USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 TYR OH : rot 165:sc= -0.065 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.41! C(o=-3.5!,f=-3.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.11 K(o=-3.1,f=-16!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.315 X(o=-0.32,f=-0.027) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.523 X(o=-0.52,f=-0.06) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.792 K(o=-0.79,f=-0.13) USER MOD Single : A 31 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0858) USER MOD Single : A 36 SER OG : rot -35:sc= 0.14 USER MOD Single : A 53 LYS NZ :NH3+ -142:sc= -0.494 (180deg=-2.45!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 0.914 8.388 -3.578 1.00 5.35 N ATOM 39 CA VAL A 4 1.375 9.718 -3.956 1.00 45.52 C ATOM 40 C VAL A 4 0.238 10.732 -3.896 1.00 52.14 C ATOM 41 O VAL A 4 -0.924 10.367 -3.715 1.00 72.32 O ATOM 42 CB VAL A 4 1.976 9.722 -5.374 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.331 9.030 -5.381 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.025 9.057 -6.357 1.00 74.25 C ATOM 0 HA VAL A 4 2.148 10.000 -3.241 1.00 45.52 H new ATOM 0 HB VAL A 4 2.120 10.756 -5.686 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.741 9.042 -6.391 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.010 9.553 -4.708 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.214 7.998 -5.049 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.466 9.069 -7.354 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.847 8.026 -6.051 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.079 9.599 -6.372 1.00 74.25 H new ATOM 54 N ARG A 5 0.580 12.007 -4.049 1.00 24.13 N ATOM 55 CA ARG A 5 -0.412 13.074 -4.012 1.00 15.21 C ATOM 56 C ARG A 5 0.137 14.349 -4.646 1.00 32.42 C ATOM 57 O ARG A 5 1.349 14.520 -4.771 1.00 12.31 O ATOM 58 CB ARG A 5 -0.839 13.353 -2.568 1.00 13.41 C ATOM 59 CG ARG A 5 0.102 14.288 -1.825 1.00 5.20 C ATOM 60 CD ARG A 5 1.514 13.727 -1.766 1.00 11.11 C ATOM 61 NE ARG A 5 2.223 14.154 -0.562 1.00 23.40 N ATOM 62 CZ ARG A 5 3.546 14.152 -0.449 1.00 63.22 C ATOM 63 NH1 ARG A 5 4.301 13.747 -1.462 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 4.118 14.556 0.678 1.00 4.23 N ATOM 0 H ARG A 5 1.537 12.326 -4.200 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.280 12.748 -4.585 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.840 13.785 -2.571 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.901 12.409 -2.027 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.116 15.260 -2.319 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.269 14.450 -0.813 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.473 12.638 -1.796 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.069 14.049 -2.647 1.00 11.11 H new ATOM 0 HE ARG A 5 1.672 14.471 0.235 1.00 23.40 H new ATOM 0 HH11 ARG A 5 3.865 13.436 -2.330 1.00 24.44 H new ATOM 0 HH12 ARG A 5 5.317 13.747 -1.372 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.541 14.869 1.459 1.00 4.23 H new ATOM 0 HH22 ARG A 5 5.134 14.554 0.763 1.00 4.23 H new ATOM 78 N ASP A 6 -0.764 15.240 -5.045 1.00 51.41 N ATOM 79 CA ASP A 6 -0.371 16.499 -5.666 1.00 61.20 C ATOM 80 C ASP A 6 -0.219 17.598 -4.619 1.00 34.20 C ATOM 81 O ASP A 6 -1.203 18.064 -4.047 1.00 22.31 O ATOM 82 CB ASP A 6 -1.401 16.918 -6.716 1.00 32.32 C ATOM 83 CG ASP A 6 -1.973 15.734 -7.472 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.082 15.284 -7.118 1.00 1.10 O ATOM 85 OD2 ASP A 6 -1.309 15.257 -8.417 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.772 15.113 -4.949 1.00 51.41 H new ATOM 0 HA ASP A 6 0.593 16.350 -6.153 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -2.212 17.460 -6.229 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -0.936 17.606 -7.422 1.00 32.32 H new ATOM 90 N ALA A 7 1.022 18.004 -4.372 1.00 44.54 N ATOM 91 CA ALA A 7 1.303 19.049 -3.394 1.00 31.34 C ATOM 92 C ALA A 7 2.472 19.920 -3.842 1.00 23.34 C ATOM 93 O ALA A 7 3.270 19.518 -4.688 1.00 10.40 O ATOM 94 CB ALA A 7 1.592 18.433 -2.033 1.00 73.55 C ATOM 0 H ALA A 7 1.848 17.626 -4.835 1.00 44.54 H new ATOM 0 HA ALA A 7 0.421 19.684 -3.313 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.800 19.224 -1.312 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.726 17.859 -1.702 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.457 17.774 -2.108 1.00 73.55 H new ATOM 100 N TYR A 8 2.565 21.114 -3.270 1.00 72.00 N ATOM 101 CA TYR A 8 3.635 22.044 -3.612 1.00 3.53 C ATOM 102 C TYR A 8 4.970 21.573 -3.042 1.00 63.13 C ATOM 103 O TYR A 8 5.168 21.558 -1.827 1.00 53.40 O ATOM 104 CB TYR A 8 3.310 23.444 -3.089 1.00 74.04 C ATOM 105 CG TYR A 8 2.555 24.301 -4.079 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.199 24.555 -3.915 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.197 24.855 -5.179 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.504 25.336 -4.818 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.511 25.639 -6.087 1.00 31.13 C ATOM 110 CZ TYR A 8 1.165 25.877 -5.902 1.00 21.21 C ATOM 111 OH TYR A 8 0.477 26.656 -6.804 1.00 41.15 O ATOM 0 H TYR A 8 1.913 21.462 -2.567 1.00 72.00 H new ATOM 0 HA TYR A 8 3.717 22.079 -4.698 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.721 23.354 -2.176 1.00 74.04 H new ATOM 0 HB3 TYR A 8 4.239 23.947 -2.820 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.679 24.135 -3.067 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.251 24.670 -5.327 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.550 25.522 -4.677 1.00 43.24 H new ATOM 0 HE2 TYR A 8 3.026 26.063 -6.937 1.00 31.13 H new ATOM 0 HH TYR A 8 1.088 26.960 -7.507 1.00 41.15 H new ATOM 121 N ILE A 9 5.882 21.190 -3.929 1.00 23.20 N ATOM 122 CA ILE A 9 7.199 20.721 -3.516 1.00 33.42 C ATOM 123 C ILE A 9 8.031 21.859 -2.934 1.00 11.44 C ATOM 124 O ILE A 9 7.889 23.014 -3.336 1.00 25.41 O ATOM 125 CB ILE A 9 7.966 20.089 -4.693 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.177 19.307 -4.179 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.402 21.163 -5.679 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.978 18.643 -5.277 1.00 31.21 C ATOM 0 H ILE A 9 5.733 21.195 -4.938 1.00 23.20 H new ATOM 0 HA ILE A 9 7.038 19.963 -2.749 1.00 33.42 H new ATOM 0 HB ILE A 9 7.302 19.396 -5.210 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.827 19.983 -3.624 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.836 18.545 -3.477 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.943 20.701 -6.505 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.524 21.681 -6.065 1.00 65.13 H new ATOM 0 HG23 ILE A 9 9.052 21.878 -5.175 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.820 18.107 -4.840 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.343 17.941 -5.817 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.349 19.401 -5.966 1.00 31.21 H new ATOM 140 N ALA A 10 8.900 21.524 -1.986 1.00 23.32 N ATOM 141 CA ALA A 10 9.758 22.517 -1.351 1.00 32.12 C ATOM 142 C ALA A 10 11.072 21.893 -0.892 1.00 53.24 C ATOM 143 O ALA A 10 11.081 20.831 -0.271 1.00 73.00 O ATOM 144 CB ALA A 10 9.038 23.162 -0.176 1.00 34.32 C ATOM 0 H ALA A 10 9.028 20.573 -1.641 1.00 23.32 H new ATOM 0 HA ALA A 10 9.989 23.287 -2.087 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.690 23.901 0.289 1.00 34.32 H new ATOM 0 HB2 ALA A 10 8.130 23.650 -0.529 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.777 22.397 0.555 1.00 34.32 H new ATOM 150 N GLN A 11 12.179 22.561 -1.202 1.00 45.11 N ATOM 151 CA GLN A 11 13.498 22.070 -0.820 1.00 42.22 C ATOM 152 C GLN A 11 13.530 21.684 0.655 1.00 4.13 C ATOM 153 O GLN A 11 12.707 22.128 1.456 1.00 10.31 O ATOM 154 CB GLN A 11 14.562 23.132 -1.105 1.00 62.51 C ATOM 155 CG GLN A 11 14.112 24.547 -0.780 1.00 14.52 C ATOM 156 CD GLN A 11 13.718 25.332 -2.016 1.00 21.55 C ATOM 157 OE1 GLN A 11 12.745 25.001 -2.693 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.475 26.382 -2.316 1.00 51.20 N ATOM 0 H GLN A 11 12.189 23.442 -1.716 1.00 45.11 H new ATOM 0 HA GLN A 11 13.713 21.181 -1.413 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.457 22.902 -0.526 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.841 23.081 -2.157 1.00 62.51 H new ATOM 0 HG2 GLN A 11 13.265 24.507 -0.095 1.00 14.52 H new ATOM 0 HG3 GLN A 11 14.916 25.070 -0.263 1.00 14.52 H new ATOM 0 HE21 GLN A 11 15.273 26.621 -1.727 1.00 51.20 H new ATOM 0 HE22 GLN A 11 14.258 26.949 -3.135 1.00 51.20 H new ATOM 167 N PRO A 12 14.502 20.837 1.023 1.00 25.12 N ATOM 168 CA PRO A 12 14.665 20.372 2.404 1.00 33.44 C ATOM 169 C PRO A 12 15.142 21.480 3.337 1.00 51.53 C ATOM 170 O PRO A 12 15.190 21.303 4.554 1.00 15.13 O ATOM 171 CB PRO A 12 15.728 19.277 2.287 1.00 64.03 C ATOM 172 CG PRO A 12 16.502 19.629 1.063 1.00 75.42 C ATOM 173 CD PRO A 12 15.517 20.268 0.122 1.00 64.31 C ATOM 0 HA PRO A 12 13.723 20.027 2.831 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.370 19.253 3.168 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.272 18.291 2.197 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.317 20.313 1.299 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.950 18.742 0.616 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.987 21.038 -0.490 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.083 19.538 -0.562 1.00 64.31 H new ATOM 181 N HIS A 13 15.493 22.624 2.758 1.00 20.30 N ATOM 182 CA HIS A 13 15.966 23.762 3.538 1.00 41.11 C ATOM 183 C HIS A 13 14.818 24.714 3.859 1.00 63.24 C ATOM 184 O HIS A 13 15.013 25.924 3.963 1.00 43.00 O ATOM 185 CB HIS A 13 17.065 24.506 2.779 1.00 74.54 C ATOM 186 CG HIS A 13 18.388 23.805 2.802 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.009 23.333 1.664 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.210 23.499 3.832 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.155 22.766 1.994 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.301 22.852 3.304 1.00 72.22 N ATOM 0 H HIS A 13 15.459 22.787 1.752 1.00 20.30 H new ATOM 0 HA HIS A 13 16.375 23.385 4.475 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.753 24.641 1.744 1.00 74.54 H new ATOM 0 HB3 HIS A 13 17.183 25.501 3.209 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.040 23.722 4.875 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.854 22.309 1.309 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.095 22.496 3.837 1.00 72.22 H new ATOM 198 N ASN A 14 13.621 24.159 4.014 1.00 44.24 N ATOM 199 CA ASN A 14 12.441 24.961 4.321 1.00 10.33 C ATOM 200 C ASN A 14 12.331 26.153 3.376 1.00 72.31 C ATOM 201 O ASN A 14 12.593 27.292 3.763 1.00 70.12 O ATOM 202 CB ASN A 14 12.494 25.447 5.771 1.00 64.32 C ATOM 203 CG ASN A 14 11.139 25.908 6.275 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.006 27.007 6.814 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.127 25.067 6.103 1.00 73.01 N ATOM 0 H ASN A 14 13.442 23.158 3.932 1.00 44.24 H new ATOM 0 HA ASN A 14 11.560 24.333 4.187 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.861 24.642 6.408 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.207 26.268 5.851 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.192 25.321 6.423 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.284 24.166 5.651 1.00 73.01 H new ATOM 212 N CYS A 15 11.940 25.883 2.135 1.00 23.22 N ATOM 213 CA CYS A 15 11.795 26.932 1.134 1.00 52.52 C ATOM 214 C CYS A 15 11.081 26.404 -0.107 1.00 64.23 C ATOM 215 O CYS A 15 11.091 25.203 -0.379 1.00 41.43 O ATOM 216 CB CYS A 15 13.166 27.490 0.747 1.00 4.23 C ATOM 217 SG CYS A 15 13.191 29.295 0.498 1.00 14.13 S ATOM 0 H CYS A 15 11.718 24.946 1.799 1.00 23.22 H new ATOM 0 HA CYS A 15 11.193 27.731 1.566 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.884 27.231 1.525 1.00 4.23 H new ATOM 0 HB3 CYS A 15 13.499 27.003 -0.169 1.00 4.23 H new ATOM 0 HG CYS A 15 14.393 29.672 0.176 1.00 14.13 H new ATOM 222 N VAL A 16 10.462 27.310 -0.858 1.00 5.22 N ATOM 223 CA VAL A 16 9.743 26.936 -2.070 1.00 34.21 C ATOM 224 C VAL A 16 10.695 26.806 -3.254 1.00 23.20 C ATOM 225 O VAL A 16 11.593 27.628 -3.436 1.00 3.23 O ATOM 226 CB VAL A 16 8.651 27.966 -2.415 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.546 27.942 -1.371 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.251 29.359 -2.537 1.00 65.42 C ATOM 0 H VAL A 16 10.444 28.308 -0.648 1.00 5.22 H new ATOM 0 HA VAL A 16 9.274 25.971 -1.876 1.00 34.21 H new ATOM 0 HB VAL A 16 8.215 27.698 -3.377 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.783 28.676 -1.631 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.098 26.949 -1.339 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.964 28.184 -0.394 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.465 30.074 -2.781 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.715 29.639 -1.592 1.00 65.42 H new ATOM 0 HG23 VAL A 16 10.003 29.363 -3.326 1.00 65.42 H new ATOM 238 N TYR A 17 10.492 25.767 -4.057 1.00 10.42 N ATOM 239 CA TYR A 17 11.334 25.527 -5.224 1.00 71.41 C ATOM 240 C TYR A 17 11.162 26.637 -6.257 1.00 4.35 C ATOM 241 O TYR A 17 10.218 26.626 -7.046 1.00 21.23 O ATOM 242 CB TYR A 17 10.996 24.174 -5.853 1.00 51.22 C ATOM 243 CG TYR A 17 11.972 23.077 -5.488 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.176 22.938 -6.169 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.690 22.181 -4.464 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.069 21.937 -5.839 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.579 21.178 -4.128 1.00 33.02 C ATOM 248 CZ TYR A 17 13.767 21.061 -4.819 1.00 74.11 C ATOM 249 OH TYR A 17 14.654 20.062 -4.488 1.00 13.03 O ATOM 0 H TYR A 17 9.752 25.078 -3.922 1.00 10.42 H new ATOM 0 HA TYR A 17 12.373 25.518 -4.895 1.00 71.41 H new ATOM 0 HB2 TYR A 17 9.995 23.877 -5.541 1.00 51.22 H new ATOM 0 HB3 TYR A 17 10.973 24.282 -6.937 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.417 23.623 -6.968 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.760 22.270 -3.922 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.000 21.841 -6.378 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.345 20.490 -3.329 1.00 33.02 H new ATOM 0 HH TYR A 17 14.414 19.688 -3.614 1.00 13.03 H new ATOM 259 N HIS A 18 12.084 27.595 -6.246 1.00 2.15 N ATOM 260 CA HIS A 18 12.037 28.713 -7.181 1.00 25.13 C ATOM 261 C HIS A 18 12.454 28.267 -8.580 1.00 34.34 C ATOM 262 O HIS A 18 13.626 27.984 -8.829 1.00 5.11 O ATOM 263 CB HIS A 18 12.944 29.846 -6.702 1.00 63.44 C ATOM 264 CG HIS A 18 13.014 31.000 -7.653 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.353 32.192 -7.439 1.00 31.11 N ATOM 266 CD2 HIS A 18 13.672 31.143 -8.826 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.601 33.017 -8.442 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.400 32.404 -9.296 1.00 54.14 N ATOM 0 H HIS A 18 12.873 27.619 -5.600 1.00 2.15 H new ATOM 0 HA HIS A 18 11.010 29.076 -7.225 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.586 30.203 -5.736 1.00 63.44 H new ATOM 0 HB3 HIS A 18 13.949 29.454 -6.545 1.00 63.44 H new ATOM 0 HD2 HIS A 18 14.296 30.402 -9.304 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.216 34.021 -8.545 1.00 22.43 H new ATOM 0 HE2 HIS A 18 13.757 32.803 -10.164 1.00 54.14 H new ATOM 276 N CYS A 19 11.487 28.208 -9.490 1.00 2.52 N ATOM 277 CA CYS A 19 11.753 27.797 -10.862 1.00 24.10 C ATOM 278 C CYS A 19 11.701 28.993 -11.808 1.00 23.20 C ATOM 279 O CYS A 19 10.863 29.882 -11.658 1.00 71.55 O ATOM 280 CB CYS A 19 10.741 26.738 -11.305 1.00 20.25 C ATOM 281 SG CYS A 19 9.005 27.279 -11.198 1.00 31.33 S ATOM 0 H CYS A 19 10.512 28.440 -9.301 1.00 2.52 H new ATOM 0 HA CYS A 19 12.755 27.370 -10.899 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.958 26.451 -12.334 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.871 25.847 -10.691 1.00 20.25 H new ATOM 286 N PHE A 20 12.603 29.008 -12.785 1.00 1.22 N ATOM 287 CA PHE A 20 12.661 30.094 -13.756 1.00 62.03 C ATOM 288 C PHE A 20 11.509 29.997 -14.751 1.00 32.04 C ATOM 289 O PHE A 20 10.943 31.009 -15.163 1.00 51.42 O ATOM 290 CB PHE A 20 13.997 30.070 -14.501 1.00 3.44 C ATOM 291 CG PHE A 20 14.331 31.370 -15.174 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.648 31.406 -16.523 1.00 33.41 C ATOM 293 CD2 PHE A 20 14.330 32.556 -14.458 1.00 62.53 C ATOM 294 CE1 PHE A 20 14.956 32.601 -17.146 1.00 64.35 C ATOM 295 CE2 PHE A 20 14.637 33.755 -15.076 1.00 62.42 C ATOM 296 CZ PHE A 20 14.951 33.776 -16.421 1.00 23.52 C ATOM 0 H PHE A 20 13.304 28.280 -12.925 1.00 1.22 H new ATOM 0 HA PHE A 20 12.572 31.036 -13.215 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.791 29.819 -13.798 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.972 29.278 -15.250 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.654 30.489 -17.094 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.087 32.544 -13.406 1.00 62.53 H new ATOM 0 HE1 PHE A 20 15.200 32.615 -18.198 1.00 64.35 H new ATOM 0 HE2 PHE A 20 14.631 34.673 -14.508 1.00 62.42 H new ATOM 0 HZ PHE A 20 15.192 34.711 -16.905 1.00 23.52 H new ATOM 306 N ARG A 21 11.166 28.770 -15.132 1.00 72.23 N ATOM 307 CA ARG A 21 10.084 28.539 -16.081 1.00 64.43 C ATOM 308 C ARG A 21 9.459 27.163 -15.868 1.00 41.34 C ATOM 309 O ARG A 21 10.026 26.314 -15.181 1.00 12.13 O ATOM 310 CB ARG A 21 10.599 28.662 -17.516 1.00 13.25 C ATOM 311 CG ARG A 21 11.779 27.754 -17.819 1.00 71.02 C ATOM 312 CD ARG A 21 12.073 27.702 -19.310 1.00 12.14 C ATOM 313 NE ARG A 21 13.305 26.975 -19.600 1.00 75.33 N ATOM 314 CZ ARG A 21 13.837 26.884 -20.814 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.247 27.472 -21.846 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.962 26.205 -20.998 1.00 72.12 N ATOM 0 H ARG A 21 11.622 27.921 -14.798 1.00 72.23 H new ATOM 0 HA ARG A 21 9.319 29.297 -15.912 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.787 28.431 -18.206 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.890 29.696 -17.701 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.660 28.110 -17.285 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.570 26.749 -17.453 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.240 27.225 -19.827 1.00 12.14 H new ATOM 0 HD3 ARG A 21 12.151 28.717 -19.700 1.00 12.14 H new ATOM 0 HE ARG A 21 13.784 26.511 -18.828 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.383 27.996 -21.709 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.658 27.400 -22.777 1.00 53.34 H new ATOM 0 HH21 ARG A 21 15.420 25.752 -20.207 1.00 72.12 H new ATOM 0 HH22 ARG A 21 15.369 26.136 -21.931 1.00 72.12 H new ATOM 330 N ASP A 22 8.291 26.952 -16.464 1.00 32.34 N ATOM 331 CA ASP A 22 7.591 25.678 -16.341 1.00 53.30 C ATOM 332 C ASP A 22 8.508 24.515 -16.706 1.00 14.34 C ATOM 333 O ASP A 22 8.435 23.443 -16.106 1.00 45.40 O ATOM 334 CB ASP A 22 6.350 25.666 -17.236 1.00 24.22 C ATOM 335 CG ASP A 22 5.173 26.382 -16.604 1.00 74.52 C ATOM 336 OD1 ASP A 22 5.276 27.605 -16.374 1.00 72.24 O ATOM 337 OD2 ASP A 22 4.148 25.720 -16.341 1.00 53.43 O1- ATOM 0 H ASP A 22 7.809 27.645 -17.036 1.00 32.34 H new ATOM 0 HA ASP A 22 7.282 25.560 -15.302 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.589 26.137 -18.189 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.071 24.635 -17.451 1.00 24.22 H new ATOM 342 N SER A 23 9.370 24.735 -17.693 1.00 23.20 N ATOM 343 CA SER A 23 10.298 23.705 -18.141 1.00 72.40 C ATOM 344 C SER A 23 11.219 23.271 -17.004 1.00 44.53 C ATOM 345 O SER A 23 11.575 22.097 -16.893 1.00 32.24 O ATOM 346 CB SER A 23 11.131 24.215 -19.319 1.00 11.41 C ATOM 347 OG SER A 23 11.821 23.153 -19.955 1.00 23.33 O ATOM 0 H SER A 23 9.445 25.618 -18.198 1.00 23.20 H new ATOM 0 HA SER A 23 9.715 22.842 -18.464 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.481 24.713 -20.039 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.846 24.958 -18.967 1.00 11.41 H new ATOM 0 HG SER A 23 12.344 23.506 -20.705 1.00 23.33 H new ATOM 353 N TYR A 24 11.598 24.225 -16.163 1.00 12.22 N ATOM 354 CA TYR A 24 12.479 23.943 -15.035 1.00 20.13 C ATOM 355 C TYR A 24 11.803 23.007 -14.037 1.00 30.23 C ATOM 356 O TYR A 24 12.307 21.921 -13.747 1.00 61.42 O ATOM 357 CB TYR A 24 12.882 25.244 -14.339 1.00 13.24 C ATOM 358 CG TYR A 24 13.994 25.070 -13.328 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.756 24.464 -12.101 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.283 25.514 -13.601 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.769 24.304 -11.176 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.302 25.356 -12.682 1.00 2.14 C ATOM 363 CZ TYR A 24 16.040 24.751 -11.471 1.00 35.33 C ATOM 364 OH TYR A 24 17.052 24.594 -10.552 1.00 25.32 O ATOM 0 H TYR A 24 11.310 25.200 -16.240 1.00 12.22 H new ATOM 0 HA TYR A 24 13.373 23.451 -15.418 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.196 25.967 -15.092 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.010 25.664 -13.839 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.762 24.112 -11.866 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.491 25.990 -14.548 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.567 23.831 -10.226 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.298 25.704 -12.911 1.00 2.14 H new ATOM 0 HH TYR A 24 17.884 24.961 -10.916 1.00 25.32 H new ATOM 374 N CYS A 25 10.659 23.435 -13.515 1.00 2.20 N ATOM 375 CA CYS A 25 9.913 22.638 -12.550 1.00 1.24 C ATOM 376 C CYS A 25 9.457 21.320 -13.170 1.00 44.44 C ATOM 377 O CYS A 25 9.400 20.293 -12.496 1.00 64.14 O ATOM 378 CB CYS A 25 8.701 23.420 -12.040 1.00 55.10 C ATOM 379 SG CYS A 25 7.582 22.449 -10.981 1.00 3.34 S ATOM 0 H CYS A 25 10.228 24.331 -13.745 1.00 2.20 H new ATOM 0 HA CYS A 25 10.573 22.416 -11.712 1.00 1.24 H new ATOM 0 HB2 CYS A 25 9.051 24.288 -11.481 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.139 23.797 -12.895 1.00 55.10 H new ATOM 384 N ASN A 26 9.136 21.358 -14.459 1.00 22.11 N ATOM 385 CA ASN A 26 8.685 20.168 -15.170 1.00 51.12 C ATOM 386 C ASN A 26 9.710 19.043 -15.054 1.00 34.54 C ATOM 387 O ASN A 26 9.400 17.955 -14.569 1.00 70.34 O ATOM 388 CB ASN A 26 8.433 20.493 -16.644 1.00 71.33 C ATOM 389 CG ASN A 26 7.935 19.291 -17.424 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.738 19.153 -17.675 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.855 18.417 -17.814 1.00 31.15 N ATOM 0 H ASN A 26 9.180 22.200 -15.032 1.00 22.11 H new ATOM 0 HA ASN A 26 7.753 19.835 -14.714 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.702 21.298 -16.716 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.355 20.859 -17.095 1.00 71.33 H new ATOM 0 HD21 ASN A 26 8.581 17.590 -18.345 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.836 18.572 -17.583 1.00 31.15 H new ATOM 398 N ASP A 27 10.931 19.316 -15.500 1.00 73.45 N ATOM 399 CA ASP A 27 12.003 18.329 -15.445 1.00 23.42 C ATOM 400 C ASP A 27 12.493 18.139 -14.013 1.00 71.33 C ATOM 401 O ASP A 27 12.848 17.031 -13.609 1.00 41.22 O ATOM 402 CB ASP A 27 13.166 18.756 -16.342 1.00 52.13 C ATOM 403 CG ASP A 27 13.771 17.591 -17.099 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.015 16.672 -17.477 1.00 74.13 O ATOM 405 OD2 ASP A 27 15.001 17.600 -17.314 1.00 31.31 O1- ATOM 0 H ASP A 27 11.203 20.212 -15.904 1.00 73.45 H new ATOM 0 HA ASP A 27 11.607 17.379 -15.804 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.817 19.505 -17.053 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.936 19.229 -15.733 1.00 52.13 H new ATOM 410 N LEU A 28 12.511 19.226 -13.250 1.00 23.52 N ATOM 411 CA LEU A 28 12.958 19.179 -11.862 1.00 55.10 C ATOM 412 C LEU A 28 12.139 18.174 -11.059 1.00 23.14 C ATOM 413 O LEU A 28 12.658 17.514 -10.158 1.00 42.44 O ATOM 414 CB LEU A 28 12.851 20.566 -11.224 1.00 32.10 C ATOM 415 CG LEU A 28 12.800 20.600 -9.697 1.00 52.54 C ATOM 416 CD1 LEU A 28 14.023 19.915 -9.106 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.697 22.034 -9.199 1.00 72.21 C ATOM 0 H LEU A 28 12.221 20.151 -13.569 1.00 23.52 H new ATOM 0 HA LEU A 28 14.000 18.860 -11.853 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.703 21.162 -11.552 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.955 21.053 -11.608 1.00 32.10 H new ATOM 0 HG LEU A 28 11.913 20.058 -9.370 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.969 19.949 -8.018 1.00 54.24 H new ATOM 0 HD12 LEU A 28 14.053 18.876 -9.435 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.925 20.428 -9.441 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.662 22.039 -8.110 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.565 22.600 -9.537 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.790 22.492 -9.594 1.00 72.21 H new ATOM 429 N CYS A 29 10.858 18.060 -11.394 1.00 51.22 N ATOM 430 CA CYS A 29 9.967 17.133 -10.706 1.00 63.43 C ATOM 431 C CYS A 29 10.289 15.690 -11.081 1.00 20.21 C ATOM 432 O CYS A 29 10.200 14.787 -10.248 1.00 33.23 O ATOM 433 CB CYS A 29 8.509 17.448 -11.047 1.00 20.01 C ATOM 434 SG CYS A 29 7.834 18.892 -10.165 1.00 33.41 S ATOM 0 H CYS A 29 10.414 18.598 -12.138 1.00 51.22 H new ATOM 0 HA CYS A 29 10.116 17.252 -9.633 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.427 17.620 -12.120 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.897 16.576 -10.817 1.00 20.01 H new ATOM 439 N ILE A 30 10.664 15.480 -12.339 1.00 12.34 N ATOM 440 CA ILE A 30 11.000 14.147 -12.823 1.00 45.22 C ATOM 441 C ILE A 30 12.160 13.553 -12.034 1.00 64.52 C ATOM 442 O ILE A 30 12.170 12.361 -11.726 1.00 13.44 O ATOM 443 CB ILE A 30 11.367 14.169 -14.319 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.238 14.804 -15.134 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.657 12.760 -14.813 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.620 15.093 -16.569 1.00 15.13 C ATOM 0 H ILE A 30 10.743 16.216 -13.041 1.00 12.34 H new ATOM 0 HA ILE A 30 10.115 13.527 -12.684 1.00 45.22 H new ATOM 0 HB ILE A 30 12.266 14.771 -14.449 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.374 14.139 -15.123 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.932 15.733 -14.653 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.915 12.791 -15.872 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.490 12.341 -14.249 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.774 12.136 -14.673 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.773 15.542 -17.088 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.464 15.782 -16.589 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.898 14.163 -17.066 1.00 15.13 H new ATOM 458 N LYS A 31 13.140 14.391 -11.710 1.00 23.12 N ATOM 459 CA LYS A 31 14.306 13.950 -10.954 1.00 75.12 C ATOM 460 C LYS A 31 13.901 13.456 -9.569 1.00 3.30 C ATOM 461 O LYS A 31 14.481 12.504 -9.045 1.00 63.15 O ATOM 462 CB LYS A 31 15.317 15.092 -10.824 1.00 61.44 C ATOM 463 CG LYS A 31 16.644 14.663 -10.223 1.00 15.25 C ATOM 464 CD LYS A 31 17.817 15.284 -10.963 1.00 20.24 C ATOM 465 CE LYS A 31 19.129 15.040 -10.233 1.00 64.52 C ATOM 466 NZ LYS A 31 19.236 15.861 -8.995 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.149 15.380 -11.960 1.00 23.12 H new ATOM 0 HA LYS A 31 14.768 13.124 -11.495 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.496 15.522 -11.810 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.886 15.880 -10.206 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.680 14.953 -9.173 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.725 13.577 -10.256 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.876 14.867 -11.968 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.654 16.356 -11.071 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.211 13.984 -9.976 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.962 15.273 -10.896 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 20.203 15.797 -8.619 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 19.015 16.853 -9.216 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.564 15.507 -8.285 1.00 24.12 H new ATOM 480 N HIS A 32 12.901 14.106 -8.981 1.00 44.41 N ATOM 481 CA HIS A 32 12.418 13.730 -7.658 1.00 31.42 C ATOM 482 C HIS A 32 11.603 12.442 -7.722 1.00 3.24 C ATOM 483 O HIS A 32 11.564 11.672 -6.764 1.00 61.32 O ATOM 484 CB HIS A 32 11.569 14.855 -7.063 1.00 45.40 C ATOM 485 CG HIS A 32 12.375 16.023 -6.586 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.279 16.530 -5.306 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.294 16.785 -7.222 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.105 17.554 -5.178 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.733 17.729 -6.327 1.00 13.13 N ATOM 0 H HIS A 32 12.410 14.895 -9.400 1.00 44.41 H new ATOM 0 HA HIS A 32 13.284 13.560 -7.018 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.857 15.198 -7.813 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.989 14.459 -6.229 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.622 16.672 -8.245 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.243 18.147 -4.286 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.430 18.448 -6.518 1.00 13.13 H new ATOM 497 N GLY A 33 10.952 12.215 -8.860 1.00 33.31 N ATOM 498 CA GLY A 33 10.146 11.020 -9.028 1.00 61.22 C ATOM 499 C GLY A 33 8.686 11.336 -9.284 1.00 53.41 C ATOM 500 O GLY A 33 7.802 10.578 -8.891 1.00 65.43 O ATOM 0 H GLY A 33 10.969 12.838 -9.668 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.539 10.435 -9.859 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.229 10.401 -8.135 1.00 61.22 H new ATOM 504 N ALA A 34 8.433 12.462 -9.946 1.00 30.25 N ATOM 505 CA ALA A 34 7.072 12.876 -10.254 1.00 10.41 C ATOM 506 C ALA A 34 6.793 12.777 -11.751 1.00 5.44 C ATOM 507 O ALA A 34 7.718 12.729 -12.561 1.00 62.42 O ATOM 508 CB ALA A 34 6.828 14.296 -9.763 1.00 71.43 C ATOM 0 H ALA A 34 9.154 13.102 -10.278 1.00 30.25 H new ATOM 0 HA ALA A 34 6.388 12.202 -9.738 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.806 14.592 -10.000 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.977 14.339 -8.684 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.526 14.975 -10.253 1.00 71.43 H new ATOM 514 N GLU A 35 5.514 12.746 -12.109 1.00 44.45 N ATOM 515 CA GLU A 35 5.115 12.651 -13.509 1.00 40.10 C ATOM 516 C GLU A 35 5.551 13.891 -14.284 1.00 65.31 C ATOM 517 O GLU A 35 6.168 13.789 -15.343 1.00 72.03 O ATOM 518 CB GLU A 35 3.599 12.474 -13.620 1.00 4.44 C ATOM 519 CG GLU A 35 3.184 11.122 -14.177 1.00 71.32 C ATOM 520 CD GLU A 35 1.705 11.057 -14.505 1.00 53.52 C ATOM 521 OE1 GLU A 35 0.896 11.575 -13.707 1.00 70.20 O ATOM 522 OE2 GLU A 35 1.357 10.485 -15.560 1.00 34.44 O1- ATOM 0 H GLU A 35 4.736 12.785 -11.450 1.00 44.45 H new ATOM 0 HA GLU A 35 5.608 11.781 -13.942 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.153 12.604 -12.634 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.195 13.260 -14.258 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.762 10.911 -15.077 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.427 10.344 -13.453 1.00 71.32 H new ATOM 529 N SER A 36 5.225 15.063 -13.748 1.00 34.42 N ATOM 530 CA SER A 36 5.578 16.324 -14.391 1.00 13.32 C ATOM 531 C SER A 36 5.603 17.462 -13.375 1.00 32.22 C ATOM 532 O SER A 36 5.461 17.240 -12.173 1.00 5.00 O ATOM 533 CB SER A 36 4.586 16.645 -15.510 1.00 42.31 C ATOM 534 OG SER A 36 4.293 15.490 -16.278 1.00 73.25 O ATOM 0 H SER A 36 4.717 15.166 -12.870 1.00 34.42 H new ATOM 0 HA SER A 36 6.575 16.220 -14.819 1.00 13.32 H new ATOM 0 HB2 SER A 36 3.666 17.044 -15.082 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.999 17.420 -16.156 1.00 42.31 H new ATOM 0 HG SER A 36 5.093 14.927 -16.340 1.00 73.25 H new ATOM 540 N GLY A 37 5.784 18.683 -13.870 1.00 23.42 N ATOM 541 CA GLY A 37 5.825 19.839 -12.993 1.00 64.32 C ATOM 542 C GLY A 37 5.517 21.132 -13.724 1.00 62.21 C ATOM 543 O GLY A 37 5.881 21.296 -14.888 1.00 53.32 O ATOM 0 H GLY A 37 5.903 18.892 -14.861 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.108 19.703 -12.184 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.812 19.910 -12.536 1.00 64.32 H new ATOM 547 N GLU A 38 4.842 22.050 -13.040 1.00 4.13 N ATOM 548 CA GLU A 38 4.483 23.332 -13.633 1.00 53.53 C ATOM 549 C GLU A 38 4.547 24.450 -12.595 1.00 45.35 C ATOM 550 O GLU A 38 4.329 24.219 -11.405 1.00 50.04 O ATOM 551 CB GLU A 38 3.079 23.265 -14.240 1.00 5.33 C ATOM 552 CG GLU A 38 1.995 22.936 -13.228 1.00 62.52 C ATOM 553 CD GLU A 38 0.878 22.099 -13.822 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.523 22.330 -14.996 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.361 21.212 -13.111 1.00 42.11 O1- ATOM 0 H GLU A 38 4.533 21.930 -12.075 1.00 4.13 H new ATOM 0 HA GLU A 38 5.202 23.551 -14.422 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.849 24.222 -14.709 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.069 22.513 -15.029 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.438 22.401 -12.388 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.579 23.863 -12.832 1.00 62.52 H new ATOM 562 N CYS A 39 4.848 25.659 -13.054 1.00 32.53 N ATOM 563 CA CYS A 39 4.942 26.813 -12.168 1.00 61.25 C ATOM 564 C CYS A 39 3.573 27.452 -11.959 1.00 34.24 C ATOM 565 O CYS A 39 2.822 27.662 -12.912 1.00 51.12 O ATOM 566 CB CYS A 39 5.917 27.844 -12.739 1.00 4.32 C ATOM 567 SG CYS A 39 7.654 27.298 -12.753 1.00 13.33 S ATOM 0 H CYS A 39 5.031 25.866 -14.036 1.00 32.53 H new ATOM 0 HA CYS A 39 5.313 26.468 -11.203 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.616 28.087 -13.758 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.841 28.762 -12.156 1.00 4.32 H new ATOM 695 N ALA A 48 6.436 29.442 -7.679 1.00 25.22 N ATOM 696 CA ALA A 48 6.740 28.180 -7.015 1.00 20.31 C ATOM 697 C ALA A 48 6.656 27.012 -7.991 1.00 62.03 C ATOM 698 O ALA A 48 6.071 27.130 -9.068 1.00 5.43 O ATOM 699 CB ALA A 48 5.795 27.960 -5.842 1.00 11.11 C ATOM 0 HA ALA A 48 7.762 28.232 -6.639 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.033 27.014 -5.355 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.907 28.775 -5.127 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.767 27.933 -6.203 1.00 11.11 H new ATOM 705 N CYS A 49 7.244 25.884 -7.608 1.00 64.13 N ATOM 706 CA CYS A 49 7.236 24.693 -8.450 1.00 15.45 C ATOM 707 C CYS A 49 6.209 23.681 -7.951 1.00 75.41 C ATOM 708 O CYS A 49 6.279 23.221 -6.812 1.00 63.42 O ATOM 709 CB CYS A 49 8.627 24.054 -8.477 1.00 71.42 C ATOM 710 SG CYS A 49 8.686 22.437 -9.313 1.00 55.34 S ATOM 0 H CYS A 49 7.732 25.769 -6.720 1.00 64.13 H new ATOM 0 HA CYS A 49 6.961 24.994 -9.461 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.318 24.734 -8.975 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.980 23.935 -7.453 1.00 71.42 H new ATOM 715 N TRP A 50 5.258 23.339 -8.813 1.00 1.42 N ATOM 716 CA TRP A 50 4.217 22.381 -8.461 1.00 74.15 C ATOM 717 C TRP A 50 4.494 21.020 -9.088 1.00 11.11 C ATOM 718 O TRP A 50 4.736 20.918 -10.292 1.00 1.23 O ATOM 719 CB TRP A 50 2.849 22.896 -8.912 1.00 4.25 C ATOM 720 CG TRP A 50 1.751 21.888 -8.747 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.394 20.913 -9.634 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.866 21.759 -7.629 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.342 20.185 -9.134 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.000 20.683 -7.905 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.724 22.445 -6.420 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -0.994 20.282 -7.017 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.264 22.046 -5.540 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.112 20.972 -5.841 1.00 20.44 C ATOM 0 H TRP A 50 5.187 23.711 -9.760 1.00 1.42 H new ATOM 0 HA TRP A 50 4.215 22.266 -7.377 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.600 23.791 -8.342 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.907 23.191 -9.960 1.00 4.25 H new ATOM 0 HD1 TRP A 50 1.869 20.740 -10.588 1.00 34.40 H new ATOM 0 HE1 TRP A 50 -0.111 19.400 -9.602 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.375 23.272 -6.178 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.649 19.455 -7.248 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.385 22.571 -4.604 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -1.873 20.683 -5.131 1.00 20.44 H new ATOM 739 N CYS A 51 4.456 19.976 -8.268 1.00 52.11 N ATOM 740 CA CYS A 51 4.704 18.619 -8.743 1.00 24.11 C ATOM 741 C CYS A 51 3.416 17.802 -8.747 1.00 3.13 C ATOM 742 O CYS A 51 2.512 18.043 -7.946 1.00 42.43 O ATOM 743 CB CYS A 51 5.754 17.934 -7.867 1.00 64.12 C ATOM 744 SG CYS A 51 7.451 18.544 -8.126 1.00 12.42 S ATOM 0 H CYS A 51 4.256 20.043 -7.270 1.00 52.11 H new ATOM 0 HA CYS A 51 5.078 18.680 -9.765 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.485 18.073 -6.820 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.731 16.862 -8.062 1.00 64.12 H new ATOM 749 N VAL A 52 3.340 16.832 -9.652 1.00 54.44 N ATOM 750 CA VAL A 52 2.164 15.976 -9.760 1.00 1.41 C ATOM 751 C VAL A 52 2.428 14.601 -9.156 1.00 35.23 C ATOM 752 O VAL A 52 3.537 14.073 -9.247 1.00 32.43 O ATOM 753 CB VAL A 52 1.728 15.805 -11.228 1.00 54.13 C ATOM 754 CG1 VAL A 52 0.517 14.888 -11.321 1.00 63.20 C ATOM 755 CG2 VAL A 52 1.432 17.157 -11.857 1.00 52.22 C ATOM 0 H VAL A 52 4.079 16.619 -10.322 1.00 54.44 H new ATOM 0 HA VAL A 52 1.363 16.465 -9.205 1.00 1.41 H new ATOM 0 HB VAL A 52 2.547 15.345 -11.781 1.00 54.13 H new ATOM 0 HG11 VAL A 52 0.223 14.779 -12.365 1.00 63.20 H new ATOM 0 HG12 VAL A 52 0.769 13.910 -10.910 1.00 63.20 H new ATOM 0 HG13 VAL A 52 -0.309 15.318 -10.754 1.00 63.20 H new ATOM 0 HG21 VAL A 52 1.126 17.017 -12.894 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.630 17.647 -11.305 1.00 52.22 H new ATOM 0 HG23 VAL A 52 2.328 17.777 -11.824 1.00 52.22 H new ATOM 765 N LYS A 53 1.401 14.026 -8.540 1.00 51.52 N ATOM 766 CA LYS A 53 1.520 12.711 -7.921 1.00 13.22 C ATOM 767 C LYS A 53 2.875 12.549 -7.240 1.00 64.34 C ATOM 768 O LYS A 53 3.513 11.501 -7.345 1.00 33.52 O ATOM 769 CB LYS A 53 1.330 11.612 -8.969 1.00 33.14 C ATOM 770 CG LYS A 53 2.406 11.600 -10.039 1.00 4.22 C ATOM 771 CD LYS A 53 2.518 10.237 -10.703 1.00 55.13 C ATOM 772 CE LYS A 53 3.899 9.632 -10.502 1.00 4.23 C ATOM 773 NZ LYS A 53 4.338 8.845 -11.689 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.477 14.450 -8.456 1.00 51.52 H new ATOM 0 HA LYS A 53 0.740 12.623 -7.164 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.316 10.643 -8.469 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.358 11.740 -9.445 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.180 12.355 -10.792 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.364 11.869 -9.595 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.763 9.567 -10.292 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.313 10.332 -11.769 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.619 10.427 -10.307 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.889 8.988 -9.623 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.853 7.999 -11.373 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.506 8.557 -12.242 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.962 9.429 -12.281 1.00 64.11 H new ATOM 787 N LEU A 54 3.309 13.593 -6.542 1.00 73.42 N ATOM 788 CA LEU A 54 4.589 13.566 -5.841 1.00 32.35 C ATOM 789 C LEU A 54 4.561 12.562 -4.694 1.00 41.42 C ATOM 790 O LEU A 54 3.629 12.526 -3.891 1.00 13.33 O ATOM 791 CB LEU A 54 4.930 14.958 -5.308 1.00 4.33 C ATOM 792 CG LEU A 54 6.419 15.280 -5.175 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.115 15.153 -6.520 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.613 16.676 -4.600 1.00 71.44 C ATOM 0 H LEU A 54 2.794 14.468 -6.446 1.00 73.42 H new ATOM 0 HA LEU A 54 5.357 13.257 -6.550 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.476 15.698 -5.967 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.465 15.074 -4.329 1.00 4.33 H new ATOM 0 HG LEU A 54 6.867 14.561 -4.489 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.174 15.386 -6.405 1.00 41.40 H new ATOM 0 HD12 LEU A 54 7.006 14.134 -6.891 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.665 15.848 -7.229 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.678 16.888 -4.512 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.150 17.409 -5.260 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.150 16.731 -3.615 1.00 71.44 H new ATOM 806 N PRO A 55 5.608 11.727 -4.612 1.00 2.22 N ATOM 807 CA PRO A 55 5.729 10.709 -3.565 1.00 52.23 C ATOM 808 C PRO A 55 5.982 11.318 -2.190 1.00 61.32 C ATOM 809 O PRO A 55 6.669 12.332 -2.066 1.00 73.55 O ATOM 810 CB PRO A 55 6.934 9.880 -4.013 1.00 12.32 C ATOM 811 CG PRO A 55 7.742 10.810 -4.852 1.00 4.22 C ATOM 812 CD PRO A 55 6.754 11.714 -5.536 1.00 52.32 C ATOM 0 HA PRO A 55 4.813 10.128 -3.454 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.506 9.519 -3.158 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.623 9.003 -4.581 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.437 11.384 -4.240 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.338 10.260 -5.581 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.161 12.714 -5.686 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.474 11.333 -6.518 1.00 52.32 H new ATOM 820 N LYS A 56 5.423 10.695 -1.159 1.00 71.02 N ATOM 821 CA LYS A 56 5.589 11.174 0.208 1.00 11.21 C ATOM 822 C LYS A 56 7.067 11.265 0.576 1.00 14.11 C ATOM 823 O LYS A 56 7.469 12.123 1.363 1.00 22.21 O ATOM 824 CB LYS A 56 4.865 10.247 1.187 1.00 30.52 C ATOM 825 CG LYS A 56 3.401 10.600 1.388 1.00 75.11 C ATOM 826 CD LYS A 56 2.834 9.936 2.631 1.00 40.13 C ATOM 827 CE LYS A 56 1.348 10.220 2.785 1.00 75.31 C ATOM 828 NZ LYS A 56 1.098 11.569 3.367 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.850 9.856 -1.244 1.00 71.02 H new ATOM 0 HA LYS A 56 5.154 12.171 0.273 1.00 11.21 H new ATOM 0 HB2 LYS A 56 4.937 9.222 0.824 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.374 10.281 2.150 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.295 11.682 1.471 1.00 75.11 H new ATOM 0 HG3 LYS A 56 2.828 10.290 0.515 1.00 75.11 H new ATOM 0 HD2 LYS A 56 2.996 8.860 2.576 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.367 10.294 3.512 1.00 40.13 H new ATOM 0 HE2 LYS A 56 0.862 10.149 1.812 1.00 75.31 H new ATOM 0 HE3 LYS A 56 0.897 9.460 3.423 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 0.074 11.724 3.456 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.540 11.629 4.306 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.506 12.296 2.745 1.00 44.22 H new ATOM 842 N SER A 57 7.871 10.377 0.002 1.00 2.13 N ATOM 843 CA SER A 57 9.304 10.357 0.272 1.00 33.33 C ATOM 844 C SER A 57 9.917 11.737 0.058 1.00 62.13 C ATOM 845 O SER A 57 10.832 12.138 0.777 1.00 23.33 O ATOM 846 CB SER A 57 9.999 9.333 -0.629 1.00 1.10 C ATOM 847 OG SER A 57 11.395 9.307 -0.387 1.00 53.21 O ATOM 0 H SER A 57 7.555 9.662 -0.653 1.00 2.13 H new ATOM 0 HA SER A 57 9.448 10.072 1.314 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.577 8.343 -0.453 1.00 1.10 H new ATOM 0 HB3 SER A 57 9.812 9.578 -1.675 1.00 1.10 H new ATOM 0 HG SER A 57 11.816 8.644 -0.973 1.00 53.21 H new ATOM 853 N GLU A 58 9.405 12.458 -0.933 1.00 1.11 N ATOM 854 CA GLU A 58 9.902 13.794 -1.242 1.00 12.11 C ATOM 855 C GLU A 58 9.331 14.825 -0.272 1.00 61.31 C ATOM 856 O GLU A 58 8.258 14.644 0.303 1.00 74.24 O ATOM 857 CB GLU A 58 9.544 14.176 -2.679 1.00 23.11 C ATOM 858 CG GLU A 58 10.226 13.312 -3.727 1.00 44.10 C ATOM 859 CD GLU A 58 11.724 13.535 -3.782 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.234 14.344 -2.979 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.388 12.901 -4.630 1.00 73.13 O1- ATOM 0 H GLU A 58 8.646 12.140 -1.536 1.00 1.11 H new ATOM 0 HA GLU A 58 10.987 13.783 -1.137 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.464 14.103 -2.807 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.815 15.218 -2.847 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.026 12.262 -3.513 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.795 13.525 -4.705 1.00 44.10 H new ATOM 868 N PRO A 59 10.065 15.932 -0.086 1.00 2.13 N ATOM 869 CA PRO A 59 9.653 17.013 0.812 1.00 51.42 C ATOM 870 C PRO A 59 8.449 17.783 0.280 1.00 2.41 C ATOM 871 O PRO A 59 8.111 17.684 -0.901 1.00 14.50 O ATOM 872 CB PRO A 59 10.885 17.920 0.866 1.00 51.43 C ATOM 873 CG PRO A 59 11.602 17.660 -0.412 1.00 64.20 C ATOM 874 CD PRO A 59 11.355 16.213 -0.740 1.00 62.41 C ATOM 0 HA PRO A 59 9.341 16.635 1.786 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.601 18.969 0.954 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.512 17.686 1.726 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.232 18.309 -1.206 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.669 17.860 -0.309 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.305 16.048 -1.816 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.149 15.572 -0.356 1.00 62.41 H new ATOM 882 N ILE A 60 7.806 18.549 1.155 1.00 53.33 N ATOM 883 CA ILE A 60 6.641 19.335 0.771 1.00 20.21 C ATOM 884 C ILE A 60 6.543 20.612 1.598 1.00 2.51 C ATOM 885 O ILE A 60 6.918 20.637 2.771 1.00 30.11 O ATOM 886 CB ILE A 60 5.339 18.529 0.935 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.266 17.914 2.335 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.246 17.448 -0.131 1.00 52.22 C ATOM 889 CD1 ILE A 60 3.978 17.169 2.601 1.00 71.21 C ATOM 0 H ILE A 60 8.073 18.642 2.135 1.00 53.33 H new ATOM 0 HA ILE A 60 6.768 19.594 -0.280 1.00 20.21 H new ATOM 0 HB ILE A 60 4.493 19.205 0.812 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.105 17.231 2.467 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.379 18.705 3.077 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.320 16.888 -0.001 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.255 17.909 -1.119 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.096 16.772 -0.038 1.00 52.22 H new ATOM 0 HD11 ILE A 60 3.996 16.760 3.611 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.135 17.853 2.501 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.873 16.356 1.882 1.00 71.21 H new ATOM 901 N LYS A 61 6.035 21.673 0.980 1.00 32.50 N ATOM 902 CA LYS A 61 5.884 22.955 1.659 1.00 54.02 C ATOM 903 C LYS A 61 5.138 22.788 2.978 1.00 22.45 C ATOM 904 O LYS A 61 4.155 22.049 3.059 1.00 4.10 O ATOM 905 CB LYS A 61 5.138 23.945 0.762 1.00 71.21 C ATOM 906 CG LYS A 61 4.938 25.311 1.398 1.00 71.34 C ATOM 907 CD LYS A 61 6.265 25.986 1.699 1.00 5.13 C ATOM 908 CE LYS A 61 6.068 27.290 2.455 1.00 15.45 C ATOM 909 NZ LYS A 61 7.324 27.744 3.116 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.721 21.671 0.010 1.00 32.50 H new ATOM 0 HA LYS A 61 6.880 23.344 1.872 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.690 24.065 -0.170 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.165 23.527 0.505 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.351 25.942 0.730 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.366 25.204 2.320 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.891 25.314 2.287 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.795 26.181 0.767 1.00 5.13 H new ATOM 0 HE2 LYS A 61 5.721 28.060 1.766 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.289 27.160 3.206 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 7.148 28.636 3.621 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 7.642 27.020 3.792 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 8.061 27.893 2.397 1.00 73.54 H new