USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=12 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 USER MOD Set 1.2: A 32 HIS : no HE2:sc= -3.3! C(o=-3.3!,f=-5.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.29 K(o=-3.3,f=-5.6!) USER MOD Single : A 13 HIS : no HD1:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 14 ASN : amide:sc= -0.322 X(o=-0.32,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.462 X(o=-0.46,f=-0.031) USER MOD Single : A 31 LYS NZ :NH3+ 142:sc= -0.103 (180deg=-0.462) USER MOD Single : A 36 SER OG : rot 180:sc= -0.166 USER MOD Single : A 53 LYS NZ :NH3+ -136:sc= -0.169 (180deg=-1.38!) USER MOD Single : A 56 LYS NZ :NH3+ 158:sc= -0.341 (180deg=-0.969) USER MOD Single : A 57 SER OG : rot 180:sc= 0.0022 USER MOD Single : A 61 LYS NZ :NH3+ 170:sc=-0.00701 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.048 8.182 -3.663 1.00 5.35 N ATOM 39 CA VAL A 4 1.486 9.542 -3.953 1.00 45.52 C ATOM 40 C VAL A 4 0.315 10.518 -3.907 1.00 52.14 C ATOM 41 O VAL A 4 -0.834 10.135 -4.132 1.00 72.32 O ATOM 42 CB VAL A 4 2.162 9.633 -5.334 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.548 9.011 -5.291 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.300 8.963 -6.393 1.00 74.25 C ATOM 0 HA VAL A 4 2.211 9.811 -3.184 1.00 45.52 H new ATOM 0 HB VAL A 4 2.270 10.685 -5.599 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.010 9.084 -6.275 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.162 9.540 -4.562 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.467 7.962 -5.005 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.792 9.036 -7.363 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.159 7.913 -6.136 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.330 9.459 -6.440 1.00 74.25 H new ATOM 54 N ARG A 5 0.614 11.779 -3.614 1.00 24.13 N ATOM 55 CA ARG A 5 -0.414 12.810 -3.538 1.00 15.21 C ATOM 56 C ARG A 5 0.073 14.112 -4.167 1.00 32.42 C ATOM 57 O ARG A 5 1.274 14.381 -4.208 1.00 12.31 O ATOM 58 CB ARG A 5 -0.815 13.054 -2.082 1.00 13.41 C ATOM 59 CG ARG A 5 0.132 13.979 -1.336 1.00 5.20 C ATOM 60 CD ARG A 5 1.535 13.398 -1.263 1.00 11.11 C ATOM 61 NE ARG A 5 2.273 13.895 -0.104 1.00 23.40 N ATOM 62 CZ ARG A 5 1.968 13.583 1.151 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.944 12.780 1.407 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.687 14.074 2.151 1.00 4.23 N ATOM 0 H ARG A 5 1.560 12.111 -3.425 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.284 12.461 -4.094 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.819 13.478 -2.057 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.860 12.097 -1.561 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.164 14.948 -1.834 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.245 14.151 -0.328 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.475 12.311 -1.216 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.079 13.648 -2.174 1.00 11.11 H new ATOM 0 HE ARG A 5 3.066 14.516 -0.267 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.389 12.401 0.640 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.711 12.542 2.371 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.475 14.692 1.957 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.452 13.834 3.114 1.00 4.23 H new ATOM 78 N ASP A 6 -0.865 14.913 -4.658 1.00 51.41 N ATOM 79 CA ASP A 6 -0.532 16.187 -5.284 1.00 61.20 C ATOM 80 C ASP A 6 -0.349 17.278 -4.234 1.00 34.20 C ATOM 81 O ASP A 6 -1.263 17.571 -3.464 1.00 22.31 O ATOM 82 CB ASP A 6 -1.623 16.594 -6.276 1.00 32.32 C ATOM 83 CG ASP A 6 -3.015 16.472 -5.686 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.539 17.491 -5.189 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.580 15.359 -5.720 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.863 14.703 -4.635 1.00 51.41 H new ATOM 0 HA ASP A 6 0.408 16.064 -5.821 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.455 17.623 -6.595 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.552 15.969 -7.166 1.00 32.32 H new ATOM 90 N ALA A 7 0.838 17.875 -4.208 1.00 44.54 N ATOM 91 CA ALA A 7 1.141 18.935 -3.254 1.00 31.34 C ATOM 92 C ALA A 7 2.258 19.834 -3.767 1.00 23.34 C ATOM 93 O ALA A 7 3.000 19.462 -4.678 1.00 10.40 O ATOM 94 CB ALA A 7 1.518 18.338 -1.905 1.00 73.55 C ATOM 0 H ALA A 7 1.606 17.642 -4.837 1.00 44.54 H new ATOM 0 HA ALA A 7 0.247 19.546 -3.132 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.742 19.140 -1.202 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.687 17.744 -1.525 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.396 17.702 -2.021 1.00 73.55 H new ATOM 100 N TYR A 8 2.375 21.020 -3.180 1.00 72.00 N ATOM 101 CA TYR A 8 3.402 21.975 -3.582 1.00 3.53 C ATOM 102 C TYR A 8 4.764 21.577 -3.021 1.00 63.13 C ATOM 103 O TYR A 8 5.001 21.669 -1.816 1.00 53.40 O ATOM 104 CB TYR A 8 3.033 23.381 -3.108 1.00 74.04 C ATOM 105 CG TYR A 8 2.260 24.182 -4.131 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.875 24.281 -4.063 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.912 24.838 -5.167 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.165 25.011 -4.996 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.210 25.571 -6.104 1.00 31.13 C ATOM 110 CZ TYR A 8 0.837 25.654 -6.014 1.00 21.21 C ATOM 111 OH TYR A 8 0.133 26.381 -6.947 1.00 41.15 O ATOM 0 H TYR A 8 1.771 21.343 -2.424 1.00 72.00 H new ATOM 0 HA TYR A 8 3.462 21.970 -4.670 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.441 23.304 -2.196 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.945 23.920 -2.851 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.345 23.779 -3.267 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.988 24.774 -5.241 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.911 25.078 -4.929 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.734 26.076 -6.902 1.00 31.13 H new ATOM 0 HH TYR A 8 0.756 26.771 -7.595 1.00 41.15 H new ATOM 121 N ILE A 9 5.655 21.138 -3.903 1.00 23.20 N ATOM 122 CA ILE A 9 6.993 20.728 -3.497 1.00 33.42 C ATOM 123 C ILE A 9 7.777 21.905 -2.924 1.00 11.44 C ATOM 124 O ILE A 9 7.572 23.052 -3.319 1.00 25.41 O ATOM 125 CB ILE A 9 7.780 20.128 -4.678 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.028 19.403 -4.170 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.160 21.217 -5.669 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.852 18.775 -5.272 1.00 31.21 C ATOM 0 H ILE A 9 5.474 21.057 -4.904 1.00 23.20 H new ATOM 0 HA ILE A 9 6.871 19.966 -2.728 1.00 33.42 H new ATOM 0 HB ILE A 9 7.145 19.405 -5.190 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.650 20.109 -3.620 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.727 18.628 -3.466 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.715 20.777 -6.497 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.257 21.694 -6.050 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.781 21.962 -5.171 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.721 18.279 -4.839 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.246 18.044 -5.808 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.184 19.549 -5.964 1.00 31.21 H new ATOM 140 N ALA A 10 8.678 21.610 -1.993 1.00 23.32 N ATOM 141 CA ALA A 10 9.496 22.641 -1.368 1.00 32.12 C ATOM 142 C ALA A 10 10.870 22.100 -0.992 1.00 53.24 C ATOM 143 O ALA A 10 10.990 20.987 -0.478 1.00 73.00 O ATOM 144 CB ALA A 10 8.793 23.202 -0.140 1.00 34.32 C ATOM 0 H ALA A 10 8.860 20.665 -1.655 1.00 23.32 H new ATOM 0 HA ALA A 10 9.637 23.445 -2.091 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.416 23.971 0.316 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.838 23.636 -0.434 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.621 22.401 0.579 1.00 34.32 H new ATOM 150 N GLN A 11 11.906 22.892 -1.250 1.00 45.11 N ATOM 151 CA GLN A 11 13.272 22.489 -0.939 1.00 42.22 C ATOM 152 C GLN A 11 13.385 22.017 0.506 1.00 4.13 C ATOM 153 O GLN A 11 12.568 22.358 1.362 1.00 10.31 O ATOM 154 CB GLN A 11 14.237 23.650 -1.186 1.00 62.51 C ATOM 155 CG GLN A 11 13.725 24.987 -0.674 1.00 14.52 C ATOM 156 CD GLN A 11 14.786 26.069 -0.703 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.410 26.369 0.316 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.997 26.661 -1.872 1.00 51.20 N ATOM 0 H GLN A 11 11.825 23.816 -1.674 1.00 45.11 H new ATOM 0 HA GLN A 11 13.537 21.659 -1.594 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.190 23.428 -0.706 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.430 23.730 -2.256 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.874 25.302 -1.279 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.363 24.866 0.347 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.457 26.381 -2.691 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.699 27.396 -1.952 1.00 51.20 H new ATOM 167 N PRO A 12 14.420 21.212 0.787 1.00 25.12 N ATOM 168 CA PRO A 12 14.665 20.676 2.130 1.00 33.44 C ATOM 169 C PRO A 12 15.109 21.754 3.113 1.00 51.53 C ATOM 170 O PRO A 12 15.185 21.516 4.319 1.00 15.13 O ATOM 171 CB PRO A 12 15.788 19.660 1.907 1.00 64.03 C ATOM 172 CG PRO A 12 16.490 20.134 0.682 1.00 75.42 C ATOM 173 CD PRO A 12 15.433 20.764 -0.183 1.00 64.31 C ATOM 0 HA PRO A 12 13.764 20.247 2.568 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.464 19.623 2.761 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.391 18.654 1.771 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.269 20.854 0.933 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.975 19.306 0.165 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.832 21.597 -0.762 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.019 20.050 -0.896 1.00 64.31 H new ATOM 181 N HIS A 13 15.401 22.941 2.590 1.00 20.30 N ATOM 182 CA HIS A 13 15.838 24.056 3.423 1.00 41.11 C ATOM 183 C HIS A 13 14.657 24.948 3.797 1.00 63.24 C ATOM 184 O HIS A 13 14.803 26.163 3.927 1.00 43.00 O ATOM 185 CB HIS A 13 16.902 24.878 2.695 1.00 74.54 C ATOM 186 CG HIS A 13 18.276 24.287 2.778 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.609 23.073 2.213 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.404 24.749 3.364 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.882 22.814 2.449 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.389 23.816 3.146 1.00 72.22 N ATOM 0 H HIS A 13 15.343 23.155 1.594 1.00 20.30 H new ATOM 0 HA HIS A 13 16.268 23.648 4.338 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.620 24.975 1.647 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.922 25.884 3.114 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.511 25.679 3.903 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.418 21.933 2.127 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.354 23.885 3.469 1.00 72.22 H new ATOM 198 N ASN A 14 13.490 24.337 3.968 1.00 44.24 N ATOM 199 CA ASN A 14 12.285 25.076 4.326 1.00 10.33 C ATOM 200 C ASN A 14 12.084 26.270 3.399 1.00 72.31 C ATOM 201 O ASN A 14 12.305 27.417 3.787 1.00 70.12 O ATOM 202 CB ASN A 14 12.366 25.552 5.778 1.00 64.32 C ATOM 203 CG ASN A 14 11.022 26.005 6.314 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.898 27.096 6.870 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.006 25.165 6.149 1.00 73.01 N ATOM 0 H ASN A 14 13.353 23.332 3.864 1.00 44.24 H new ATOM 0 HA ASN A 14 11.432 24.406 4.217 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.749 24.744 6.401 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.078 26.374 5.849 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.077 25.415 6.489 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.155 24.270 5.682 1.00 73.01 H new ATOM 212 N CYS A 15 11.662 25.992 2.169 1.00 23.22 N ATOM 213 CA CYS A 15 11.429 27.043 1.185 1.00 52.52 C ATOM 214 C CYS A 15 10.831 26.465 -0.095 1.00 64.23 C ATOM 215 O CYS A 15 10.828 25.251 -0.300 1.00 41.43 O ATOM 216 CB CYS A 15 12.737 27.770 0.866 1.00 4.23 C ATOM 217 SG CYS A 15 12.736 29.535 1.322 1.00 14.13 S ATOM 0 H CYS A 15 11.475 25.048 1.831 1.00 23.22 H new ATOM 0 HA CYS A 15 10.720 27.754 1.609 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.554 27.271 1.387 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.939 27.681 -0.202 1.00 4.23 H new ATOM 0 HG CYS A 15 13.884 30.063 1.016 1.00 14.13 H new ATOM 222 N VAL A 16 10.326 27.344 -0.955 1.00 5.22 N ATOM 223 CA VAL A 16 9.726 26.924 -2.215 1.00 34.21 C ATOM 224 C VAL A 16 10.759 26.907 -3.336 1.00 23.20 C ATOM 225 O VAL A 16 11.520 27.860 -3.507 1.00 3.23 O ATOM 226 CB VAL A 16 8.561 27.846 -2.619 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.479 27.838 -1.550 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.064 29.260 -2.870 1.00 65.42 C ATOM 0 H VAL A 16 10.321 28.352 -0.801 1.00 5.22 H new ATOM 0 HA VAL A 16 9.343 25.915 -2.062 1.00 34.21 H new ATOM 0 HB VAL A 16 8.126 27.470 -3.545 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.664 28.495 -1.853 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.100 26.824 -1.424 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.897 28.189 -0.607 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.228 29.899 -3.155 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.525 29.649 -1.962 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.800 29.247 -3.674 1.00 65.42 H new ATOM 238 N TYR A 17 10.780 25.820 -4.099 1.00 10.42 N ATOM 239 CA TYR A 17 11.721 25.679 -5.204 1.00 71.41 C ATOM 240 C TYR A 17 11.525 26.790 -6.231 1.00 4.35 C ATOM 241 O TYR A 17 10.550 26.791 -6.984 1.00 21.23 O ATOM 242 CB TYR A 17 11.553 24.314 -5.874 1.00 51.22 C ATOM 243 CG TYR A 17 12.435 23.238 -5.284 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.814 23.269 -5.457 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.891 22.190 -4.552 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.624 22.287 -4.921 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.693 21.204 -4.011 1.00 33.02 C ATOM 248 CZ TYR A 17 14.059 21.257 -4.198 1.00 74.11 C ATOM 249 OH TYR A 17 14.863 20.277 -3.661 1.00 13.03 O ATOM 0 H TYR A 17 10.156 25.023 -3.973 1.00 10.42 H new ATOM 0 HA TYR A 17 12.731 25.756 -4.800 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.511 24.004 -5.792 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.774 24.411 -6.937 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.260 24.075 -6.021 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.822 22.145 -4.403 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.693 22.325 -5.067 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.253 20.396 -3.445 1.00 33.02 H new ATOM 0 HH TYR A 17 14.357 19.769 -2.993 1.00 13.03 H new ATOM 259 N HIS A 18 12.459 27.734 -6.258 1.00 2.15 N ATOM 260 CA HIS A 18 12.392 28.851 -7.194 1.00 25.13 C ATOM 261 C HIS A 18 12.701 28.389 -8.615 1.00 34.34 C ATOM 262 O HIS A 18 13.846 28.074 -8.942 1.00 5.11 O ATOM 263 CB HIS A 18 13.369 29.952 -6.780 1.00 63.44 C ATOM 264 CG HIS A 18 13.119 31.262 -7.459 1.00 32.20 C ATOM 265 ND1 HIS A 18 13.949 31.775 -8.433 1.00 31.11 N ATOM 266 CD2 HIS A 18 12.123 32.165 -7.303 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.476 32.938 -8.845 1.00 22.43 C ATOM 268 NE2 HIS A 18 12.368 33.197 -8.175 1.00 54.14 N ATOM 0 H HIS A 18 13.272 27.748 -5.642 1.00 2.15 H new ATOM 0 HA HIS A 18 11.378 29.249 -7.172 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.307 30.094 -5.701 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.385 29.626 -7.001 1.00 63.44 H new ATOM 0 HD2 HIS A 18 11.290 32.088 -6.620 1.00 35.42 H new ATOM 0 HE1 HIS A 18 13.920 33.569 -9.601 1.00 22.43 H new ATOM 0 HE2 HIS A 18 11.788 34.029 -8.287 1.00 54.14 H new ATOM 276 N CYS A 19 11.673 28.350 -9.456 1.00 2.52 N ATOM 277 CA CYS A 19 11.833 27.925 -10.841 1.00 24.10 C ATOM 278 C CYS A 19 11.746 29.117 -11.790 1.00 23.20 C ATOM 279 O CYS A 19 10.917 30.010 -11.608 1.00 71.55 O ATOM 280 CB CYS A 19 10.766 26.891 -11.206 1.00 20.25 C ATOM 281 SG CYS A 19 9.068 27.552 -11.233 1.00 31.33 S ATOM 0 H CYS A 19 10.719 28.608 -9.202 1.00 2.52 H new ATOM 0 HA CYS A 19 12.819 27.472 -10.944 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.998 26.476 -12.187 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.813 26.069 -10.492 1.00 20.25 H new ATOM 286 N PHE A 20 12.608 29.126 -12.801 1.00 1.22 N ATOM 287 CA PHE A 20 12.630 30.209 -13.778 1.00 62.03 C ATOM 288 C PHE A 20 11.464 30.084 -14.754 1.00 32.04 C ATOM 289 O PHE A 20 10.871 31.083 -15.159 1.00 51.42 O ATOM 290 CB PHE A 20 13.955 30.205 -14.544 1.00 3.44 C ATOM 291 CG PHE A 20 15.123 30.674 -13.724 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.073 31.882 -13.049 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.271 29.905 -13.629 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.145 32.316 -12.293 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.347 30.333 -12.873 1.00 62.42 C ATOM 296 CZ PHE A 20 17.285 31.540 -12.207 1.00 23.52 C ATOM 0 H PHE A 20 13.301 28.396 -12.966 1.00 1.22 H new ATOM 0 HA PHE A 20 12.531 31.153 -13.241 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.155 29.195 -14.903 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.859 30.842 -15.423 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.185 32.493 -13.114 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.326 28.961 -14.151 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.092 33.260 -11.770 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.235 29.723 -12.804 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.126 31.878 -11.620 1.00 23.52 H new ATOM 306 N ARG A 21 11.144 28.849 -15.128 1.00 72.23 N ATOM 307 CA ARG A 21 10.050 28.594 -16.058 1.00 64.43 C ATOM 308 C ARG A 21 9.457 27.206 -15.832 1.00 41.34 C ATOM 309 O ARG A 21 10.076 26.351 -15.197 1.00 12.13 O ATOM 310 CB ARG A 21 10.540 28.721 -17.502 1.00 13.25 C ATOM 311 CG ARG A 21 11.575 27.678 -17.888 1.00 71.02 C ATOM 312 CD ARG A 21 12.087 27.897 -19.304 1.00 12.14 C ATOM 313 NE ARG A 21 13.075 28.971 -19.368 1.00 75.33 N ATOM 314 CZ ARG A 21 13.571 29.444 -20.505 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.175 28.941 -21.666 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.467 30.423 -20.482 1.00 72.12 N ATOM 0 H ARG A 21 11.626 28.011 -14.802 1.00 72.23 H new ATOM 0 HA ARG A 21 9.273 29.337 -15.878 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.686 28.640 -18.175 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.966 29.714 -17.646 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.410 27.716 -17.188 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.137 26.683 -17.808 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.531 26.974 -19.676 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.249 28.135 -19.960 1.00 12.14 H new ATOM 0 HE ARG A 21 13.401 29.379 -18.492 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.487 28.188 -21.688 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.558 29.307 -22.538 1.00 53.34 H new ATOM 0 HH21 ARG A 21 14.775 30.812 -19.591 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.848 30.786 -21.356 1.00 72.12 H new ATOM 330 N ASP A 22 8.255 26.989 -16.354 1.00 32.34 N ATOM 331 CA ASP A 22 7.579 25.705 -16.209 1.00 53.30 C ATOM 332 C ASP A 22 8.486 24.560 -16.650 1.00 14.34 C ATOM 333 O ASP A 22 8.569 23.530 -15.982 1.00 45.40 O ATOM 334 CB ASP A 22 6.285 25.692 -17.026 1.00 24.22 C ATOM 335 CG ASP A 22 6.538 25.851 -18.512 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.784 24.828 -19.186 1.00 72.24 O ATOM 337 OD2 ASP A 22 6.488 26.998 -19.003 1.00 53.43 O1- ATOM 0 H ASP A 22 7.729 27.686 -16.881 1.00 32.34 H new ATOM 0 HA ASP A 22 7.336 25.566 -15.155 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.756 24.756 -16.848 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.634 26.496 -16.683 1.00 24.22 H new ATOM 342 N SER A 23 9.162 24.749 -17.779 1.00 23.20 N ATOM 343 CA SER A 23 10.059 23.730 -18.311 1.00 72.40 C ATOM 344 C SER A 23 11.041 23.260 -17.243 1.00 44.53 C ATOM 345 O SER A 23 11.473 22.106 -17.246 1.00 32.24 O ATOM 346 CB SER A 23 10.824 24.275 -19.518 1.00 11.41 C ATOM 347 OG SER A 23 9.957 24.966 -20.402 1.00 23.33 O ATOM 0 H SER A 23 9.106 25.597 -18.342 1.00 23.20 H new ATOM 0 HA SER A 23 9.456 22.878 -18.626 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.613 24.946 -19.179 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.308 23.454 -20.047 1.00 11.41 H new ATOM 0 HG SER A 23 10.470 25.306 -21.164 1.00 23.33 H new ATOM 353 N TYR A 24 11.391 24.160 -16.331 1.00 12.22 N ATOM 354 CA TYR A 24 12.323 23.839 -15.258 1.00 20.13 C ATOM 355 C TYR A 24 11.669 22.931 -14.220 1.00 30.23 C ATOM 356 O TYR A 24 12.160 21.838 -13.937 1.00 61.42 O ATOM 357 CB TYR A 24 12.822 25.120 -14.587 1.00 13.24 C ATOM 358 CG TYR A 24 14.062 24.919 -13.743 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.970 24.755 -12.367 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.324 24.891 -14.324 1.00 64.34 C ATOM 361 CE1 TYR A 24 15.099 24.571 -11.593 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.458 24.707 -13.557 1.00 2.14 C ATOM 363 CZ TYR A 24 16.341 24.548 -12.192 1.00 35.33 C ATOM 364 OH TYR A 24 17.468 24.365 -11.425 1.00 25.32 O ATOM 0 H TYR A 24 11.043 25.119 -16.314 1.00 12.22 H new ATOM 0 HA TYR A 24 13.170 23.310 -15.695 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.032 25.864 -15.355 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.028 25.525 -13.960 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.999 24.772 -11.894 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.420 25.015 -15.393 1.00 64.34 H new ATOM 0 HE1 TYR A 24 15.010 24.446 -10.524 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.432 24.688 -14.024 1.00 2.14 H new ATOM 0 HH TYR A 24 18.261 24.373 -12.001 1.00 25.32 H new ATOM 374 N CYS A 25 10.557 23.391 -13.657 1.00 2.20 N ATOM 375 CA CYS A 25 9.833 22.623 -12.652 1.00 1.24 C ATOM 376 C CYS A 25 9.389 21.275 -13.214 1.00 44.44 C ATOM 377 O CYS A 25 9.373 20.270 -12.504 1.00 64.14 O ATOM 378 CB CYS A 25 8.617 23.409 -12.157 1.00 55.10 C ATOM 379 SG CYS A 25 7.522 22.464 -11.051 1.00 3.34 S ATOM 0 H CYS A 25 10.137 24.293 -13.880 1.00 2.20 H new ATOM 0 HA CYS A 25 10.506 22.443 -11.813 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.962 24.301 -11.634 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.041 23.748 -13.018 1.00 55.10 H new ATOM 384 N ASN A 26 9.028 21.263 -14.492 1.00 22.11 N ATOM 385 CA ASN A 26 8.582 20.040 -15.149 1.00 51.12 C ATOM 386 C ASN A 26 9.624 18.934 -15.004 1.00 34.54 C ATOM 387 O ASN A 26 9.333 17.859 -14.480 1.00 70.34 O ATOM 388 CB ASN A 26 8.305 20.305 -16.631 1.00 71.33 C ATOM 389 CG ASN A 26 8.265 19.027 -17.448 1.00 10.33 C ATOM 390 OD1 ASN A 26 8.846 18.951 -18.530 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.577 18.016 -16.931 1.00 31.15 N ATOM 0 H ASN A 26 9.035 22.086 -15.094 1.00 22.11 H new ATOM 0 HA ASN A 26 7.661 19.712 -14.667 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.354 20.828 -16.732 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.076 20.964 -17.030 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.515 17.131 -17.435 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.111 18.124 -16.030 1.00 31.15 H new ATOM 398 N ASP A 27 10.837 19.208 -15.471 1.00 73.45 N ATOM 399 CA ASP A 27 11.922 18.237 -15.392 1.00 23.42 C ATOM 400 C ASP A 27 12.420 18.094 -13.957 1.00 71.33 C ATOM 401 O ASP A 27 12.784 17.001 -13.521 1.00 41.22 O ATOM 402 CB ASP A 27 13.076 18.654 -16.305 1.00 52.13 C ATOM 403 CG ASP A 27 13.699 17.477 -17.026 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.934 17.585 -18.249 1.00 74.13 O ATOM 405 OD2 ASP A 27 13.952 16.445 -16.370 1.00 31.31 O1- ATOM 0 H ASP A 27 11.094 20.093 -15.908 1.00 73.45 H new ATOM 0 HA ASP A 27 11.537 17.272 -15.723 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.713 19.374 -17.038 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.839 19.159 -15.713 1.00 52.13 H new ATOM 410 N LEU A 28 12.432 19.203 -13.227 1.00 23.52 N ATOM 411 CA LEU A 28 12.885 19.202 -11.840 1.00 55.10 C ATOM 412 C LEU A 28 12.062 18.232 -10.998 1.00 23.14 C ATOM 413 O LEU A 28 12.580 17.594 -10.081 1.00 42.44 O ATOM 414 CB LEU A 28 12.794 20.611 -11.252 1.00 32.10 C ATOM 415 CG LEU A 28 12.738 20.698 -9.726 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.956 20.030 -9.108 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.638 22.150 -9.278 1.00 72.21 C ATOM 0 H LEU A 28 12.133 20.115 -13.572 1.00 23.52 H new ATOM 0 HA LEU A 28 13.925 18.875 -11.824 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.655 21.184 -11.597 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.905 21.096 -11.657 1.00 32.10 H new ATOM 0 HG LEU A 28 11.848 20.171 -9.383 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.899 20.102 -8.022 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.983 18.981 -9.401 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.861 20.528 -9.457 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.599 22.193 -8.190 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.509 22.701 -9.632 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.734 22.597 -9.691 1.00 72.21 H new ATOM 429 N CYS A 29 10.776 18.125 -11.318 1.00 51.22 N ATOM 430 CA CYS A 29 9.880 17.232 -10.593 1.00 63.43 C ATOM 431 C CYS A 29 10.205 15.771 -10.897 1.00 20.21 C ATOM 432 O CYS A 29 10.097 14.907 -10.027 1.00 33.23 O ATOM 433 CB CYS A 29 8.425 17.528 -10.960 1.00 20.01 C ATOM 434 SG CYS A 29 7.682 18.892 -10.007 1.00 33.41 S ATOM 0 H CYS A 29 10.332 18.646 -12.074 1.00 51.22 H new ATOM 0 HA CYS A 29 10.021 17.404 -9.526 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.371 17.769 -12.022 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.832 16.626 -10.807 1.00 20.01 H new ATOM 439 N ILE A 30 10.602 15.505 -12.137 1.00 12.34 N ATOM 440 CA ILE A 30 10.944 14.151 -12.555 1.00 45.22 C ATOM 441 C ILE A 30 12.092 13.592 -11.722 1.00 64.52 C ATOM 442 O ILE A 30 12.020 12.472 -11.217 1.00 13.44 O ATOM 443 CB ILE A 30 11.333 14.102 -14.044 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.218 14.701 -14.904 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.626 12.671 -14.468 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.623 14.930 -16.343 1.00 15.13 C ATOM 0 H ILE A 30 10.695 16.209 -12.869 1.00 12.34 H new ATOM 0 HA ILE A 30 10.055 13.540 -12.401 1.00 45.22 H new ATOM 0 HB ILE A 30 12.236 14.695 -14.189 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.354 14.037 -14.879 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.903 15.649 -14.468 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.899 12.653 -15.523 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.450 12.277 -13.873 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.739 12.057 -14.312 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.784 15.356 -16.894 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.467 15.618 -16.378 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.910 13.981 -16.796 1.00 15.13 H new ATOM 458 N LYS A 31 13.152 14.380 -11.581 1.00 23.12 N ATOM 459 CA LYS A 31 14.316 13.968 -10.807 1.00 75.12 C ATOM 460 C LYS A 31 13.909 13.526 -9.405 1.00 3.30 C ATOM 461 O LYS A 31 14.489 12.596 -8.842 1.00 63.15 O ATOM 462 CB LYS A 31 15.328 15.112 -10.719 1.00 61.44 C ATOM 463 CG LYS A 31 16.720 14.664 -10.309 1.00 15.25 C ATOM 464 CD LYS A 31 17.684 14.691 -11.485 1.00 20.24 C ATOM 465 CE LYS A 31 19.065 14.196 -11.085 1.00 64.52 C ATOM 466 NZ LYS A 31 19.011 12.850 -10.452 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.229 15.310 -11.994 1.00 23.12 H new ATOM 0 HA LYS A 31 14.778 13.122 -11.316 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.386 15.609 -11.687 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.968 15.850 -10.003 1.00 61.44 H new ATOM 0 HG2 LYS A 31 17.093 15.313 -9.516 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.673 13.655 -9.899 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.293 14.070 -12.291 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.759 15.707 -11.872 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.706 14.157 -11.966 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.518 14.905 -10.392 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.831 12.289 -10.760 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 19.030 12.952 -9.417 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.135 12.368 -10.736 1.00 24.12 H new ATOM 480 N HIS A 32 12.908 14.198 -8.845 1.00 44.41 N ATOM 481 CA HIS A 32 12.421 13.873 -7.509 1.00 31.42 C ATOM 482 C HIS A 32 11.605 12.584 -7.526 1.00 3.24 C ATOM 483 O HIS A 32 11.564 11.850 -6.540 1.00 61.32 O ATOM 484 CB HIS A 32 11.573 15.021 -6.959 1.00 45.40 C ATOM 485 CG HIS A 32 12.377 16.211 -6.537 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.248 16.806 -5.299 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.327 16.917 -7.195 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.082 17.828 -5.215 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.748 17.916 -6.352 1.00 13.13 N ATOM 0 H HIS A 32 12.418 14.971 -9.296 1.00 44.41 H new ATOM 0 HA HIS A 32 13.285 13.726 -6.860 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.856 15.329 -7.720 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.998 14.661 -6.106 1.00 45.40 H new ATOM 0 HD1 HIS A 32 11.609 16.504 -4.563 1.00 51.01 H new ATOM 0 HD2 HIS A 32 13.686 16.729 -8.196 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.199 18.480 -4.362 1.00 32.10 H new ATOM 497 N GLY A 33 10.955 12.316 -8.654 1.00 33.31 N ATOM 498 CA GLY A 33 10.149 11.116 -8.778 1.00 61.22 C ATOM 499 C GLY A 33 8.693 11.424 -9.071 1.00 53.41 C ATOM 500 O GLY A 33 7.800 10.692 -8.646 1.00 65.43 O ATOM 0 H GLY A 33 10.972 12.908 -9.484 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.553 10.491 -9.575 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.217 10.539 -7.856 1.00 61.22 H new ATOM 504 N ALA A 34 8.453 12.511 -9.797 1.00 30.25 N ATOM 505 CA ALA A 34 7.096 12.913 -10.146 1.00 10.41 C ATOM 506 C ALA A 34 6.835 12.731 -11.637 1.00 5.44 C ATOM 507 O ALA A 34 7.770 12.608 -12.428 1.00 62.42 O ATOM 508 CB ALA A 34 6.855 14.360 -9.738 1.00 71.43 C ATOM 0 H ALA A 34 9.181 13.129 -10.155 1.00 30.25 H new ATOM 0 HA ALA A 34 6.402 12.272 -9.603 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.838 14.648 -10.004 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.991 14.462 -8.661 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.563 15.007 -10.256 1.00 71.43 H new ATOM 514 N GLU A 35 5.561 12.713 -12.011 1.00 44.45 N ATOM 515 CA GLU A 35 5.178 12.544 -13.409 1.00 40.10 C ATOM 516 C GLU A 35 5.494 13.800 -14.215 1.00 65.31 C ATOM 517 O GLU A 35 6.016 13.721 -15.327 1.00 72.03 O ATOM 518 CB GLU A 35 3.687 12.216 -13.516 1.00 4.44 C ATOM 519 CG GLU A 35 3.160 12.243 -14.941 1.00 71.32 C ATOM 520 CD GLU A 35 1.896 11.422 -15.110 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.959 10.367 -15.774 1.00 70.20 O ATOM 522 OE2 GLU A 35 0.844 11.837 -14.580 1.00 34.44 O1- ATOM 0 H GLU A 35 4.776 12.813 -11.367 1.00 44.45 H new ATOM 0 HA GLU A 35 5.755 11.716 -13.820 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.509 11.229 -13.090 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.122 12.929 -12.915 1.00 4.44 H new ATOM 0 HG2 GLU A 35 2.961 13.275 -15.231 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.928 11.865 -15.616 1.00 71.32 H new ATOM 529 N SER A 36 5.172 14.957 -13.647 1.00 34.42 N ATOM 530 CA SER A 36 5.417 16.230 -14.315 1.00 13.32 C ATOM 531 C SER A 36 5.461 17.374 -13.305 1.00 32.22 C ATOM 532 O SER A 36 5.302 17.162 -12.103 1.00 5.00 O ATOM 533 CB SER A 36 4.333 16.499 -15.359 1.00 42.31 C ATOM 534 OG SER A 36 3.039 16.371 -14.796 1.00 73.25 O ATOM 0 H SER A 36 4.741 15.040 -12.726 1.00 34.42 H new ATOM 0 HA SER A 36 6.385 16.170 -14.813 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.458 17.502 -15.767 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.442 15.801 -16.189 1.00 42.31 H new ATOM 0 HG SER A 36 2.364 16.550 -15.484 1.00 73.25 H new ATOM 540 N GLY A 37 5.678 18.587 -13.803 1.00 23.42 N ATOM 541 CA GLY A 37 5.740 19.747 -12.932 1.00 64.32 C ATOM 542 C GLY A 37 5.495 21.044 -13.676 1.00 62.21 C ATOM 543 O GLY A 37 5.913 21.197 -14.824 1.00 53.32 O ATOM 0 H GLY A 37 5.812 18.788 -14.794 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.000 19.642 -12.138 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.718 19.786 -12.453 1.00 64.32 H new ATOM 547 N GLU A 38 4.814 21.980 -13.022 1.00 4.13 N ATOM 548 CA GLU A 38 4.512 23.270 -13.631 1.00 53.53 C ATOM 549 C GLU A 38 4.663 24.399 -12.616 1.00 45.35 C ATOM 550 O GLU A 38 4.595 24.176 -11.407 1.00 50.04 O ATOM 551 CB GLU A 38 3.094 23.270 -14.203 1.00 5.33 C ATOM 552 CG GLU A 38 2.026 22.914 -13.182 1.00 62.52 C ATOM 553 CD GLU A 38 0.638 22.846 -13.789 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.419 23.484 -14.840 1.00 32.51 O ATOM 555 OE2 GLU A 38 -0.229 22.157 -13.213 1.00 42.11 O1- ATOM 0 H GLU A 38 4.461 21.869 -12.071 1.00 4.13 H new ATOM 0 HA GLU A 38 5.222 23.435 -14.441 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.877 24.256 -14.614 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.045 22.562 -15.030 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.268 21.953 -12.729 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.033 23.654 -12.382 1.00 62.52 H new ATOM 562 N CYS A 39 4.868 25.614 -13.117 1.00 32.53 N ATOM 563 CA CYS A 39 5.030 26.779 -12.256 1.00 61.25 C ATOM 564 C CYS A 39 3.687 27.454 -11.997 1.00 34.24 C ATOM 565 O CYS A 39 2.948 27.770 -12.930 1.00 51.12 O ATOM 566 CB CYS A 39 6.001 27.776 -12.890 1.00 4.32 C ATOM 567 SG CYS A 39 7.754 27.297 -12.757 1.00 13.33 S ATOM 0 H CYS A 39 4.926 25.816 -14.115 1.00 32.53 H new ATOM 0 HA CYS A 39 5.437 26.442 -11.303 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.747 27.894 -13.943 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.865 28.749 -12.418 1.00 4.32 H new ATOM 695 N ALA A 48 6.551 29.481 -7.755 1.00 25.22 N ATOM 696 CA ALA A 48 6.828 28.214 -7.089 1.00 20.31 C ATOM 697 C ALA A 48 6.721 27.047 -8.066 1.00 62.03 C ATOM 698 O ALA A 48 6.138 27.177 -9.143 1.00 5.43 O ATOM 699 CB ALA A 48 5.879 28.014 -5.918 1.00 11.11 C ATOM 0 HA ALA A 48 7.850 28.246 -6.711 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.098 27.064 -5.431 1.00 11.11 H new ATOM 0 HB2 ALA A 48 6.007 28.827 -5.203 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.851 28.008 -6.280 1.00 11.11 H new ATOM 705 N CYS A 49 7.285 25.907 -7.683 1.00 64.13 N ATOM 706 CA CYS A 49 7.254 24.717 -8.524 1.00 15.45 C ATOM 707 C CYS A 49 6.220 23.716 -8.013 1.00 75.41 C ATOM 708 O CYS A 49 6.277 23.284 -6.862 1.00 63.42 O ATOM 709 CB CYS A 49 8.636 24.061 -8.569 1.00 71.42 C ATOM 710 SG CYS A 49 8.669 22.452 -9.421 1.00 55.34 S ATOM 0 H CYS A 49 7.770 25.782 -6.794 1.00 64.13 H new ATOM 0 HA CYS A 49 6.972 25.023 -9.531 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.331 24.737 -9.066 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.996 23.927 -7.549 1.00 71.42 H new ATOM 715 N TRP A 50 5.279 23.354 -8.877 1.00 1.42 N ATOM 716 CA TRP A 50 4.234 22.405 -8.513 1.00 74.15 C ATOM 717 C TRP A 50 4.566 21.007 -9.025 1.00 11.11 C ATOM 718 O TRP A 50 5.042 20.843 -10.148 1.00 1.23 O ATOM 719 CB TRP A 50 2.885 22.860 -9.075 1.00 4.25 C ATOM 720 CG TRP A 50 1.829 21.797 -9.018 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.592 20.828 -9.950 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.867 21.600 -7.977 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.541 20.039 -9.550 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.078 20.492 -8.343 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.597 22.250 -6.771 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -0.961 20.023 -7.545 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.436 21.784 -5.979 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.204 20.678 -6.368 1.00 20.44 C ATOM 0 H TRP A 50 5.218 23.703 -9.834 1.00 1.42 H new ATOM 0 HA TRP A 50 4.173 22.369 -7.425 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.543 23.732 -8.518 1.00 4.25 H new ATOM 0 HB3 TRP A 50 3.018 23.175 -10.110 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.149 20.701 -10.867 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.166 19.244 -10.068 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.185 23.102 -6.462 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.555 19.172 -7.844 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.655 22.280 -5.045 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.003 20.336 -5.727 1.00 20.44 H new ATOM 739 N CYS A 51 4.311 20.002 -8.193 1.00 52.11 N ATOM 740 CA CYS A 51 4.583 18.618 -8.560 1.00 24.11 C ATOM 741 C CYS A 51 3.317 17.772 -8.469 1.00 3.13 C ATOM 742 O CYS A 51 2.545 17.891 -7.517 1.00 42.43 O ATOM 743 CB CYS A 51 5.669 18.032 -7.655 1.00 64.12 C ATOM 744 SG CYS A 51 7.358 18.559 -8.083 1.00 12.42 S ATOM 0 H CYS A 51 3.916 20.121 -7.260 1.00 52.11 H new ATOM 0 HA CYS A 51 4.934 18.604 -9.592 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.461 18.318 -6.624 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.617 16.944 -7.701 1.00 64.12 H new ATOM 749 N VAL A 52 3.109 16.916 -9.464 1.00 54.44 N ATOM 750 CA VAL A 52 1.938 16.049 -9.496 1.00 1.41 C ATOM 751 C VAL A 52 2.269 14.659 -8.962 1.00 35.23 C ATOM 752 O VAL A 52 3.389 14.172 -9.117 1.00 32.43 O ATOM 753 CB VAL A 52 1.374 15.917 -10.923 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.435 15.375 -11.868 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.139 15.029 -10.928 1.00 52.22 C ATOM 0 H VAL A 52 3.737 16.804 -10.260 1.00 54.44 H new ATOM 0 HA VAL A 52 1.185 16.512 -8.858 1.00 1.41 H new ATOM 0 HB VAL A 52 1.082 16.907 -11.273 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.018 15.288 -12.872 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.287 16.054 -11.886 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.761 14.393 -11.525 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.246 14.947 -11.944 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.402 14.038 -10.559 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.625 15.465 -10.285 1.00 52.22 H new ATOM 765 N LYS A 53 1.286 14.023 -8.333 1.00 51.52 N ATOM 766 CA LYS A 53 1.470 12.688 -7.776 1.00 13.22 C ATOM 767 C LYS A 53 2.848 12.550 -7.137 1.00 64.34 C ATOM 768 O LYS A 53 3.527 11.538 -7.314 1.00 33.52 O ATOM 769 CB LYS A 53 1.294 11.630 -8.869 1.00 33.14 C ATOM 770 CG LYS A 53 2.330 11.721 -9.975 1.00 4.22 C ATOM 771 CD LYS A 53 2.435 10.418 -10.750 1.00 55.13 C ATOM 772 CE LYS A 53 3.843 9.847 -10.693 1.00 4.23 C ATOM 773 NZ LYS A 53 4.158 9.028 -11.896 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.353 14.411 -8.196 1.00 51.52 H new ATOM 0 HA LYS A 53 0.715 12.535 -7.005 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.344 10.640 -8.416 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.300 11.731 -9.304 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.066 12.530 -10.656 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.301 11.969 -9.546 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.731 9.693 -10.342 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.152 10.588 -11.789 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.562 10.662 -10.610 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.951 9.234 -9.798 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.637 8.152 -11.604 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.277 8.791 -12.395 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.780 9.568 -12.531 1.00 64.11 H new ATOM 787 N LEU A 54 3.254 13.573 -6.393 1.00 73.42 N ATOM 788 CA LEU A 54 4.551 13.566 -5.725 1.00 32.35 C ATOM 789 C LEU A 54 4.552 12.594 -4.549 1.00 41.42 C ATOM 790 O LEU A 54 3.629 12.563 -3.736 1.00 13.33 O ATOM 791 CB LEU A 54 4.906 14.972 -5.240 1.00 4.33 C ATOM 792 CG LEU A 54 6.397 15.294 -5.145 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.061 15.155 -6.506 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.608 16.694 -4.588 1.00 71.44 C ATOM 0 H LEU A 54 2.704 14.418 -6.237 1.00 73.42 H new ATOM 0 HA LEU A 54 5.301 13.238 -6.445 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.441 15.694 -5.911 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.460 15.118 -4.256 1.00 4.33 H new ATOM 0 HG LEU A 54 6.859 14.580 -4.463 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.122 15.388 -6.419 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.942 14.133 -6.866 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.595 15.844 -7.210 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.676 16.905 -4.528 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.131 17.422 -5.244 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.169 16.760 -3.593 1.00 71.44 H new ATOM 806 N PRO A 55 5.616 11.782 -4.453 1.00 2.22 N ATOM 807 CA PRO A 55 5.764 10.796 -3.379 1.00 52.23 C ATOM 808 C PRO A 55 6.019 11.449 -2.025 1.00 61.32 C ATOM 809 O PRO A 55 6.672 12.488 -1.938 1.00 73.55 O ATOM 810 CB PRO A 55 6.982 9.977 -3.814 1.00 12.32 C ATOM 811 CG PRO A 55 7.765 10.897 -4.686 1.00 4.22 C ATOM 812 CD PRO A 55 6.755 11.763 -5.387 1.00 52.32 C ATOM 0 HA PRO A 55 4.860 10.202 -3.244 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.568 9.652 -2.954 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.683 9.079 -4.354 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.455 11.501 -4.096 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.365 10.338 -5.404 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.142 12.765 -5.569 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.474 11.349 -6.355 1.00 52.32 H new ATOM 820 N LYS A 56 5.499 10.833 -0.969 1.00 71.02 N ATOM 821 CA LYS A 56 5.671 11.352 0.383 1.00 11.21 C ATOM 822 C LYS A 56 7.149 11.458 0.742 1.00 14.11 C ATOM 823 O LYS A 56 7.551 12.337 1.503 1.00 22.21 O ATOM 824 CB LYS A 56 4.953 10.453 1.392 1.00 30.52 C ATOM 825 CG LYS A 56 3.470 10.282 1.108 1.00 75.11 C ATOM 826 CD LYS A 56 2.728 9.746 2.321 1.00 40.13 C ATOM 827 CE LYS A 56 2.623 8.229 2.286 1.00 75.31 C ATOM 828 NZ LYS A 56 3.963 7.581 2.230 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.954 9.972 -1.023 1.00 71.02 H new ATOM 0 HA LYS A 56 5.234 12.350 0.420 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.429 9.472 1.395 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.077 10.871 2.391 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.042 11.240 0.813 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.336 9.601 0.268 1.00 75.11 H new ATOM 0 HD2 LYS A 56 3.244 10.055 3.230 1.00 40.13 H new ATOM 0 HD3 LYS A 56 1.729 10.180 2.358 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.088 7.882 3.170 1.00 75.31 H new ATOM 0 HE3 LYS A 56 2.036 7.926 1.419 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 3.890 6.603 2.575 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 4.306 7.577 1.248 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 4.630 8.110 2.828 1.00 44.22 H new ATOM 842 N SER A 57 7.954 10.556 0.188 1.00 2.13 N ATOM 843 CA SER A 57 9.387 10.547 0.451 1.00 33.33 C ATOM 844 C SER A 57 9.995 11.923 0.200 1.00 62.13 C ATOM 845 O SER A 57 10.918 12.343 0.898 1.00 23.33 O ATOM 846 CB SER A 57 10.083 9.502 -0.425 1.00 1.10 C ATOM 847 OG SER A 57 9.423 8.251 -0.347 1.00 53.21 O ATOM 0 H SER A 57 7.637 9.822 -0.446 1.00 2.13 H new ATOM 0 HA SER A 57 9.536 10.289 1.499 1.00 33.33 H new ATOM 0 HB2 SER A 57 10.100 9.844 -1.460 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.120 9.390 -0.109 1.00 1.10 H new ATOM 0 HG SER A 57 9.885 7.601 -0.916 1.00 53.21 H new ATOM 853 N GLU A 58 9.469 12.621 -0.802 1.00 1.11 N ATOM 854 CA GLU A 58 9.961 13.951 -1.145 1.00 12.11 C ATOM 855 C GLU A 58 9.406 15.000 -0.186 1.00 61.31 C ATOM 856 O GLU A 58 8.353 14.823 0.428 1.00 74.24 O ATOM 857 CB GLU A 58 9.576 14.305 -2.583 1.00 23.11 C ATOM 858 CG GLU A 58 10.324 13.495 -3.630 1.00 44.10 C ATOM 859 CD GLU A 58 11.827 13.665 -3.534 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.283 14.807 -3.322 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.547 12.654 -3.672 1.00 73.13 O1- ATOM 0 H GLU A 58 8.704 12.289 -1.389 1.00 1.11 H new ATOM 0 HA GLU A 58 11.048 13.943 -1.058 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.505 14.150 -2.712 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.767 15.365 -2.751 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.073 12.440 -3.516 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.991 13.796 -4.623 1.00 44.10 H new ATOM 868 N PRO A 59 10.131 16.121 -0.052 1.00 2.13 N ATOM 869 CA PRO A 59 9.732 17.221 0.830 1.00 51.42 C ATOM 870 C PRO A 59 8.504 17.961 0.314 1.00 2.41 C ATOM 871 O PRO A 59 8.156 17.862 -0.863 1.00 14.50 O ATOM 872 CB PRO A 59 10.954 18.143 0.822 1.00 51.43 C ATOM 873 CG PRO A 59 11.636 17.857 -0.471 1.00 64.20 C ATOM 874 CD PRO A 59 11.396 16.400 -0.752 1.00 62.41 C ATOM 0 HA PRO A 59 9.454 16.867 1.823 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.660 19.190 0.891 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.609 17.939 1.669 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.234 18.480 -1.270 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.703 18.071 -0.405 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.315 16.205 -1.821 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.209 15.779 -0.376 1.00 62.41 H new ATOM 882 N ILE A 60 7.849 18.705 1.202 1.00 53.33 N ATOM 883 CA ILE A 60 6.660 19.463 0.834 1.00 20.21 C ATOM 884 C ILE A 60 6.535 20.730 1.673 1.00 2.51 C ATOM 885 O ILE A 60 7.023 20.791 2.802 1.00 30.11 O ATOM 886 CB ILE A 60 5.382 18.620 1.003 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.339 17.990 2.396 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.308 17.547 -0.073 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.083 17.190 2.660 1.00 71.21 C ATOM 0 H ILE A 60 8.123 18.798 2.180 1.00 53.33 H new ATOM 0 HA ILE A 60 6.770 19.735 -0.216 1.00 20.21 H new ATOM 0 HB ILE A 60 4.517 19.275 0.895 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.206 17.341 2.519 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.422 18.778 3.145 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.399 16.960 0.060 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.295 18.018 -1.056 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.177 16.893 0.005 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.122 16.773 3.666 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.212 17.839 2.570 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.008 16.380 1.934 1.00 71.21 H new ATOM 901 N LYS A 61 5.877 21.739 1.115 1.00 32.50 N ATOM 902 CA LYS A 61 5.683 23.006 1.811 1.00 54.02 C ATOM 903 C LYS A 61 5.001 22.787 3.158 1.00 22.45 C ATOM 904 O LYS A 61 4.006 22.069 3.252 1.00 4.10 O ATOM 905 CB LYS A 61 4.849 23.961 0.954 1.00 71.21 C ATOM 906 CG LYS A 61 4.600 25.307 1.611 1.00 71.34 C ATOM 907 CD LYS A 61 5.900 26.051 1.870 1.00 5.13 C ATOM 908 CE LYS A 61 5.645 27.439 2.439 1.00 15.45 C ATOM 909 NZ LYS A 61 4.897 27.382 3.725 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.468 21.705 0.181 1.00 32.50 H new ATOM 0 HA LYS A 61 6.663 23.449 1.987 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.356 24.119 0.002 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.891 23.492 0.730 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.955 25.911 0.972 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.070 25.161 2.552 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.515 25.479 2.565 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.463 26.136 0.941 1.00 5.13 H new ATOM 0 HE2 LYS A 61 6.596 27.948 2.594 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.081 28.030 1.717 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 4.890 28.325 4.165 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 3.919 27.077 3.545 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 5.359 26.705 4.365 1.00 73.54 H new