562 CD GLU A 40 1.124 -1.973 -9.708 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.362 -2.859 -8.865 1.00 2.26 O1- ATOM 564 OE2 GLU A 40 1.288 -2.155 -10.934 1.00 1.93 O ATOM 0 H GLU A 40 -2.854 -2.521 -7.093 1.00 0.85 H new ATOM 0 HA GLU A 40 -0.740 -2.533 -7.763 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -1.441 -1.059 -9.614 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -1.177 0.349 -8.606 1.00 0.81 H new ATOM 0 HG2 GLU A 40 0.731 0.102 -10.040 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.236 -0.282 -8.406 1.00 0.89 H new ATOM 571 N ARG A 41 -0.702 0.197 -5.905 1.00 0.76 N ATOM 572 CA ARG A 41 -0.040 0.905 -4.834 1.00 0.98 C ATOM 573 C ARG A 41 -1.042 1.760 -4.075 1.00 1.11 C ATOM 574 O ARG A 41 -0.742 2.870 -3.640 1.00 1.84 O ATOM 575 CB ARG A 41 1.090 1.734 -5.429 1.00 1.09 C ATOM 576 CG ARG A 41 0.708 2.453 -6.720 1.00 1.19 C ATOM 577 CD ARG A 41 -0.173 3.673 -6.487 1.00 1.09 C ATOM 578 NE ARG A 41 -0.576 4.288 -7.750 1.00 1.27 N ATOM 579 CZ ARG A 41 -0.211 5.508 -8.136 1.00 1.66 C ATOM 580 NH1 ARG A 41 0.537 6.265 -7.342 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 -0.598 5.966 -9.317 1.00 2.14 N ATOM 0 H ARG A 41 -1.520 0.682 -6.274 1.00 0.76 H new ATOM 0 HA ARG A 41 0.386 0.205 -4.115 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.414 2.472 -4.695 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.942 1.083 -5.624 1.00 1.09 H new ATOM 0 HG2 ARG A 41 1.615 2.762 -7.239 1.00 1.19 H new ATOM 0 HG3 ARG A 41 0.187 1.756 -7.376 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -1.059 3.382 -5.923 1.00 1.09 H new ATOM 0 HD3 ARG A 41 0.365 4.402 -5.881 1.00 1.09 H new ATOM 0 HE ARG A 41 -1.175 3.748 -8.375 1.00 1.27 H new ATOM 0 HH11 ARG A 41 0.834 5.912 -6.432 1.00 2.28 H new ATOM 0 HH12 ARG A 41 0.815 7.200 -7.642 1.00 2.28 H new ATOM 0 HH21 ARG A 41 -1.173 5.384 -9.926 1.00 2.14 H new ATOM 0 HH22 ARG A 41 -0.321 6.901 -9.617 1.00 2.14 H new ATOM 595 N CYS A 42 -2.228 1.185 -3.918 1.00 0.80 N ATOM 596 CA CYS A 42 -3.364 1.812 -3.256 1.00 0.87 C ATOM 597 C CYS A 42 -4.007 2.884 -4.130 1.00 0.83 C ATOM 598 O CYS A 42 -3.402 3.911 -4.412 1.00 1.12 O ATOM 599 CB CYS A 42 -2.990 2.372 -1.869 1.00 1.23 C ATOM 600 SG CYS A 42 -2.724 4.178 -1.794 1.00 1.78 S ATOM 0 H CYS A 42 -2.431 0.245 -4.257 1.00 0.80 H new ATOM 0 HA CYS A 42 -4.105 1.028 -3.098 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -3.780 2.109 -1.166 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -2.082 1.874 -1.529 1.00 1.23 H new ATOM 605 N GLN A 43 -5.212 2.594 -4.625 1.00 0.66 N ATOM 606 CA GLN A 43 -6.063 3.635 -5.214 1.00 0.81 C ATOM 607 C GLN A 43 -7.410 3.084 -5.652 1.00 0.77 C ATOM 608 O GLN A 43 -8.133 3.732 -6.406 1.00 0.91 O ATOM 609 CB GLN A 43 -5.380 4.325 -6.402 1.00 1.02 C ATOM 610 CG GLN A 43 -5.008 3.395 -7.545 1.00 1.32 C ATOM 611 CD GLN A 43 -4.311 4.129 -8.678 1.00 1.59 C ATOM 612 OE1 GLN A 43 -3.624 5.124 -8.457 1.00 2.23 O ATOM 613 NE2 GLN A 43 -4.486 3.648 -9.898 1.00 1.80 N ATOM 0 H GLN A 43 -5.619 1.659 -4.631 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.228 4.373 -4.429 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -6.042 5.102 -6.784 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -4.477 4.822 -6.047 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -4.357 2.605 -7.171 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -5.908 2.912 -7.926 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -5.064 2.820 -10.042 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -4.043 4.105 -10.695 1.00 1.80 H new ATOM 622 N TYR A 44 -7.765 1.902 -5.173 1.00 0.69 N ATOM 623 CA TYR A 44 -8.999 1.266 -5.587 1.00 0.80 C ATOM 624 C TYR A 44 -9.605 0.536 -4.448 1.00 0.68 C ATOM 625 O TYR A 44 -9.321 0.802 -3.310 1.00 0.92 O ATOM 626 CB TYR A 44 -8.742 0.304 -6.753 1.00 1.00 C ATOM 627 CG TYR A 44 -8.437 0.989 -8.065 1.00 1.36 C ATOM 628 CD1 TYR A 44 -9.378 1.801 -8.679 1.00 1.82 C ATOM 629 CD2 TYR A 44 -7.210 0.813 -8.694 1.00 1.88 C ATOM 630 CE1 TYR A 44 -9.106 2.422 -9.882 1.00 2.41 C ATOM 631 CE2 TYR A 44 -6.931 1.431 -9.896 1.00 2.55 C ATOM 632 CZ TYR A 44 -7.869 2.266 -10.467 1.00 2.70 C ATOM 633 OH TYR A 44 -7.616 2.843 -11.689 1.00 3.45 O ATOM 0 H TYR A 44 -7.216 1.368 -4.500 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.692 2.039 -5.920 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -7.908 -0.348 -6.494 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -9.617 -0.333 -6.883 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -10.339 1.950 -8.209 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -6.463 0.183 -8.235 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -9.860 3.028 -10.362 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -5.984 1.262 -10.387 1.00 2.55 H new ATOM 0 HH TYR A 44 -6.697 2.640 -11.963 1.00 3.45 H new ATOM 643 N ARG A 45 -10.560 -0.228 -4.815 1.00 0.61 N ATOM 644 CA ARG A 45 -11.107 -1.332 -4.034 1.00 0.65 C ATOM 645 C ARG A 45 -10.572 -1.508 -2.611 1.00 0.50 C ATOM 646 O ARG A 45 -9.364 -1.523 -2.344 1.00 0.54 O ATOM 647 CB ARG A 45 -10.884 -2.613 -4.823 1.00 0.85 C ATOM 648 CG ARG A 45 -11.382 -2.530 -6.258 1.00 1.09 C ATOM 649 CD ARG A 45 -10.318 -2.985 -7.244 1.00 1.31 C ATOM 650 NE ARG A 45 -10.100 -4.432 -7.190 1.00 2.04 N ATOM 651 CZ ARG A 45 -9.227 -5.084 -7.954 1.00 2.68 C ATOM 652 NH1 ARG A 45 -8.491 -4.430 -8.843 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -9.098 -6.399 -7.840 1.00 3.65 N ATOM 0 H ARG A 45 -11.026 -0.116 -5.715 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.159 -1.090 -3.884 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -9.820 -2.848 -4.828 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -11.389 -3.436 -4.317 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.273 -3.148 -6.371 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -11.674 -1.505 -6.484 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.615 -2.701 -8.254 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -9.382 -2.469 -7.030 1.00 1.31 H new ATOM 0 HE ARG A 45 -10.652 -4.974 -6.525 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -8.592 -3.420 -8.945 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -7.824 -4.937 -9.425 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -9.668 -6.911 -7.167 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -8.429 -6.898 -8.426 1.00 3.65 H new ATOM 667 N ASP A 46 -11.520 -1.787 -1.728 1.00 0.47 N ATOM 668 CA ASP A 46 -11.281 -1.902 -0.299 1.00 0.48 C ATOM 669 C ASP A 46 -10.822 -3.319 0.012 1.00 0.47 C ATOM 670 O ASP A 46 -11.133 -3.868 1.068 1.00 0.53 O ATOM 671 CB ASP A 46 -12.578 -1.613 0.478 1.00 0.61 C ATOM 672 CG ASP A 46 -13.401 -0.457 -0.080 1.00 1.32 C ATOM 673 OD1 ASP A 46 -13.964 -0.595 -1.190 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -13.507 0.585 0.593 1.00 2.02 O ATOM 0 H ASP A 46 -12.493 -1.942 -1.990 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.517 -1.183 -0.002 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -13.193 -2.513 0.482 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -12.325 -1.396 1.516 1.00 0.61 H new ATOM 679 N LEU A 47 -10.067 -3.887 -0.925 1.00 0.54 N ATOM 680 CA LEU A 47 -9.735 -5.310 -0.942 1.00 0.65 C ATOM 681 C LEU A 47 -9.212 -5.809 0.395 1.00 0.71 C ATOM 682 O LEU A 47 -9.521 -6.920 0.804 1.00 0.97 O ATOM 683 CB LEU A 47 -8.691 -5.596 -2.024 1.00 0.78 C ATOM 684 CG LEU A 47 -9.111 -5.251 -3.454 1.00 1.11 C ATOM 685 CD1 LEU A 47 -8.015 -5.633 -4.435 1.00 1.65 C ATOM 686 CD2 LEU A 47 -10.412 -5.948 -3.817 1.00 1.80 C ATOM 0 H LEU A 47 -9.663 -3.366 -1.704 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.662 -5.842 -1.156 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.785 -5.039 -1.786 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.434 -6.655 -1.985 1.00 0.78 H new ATOM 0 HG LEU A 47 -9.272 -4.174 -3.512 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -8.329 -5.381 -5.448 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -7.103 -5.088 -4.192 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -7.826 -6.704 -4.370 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -10.691 -5.688 -4.838 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -10.280 -7.027 -3.740 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -11.199 -5.629 -3.133 1.00 1.80 H new ATOM 698 N LYS A 48 -8.460 -4.973 1.086 1.00 0.61 N ATOM 699 CA LYS A 48 -7.734 -5.416 2.260 1.00 0.74 C ATOM 700 C LYS A 48 -8.668 -5.858 3.386 1.00 0.78 C ATOM 701 O LYS A 48 -8.707 -7.033 3.727 1.00 0.96 O ATOM 702 CB LYS A 48 -6.778 -4.316 2.722 1.00 0.76 C ATOM 703 CG LYS A 48 -7.275 -2.910 2.437 1.00 0.70 C ATOM 704 CD LYS A 48 -6.208 -1.870 2.738 1.00 0.89 C ATOM 705 CE LYS A 48 -5.317 -1.573 1.535 1.00 0.88 C ATOM 706 NZ LYS A 48 -4.532 -2.772 1.129 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.336 -3.987 0.855 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.152 -6.296 1.986 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -6.610 -4.421 3.794 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -5.814 -4.456 2.233 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -7.574 -2.834 1.392 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -8.162 -2.708 3.038 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -6.688 -0.948 3.066 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -5.590 -2.219 3.565 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.932 -1.239 0.699 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -4.637 -0.756 1.777 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -3.584 -2.478 0.818 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -4.445 -3.420 1.938 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -5.018 -3.257 0.347 1.00 1.99 H new ATOM 720 N TRP A 49 -9.410 -4.930 3.966 1.00 0.68 N ATOM 721 CA TRP A 49 -10.305 -5.267 5.069 1.00 0.79 C ATOM 722 C TRP A 49 -11.767 -5.402 4.656 1.00 0.77 C ATOM 723 O TRP A 49 -12.512 -6.181 5.247 1.00 0.93 O ATOM 724 CB TRP A 49 -10.172 -4.246 6.191 1.00 0.87 C ATOM 725 CG TRP A 49 -8.978 -4.502 7.066 1.00 1.56 C ATOM 726 CD1 TRP A 49 -7.717 -4.836 6.657 1.00 2.49 C ATOM 727 CD2 TRP A 49 -8.937 -4.446 8.497 1.00 2.15 C ATOM 728 NE1 TRP A 49 -6.896 -4.995 7.745 1.00 3.08 N ATOM 729 CE2 TRP A 49 -7.620 -4.759 8.887 1.00 2.86 C ATOM 730 CE3 TRP A 49 -9.884 -4.161 9.489 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -7.231 -4.797 10.224 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -9.490 -4.199 10.814 1.00 3.81 C ATOM 733 CH2 TRP A 49 -8.175 -4.513 11.169 1.00 4.04 C ATOM 0 H TRP A 49 -9.414 -3.946 3.698 1.00 0.68 H new ATOM 0 HA TRP A 49 -9.993 -6.251 5.419 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -10.095 -3.247 5.761 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -11.075 -4.262 6.801 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -7.412 -4.957 5.628 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -5.908 -5.247 7.711 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -10.902 -3.916 9.224 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -6.217 -5.043 10.504 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -10.211 -3.982 11.588 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -7.900 -4.531 12.213 1.00 4.04 H new ATOM 744 N TRP A 50 -12.193 -4.628 3.670 1.00 0.65 N ATOM 745 CA TRP A 50 -13.617 -4.492 3.410 1.00 0.74 C ATOM 746 C TRP A 50 -14.099 -5.411 2.292 1.00 0.74 C ATOM 747 O TRP A 50 -15.031 -6.193 2.482 1.00 0.95 O ATOM 748 CB TRP A 50 -13.965 -3.037 3.094 1.00 0.78 C ATOM 749 CG TRP A 50 -15.439 -2.790 2.993 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.188 -2.722 1.853 1.00 2.04 C ATOM 751 CD2 TRP A 50 -16.345 -2.591 4.082 1.00 1.52 C ATOM 752 NE1 TRP A 50 -17.505 -2.494 2.170 1.00 2.43 N ATOM 753 CE2 TRP A 50 -17.625 -2.407 3.530 1.00 2.06 C ATOM 754 CE3 TRP A 50 -16.198 -2.548 5.473 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -18.750 -2.188 4.318 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -17.317 -2.329 6.253 1.00 2.81 C ATOM 757 CH2 TRP A 50 -18.577 -2.152 5.675 1.00 2.86 C ATOM 0 H TRP A 50 -11.587 -4.094 3.048 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.137 -4.797 4.318 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -13.548 -2.394 3.869 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -13.491 -2.753 2.155 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -15.802 -2.831 0.850 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -18.269 -2.404 1.500 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -15.228 -2.683 5.928 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -19.725 -2.051 3.875 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -17.216 -2.294 7.328 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -19.432 -1.983 6.313 1.00 2.86 H new ATOM 768 N GLU A 51 -13.462 -5.319 1.132 1.00 0.59 N ATOM 769 CA GLU A 51 -13.938 -6.018 -0.055 1.00 0.67 C ATOM 770 C GLU A 51 -13.646 -7.505 0.029 1.00 0.78 C ATOM 771 O GLU A 51 -14.538 -8.333 -0.137 1.00 0.93 O ATOM 772 CB GLU A 51 -13.304 -5.420 -1.315 1.00 0.66 C ATOM 773 CG GLU A 51 -13.807 -4.033 -1.644 1.00 0.69 C ATOM 774 CD GLU A 51 -15.267 -4.007 -2.043 1.00 0.89 C ATOM 775 OE1 GLU A 51 -16.135 -4.309 -1.198 1.00 1.35 O1- ATOM 776 OE2 GLU A 51 -15.554 -3.688 -3.214 1.00 1.26 O ATOM 0 H GLU A 51 -12.616 -4.768 0.987 1.00 0.59 H new ATOM 0 HA GLU A 51 -15.019 -5.891 -0.110 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -12.222 -5.384 -1.186 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -13.502 -6.080 -2.160 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.662 -3.386 -0.779 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -13.208 -3.619 -2.455 1.00 0.69 H new ATOM 783 N LEU A 52 -12.398 -7.837 0.298 1.00 0.77 N ATOM 784 CA LEU A 52 -11.987 -9.229 0.356 1.00 0.94 C ATOM 785 C LEU A 52 -11.845 -9.677 1.799 1.00 1.07 C ATOM 786 O LEU A 52 -12.359 -10.728 2.188 1.00 1.21 O ATOM 787 CB LEU A 52 -10.663 -9.415 -0.377 1.00 0.99 C ATOM 788 CG LEU A 52 -10.626 -8.852 -1.795 1.00 0.96 C ATOM 789 CD1 LEU A 52 -9.276 -9.126 -2.437 1.00 1.11 C ATOM 790 CD2 LEU A 52 -11.746 -9.440 -2.640 1.00 1.06 C ATOM 0 H LEU A 52 -11.652 -7.165 0.480 1.00 0.77 H new ATOM 0 HA LEU A 52 -12.751 -9.838 -0.128 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -9.873 -8.942 0.206 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -10.435 -10.480 -0.419 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.773 -7.773 -1.739 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -9.265 -8.719 -3.448 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.490 -8.655 -1.847 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -9.104 -10.202 -2.477 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -11.699 -9.024 -3.646 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -11.634 -10.523 -2.690 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -12.708 -9.195 -2.190 1.00 1.06 H new ATOM 802 N ARG A 53 -11.162 -8.846 2.573 1.00 1.07 N ATOM 803 CA ARG A 53 -10.874 -9.130 3.979 1.00 1.33 C ATOM 804 C ARG A 53 -10.020 -10.391 4.117 1.00 1.96 C ATOM 805 O ARG A 53 -8.778 -10.279 4.060 1.00 2.76 O ATOM 806 CB ARG A 53 -12.167 -9.274 4.788 1.00 1.61 C ATOM 807 CG ARG A 53 -11.941 -9.372 6.289 1.00 2.11 C ATOM 808 CD ARG A 53 -13.250 -9.556 7.037 1.00 2.68 C ATOM 809 NE ARG A 53 -13.059 -9.583 8.487 1.00 3.40 N ATOM 810 CZ ARG A 53 -13.886 -10.186 9.341 1.00 4.25 C ATOM 811 NH1 ARG A 53 -14.956 -10.828 8.898 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -13.628 -10.155 10.643 1.00 5.09 N ATOM 813 OXT ARG A 53 -10.590 -11.491 4.278 1.00 2.40 O ATOM 0 H ARG A 53 -10.790 -7.954 2.247 1.00 1.07 H new ATOM 0 HA ARG A 53 -10.312 -8.286 4.378 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -12.811 -8.420 4.582 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -12.699 -10.163 4.451 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -11.277 -10.209 6.504 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -11.442 -8.470 6.643 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -13.932 -8.746 6.777 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -13.722 -10.485 6.717 1.00 2.68 H new ATOM 0 HE ARG A 53 -12.240 -9.110 8.869 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -15.152 -10.863 7.898 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -15.585 -11.287 9.557 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -12.799 -9.671 10.987 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -14.259 -10.615 11.299 1.00 5.09 H new