USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 483 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 8 TYR OH : rot 118:sc= -0.125 USER MOD Set 1.2: A 40 LYS NZ :NH3+ 147:sc= 0.831 (180deg=0) USER MOD Set 2.1: A 17 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -3.3! C(o=-3.3!,f=-3.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -2.51 K(o=-2.5,f=-5.5!) USER MOD Single : A 13 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.3) USER MOD Single : A 14 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.16) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 23 SER OG : rot -170:sc= 0.118 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.873 K(o=-0.87,f=-0.099) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -14:sc= 0.819 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.149 USER MOD Single : A 44 SER OG : rot -45:sc= 0.804 USER MOD Single : A 45 SER OG : rot 180:sc= -0.283 USER MOD Single : A 47 ASN : amide:sc= -0.799 K(o=-0.8,f=-1.5) USER MOD Single : A 53 LYS NZ :NH3+ -163:sc= 0.965 (180deg=0.233) USER MOD Single : A 56 LYS NZ :NH3+ -160:sc= 0.0591 (180deg=0.00651) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.157) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.183 -0.364 -1.033 1.00 65.20 N ATOM 2 CA GLY A 1 2.363 0.367 -0.609 1.00 3.41 C ATOM 3 C GLY A 1 2.527 1.681 -1.346 1.00 71.31 C ATOM 4 O GLY A 1 2.706 2.729 -0.728 1.00 21.23 O ATOM 0 H1 GLY A 1 1.116 -1.254 -0.500 1.00 65.20 H new ATOM 0 H2 GLY A 1 0.335 0.211 -0.854 1.00 65.20 H new ATOM 0 H3 GLY A 1 1.251 -0.573 -2.049 1.00 65.20 H new ATOM 0 HA2 GLY A 1 2.302 0.560 0.462 1.00 3.41 H new ATOM 0 HA3 GLY A 1 3.247 -0.250 -0.772 1.00 3.41 H new ATOM 8 N GLU A 2 2.467 1.624 -2.673 1.00 21.04 N ATOM 9 CA GLU A 2 2.612 2.820 -3.496 1.00 40.32 C ATOM 10 C GLU A 2 1.510 3.829 -3.189 1.00 54.04 C ATOM 11 O GLU A 2 0.326 3.498 -3.220 1.00 10.34 O ATOM 12 CB GLU A 2 2.583 2.451 -4.980 1.00 1.11 C ATOM 13 CG GLU A 2 1.290 1.782 -5.415 1.00 53.43 C ATOM 14 CD GLU A 2 1.316 1.350 -6.868 1.00 3.41 C ATOM 15 OE1 GLU A 2 1.202 2.229 -7.749 1.00 62.15 O ATOM 16 OE2 GLU A 2 1.449 0.136 -7.125 1.00 65.32 O1- ATOM 0 H GLU A 2 2.319 0.764 -3.201 1.00 21.04 H new ATOM 0 HA GLU A 2 3.573 3.277 -3.262 1.00 40.32 H new ATOM 0 HB2 GLU A 2 2.733 3.353 -5.573 1.00 1.11 H new ATOM 0 HB3 GLU A 2 3.418 1.785 -5.197 1.00 1.11 H new ATOM 0 HG2 GLU A 2 1.106 0.912 -4.785 1.00 53.43 H new ATOM 0 HG3 GLU A 2 0.459 2.470 -5.259 1.00 53.43 H new ATOM 23 N GLU A 3 1.910 5.062 -2.892 1.00 31.33 N ATOM 24 CA GLU A 3 0.957 6.119 -2.578 1.00 74.33 C ATOM 25 C GLU A 3 1.571 7.495 -2.817 1.00 15.31 C ATOM 26 O GLU A 3 2.630 7.816 -2.279 1.00 33.44 O ATOM 27 CB GLU A 3 0.492 6.003 -1.125 1.00 41.00 C ATOM 28 CG GLU A 3 1.634 5.889 -0.128 1.00 12.42 C ATOM 29 CD GLU A 3 1.157 5.535 1.267 1.00 3.15 C ATOM 30 OE1 GLU A 3 0.554 4.453 1.430 1.00 24.20 O ATOM 31 OE2 GLU A 3 1.387 6.338 2.195 1.00 64.54 O1- ATOM 0 H GLU A 3 2.887 5.353 -2.862 1.00 31.33 H new ATOM 0 HA GLU A 3 0.097 6.004 -3.238 1.00 74.33 H new ATOM 0 HB2 GLU A 3 -0.112 6.875 -0.875 1.00 41.00 H new ATOM 0 HB3 GLU A 3 -0.153 5.130 -1.027 1.00 41.00 H new ATOM 0 HG2 GLU A 3 2.337 5.130 -0.471 1.00 12.42 H new ATOM 0 HG3 GLU A 3 2.177 6.833 -0.094 1.00 12.42 H new ATOM 38 N VAL A 4 0.899 8.303 -3.632 1.00 5.35 N ATOM 39 CA VAL A 4 1.378 9.645 -3.943 1.00 45.52 C ATOM 40 C VAL A 4 0.233 10.652 -3.938 1.00 52.14 C ATOM 41 O VAL A 4 -0.922 10.295 -4.174 1.00 72.32 O ATOM 42 CB VAL A 4 2.078 9.686 -5.315 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.435 9.005 -5.242 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.203 9.039 -6.378 1.00 74.25 C ATOM 0 H VAL A 4 0.022 8.052 -4.088 1.00 5.35 H new ATOM 0 HA VAL A 4 2.096 9.913 -3.168 1.00 45.52 H new ATOM 0 HB VAL A 4 2.236 10.728 -5.593 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.915 9.044 -6.220 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.060 9.517 -4.511 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.305 7.965 -4.943 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.712 9.077 -7.341 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.012 8.000 -6.109 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.257 9.576 -6.447 1.00 74.25 H new ATOM 54 N ARG A 5 0.560 11.911 -3.668 1.00 24.13 N ATOM 55 CA ARG A 5 -0.440 12.970 -3.632 1.00 15.21 C ATOM 56 C ARG A 5 0.096 14.247 -4.271 1.00 32.42 C ATOM 57 O ARG A 5 1.306 14.470 -4.316 1.00 12.31 O ATOM 58 CB ARG A 5 -0.867 13.249 -2.189 1.00 13.41 C ATOM 59 CG ARG A 5 0.078 14.177 -1.444 1.00 5.20 C ATOM 60 CD ARG A 5 1.477 13.587 -1.347 1.00 11.11 C ATOM 61 NE ARG A 5 2.180 14.038 -0.148 1.00 23.40 N ATOM 62 CZ ARG A 5 1.832 13.683 1.084 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.797 12.877 1.278 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.521 14.134 2.124 1.00 4.23 N ATOM 0 H ARG A 5 1.511 12.223 -3.471 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.307 12.636 -4.202 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.865 13.687 -2.192 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.935 12.304 -1.650 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.122 15.139 -1.954 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.309 14.365 -0.443 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.412 12.499 -1.341 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.051 13.867 -2.230 1.00 11.11 H new ATOM 0 HE ARG A 5 2.981 14.659 -0.263 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.266 12.528 0.480 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.532 12.606 2.225 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.318 14.753 1.978 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.254 13.861 3.070 1.00 4.23 H new ATOM 78 N ASP A 6 -0.812 15.082 -4.765 1.00 51.41 N ATOM 79 CA ASP A 6 -0.430 16.337 -5.402 1.00 61.20 C ATOM 80 C ASP A 6 -0.287 17.450 -4.367 1.00 34.20 C ATOM 81 O ASP A 6 -1.201 17.704 -3.584 1.00 22.31 O ATOM 82 CB ASP A 6 -1.465 16.735 -6.455 1.00 32.32 C ATOM 83 CG ASP A 6 -2.774 17.189 -5.840 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.197 18.330 -6.119 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.376 16.403 -5.079 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.817 14.912 -4.737 1.00 51.41 H new ATOM 0 HA ASP A 6 0.534 16.190 -5.888 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.060 17.537 -7.073 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.652 15.888 -7.115 1.00 32.32 H new ATOM 90 N ALA A 7 0.867 18.108 -4.370 1.00 44.54 N ATOM 91 CA ALA A 7 1.131 19.193 -3.433 1.00 31.34 C ATOM 92 C ALA A 7 2.289 20.063 -3.912 1.00 23.34 C ATOM 93 O ALA A 7 3.052 19.666 -4.791 1.00 10.40 O ATOM 94 CB ALA A 7 1.424 18.636 -2.049 1.00 73.55 C ATOM 0 H ALA A 7 1.635 17.909 -5.011 1.00 44.54 H new ATOM 0 HA ALA A 7 0.240 19.818 -3.379 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.619 19.458 -1.360 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.565 18.064 -1.698 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.298 17.986 -2.096 1.00 73.55 H new ATOM 100 N TYR A 8 2.411 21.249 -3.327 1.00 72.00 N ATOM 101 CA TYR A 8 3.475 22.176 -3.695 1.00 3.53 C ATOM 102 C TYR A 8 4.816 21.721 -3.127 1.00 63.13 C ATOM 103 O TYR A 8 5.029 21.745 -1.915 1.00 53.40 O ATOM 104 CB TYR A 8 3.148 23.584 -3.194 1.00 74.04 C ATOM 105 CG TYR A 8 2.445 24.444 -4.221 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.102 24.768 -4.082 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.125 24.932 -5.330 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.454 25.552 -5.017 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.487 25.718 -6.270 1.00 31.13 C ATOM 110 CZ TYR A 8 1.152 26.025 -6.109 1.00 21.21 C ATOM 111 OH TYR A 8 0.511 26.807 -7.044 1.00 41.15 O ATOM 0 H TYR A 8 1.787 21.591 -2.596 1.00 72.00 H new ATOM 0 HA TYR A 8 3.549 22.191 -4.782 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.521 23.508 -2.306 1.00 74.04 H new ATOM 0 HB3 TYR A 8 4.072 24.077 -2.891 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.554 24.400 -3.227 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.170 24.693 -5.459 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.592 25.793 -4.894 1.00 43.24 H new ATOM 0 HE2 TYR A 8 3.030 26.090 -7.126 1.00 31.13 H new ATOM 0 HH TYR A 8 0.930 27.692 -7.073 1.00 41.15 H new ATOM 121 N ILE A 9 5.715 21.307 -4.013 1.00 23.20 N ATOM 122 CA ILE A 9 7.036 20.847 -3.603 1.00 33.42 C ATOM 123 C ILE A 9 7.861 21.992 -3.025 1.00 11.44 C ATOM 124 O ILE A 9 7.704 23.146 -3.422 1.00 25.41 O ATOM 125 CB ILE A 9 7.805 20.218 -4.779 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.029 19.456 -4.268 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.220 21.291 -5.774 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.832 18.796 -5.366 1.00 31.21 C ATOM 0 H ILE A 9 5.553 21.281 -5.020 1.00 23.20 H new ATOM 0 HA ILE A 9 6.881 20.089 -2.835 1.00 33.42 H new ATOM 0 HB ILE A 9 7.148 19.512 -5.287 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.673 20.145 -3.722 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.703 18.694 -3.560 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.763 20.831 -6.600 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.332 21.794 -6.158 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.863 22.018 -5.278 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.684 18.274 -4.930 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.203 18.082 -5.898 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.189 19.555 -6.062 1.00 31.21 H new ATOM 140 N ALA A 10 8.742 21.664 -2.085 1.00 23.32 N ATOM 141 CA ALA A 10 9.596 22.665 -1.456 1.00 32.12 C ATOM 142 C ALA A 10 10.945 22.069 -1.067 1.00 53.24 C ATOM 143 O ALA A 10 11.013 20.965 -0.528 1.00 73.00 O ATOM 144 CB ALA A 10 8.905 23.254 -0.234 1.00 34.32 C ATOM 0 H ALA A 10 8.883 20.714 -1.742 1.00 23.32 H new ATOM 0 HA ALA A 10 9.775 23.461 -2.179 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.553 24.000 0.226 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.969 23.724 -0.536 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.698 22.461 0.484 1.00 34.32 H new ATOM 150 N GLN A 11 12.014 22.807 -1.346 1.00 45.11 N ATOM 151 CA GLN A 11 13.361 22.350 -1.026 1.00 42.22 C ATOM 152 C GLN A 11 13.453 21.902 0.429 1.00 4.13 C ATOM 153 O GLN A 11 12.652 22.296 1.278 1.00 10.31 O ATOM 154 CB GLN A 11 14.376 23.462 -1.294 1.00 62.51 C ATOM 155 CG GLN A 11 13.928 24.828 -0.800 1.00 14.52 C ATOM 156 CD GLN A 11 15.027 25.869 -0.883 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.868 25.974 0.009 1.00 41.05 O ATOM 158 NE2 GLN A 11 15.026 26.647 -1.960 1.00 51.20 N ATOM 0 H GLN A 11 11.974 23.723 -1.793 1.00 45.11 H new ATOM 0 HA GLN A 11 13.589 21.497 -1.665 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.320 23.204 -0.815 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.567 23.517 -2.366 1.00 62.51 H new ATOM 0 HG2 GLN A 11 13.073 25.160 -1.389 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.590 24.744 0.233 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.310 26.526 -2.676 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.742 27.365 -2.071 1.00 51.20 H new ATOM 167 N PRO A 12 14.452 21.057 0.727 1.00 25.12 N ATOM 168 CA PRO A 12 14.671 20.537 2.079 1.00 33.44 C ATOM 169 C PRO A 12 15.164 21.613 3.042 1.00 51.53 C ATOM 170 O PRO A 12 15.246 21.388 4.250 1.00 15.13 O ATOM 171 CB PRO A 12 15.749 19.468 1.877 1.00 64.03 C ATOM 172 CG PRO A 12 16.471 19.887 0.643 1.00 75.42 C ATOM 173 CD PRO A 12 15.443 20.546 -0.234 1.00 64.31 C ATOM 0 HA PRO A 12 13.751 20.157 2.523 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.423 19.419 2.732 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.308 18.478 1.761 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.281 20.576 0.880 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.919 19.029 0.142 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.878 21.350 -0.829 1.00 64.31 H new ATOM 0 HD3 PRO A 12 14.997 19.838 -0.933 1.00 64.31 H new ATOM 181 N HIS A 13 15.488 22.781 2.499 1.00 20.30 N ATOM 182 CA HIS A 13 15.971 23.894 3.311 1.00 41.11 C ATOM 183 C HIS A 13 14.825 24.827 3.690 1.00 63.24 C ATOM 184 O HIS A 13 15.014 26.035 3.822 1.00 43.00 O ATOM 185 CB HIS A 13 17.050 24.672 2.557 1.00 74.54 C ATOM 186 CG HIS A 13 18.229 25.036 3.406 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.902 24.124 4.191 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.855 26.222 3.588 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.890 24.732 4.821 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.885 26.006 4.473 1.00 72.22 N ATOM 0 H HIS A 13 15.425 22.983 1.501 1.00 20.30 H new ATOM 0 HA HIS A 13 16.401 23.485 4.225 1.00 41.11 H new ATOM 0 HB2 HIS A 13 17.392 24.076 1.711 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.612 25.583 2.149 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.594 27.162 3.125 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.584 24.267 5.505 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.539 26.714 4.806 1.00 72.22 H new ATOM 198 N ASN A 14 13.637 24.257 3.866 1.00 44.24 N ATOM 199 CA ASN A 14 12.460 25.038 4.229 1.00 10.33 C ATOM 200 C ASN A 14 12.302 26.244 3.308 1.00 72.31 C ATOM 201 O ASN A 14 12.562 27.380 3.704 1.00 70.12 O ATOM 202 CB ASN A 14 12.560 25.503 5.683 1.00 64.32 C ATOM 203 CG ASN A 14 11.242 26.031 6.213 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.180 27.124 6.777 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.179 25.256 6.034 1.00 73.01 N ATOM 0 H ASN A 14 13.464 23.257 3.763 1.00 44.24 H new ATOM 0 HA ASN A 14 11.583 24.400 4.117 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.892 24.672 6.305 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.318 26.282 5.761 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.265 25.559 6.369 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.277 24.358 5.561 1.00 73.01 H new ATOM 212 N CYS A 15 11.874 25.988 2.076 1.00 23.22 N ATOM 213 CA CYS A 15 11.680 27.051 1.097 1.00 52.52 C ATOM 214 C CYS A 15 11.012 26.513 -0.165 1.00 64.23 C ATOM 215 O CYS A 15 11.022 25.308 -0.422 1.00 41.43 O ATOM 216 CB CYS A 15 13.021 27.695 0.741 1.00 4.23 C ATOM 217 SG CYS A 15 13.069 29.499 0.993 1.00 14.13 S ATOM 0 H CYS A 15 11.655 25.053 1.732 1.00 23.22 H new ATOM 0 HA CYS A 15 11.028 27.804 1.540 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.805 27.234 1.342 1.00 4.23 H new ATOM 0 HB3 CYS A 15 13.251 27.478 -0.302 1.00 4.23 H new ATOM 222 N VAL A 16 10.430 27.414 -0.950 1.00 5.22 N ATOM 223 CA VAL A 16 9.757 27.032 -2.186 1.00 34.21 C ATOM 224 C VAL A 16 10.740 26.970 -3.350 1.00 23.20 C ATOM 225 O VAL A 16 11.456 27.934 -3.623 1.00 3.23 O ATOM 226 CB VAL A 16 8.625 28.014 -2.535 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.493 27.907 -1.524 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.156 29.438 -2.604 1.00 65.42 C ATOM 0 H VAL A 16 10.411 28.414 -0.752 1.00 5.22 H new ATOM 0 HA VAL A 16 9.330 26.042 -2.022 1.00 34.21 H new ATOM 0 HB VAL A 16 8.230 27.750 -3.516 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.702 28.609 -1.788 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.095 26.892 -1.530 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.870 28.143 -0.529 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.341 30.118 -2.852 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.580 29.716 -1.639 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.928 29.502 -3.371 1.00 65.42 H new ATOM 238 N TYR A 17 10.768 25.832 -4.034 1.00 10.42 N ATOM 239 CA TYR A 17 11.664 25.644 -5.168 1.00 71.41 C ATOM 240 C TYR A 17 11.496 26.768 -6.187 1.00 4.35 C ATOM 241 O TYR A 17 10.518 26.804 -6.934 1.00 21.23 O ATOM 242 CB TYR A 17 11.400 24.293 -5.836 1.00 51.22 C ATOM 243 CG TYR A 17 12.275 23.177 -5.311 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.631 23.133 -5.608 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.744 22.167 -4.517 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.434 22.115 -5.131 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.540 21.146 -4.035 1.00 33.02 C ATOM 248 CZ TYR A 17 13.883 21.124 -4.345 1.00 74.11 C ATOM 249 OH TYR A 17 14.680 20.109 -3.866 1.00 13.03 O ATOM 0 H TYR A 17 10.180 25.026 -3.823 1.00 10.42 H new ATOM 0 HA TYR A 17 12.688 25.664 -4.796 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.354 24.023 -5.690 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.556 24.391 -6.910 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.065 23.908 -6.222 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.692 22.181 -4.273 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.487 22.095 -5.372 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.112 20.369 -3.419 1.00 33.02 H new ATOM 0 HH TYR A 17 14.210 19.635 -3.148 1.00 13.03 H new ATOM 259 N HIS A 18 12.460 27.683 -6.212 1.00 2.15 N ATOM 260 CA HIS A 18 12.422 28.809 -7.139 1.00 25.13 C ATOM 261 C HIS A 18 12.725 28.351 -8.561 1.00 34.34 C ATOM 262 O HIS A 18 13.864 28.015 -8.888 1.00 5.11 O ATOM 263 CB HIS A 18 13.423 29.883 -6.712 1.00 63.44 C ATOM 264 CG HIS A 18 13.044 31.263 -7.151 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.794 31.592 -8.466 1.00 31.11 N ATOM 266 CD2 HIS A 18 12.871 32.402 -6.440 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.485 32.874 -8.546 1.00 22.43 C ATOM 268 NE2 HIS A 18 12.524 33.389 -7.330 1.00 54.14 N ATOM 0 H HIS A 18 13.277 27.667 -5.601 1.00 2.15 H new ATOM 0 HA HIS A 18 11.417 29.231 -7.118 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.517 29.869 -5.626 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.403 29.637 -7.120 1.00 63.44 H new ATOM 0 HD2 HIS A 18 12.985 32.514 -5.372 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.242 33.410 -9.452 1.00 22.43 H new ATOM 0 HE2 HIS A 18 12.328 34.361 -7.091 1.00 54.14 H new ATOM 276 N CYS A 19 11.699 28.339 -9.406 1.00 2.52 N ATOM 277 CA CYS A 19 11.854 27.921 -10.794 1.00 24.10 C ATOM 278 C CYS A 19 11.785 29.121 -11.734 1.00 23.20 C ATOM 279 O CYS A 19 10.966 30.021 -11.551 1.00 71.55 O ATOM 280 CB CYS A 19 10.773 26.904 -11.166 1.00 20.25 C ATOM 281 SG CYS A 19 9.083 27.584 -11.168 1.00 31.33 S ATOM 0 H CYS A 19 10.750 28.614 -9.153 1.00 2.52 H new ATOM 0 HA CYS A 19 12.833 27.455 -10.900 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.993 26.501 -12.155 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.817 26.070 -10.465 1.00 20.25 H new ATOM 286 N PHE A 20 12.652 29.126 -12.741 1.00 1.22 N ATOM 287 CA PHE A 20 12.691 30.215 -13.710 1.00 62.03 C ATOM 288 C PHE A 20 11.575 30.067 -14.741 1.00 32.04 C ATOM 289 O PHE A 20 10.988 31.055 -15.182 1.00 51.42 O ATOM 290 CB PHE A 20 14.049 30.251 -14.415 1.00 3.44 C ATOM 291 CG PHE A 20 15.066 31.106 -13.714 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.824 32.025 -14.421 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.264 30.989 -12.347 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.760 32.813 -13.778 1.00 64.35 C ATOM 295 CE2 PHE A 20 16.198 31.775 -11.699 1.00 62.42 C ATOM 296 CZ PHE A 20 16.948 32.687 -12.416 1.00 23.52 C ATOM 0 H PHE A 20 13.337 28.389 -12.907 1.00 1.22 H new ATOM 0 HA PHE A 20 12.543 31.151 -13.172 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.434 29.235 -14.496 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.912 30.622 -15.431 1.00 3.44 H new ATOM 0 HD1 PHE A 20 15.682 32.127 -15.487 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.682 30.276 -11.782 1.00 62.53 H new ATOM 0 HE1 PHE A 20 17.344 33.527 -14.340 1.00 64.35 H new ATOM 0 HE2 PHE A 20 16.341 31.676 -10.633 1.00 62.42 H new ATOM 0 HZ PHE A 20 17.680 33.300 -11.912 1.00 23.52 H new ATOM 306 N ARG A 21 11.289 28.826 -15.119 1.00 72.23 N ATOM 307 CA ARG A 21 10.245 28.547 -16.098 1.00 64.43 C ATOM 308 C ARG A 21 9.662 27.153 -15.890 1.00 41.34 C ATOM 309 O ARG A 21 10.270 26.307 -15.232 1.00 12.13 O ATOM 310 CB ARG A 21 10.801 28.672 -17.518 1.00 13.25 C ATOM 311 CG ARG A 21 12.132 27.964 -17.716 1.00 71.02 C ATOM 312 CD ARG A 21 12.698 28.221 -19.103 1.00 12.14 C ATOM 313 NE ARG A 21 13.923 27.462 -19.343 1.00 75.33 N ATOM 314 CZ ARG A 21 14.533 27.404 -20.521 1.00 53.01 C ATOM 315 NH1 ARG A 21 14.035 28.059 -21.562 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 15.643 26.692 -20.661 1.00 72.12 N ATOM 0 H ARG A 21 11.765 27.998 -14.762 1.00 72.23 H new ATOM 0 HA ARG A 21 9.449 29.279 -15.961 1.00 64.43 H new ATOM 0 HB2 ARG A 21 10.074 28.264 -18.221 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.921 29.728 -17.760 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.842 28.305 -16.963 1.00 71.02 H new ATOM 0 HG3 ARG A 21 12.001 26.892 -17.568 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.954 27.955 -19.853 1.00 12.14 H new ATOM 0 HD3 ARG A 21 12.902 29.285 -19.220 1.00 12.14 H new ATOM 0 HE ARG A 21 14.332 26.948 -18.563 1.00 75.33 H new ATOM 0 HH11 ARG A 21 13.182 28.608 -21.458 1.00 53.34 H new ATOM 0 HH12 ARG A 21 14.505 28.013 -22.466 1.00 53.34 H new ATOM 0 HH21 ARG A 21 16.030 26.188 -19.863 1.00 72.12 H new ATOM 0 HH22 ARG A 21 16.110 26.649 -21.567 1.00 72.12 H new ATOM 330 N ASP A 22 8.481 26.920 -16.453 1.00 32.34 N ATOM 331 CA ASP A 22 7.816 25.628 -16.329 1.00 53.30 C ATOM 332 C ASP A 22 8.755 24.494 -16.731 1.00 14.34 C ATOM 333 O ASP A 22 8.809 23.457 -16.070 1.00 45.40 O ATOM 334 CB ASP A 22 6.556 25.595 -17.195 1.00 24.22 C ATOM 335 CG ASP A 22 6.866 25.707 -18.674 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.869 24.663 -19.361 1.00 72.24 O ATOM 337 OD2 ASP A 22 7.104 26.838 -19.146 1.00 53.43 O1- ATOM 0 H ASP A 22 7.965 27.609 -17.000 1.00 32.34 H new ATOM 0 HA ASP A 22 7.534 25.490 -15.285 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.016 24.667 -17.010 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.896 26.412 -16.902 1.00 24.22 H new ATOM 342 N SER A 23 9.489 24.698 -17.820 1.00 23.20 N ATOM 343 CA SER A 23 10.420 23.691 -18.313 1.00 72.40 C ATOM 344 C SER A 23 11.353 23.221 -17.200 1.00 44.53 C ATOM 345 O SER A 23 11.796 22.072 -17.190 1.00 32.24 O ATOM 346 CB SER A 23 11.241 24.250 -19.478 1.00 11.41 C ATOM 347 OG SER A 23 10.941 25.617 -19.702 1.00 23.33 O ATOM 0 H SER A 23 9.457 25.552 -18.377 1.00 23.20 H new ATOM 0 HA SER A 23 9.840 22.837 -18.663 1.00 72.40 H new ATOM 0 HB2 SER A 23 12.304 24.138 -19.265 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.034 23.676 -20.381 1.00 11.41 H new ATOM 0 HG SER A 23 11.354 25.909 -20.541 1.00 23.33 H new ATOM 353 N TYR A 24 11.645 24.117 -16.264 1.00 12.22 N ATOM 354 CA TYR A 24 12.524 23.796 -15.147 1.00 20.13 C ATOM 355 C TYR A 24 11.818 22.896 -14.139 1.00 30.23 C ATOM 356 O TYR A 24 12.292 21.802 -13.827 1.00 61.42 O ATOM 357 CB TYR A 24 12.998 25.078 -14.459 1.00 13.24 C ATOM 358 CG TYR A 24 14.144 24.861 -13.496 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.907 24.544 -12.165 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.462 24.973 -13.920 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.950 24.346 -11.281 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.512 24.774 -13.044 1.00 2.14 C ATOM 363 CZ TYR A 24 16.251 24.462 -11.726 1.00 35.33 C ATOM 364 OH TYR A 24 17.293 24.264 -10.849 1.00 25.32 O ATOM 0 H TYR A 24 11.286 25.072 -16.257 1.00 12.22 H new ATOM 0 HA TYR A 24 13.389 23.261 -15.540 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.305 25.796 -15.219 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.161 25.522 -13.920 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.890 24.451 -11.815 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.669 25.220 -14.951 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.748 24.102 -10.248 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.531 24.862 -13.389 1.00 2.14 H new ATOM 0 HH TYR A 24 18.144 24.381 -11.320 1.00 25.32 H new ATOM 374 N CYS A 25 10.683 23.363 -13.631 1.00 2.20 N ATOM 375 CA CYS A 25 9.910 22.601 -12.658 1.00 1.24 C ATOM 376 C CYS A 25 9.497 21.248 -13.229 1.00 44.44 C ATOM 377 O CYS A 25 9.438 20.252 -12.509 1.00 64.14 O ATOM 378 CB CYS A 25 8.667 23.388 -12.235 1.00 55.10 C ATOM 379 SG CYS A 25 7.517 22.450 -11.177 1.00 3.34 S ATOM 0 H CYS A 25 10.278 24.266 -13.877 1.00 2.20 H new ATOM 0 HA CYS A 25 10.540 22.430 -11.785 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.982 24.286 -11.704 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.136 23.716 -13.129 1.00 55.10 H new ATOM 384 N ASN A 26 9.215 21.220 -14.528 1.00 22.11 N ATOM 385 CA ASN A 26 8.809 19.990 -15.196 1.00 51.12 C ATOM 386 C ASN A 26 9.848 18.891 -14.991 1.00 34.54 C ATOM 387 O ASN A 26 9.539 17.820 -14.467 1.00 70.34 O ATOM 388 CB ASN A 26 8.603 20.240 -16.691 1.00 71.33 C ATOM 389 CG ASN A 26 8.215 18.980 -17.440 1.00 10.33 C ATOM 390 OD1 ASN A 26 7.039 18.746 -17.716 1.00 1.52 O ATOM 391 ND2 ASN A 26 9.207 18.162 -17.774 1.00 31.15 N ATOM 0 H ASN A 26 9.260 22.036 -15.138 1.00 22.11 H new ATOM 0 HA ASN A 26 7.867 19.662 -14.757 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.827 20.994 -16.827 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.520 20.646 -17.118 1.00 71.33 H new ATOM 0 HD21 ASN A 26 9.008 17.299 -18.280 1.00 31.15 H new ATOM 0 HD22 ASN A 26 10.168 18.397 -17.524 1.00 31.15 H new ATOM 398 N ASP A 27 11.079 19.164 -15.408 1.00 73.45 N ATOM 399 CA ASP A 27 12.165 18.200 -15.269 1.00 23.42 C ATOM 400 C ASP A 27 12.592 18.069 -13.810 1.00 71.33 C ATOM 401 O ASP A 27 12.953 16.984 -13.352 1.00 41.22 O ATOM 402 CB ASP A 27 13.359 18.619 -16.127 1.00 52.13 C ATOM 403 CG ASP A 27 13.737 17.562 -17.147 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.323 17.692 -18.317 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.448 16.604 -16.773 1.00 31.31 O1- ATOM 0 H ASP A 27 11.350 20.045 -15.845 1.00 73.45 H new ATOM 0 HA ASP A 27 11.804 17.230 -15.611 1.00 23.42 H new ATOM 0 HB2 ASP A 27 13.124 19.550 -16.643 1.00 52.13 H new ATOM 0 HB3 ASP A 27 14.214 18.820 -15.482 1.00 52.13 H new ATOM 410 N LEU A 28 12.549 19.181 -13.084 1.00 23.52 N ATOM 411 CA LEU A 28 12.932 19.192 -11.677 1.00 55.10 C ATOM 412 C LEU A 28 12.090 18.205 -10.875 1.00 23.14 C ATOM 413 O LEU A 28 12.571 17.591 -9.923 1.00 42.44 O ATOM 414 CB LEU A 28 12.781 20.599 -11.097 1.00 32.10 C ATOM 415 CG LEU A 28 12.655 20.688 -9.576 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.837 20.010 -8.902 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.547 22.140 -9.133 1.00 72.21 C ATOM 0 H LEU A 28 12.253 20.087 -13.447 1.00 23.52 H new ATOM 0 HA LEU A 28 13.977 18.889 -11.609 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.642 21.192 -11.405 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.900 21.061 -11.542 1.00 32.10 H new ATOM 0 HG LEU A 28 11.745 20.169 -9.276 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.730 20.083 -7.820 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.869 18.960 -9.193 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.761 20.500 -9.209 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.458 22.184 -8.048 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.439 22.683 -9.446 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.667 22.595 -9.588 1.00 72.21 H new ATOM 429 N CYS A 29 10.828 18.057 -11.268 1.00 51.22 N ATOM 430 CA CYS A 29 9.917 17.144 -10.588 1.00 63.43 C ATOM 431 C CYS A 29 10.267 15.692 -10.903 1.00 20.21 C ATOM 432 O CYS A 29 10.145 14.814 -10.049 1.00 33.23 O ATOM 433 CB CYS A 29 8.473 17.434 -10.999 1.00 20.01 C ATOM 434 SG CYS A 29 7.673 18.751 -10.027 1.00 33.41 S ATOM 0 H CYS A 29 10.414 18.558 -12.054 1.00 51.22 H new ATOM 0 HA CYS A 29 10.020 17.298 -9.514 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.456 17.713 -12.053 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.888 16.519 -10.902 1.00 20.01 H new ATOM 439 N ILE A 30 10.700 15.448 -12.135 1.00 12.34 N ATOM 440 CA ILE A 30 11.067 14.104 -12.563 1.00 45.22 C ATOM 441 C ILE A 30 12.182 13.536 -11.691 1.00 64.52 C ATOM 442 O ILE A 30 12.090 12.408 -11.204 1.00 13.44 O ATOM 443 CB ILE A 30 11.523 14.086 -14.034 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.431 14.666 -14.936 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.875 12.669 -14.462 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.893 14.924 -16.353 1.00 15.13 C ATOM 0 H ILE A 30 10.805 16.163 -12.854 1.00 12.34 H new ATOM 0 HA ILE A 30 10.176 13.485 -12.460 1.00 45.22 H new ATOM 0 HB ILE A 30 12.415 14.705 -14.131 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.585 13.979 -14.957 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.072 15.600 -14.504 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.195 12.673 -15.504 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.682 12.290 -13.835 1.00 54.53 H new ATOM 0 HG23 ILE A 30 11.000 12.028 -14.354 1.00 54.53 H new ATOM 0 HD11 ILE A 30 10.068 15.334 -16.936 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.719 15.635 -16.343 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.225 13.989 -16.803 1.00 15.13 H new ATOM 458 N LYS A 31 13.233 14.324 -11.494 1.00 23.12 N ATOM 459 CA LYS A 31 14.365 13.901 -10.678 1.00 75.12 C ATOM 460 C LYS A 31 13.898 13.425 -9.305 1.00 3.30 C ATOM 461 O LYS A 31 14.453 12.481 -8.743 1.00 63.15 O ATOM 462 CB LYS A 31 15.362 15.051 -10.518 1.00 61.44 C ATOM 463 CG LYS A 31 16.674 14.633 -9.877 1.00 15.25 C ATOM 464 CD LYS A 31 17.863 15.267 -10.579 1.00 20.24 C ATOM 465 CE LYS A 31 19.138 15.115 -9.762 1.00 64.52 C ATOM 466 NZ LYS A 31 19.643 13.715 -9.777 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.325 15.260 -11.889 1.00 23.12 H new ATOM 0 HA LYS A 31 14.856 13.070 -11.184 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.567 15.482 -11.498 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.906 15.835 -9.914 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.675 14.921 -8.826 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.767 13.547 -9.910 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.999 14.805 -11.557 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.664 16.325 -10.751 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.904 15.782 -10.158 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.949 15.422 -8.733 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 20.512 13.653 -9.209 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.922 13.082 -9.376 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 19.848 13.430 -10.756 1.00 24.12 H new ATOM 480 N HIS A 32 12.873 14.083 -8.772 1.00 44.41 N ATOM 481 CA HIS A 32 12.331 13.725 -7.467 1.00 31.42 C ATOM 482 C HIS A 32 11.513 12.440 -7.552 1.00 3.24 C ATOM 483 O HIS A 32 11.429 11.681 -6.588 1.00 61.32 O ATOM 484 CB HIS A 32 11.463 14.860 -6.923 1.00 45.40 C ATOM 485 CG HIS A 32 12.252 16.036 -6.433 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.110 16.563 -5.167 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.197 16.786 -7.046 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.931 17.587 -5.023 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.602 17.743 -6.150 1.00 13.13 N ATOM 0 H HIS A 32 12.402 14.867 -9.224 1.00 44.41 H new ATOM 0 HA HIS A 32 13.167 13.559 -6.787 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.781 15.191 -7.706 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.850 14.478 -6.106 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.564 16.656 -8.053 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.036 18.193 -4.135 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.307 18.459 -6.326 1.00 13.13 H new ATOM 497 N GLY A 33 10.910 12.204 -8.713 1.00 33.31 N ATOM 498 CA GLY A 33 10.107 11.010 -8.903 1.00 61.22 C ATOM 499 C GLY A 33 8.654 11.330 -9.196 1.00 53.41 C ATOM 500 O GLY A 33 7.758 10.577 -8.816 1.00 65.43 O ATOM 0 H GLY A 33 10.963 12.818 -9.526 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.520 10.425 -9.725 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.166 10.390 -8.009 1.00 61.22 H new ATOM 504 N ALA A 34 8.422 12.450 -9.872 1.00 30.25 N ATOM 505 CA ALA A 34 7.068 12.867 -10.216 1.00 10.41 C ATOM 506 C ALA A 34 6.824 12.753 -11.717 1.00 5.44 C ATOM 507 O ALA A 34 7.764 12.740 -12.509 1.00 62.42 O ATOM 508 CB ALA A 34 6.820 14.291 -9.745 1.00 71.43 C ATOM 0 H ALA A 34 9.153 13.085 -10.192 1.00 30.25 H new ATOM 0 HA ALA A 34 6.369 12.202 -9.710 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.805 14.590 -10.008 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.945 14.343 -8.663 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.532 14.962 -10.225 1.00 71.43 H new ATOM 514 N GLU A 35 5.553 12.672 -12.101 1.00 44.45 N ATOM 515 CA GLU A 35 5.186 12.559 -13.507 1.00 40.10 C ATOM 516 C GLU A 35 5.620 13.798 -14.285 1.00 65.31 C ATOM 517 O GLU A 35 6.207 13.695 -15.361 1.00 72.03 O ATOM 518 CB GLU A 35 3.676 12.358 -13.649 1.00 4.44 C ATOM 519 CG GLU A 35 3.293 11.381 -14.747 1.00 71.32 C ATOM 520 CD GLU A 35 3.548 9.938 -14.360 1.00 53.52 C ATOM 521 OE1 GLU A 35 4.682 9.630 -13.933 1.00 70.20 O ATOM 522 OE2 GLU A 35 2.617 9.114 -14.484 1.00 34.44 O1- ATOM 0 H GLU A 35 4.761 12.683 -11.458 1.00 44.45 H new ATOM 0 HA GLU A 35 5.701 11.692 -13.921 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.275 12.001 -12.700 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.207 13.321 -13.851 1.00 4.44 H new ATOM 0 HG2 GLU A 35 2.238 11.507 -14.988 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.857 11.616 -15.650 1.00 71.32 H new ATOM 529 N SER A 36 5.326 14.971 -13.730 1.00 34.42 N ATOM 530 CA SER A 36 5.682 16.230 -14.373 1.00 13.32 C ATOM 531 C SER A 36 5.673 17.375 -13.364 1.00 32.22 C ATOM 532 O SER A 36 5.489 17.161 -12.167 1.00 5.00 O ATOM 533 CB SER A 36 4.713 16.535 -15.517 1.00 42.31 C ATOM 534 OG SER A 36 4.768 15.529 -16.514 1.00 73.25 O ATOM 0 H SER A 36 4.843 15.075 -12.838 1.00 34.42 H new ATOM 0 HA SER A 36 6.690 16.132 -14.777 1.00 13.32 H new ATOM 0 HB2 SER A 36 3.698 16.610 -15.127 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.958 17.502 -15.957 1.00 42.31 H new ATOM 0 HG SER A 36 5.564 14.974 -16.375 1.00 73.25 H new ATOM 540 N GLY A 37 5.874 18.593 -13.859 1.00 23.42 N ATOM 541 CA GLY A 37 5.885 19.755 -12.990 1.00 64.32 C ATOM 542 C GLY A 37 5.680 21.050 -13.750 1.00 62.21 C ATOM 543 O GLY A 37 6.171 21.205 -14.868 1.00 53.32 O ATOM 0 H GLY A 37 6.029 18.795 -14.847 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.102 19.650 -12.239 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.835 19.797 -12.457 1.00 64.32 H new ATOM 547 N GLU A 38 4.952 21.982 -13.143 1.00 4.13 N ATOM 548 CA GLU A 38 4.683 23.269 -13.773 1.00 53.53 C ATOM 549 C GLU A 38 4.743 24.399 -12.748 1.00 45.35 C ATOM 550 O GLU A 38 4.576 24.175 -11.549 1.00 50.04 O ATOM 551 CB GLU A 38 3.310 23.254 -14.449 1.00 5.33 C ATOM 552 CG GLU A 38 2.148 23.268 -13.470 1.00 62.52 C ATOM 553 CD GLU A 38 0.871 22.713 -14.072 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.440 23.226 -15.126 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.304 21.766 -13.489 1.00 42.11 O1- ATOM 0 H GLU A 38 4.539 21.870 -12.217 1.00 4.13 H new ATOM 0 HA GLU A 38 5.450 23.443 -14.527 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.229 24.119 -15.108 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.234 22.367 -15.077 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.413 22.684 -12.589 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.973 24.290 -13.134 1.00 62.52 H new ATOM 562 N CYS A 39 4.984 25.613 -13.230 1.00 32.53 N ATOM 563 CA CYS A 39 5.069 26.780 -12.359 1.00 61.25 C ATOM 564 C CYS A 39 3.700 27.431 -12.189 1.00 34.24 C ATOM 565 O CYS A 39 3.045 27.792 -13.167 1.00 51.12 O ATOM 566 CB CYS A 39 6.063 27.795 -12.925 1.00 4.32 C ATOM 567 SG CYS A 39 7.806 27.280 -12.797 1.00 13.33 S ATOM 0 H CYS A 39 5.124 25.815 -14.220 1.00 32.53 H new ATOM 0 HA CYS A 39 5.418 26.448 -11.381 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.825 27.975 -13.973 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.936 28.743 -12.402 1.00 4.32 H new ATOM 572 N LYS A 40 3.274 27.581 -10.938 1.00 74.44 N ATOM 573 CA LYS A 40 1.984 28.191 -10.639 1.00 0.41 C ATOM 574 C LYS A 40 2.160 29.447 -9.791 1.00 34.15 C ATOM 575 O LYS A 40 2.695 29.390 -8.684 1.00 54.44 O ATOM 576 CB LYS A 40 1.082 27.193 -9.907 1.00 33.12 C ATOM 577 CG LYS A 40 0.103 26.476 -10.821 1.00 31.42 C ATOM 578 CD LYS A 40 -0.225 25.085 -10.304 1.00 72.11 C ATOM 579 CE LYS A 40 -1.628 25.023 -9.724 1.00 60.31 C ATOM 580 NZ LYS A 40 -1.630 25.244 -8.251 1.00 41.34 N1+ ATOM 0 H LYS A 40 3.803 27.289 -10.117 1.00 74.44 H new ATOM 0 HA LYS A 40 1.516 28.472 -11.582 1.00 0.41 H new ATOM 0 HB2 LYS A 40 1.705 26.454 -9.404 1.00 33.12 H new ATOM 0 HB3 LYS A 40 0.524 27.720 -9.133 1.00 33.12 H new ATOM 0 HG2 LYS A 40 -0.814 27.060 -10.904 1.00 31.42 H new ATOM 0 HG3 LYS A 40 0.526 26.403 -11.823 1.00 31.42 H new ATOM 0 HD2 LYS A 40 -0.133 24.363 -11.116 1.00 72.11 H new ATOM 0 HD3 LYS A 40 0.498 24.800 -9.540 1.00 72.11 H new ATOM 0 HE2 LYS A 40 -2.253 25.775 -10.205 1.00 60.31 H new ATOM 0 HE3 LYS A 40 -2.070 24.052 -9.946 1.00 60.31 H new ATOM 0 HZ1 LYS A 40 -2.504 25.735 -7.975 1.00 41.34 H new ATOM 0 HZ2 LYS A 40 -1.579 24.327 -7.762 1.00 41.34 H new ATOM 0 HZ3 LYS A 40 -0.808 25.824 -7.986 1.00 41.34 H new ATOM 594 N TRP A 41 1.706 30.579 -10.318 1.00 11.14 N ATOM 595 CA TRP A 41 1.812 31.849 -9.609 1.00 64.02 C ATOM 596 C TRP A 41 0.692 31.998 -8.586 1.00 52.23 C ATOM 597 O TRP A 41 -0.430 32.370 -8.931 1.00 43.31 O ATOM 598 CB TRP A 41 1.775 33.014 -10.599 1.00 63.31 C ATOM 599 CG TRP A 41 2.548 34.212 -10.137 1.00 33.10 C ATOM 600 CD1 TRP A 41 3.789 34.216 -9.566 1.00 73.51 C ATOM 601 CD2 TRP A 41 2.132 35.580 -10.206 1.00 23.44 C ATOM 602 NE1 TRP A 41 4.168 35.504 -9.276 1.00 24.45 N ATOM 603 CE2 TRP A 41 3.170 36.360 -9.658 1.00 60.45 C ATOM 604 CE3 TRP A 41 0.984 36.222 -10.677 1.00 64.33 C ATOM 605 CZ2 TRP A 41 3.090 37.747 -9.571 1.00 62.14 C ATOM 606 CZ3 TRP A 41 0.906 37.599 -10.588 1.00 54.04 C ATOM 607 CH2 TRP A 41 1.955 38.349 -10.040 1.00 14.44 C ATOM 0 H TRP A 41 1.261 30.643 -11.234 1.00 11.14 H new ATOM 0 HA TRP A 41 2.765 31.862 -9.079 1.00 64.02 H new ATOM 0 HB2 TRP A 41 2.174 32.680 -11.557 1.00 63.31 H new ATOM 0 HB3 TRP A 41 0.738 33.303 -10.770 1.00 63.31 H new ATOM 0 HD1 TRP A 41 4.384 33.336 -9.371 1.00 73.51 H new ATOM 0 HE1 TRP A 41 5.051 35.779 -8.845 1.00 24.45 H new ATOM 0 HE3 TRP A 41 0.172 35.652 -11.103 1.00 64.33 H new ATOM 0 HZ2 TRP A 41 3.896 38.328 -9.148 1.00 62.14 H new ATOM 0 HZ3 TRP A 41 0.022 38.105 -10.947 1.00 54.04 H new ATOM 0 HH2 TRP A 41 1.866 39.424 -9.987 1.00 14.44 H new ATOM 618 N PHE A 42 1.002 31.704 -7.328 1.00 22.34 N ATOM 619 CA PHE A 42 0.019 31.805 -6.255 1.00 23.11 C ATOM 620 C PHE A 42 -0.109 33.246 -5.769 1.00 2.33 C ATOM 621 O PHE A 42 -1.199 33.700 -5.416 1.00 21.33 O ATOM 622 CB PHE A 42 0.411 30.895 -5.089 1.00 32.53 C ATOM 623 CG PHE A 42 -0.730 30.582 -4.164 1.00 33.22 C ATOM 624 CD1 PHE A 42 -1.943 30.138 -4.663 1.00 4.01 C ATOM 625 CD2 PHE A 42 -0.588 30.733 -2.793 1.00 64.42 C ATOM 626 CE1 PHE A 42 -2.995 29.850 -3.813 1.00 3.24 C ATOM 627 CE2 PHE A 42 -1.636 30.445 -1.939 1.00 3.15 C ATOM 628 CZ PHE A 42 -2.841 30.004 -2.450 1.00 12.43 C ATOM 0 H PHE A 42 1.926 31.394 -7.026 1.00 22.34 H new ATOM 0 HA PHE A 42 -0.946 31.485 -6.648 1.00 23.11 H new ATOM 0 HB2 PHE A 42 0.813 29.963 -5.485 1.00 32.53 H new ATOM 0 HB3 PHE A 42 1.210 31.371 -4.520 1.00 32.53 H new ATOM 0 HD1 PHE A 42 -2.069 30.015 -5.729 1.00 4.01 H new ATOM 0 HD2 PHE A 42 0.351 31.079 -2.388 1.00 64.42 H new ATOM 0 HE1 PHE A 42 -3.936 29.505 -4.215 1.00 3.24 H new ATOM 0 HE2 PHE A 42 -1.513 30.565 -0.873 1.00 3.15 H new ATOM 0 HZ PHE A 42 -3.661 29.780 -1.784 1.00 12.43 H new ATOM 638 N THR A 43 1.011 33.962 -5.753 1.00 0.40 N ATOM 639 CA THR A 43 1.025 35.349 -5.309 1.00 3.31 C ATOM 640 C THR A 43 2.248 36.085 -5.845 1.00 42.43 C ATOM 641 O THR A 43 3.021 35.536 -6.628 1.00 52.05 O ATOM 642 CB THR A 43 1.013 35.448 -3.772 1.00 20.14 C ATOM 643 OG1 THR A 43 0.725 36.791 -3.369 1.00 11.50 O ATOM 644 CG2 THR A 43 2.350 35.015 -3.192 1.00 0.54 C ATOM 0 H THR A 43 1.921 33.603 -6.043 1.00 0.40 H new ATOM 0 HA THR A 43 0.122 35.816 -5.702 1.00 3.31 H new ATOM 0 HB THR A 43 0.238 34.782 -3.393 1.00 20.14 H new ATOM 0 HG1 THR A 43 0.718 36.844 -2.390 1.00 11.50 H new ATOM 0 HG21 THR A 43 2.318 35.093 -2.105 1.00 0.54 H new ATOM 0 HG22 THR A 43 2.552 33.982 -3.475 1.00 0.54 H new ATOM 0 HG23 THR A 43 3.140 35.659 -3.579 1.00 0.54 H new ATOM 652 N SER A 44 2.417 37.333 -5.416 1.00 51.44 N ATOM 653 CA SER A 44 3.545 38.145 -5.855 1.00 64.51 C ATOM 654 C SER A 44 4.754 37.930 -4.951 1.00 75.51 C ATOM 655 O SER A 44 5.565 38.835 -4.754 1.00 22.43 O ATOM 656 CB SER A 44 3.160 39.626 -5.867 1.00 74.13 C ATOM 657 OG SER A 44 4.200 40.419 -6.411 1.00 61.13 O ATOM 0 H SER A 44 1.787 37.802 -4.765 1.00 51.44 H new ATOM 0 HA SER A 44 3.810 37.837 -6.866 1.00 64.51 H new ATOM 0 HB2 SER A 44 2.250 39.764 -6.451 1.00 74.13 H new ATOM 0 HB3 SER A 44 2.940 39.956 -4.852 1.00 74.13 H new ATOM 0 HG SER A 44 5.059 40.136 -6.033 1.00 61.13 H new ATOM 663 N SER A 45 4.869 36.724 -4.402 1.00 45.35 N ATOM 664 CA SER A 45 5.976 36.390 -3.514 1.00 0.01 C ATOM 665 C SER A 45 6.972 35.468 -4.213 1.00 34.51 C ATOM 666 O SER A 45 7.826 34.859 -3.570 1.00 23.41 O ATOM 667 CB SER A 45 5.454 35.724 -2.241 1.00 21.54 C ATOM 668 OG SER A 45 5.126 34.365 -2.474 1.00 11.45 O ATOM 0 H SER A 45 4.209 35.962 -4.557 1.00 45.35 H new ATOM 0 HA SER A 45 6.488 37.315 -3.247 1.00 0.01 H new ATOM 0 HB2 SER A 45 6.208 35.790 -1.457 1.00 21.54 H new ATOM 0 HB3 SER A 45 4.574 36.258 -1.882 1.00 21.54 H new ATOM 0 HG SER A 45 4.796 33.961 -1.644 1.00 11.45 H new ATOM 674 N GLY A 46 6.855 35.372 -5.534 1.00 44.41 N ATOM 675 CA GLY A 46 7.750 34.524 -6.298 1.00 53.01 C ATOM 676 C GLY A 46 7.066 33.271 -6.810 1.00 25.54 C ATOM 677 O GLY A 46 6.252 32.672 -6.110 1.00 14.43 O ATOM 0 H GLY A 46 6.156 35.867 -6.088 1.00 44.41 H new ATOM 0 HA2 GLY A 46 8.148 35.088 -7.142 1.00 53.01 H new ATOM 0 HA3 GLY A 46 8.599 34.242 -5.675 1.00 53.01 H new ATOM 681 N ASN A 47 7.397 32.877 -8.034 1.00 43.43 N ATOM 682 CA ASN A 47 6.807 31.689 -8.641 1.00 33.34 C ATOM 683 C ASN A 47 7.272 30.424 -7.923 1.00 12.33 C ATOM 684 O ASN A 47 8.403 30.351 -7.444 1.00 34.21 O ATOM 685 CB ASN A 47 7.174 31.611 -10.124 1.00 35.43 C ATOM 686 CG ASN A 47 8.649 31.868 -10.369 1.00 50.12 C ATOM 687 OD1 ASN A 47 9.510 31.224 -9.768 1.00 74.10 O ATOM 688 ND2 ASN A 47 8.946 32.812 -11.253 1.00 73.15 N ATOM 0 H ASN A 47 8.071 33.363 -8.626 1.00 43.43 H new ATOM 0 HA ASN A 47 5.724 31.763 -8.546 1.00 33.34 H new ATOM 0 HB2 ASN A 47 6.911 30.626 -10.509 1.00 35.43 H new ATOM 0 HB3 ASN A 47 6.584 32.339 -10.680 1.00 35.43 H new ATOM 0 HD21 ASN A 47 9.921 33.030 -11.459 1.00 73.15 H new ATOM 0 HD22 ASN A 47 8.199 33.320 -11.727 1.00 73.15 H new ATOM 695 N ALA A 48 6.390 29.433 -7.853 1.00 25.22 N ATOM 696 CA ALA A 48 6.710 28.171 -7.197 1.00 20.31 C ATOM 697 C ALA A 48 6.621 27.005 -8.177 1.00 62.03 C ATOM 698 O ALA A 48 6.029 27.125 -9.249 1.00 5.43 O ATOM 699 CB ALA A 48 5.782 27.941 -6.014 1.00 11.11 C ATOM 0 H ALA A 48 5.448 29.479 -8.242 1.00 25.22 H new ATOM 0 HA ALA A 48 7.736 28.229 -6.834 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.032 26.995 -5.534 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.898 28.754 -5.297 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.750 27.909 -6.362 1.00 11.11 H new ATOM 705 N CYS A 49 7.214 25.876 -7.801 1.00 64.13 N ATOM 706 CA CYS A 49 7.202 24.689 -8.646 1.00 15.45 C ATOM 707 C CYS A 49 6.171 23.680 -8.151 1.00 75.41 C ATOM 708 O CYS A 49 6.240 23.212 -7.015 1.00 63.42 O ATOM 709 CB CYS A 49 8.590 24.044 -8.674 1.00 71.42 C ATOM 710 SG CYS A 49 8.640 22.422 -9.503 1.00 55.34 S ATOM 0 H CYS A 49 7.709 25.759 -6.917 1.00 64.13 H new ATOM 0 HA CYS A 49 6.930 24.995 -9.656 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.282 24.719 -9.177 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.946 23.928 -7.650 1.00 71.42 H new ATOM 715 N TRP A 50 5.216 23.348 -9.013 1.00 1.42 N ATOM 716 CA TRP A 50 4.170 22.393 -8.665 1.00 74.15 C ATOM 717 C TRP A 50 4.527 20.992 -9.148 1.00 11.11 C ATOM 718 O TRP A 50 5.057 20.820 -10.246 1.00 1.23 O ATOM 719 CB TRP A 50 2.833 22.828 -9.266 1.00 4.25 C ATOM 720 CG TRP A 50 1.780 21.763 -9.207 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.589 20.748 -10.101 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.773 21.608 -8.201 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.524 19.973 -9.712 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.007 20.479 -8.548 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.446 22.313 -7.039 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.066 20.040 -7.777 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.619 21.877 -6.274 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.364 20.750 -6.644 1.00 20.44 C ATOM 0 H TRP A 50 5.145 23.726 -9.958 1.00 1.42 H new ATOM 0 HA TRP A 50 4.082 22.370 -7.579 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.476 23.712 -8.737 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.987 23.119 -10.305 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.188 20.580 -10.984 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.174 19.154 -10.209 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.015 23.182 -6.745 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.642 19.172 -8.062 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.882 22.415 -5.375 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.190 20.435 -6.024 1.00 20.44 H new ATOM 739 N CYS A 51 4.235 19.993 -8.322 1.00 52.11 N ATOM 740 CA CYS A 51 4.526 18.606 -8.665 1.00 24.11 C ATOM 741 C CYS A 51 3.264 17.753 -8.597 1.00 3.13 C ATOM 742 O CYS A 51 2.459 17.888 -7.675 1.00 42.43 O ATOM 743 CB CYS A 51 5.591 18.039 -7.724 1.00 64.12 C ATOM 744 SG CYS A 51 7.283 18.607 -8.086 1.00 12.42 S ATOM 0 H CYS A 51 3.797 20.118 -7.410 1.00 52.11 H new ATOM 0 HA CYS A 51 4.904 18.582 -9.687 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.339 18.314 -6.700 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.565 16.951 -7.778 1.00 64.12 H new ATOM 749 N VAL A 52 3.097 16.873 -9.578 1.00 54.44 N ATOM 750 CA VAL A 52 1.934 15.995 -9.630 1.00 1.41 C ATOM 751 C VAL A 52 2.258 14.618 -9.062 1.00 35.23 C ATOM 752 O VAL A 52 3.381 14.130 -9.191 1.00 32.43 O ATOM 753 CB VAL A 52 1.414 15.834 -11.071 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.528 15.352 -11.989 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.231 14.879 -11.108 1.00 52.22 C ATOM 0 H VAL A 52 3.753 16.749 -10.349 1.00 54.44 H new ATOM 0 HA VAL A 52 1.159 16.462 -9.023 1.00 1.41 H new ATOM 0 HB VAL A 52 1.076 16.807 -11.428 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.143 15.244 -13.003 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.342 16.077 -11.985 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.899 14.389 -11.637 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.123 14.778 -12.134 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.539 13.903 -10.732 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.572 15.271 -10.484 1.00 52.22 H new ATOM 765 N LYS A 53 1.268 13.995 -8.432 1.00 51.52 N ATOM 766 CA LYS A 53 1.445 12.672 -7.845 1.00 13.22 C ATOM 767 C LYS A 53 2.816 12.549 -7.186 1.00 64.34 C ATOM 768 O LYS A 53 3.494 11.530 -7.327 1.00 33.52 O ATOM 769 CB LYS A 53 1.283 11.590 -8.915 1.00 33.14 C ATOM 770 CG LYS A 53 2.345 11.645 -10.000 1.00 4.22 C ATOM 771 CD LYS A 53 2.483 10.309 -10.712 1.00 55.13 C ATOM 772 CE LYS A 53 3.825 9.657 -10.418 1.00 4.23 C ATOM 773 NZ LYS A 53 4.108 8.528 -11.348 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.333 14.386 -8.315 1.00 51.52 H new ATOM 0 HA LYS A 53 0.680 12.536 -7.081 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.314 10.611 -8.437 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.300 11.690 -9.375 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.088 12.419 -10.723 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.302 11.925 -9.560 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.678 9.644 -10.399 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.376 10.456 -11.787 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.616 10.402 -10.499 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.835 9.293 -9.391 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.866 7.935 -10.954 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.249 7.955 -11.470 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.407 8.904 -12.270 1.00 64.11 H new ATOM 787 N LEU A 54 3.217 13.592 -6.466 1.00 73.42 N ATOM 788 CA LEU A 54 4.507 13.599 -5.785 1.00 32.35 C ATOM 789 C LEU A 54 4.504 12.633 -4.603 1.00 41.42 C ATOM 790 O LEU A 54 3.580 12.611 -3.790 1.00 13.33 O ATOM 791 CB LEU A 54 4.841 15.012 -5.302 1.00 4.33 C ATOM 792 CG LEU A 54 6.329 15.346 -5.184 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.020 15.186 -6.530 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.518 16.757 -4.648 1.00 71.44 C ATOM 0 H LEU A 54 2.668 14.442 -6.339 1.00 73.42 H new ATOM 0 HA LEU A 54 5.268 13.274 -6.495 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.382 15.726 -5.985 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.377 15.160 -4.327 1.00 4.33 H new ATOM 0 HG LEU A 54 6.784 14.649 -4.481 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.078 15.428 -6.427 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.915 14.157 -6.873 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.563 15.859 -7.256 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.583 16.977 -4.571 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.048 17.470 -5.326 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.059 16.837 -3.663 1.00 71.44 H new ATOM 806 N PRO A 55 5.563 11.817 -4.505 1.00 2.22 N ATOM 807 CA PRO A 55 5.708 10.836 -3.424 1.00 52.23 C ATOM 808 C PRO A 55 5.965 11.495 -2.074 1.00 61.32 C ATOM 809 O PRO A 55 6.665 12.503 -1.986 1.00 73.55 O ATOM 810 CB PRO A 55 6.921 10.009 -3.857 1.00 12.32 C ATOM 811 CG PRO A 55 7.708 10.922 -4.734 1.00 4.22 C ATOM 812 CD PRO A 55 6.701 11.789 -5.438 1.00 52.32 C ATOM 0 HA PRO A 55 4.802 10.247 -3.283 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.506 9.684 -2.997 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.616 9.110 -4.393 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.401 11.526 -4.147 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.305 10.357 -5.450 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.092 12.789 -5.624 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.418 11.372 -6.405 1.00 52.32 H new ATOM 820 N LYS A 56 5.395 10.918 -1.022 1.00 71.02 N ATOM 821 CA LYS A 56 5.563 11.447 0.327 1.00 11.21 C ATOM 822 C LYS A 56 7.040 11.536 0.695 1.00 14.11 C ATOM 823 O LYS A 56 7.448 12.411 1.459 1.00 22.21 O ATOM 824 CB LYS A 56 4.826 10.566 1.339 1.00 30.52 C ATOM 825 CG LYS A 56 3.348 10.892 1.465 1.00 75.11 C ATOM 826 CD LYS A 56 2.564 9.715 2.022 1.00 40.13 C ATOM 827 CE LYS A 56 1.318 10.177 2.763 1.00 75.31 C ATOM 828 NZ LYS A 56 0.876 9.181 3.779 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.812 10.083 -1.077 1.00 71.02 H new ATOM 0 HA LYS A 56 5.139 12.451 0.353 1.00 11.21 H new ATOM 0 HB2 LYS A 56 4.936 9.522 1.047 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.298 10.675 2.315 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.219 11.757 2.116 1.00 75.11 H new ATOM 0 HG3 LYS A 56 2.950 11.166 0.488 1.00 75.11 H new ATOM 0 HD2 LYS A 56 2.279 9.048 1.208 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.198 9.140 2.697 1.00 40.13 H new ATOM 0 HE2 LYS A 56 1.519 11.130 3.252 1.00 75.31 H new ATOM 0 HE3 LYS A 56 0.513 10.349 2.048 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 -0.123 9.348 4.017 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.985 8.221 3.394 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.457 9.278 4.636 1.00 44.22 H new ATOM 842 N SER A 57 7.838 10.626 0.148 1.00 2.13 N ATOM 843 CA SER A 57 9.271 10.600 0.421 1.00 33.33 C ATOM 844 C SER A 57 9.896 11.970 0.174 1.00 62.13 C ATOM 845 O SER A 57 10.809 12.384 0.886 1.00 23.33 O ATOM 846 CB SER A 57 9.959 9.548 -0.451 1.00 1.10 C ATOM 847 OG SER A 57 9.475 8.248 -0.161 1.00 53.21 O ATOM 0 H SER A 57 7.517 9.896 -0.488 1.00 2.13 H new ATOM 0 HA SER A 57 9.411 10.340 1.470 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.789 9.776 -1.503 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.036 9.583 -0.287 1.00 1.10 H new ATOM 0 HG SER A 57 9.929 7.595 -0.733 1.00 53.21 H new ATOM 853 N GLU A 58 9.395 12.667 -0.842 1.00 1.11 N ATOM 854 CA GLU A 58 9.905 13.990 -1.183 1.00 12.11 C ATOM 855 C GLU A 58 9.349 15.049 -0.235 1.00 61.31 C ATOM 856 O GLU A 58 8.277 14.893 0.350 1.00 74.24 O ATOM 857 CB GLU A 58 9.543 14.342 -2.627 1.00 23.11 C ATOM 858 CG GLU A 58 10.210 13.447 -3.658 1.00 44.10 C ATOM 859 CD GLU A 58 11.712 13.642 -3.714 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.233 14.476 -2.946 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.369 12.958 -4.528 1.00 73.13 O1- ATOM 0 H GLU A 58 8.638 12.338 -1.442 1.00 1.11 H new ATOM 0 HA GLU A 58 10.990 13.971 -1.081 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.462 14.277 -2.748 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.824 15.377 -2.821 1.00 23.11 H new ATOM 0 HG2 GLU A 58 9.991 12.405 -3.425 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.784 13.650 -4.640 1.00 44.10 H new ATOM 868 N PRO A 59 10.094 16.153 -0.079 1.00 2.13 N ATOM 869 CA PRO A 59 9.697 17.259 0.797 1.00 51.42 C ATOM 870 C PRO A 59 8.499 18.028 0.252 1.00 2.41 C ATOM 871 O PRO A 59 8.176 17.933 -0.933 1.00 14.50 O ATOM 872 CB PRO A 59 10.939 18.154 0.824 1.00 51.43 C ATOM 873 CG PRO A 59 11.648 17.857 -0.452 1.00 64.20 C ATOM 874 CD PRO A 59 11.383 16.405 -0.745 1.00 62.41 C ATOM 0 HA PRO A 59 9.386 16.908 1.781 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.666 19.207 0.890 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.567 17.933 1.687 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.281 18.491 -1.259 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.717 18.047 -0.358 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.326 16.215 -1.817 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.172 15.765 -0.350 1.00 62.41 H new ATOM 882 N ILE A 60 7.844 18.789 1.122 1.00 53.33 N ATOM 883 CA ILE A 60 6.682 19.576 0.726 1.00 20.21 C ATOM 884 C ILE A 60 6.571 20.849 1.558 1.00 2.51 C ATOM 885 O ILE A 60 6.929 20.867 2.737 1.00 30.11 O ATOM 886 CB ILE A 60 5.379 18.766 0.869 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.288 18.148 2.266 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.307 17.686 -0.200 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.006 17.382 2.504 1.00 71.21 C ATOM 0 H ILE A 60 8.098 18.878 2.106 1.00 53.33 H new ATOM 0 HA ILE A 60 6.822 19.841 -0.322 1.00 20.21 H new ATOM 0 HB ILE A 60 4.533 19.440 0.735 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.135 17.478 2.414 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.373 18.939 3.011 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.381 17.122 -0.086 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.331 18.149 -1.187 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.157 17.012 -0.094 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.010 16.971 3.514 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.155 18.053 2.388 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.929 16.569 1.782 1.00 71.21 H new ATOM 901 N LYS A 61 6.069 21.911 0.939 1.00 32.50 N ATOM 902 CA LYS A 61 5.906 23.189 1.622 1.00 54.02 C ATOM 903 C LYS A 61 5.145 23.013 2.931 1.00 22.45 C ATOM 904 O LYS A 61 4.081 22.394 2.965 1.00 4.10 O ATOM 905 CB LYS A 61 5.168 24.182 0.721 1.00 71.21 C ATOM 906 CG LYS A 61 4.899 25.521 1.385 1.00 71.34 C ATOM 907 CD LYS A 61 6.190 26.212 1.793 1.00 5.13 C ATOM 908 CE LYS A 61 5.962 27.684 2.100 1.00 15.45 C ATOM 909 NZ LYS A 61 4.853 27.883 3.073 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.768 21.913 -0.035 1.00 32.50 H new ATOM 0 HA LYS A 61 6.898 23.580 1.848 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.755 24.345 -0.183 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.220 23.743 0.410 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.343 26.162 0.701 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.271 25.373 2.264 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.607 25.717 2.670 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.924 26.116 0.993 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.878 28.117 2.500 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.735 28.216 1.176 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.839 28.875 3.385 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.947 27.650 2.619 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 4.998 27.264 3.896 1.00 73.54 H new ATOM 923 N VAL A 62 5.695 23.562 4.010 1.00 2.00 N ATOM 924 CA VAL A 62 5.066 23.467 5.322 1.00 61.53 C ATOM 925 C VAL A 62 4.947 24.840 5.974 1.00 73.22 C ATOM 926 O VAL A 62 5.693 25.769 5.665 1.00 43.52 O ATOM 927 CB VAL A 62 5.858 22.534 6.257 1.00 74.52 C ATOM 928 CG1 VAL A 62 5.594 21.077 5.908 1.00 73.21 C ATOM 929 CG2 VAL A 62 7.345 22.847 6.188 1.00 54.44 C ATOM 0 H VAL A 62 6.575 24.077 4.001 1.00 2.00 H new ATOM 0 HA VAL A 62 4.069 23.054 5.167 1.00 61.53 H new ATOM 0 HB VAL A 62 5.522 22.704 7.280 1.00 74.52 H new ATOM 0 HG11 VAL A 62 6.162 20.433 6.579 1.00 73.21 H new ATOM 0 HG12 VAL A 62 4.530 20.864 6.015 1.00 73.21 H new ATOM 0 HG13 VAL A 62 5.900 20.888 4.879 1.00 73.21 H new ATOM 0 HG21 VAL A 62 7.889 22.178 6.855 1.00 54.44 H new ATOM 0 HG22 VAL A 62 7.699 22.708 5.167 1.00 54.44 H new ATOM 0 HG23 VAL A 62 7.514 23.880 6.493 1.00 54.44 H new ATOM 939 N PRO A 63 3.985 24.973 6.900 1.00 61.51 N ATOM 940 CA PRO A 63 3.744 26.229 7.615 1.00 21.53 C ATOM 941 C PRO A 63 4.866 26.563 8.593 1.00 73.24 C ATOM 942 O PRO A 63 5.163 25.788 9.500 1.00 41.53 O ATOM 943 CB PRO A 63 2.439 25.963 8.371 1.00 74.12 C ATOM 944 CG PRO A 63 2.394 24.484 8.538 1.00 15.31 C ATOM 945 CD PRO A 63 3.058 23.908 7.318 1.00 63.10 C ATOM 0 HA PRO A 63 3.694 27.081 6.937 1.00 21.53 H new ATOM 0 HB2 PRO A 63 2.429 26.471 9.335 1.00 74.12 H new ATOM 0 HB3 PRO A 63 1.576 26.325 7.812 1.00 74.12 H new ATOM 0 HG2 PRO A 63 2.914 24.178 9.446 1.00 15.31 H new ATOM 0 HG3 PRO A 63 1.366 24.132 8.625 1.00 15.31 H new ATOM 0 HD2 PRO A 63 3.586 22.982 7.547 1.00 63.10 H new ATOM 0 HD3 PRO A 63 2.333 23.677 6.537 1.00 63.10 H new ATOM 953 N GLY A 64 5.486 27.724 8.402 1.00 23.13 N ATOM 954 CA GLY A 64 6.568 28.140 9.274 1.00 11.10 C ATOM 955 C GLY A 64 7.160 29.474 8.868 1.00 34.11 C ATOM 956 O GLY A 64 6.494 30.507 8.942 1.00 32.33 O ATOM 0 H GLY A 64 5.258 28.384 7.658 1.00 23.13 H new ATOM 0 HA2 GLY A 64 6.200 28.206 10.298 1.00 11.10 H new ATOM 0 HA3 GLY A 64 7.350 27.381 9.265 1.00 11.10 H new ATOM 960 N LYS A 65 8.417 29.455 8.438 1.00 42.31 N ATOM 961 CA LYS A 65 9.101 30.672 8.017 1.00 23.03 C ATOM 962 C LYS A 65 10.361 30.342 7.223 1.00 62.50 C ATOM 963 O LYS A 65 11.312 29.770 7.756 1.00 5.15 O ATOM 964 CB LYS A 65 9.463 31.525 9.235 1.00 60.32 C ATOM 965 CG LYS A 65 8.446 32.612 9.541 1.00 40.14 C ATOM 966 CD LYS A 65 9.094 33.807 10.218 1.00 53.31 C ATOM 967 CE LYS A 65 9.634 34.799 9.200 1.00 23.22 C ATOM 968 NZ LYS A 65 10.349 35.931 9.852 1.00 71.43 N1+ ATOM 0 H LYS A 65 8.983 28.609 8.372 1.00 42.31 H new ATOM 0 HA LYS A 65 8.424 31.235 7.374 1.00 23.03 H new ATOM 0 HB2 LYS A 65 9.562 30.877 10.106 1.00 60.32 H new ATOM 0 HB3 LYS A 65 10.436 31.986 9.069 1.00 60.32 H new ATOM 0 HG2 LYS A 65 7.966 32.933 8.617 1.00 40.14 H new ATOM 0 HG3 LYS A 65 7.663 32.209 10.184 1.00 40.14 H new ATOM 0 HD2 LYS A 65 8.365 34.303 10.859 1.00 53.31 H new ATOM 0 HD3 LYS A 65 9.905 33.466 10.861 1.00 53.31 H new ATOM 0 HE2 LYS A 65 10.312 34.286 8.518 1.00 23.22 H new ATOM 0 HE3 LYS A 65 8.811 35.187 8.600 1.00 23.22 H new ATOM 0 HZ1 LYS A 65 10.702 36.584 9.124 1.00 71.43 H new ATOM 0 HZ2 LYS A 65 9.696 36.437 10.484 1.00 71.43 H new ATOM 0 HZ3 LYS A 65 11.150 35.564 10.404 1.00 71.43 H new ATOM 982 N CYS A 66 10.362 30.709 5.945 1.00 13.03 N ATOM 983 CA CYS A 66 11.505 30.453 5.077 1.00 2.42 C ATOM 984 C CYS A 66 12.714 31.275 5.513 1.00 75.11 C ATOM 985 O CYS A 66 12.591 32.457 5.836 1.00 61.03 O ATOM 986 CB CYS A 66 11.151 30.777 3.625 1.00 55.55 C ATOM 987 SG CYS A 66 12.566 30.702 2.480 1.00 51.12 S ATOM 0 H CYS A 66 9.584 31.185 5.488 1.00 13.03 H new ATOM 0 HA CYS A 66 11.760 29.396 5.155 1.00 2.42 H new ATOM 0 HB2 CYS A 66 10.385 30.080 3.285 1.00 55.55 H new ATOM 0 HB3 CYS A 66 10.715 31.775 3.583 1.00 55.55 H new ATOM 992 N HIS A 67 13.883 30.641 5.520 1.00 0.03 N ATOM 993 CA HIS A 67 15.115 31.314 5.915 1.00 61.43 C ATOM 994 C HIS A 67 15.581 32.277 4.827 1.00 44.01 C ATOM 995 O HIS A 67 16.293 31.885 3.902 1.00 74.20 O ATOM 996 CB HIS A 67 16.210 30.288 6.208 1.00 61.53 C ATOM 997 CG HIS A 67 16.168 29.748 7.604 1.00 41.11 C ATOM 998 ND1 HIS A 67 16.886 30.298 8.645 1.00 2.41 N ATOM 999 CD2 HIS A 67 15.486 28.704 8.130 1.00 62.21 C ATOM 1000 CE1 HIS A 67 16.649 29.614 9.749 1.00 4.43 C ATOM 1001 NE2 HIS A 67 15.803 28.641 9.464 1.00 3.04 N ATOM 0 H HIS A 67 14.002 29.663 5.257 1.00 0.03 H new ATOM 0 HA HIS A 67 14.913 31.887 6.820 1.00 61.43 H new ATOM 0 HB2 HIS A 67 16.118 29.461 5.504 1.00 61.53 H new ATOM 0 HB3 HIS A 67 17.183 30.748 6.034 1.00 61.53 H new ATOM 0 HD2 HIS A 67 14.817 28.043 7.599 1.00 62.21 H new ATOM 0 HE1 HIS A 67 17.075 29.816 10.721 1.00 4.43 H new ATOM 0 HE2 HIS A 67 15.444 27.954 10.127 1.00 3.04 H new TER 1009 HIS A 67