USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 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 54 SER OG : rot 180:sc= -1.69! USER MOD Set 1.2: A 77 LYS NZ :NH3+ 180:sc= 0.902 (180deg=0.902) USER MOD Single : A 23 THR OG1 : rot 9:sc= 0.72 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.115 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0426 USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0758) USER MOD Single : A 38 GLN : amide:sc= -3.72! C(o=-3.7!,f=-4.4!) USER MOD Single : A 39 MET CE :methyl 168:sc= -1.8! (180deg=-1.82!) USER MOD Single : A 42 LYS NZ :NH3+ 149:sc= -0.241 (180deg=-1.01) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl -108:sc= -4.51! (180deg=-6.73!) USER MOD Single : A 48 GLN : amide:sc= -0.079 X(o=-0.079,f=-0.37) USER MOD Single : A 52 ASN :FLIP amide:sc= -7.12! C(o=-9.6!,f=-7.1!) USER MOD Single : A 60 LYS NZ :NH3+ 174:sc= 0.749 (180deg=0.636) USER MOD Single : A 65 SER OG : rot 78:sc= 0.077 USER MOD Single : A 66 GLN :FLIP amide:sc= -1.78 F(o=-2.4!,f=-1.8) USER MOD Single : A 71 LYS NZ :NH3+ -149:sc= 2.39 (180deg=0.764) USER MOD Single : A 75 SER OG : rot -170:sc= -0.365 USER MOD Single : A 78 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -7.241 11.477 1.460 1.00 12.87 N ATOM 2 CA THR A 23 -8.412 12.144 2.009 1.00 12.40 C ATOM 3 C THR A 23 -9.667 11.324 1.749 1.00 11.26 C ATOM 4 O THR A 23 -10.780 11.744 2.063 1.00 10.91 O ATOM 5 CB THR A 23 -8.584 13.544 1.393 1.00 13.02 C ATOM 6 OG1 THR A 23 -7.321 14.009 0.890 1.00 14.04 O ATOM 7 CG2 THR A 23 -9.122 14.524 2.427 1.00 13.11 C ATOM 0 HA THR A 23 -8.263 12.243 3.084 1.00 12.40 H new ATOM 0 HB THR A 23 -9.300 13.479 0.574 1.00 13.02 H new ATOM 0 HG1 THR A 23 -6.666 13.281 0.928 1.00 14.04 H new ATOM 0 HG21 THR A 23 -9.236 15.508 1.971 1.00 13.11 H new ATOM 0 HG22 THR A 23 -10.090 14.177 2.788 1.00 13.11 H new ATOM 0 HG23 THR A 23 -8.425 14.590 3.263 1.00 13.11 H new ATOM 13 N SER A 24 -9.480 10.147 1.180 1.00 10.84 N ATOM 14 CA SER A 24 -10.588 9.261 0.875 1.00 9.88 C ATOM 15 C SER A 24 -10.506 7.982 1.700 1.00 8.88 C ATOM 16 O SER A 24 -10.957 6.924 1.266 1.00 8.94 O ATOM 17 CB SER A 24 -10.576 8.917 -0.611 1.00 10.08 C ATOM 18 OG SER A 24 -10.138 10.024 -1.388 1.00 11.21 O ATOM 0 H SER A 24 -8.565 9.781 0.918 1.00 10.84 H new ATOM 0 HA SER A 24 -11.517 9.772 1.126 1.00 9.88 H new ATOM 0 HB2 SER A 24 -9.920 8.064 -0.785 1.00 10.08 H new ATOM 0 HB3 SER A 24 -11.576 8.620 -0.927 1.00 10.08 H new ATOM 0 HG SER A 24 -10.137 9.778 -2.337 1.00 11.21 H new ATOM 24 N SER A 25 -9.916 8.077 2.878 1.00 8.15 N ATOM 25 CA SER A 25 -9.775 6.916 3.744 1.00 7.30 C ATOM 26 C SER A 25 -8.866 5.881 3.093 1.00 6.57 C ATOM 27 O SER A 25 -8.669 4.788 3.619 1.00 5.75 O ATOM 28 CB SER A 25 -11.151 6.303 3.996 1.00 6.88 C ATOM 29 OG SER A 25 -12.155 7.310 4.040 1.00 7.76 O ATOM 0 H SER A 25 -9.528 8.941 3.257 1.00 8.15 H new ATOM 0 HA SER A 25 -9.332 7.228 4.690 1.00 7.30 H new ATOM 0 HB2 SER A 25 -11.384 5.586 3.209 1.00 6.88 H new ATOM 0 HB3 SER A 25 -11.141 5.752 4.936 1.00 6.88 H new ATOM 0 HG SER A 25 -13.028 6.895 4.201 1.00 7.76 H new ATOM 35 N LEU A 26 -8.291 6.253 1.964 1.00 7.14 N ATOM 36 CA LEU A 26 -7.421 5.373 1.188 1.00 6.89 C ATOM 37 C LEU A 26 -6.431 4.584 2.045 1.00 6.55 C ATOM 38 O LEU A 26 -5.974 3.519 1.642 1.00 6.21 O ATOM 39 CB LEU A 26 -6.669 6.195 0.140 1.00 8.07 C ATOM 40 CG LEU A 26 -7.547 6.768 -0.969 1.00 8.57 C ATOM 41 CD1 LEU A 26 -6.709 7.554 -1.956 1.00 8.82 C ATOM 42 CD2 LEU A 26 -8.304 5.656 -1.680 1.00 8.94 C ATOM 0 H LEU A 26 -8.412 7.179 1.553 1.00 7.14 H new ATOM 0 HA LEU A 26 -8.064 4.636 0.707 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -6.157 7.017 0.641 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -5.900 5.568 -0.311 1.00 8.07 H new ATOM 0 HG LEU A 26 -8.273 7.444 -0.518 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -7.351 7.955 -2.740 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -6.212 8.375 -1.439 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -5.960 6.898 -2.401 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -8.925 6.084 -2.467 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -7.594 4.955 -2.118 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -8.937 5.131 -0.964 1.00 8.94 H new ATOM 50 N GLU A 27 -6.115 5.080 3.226 1.00 6.94 N ATOM 51 CA GLU A 27 -5.153 4.400 4.089 1.00 7.02 C ATOM 52 C GLU A 27 -5.841 3.498 5.101 1.00 6.28 C ATOM 53 O GLU A 27 -5.229 2.586 5.655 1.00 6.42 O ATOM 54 CB GLU A 27 -4.285 5.405 4.822 1.00 8.04 C ATOM 55 CG GLU A 27 -5.081 6.465 5.544 1.00 8.35 C ATOM 56 CD GLU A 27 -5.653 7.495 4.600 1.00 9.32 C ATOM 57 OE1 GLU A 27 -4.896 8.373 4.134 1.00 9.81 O ATOM 58 OE2 GLU A 27 -6.866 7.424 4.300 1.00 9.75 O ATOM 0 H GLU A 27 -6.502 5.941 3.612 1.00 6.94 H new ATOM 0 HA GLU A 27 -4.529 3.781 3.444 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -3.659 4.878 5.541 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -3.616 5.886 4.109 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -5.892 5.993 6.098 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -4.442 6.961 6.275 1.00 8.35 H new ATOM 65 N THR A 28 -7.107 3.758 5.348 1.00 5.77 N ATOM 66 CA THR A 28 -7.875 2.980 6.292 1.00 5.34 C ATOM 67 C THR A 28 -9.304 2.856 5.819 1.00 4.42 C ATOM 68 O THR A 28 -10.243 2.770 6.614 1.00 4.45 O ATOM 69 CB THR A 28 -7.858 3.633 7.678 1.00 6.15 C ATOM 70 OG1 THR A 28 -6.555 4.168 7.950 1.00 6.89 O ATOM 71 CG2 THR A 28 -8.233 2.622 8.739 1.00 6.42 C ATOM 0 H THR A 28 -7.630 4.512 4.901 1.00 5.77 H new ATOM 0 HA THR A 28 -7.423 1.991 6.362 1.00 5.34 H new ATOM 0 HB THR A 28 -8.587 4.443 7.693 1.00 6.15 H new ATOM 0 HG1 THR A 28 -6.551 4.585 8.837 1.00 6.89 H new ATOM 0 HG21 THR A 28 -8.217 3.100 9.719 1.00 6.42 H new ATOM 0 HG22 THR A 28 -9.233 2.239 8.539 1.00 6.42 H new ATOM 0 HG23 THR A 28 -7.519 1.798 8.725 1.00 6.42 H new ATOM 77 N ILE A 29 -9.461 2.852 4.513 1.00 4.01 N ATOM 78 CA ILE A 29 -10.772 2.754 3.924 1.00 3.56 C ATOM 79 C ILE A 29 -11.547 1.612 4.552 1.00 3.24 C ATOM 80 O ILE A 29 -10.977 0.713 5.176 1.00 3.39 O ATOM 81 CB ILE A 29 -10.737 2.517 2.405 1.00 3.83 C ATOM 82 CG1 ILE A 29 -9.384 2.872 1.795 1.00 4.31 C ATOM 83 CG2 ILE A 29 -11.838 3.317 1.730 1.00 4.34 C ATOM 84 CD1 ILE A 29 -9.294 2.562 0.318 1.00 5.20 C ATOM 0 H ILE A 29 -8.695 2.916 3.842 1.00 4.01 H new ATOM 0 HA ILE A 29 -11.254 3.713 4.112 1.00 3.56 H new ATOM 0 HB ILE A 29 -10.899 1.452 2.237 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -9.191 3.934 1.949 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -8.601 2.326 2.322 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -11.806 3.144 0.654 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -12.807 3.004 2.120 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -11.692 4.378 1.931 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -8.307 2.838 -0.052 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -9.456 1.496 0.160 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -10.055 3.128 -0.220 1.00 5.20 H new ATOM 91 N GLU A 30 -12.841 1.644 4.361 1.00 3.49 N ATOM 92 CA GLU A 30 -13.728 0.635 4.896 1.00 3.95 C ATOM 93 C GLU A 30 -13.687 -0.641 4.070 1.00 4.11 C ATOM 94 O GLU A 30 -14.692 -1.348 3.968 1.00 4.90 O ATOM 95 CB GLU A 30 -15.154 1.181 4.933 1.00 4.63 C ATOM 96 CG GLU A 30 -15.640 1.708 3.587 1.00 4.77 C ATOM 97 CD GLU A 30 -16.017 0.605 2.621 1.00 5.42 C ATOM 98 OE1 GLU A 30 -17.171 0.132 2.676 1.00 5.89 O ATOM 99 OE2 GLU A 30 -15.171 0.213 1.787 1.00 5.77 O ATOM 0 H GLU A 30 -13.314 2.373 3.828 1.00 3.49 H new ATOM 0 HA GLU A 30 -13.395 0.390 5.905 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -15.827 0.393 5.270 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -15.208 1.983 5.669 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -16.503 2.355 3.746 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -14.859 2.323 3.140 1.00 4.77 H new ATOM 106 N GLY A 31 -12.537 -0.954 3.502 1.00 3.73 N ATOM 107 CA GLY A 31 -12.438 -2.144 2.691 1.00 4.17 C ATOM 108 C GLY A 31 -11.070 -2.280 2.105 1.00 3.45 C ATOM 109 O GLY A 31 -10.903 -2.576 0.924 1.00 3.82 O ATOM 0 H GLY A 31 -11.677 -0.411 3.586 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -12.667 -3.021 3.296 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -13.178 -2.106 1.892 1.00 4.17 H new ATOM 113 N VAL A 32 -10.084 -2.037 2.940 1.00 2.72 N ATOM 114 CA VAL A 32 -8.711 -2.105 2.534 1.00 2.24 C ATOM 115 C VAL A 32 -7.931 -2.997 3.493 1.00 2.14 C ATOM 116 O VAL A 32 -7.344 -4.010 3.097 1.00 2.77 O ATOM 117 CB VAL A 32 -8.107 -0.696 2.512 1.00 2.31 C ATOM 118 CG1 VAL A 32 -8.642 0.138 3.659 1.00 2.61 C ATOM 119 CG2 VAL A 32 -6.622 -0.778 2.597 1.00 2.78 C ATOM 0 H VAL A 32 -10.219 -1.787 3.920 1.00 2.72 H new ATOM 0 HA VAL A 32 -8.653 -2.530 1.532 1.00 2.24 H new ATOM 0 HB VAL A 32 -8.390 -0.216 1.575 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -8.199 1.133 3.623 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -9.726 0.220 3.575 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -8.386 -0.338 4.605 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -6.201 0.227 2.581 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -6.338 -1.276 3.524 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -6.240 -1.345 1.748 1.00 2.78 H new ATOM 125 N GLY A 33 -7.918 -2.598 4.752 1.00 1.69 N ATOM 126 CA GLY A 33 -7.255 -3.378 5.770 1.00 1.86 C ATOM 127 C GLY A 33 -7.457 -4.864 5.547 1.00 1.69 C ATOM 128 O GLY A 33 -6.501 -5.638 5.575 1.00 1.88 O ATOM 0 H GLY A 33 -8.358 -1.742 5.089 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -6.189 -3.150 5.769 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -7.639 -3.100 6.751 1.00 1.86 H new ATOM 132 N PRO A 34 -8.698 -5.289 5.291 1.00 1.60 N ATOM 133 CA PRO A 34 -9.032 -6.681 5.054 1.00 1.62 C ATOM 134 C PRO A 34 -7.893 -7.462 4.408 1.00 1.33 C ATOM 135 O PRO A 34 -7.628 -8.609 4.772 1.00 1.51 O ATOM 136 CB PRO A 34 -10.230 -6.584 4.096 1.00 1.79 C ATOM 137 CG PRO A 34 -10.662 -5.143 4.103 1.00 1.90 C ATOM 138 CD PRO A 34 -9.902 -4.470 5.211 1.00 1.84 C ATOM 0 HA PRO A 34 -9.239 -7.216 5.981 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.951 -6.901 3.091 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -11.042 -7.235 4.422 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -10.448 -4.670 3.144 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -11.737 -5.062 4.266 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -9.674 -3.430 4.977 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -10.459 -4.471 6.148 1.00 1.84 H new ATOM 146 N LYS A 35 -7.221 -6.845 3.450 1.00 1.11 N ATOM 147 CA LYS A 35 -6.122 -7.502 2.761 1.00 0.99 C ATOM 148 C LYS A 35 -5.410 -6.540 1.831 1.00 0.77 C ATOM 149 O LYS A 35 -4.246 -6.726 1.503 1.00 0.72 O ATOM 150 CB LYS A 35 -6.641 -8.682 1.950 1.00 1.27 C ATOM 151 CG LYS A 35 -7.416 -8.275 0.706 1.00 1.65 C ATOM 152 CD LYS A 35 -7.672 -9.466 -0.202 1.00 2.10 C ATOM 153 CE LYS A 35 -8.177 -9.026 -1.565 1.00 2.80 C ATOM 154 NZ LYS A 35 -9.421 -8.221 -1.462 1.00 3.09 N ATOM 0 H LYS A 35 -7.415 -5.895 3.133 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.418 -7.852 3.516 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -5.798 -9.307 1.654 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.284 -9.293 2.584 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.366 -7.827 0.998 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -6.858 -7.513 0.161 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -6.752 -10.039 -0.321 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.403 -10.129 0.262 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -7.406 -8.440 -2.066 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -8.363 -9.904 -2.184 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -9.835 -8.098 -2.408 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -10.102 -8.711 -0.847 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -9.199 -7.289 -1.058 1.00 3.09 H new ATOM 168 N ARG A 36 -6.104 -5.494 1.448 1.00 0.85 N ATOM 169 CA ARG A 36 -5.553 -4.510 0.532 1.00 0.99 C ATOM 170 C ARG A 36 -4.114 -4.184 0.889 1.00 0.92 C ATOM 171 O ARG A 36 -3.203 -4.384 0.086 1.00 0.97 O ATOM 172 CB ARG A 36 -6.382 -3.242 0.605 1.00 1.30 C ATOM 173 CG ARG A 36 -6.599 -2.566 -0.727 1.00 2.08 C ATOM 174 CD ARG A 36 -6.205 -1.113 -0.663 1.00 1.96 C ATOM 175 NE ARG A 36 -6.126 -0.515 -1.994 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.001 0.383 -2.455 1.00 3.46 C ATOM 177 NH1 ARG A 36 -8.013 0.776 -1.695 1.00 3.76 N ATOM 178 NH2 ARG A 36 -6.870 0.874 -3.680 1.00 4.32 N ATOM 0 H ARG A 36 -7.056 -5.298 1.756 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.577 -4.922 -0.477 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.352 -3.480 1.041 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.893 -2.540 1.280 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.015 -3.072 -1.496 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -7.647 -2.651 -1.016 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.930 -0.566 -0.061 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.240 -1.019 -0.164 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.360 -0.799 -2.605 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -8.125 0.393 -0.756 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.680 1.462 -2.049 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -6.099 0.566 -4.273 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -7.540 1.560 -4.029 1.00 4.32 H new ATOM 190 N ARG A 37 -3.901 -3.703 2.099 1.00 0.98 N ATOM 191 CA ARG A 37 -2.554 -3.365 2.528 1.00 1.15 C ATOM 192 C ARG A 37 -1.656 -4.588 2.422 1.00 0.98 C ATOM 193 O ARG A 37 -0.470 -4.488 2.111 1.00 1.10 O ATOM 194 CB ARG A 37 -2.532 -2.824 3.947 1.00 1.43 C ATOM 195 CG ARG A 37 -3.865 -2.880 4.650 1.00 1.65 C ATOM 196 CD ARG A 37 -4.251 -4.310 4.973 1.00 2.38 C ATOM 197 NE ARG A 37 -3.149 -5.049 5.579 1.00 2.87 N ATOM 198 CZ ARG A 37 -3.196 -6.343 5.877 1.00 3.44 C ATOM 199 NH1 ARG A 37 -4.300 -7.038 5.650 1.00 3.74 N ATOM 200 NH2 ARG A 37 -2.148 -6.944 6.429 1.00 4.10 N ATOM 0 H ARG A 37 -4.629 -3.539 2.794 1.00 0.98 H new ATOM 0 HA ARG A 37 -2.182 -2.579 1.870 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -1.803 -3.389 4.528 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -2.189 -1.790 3.924 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.820 -2.296 5.569 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -4.631 -2.426 4.021 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -5.105 -4.311 5.651 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -4.568 -4.815 4.061 1.00 2.38 H new ATOM 0 HE ARG A 37 -2.289 -4.541 5.787 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -5.117 -6.580 5.246 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -4.334 -8.031 5.880 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -1.301 -6.412 6.627 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -2.191 -7.938 6.655 1.00 4.10 H new ATOM 212 N GLN A 38 -2.242 -5.746 2.681 1.00 0.83 N ATOM 213 CA GLN A 38 -1.511 -7.001 2.606 1.00 0.84 C ATOM 214 C GLN A 38 -1.198 -7.327 1.157 1.00 0.68 C ATOM 215 O GLN A 38 -0.161 -7.916 0.853 1.00 0.73 O ATOM 216 CB GLN A 38 -2.316 -8.143 3.239 1.00 0.91 C ATOM 217 CG GLN A 38 -2.844 -9.145 2.227 1.00 1.48 C ATOM 218 CD GLN A 38 -3.656 -10.257 2.864 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.575 -10.796 2.245 1.00 2.13 O ATOM 220 NE2 GLN A 38 -3.321 -10.616 4.092 1.00 2.29 N ATOM 0 H GLN A 38 -3.222 -5.843 2.945 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.580 -6.892 3.162 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -1.687 -8.664 3.960 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.155 -7.722 3.793 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.462 -8.624 1.496 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.006 -9.580 1.683 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -2.553 -10.144 4.570 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -3.830 -11.365 4.561 1.00 2.29 H new ATOM 228 N MET A 39 -2.088 -6.924 0.262 1.00 0.59 N ATOM 229 CA MET A 39 -1.899 -7.190 -1.151 1.00 0.57 C ATOM 230 C MET A 39 -0.500 -6.777 -1.542 1.00 0.45 C ATOM 231 O MET A 39 0.210 -7.511 -2.217 1.00 0.46 O ATOM 232 CB MET A 39 -2.936 -6.445 -1.990 1.00 0.72 C ATOM 233 CG MET A 39 -4.356 -6.816 -1.642 1.00 0.86 C ATOM 234 SD MET A 39 -5.567 -6.032 -2.722 1.00 1.35 S ATOM 235 CE MET A 39 -5.427 -7.061 -4.186 1.00 2.17 C ATOM 0 H MET A 39 -2.942 -6.415 0.490 1.00 0.59 H new ATOM 0 HA MET A 39 -2.031 -8.256 -1.339 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.803 -5.372 -1.852 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.760 -6.655 -3.045 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.469 -7.898 -1.702 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.559 -6.531 -0.610 1.00 0.86 H new ATOM 0 HE1 MET A 39 -6.253 -6.844 -4.863 1.00 2.17 H new ATOM 0 HE2 MET A 39 -4.482 -6.853 -4.688 1.00 2.17 H new ATOM 0 HE3 MET A 39 -5.461 -8.111 -3.897 1.00 2.17 H new ATOM 245 N LEU A 40 -0.096 -5.605 -1.083 1.00 0.43 N ATOM 246 CA LEU A 40 1.229 -5.112 -1.361 1.00 0.39 C ATOM 247 C LEU A 40 2.225 -6.231 -1.160 1.00 0.32 C ATOM 248 O LEU A 40 3.070 -6.497 -2.011 1.00 0.33 O ATOM 249 CB LEU A 40 1.554 -3.945 -0.442 1.00 0.51 C ATOM 250 CG LEU A 40 0.795 -2.675 -0.775 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.112 -2.249 -2.193 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.703 -2.881 -0.608 1.00 0.91 C ATOM 0 H LEU A 40 -0.672 -4.982 -0.517 1.00 0.43 H new ATOM 0 HA LEU A 40 1.281 -4.763 -2.392 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.332 -4.231 0.586 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.624 -3.742 -0.492 1.00 0.51 H new ATOM 0 HG LEU A 40 1.107 -1.890 -0.086 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.565 -1.336 -2.430 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.182 -2.066 -2.287 1.00 1.45 H new ATOM 0 HD13 LEU A 40 0.817 -3.038 -2.885 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -1.227 -1.957 -0.852 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -1.038 -3.675 -1.275 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.919 -3.159 0.424 1.00 0.91 H new ATOM 260 N LEU A 41 2.108 -6.911 -0.040 1.00 0.34 N ATOM 261 CA LEU A 41 2.999 -8.004 0.247 1.00 0.37 C ATOM 262 C LEU A 41 2.644 -9.192 -0.619 1.00 0.36 C ATOM 263 O LEU A 41 3.504 -9.835 -1.199 1.00 0.45 O ATOM 264 CB LEU A 41 2.992 -8.343 1.728 1.00 0.46 C ATOM 265 CG LEU A 41 4.169 -7.734 2.474 1.00 0.61 C ATOM 266 CD1 LEU A 41 3.987 -6.244 2.646 1.00 0.99 C ATOM 267 CD2 LEU A 41 4.391 -8.421 3.799 1.00 0.91 C ATOM 0 H LEU A 41 1.409 -6.725 0.679 1.00 0.34 H new ATOM 0 HA LEU A 41 4.020 -7.708 0.006 1.00 0.37 H new ATOM 0 HB2 LEU A 41 2.062 -7.989 2.173 1.00 0.46 H new ATOM 0 HB3 LEU A 41 3.011 -9.426 1.849 1.00 0.46 H new ATOM 0 HG LEU A 41 5.065 -7.890 1.873 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.842 -5.833 3.182 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.911 -5.771 1.667 1.00 0.99 H new ATOM 0 HD13 LEU A 41 3.076 -6.052 3.213 1.00 0.99 H new ATOM 0 HD21 LEU A 41 5.239 -7.963 4.309 1.00 0.91 H new ATOM 0 HD22 LEU A 41 3.498 -8.318 4.416 1.00 0.91 H new ATOM 0 HD23 LEU A 41 4.596 -9.478 3.631 1.00 0.91 H new ATOM 275 N LYS A 42 1.385 -9.479 -0.732 1.00 0.40 N ATOM 276 CA LYS A 42 0.988 -10.557 -1.597 1.00 0.48 C ATOM 277 C LYS A 42 1.547 -10.249 -2.970 1.00 0.46 C ATOM 278 O LYS A 42 1.673 -11.113 -3.837 1.00 0.55 O ATOM 279 CB LYS A 42 -0.520 -10.702 -1.599 1.00 0.59 C ATOM 280 CG LYS A 42 -1.016 -11.422 -0.364 1.00 0.75 C ATOM 281 CD LYS A 42 -0.180 -11.077 0.863 1.00 0.98 C ATOM 282 CE LYS A 42 -0.478 -12.024 2.012 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.408 -13.448 1.589 1.00 1.83 N ATOM 0 H LYS A 42 0.626 -8.997 -0.250 1.00 0.40 H new ATOM 0 HA LYS A 42 1.379 -11.515 -1.254 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.980 -9.715 -1.654 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.832 -11.249 -2.489 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -2.057 -11.156 -0.181 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.987 -12.498 -0.534 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.879 -11.128 0.611 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.386 -10.052 1.170 1.00 0.98 H new ATOM 0 HE2 LYS A 42 0.233 -11.850 2.820 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.470 -11.812 2.409 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.095 -14.033 2.390 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -1.348 -13.764 1.277 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.268 -13.544 0.804 1.00 1.83 H new ATOM 297 N TYR A 43 1.888 -8.980 -3.134 1.00 0.40 N ATOM 298 CA TYR A 43 2.464 -8.472 -4.356 1.00 0.42 C ATOM 299 C TYR A 43 3.991 -8.489 -4.272 1.00 0.42 C ATOM 300 O TYR A 43 4.667 -8.717 -5.278 1.00 0.55 O ATOM 301 CB TYR A 43 1.960 -7.046 -4.604 1.00 0.45 C ATOM 302 CG TYR A 43 0.813 -6.969 -5.583 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.489 -7.246 -5.187 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.033 -6.627 -6.912 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.536 -7.178 -6.086 1.00 0.86 C ATOM 306 CE2 TYR A 43 -0.011 -6.556 -7.815 1.00 0.96 C ATOM 307 CZ TYR A 43 -1.292 -6.835 -7.398 1.00 0.93 C ATOM 308 OH TYR A 43 -2.337 -6.773 -8.295 1.00 1.17 O ATOM 0 H TYR A 43 1.769 -8.271 -2.410 1.00 0.40 H new ATOM 0 HA TYR A 43 2.160 -9.109 -5.187 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.646 -6.611 -3.655 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.785 -6.438 -4.976 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.686 -7.519 -4.161 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.038 -6.413 -7.245 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.543 -7.393 -5.761 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.178 -6.283 -8.843 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.996 -6.516 -9.177 1.00 1.17 H new ATOM 318 N MET A 44 4.533 -8.251 -3.076 1.00 0.34 N ATOM 319 CA MET A 44 5.983 -8.244 -2.883 1.00 0.40 C ATOM 320 C MET A 44 6.459 -9.441 -2.059 1.00 0.39 C ATOM 321 O MET A 44 7.475 -10.059 -2.378 1.00 0.52 O ATOM 322 CB MET A 44 6.424 -6.945 -2.213 1.00 0.42 C ATOM 323 CG MET A 44 5.821 -6.703 -0.830 1.00 0.44 C ATOM 324 SD MET A 44 6.520 -5.241 -0.049 1.00 0.96 S ATOM 325 CE MET A 44 6.193 -4.007 -1.307 1.00 1.37 C ATOM 0 H MET A 44 3.993 -8.062 -2.232 1.00 0.34 H new ATOM 0 HA MET A 44 6.439 -8.318 -3.870 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.510 -6.948 -2.125 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.159 -6.110 -2.861 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.741 -6.587 -0.919 1.00 0.44 H new ATOM 0 HG3 MET A 44 5.998 -7.573 -0.198 1.00 0.44 H new ATOM 0 HE1 MET A 44 7.127 -3.727 -1.794 1.00 1.37 H new ATOM 0 HE2 MET A 44 5.506 -4.416 -2.048 1.00 1.37 H new ATOM 0 HE3 MET A 44 5.747 -3.126 -0.845 1.00 1.37 H new ATOM 335 N GLY A 45 5.725 -9.769 -1.005 1.00 0.32 N ATOM 336 CA GLY A 45 6.080 -10.909 -0.185 1.00 0.40 C ATOM 337 C GLY A 45 6.931 -10.543 1.009 1.00 0.37 C ATOM 338 O GLY A 45 7.581 -11.408 1.606 1.00 0.51 O ATOM 0 H GLY A 45 4.890 -9.266 -0.703 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.169 -11.396 0.162 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.616 -11.635 -0.796 1.00 0.40 H new ATOM 342 N GLY A 46 6.926 -9.274 1.379 1.00 0.32 N ATOM 343 CA GLY A 46 7.718 -8.850 2.505 1.00 0.40 C ATOM 344 C GLY A 46 7.532 -7.384 2.816 1.00 0.32 C ATOM 345 O GLY A 46 7.905 -6.522 2.021 1.00 0.30 O ATOM 0 H GLY A 46 6.391 -8.536 0.922 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.448 -9.442 3.380 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.771 -9.045 2.300 1.00 0.40 H new ATOM 349 N LEU A 47 6.951 -7.094 3.964 1.00 0.33 N ATOM 350 CA LEU A 47 6.716 -5.717 4.356 1.00 0.32 C ATOM 351 C LEU A 47 7.939 -4.880 4.036 1.00 0.29 C ATOM 352 O LEU A 47 7.835 -3.774 3.518 1.00 0.30 O ATOM 353 CB LEU A 47 6.392 -5.643 5.842 1.00 0.43 C ATOM 354 CG LEU A 47 5.820 -4.313 6.352 1.00 0.67 C ATOM 355 CD1 LEU A 47 6.796 -3.660 7.314 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.496 -3.374 5.201 1.00 1.21 C ATOM 0 H LEU A 47 6.634 -7.790 4.639 1.00 0.33 H new ATOM 0 HA LEU A 47 5.865 -5.325 3.799 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.679 -6.433 6.076 1.00 0.43 H new ATOM 0 HB3 LEU A 47 7.302 -5.860 6.401 1.00 0.43 H new ATOM 0 HG LEU A 47 4.890 -4.523 6.880 1.00 0.67 H new ATOM 0 HD11 LEU A 47 6.380 -2.717 7.670 1.00 1.30 H new ATOM 0 HD12 LEU A 47 6.970 -4.323 8.162 1.00 1.30 H new ATOM 0 HD13 LEU A 47 7.740 -3.470 6.802 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.093 -2.441 5.595 1.00 1.21 H new ATOM 0 HD22 LEU A 47 6.404 -3.166 4.634 1.00 1.21 H new ATOM 0 HD23 LEU A 47 4.759 -3.840 4.547 1.00 1.21 H new ATOM 364 N GLN A 48 9.101 -5.417 4.345 1.00 0.36 N ATOM 365 CA GLN A 48 10.339 -4.715 4.070 1.00 0.41 C ATOM 366 C GLN A 48 10.258 -4.098 2.684 1.00 0.36 C ATOM 367 O GLN A 48 10.431 -2.893 2.518 1.00 0.38 O ATOM 368 CB GLN A 48 11.530 -5.671 4.136 1.00 0.57 C ATOM 369 CG GLN A 48 12.878 -4.982 4.035 1.00 0.76 C ATOM 370 CD GLN A 48 13.167 -4.093 5.222 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.898 -2.892 5.191 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.711 -4.680 6.276 1.00 2.02 N ATOM 0 H GLN A 48 9.215 -6.331 4.784 1.00 0.36 H new ATOM 0 HA GLN A 48 10.481 -3.938 4.821 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.486 -6.226 5.073 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.444 -6.399 3.330 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.661 -5.735 3.951 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.910 -4.386 3.123 1.00 0.76 H new ATOM 0 HE21 GLN A 48 13.916 -5.679 6.254 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.925 -4.133 7.110 1.00 2.02 H new ATOM 380 N GLY A 49 9.968 -4.933 1.697 1.00 0.44 N ATOM 381 CA GLY A 49 9.858 -4.459 0.335 1.00 0.51 C ATOM 382 C GLY A 49 8.941 -3.273 0.261 1.00 0.45 C ATOM 383 O GLY A 49 9.147 -2.348 -0.528 1.00 0.55 O ATOM 0 H GLY A 49 9.807 -5.933 1.817 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.844 -4.187 -0.042 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.481 -5.257 -0.304 1.00 0.51 H new ATOM 387 N LEU A 50 7.932 -3.299 1.101 1.00 0.37 N ATOM 388 CA LEU A 50 6.964 -2.233 1.164 1.00 0.43 C ATOM 389 C LEU A 50 7.569 -1.062 1.910 1.00 0.40 C ATOM 390 O LEU A 50 7.246 0.096 1.670 1.00 0.56 O ATOM 391 CB LEU A 50 5.703 -2.735 1.858 1.00 0.46 C ATOM 392 CG LEU A 50 4.748 -1.655 2.326 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.455 -0.669 1.209 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.464 -2.266 2.849 1.00 0.59 C ATOM 0 H LEU A 50 7.761 -4.060 1.759 1.00 0.37 H new ATOM 0 HA LEU A 50 6.693 -1.905 0.160 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.171 -3.396 1.174 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.996 -3.336 2.719 1.00 0.46 H new ATOM 0 HG LEU A 50 5.226 -1.111 3.141 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.767 0.096 1.570 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.384 -0.199 0.886 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.003 -1.195 0.368 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.792 -1.474 3.180 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.985 -2.840 2.056 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.690 -2.924 3.688 1.00 0.59 H new ATOM 402 N ARG A 51 8.470 -1.390 2.811 1.00 0.31 N ATOM 403 CA ARG A 51 9.158 -0.396 3.604 1.00 0.40 C ATOM 404 C ARG A 51 10.105 0.401 2.726 1.00 0.42 C ATOM 405 O ARG A 51 10.229 1.619 2.865 1.00 0.61 O ATOM 406 CB ARG A 51 9.903 -1.073 4.745 1.00 0.46 C ATOM 407 CG ARG A 51 8.967 -1.774 5.705 1.00 0.70 C ATOM 408 CD ARG A 51 8.727 -0.942 6.953 1.00 0.88 C ATOM 409 NE ARG A 51 9.967 -0.693 7.685 1.00 1.60 N ATOM 410 CZ ARG A 51 10.217 0.417 8.375 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.332 1.399 8.393 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.361 0.549 9.031 1.00 3.08 N ATOM 0 H ARG A 51 8.745 -2.351 3.014 1.00 0.31 H new ATOM 0 HA ARG A 51 8.432 0.295 4.033 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.609 -1.796 4.337 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.486 -0.329 5.288 1.00 0.46 H new ATOM 0 HG2 ARG A 51 8.016 -1.972 5.209 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.387 -2.740 5.985 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.272 0.009 6.674 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.018 -1.456 7.602 1.00 0.88 H new ATOM 0 HE ARG A 51 10.686 -1.416 7.666 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.457 1.306 7.878 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.525 2.249 8.922 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.052 -0.201 9.008 1.00 3.08 H new ATOM 0 HH22 ARG A 51 11.551 1.401 9.559 1.00 3.08 H new ATOM 424 N ASN A 52 10.772 -0.291 1.823 1.00 0.40 N ATOM 425 CA ASN A 52 11.682 0.362 0.892 1.00 0.51 C ATOM 426 C ASN A 52 10.879 0.921 -0.265 1.00 0.47 C ATOM 427 O ASN A 52 11.191 1.979 -0.804 1.00 0.65 O ATOM 428 CB ASN A 52 12.763 -0.596 0.377 1.00 0.68 C ATOM 429 CG ASN A 52 12.240 -1.993 0.133 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.297 -2.818 1.162 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 11.793 -2.324 -0.968 1.00 1.39 N flip ATOM 0 H ASN A 52 10.704 -1.303 1.711 1.00 0.40 H new ATOM 0 HA ASN A 52 12.196 1.167 1.418 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.179 -0.202 -0.550 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.578 -0.639 1.100 1.00 0.68 H new ATOM 0 HD21 ASN A 52 11.770 -1.650 -1.733 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.446 -3.272 -1.114 1.00 1.39 H new ATOM 437 N ALA A 53 9.815 0.216 -0.612 1.00 0.39 N ATOM 438 CA ALA A 53 8.945 0.640 -1.689 1.00 0.35 C ATOM 439 C ALA A 53 8.190 1.888 -1.278 1.00 0.32 C ATOM 440 O ALA A 53 7.577 1.928 -0.212 1.00 0.50 O ATOM 441 CB ALA A 53 7.960 -0.455 -2.050 1.00 0.38 C ATOM 0 H ALA A 53 9.535 -0.655 -0.160 1.00 0.39 H new ATOM 0 HA ALA A 53 9.560 0.855 -2.563 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.317 -0.113 -2.861 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.505 -1.344 -2.368 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.349 -0.696 -1.180 1.00 0.38 H new ATOM 447 N SER A 54 8.230 2.902 -2.109 1.00 0.27 N ATOM 448 CA SER A 54 7.544 4.127 -1.818 1.00 0.28 C ATOM 449 C SER A 54 6.380 4.247 -2.775 1.00 0.22 C ATOM 450 O SER A 54 6.112 3.325 -3.546 1.00 0.26 O ATOM 451 CB SER A 54 8.507 5.307 -1.944 1.00 0.38 C ATOM 452 OG SER A 54 9.731 5.027 -1.285 1.00 0.86 O ATOM 0 H SER A 54 8.735 2.897 -2.995 1.00 0.27 H new ATOM 0 HA SER A 54 7.167 4.130 -0.795 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.695 5.519 -2.997 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.053 6.201 -1.515 1.00 0.38 H new ATOM 0 HG SER A 54 10.335 5.793 -1.378 1.00 0.86 H new ATOM 458 N VAL A 55 5.707 5.366 -2.755 1.00 0.23 N ATOM 459 CA VAL A 55 4.568 5.555 -3.621 1.00 0.23 C ATOM 460 C VAL A 55 4.871 5.013 -5.001 1.00 0.24 C ATOM 461 O VAL A 55 4.055 4.340 -5.617 1.00 0.28 O ATOM 462 CB VAL A 55 4.214 7.034 -3.732 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.295 7.253 -4.915 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.578 7.516 -2.440 1.00 0.35 C ATOM 0 H VAL A 55 5.924 6.160 -2.152 1.00 0.23 H new ATOM 0 HA VAL A 55 3.722 5.018 -3.191 1.00 0.23 H new ATOM 0 HB VAL A 55 5.122 7.615 -3.895 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.045 8.311 -4.990 1.00 0.37 H new ATOM 0 HG12 VAL A 55 3.795 6.933 -5.829 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.382 6.673 -4.779 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.329 8.573 -2.529 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.670 6.945 -2.246 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.278 7.377 -1.616 1.00 0.35 H new ATOM 470 N GLU A 56 6.057 5.322 -5.471 1.00 0.28 N ATOM 471 CA GLU A 56 6.505 4.882 -6.775 1.00 0.36 C ATOM 472 C GLU A 56 6.254 3.393 -6.981 1.00 0.35 C ATOM 473 O GLU A 56 5.726 2.979 -8.012 1.00 0.46 O ATOM 474 CB GLU A 56 7.989 5.181 -6.932 1.00 0.43 C ATOM 475 CG GLU A 56 8.793 5.026 -5.653 1.00 0.55 C ATOM 476 CD GLU A 56 10.266 5.285 -5.873 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.611 6.092 -6.770 1.00 1.37 O ATOM 478 OE2 GLU A 56 11.094 4.684 -5.153 1.00 1.90 O ATOM 0 H GLU A 56 6.739 5.885 -4.962 1.00 0.28 H new ATOM 0 HA GLU A 56 5.935 5.424 -7.529 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.404 4.518 -7.691 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.106 6.200 -7.300 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.412 5.716 -4.900 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.657 4.019 -5.260 1.00 0.55 H new ATOM 485 N GLU A 57 6.629 2.590 -6.000 1.00 0.29 N ATOM 486 CA GLU A 57 6.461 1.156 -6.087 1.00 0.34 C ATOM 487 C GLU A 57 5.081 0.746 -5.605 1.00 0.30 C ATOM 488 O GLU A 57 4.384 -0.033 -6.249 1.00 0.36 O ATOM 489 CB GLU A 57 7.507 0.469 -5.236 1.00 0.39 C ATOM 490 CG GLU A 57 8.586 -0.219 -6.034 1.00 0.71 C ATOM 491 CD GLU A 57 8.030 -1.241 -6.999 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.848 -2.411 -6.595 1.00 1.54 O ATOM 493 OE2 GLU A 57 7.769 -0.884 -8.164 1.00 1.59 O ATOM 0 H GLU A 57 7.054 2.913 -5.131 1.00 0.29 H new ATOM 0 HA GLU A 57 6.574 0.859 -7.130 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.968 1.206 -4.579 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.017 -0.265 -4.597 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.155 0.527 -6.588 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.281 -0.709 -5.352 1.00 0.71 H new ATOM 500 N ILE A 58 4.707 1.283 -4.460 1.00 0.24 N ATOM 501 CA ILE A 58 3.429 0.988 -3.854 1.00 0.24 C ATOM 502 C ILE A 58 2.303 1.317 -4.813 1.00 0.27 C ATOM 503 O ILE A 58 1.246 0.707 -4.789 1.00 0.36 O ATOM 504 CB ILE A 58 3.254 1.787 -2.556 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.168 1.234 -1.461 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.811 1.746 -2.105 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.457 2.222 -0.354 1.00 0.30 C ATOM 0 H ILE A 58 5.282 1.935 -3.926 1.00 0.24 H new ATOM 0 HA ILE A 58 3.398 -0.076 -3.621 1.00 0.24 H new ATOM 0 HB ILE A 58 3.531 2.824 -2.747 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.708 0.344 -1.031 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.110 0.920 -1.911 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.702 2.317 -1.183 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.176 2.179 -2.878 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.514 0.712 -1.929 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.111 1.759 0.385 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.946 3.102 -0.771 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.523 2.518 0.123 1.00 0.30 H new ATOM 514 N ALA A 59 2.537 2.296 -5.658 1.00 0.24 N ATOM 515 CA ALA A 59 1.543 2.702 -6.636 1.00 0.28 C ATOM 516 C ALA A 59 1.448 1.690 -7.774 1.00 0.34 C ATOM 517 O ALA A 59 1.098 2.043 -8.901 1.00 0.43 O ATOM 518 CB ALA A 59 1.871 4.081 -7.182 1.00 0.29 C ATOM 0 H ALA A 59 3.406 2.828 -5.691 1.00 0.24 H new ATOM 0 HA ALA A 59 0.575 2.742 -6.137 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.117 4.371 -7.914 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.881 4.803 -6.365 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.851 4.060 -7.659 1.00 0.29 H new ATOM 524 N LYS A 60 1.738 0.431 -7.478 1.00 0.34 N ATOM 525 CA LYS A 60 1.689 -0.620 -8.482 1.00 0.42 C ATOM 526 C LYS A 60 0.808 -1.747 -7.990 1.00 0.42 C ATOM 527 O LYS A 60 1.140 -2.927 -8.109 1.00 0.51 O ATOM 528 CB LYS A 60 3.087 -1.151 -8.770 1.00 0.49 C ATOM 529 CG LYS A 60 3.857 -0.347 -9.805 1.00 0.61 C ATOM 530 CD LYS A 60 3.897 1.133 -9.465 1.00 0.60 C ATOM 531 CE LYS A 60 4.829 1.893 -10.391 1.00 0.75 C ATOM 532 NZ LYS A 60 6.253 1.551 -10.153 1.00 1.10 N ATOM 0 H LYS A 60 2.010 0.113 -6.548 1.00 0.34 H new ATOM 0 HA LYS A 60 1.278 -0.207 -9.403 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.656 -1.166 -7.841 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.008 -2.183 -9.113 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.875 -0.730 -9.877 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.396 -0.481 -10.784 1.00 0.61 H new ATOM 0 HD2 LYS A 60 2.893 1.551 -9.536 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.224 1.261 -8.433 1.00 0.60 H new ATOM 0 HE2 LYS A 60 4.571 1.670 -11.426 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.685 2.964 -10.250 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 6.846 2.013 -10.872 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.536 1.879 -9.207 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.377 0.520 -10.213 1.00 1.10 H new ATOM 546 N VAL A 61 -0.307 -1.361 -7.417 1.00 0.39 N ATOM 547 CA VAL A 61 -1.251 -2.312 -6.867 1.00 0.43 C ATOM 548 C VAL A 61 -2.697 -1.882 -7.140 1.00 0.50 C ATOM 549 O VAL A 61 -2.942 -0.823 -7.720 1.00 0.58 O ATOM 550 CB VAL A 61 -1.018 -2.463 -5.350 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.436 -3.834 -5.020 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.097 -1.373 -4.849 1.00 0.35 C ATOM 0 H VAL A 61 -0.587 -0.385 -7.318 1.00 0.39 H new ATOM 0 HA VAL A 61 -1.090 -3.273 -7.355 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.982 -2.371 -4.849 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.281 -3.914 -3.944 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.127 -4.611 -5.346 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.517 -3.958 -5.534 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.058 -1.492 -3.777 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.861 -1.441 -5.364 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.546 -0.399 -5.044 1.00 0.35 H new ATOM 558 N PRO A 62 -3.664 -2.693 -6.710 1.00 0.56 N ATOM 559 CA PRO A 62 -5.098 -2.444 -6.897 1.00 0.66 C ATOM 560 C PRO A 62 -5.484 -1.010 -6.589 1.00 0.71 C ATOM 561 O PRO A 62 -5.635 -0.635 -5.423 1.00 1.49 O ATOM 562 CB PRO A 62 -5.753 -3.388 -5.875 1.00 0.75 C ATOM 563 CG PRO A 62 -4.623 -3.872 -5.031 1.00 0.72 C ATOM 564 CD PRO A 62 -3.459 -3.922 -5.960 1.00 0.62 C ATOM 0 HA PRO A 62 -5.406 -2.612 -7.929 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.500 -2.867 -5.276 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.261 -4.216 -6.369 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.435 -3.198 -4.195 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.836 -4.854 -4.608 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.506 -3.930 -5.430 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.476 -4.805 -6.599 1.00 0.62 H new ATOM 572 N GLY A 63 -5.626 -0.204 -7.624 1.00 0.68 N ATOM 573 CA GLY A 63 -5.995 1.177 -7.432 1.00 0.65 C ATOM 574 C GLY A 63 -4.934 1.953 -6.681 1.00 0.48 C ATOM 575 O GLY A 63 -4.817 3.167 -6.827 1.00 0.52 O ATOM 0 H GLY A 63 -5.492 -0.482 -8.596 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.166 1.644 -8.402 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.936 1.227 -6.884 1.00 0.65 H new ATOM 579 N ILE A 64 -4.144 1.249 -5.887 1.00 0.39 N ATOM 580 CA ILE A 64 -3.113 1.856 -5.110 1.00 0.30 C ATOM 581 C ILE A 64 -2.193 2.676 -5.974 1.00 0.39 C ATOM 582 O ILE A 64 -1.412 2.154 -6.772 1.00 0.41 O ATOM 583 CB ILE A 64 -2.296 0.801 -4.361 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.238 -0.114 -3.565 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.280 1.485 -3.460 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.538 -1.114 -2.667 1.00 0.42 C ATOM 0 H ILE A 64 -4.212 0.238 -5.773 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.599 2.511 -4.387 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.749 0.180 -5.071 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.894 0.506 -2.954 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.873 -0.657 -4.265 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.700 0.731 -2.928 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.611 2.097 -4.065 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.800 2.118 -2.740 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.281 -1.717 -2.145 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.903 -1.763 -3.270 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.925 -0.583 -1.939 1.00 0.42 H new ATOM 593 N SER A 65 -2.326 3.964 -5.821 1.00 0.58 N ATOM 594 CA SER A 65 -1.539 4.920 -6.516 1.00 0.80 C ATOM 595 C SER A 65 -1.516 6.125 -5.621 1.00 0.98 C ATOM 596 O SER A 65 -2.212 6.121 -4.611 1.00 1.90 O ATOM 597 CB SER A 65 -2.164 5.232 -7.874 1.00 0.75 C ATOM 598 OG SER A 65 -2.474 4.034 -8.576 1.00 1.17 O ATOM 0 H SER A 65 -3.008 4.381 -5.188 1.00 0.58 H new ATOM 0 HA SER A 65 -0.530 4.565 -6.725 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.070 5.822 -7.735 1.00 0.75 H new ATOM 0 HB3 SER A 65 -1.477 5.837 -8.465 1.00 0.75 H new ATOM 0 HG SER A 65 -3.300 3.649 -8.216 1.00 1.17 H new ATOM 604 N GLN A 66 -0.715 7.103 -5.945 1.00 0.76 N ATOM 605 CA GLN A 66 -0.627 8.315 -5.150 1.00 0.75 C ATOM 606 C GLN A 66 -1.563 8.280 -3.942 1.00 0.61 C ATOM 607 O GLN A 66 -1.114 8.322 -2.805 1.00 0.69 O ATOM 608 CB GLN A 66 -1.004 9.491 -6.025 1.00 0.79 C ATOM 609 CG GLN A 66 -0.741 10.841 -5.380 1.00 1.07 C ATOM 610 CD GLN A 66 0.734 11.087 -5.137 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.052 11.773 -4.051 1.00 2.04 O flip ATOM 612 NE2 GLN A 66 1.584 10.648 -5.914 1.00 1.26 N flip ATOM 0 H GLN A 66 -0.104 7.091 -6.762 1.00 0.76 H new ATOM 0 HA GLN A 66 0.394 8.404 -4.779 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.447 9.430 -6.960 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.062 9.419 -6.279 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -1.138 11.630 -6.019 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.277 10.899 -4.433 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.297 10.124 -6.741 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.574 10.809 -5.730 1.00 1.26 H new ATOM 620 N GLY A 67 -2.857 8.134 -4.193 1.00 0.48 N ATOM 621 CA GLY A 67 -3.806 8.115 -3.097 1.00 0.48 C ATOM 622 C GLY A 67 -3.544 6.990 -2.116 1.00 0.41 C ATOM 623 O GLY A 67 -3.212 7.234 -0.958 1.00 0.55 O ATOM 0 H GLY A 67 -3.263 8.030 -5.123 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.765 9.068 -2.570 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.815 8.015 -3.497 1.00 0.48 H new ATOM 627 N LEU A 68 -3.665 5.754 -2.577 1.00 0.27 N ATOM 628 CA LEU A 68 -3.413 4.605 -1.723 1.00 0.24 C ATOM 629 C LEU A 68 -1.918 4.439 -1.575 1.00 0.19 C ATOM 630 O LEU A 68 -1.406 4.154 -0.500 1.00 0.19 O ATOM 631 CB LEU A 68 -4.037 3.330 -2.312 1.00 0.27 C ATOM 632 CG LEU A 68 -4.698 2.393 -1.296 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.846 2.262 -0.044 1.00 0.39 C ATOM 634 CD2 LEU A 68 -6.089 2.889 -0.951 1.00 0.42 C ATOM 0 H LEU A 68 -3.935 5.522 -3.533 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.871 4.771 -0.748 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.782 3.619 -3.053 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.261 2.776 -2.840 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.785 1.404 -1.746 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.337 1.592 0.662 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.869 1.858 -0.309 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.720 3.243 0.415 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.547 2.214 -0.228 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -6.023 3.889 -0.522 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.698 2.921 -1.854 1.00 0.42 H new ATOM 642 N ALA A 69 -1.227 4.641 -2.677 1.00 0.19 N ATOM 643 CA ALA A 69 0.220 4.539 -2.696 1.00 0.18 C ATOM 644 C ALA A 69 0.800 5.329 -1.538 1.00 0.15 C ATOM 645 O ALA A 69 1.551 4.794 -0.726 1.00 0.20 O ATOM 646 CB ALA A 69 0.773 5.034 -4.024 1.00 0.24 C ATOM 0 H ALA A 69 -1.645 4.878 -3.577 1.00 0.19 H new ATOM 0 HA ALA A 69 0.507 3.493 -2.586 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.860 4.950 -4.020 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.366 4.431 -4.835 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.490 6.077 -4.170 1.00 0.24 H new ATOM 652 N GLU A 70 0.445 6.605 -1.462 1.00 0.18 N ATOM 653 CA GLU A 70 0.913 7.450 -0.377 1.00 0.21 C ATOM 654 C GLU A 70 0.429 6.870 0.935 1.00 0.21 C ATOM 655 O GLU A 70 1.196 6.649 1.871 1.00 0.25 O ATOM 656 CB GLU A 70 0.374 8.873 -0.513 1.00 0.28 C ATOM 657 CG GLU A 70 0.944 9.642 -1.681 1.00 0.39 C ATOM 658 CD GLU A 70 1.154 11.096 -1.348 1.00 0.67 C ATOM 659 OE1 GLU A 70 0.152 11.840 -1.244 1.00 0.81 O ATOM 660 OE2 GLU A 70 2.321 11.510 -1.183 1.00 1.10 O ATOM 0 H GLU A 70 -0.162 7.073 -2.135 1.00 0.18 H new ATOM 0 HA GLU A 70 2.002 7.486 -0.411 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.710 8.831 -0.615 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.587 9.419 0.406 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.893 9.197 -1.980 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.270 9.559 -2.534 1.00 0.39 H new ATOM 667 N LYS A 71 -0.859 6.592 0.966 1.00 0.23 N ATOM 668 CA LYS A 71 -1.502 6.051 2.138 1.00 0.28 C ATOM 669 C LYS A 71 -0.688 4.898 2.694 1.00 0.30 C ATOM 670 O LYS A 71 -0.504 4.776 3.907 1.00 0.41 O ATOM 671 CB LYS A 71 -2.912 5.607 1.758 1.00 0.32 C ATOM 672 CG LYS A 71 -3.900 6.758 1.604 1.00 0.52 C ATOM 673 CD LYS A 71 -3.197 8.106 1.513 1.00 0.42 C ATOM 674 CE LYS A 71 -4.096 9.170 0.900 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.008 9.778 1.907 1.00 1.08 N ATOM 0 H LYS A 71 -1.487 6.737 0.175 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.568 6.809 2.918 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.868 5.051 0.821 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.284 4.921 2.519 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.502 6.602 0.709 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.585 6.763 2.452 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.886 8.422 2.509 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.292 8.005 0.914 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -3.481 9.950 0.451 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.686 8.728 0.097 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -5.895 10.063 1.445 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.214 9.083 2.653 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -4.553 10.613 2.327 1.00 1.08 H new ATOM 689 N ILE A 72 -0.202 4.052 1.804 1.00 0.23 N ATOM 690 CA ILE A 72 0.617 2.925 2.207 1.00 0.25 C ATOM 691 C ILE A 72 2.014 3.413 2.527 1.00 0.24 C ATOM 692 O ILE A 72 2.594 3.063 3.548 1.00 0.29 O ATOM 693 CB ILE A 72 0.698 1.863 1.101 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.706 1.448 0.669 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.490 0.657 1.569 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.730 0.363 -0.382 1.00 0.34 C ATOM 0 H ILE A 72 -0.360 4.124 0.799 1.00 0.23 H new ATOM 0 HA ILE A 72 0.159 2.470 3.085 1.00 0.25 H new ATOM 0 HB ILE A 72 1.215 2.294 0.244 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.258 1.104 1.544 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.230 2.323 0.285 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.534 -0.082 0.769 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.501 0.966 1.834 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.005 0.219 2.441 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.763 0.124 -0.635 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.208 0.709 -1.274 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.236 -0.529 0.004 1.00 0.34 H new ATOM 703 N PHE A 73 2.525 4.268 1.661 1.00 0.22 N ATOM 704 CA PHE A 73 3.854 4.824 1.829 1.00 0.25 C ATOM 705 C PHE A 73 4.057 5.242 3.277 1.00 0.31 C ATOM 706 O PHE A 73 5.032 4.846 3.925 1.00 0.41 O ATOM 707 CB PHE A 73 4.030 6.026 0.896 1.00 0.28 C ATOM 708 CG PHE A 73 5.131 6.962 1.297 1.00 0.34 C ATOM 709 CD1 PHE A 73 4.947 7.873 2.325 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.360 6.924 0.654 1.00 0.54 C ATOM 711 CE1 PHE A 73 5.967 8.725 2.704 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.381 7.776 1.028 1.00 0.66 C ATOM 713 CZ PHE A 73 7.159 8.717 2.029 1.00 0.64 C ATOM 0 H PHE A 73 2.035 4.594 0.828 1.00 0.22 H new ATOM 0 HA PHE A 73 4.599 4.070 1.576 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.227 5.663 -0.113 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.093 6.581 0.857 1.00 0.28 H new ATOM 0 HD1 PHE A 73 3.996 7.918 2.835 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.520 6.220 -0.149 1.00 0.54 H new ATOM 0 HE1 PHE A 73 5.824 9.399 3.535 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.346 7.712 0.547 1.00 0.66 H new ATOM 0 HZ PHE A 73 7.924 9.439 2.273 1.00 0.64 H new ATOM 723 N TRP A 74 3.124 6.030 3.787 1.00 0.34 N ATOM 724 CA TRP A 74 3.200 6.494 5.157 1.00 0.45 C ATOM 725 C TRP A 74 3.269 5.309 6.105 1.00 0.48 C ATOM 726 O TRP A 74 3.907 5.371 7.151 1.00 0.64 O ATOM 727 CB TRP A 74 1.989 7.363 5.496 1.00 0.59 C ATOM 728 CG TRP A 74 1.805 8.523 4.567 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.830 8.671 3.623 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.618 9.698 4.491 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.986 9.868 2.967 1.00 1.04 N ATOM 732 CE2 TRP A 74 2.079 10.515 3.481 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.751 10.140 5.176 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.633 11.745 3.144 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.303 11.361 4.841 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.745 12.153 3.830 1.00 1.50 C ATOM 0 H TRP A 74 2.308 6.359 3.272 1.00 0.34 H new ATOM 0 HA TRP A 74 4.103 7.095 5.270 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.091 6.745 5.474 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.094 7.737 6.514 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.050 7.952 3.421 1.00 0.90 H new ATOM 0 HE1 TRP A 74 0.386 10.218 2.220 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.190 9.536 5.957 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 2.200 12.358 2.367 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.179 11.710 5.367 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.200 13.102 3.587 1.00 1.50 H new ATOM 747 N SER A 75 2.620 4.220 5.728 1.00 0.52 N ATOM 748 CA SER A 75 2.598 3.028 6.556 1.00 0.67 C ATOM 749 C SER A 75 4.013 2.549 6.862 1.00 0.76 C ATOM 750 O SER A 75 4.251 1.867 7.860 1.00 1.22 O ATOM 751 CB SER A 75 1.789 1.926 5.867 1.00 0.84 C ATOM 752 OG SER A 75 0.530 2.425 5.428 1.00 1.00 O ATOM 0 H SER A 75 2.102 4.138 4.853 1.00 0.52 H new ATOM 0 HA SER A 75 2.119 3.274 7.504 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.348 1.536 5.016 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.636 1.095 6.556 1.00 0.84 H new ATOM 0 HG SER A 75 -0.033 1.679 5.135 1.00 1.00 H new ATOM 758 N LEU A 76 4.960 2.920 6.020 1.00 0.64 N ATOM 759 CA LEU A 76 6.346 2.512 6.217 1.00 0.84 C ATOM 760 C LEU A 76 7.244 3.723 6.272 1.00 1.07 C ATOM 761 O LEU A 76 7.832 4.053 7.299 1.00 1.45 O ATOM 762 CB LEU A 76 6.850 1.616 5.079 1.00 0.92 C ATOM 763 CG LEU A 76 5.808 1.011 4.146 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.757 0.248 4.927 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.182 2.083 3.273 1.00 1.31 C ATOM 0 H LEU A 76 4.800 3.500 5.196 1.00 0.64 H new ATOM 0 HA LEU A 76 6.376 1.956 7.154 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.545 2.199 4.474 1.00 0.92 H new ATOM 0 HB3 LEU A 76 7.420 0.799 5.521 1.00 0.92 H new ATOM 0 HG LEU A 76 6.309 0.299 3.490 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.026 -0.173 4.237 1.00 1.19 H new ATOM 0 HD12 LEU A 76 5.233 -0.557 5.487 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.255 0.925 5.619 1.00 1.19 H new ATOM 0 HD21 LEU A 76 4.441 1.629 2.615 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.699 2.829 3.903 1.00 1.31 H new ATOM 0 HD23 LEU A 76 5.956 2.561 2.673 1.00 1.31 H new ATOM 773 N LYS A 77 7.319 4.375 5.139 1.00 1.10 N ATOM 774 CA LYS A 77 8.148 5.560 4.961 1.00 1.55 C ATOM 775 C LYS A 77 7.808 6.669 5.955 1.00 1.37 C ATOM 776 O LYS A 77 8.319 7.784 5.835 1.00 1.74 O ATOM 777 CB LYS A 77 7.992 6.089 3.540 1.00 2.28 C ATOM 778 CG LYS A 77 8.924 5.435 2.534 1.00 2.99 C ATOM 779 CD LYS A 77 8.595 3.966 2.346 1.00 3.04 C ATOM 780 CE LYS A 77 9.312 3.393 1.137 1.00 3.86 C ATOM 781 NZ LYS A 77 10.770 3.663 1.182 1.00 4.42 N ATOM 0 H LYS A 77 6.805 4.103 4.301 1.00 1.10 H new ATOM 0 HA LYS A 77 9.180 5.260 5.145 1.00 1.55 H new ATOM 0 HB2 LYS A 77 6.962 5.938 3.218 1.00 2.28 H new ATOM 0 HB3 LYS A 77 8.171 7.164 3.541 1.00 2.28 H new ATOM 0 HG2 LYS A 77 8.849 5.951 1.577 1.00 2.99 H new ATOM 0 HG3 LYS A 77 9.955 5.538 2.871 1.00 2.99 H new ATOM 0 HD2 LYS A 77 8.880 3.410 3.239 1.00 3.04 H new ATOM 0 HD3 LYS A 77 7.519 3.844 2.225 1.00 3.04 H new ATOM 0 HE2 LYS A 77 9.143 2.317 1.090 1.00 3.86 H new ATOM 0 HE3 LYS A 77 8.891 3.822 0.228 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 11.225 3.256 0.340 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 10.932 4.690 1.201 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 11.177 3.232 2.037 1.00 4.42 H new ATOM 795 N HIS A 78 6.954 6.379 6.926 1.00 1.66 N ATOM 796 CA HIS A 78 6.582 7.376 7.915 1.00 2.18 C ATOM 797 C HIS A 78 5.662 6.763 8.958 1.00 2.90 C ATOM 798 O HIS A 78 5.760 5.537 9.179 1.00 3.54 O ATOM 799 CB HIS A 78 5.898 8.563 7.243 1.00 2.51 C ATOM 800 CG HIS A 78 5.841 9.779 8.108 1.00 3.19 C ATOM 801 ND1 HIS A 78 6.943 10.558 8.373 1.00 3.85 N ATOM 802 CD2 HIS A 78 4.808 10.360 8.761 1.00 3.87 C ATOM 803 CE1 HIS A 78 6.593 11.562 9.150 1.00 4.66 C ATOM 804 NE2 HIS A 78 5.303 11.465 9.404 1.00 4.69 N ATOM 805 OXT HIS A 78 4.853 7.506 9.562 1.00 3.32 O ATOM 0 H HIS A 78 6.510 5.469 7.049 1.00 1.66 H new ATOM 0 HA HIS A 78 7.487 7.730 8.409 1.00 2.18 H new ATOM 0 HB2 HIS A 78 6.428 8.805 6.322 1.00 2.51 H new ATOM 0 HB3 HIS A 78 4.884 8.278 6.962 1.00 2.51 H new ATOM 0 HD2 HIS A 78 3.784 10.017 8.773 1.00 3.87 H new ATOM 0 HE1 HIS A 78 7.252 12.335 9.517 1.00 4.66 H new ATOM 0 HE2 HIS A 78 4.762 12.107 9.984 1.00 4.69 H new TER 814 HIS A 78