USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 381 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 38 GLN : amide:sc= -9.91! C(o=-11!,f=-18!) USER MOD Set 1.2: A 42 LYS NZ :NH3+ -164:sc= -0.674 (180deg=-0.0651) USER MOD Single : A 23 THR OG1 : rot 23:sc= 0.16 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.694 USER MOD Single : A 35 LYS NZ :NH3+ -158:sc= -0.104 (180deg=-0.614) USER MOD Single : A 39 MET CE :methyl 167:sc= -3.75! (180deg=-4.26!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 141:sc= -3.31! (180deg=-5.62!) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.12 F(o=-1.3,f=-0.12) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.725 F(o=-2.3,f=-0.73) USER MOD Single : A 54 SER OG : rot 180:sc= -0.645 USER MOD Single : A 60 LYS NZ :NH3+ -105:sc= 0.572! (180deg=-1.39!) USER MOD Single : A 65 SER OG : rot -75:sc= 1.24 USER MOD Single : A 66 GLN : amide:sc= -1.59! X(o=-1.6!,f=-1.7) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 36:sc= -3.68! USER MOD Single : A 77 LYS NZ :NH3+ -168:sc= -0.448 (180deg=-0.713) USER MOD Single : A 78 HIS :FLIP no HE2:sc= -2.78! C(o=-5.6!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -4.028 4.970 16.236 1.00 12.87 N ATOM 2 CA THR A 23 -5.033 4.645 15.238 1.00 12.40 C ATOM 3 C THR A 23 -4.849 5.504 13.992 1.00 11.26 C ATOM 4 O THR A 23 -5.597 5.382 13.017 1.00 10.91 O ATOM 5 CB THR A 23 -6.453 4.824 15.805 1.00 13.02 C ATOM 6 OG1 THR A 23 -6.577 4.074 17.025 1.00 14.04 O ATOM 7 CG2 THR A 23 -7.500 4.359 14.803 1.00 13.11 C ATOM 0 HA THR A 23 -4.905 3.598 14.962 1.00 12.40 H new ATOM 0 HB THR A 23 -6.619 5.883 16.005 1.00 13.02 H new ATOM 0 HG1 THR A 23 -5.688 3.931 17.413 1.00 14.04 H new ATOM 0 HG21 THR A 23 -8.495 4.495 15.227 1.00 13.11 H new ATOM 0 HG22 THR A 23 -7.412 4.944 13.887 1.00 13.11 H new ATOM 0 HG23 THR A 23 -7.344 3.304 14.576 1.00 13.11 H new ATOM 13 N SER A 24 -3.845 6.363 14.026 1.00 10.84 N ATOM 14 CA SER A 24 -3.555 7.232 12.901 1.00 9.88 C ATOM 15 C SER A 24 -3.859 6.515 11.595 1.00 8.88 C ATOM 16 O SER A 24 -3.447 5.372 11.396 1.00 8.94 O ATOM 17 CB SER A 24 -2.089 7.661 12.919 1.00 10.08 C ATOM 18 OG SER A 24 -1.785 8.415 14.085 1.00 11.21 O ATOM 0 H SER A 24 -3.217 6.477 14.822 1.00 10.84 H new ATOM 0 HA SER A 24 -4.184 8.119 12.981 1.00 9.88 H new ATOM 0 HB2 SER A 24 -1.449 6.779 12.877 1.00 10.08 H new ATOM 0 HB3 SER A 24 -1.871 8.256 12.032 1.00 10.08 H new ATOM 0 HG SER A 24 -0.840 8.674 14.070 1.00 11.21 H new ATOM 24 N SER A 25 -4.583 7.183 10.714 1.00 8.15 N ATOM 25 CA SER A 25 -4.949 6.607 9.434 1.00 7.30 C ATOM 26 C SER A 25 -3.713 6.113 8.683 1.00 6.57 C ATOM 27 O SER A 25 -3.218 6.772 7.770 1.00 5.75 O ATOM 28 CB SER A 25 -5.698 7.642 8.606 1.00 6.88 C ATOM 29 OG SER A 25 -6.644 8.334 9.407 1.00 7.76 O ATOM 0 H SER A 25 -4.930 8.130 10.864 1.00 8.15 H new ATOM 0 HA SER A 25 -5.597 5.748 9.608 1.00 7.30 H new ATOM 0 HB2 SER A 25 -4.991 8.351 8.174 1.00 6.88 H new ATOM 0 HB3 SER A 25 -6.206 7.152 7.775 1.00 6.88 H new ATOM 0 HG SER A 25 -7.115 8.996 8.859 1.00 7.76 H new ATOM 35 N LEU A 26 -3.225 4.950 9.076 1.00 7.14 N ATOM 36 CA LEU A 26 -2.058 4.359 8.451 1.00 6.89 C ATOM 37 C LEU A 26 -2.309 2.896 8.129 1.00 6.55 C ATOM 38 O LEU A 26 -2.215 2.480 6.981 1.00 6.21 O ATOM 39 CB LEU A 26 -0.842 4.490 9.365 1.00 8.07 C ATOM 40 CG LEU A 26 -0.325 5.918 9.547 1.00 8.57 C ATOM 41 CD1 LEU A 26 0.869 5.933 10.483 1.00 8.82 C ATOM 42 CD2 LEU A 26 0.053 6.525 8.204 1.00 8.94 C ATOM 0 H LEU A 26 -3.624 4.393 9.832 1.00 7.14 H new ATOM 0 HA LEU A 26 -1.860 4.893 7.521 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -1.096 4.083 10.344 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -0.036 3.876 8.964 1.00 8.07 H new ATOM 0 HG LEU A 26 -1.122 6.518 9.987 1.00 8.57 H new ATOM 0 HD11 LEU A 26 1.225 6.956 10.602 1.00 8.82 H new ATOM 0 HD12 LEU A 26 0.575 5.536 11.454 1.00 8.82 H new ATOM 0 HD13 LEU A 26 1.666 5.318 10.066 1.00 8.82 H new ATOM 0 HD21 LEU A 26 0.419 7.541 8.354 1.00 8.94 H new ATOM 0 HD22 LEU A 26 0.834 5.923 7.740 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -0.823 6.546 7.555 1.00 8.94 H new ATOM 50 N GLU A 27 -2.637 2.127 9.143 1.00 6.94 N ATOM 51 CA GLU A 27 -2.901 0.709 8.968 1.00 7.02 C ATOM 52 C GLU A 27 -4.397 0.454 8.860 1.00 6.28 C ATOM 53 O GLU A 27 -4.830 -0.675 8.645 1.00 6.42 O ATOM 54 CB GLU A 27 -2.325 -0.100 10.124 1.00 8.04 C ATOM 55 CG GLU A 27 -3.109 0.047 11.419 1.00 8.35 C ATOM 56 CD GLU A 27 -2.815 -1.071 12.397 1.00 9.32 C ATOM 57 OE1 GLU A 27 -1.836 -0.951 13.167 1.00 9.81 O ATOM 58 OE2 GLU A 27 -3.568 -2.073 12.407 1.00 9.75 O ATOM 0 H GLU A 27 -2.729 2.458 10.103 1.00 6.94 H new ATOM 0 HA GLU A 27 -2.417 0.392 8.044 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -2.299 -1.153 9.842 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -1.294 0.210 10.296 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -2.867 1.004 11.881 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -4.176 0.061 11.196 1.00 8.35 H new ATOM 65 N THR A 28 -5.177 1.504 9.054 1.00 5.77 N ATOM 66 CA THR A 28 -6.623 1.427 8.978 1.00 5.34 C ATOM 67 C THR A 28 -7.153 2.650 8.253 1.00 4.42 C ATOM 68 O THR A 28 -8.265 3.125 8.506 1.00 4.45 O ATOM 69 CB THR A 28 -7.245 1.355 10.377 1.00 6.15 C ATOM 70 OG1 THR A 28 -6.408 0.572 11.231 1.00 6.89 O ATOM 71 CG2 THR A 28 -8.628 0.744 10.316 1.00 6.42 C ATOM 0 H THR A 28 -4.823 2.436 9.269 1.00 5.77 H new ATOM 0 HA THR A 28 -6.893 0.521 8.435 1.00 5.34 H new ATOM 0 HB THR A 28 -7.332 2.366 10.774 1.00 6.15 H new ATOM 0 HG1 THR A 28 -6.805 0.527 12.126 1.00 6.89 H new ATOM 0 HG21 THR A 28 -9.052 0.702 11.319 1.00 6.42 H new ATOM 0 HG22 THR A 28 -9.267 1.354 9.677 1.00 6.42 H new ATOM 0 HG23 THR A 28 -8.563 -0.264 9.907 1.00 6.42 H new ATOM 77 N ILE A 29 -6.332 3.163 7.362 1.00 4.01 N ATOM 78 CA ILE A 29 -6.670 4.351 6.595 1.00 3.56 C ATOM 79 C ILE A 29 -7.998 4.171 5.864 1.00 3.24 C ATOM 80 O ILE A 29 -8.552 3.071 5.814 1.00 3.39 O ATOM 81 CB ILE A 29 -5.576 4.706 5.572 1.00 3.83 C ATOM 82 CG1 ILE A 29 -4.255 4.016 5.922 1.00 4.31 C ATOM 83 CG2 ILE A 29 -5.386 6.213 5.511 1.00 4.34 C ATOM 84 CD1 ILE A 29 -3.058 4.553 5.167 1.00 5.20 C ATOM 0 H ILE A 29 -5.414 2.773 7.147 1.00 4.01 H new ATOM 0 HA ILE A 29 -6.755 5.169 7.310 1.00 3.56 H new ATOM 0 HB ILE A 29 -5.894 4.350 4.592 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -4.074 4.123 6.992 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -4.350 2.949 5.720 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -4.610 6.453 4.784 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -6.322 6.686 5.212 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -5.090 6.582 6.493 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -2.163 4.012 5.472 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -3.214 4.422 4.096 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -2.934 5.613 5.388 1.00 5.20 H new ATOM 91 N GLU A 30 -8.496 5.257 5.297 1.00 3.49 N ATOM 92 CA GLU A 30 -9.758 5.248 4.576 1.00 3.95 C ATOM 93 C GLU A 30 -9.639 4.560 3.219 1.00 4.11 C ATOM 94 O GLU A 30 -10.162 5.049 2.218 1.00 4.90 O ATOM 95 CB GLU A 30 -10.280 6.677 4.404 1.00 4.63 C ATOM 96 CG GLU A 30 -9.246 7.665 3.878 1.00 4.77 C ATOM 97 CD GLU A 30 -8.839 7.401 2.443 1.00 5.42 C ATOM 98 OE1 GLU A 30 -9.576 7.822 1.520 1.00 5.89 O ATOM 99 OE2 GLU A 30 -7.793 6.753 2.226 1.00 5.77 O ATOM 0 H GLU A 30 -8.038 6.168 5.323 1.00 3.49 H new ATOM 0 HA GLU A 30 -10.469 4.674 5.170 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -11.130 6.661 3.721 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -10.650 7.034 5.365 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -9.648 8.675 3.954 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -8.361 7.625 4.512 1.00 4.77 H new ATOM 106 N GLY A 31 -8.953 3.436 3.179 1.00 3.73 N ATOM 107 CA GLY A 31 -8.808 2.710 1.935 1.00 4.17 C ATOM 108 C GLY A 31 -7.922 1.527 2.143 1.00 3.45 C ATOM 109 O GLY A 31 -8.141 0.448 1.591 1.00 3.82 O ATOM 0 H GLY A 31 -8.492 3.010 3.983 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -9.785 2.386 1.576 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -8.387 3.362 1.169 1.00 4.17 H new ATOM 113 N VAL A 32 -6.913 1.741 2.946 1.00 2.72 N ATOM 114 CA VAL A 32 -5.992 0.704 3.289 1.00 2.24 C ATOM 115 C VAL A 32 -6.113 0.383 4.760 1.00 2.14 C ATOM 116 O VAL A 32 -6.211 1.275 5.602 1.00 2.77 O ATOM 117 CB VAL A 32 -4.541 1.094 2.990 1.00 2.31 C ATOM 118 CG1 VAL A 32 -4.394 2.595 2.801 1.00 2.61 C ATOM 119 CG2 VAL A 32 -3.672 0.631 4.122 1.00 2.78 C ATOM 0 H VAL A 32 -6.711 2.643 3.378 1.00 2.72 H new ATOM 0 HA VAL A 32 -6.243 -0.164 2.680 1.00 2.24 H new ATOM 0 HB VAL A 32 -4.235 0.616 2.060 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -3.352 2.835 2.591 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -5.016 2.919 1.967 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -4.708 3.109 3.710 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -2.636 0.903 3.920 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -3.998 1.105 5.048 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -3.750 -0.452 4.221 1.00 2.78 H new ATOM 125 N GLY A 33 -6.098 -0.893 5.050 1.00 1.69 N ATOM 126 CA GLY A 33 -6.221 -1.357 6.408 1.00 1.86 C ATOM 127 C GLY A 33 -6.724 -2.781 6.450 1.00 1.69 C ATOM 128 O GLY A 33 -6.223 -3.609 7.215 1.00 1.88 O ATOM 0 H GLY A 33 -6.001 -1.635 4.357 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -5.254 -1.294 6.907 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -6.905 -0.710 6.957 1.00 1.86 H new ATOM 132 N PRO A 34 -7.718 -3.099 5.614 1.00 1.60 N ATOM 133 CA PRO A 34 -8.281 -4.443 5.538 1.00 1.62 C ATOM 134 C PRO A 34 -7.246 -5.447 5.045 1.00 1.33 C ATOM 135 O PRO A 34 -6.435 -5.968 5.814 1.00 1.51 O ATOM 136 CB PRO A 34 -9.424 -4.287 4.522 1.00 1.79 C ATOM 137 CG PRO A 34 -9.058 -3.092 3.722 1.00 1.90 C ATOM 138 CD PRO A 34 -8.382 -2.169 4.683 1.00 1.84 C ATOM 0 HA PRO A 34 -8.614 -4.820 6.505 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.517 -5.172 3.892 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.383 -4.150 5.023 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -8.395 -3.357 2.898 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -9.941 -2.626 3.283 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -7.666 -1.517 4.183 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -9.096 -1.524 5.195 1.00 1.84 H new ATOM 146 N LYS A 35 -7.270 -5.697 3.752 1.00 1.11 N ATOM 147 CA LYS A 35 -6.342 -6.612 3.116 1.00 0.99 C ATOM 148 C LYS A 35 -5.467 -5.829 2.156 1.00 0.77 C ATOM 149 O LYS A 35 -4.492 -6.342 1.607 1.00 0.72 O ATOM 150 CB LYS A 35 -7.106 -7.710 2.378 1.00 1.27 C ATOM 151 CG LYS A 35 -8.186 -8.360 3.226 1.00 1.65 C ATOM 152 CD LYS A 35 -7.591 -9.117 4.402 1.00 2.10 C ATOM 153 CE LYS A 35 -6.975 -10.434 3.967 1.00 2.80 C ATOM 154 NZ LYS A 35 -7.979 -11.346 3.361 1.00 3.09 N ATOM 0 H LYS A 35 -7.937 -5.270 3.109 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.715 -7.089 3.870 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.561 -7.288 1.482 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.403 -8.475 2.048 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.871 -7.596 3.593 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.771 -9.043 2.611 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -6.832 -8.502 4.884 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.367 -9.305 5.144 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -6.179 -10.242 3.247 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -6.516 -10.921 4.827 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -7.637 -12.327 3.420 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.879 -11.262 3.875 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -8.124 -11.089 2.364 1.00 3.09 H new ATOM 168 N ARG A 36 -5.831 -4.569 1.985 1.00 0.85 N ATOM 169 CA ARG A 36 -5.162 -3.661 1.104 1.00 0.99 C ATOM 170 C ARG A 36 -3.652 -3.753 1.226 1.00 0.92 C ATOM 171 O ARG A 36 -2.961 -4.063 0.261 1.00 0.97 O ATOM 172 CB ARG A 36 -5.624 -2.271 1.484 1.00 1.30 C ATOM 173 CG ARG A 36 -5.057 -1.210 0.620 1.00 2.08 C ATOM 174 CD ARG A 36 -5.778 -1.181 -0.705 1.00 1.96 C ATOM 175 NE ARG A 36 -7.214 -1.003 -0.537 1.00 2.69 N ATOM 176 CZ ARG A 36 -8.131 -1.860 -0.977 1.00 3.46 C ATOM 177 NH1 ARG A 36 -7.770 -2.952 -1.650 1.00 3.76 N ATOM 178 NH2 ARG A 36 -9.410 -1.618 -0.755 1.00 4.32 N ATOM 0 H ARG A 36 -6.622 -4.150 2.474 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.405 -3.905 0.070 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -6.712 -2.230 1.432 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.347 -2.074 2.520 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -5.147 -0.242 1.113 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -3.994 -1.389 0.461 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -5.381 -0.371 -1.317 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.588 -2.110 -1.243 1.00 1.96 H new ATOM 0 HE ARG A 36 -7.537 -0.167 -0.050 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -6.783 -3.136 -1.832 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.480 -3.604 -1.984 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -9.690 -0.778 -0.249 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -10.118 -2.271 -1.090 1.00 4.32 H new ATOM 190 N ARG A 37 -3.140 -3.485 2.410 1.00 0.98 N ATOM 191 CA ARG A 37 -1.711 -3.553 2.630 1.00 1.15 C ATOM 192 C ARG A 37 -1.233 -4.946 2.304 1.00 0.98 C ATOM 193 O ARG A 37 -0.285 -5.133 1.541 1.00 1.10 O ATOM 194 CB ARG A 37 -1.364 -3.187 4.070 1.00 1.43 C ATOM 195 CG ARG A 37 -1.501 -1.705 4.344 1.00 1.65 C ATOM 196 CD ARG A 37 -0.217 -0.966 4.021 1.00 2.38 C ATOM 197 NE ARG A 37 -0.428 0.477 3.959 1.00 2.87 N ATOM 198 CZ ARG A 37 -0.665 1.231 5.030 1.00 3.44 C ATOM 199 NH1 ARG A 37 -0.672 0.685 6.236 1.00 3.74 N ATOM 200 NH2 ARG A 37 -0.893 2.528 4.900 1.00 4.10 N ATOM 0 H ARG A 37 -3.688 -3.220 3.229 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.211 -2.835 1.980 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.014 -3.740 4.748 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.342 -3.499 4.284 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.318 -1.297 3.749 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -1.760 -1.549 5.391 1.00 1.65 H new ATOM 0 HD2 ARG A 37 0.534 -1.192 4.778 1.00 2.38 H new ATOM 0 HD3 ARG A 37 0.176 -1.318 3.067 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.392 0.932 3.047 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -0.496 -0.314 6.345 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -0.854 1.263 7.057 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -0.888 2.956 3.974 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -1.074 3.099 5.725 1.00 4.10 H new ATOM 212 N GLN A 38 -1.912 -5.925 2.868 1.00 0.83 N ATOM 213 CA GLN A 38 -1.566 -7.301 2.617 1.00 0.84 C ATOM 214 C GLN A 38 -1.348 -7.503 1.143 1.00 0.68 C ATOM 215 O GLN A 38 -0.433 -8.200 0.744 1.00 0.73 O ATOM 216 CB GLN A 38 -2.656 -8.239 3.101 1.00 0.91 C ATOM 217 CG GLN A 38 -2.335 -8.903 4.418 1.00 1.48 C ATOM 218 CD GLN A 38 -1.053 -9.713 4.393 1.00 1.79 C ATOM 219 OE1 GLN A 38 -0.099 -9.393 3.684 1.00 2.13 O ATOM 220 NE2 GLN A 38 -1.025 -10.776 5.174 1.00 2.29 N ATOM 0 H GLN A 38 -2.702 -5.790 3.499 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.651 -7.529 3.165 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.587 -7.681 3.201 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.825 -9.008 2.347 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -2.257 -8.139 5.191 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -3.162 -9.556 4.697 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -1.836 -11.009 5.747 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -0.193 -11.365 5.204 1.00 2.29 H new ATOM 228 N MET A 39 -2.186 -6.886 0.332 1.00 0.59 N ATOM 229 CA MET A 39 -2.044 -7.017 -1.104 1.00 0.57 C ATOM 230 C MET A 39 -0.582 -6.831 -1.449 1.00 0.45 C ATOM 231 O MET A 39 0.061 -7.715 -2.009 1.00 0.46 O ATOM 232 CB MET A 39 -2.904 -5.992 -1.839 1.00 0.72 C ATOM 233 CG MET A 39 -4.378 -6.085 -1.489 1.00 0.86 C ATOM 234 SD MET A 39 -5.349 -4.719 -2.156 1.00 1.35 S ATOM 235 CE MET A 39 -5.247 -5.066 -3.910 1.00 2.17 C ATOM 0 H MET A 39 -2.961 -6.298 0.637 1.00 0.59 H new ATOM 0 HA MET A 39 -2.384 -8.004 -1.418 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.544 -4.990 -1.604 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.783 -6.130 -2.913 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.777 -7.026 -1.868 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.488 -6.106 -0.405 1.00 0.86 H new ATOM 0 HE1 MET A 39 -5.977 -4.458 -4.444 1.00 2.17 H new ATOM 0 HE2 MET A 39 -4.245 -4.831 -4.270 1.00 2.17 H new ATOM 0 HE3 MET A 39 -5.457 -6.121 -4.085 1.00 2.17 H new ATOM 245 N LEU A 40 -0.049 -5.685 -1.068 1.00 0.43 N ATOM 246 CA LEU A 40 1.346 -5.398 -1.306 1.00 0.39 C ATOM 247 C LEU A 40 2.178 -6.579 -0.862 1.00 0.32 C ATOM 248 O LEU A 40 2.852 -7.216 -1.652 1.00 0.33 O ATOM 249 CB LEU A 40 1.790 -4.172 -0.524 1.00 0.51 C ATOM 250 CG LEU A 40 1.122 -2.875 -0.958 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.458 -2.591 -2.408 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.383 -2.942 -0.764 1.00 0.91 C ATOM 0 H LEU A 40 -0.562 -4.942 -0.594 1.00 0.43 H new ATOM 0 HA LEU A 40 1.481 -5.208 -2.371 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.584 -4.336 0.534 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.870 -4.062 -0.626 1.00 0.51 H new ATOM 0 HG LEU A 40 1.500 -2.064 -0.335 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.979 -1.662 -2.717 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.538 -2.497 -2.519 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.099 -3.410 -3.032 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.833 -2.002 -1.082 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.791 -3.759 -1.359 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.607 -3.113 0.289 1.00 0.91 H new ATOM 260 N LEU A 41 2.063 -6.887 0.416 1.00 0.34 N ATOM 261 CA LEU A 41 2.825 -7.964 1.031 1.00 0.37 C ATOM 262 C LEU A 41 2.680 -9.273 0.275 1.00 0.36 C ATOM 263 O LEU A 41 3.629 -10.041 0.167 1.00 0.45 O ATOM 264 CB LEU A 41 2.415 -8.109 2.491 1.00 0.46 C ATOM 265 CG LEU A 41 2.829 -6.931 3.357 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.324 -6.766 3.329 1.00 0.99 C ATOM 267 CD2 LEU A 41 2.203 -5.677 2.834 1.00 0.91 C ATOM 0 H LEU A 41 1.440 -6.399 1.059 1.00 0.34 H new ATOM 0 HA LEU A 41 3.883 -7.705 0.986 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.333 -8.228 2.546 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.857 -9.020 2.895 1.00 0.46 H new ATOM 0 HG LEU A 41 2.499 -7.119 4.379 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.608 -5.919 3.953 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.797 -7.672 3.709 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.651 -6.588 2.305 1.00 0.99 H new ATOM 0 HD21 LEU A 41 2.502 -4.834 3.457 1.00 0.91 H new ATOM 0 HD22 LEU A 41 2.533 -5.506 1.809 1.00 0.91 H new ATOM 0 HD23 LEU A 41 1.118 -5.776 2.854 1.00 0.91 H new ATOM 275 N LYS A 42 1.498 -9.545 -0.223 1.00 0.40 N ATOM 276 CA LYS A 42 1.281 -10.743 -1.008 1.00 0.48 C ATOM 277 C LYS A 42 1.868 -10.531 -2.392 1.00 0.46 C ATOM 278 O LYS A 42 2.221 -11.477 -3.099 1.00 0.55 O ATOM 279 CB LYS A 42 -0.212 -11.059 -1.099 1.00 0.59 C ATOM 280 CG LYS A 42 -0.735 -11.805 0.114 1.00 0.75 C ATOM 281 CD LYS A 42 -0.148 -11.244 1.396 1.00 0.98 C ATOM 282 CE LYS A 42 -0.511 -12.105 2.594 1.00 1.27 C ATOM 283 NZ LYS A 42 -1.979 -12.167 2.811 1.00 1.83 N ATOM 0 H LYS A 42 0.673 -8.958 -0.101 1.00 0.40 H new ATOM 0 HA LYS A 42 1.772 -11.590 -0.529 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.768 -10.129 -1.214 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.398 -11.654 -1.993 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.822 -11.735 0.147 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.486 -12.863 0.029 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.936 -11.183 1.305 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.513 -10.229 1.552 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.124 -13.113 2.446 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -0.029 -11.706 3.487 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -2.174 -12.525 3.768 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -2.386 -11.215 2.708 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 -2.407 -12.805 2.110 1.00 1.83 H new ATOM 297 N TYR A 43 1.982 -9.267 -2.753 1.00 0.40 N ATOM 298 CA TYR A 43 2.519 -8.866 -4.043 1.00 0.42 C ATOM 299 C TYR A 43 4.047 -8.809 -4.020 1.00 0.42 C ATOM 300 O TYR A 43 4.711 -9.092 -5.023 1.00 0.55 O ATOM 301 CB TYR A 43 1.943 -7.500 -4.430 1.00 0.45 C ATOM 302 CG TYR A 43 0.551 -7.572 -5.014 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.385 -8.478 -4.524 1.00 0.71 C ATOM 304 CD2 TYR A 43 0.164 -6.731 -6.048 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.659 -8.542 -5.049 1.00 0.86 C ATOM 306 CE2 TYR A 43 -1.115 -6.787 -6.575 1.00 0.96 C ATOM 307 CZ TYR A 43 -2.020 -7.694 -6.071 1.00 0.93 C ATOM 308 OH TYR A 43 -3.297 -7.752 -6.588 1.00 1.17 O ATOM 0 H TYR A 43 1.704 -8.486 -2.159 1.00 0.40 H new ATOM 0 HA TYR A 43 2.229 -9.611 -4.784 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.925 -6.860 -3.548 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.607 -7.027 -5.153 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.109 -9.143 -3.719 1.00 0.71 H new ATOM 0 HD2 TYR A 43 0.873 -6.021 -6.448 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.371 -9.255 -4.659 1.00 0.86 H new ATOM 0 HE2 TYR A 43 -1.401 -6.123 -7.377 1.00 0.96 H new ATOM 0 HH TYR A 43 -3.391 -7.087 -7.302 1.00 1.17 H new ATOM 318 N MET A 44 4.604 -8.439 -2.877 1.00 0.34 N ATOM 319 CA MET A 44 6.041 -8.333 -2.714 1.00 0.40 C ATOM 320 C MET A 44 6.587 -9.478 -1.876 1.00 0.39 C ATOM 321 O MET A 44 7.748 -9.868 -2.003 1.00 0.52 O ATOM 322 CB MET A 44 6.387 -6.994 -2.073 1.00 0.42 C ATOM 323 CG MET A 44 5.493 -6.599 -0.901 1.00 0.44 C ATOM 324 SD MET A 44 6.026 -5.060 -0.134 1.00 0.96 S ATOM 325 CE MET A 44 5.890 -3.947 -1.533 1.00 1.37 C ATOM 0 H MET A 44 4.071 -8.205 -2.039 1.00 0.34 H new ATOM 0 HA MET A 44 6.505 -8.393 -3.699 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.421 -7.028 -1.729 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.330 -6.216 -2.835 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.465 -6.494 -1.249 1.00 0.44 H new ATOM 0 HG3 MET A 44 5.498 -7.395 -0.157 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.501 -2.986 -1.197 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.873 -3.804 -1.981 1.00 1.37 H new ATOM 0 HE3 MET A 44 5.212 -4.373 -2.273 1.00 1.37 H new ATOM 335 N GLY A 45 5.749 -9.993 -1.002 1.00 0.32 N ATOM 336 CA GLY A 45 6.131 -11.106 -0.168 1.00 0.40 C ATOM 337 C GLY A 45 6.936 -10.694 1.036 1.00 0.37 C ATOM 338 O GLY A 45 7.730 -11.475 1.559 1.00 0.51 O ATOM 0 H GLY A 45 4.798 -9.656 -0.852 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.234 -11.628 0.164 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.711 -11.814 -0.760 1.00 0.40 H new ATOM 342 N GLY A 46 6.739 -9.465 1.485 1.00 0.32 N ATOM 343 CA GLY A 46 7.451 -9.005 2.640 1.00 0.40 C ATOM 344 C GLY A 46 7.421 -7.512 2.777 1.00 0.32 C ATOM 345 O GLY A 46 7.779 -6.780 1.852 1.00 0.30 O ATOM 0 H GLY A 46 6.101 -8.787 1.068 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.019 -9.457 3.533 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.486 -9.340 2.582 1.00 0.40 H new ATOM 349 N LEU A 47 6.980 -7.054 3.922 1.00 0.33 N ATOM 350 CA LEU A 47 6.910 -5.633 4.181 1.00 0.32 C ATOM 351 C LEU A 47 8.221 -4.988 3.816 1.00 0.29 C ATOM 352 O LEU A 47 8.277 -3.818 3.449 1.00 0.30 O ATOM 353 CB LEU A 47 6.595 -5.362 5.644 1.00 0.43 C ATOM 354 CG LEU A 47 6.641 -3.892 6.050 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.606 -3.101 5.271 1.00 1.30 C ATOM 356 CD2 LEU A 47 6.418 -3.742 7.545 1.00 1.21 C ATOM 0 H LEU A 47 6.663 -7.643 4.692 1.00 0.33 H new ATOM 0 HA LEU A 47 6.110 -5.210 3.573 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.602 -5.754 5.865 1.00 0.43 H new ATOM 0 HB3 LEU A 47 7.302 -5.917 6.261 1.00 0.43 H new ATOM 0 HG LEU A 47 7.629 -3.497 5.814 1.00 0.67 H new ATOM 0 HD11 LEU A 47 5.648 -2.053 5.569 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.813 -3.183 4.204 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.612 -3.498 5.479 1.00 1.30 H new ATOM 0 HD21 LEU A 47 6.455 -2.686 7.814 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.443 -4.151 7.810 1.00 1.21 H new ATOM 0 HD23 LEU A 47 7.196 -4.281 8.085 1.00 1.21 H new ATOM 364 N GLN A 48 9.272 -5.757 3.927 1.00 0.36 N ATOM 365 CA GLN A 48 10.588 -5.272 3.587 1.00 0.41 C ATOM 366 C GLN A 48 10.514 -4.557 2.254 1.00 0.36 C ATOM 367 O GLN A 48 11.059 -3.468 2.076 1.00 0.38 O ATOM 368 CB GLN A 48 11.558 -6.436 3.470 1.00 0.57 C ATOM 369 CG GLN A 48 12.820 -6.271 4.297 1.00 0.76 C ATOM 370 CD GLN A 48 12.530 -6.246 5.784 1.00 1.41 C ATOM 371 OE1 GLN A 48 11.499 -6.966 6.203 1.00 2.15 O flip ATOM 372 NE2 GLN A 48 13.228 -5.589 6.556 1.00 2.02 N flip ATOM 0 H GLN A 48 9.245 -6.724 4.251 1.00 0.36 H new ATOM 0 HA GLN A 48 10.936 -4.593 4.365 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.051 -7.351 3.777 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.835 -6.561 2.423 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.507 -7.088 4.076 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.322 -5.347 4.011 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.014 -5.047 6.197 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.021 -5.587 7.555 1.00 2.02 H new ATOM 380 N GLY A 49 9.802 -5.176 1.330 1.00 0.44 N ATOM 381 CA GLY A 49 9.661 -4.624 0.009 1.00 0.51 C ATOM 382 C GLY A 49 8.692 -3.480 -0.014 1.00 0.45 C ATOM 383 O GLY A 49 8.713 -2.655 -0.927 1.00 0.55 O ATOM 0 H GLY A 49 9.315 -6.060 1.477 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.633 -4.285 -0.349 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.322 -5.401 -0.676 1.00 0.51 H new ATOM 387 N LEU A 50 7.862 -3.416 1.004 1.00 0.37 N ATOM 388 CA LEU A 50 6.867 -2.370 1.102 1.00 0.43 C ATOM 389 C LEU A 50 7.509 -1.125 1.674 1.00 0.40 C ATOM 390 O LEU A 50 7.405 -0.038 1.117 1.00 0.56 O ATOM 391 CB LEU A 50 5.689 -2.826 1.959 1.00 0.46 C ATOM 392 CG LEU A 50 4.774 -1.706 2.429 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.392 -0.815 1.259 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.528 -2.270 3.093 1.00 0.59 C ATOM 0 H LEU A 50 7.857 -4.079 1.779 1.00 0.37 H new ATOM 0 HA LEU A 50 6.479 -2.144 0.109 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.099 -3.544 1.389 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.075 -3.352 2.832 1.00 0.46 H new ATOM 0 HG LEU A 50 5.312 -1.109 3.165 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.737 -0.017 1.608 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.292 -0.381 0.823 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.873 -1.407 0.505 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.888 -1.451 3.421 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.985 -2.891 2.380 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.816 -2.873 3.954 1.00 0.59 H new ATOM 402 N ARG A 51 8.192 -1.295 2.784 1.00 0.31 N ATOM 403 CA ARG A 51 8.888 -0.198 3.410 1.00 0.40 C ATOM 404 C ARG A 51 9.994 0.249 2.481 1.00 0.42 C ATOM 405 O ARG A 51 10.546 1.339 2.601 1.00 0.61 O ATOM 406 CB ARG A 51 9.425 -0.634 4.754 1.00 0.46 C ATOM 407 CG ARG A 51 8.310 -0.860 5.744 1.00 0.70 C ATOM 408 CD ARG A 51 8.834 -1.139 7.135 1.00 0.88 C ATOM 409 NE ARG A 51 7.879 -0.741 8.166 1.00 1.60 N ATOM 410 CZ ARG A 51 8.187 0.046 9.197 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.417 0.521 9.323 1.00 2.53 N ATOM 412 NH2 ARG A 51 7.263 0.358 10.091 1.00 3.08 N ATOM 0 H ARG A 51 8.279 -2.187 3.272 1.00 0.31 H new ATOM 0 HA ARG A 51 8.215 0.641 3.587 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.002 -1.552 4.637 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.107 0.124 5.139 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.664 0.018 5.769 1.00 0.70 H new ATOM 0 HG3 ARG A 51 7.696 -1.698 5.413 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.053 -2.202 7.234 1.00 0.88 H new ATOM 0 HD3 ARG A 51 9.772 -0.605 7.284 1.00 0.88 H new ATOM 0 HE ARG A 51 6.922 -1.085 8.093 1.00 1.60 H new ATOM 0 HH11 ARG A 51 10.128 0.285 8.631 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.653 1.123 10.112 1.00 2.53 H new ATOM 0 HH21 ARG A 51 6.314 -0.004 9.992 1.00 3.08 H new ATOM 0 HH22 ARG A 51 7.499 0.960 10.880 1.00 3.08 H new ATOM 424 N ASN A 52 10.320 -0.641 1.560 1.00 0.40 N ATOM 425 CA ASN A 52 11.319 -0.365 0.540 1.00 0.51 C ATOM 426 C ASN A 52 10.603 0.145 -0.697 1.00 0.47 C ATOM 427 O ASN A 52 11.218 0.594 -1.670 1.00 0.65 O ATOM 428 CB ASN A 52 12.127 -1.619 0.198 1.00 0.68 C ATOM 429 CG ASN A 52 13.241 -1.893 1.194 1.00 1.02 C ATOM 430 OD1 ASN A 52 13.034 -1.504 2.444 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.284 -2.452 0.841 1.00 1.39 N flip ATOM 0 H ASN A 52 9.903 -1.570 1.497 1.00 0.40 H new ATOM 0 HA ASN A 52 12.019 0.382 0.914 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.458 -2.478 0.163 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.556 -1.509 -0.798 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.406 -2.737 -0.131 1.00 1.39 H new ATOM 0 HD22 ASN A 52 15.023 -2.629 1.521 1.00 1.39 H new ATOM 437 N ALA A 53 9.287 0.077 -0.632 1.00 0.39 N ATOM 438 CA ALA A 53 8.426 0.512 -1.716 1.00 0.35 C ATOM 439 C ALA A 53 7.644 1.743 -1.310 1.00 0.32 C ATOM 440 O ALA A 53 6.692 1.660 -0.543 1.00 0.50 O ATOM 441 CB ALA A 53 7.460 -0.594 -2.107 1.00 0.38 C ATOM 0 H ALA A 53 8.782 -0.283 0.178 1.00 0.39 H new ATOM 0 HA ALA A 53 9.057 0.754 -2.571 1.00 0.35 H new ATOM 0 HB1 ALA A 53 6.823 -0.249 -2.921 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.022 -1.470 -2.432 1.00 0.38 H new ATOM 0 HB3 ALA A 53 6.842 -0.857 -1.249 1.00 0.38 H new ATOM 447 N SER A 54 8.043 2.887 -1.810 1.00 0.27 N ATOM 448 CA SER A 54 7.347 4.101 -1.496 1.00 0.28 C ATOM 449 C SER A 54 6.230 4.272 -2.507 1.00 0.22 C ATOM 450 O SER A 54 5.951 3.358 -3.281 1.00 0.26 O ATOM 451 CB SER A 54 8.321 5.272 -1.519 1.00 0.38 C ATOM 452 OG SER A 54 9.507 4.939 -0.810 1.00 0.86 O ATOM 0 H SER A 54 8.843 2.998 -2.433 1.00 0.27 H new ATOM 0 HA SER A 54 6.916 4.062 -0.496 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.565 5.531 -2.549 1.00 0.38 H new ATOM 0 HB3 SER A 54 7.856 6.150 -1.071 1.00 0.38 H new ATOM 0 HG SER A 54 10.126 5.698 -0.833 1.00 0.86 H new ATOM 458 N VAL A 55 5.614 5.427 -2.525 1.00 0.23 N ATOM 459 CA VAL A 55 4.526 5.670 -3.444 1.00 0.23 C ATOM 460 C VAL A 55 4.878 5.139 -4.822 1.00 0.24 C ATOM 461 O VAL A 55 4.066 4.521 -5.496 1.00 0.28 O ATOM 462 CB VAL A 55 4.227 7.169 -3.533 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.926 7.574 -4.964 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.078 7.534 -2.609 1.00 0.35 C ATOM 0 H VAL A 55 5.845 6.213 -1.917 1.00 0.23 H new ATOM 0 HA VAL A 55 3.641 5.153 -3.074 1.00 0.23 H new ATOM 0 HB VAL A 55 5.112 7.718 -3.211 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.717 8.643 -5.003 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.786 7.349 -5.594 1.00 0.37 H new ATOM 0 HG13 VAL A 55 3.058 7.021 -5.324 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.877 8.603 -2.683 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.187 6.976 -2.898 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.344 7.285 -1.582 1.00 0.35 H new ATOM 470 N GLU A 56 6.115 5.368 -5.207 1.00 0.28 N ATOM 471 CA GLU A 56 6.617 4.949 -6.499 1.00 0.36 C ATOM 472 C GLU A 56 6.353 3.475 -6.758 1.00 0.35 C ATOM 473 O GLU A 56 5.730 3.106 -7.752 1.00 0.46 O ATOM 474 CB GLU A 56 8.110 5.190 -6.537 1.00 0.43 C ATOM 475 CG GLU A 56 8.740 5.019 -5.177 1.00 0.55 C ATOM 476 CD GLU A 56 9.038 6.347 -4.522 1.00 1.07 C ATOM 477 OE1 GLU A 56 8.088 6.980 -4.018 1.00 1.90 O ATOM 478 OE2 GLU A 56 10.213 6.765 -4.508 1.00 1.37 O ATOM 0 H GLU A 56 6.804 5.852 -4.631 1.00 0.28 H new ATOM 0 HA GLU A 56 6.102 5.525 -7.268 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.572 4.498 -7.241 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.306 6.197 -6.904 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.072 4.441 -4.538 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.663 4.447 -5.274 1.00 0.55 H new ATOM 485 N GLU A 57 6.823 2.637 -5.854 1.00 0.29 N ATOM 486 CA GLU A 57 6.674 1.214 -5.987 1.00 0.34 C ATOM 487 C GLU A 57 5.270 0.792 -5.619 1.00 0.30 C ATOM 488 O GLU A 57 4.624 0.026 -6.333 1.00 0.36 O ATOM 489 CB GLU A 57 7.668 0.537 -5.079 1.00 0.39 C ATOM 490 CG GLU A 57 8.932 0.107 -5.785 1.00 0.71 C ATOM 491 CD GLU A 57 9.577 1.230 -6.568 1.00 1.09 C ATOM 492 OE1 GLU A 57 10.327 2.027 -5.968 1.00 1.59 O ATOM 493 OE2 GLU A 57 9.317 1.333 -7.783 1.00 1.54 O ATOM 0 H GLU A 57 7.317 2.930 -5.011 1.00 0.29 H new ATOM 0 HA GLU A 57 6.857 0.925 -7.022 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.928 1.216 -4.267 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.199 -0.337 -4.626 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.642 -0.272 -5.050 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.703 -0.717 -6.461 1.00 0.71 H new ATOM 500 N ILE A 58 4.806 1.288 -4.493 1.00 0.24 N ATOM 501 CA ILE A 58 3.483 0.976 -4.034 1.00 0.24 C ATOM 502 C ILE A 58 2.489 1.334 -5.115 1.00 0.27 C ATOM 503 O ILE A 58 1.437 0.719 -5.246 1.00 0.36 O ATOM 504 CB ILE A 58 3.148 1.740 -2.747 1.00 0.21 C ATOM 505 CG1 ILE A 58 3.978 1.200 -1.583 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.669 1.631 -2.449 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.102 2.164 -0.424 1.00 0.30 C ATOM 0 H ILE A 58 5.333 1.911 -3.881 1.00 0.24 H new ATOM 0 HA ILE A 58 3.431 -0.090 -3.815 1.00 0.24 H new ATOM 0 HB ILE A 58 3.395 2.793 -2.883 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.528 0.274 -1.227 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.976 0.951 -1.945 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.441 2.177 -1.533 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.099 2.055 -3.276 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.400 0.582 -2.323 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.704 1.711 0.363 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.581 3.082 -0.764 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.110 2.394 -0.035 1.00 0.30 H new ATOM 514 N ALA A 59 2.842 2.326 -5.907 1.00 0.24 N ATOM 515 CA ALA A 59 1.978 2.760 -6.990 1.00 0.28 C ATOM 516 C ALA A 59 2.032 1.777 -8.155 1.00 0.34 C ATOM 517 O ALA A 59 1.861 2.161 -9.313 1.00 0.43 O ATOM 518 CB ALA A 59 2.367 4.153 -7.452 1.00 0.29 C ATOM 0 H ALA A 59 3.716 2.845 -5.823 1.00 0.24 H new ATOM 0 HA ALA A 59 0.954 2.790 -6.618 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.710 4.464 -8.264 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.272 4.852 -6.621 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.399 4.145 -7.803 1.00 0.29 H new ATOM 524 N LYS A 60 2.261 0.507 -7.853 1.00 0.34 N ATOM 525 CA LYS A 60 2.338 -0.516 -8.885 1.00 0.42 C ATOM 526 C LYS A 60 1.311 -1.592 -8.608 1.00 0.42 C ATOM 527 O LYS A 60 1.449 -2.749 -9.021 1.00 0.51 O ATOM 528 CB LYS A 60 3.739 -1.127 -8.956 1.00 0.49 C ATOM 529 CG LYS A 60 4.665 -0.397 -9.912 1.00 0.61 C ATOM 530 CD LYS A 60 4.935 1.031 -9.464 1.00 0.60 C ATOM 531 CE LYS A 60 5.598 1.846 -10.564 1.00 0.75 C ATOM 532 NZ LYS A 60 5.947 3.217 -10.107 1.00 1.10 N ATOM 0 H LYS A 60 2.396 0.161 -6.903 1.00 0.34 H new ATOM 0 HA LYS A 60 2.128 -0.052 -9.849 1.00 0.42 H new ATOM 0 HB2 LYS A 60 4.180 -1.123 -7.959 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.658 -2.169 -9.264 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.608 -0.938 -9.987 1.00 0.61 H new ATOM 0 HG3 LYS A 60 4.223 -0.387 -10.908 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.998 1.505 -9.173 1.00 0.60 H new ATOM 0 HD3 LYS A 60 5.575 1.021 -8.581 1.00 0.60 H new ATOM 0 HE2 LYS A 60 6.500 1.335 -10.900 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.929 1.909 -11.422 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 5.275 3.899 -10.512 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 5.901 3.259 -9.069 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.910 3.453 -10.420 1.00 1.10 H new ATOM 546 N VAL A 61 0.275 -1.192 -7.900 1.00 0.39 N ATOM 547 CA VAL A 61 -0.795 -2.087 -7.537 1.00 0.43 C ATOM 548 C VAL A 61 -2.123 -1.475 -7.977 1.00 0.50 C ATOM 549 O VAL A 61 -2.130 -0.419 -8.603 1.00 0.58 O ATOM 550 CB VAL A 61 -0.790 -2.363 -6.010 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.516 -3.833 -5.730 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.245 -1.511 -5.297 1.00 0.35 C ATOM 0 H VAL A 61 0.155 -0.237 -7.562 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.654 -3.044 -8.040 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.778 -2.102 -5.630 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.517 -4.005 -4.654 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.291 -4.443 -6.195 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.456 -4.106 -6.140 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.222 -1.729 -4.229 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.236 -1.735 -5.692 1.00 0.35 H new ATOM 0 HG23 VAL A 61 0.021 -0.456 -5.457 1.00 0.35 H new ATOM 558 N PRO A 62 -3.241 -2.163 -7.724 1.00 0.56 N ATOM 559 CA PRO A 62 -4.593 -1.698 -8.069 1.00 0.66 C ATOM 560 C PRO A 62 -4.795 -0.207 -7.786 1.00 0.71 C ATOM 561 O PRO A 62 -3.855 0.577 -7.851 1.00 1.49 O ATOM 562 CB PRO A 62 -5.497 -2.560 -7.161 1.00 0.75 C ATOM 563 CG PRO A 62 -4.577 -3.427 -6.361 1.00 0.72 C ATOM 564 CD PRO A 62 -3.287 -3.475 -7.108 1.00 0.62 C ATOM 0 HA PRO A 62 -4.806 -1.803 -9.133 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.106 -1.933 -6.510 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.183 -3.164 -7.755 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.431 -3.019 -5.361 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.993 -4.427 -6.240 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.438 -3.643 -6.445 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.275 -4.274 -7.850 1.00 0.62 H new ATOM 572 N GLY A 63 -6.026 0.195 -7.493 1.00 0.68 N ATOM 573 CA GLY A 63 -6.294 1.586 -7.194 1.00 0.65 C ATOM 574 C GLY A 63 -5.123 2.258 -6.505 1.00 0.48 C ATOM 575 O GLY A 63 -4.975 3.484 -6.561 1.00 0.52 O ATOM 0 H GLY A 63 -6.841 -0.417 -7.458 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.524 2.117 -8.118 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.177 1.656 -6.558 1.00 0.65 H new ATOM 579 N ILE A 64 -4.298 1.459 -5.843 1.00 0.39 N ATOM 580 CA ILE A 64 -3.132 1.966 -5.159 1.00 0.30 C ATOM 581 C ILE A 64 -2.258 2.756 -6.113 1.00 0.39 C ATOM 582 O ILE A 64 -1.310 2.229 -6.699 1.00 0.41 O ATOM 583 CB ILE A 64 -2.298 0.835 -4.536 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.213 -0.231 -3.947 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.375 1.393 -3.469 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.499 -1.226 -3.058 1.00 0.42 C ATOM 0 H ILE A 64 -4.422 0.449 -5.769 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.489 2.615 -4.359 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.689 0.376 -5.315 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.000 0.257 -3.372 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.700 -0.769 -4.761 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.789 0.583 -3.035 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.704 2.127 -3.916 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.968 1.871 -2.689 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.216 -1.953 -2.676 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.730 -1.742 -3.633 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.036 -0.701 -2.223 1.00 0.42 H new ATOM 593 N SER A 65 -2.589 4.016 -6.277 1.00 0.58 N ATOM 594 CA SER A 65 -1.853 4.895 -7.151 1.00 0.80 C ATOM 595 C SER A 65 -1.142 5.943 -6.329 1.00 0.98 C ATOM 596 O SER A 65 0.075 5.918 -6.155 1.00 1.90 O ATOM 597 CB SER A 65 -2.838 5.557 -8.086 1.00 0.75 C ATOM 598 OG SER A 65 -3.965 6.026 -7.364 1.00 1.17 O ATOM 0 H SER A 65 -3.378 4.460 -5.807 1.00 0.58 H new ATOM 0 HA SER A 65 -1.112 4.335 -7.721 1.00 0.80 H new ATOM 0 HB2 SER A 65 -2.357 6.388 -8.602 1.00 0.75 H new ATOM 0 HB3 SER A 65 -3.157 4.848 -8.850 1.00 0.75 H new ATOM 0 HG SER A 65 -4.536 5.268 -7.121 1.00 1.17 H new ATOM 604 N GLN A 66 -1.936 6.857 -5.824 1.00 0.76 N ATOM 605 CA GLN A 66 -1.457 7.922 -4.981 1.00 0.75 C ATOM 606 C GLN A 66 -2.259 7.891 -3.700 1.00 0.61 C ATOM 607 O GLN A 66 -1.725 7.721 -2.607 1.00 0.69 O ATOM 608 CB GLN A 66 -1.622 9.270 -5.684 1.00 0.79 C ATOM 609 CG GLN A 66 -0.565 9.535 -6.742 1.00 1.07 C ATOM 610 CD GLN A 66 0.841 9.497 -6.180 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.784 9.095 -6.860 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.999 9.926 -4.941 1.00 1.26 N ATOM 0 H GLN A 66 -2.942 6.881 -5.989 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.397 7.789 -4.765 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -2.607 9.311 -6.148 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -1.587 10.066 -4.940 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.656 8.793 -7.535 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.745 10.510 -7.195 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.193 10.252 -4.408 1.00 1.26 H new ATOM 0 HE22 GLN A 66 1.927 9.931 -4.518 1.00 1.26 H new ATOM 620 N GLY A 67 -3.564 7.968 -3.861 1.00 0.48 N ATOM 621 CA GLY A 67 -4.440 7.943 -2.717 1.00 0.48 C ATOM 622 C GLY A 67 -4.083 6.807 -1.786 1.00 0.41 C ATOM 623 O GLY A 67 -3.960 6.992 -0.582 1.00 0.55 O ATOM 0 H GLY A 67 -4.033 8.047 -4.763 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.373 8.891 -2.183 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.473 7.836 -3.048 1.00 0.48 H new ATOM 627 N LEU A 68 -3.925 5.618 -2.344 1.00 0.27 N ATOM 628 CA LEU A 68 -3.576 4.456 -1.546 1.00 0.24 C ATOM 629 C LEU A 68 -2.075 4.374 -1.386 1.00 0.19 C ATOM 630 O LEU A 68 -1.565 4.218 -0.281 1.00 0.19 O ATOM 631 CB LEU A 68 -4.105 3.177 -2.191 1.00 0.27 C ATOM 632 CG LEU A 68 -4.577 2.102 -1.213 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.503 1.804 -0.194 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.868 2.519 -0.528 1.00 0.42 C ATOM 0 H LEU A 68 -4.032 5.433 -3.341 1.00 0.27 H new ATOM 0 HA LEU A 68 -4.037 4.560 -0.564 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.935 3.437 -2.848 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.321 2.755 -2.819 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.776 1.192 -1.779 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.857 1.036 0.494 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.607 1.450 -0.703 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.269 2.711 0.364 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.183 1.737 0.163 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.705 3.445 0.023 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.644 2.674 -1.278 1.00 0.42 H new ATOM 642 N ALA A 69 -1.368 4.491 -2.497 1.00 0.19 N ATOM 643 CA ALA A 69 0.080 4.416 -2.467 1.00 0.18 C ATOM 644 C ALA A 69 0.613 5.284 -1.346 1.00 0.15 C ATOM 645 O ALA A 69 1.215 4.785 -0.399 1.00 0.20 O ATOM 646 CB ALA A 69 0.679 4.832 -3.803 1.00 0.24 C ATOM 0 H ALA A 69 -1.770 4.637 -3.423 1.00 0.19 H new ATOM 0 HA ALA A 69 0.371 3.382 -2.285 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.766 4.766 -3.751 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.312 4.170 -4.588 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.388 5.858 -4.028 1.00 0.24 H new ATOM 652 N GLU A 70 0.361 6.581 -1.441 1.00 0.18 N ATOM 653 CA GLU A 70 0.803 7.514 -0.421 1.00 0.21 C ATOM 654 C GLU A 70 0.398 6.986 0.945 1.00 0.21 C ATOM 655 O GLU A 70 1.213 6.858 1.856 1.00 0.25 O ATOM 656 CB GLU A 70 0.162 8.881 -0.658 1.00 0.28 C ATOM 657 CG GLU A 70 0.357 9.413 -2.053 1.00 0.39 C ATOM 658 CD GLU A 70 -0.250 10.784 -2.224 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.227 11.574 -1.255 1.00 0.81 O ATOM 660 OE2 GLU A 70 -0.767 11.079 -3.320 1.00 1.10 O ATOM 0 H GLU A 70 -0.147 7.009 -2.215 1.00 0.18 H new ATOM 0 HA GLU A 70 1.887 7.619 -0.466 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.906 8.811 -0.452 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.577 9.594 0.054 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.422 9.457 -2.279 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.092 8.725 -2.770 1.00 0.39 H new ATOM 667 N LYS A 71 -0.869 6.642 1.048 1.00 0.23 N ATOM 668 CA LYS A 71 -1.442 6.125 2.273 1.00 0.28 C ATOM 669 C LYS A 71 -0.603 4.979 2.806 1.00 0.30 C ATOM 670 O LYS A 71 -0.365 4.861 4.009 1.00 0.41 O ATOM 671 CB LYS A 71 -2.872 5.682 1.989 1.00 0.32 C ATOM 672 CG LYS A 71 -3.871 6.822 2.042 1.00 0.52 C ATOM 673 CD LYS A 71 -3.257 8.144 1.584 1.00 0.42 C ATOM 674 CE LYS A 71 -4.315 9.099 1.059 1.00 0.56 C ATOM 675 NZ LYS A 71 -3.766 10.458 0.817 1.00 1.08 N ATOM 0 H LYS A 71 -1.535 6.714 0.278 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.454 6.900 3.039 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.913 5.217 1.004 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.160 4.920 2.713 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.728 6.583 1.412 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.245 6.929 3.060 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.728 8.608 2.416 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.519 7.953 0.805 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.731 8.705 0.131 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.135 9.161 1.775 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.520 11.078 0.459 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.392 10.845 1.707 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.001 10.403 0.115 1.00 1.08 H new ATOM 689 N ILE A 72 -0.158 4.131 1.898 1.00 0.23 N ATOM 690 CA ILE A 72 0.680 2.999 2.257 1.00 0.25 C ATOM 691 C ILE A 72 2.074 3.492 2.571 1.00 0.24 C ATOM 692 O ILE A 72 2.750 2.993 3.466 1.00 0.29 O ATOM 693 CB ILE A 72 0.758 1.973 1.113 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.639 1.506 0.735 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.618 0.782 1.500 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.644 0.351 -0.246 1.00 0.34 C ATOM 0 H ILE A 72 -0.363 4.204 0.902 1.00 0.23 H new ATOM 0 HA ILE A 72 0.239 2.512 3.127 1.00 0.25 H new ATOM 0 HB ILE A 72 1.220 2.459 0.254 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.171 1.208 1.638 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.189 2.342 0.303 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.654 0.075 0.671 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.628 1.122 1.731 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.190 0.294 2.376 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.673 0.069 -0.471 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.141 0.652 -1.165 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.122 -0.500 0.192 1.00 0.34 H new ATOM 703 N PHE A 73 2.468 4.505 1.839 1.00 0.22 N ATOM 704 CA PHE A 73 3.777 5.099 1.986 1.00 0.25 C ATOM 705 C PHE A 73 3.965 5.671 3.389 1.00 0.31 C ATOM 706 O PHE A 73 4.929 5.348 4.082 1.00 0.41 O ATOM 707 CB PHE A 73 3.940 6.191 0.923 1.00 0.28 C ATOM 708 CG PHE A 73 4.995 7.212 1.232 1.00 0.34 C ATOM 709 CD1 PHE A 73 4.687 8.341 1.970 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.298 7.037 0.790 1.00 0.54 C ATOM 711 CE1 PHE A 73 5.657 9.280 2.264 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.273 7.974 1.079 1.00 0.66 C ATOM 713 CZ PHE A 73 6.945 9.110 1.787 1.00 0.64 C ATOM 0 H PHE A 73 1.889 4.943 1.122 1.00 0.22 H new ATOM 0 HA PHE A 73 4.542 4.335 1.846 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.178 5.719 -0.030 1.00 0.28 H new ATOM 0 HB3 PHE A 73 2.985 6.701 0.796 1.00 0.28 H new ATOM 0 HD1 PHE A 73 3.676 8.490 2.320 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.554 6.160 0.214 1.00 0.54 H new ATOM 0 HE1 PHE A 73 5.411 10.144 2.864 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.290 7.816 0.751 1.00 0.66 H new ATOM 0 HZ PHE A 73 7.693 9.867 1.970 1.00 0.64 H new ATOM 723 N TRP A 74 3.023 6.496 3.813 1.00 0.34 N ATOM 724 CA TRP A 74 3.080 7.137 5.121 1.00 0.45 C ATOM 725 C TRP A 74 3.284 6.133 6.250 1.00 0.48 C ATOM 726 O TRP A 74 4.181 6.285 7.074 1.00 0.64 O ATOM 727 CB TRP A 74 1.797 7.925 5.381 1.00 0.59 C ATOM 728 CG TRP A 74 1.560 9.028 4.399 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.696 9.012 3.345 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.191 10.316 4.387 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.752 10.209 2.674 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.660 11.027 3.294 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.151 10.937 5.190 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.057 12.322 2.985 1.00 1.31 C ATOM 735 CZ3 TRP A 74 3.543 12.227 4.884 1.00 1.42 C ATOM 736 CH2 TRP A 74 2.997 12.909 3.790 1.00 1.50 C ATOM 0 H TRP A 74 2.199 6.741 3.265 1.00 0.34 H new ATOM 0 HA TRP A 74 3.939 7.808 5.106 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.949 7.240 5.357 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.837 8.347 6.385 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.061 8.181 3.077 1.00 0.90 H new ATOM 0 HE1 TRP A 74 0.206 10.450 1.847 1.00 1.04 H new ATOM 0 HE3 TRP A 74 3.579 10.418 6.035 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.639 12.848 2.139 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 4.283 12.717 5.499 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.323 13.916 3.577 1.00 1.50 H new ATOM 747 N SER A 75 2.447 5.110 6.286 1.00 0.52 N ATOM 748 CA SER A 75 2.513 4.108 7.344 1.00 0.67 C ATOM 749 C SER A 75 3.932 3.586 7.555 1.00 0.76 C ATOM 750 O SER A 75 4.308 3.222 8.670 1.00 1.22 O ATOM 751 CB SER A 75 1.556 2.960 7.035 1.00 0.84 C ATOM 752 OG SER A 75 0.243 3.456 6.835 1.00 1.00 O ATOM 0 H SER A 75 1.713 4.949 5.596 1.00 0.52 H new ATOM 0 HA SER A 75 2.210 4.588 8.275 1.00 0.67 H new ATOM 0 HB2 SER A 75 1.891 2.428 6.145 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.560 2.243 7.856 1.00 0.84 H new ATOM 0 HG SER A 75 0.287 4.324 6.382 1.00 1.00 H new ATOM 758 N LEU A 76 4.718 3.555 6.496 1.00 0.64 N ATOM 759 CA LEU A 76 6.082 3.068 6.586 1.00 0.84 C ATOM 760 C LEU A 76 7.087 4.180 6.326 1.00 1.07 C ATOM 761 O LEU A 76 7.879 4.551 7.191 1.00 1.45 O ATOM 762 CB LEU A 76 6.296 1.964 5.565 1.00 0.92 C ATOM 763 CG LEU A 76 5.225 1.880 4.492 1.00 0.74 C ATOM 764 CD1 LEU A 76 5.836 1.442 3.178 1.00 1.19 C ATOM 765 CD2 LEU A 76 4.133 0.920 4.933 1.00 1.31 C ATOM 0 H LEU A 76 4.437 3.861 5.564 1.00 0.64 H new ATOM 0 HA LEU A 76 6.236 2.689 7.596 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.263 2.114 5.084 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.345 1.008 6.087 1.00 0.92 H new ATOM 0 HG LEU A 76 4.781 2.865 4.345 1.00 0.74 H new ATOM 0 HD11 LEU A 76 5.058 1.385 2.416 1.00 1.19 H new ATOM 0 HD12 LEU A 76 6.593 2.163 2.871 1.00 1.19 H new ATOM 0 HD13 LEU A 76 6.297 0.462 3.300 1.00 1.19 H new ATOM 0 HD21 LEU A 76 3.366 0.862 4.161 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.561 -0.069 5.094 1.00 1.31 H new ATOM 0 HD23 LEU A 76 3.687 1.278 5.861 1.00 1.31 H new ATOM 773 N LYS A 77 7.029 4.708 5.124 1.00 1.10 N ATOM 774 CA LYS A 77 7.932 5.756 4.684 1.00 1.55 C ATOM 775 C LYS A 77 7.566 7.121 5.258 1.00 1.37 C ATOM 776 O LYS A 77 7.560 8.115 4.535 1.00 1.74 O ATOM 777 CB LYS A 77 7.923 5.821 3.161 1.00 2.28 C ATOM 778 CG LYS A 77 8.993 4.972 2.496 1.00 2.99 C ATOM 779 CD LYS A 77 8.850 3.508 2.861 1.00 3.04 C ATOM 780 CE LYS A 77 9.612 3.172 4.132 1.00 3.86 C ATOM 781 NZ LYS A 77 11.059 3.498 4.020 1.00 4.42 N ATOM 0 H LYS A 77 6.351 4.423 4.417 1.00 1.10 H new ATOM 0 HA LYS A 77 8.928 5.509 5.051 1.00 1.55 H new ATOM 0 HB2 LYS A 77 6.945 5.501 2.801 1.00 2.28 H new ATOM 0 HB3 LYS A 77 8.053 6.858 2.852 1.00 2.28 H new ATOM 0 HG2 LYS A 77 8.928 5.086 1.414 1.00 2.99 H new ATOM 0 HG3 LYS A 77 9.979 5.328 2.796 1.00 2.99 H new ATOM 0 HD2 LYS A 77 7.795 3.267 2.994 1.00 3.04 H new ATOM 0 HD3 LYS A 77 9.218 2.890 2.042 1.00 3.04 H new ATOM 0 HE2 LYS A 77 9.181 3.722 4.969 1.00 3.86 H new ATOM 0 HE3 LYS A 77 9.496 2.111 4.354 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 11.573 3.072 4.817 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 11.432 3.120 3.126 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 11.185 4.530 4.038 1.00 4.42 H new ATOM 795 N HIS A 78 7.263 7.174 6.543 1.00 1.66 N ATOM 796 CA HIS A 78 6.919 8.439 7.190 1.00 2.18 C ATOM 797 C HIS A 78 6.396 8.197 8.598 1.00 2.90 C ATOM 798 O HIS A 78 5.666 9.062 9.130 1.00 3.54 O ATOM 799 CB HIS A 78 5.885 9.210 6.365 1.00 2.51 C ATOM 800 CG HIS A 78 6.406 10.500 5.798 1.00 3.19 C ATOM 801 ND1 HIS A 78 7.168 10.748 4.708 1.00 3.85 N flip ATOM 802 CD2 HIS A 78 6.153 11.730 6.366 1.00 3.87 C flip ATOM 803 CE1 HIS A 78 7.351 12.101 4.634 1.00 4.66 C flip ATOM 804 NE2 HIS A 78 6.729 12.671 5.642 1.00 4.69 N flip ATOM 805 OXT HIS A 78 6.721 7.136 9.175 1.00 3.32 O ATOM 0 H HIS A 78 7.247 6.363 7.161 1.00 1.66 H new ATOM 0 HA HIS A 78 7.825 9.041 7.255 1.00 2.18 H new ATOM 0 HB2 HIS A 78 5.540 8.577 5.547 1.00 2.51 H new ATOM 0 HB3 HIS A 78 5.018 9.422 6.991 1.00 2.51 H new ATOM 0 HD1 HIS A 78 7.538 10.053 4.060 1.00 3.85 H new ATOM 0 HD2 HIS A 78 5.574 11.897 7.262 1.00 3.87 H new ATOM 0 HE1 HIS A 78 7.915 12.617 3.871 1.00 4.66 H new TER 814 HIS A 78