USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 471 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 45 TYR OH : rot 180:sc= -0.211 USER MOD Set 1.2: A 58 LYS NZ :NH3+ -110:sc= -2.27! (180deg=-2.89!) USER MOD Set 2.1: A 4 THR OG1 : rot 22:sc= 0.581 USER MOD Set 2.2: A 34 LYS NZ :NH3+ -167:sc= -3.13! (180deg=-2.88) USER MOD Set 3.1: A 14 ASN : amide:sc= 0.532 K(o=1.1,f=-0.79) USER MOD Set 3.2: A 28 SER OG : rot -74:sc= 0.587 USER MOD Set 4.1: A 8 ASN :FLIP amide:sc= -0.541 F(o=-9.8!,f=-4.6) USER MOD Set 4.2: A 62 LYS NZ :NH3+ -110:sc= -4.02! (180deg=-3.76!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 47:sc= 0.192 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 60:sc= -1.07! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0945 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.0581 F(o=-1.4!,f=-0.058) USER MOD Single : A 33 THR OG1 : rot 137:sc= 0.335 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 55 TYR OH : rot 150:sc= -0.503 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N LYS A 3 7.964 5.283 7.287 1.00 0.00 N ATOM 29 CA LYS A 3 8.522 4.173 6.451 1.00 0.00 C ATOM 30 C LYS A 3 7.902 4.228 5.058 1.00 0.00 C ATOM 31 O LYS A 3 6.817 4.744 4.872 1.00 0.00 O ATOM 32 CB LYS A 3 8.189 2.826 7.093 1.00 0.00 C ATOM 33 CG LYS A 3 8.940 2.688 8.418 1.00 0.00 C ATOM 34 CD LYS A 3 8.623 1.326 9.042 1.00 0.00 C ATOM 35 CE LYS A 3 9.379 1.178 10.365 1.00 0.00 C ATOM 36 NZ LYS A 3 9.070 -0.149 10.968 1.00 0.00 N ATOM 0 HA LYS A 3 9.604 4.286 6.380 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.115 2.748 7.263 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.465 2.014 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.013 2.784 8.252 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.650 3.489 9.098 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.550 1.234 9.212 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.907 0.526 8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.452 1.271 10.196 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.094 1.976 11.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.583 -0.250 11.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.047 -0.221 11.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.363 -0.904 10.315 1.00 0.00 H new ATOM 50 N THR A 4 8.592 3.704 4.081 1.00 0.00 N ATOM 51 CA THR A 4 8.065 3.711 2.680 1.00 0.00 C ATOM 52 C THR A 4 8.126 2.296 2.105 1.00 0.00 C ATOM 53 O THR A 4 9.165 1.660 2.081 1.00 0.00 O ATOM 54 CB THR A 4 8.910 4.655 1.826 1.00 0.00 C ATOM 55 OG1 THR A 4 10.248 4.180 1.773 1.00 0.00 O ATOM 56 CG2 THR A 4 8.884 6.055 2.443 1.00 0.00 C ATOM 0 H THR A 4 9.507 3.267 4.192 1.00 0.00 H new ATOM 0 HA THR A 4 7.030 4.053 2.679 1.00 0.00 H new ATOM 0 HB THR A 4 8.504 4.696 0.815 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.263 3.221 1.975 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.486 6.731 1.836 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.857 6.417 2.480 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.291 6.015 3.453 1.00 0.00 H new ATOM 64 N GLY A 5 7.007 1.807 1.645 1.00 0.00 N ATOM 65 CA GLY A 5 6.946 0.432 1.065 1.00 0.00 C ATOM 66 C GLY A 5 6.979 0.505 -0.463 1.00 0.00 C ATOM 67 O GLY A 5 6.330 1.335 -1.075 1.00 0.00 O ATOM 0 H GLY A 5 6.119 2.308 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.786 -0.162 1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.036 -0.070 1.393 1.00 0.00 H new ATOM 71 N ILE A 6 7.737 -0.361 -1.081 1.00 0.00 N ATOM 72 CA ILE A 6 7.835 -0.365 -2.571 1.00 0.00 C ATOM 73 C ILE A 6 6.827 -1.360 -3.151 1.00 0.00 C ATOM 74 O ILE A 6 6.876 -2.547 -2.887 1.00 0.00 O ATOM 75 CB ILE A 6 9.257 -0.757 -2.977 1.00 0.00 C ATOM 76 CG1 ILE A 6 10.228 0.362 -2.571 1.00 0.00 C ATOM 77 CG2 ILE A 6 9.325 -0.959 -4.493 1.00 0.00 C ATOM 78 CD1 ILE A 6 10.257 0.523 -1.044 1.00 0.00 C ATOM 0 H ILE A 6 8.298 -1.073 -0.613 1.00 0.00 H new ATOM 0 HA ILE A 6 7.609 0.628 -2.960 1.00 0.00 H new ATOM 0 HB ILE A 6 9.532 -1.685 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 6 11.229 0.133 -2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.925 1.300 -3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.339 -1.238 -4.778 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.635 -1.751 -4.786 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.049 -0.032 -4.996 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.950 1.320 -0.775 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.259 0.774 -0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.583 -0.411 -0.586 1.00 0.00 H new ATOM 90 N VAL A 7 5.916 -0.872 -3.945 1.00 0.00 N ATOM 91 CA VAL A 7 4.890 -1.762 -4.560 1.00 0.00 C ATOM 92 C VAL A 7 5.494 -2.500 -5.754 1.00 0.00 C ATOM 93 O VAL A 7 6.155 -1.917 -6.594 1.00 0.00 O ATOM 94 CB VAL A 7 3.702 -0.918 -5.026 1.00 0.00 C ATOM 95 CG1 VAL A 7 2.721 -1.795 -5.808 1.00 0.00 C ATOM 96 CG2 VAL A 7 2.993 -0.331 -3.805 1.00 0.00 C ATOM 0 H VAL A 7 5.837 0.113 -4.197 1.00 0.00 H new ATOM 0 HA VAL A 7 4.554 -2.491 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 7 4.058 -0.113 -5.669 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.876 -1.191 -6.138 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.225 -2.220 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.362 -2.600 -5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.145 0.272 -4.131 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.639 -1.140 -3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.689 0.294 -3.246 1.00 0.00 H new ATOM 106 N ASN A 8 5.275 -3.783 -5.832 1.00 0.00 N ATOM 107 CA ASN A 8 5.834 -4.578 -6.966 1.00 0.00 C ATOM 108 C ASN A 8 4.804 -5.611 -7.427 1.00 0.00 C ATOM 109 O ASN A 8 4.552 -6.600 -6.764 1.00 0.00 O ATOM 110 CB ASN A 8 7.106 -5.286 -6.505 1.00 0.00 C ATOM 111 CG ASN A 8 7.697 -6.078 -7.673 1.00 0.00 C ATOM 112 OD1 ASN A 8 8.275 -7.224 -7.441 1.00 0.00 O flip ATOM 113 ND2 ASN A 8 7.629 -5.650 -8.809 1.00 0.00 N flip ATOM 0 H ASN A 8 4.730 -4.319 -5.157 1.00 0.00 H new ATOM 0 HA ASN A 8 6.069 -3.914 -7.798 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.830 -4.557 -6.142 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.883 -5.955 -5.674 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.177 -4.754 -8.990 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.024 -6.187 -9.581 1.00 0.00 H new ATOM 120 N VAL A 9 4.207 -5.380 -8.567 1.00 0.00 N ATOM 121 CA VAL A 9 3.188 -6.333 -9.105 1.00 0.00 C ATOM 122 C VAL A 9 3.394 -6.510 -10.609 1.00 0.00 C ATOM 123 O VAL A 9 3.872 -5.625 -11.292 1.00 0.00 O ATOM 124 CB VAL A 9 1.778 -5.790 -8.842 1.00 0.00 C ATOM 125 CG1 VAL A 9 1.503 -5.797 -7.339 1.00 0.00 C ATOM 126 CG2 VAL A 9 1.660 -4.357 -9.375 1.00 0.00 C ATOM 0 H VAL A 9 4.383 -4.565 -9.154 1.00 0.00 H new ATOM 0 HA VAL A 9 3.301 -7.296 -8.607 1.00 0.00 H new ATOM 0 HB VAL A 9 1.051 -6.422 -9.352 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.501 -5.411 -7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.576 -6.817 -6.960 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.235 -5.168 -6.832 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.656 -3.979 -9.184 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.389 -3.721 -8.872 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.852 -4.351 -10.448 1.00 0.00 H new ATOM 136 N SER A 10 3.026 -7.650 -11.122 1.00 0.00 N ATOM 137 CA SER A 10 3.179 -7.910 -12.584 1.00 0.00 C ATOM 138 C SER A 10 2.147 -7.095 -13.367 1.00 0.00 C ATOM 139 O SER A 10 2.443 -6.514 -14.394 1.00 0.00 O ATOM 140 CB SER A 10 2.950 -9.398 -12.849 1.00 0.00 C ATOM 141 OG SER A 10 3.970 -10.154 -12.210 1.00 0.00 O ATOM 0 H SER A 10 2.622 -8.420 -10.589 1.00 0.00 H new ATOM 0 HA SER A 10 4.181 -7.622 -12.902 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.971 -9.699 -12.475 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.956 -9.593 -13.921 1.00 0.00 H new ATOM 0 HG SER A 10 3.823 -11.108 -12.378 1.00 0.00 H new ATOM 147 N SER A 11 0.931 -7.057 -12.888 1.00 0.00 N ATOM 148 CA SER A 11 -0.145 -6.288 -13.593 1.00 0.00 C ATOM 149 C SER A 11 -0.412 -4.978 -12.849 1.00 0.00 C ATOM 150 O SER A 11 0.000 -3.913 -13.270 1.00 0.00 O ATOM 151 CB SER A 11 -1.425 -7.119 -13.607 1.00 0.00 C ATOM 152 OG SER A 11 -1.237 -8.268 -14.424 1.00 0.00 O ATOM 0 H SER A 11 0.632 -7.528 -12.034 1.00 0.00 H new ATOM 0 HA SER A 11 0.173 -6.071 -14.613 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.687 -7.420 -12.593 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.254 -6.522 -13.986 1.00 0.00 H new ATOM 0 HG SER A 11 -2.059 -8.802 -14.431 1.00 0.00 H new ATOM 158 N SER A 12 -1.109 -5.048 -11.752 1.00 0.00 N ATOM 159 CA SER A 12 -1.413 -3.806 -10.984 1.00 0.00 C ATOM 160 C SER A 12 -1.781 -4.167 -9.547 1.00 0.00 C ATOM 161 O SER A 12 -1.997 -5.320 -9.222 1.00 0.00 O ATOM 162 CB SER A 12 -2.579 -3.074 -11.651 1.00 0.00 C ATOM 163 OG SER A 12 -2.912 -1.922 -10.884 1.00 0.00 O ATOM 0 H SER A 12 -1.482 -5.909 -11.352 1.00 0.00 H new ATOM 0 HA SER A 12 -0.536 -3.158 -10.973 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.308 -2.783 -12.666 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.442 -3.735 -11.728 1.00 0.00 H new ATOM 0 HG SER A 12 -2.094 -1.434 -10.654 1.00 0.00 H new ATOM 169 N LEU A 13 -1.845 -3.184 -8.685 1.00 0.00 N ATOM 170 CA LEU A 13 -2.187 -3.440 -7.250 1.00 0.00 C ATOM 171 C LEU A 13 -3.503 -2.745 -6.894 1.00 0.00 C ATOM 172 O LEU A 13 -3.698 -1.574 -7.161 1.00 0.00 O ATOM 173 CB LEU A 13 -1.057 -2.899 -6.364 1.00 0.00 C ATOM 174 CG LEU A 13 -1.418 -3.061 -4.879 1.00 0.00 C ATOM 175 CD1 LEU A 13 -1.751 -4.530 -4.573 1.00 0.00 C ATOM 176 CD2 LEU A 13 -0.229 -2.616 -4.022 1.00 0.00 C ATOM 0 H LEU A 13 -1.673 -2.205 -8.915 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.302 -4.512 -7.087 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.130 -3.431 -6.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.881 -1.847 -6.590 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.289 -2.447 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.005 -4.633 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.597 -4.846 -5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.887 -5.154 -4.801 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.479 -2.728 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.639 -3.231 -4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.000 -1.571 -4.231 1.00 0.00 H new ATOM 188 N ASN A 14 -4.405 -3.471 -6.291 1.00 0.00 N ATOM 189 CA ASN A 14 -5.724 -2.886 -5.907 1.00 0.00 C ATOM 190 C ASN A 14 -5.662 -2.337 -4.480 1.00 0.00 C ATOM 191 O ASN A 14 -5.098 -2.940 -3.585 1.00 0.00 O ATOM 192 CB ASN A 14 -6.796 -3.971 -5.990 1.00 0.00 C ATOM 193 CG ASN A 14 -6.999 -4.374 -7.453 1.00 0.00 C ATOM 194 OD1 ASN A 14 -6.968 -3.539 -8.336 1.00 0.00 O ATOM 195 ND2 ASN A 14 -7.203 -5.629 -7.748 1.00 0.00 N ATOM 0 H ASN A 14 -4.284 -4.454 -6.045 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.968 -2.071 -6.588 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.498 -4.838 -5.400 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.732 -3.606 -5.569 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.336 -5.909 -8.720 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.229 -6.329 -7.007 1.00 0.00 H new ATOM 202 N VAL A 15 -6.246 -1.191 -4.270 1.00 0.00 N ATOM 203 CA VAL A 15 -6.241 -0.567 -2.915 1.00 0.00 C ATOM 204 C VAL A 15 -7.458 -1.043 -2.121 1.00 0.00 C ATOM 205 O VAL A 15 -8.581 -0.998 -2.590 1.00 0.00 O ATOM 206 CB VAL A 15 -6.293 0.951 -3.068 1.00 0.00 C ATOM 207 CG1 VAL A 15 -6.102 1.610 -1.703 1.00 0.00 C ATOM 208 CG2 VAL A 15 -5.174 1.398 -4.011 1.00 0.00 C ATOM 0 H VAL A 15 -6.733 -0.653 -4.987 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.334 -0.855 -2.383 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.259 1.245 -3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.139 2.694 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.895 1.287 -1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.135 1.320 -1.291 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.205 2.482 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.210 1.104 -3.596 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.309 0.927 -4.985 1.00 0.00 H new ATOM 218 N ARG A 16 -7.237 -1.497 -0.917 1.00 0.00 N ATOM 219 CA ARG A 16 -8.364 -1.988 -0.065 1.00 0.00 C ATOM 220 C ARG A 16 -8.634 -0.985 1.053 1.00 0.00 C ATOM 221 O ARG A 16 -7.739 -0.541 1.748 1.00 0.00 O ATOM 222 CB ARG A 16 -7.977 -3.340 0.541 1.00 0.00 C ATOM 223 CG ARG A 16 -7.662 -4.346 -0.579 1.00 0.00 C ATOM 224 CD ARG A 16 -8.963 -4.863 -1.211 1.00 0.00 C ATOM 225 NE ARG A 16 -8.646 -5.954 -2.173 1.00 0.00 N ATOM 226 CZ ARG A 16 -9.599 -6.521 -2.865 1.00 0.00 C ATOM 227 NH1 ARG A 16 -10.834 -6.109 -2.755 1.00 0.00 N ATOM 228 NH2 ARG A 16 -9.309 -7.489 -3.686 1.00 0.00 N ATOM 0 H ARG A 16 -6.316 -1.550 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.263 -2.099 -0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.109 -3.222 1.190 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.790 -3.716 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.043 -3.871 -1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.088 -5.181 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.636 -5.231 -0.436 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.480 -4.051 -1.723 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.681 -6.261 -2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.061 -5.339 -2.125 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.571 -6.557 -3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.343 -7.801 -3.786 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.048 -7.936 -4.229 1.00 0.00 H new ATOM 242 N GLU A 17 -9.874 -0.632 1.224 1.00 0.00 N ATOM 243 CA GLU A 17 -10.248 0.339 2.289 1.00 0.00 C ATOM 244 C GLU A 17 -10.103 -0.325 3.662 1.00 0.00 C ATOM 245 O GLU A 17 -9.656 0.281 4.618 1.00 0.00 O ATOM 246 CB GLU A 17 -11.708 0.755 2.080 1.00 0.00 C ATOM 247 CG GLU A 17 -12.091 1.855 3.074 1.00 0.00 C ATOM 248 CD GLU A 17 -11.305 3.128 2.754 1.00 0.00 C ATOM 249 OE1 GLU A 17 -10.851 3.253 1.630 1.00 0.00 O ATOM 250 OE2 GLU A 17 -11.170 3.955 3.640 1.00 0.00 O ATOM 0 H GLU A 17 -10.654 -0.978 0.666 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.597 1.212 2.241 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.850 1.111 1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.362 -0.107 2.211 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.162 2.053 3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.878 1.530 4.092 1.00 0.00 H new ATOM 257 N GLY A 18 -10.492 -1.566 3.765 1.00 0.00 N ATOM 258 CA GLY A 18 -10.403 -2.282 5.075 1.00 0.00 C ATOM 259 C GLY A 18 -9.089 -3.057 5.180 1.00 0.00 C ATOM 260 O GLY A 18 -8.293 -3.099 4.261 1.00 0.00 O ATOM 0 H GLY A 18 -10.870 -2.120 2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.474 -1.565 5.893 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.244 -2.967 5.178 1.00 0.00 H new ATOM 264 N ALA A 19 -8.865 -3.679 6.305 1.00 0.00 N ATOM 265 CA ALA A 19 -7.616 -4.467 6.505 1.00 0.00 C ATOM 266 C ALA A 19 -7.835 -5.892 5.991 1.00 0.00 C ATOM 267 O ALA A 19 -7.384 -6.857 6.579 1.00 0.00 O ATOM 268 CB ALA A 19 -7.276 -4.491 7.997 1.00 0.00 C ATOM 0 H ALA A 19 -9.501 -3.675 7.102 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.791 -4.013 5.956 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.363 -5.066 8.153 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.128 -3.471 8.353 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.094 -4.953 8.549 1.00 0.00 H new ATOM 274 N SER A 20 -8.523 -6.027 4.890 1.00 0.00 N ATOM 275 CA SER A 20 -8.776 -7.385 4.322 1.00 0.00 C ATOM 276 C SER A 20 -8.942 -7.286 2.802 1.00 0.00 C ATOM 277 O SER A 20 -9.316 -6.257 2.271 1.00 0.00 O ATOM 278 CB SER A 20 -10.044 -7.979 4.945 1.00 0.00 C ATOM 279 OG SER A 20 -11.097 -7.028 4.868 1.00 0.00 O ATOM 0 H SER A 20 -8.922 -5.254 4.357 1.00 0.00 H new ATOM 0 HA SER A 20 -7.929 -8.033 4.549 1.00 0.00 H new ATOM 0 HB2 SER A 20 -10.326 -8.893 4.422 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.859 -8.250 5.984 1.00 0.00 H new ATOM 0 HG SER A 20 -11.909 -7.407 5.264 1.00 0.00 H new ATOM 285 N THR A 21 -8.668 -8.357 2.110 1.00 0.00 N ATOM 286 CA THR A 21 -8.807 -8.361 0.623 1.00 0.00 C ATOM 287 C THR A 21 -10.294 -8.332 0.251 1.00 0.00 C ATOM 288 O THR A 21 -10.682 -7.841 -0.792 1.00 0.00 O ATOM 289 CB THR A 21 -8.170 -9.633 0.056 1.00 0.00 C ATOM 290 OG1 THR A 21 -8.774 -10.770 0.659 1.00 0.00 O ATOM 291 CG2 THR A 21 -6.668 -9.633 0.347 1.00 0.00 C ATOM 0 H THR A 21 -8.351 -9.239 2.513 1.00 0.00 H new ATOM 0 HA THR A 21 -8.308 -7.485 0.209 1.00 0.00 H new ATOM 0 HB THR A 21 -8.324 -9.667 -1.022 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.370 -11.586 0.297 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.219 -10.540 -0.058 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.207 -8.761 -0.118 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.506 -9.598 1.424 1.00 0.00 H new ATOM 299 N SER A 22 -11.122 -8.858 1.108 1.00 0.00 N ATOM 300 CA SER A 22 -12.589 -8.871 0.831 1.00 0.00 C ATOM 301 C SER A 22 -13.182 -7.513 1.222 1.00 0.00 C ATOM 302 O SER A 22 -14.354 -7.250 1.030 1.00 0.00 O ATOM 303 CB SER A 22 -13.242 -9.978 1.664 1.00 0.00 C ATOM 304 OG SER A 22 -13.159 -9.644 3.046 1.00 0.00 O ATOM 0 H SER A 22 -10.847 -9.282 1.994 1.00 0.00 H new ATOM 0 HA SER A 22 -12.771 -9.056 -0.228 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.285 -10.102 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.744 -10.930 1.478 1.00 0.00 H new ATOM 0 HG SER A 22 -13.578 -10.351 3.579 1.00 0.00 H new ATOM 310 N SER A 23 -12.370 -6.654 1.771 1.00 0.00 N ATOM 311 CA SER A 23 -12.862 -5.306 2.190 1.00 0.00 C ATOM 312 C SER A 23 -13.596 -4.628 1.031 1.00 0.00 C ATOM 313 O SER A 23 -14.770 -4.857 0.801 1.00 0.00 O ATOM 314 CB SER A 23 -11.668 -4.442 2.587 1.00 0.00 C ATOM 315 OG SER A 23 -12.102 -3.100 2.768 1.00 0.00 O ATOM 0 H SER A 23 -11.381 -6.826 1.950 1.00 0.00 H new ATOM 0 HA SER A 23 -13.545 -5.422 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.221 -4.819 3.506 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.899 -4.487 1.816 1.00 0.00 H new ATOM 0 HG SER A 23 -12.782 -3.068 3.473 1.00 0.00 H new ATOM 321 N LYS A 24 -12.917 -3.779 0.310 1.00 0.00 N ATOM 322 CA LYS A 24 -13.576 -3.074 -0.827 1.00 0.00 C ATOM 323 C LYS A 24 -12.527 -2.347 -1.671 1.00 0.00 C ATOM 324 O LYS A 24 -11.681 -1.635 -1.162 1.00 0.00 O ATOM 325 CB LYS A 24 -14.596 -2.070 -0.290 1.00 0.00 C ATOM 326 CG LYS A 24 -15.328 -1.413 -1.463 1.00 0.00 C ATOM 327 CD LYS A 24 -16.396 -0.459 -0.928 1.00 0.00 C ATOM 328 CE LYS A 24 -17.137 0.185 -2.101 1.00 0.00 C ATOM 329 NZ LYS A 24 -18.182 1.110 -1.578 1.00 0.00 N ATOM 0 H LYS A 24 -11.936 -3.543 0.458 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.087 -3.806 -1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.310 -2.573 0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.095 -1.311 0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.620 -0.869 -2.089 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.788 -2.176 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.098 -1.000 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.935 0.310 -0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -16.436 0.730 -2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.595 -0.584 -2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.687 1.549 -2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.856 0.577 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.733 1.851 -1.002 1.00 0.00 H new ATOM 343 N VAL A 25 -12.588 -2.524 -2.959 1.00 0.00 N ATOM 344 CA VAL A 25 -11.612 -1.857 -3.867 1.00 0.00 C ATOM 345 C VAL A 25 -12.048 -0.416 -4.133 1.00 0.00 C ATOM 346 O VAL A 25 -13.191 -0.150 -4.453 1.00 0.00 O ATOM 347 CB VAL A 25 -11.554 -2.621 -5.191 1.00 0.00 C ATOM 348 CG1 VAL A 25 -10.653 -1.874 -6.177 1.00 0.00 C ATOM 349 CG2 VAL A 25 -10.987 -4.022 -4.944 1.00 0.00 C ATOM 0 H VAL A 25 -13.280 -3.109 -3.428 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.628 -1.852 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 25 -12.558 -2.700 -5.608 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.613 -2.420 -7.119 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.055 -0.876 -6.353 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.648 -1.793 -5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.945 -4.569 -5.886 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.983 -3.940 -4.527 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.629 -4.556 -4.243 1.00 0.00 H new ATOM 359 N ILE A 26 -11.134 0.510 -4.009 1.00 0.00 N ATOM 360 CA ILE A 26 -11.452 1.950 -4.257 1.00 0.00 C ATOM 361 C ILE A 26 -10.613 2.459 -5.434 1.00 0.00 C ATOM 362 O ILE A 26 -10.830 3.540 -5.943 1.00 0.00 O ATOM 363 CB ILE A 26 -11.138 2.761 -2.993 1.00 0.00 C ATOM 364 CG1 ILE A 26 -9.667 2.571 -2.591 1.00 0.00 C ATOM 365 CG2 ILE A 26 -12.043 2.284 -1.855 1.00 0.00 C ATOM 366 CD1 ILE A 26 -9.327 3.528 -1.446 1.00 0.00 C ATOM 0 H ILE A 26 -10.166 0.328 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.509 2.062 -4.500 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.315 3.818 -3.192 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.493 1.540 -2.282 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.017 2.762 -3.445 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.825 2.856 -0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.086 2.430 -2.134 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.863 1.226 -1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.284 3.395 -1.159 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.486 4.556 -1.772 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.969 3.315 -0.591 1.00 0.00 H new ATOM 378 N GLY A 27 -9.658 1.686 -5.873 1.00 0.00 N ATOM 379 CA GLY A 27 -8.816 2.140 -7.021 1.00 0.00 C ATOM 380 C GLY A 27 -7.643 1.181 -7.229 1.00 0.00 C ATOM 381 O GLY A 27 -7.540 0.156 -6.582 1.00 0.00 O ATOM 0 H GLY A 27 -9.424 0.769 -5.493 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.420 2.189 -7.927 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.443 3.147 -6.832 1.00 0.00 H new ATOM 385 N SER A 28 -6.763 1.511 -8.140 1.00 0.00 N ATOM 386 CA SER A 28 -5.583 0.634 -8.426 1.00 0.00 C ATOM 387 C SER A 28 -4.313 1.478 -8.483 1.00 0.00 C ATOM 388 O SER A 28 -4.356 2.669 -8.732 1.00 0.00 O ATOM 389 CB SER A 28 -5.785 -0.072 -9.763 1.00 0.00 C ATOM 390 OG SER A 28 -6.859 -0.993 -9.647 1.00 0.00 O ATOM 0 H SER A 28 -6.811 2.359 -8.705 1.00 0.00 H new ATOM 0 HA SER A 28 -5.486 -0.107 -7.633 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.998 0.657 -10.544 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.873 -0.593 -10.054 1.00 0.00 H new ATOM 0 HG SER A 28 -6.566 -1.774 -9.133 1.00 0.00 H new ATOM 396 N LEU A 29 -3.183 0.863 -8.245 1.00 0.00 N ATOM 397 CA LEU A 29 -1.880 1.601 -8.268 1.00 0.00 C ATOM 398 C LEU A 29 -0.934 0.956 -9.278 1.00 0.00 C ATOM 399 O LEU A 29 -0.962 -0.238 -9.512 1.00 0.00 O ATOM 400 CB LEU A 29 -1.249 1.551 -6.876 1.00 0.00 C ATOM 401 CG LEU A 29 -2.191 2.205 -5.858 1.00 0.00 C ATOM 402 CD1 LEU A 29 -1.577 2.099 -4.458 1.00 0.00 C ATOM 403 CD2 LEU A 29 -2.407 3.688 -6.219 1.00 0.00 C ATOM 0 H LEU A 29 -3.105 -0.132 -8.033 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.057 2.637 -8.557 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.052 0.517 -6.592 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.289 2.068 -6.882 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.153 1.692 -5.875 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.244 2.563 -3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.435 1.049 -4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.614 2.609 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.077 4.146 -5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.449 4.208 -6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.847 3.760 -7.213 1.00 0.00 H new ATOM 415 N SER A 30 -0.104 1.757 -9.881 1.00 0.00 N ATOM 416 CA SER A 30 0.855 1.241 -10.897 1.00 0.00 C ATOM 417 C SER A 30 2.001 0.487 -10.222 1.00 0.00 C ATOM 418 O SER A 30 2.300 0.678 -9.056 1.00 0.00 O ATOM 419 CB SER A 30 1.421 2.413 -11.692 1.00 0.00 C ATOM 420 OG SER A 30 2.424 1.936 -12.580 1.00 0.00 O ATOM 0 H SER A 30 -0.048 2.761 -9.711 1.00 0.00 H new ATOM 0 HA SER A 30 0.329 0.555 -11.561 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.626 2.905 -12.253 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.842 3.157 -11.016 1.00 0.00 H new ATOM 0 HG SER A 30 2.789 2.686 -13.094 1.00 0.00 H new ATOM 426 N GLY A 31 2.641 -0.371 -10.964 1.00 0.00 N ATOM 427 CA GLY A 31 3.774 -1.164 -10.411 1.00 0.00 C ATOM 428 C GLY A 31 4.961 -0.259 -10.071 1.00 0.00 C ATOM 429 O GLY A 31 5.114 0.824 -10.607 1.00 0.00 O ATOM 0 H GLY A 31 2.425 -0.559 -11.943 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.449 -1.695 -9.516 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.082 -1.918 -11.135 1.00 0.00 H new ATOM 433 N ASN A 32 5.798 -0.715 -9.174 1.00 0.00 N ATOM 434 CA ASN A 32 6.997 0.076 -8.757 1.00 0.00 C ATOM 435 C ASN A 32 6.549 1.441 -8.229 1.00 0.00 C ATOM 436 O ASN A 32 7.232 2.436 -8.383 1.00 0.00 O ATOM 437 CB ASN A 32 7.951 0.266 -9.947 1.00 0.00 C ATOM 438 CG ASN A 32 8.614 -1.070 -10.305 1.00 0.00 C ATOM 439 OD1 ASN A 32 8.830 -1.961 -9.372 1.00 0.00 O flip ATOM 440 ND2 ASN A 32 8.947 -1.305 -11.451 1.00 0.00 N flip ATOM 0 H ASN A 32 5.700 -1.616 -8.706 1.00 0.00 H new ATOM 0 HA ASN A 32 7.523 -0.465 -7.970 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.402 0.651 -10.806 1.00 0.00 H new ATOM 0 HB3 ASN A 32 8.713 1.005 -9.699 1.00 0.00 H new ATOM 0 HD21 ASN A 32 8.781 -0.614 -12.182 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.392 -2.193 -11.681 1.00 0.00 H new ATOM 447 N THR A 33 5.403 1.493 -7.608 1.00 0.00 N ATOM 448 CA THR A 33 4.894 2.791 -7.067 1.00 0.00 C ATOM 449 C THR A 33 5.284 2.943 -5.594 1.00 0.00 C ATOM 450 O THR A 33 4.991 2.105 -4.763 1.00 0.00 O ATOM 451 CB THR A 33 3.374 2.840 -7.214 1.00 0.00 C ATOM 452 OG1 THR A 33 3.043 2.884 -8.593 1.00 0.00 O ATOM 453 CG2 THR A 33 2.821 4.085 -6.514 1.00 0.00 C ATOM 0 H THR A 33 4.793 0.691 -7.450 1.00 0.00 H new ATOM 0 HA THR A 33 5.340 3.612 -7.629 1.00 0.00 H new ATOM 0 HB THR A 33 2.936 1.953 -6.756 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.291 2.280 -8.768 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.737 4.113 -6.623 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.078 4.052 -5.455 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.254 4.978 -6.964 1.00 0.00 H new ATOM 461 N LYS A 34 5.939 4.025 -5.278 1.00 0.00 N ATOM 462 CA LYS A 34 6.366 4.276 -3.871 1.00 0.00 C ATOM 463 C LYS A 34 5.180 4.796 -3.058 1.00 0.00 C ATOM 464 O LYS A 34 4.474 5.697 -3.474 1.00 0.00 O ATOM 465 CB LYS A 34 7.479 5.327 -3.873 1.00 0.00 C ATOM 466 CG LYS A 34 7.997 5.535 -2.448 1.00 0.00 C ATOM 467 CD LYS A 34 9.154 6.542 -2.463 1.00 0.00 C ATOM 468 CE LYS A 34 9.683 6.742 -1.039 1.00 0.00 C ATOM 469 NZ LYS A 34 10.302 5.475 -0.551 1.00 0.00 N ATOM 0 H LYS A 34 6.200 4.755 -5.941 1.00 0.00 H new ATOM 0 HA LYS A 34 6.727 3.349 -3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.293 5.007 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.103 6.268 -4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.193 5.899 -1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.333 4.586 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.953 6.183 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.815 7.494 -2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.418 7.547 -1.023 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.870 7.040 -0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.460 5.538 0.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.667 4.677 -0.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.212 5.325 -1.033 1.00 0.00 H new ATOM 483 N VAL A 35 4.960 4.232 -1.897 1.00 0.00 N ATOM 484 CA VAL A 35 3.822 4.681 -1.031 1.00 0.00 C ATOM 485 C VAL A 35 4.327 4.958 0.382 1.00 0.00 C ATOM 486 O VAL A 35 5.078 4.191 0.957 1.00 0.00 O ATOM 487 CB VAL A 35 2.736 3.604 -1.000 1.00 0.00 C ATOM 488 CG1 VAL A 35 2.015 3.585 -2.348 1.00 0.00 C ATOM 489 CG2 VAL A 35 3.360 2.229 -0.740 1.00 0.00 C ATOM 0 H VAL A 35 5.522 3.475 -1.508 1.00 0.00 H new ATOM 0 HA VAL A 35 3.398 5.597 -1.442 1.00 0.00 H new ATOM 0 HB VAL A 35 2.031 3.829 -0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.239 2.820 -2.335 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.561 4.559 -2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.730 3.363 -3.140 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.576 1.472 -0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.070 1.996 -1.533 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.878 2.240 0.219 1.00 0.00 H new ATOM 499 N THR A 36 3.920 6.065 0.936 1.00 0.00 N ATOM 500 CA THR A 36 4.363 6.438 2.307 1.00 0.00 C ATOM 501 C THR A 36 3.556 5.661 3.343 1.00 0.00 C ATOM 502 O THR A 36 2.337 5.658 3.332 1.00 0.00 O ATOM 503 CB THR A 36 4.151 7.938 2.505 1.00 0.00 C ATOM 504 OG1 THR A 36 4.826 8.642 1.474 1.00 0.00 O ATOM 505 CG2 THR A 36 4.704 8.363 3.865 1.00 0.00 C ATOM 0 H THR A 36 3.292 6.735 0.492 1.00 0.00 H new ATOM 0 HA THR A 36 5.418 6.195 2.430 1.00 0.00 H new ATOM 0 HB THR A 36 3.085 8.165 2.468 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.693 9.605 1.594 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.551 9.433 4.002 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.186 7.818 4.655 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.770 8.141 3.910 1.00 0.00 H new ATOM 513 N ILE A 37 4.241 5.008 4.243 1.00 0.00 N ATOM 514 CA ILE A 37 3.558 4.216 5.304 1.00 0.00 C ATOM 515 C ILE A 37 3.590 4.991 6.619 1.00 0.00 C ATOM 516 O ILE A 37 4.641 5.369 7.111 1.00 0.00 O ATOM 517 CB ILE A 37 4.293 2.885 5.477 1.00 0.00 C ATOM 518 CG1 ILE A 37 4.140 2.059 4.197 1.00 0.00 C ATOM 519 CG2 ILE A 37 3.700 2.115 6.658 1.00 0.00 C ATOM 520 CD1 ILE A 37 5.096 0.865 4.234 1.00 0.00 C ATOM 0 H ILE A 37 5.260 4.990 4.288 1.00 0.00 H new ATOM 0 HA ILE A 37 2.521 4.033 5.021 1.00 0.00 H new ATOM 0 HB ILE A 37 5.349 3.074 5.670 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.112 1.711 4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.351 2.679 3.326 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.227 1.168 6.777 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.806 2.706 7.568 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.644 1.921 6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.983 0.280 3.321 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.123 1.223 4.311 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.864 0.240 5.096 1.00 0.00 H new ATOM 532 N VAL A 38 2.438 5.220 7.192 1.00 0.00 N ATOM 533 CA VAL A 38 2.348 5.959 8.486 1.00 0.00 C ATOM 534 C VAL A 38 1.886 4.985 9.573 1.00 0.00 C ATOM 535 O VAL A 38 1.755 5.341 10.727 1.00 0.00 O ATOM 536 CB VAL A 38 1.344 7.110 8.347 1.00 0.00 C ATOM 537 CG1 VAL A 38 1.863 8.111 7.313 1.00 0.00 C ATOM 538 CG2 VAL A 38 -0.017 6.570 7.888 1.00 0.00 C ATOM 0 H VAL A 38 1.540 4.921 6.811 1.00 0.00 H new ATOM 0 HA VAL A 38 3.320 6.372 8.754 1.00 0.00 H new ATOM 0 HB VAL A 38 1.227 7.600 9.314 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.152 8.931 7.211 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.826 8.504 7.639 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.981 7.612 6.351 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.722 7.395 7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.095 6.075 6.924 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.391 5.856 8.622 1.00 0.00 H new ATOM 548 N GLY A 39 1.646 3.753 9.210 1.00 0.00 N ATOM 549 CA GLY A 39 1.196 2.756 10.228 1.00 0.00 C ATOM 550 C GLY A 39 1.137 1.354 9.617 1.00 0.00 C ATOM 551 O GLY A 39 1.368 1.162 8.437 1.00 0.00 O ATOM 0 H GLY A 39 1.741 3.395 8.260 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.880 2.761 11.077 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.213 3.035 10.609 1.00 0.00 H new ATOM 555 N GLU A 40 0.828 0.373 10.424 1.00 0.00 N ATOM 556 CA GLU A 40 0.745 -1.035 9.927 1.00 0.00 C ATOM 557 C GLU A 40 -0.388 -1.765 10.650 1.00 0.00 C ATOM 558 O GLU A 40 -0.774 -1.407 11.749 1.00 0.00 O ATOM 559 CB GLU A 40 2.073 -1.758 10.187 1.00 0.00 C ATOM 560 CG GLU A 40 2.383 -1.764 11.690 1.00 0.00 C ATOM 561 CD GLU A 40 3.731 -2.453 11.931 1.00 0.00 C ATOM 562 OE1 GLU A 40 4.266 -3.009 10.987 1.00 0.00 O ATOM 563 OE2 GLU A 40 4.206 -2.407 13.054 1.00 0.00 O ATOM 0 H GLU A 40 0.627 0.487 11.417 1.00 0.00 H new ATOM 0 HA GLU A 40 0.547 -1.027 8.855 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.018 -2.781 9.815 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.878 -1.264 9.643 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.411 -0.743 12.070 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.594 -2.285 12.233 1.00 0.00 H new ATOM 570 N GLU A 41 -0.925 -2.783 10.039 1.00 0.00 N ATOM 571 CA GLU A 41 -2.037 -3.543 10.681 1.00 0.00 C ATOM 572 C GLU A 41 -2.047 -4.985 10.162 1.00 0.00 C ATOM 573 O GLU A 41 -2.431 -5.257 9.040 1.00 0.00 O ATOM 574 CB GLU A 41 -3.375 -2.869 10.359 1.00 0.00 C ATOM 575 CG GLU A 41 -4.503 -3.618 11.073 1.00 0.00 C ATOM 576 CD GLU A 41 -5.836 -2.912 10.820 1.00 0.00 C ATOM 577 OE1 GLU A 41 -5.878 -2.063 9.946 1.00 0.00 O ATOM 578 OE2 GLU A 41 -6.792 -3.233 11.507 1.00 0.00 O ATOM 0 H GLU A 41 -0.642 -3.124 9.120 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.889 -3.552 11.761 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.356 -1.827 10.678 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.546 -2.870 9.283 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.552 -4.646 10.715 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.302 -3.662 12.143 1.00 0.00 H new ATOM 585 N GLY A 42 -1.641 -5.904 10.992 1.00 0.00 N ATOM 586 CA GLY A 42 -1.631 -7.345 10.600 1.00 0.00 C ATOM 587 C GLY A 42 -0.728 -7.594 9.391 1.00 0.00 C ATOM 588 O GLY A 42 0.381 -7.100 9.302 1.00 0.00 O ATOM 0 H GLY A 42 -1.311 -5.717 11.939 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.289 -7.949 11.441 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.646 -7.667 10.369 1.00 0.00 H new ATOM 592 N ALA A 43 -1.204 -8.375 8.461 1.00 0.00 N ATOM 593 CA ALA A 43 -0.402 -8.690 7.247 1.00 0.00 C ATOM 594 C ALA A 43 -0.667 -7.625 6.181 1.00 0.00 C ATOM 595 O ALA A 43 -0.579 -7.879 4.995 1.00 0.00 O ATOM 596 CB ALA A 43 -0.818 -10.064 6.717 1.00 0.00 C ATOM 0 H ALA A 43 -2.125 -8.813 8.492 1.00 0.00 H new ATOM 0 HA ALA A 43 0.660 -8.701 7.493 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.235 -10.303 5.827 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.638 -10.819 7.482 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.878 -10.050 6.463 1.00 0.00 H new ATOM 602 N PHE A 44 -1.000 -6.435 6.604 1.00 0.00 N ATOM 603 CA PHE A 44 -1.282 -5.333 5.631 1.00 0.00 C ATOM 604 C PHE A 44 -0.609 -4.049 6.104 1.00 0.00 C ATOM 605 O PHE A 44 -0.432 -3.826 7.286 1.00 0.00 O ATOM 606 CB PHE A 44 -2.788 -5.110 5.533 1.00 0.00 C ATOM 607 CG PHE A 44 -3.430 -6.313 4.888 1.00 0.00 C ATOM 608 CD1 PHE A 44 -3.683 -7.462 5.648 1.00 0.00 C ATOM 609 CD2 PHE A 44 -3.762 -6.285 3.529 1.00 0.00 C ATOM 610 CE1 PHE A 44 -4.274 -8.580 5.048 1.00 0.00 C ATOM 611 CE2 PHE A 44 -4.354 -7.403 2.930 1.00 0.00 C ATOM 612 CZ PHE A 44 -4.609 -8.550 3.688 1.00 0.00 C ATOM 0 H PHE A 44 -1.090 -6.175 7.586 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.891 -5.609 4.651 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.208 -4.948 6.525 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.997 -4.214 4.948 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.422 -7.485 6.696 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.561 -5.401 2.942 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.472 -9.466 5.633 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.614 -7.380 1.882 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.064 -9.413 3.225 1.00 0.00 H new ATOM 622 N TYR A 45 -0.235 -3.207 5.180 1.00 0.00 N ATOM 623 CA TYR A 45 0.440 -1.920 5.535 1.00 0.00 C ATOM 624 C TYR A 45 -0.519 -0.753 5.319 1.00 0.00 C ATOM 625 O TYR A 45 -1.343 -0.755 4.422 1.00 0.00 O ATOM 626 CB TYR A 45 1.689 -1.735 4.655 1.00 0.00 C ATOM 627 CG TYR A 45 2.879 -2.407 5.302 1.00 0.00 C ATOM 628 CD1 TYR A 45 3.336 -1.955 6.546 1.00 0.00 C ATOM 629 CD2 TYR A 45 3.524 -3.475 4.666 1.00 0.00 C ATOM 630 CE1 TYR A 45 4.434 -2.567 7.154 1.00 0.00 C ATOM 631 CE2 TYR A 45 4.625 -4.085 5.275 1.00 0.00 C ATOM 632 CZ TYR A 45 5.080 -3.632 6.519 1.00 0.00 C ATOM 633 OH TYR A 45 6.163 -4.236 7.120 1.00 0.00 O ATOM 0 H TYR A 45 -0.369 -3.356 4.180 1.00 0.00 H new ATOM 0 HA TYR A 45 0.736 -1.947 6.584 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.514 -2.159 3.666 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.892 -0.673 4.515 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.838 -1.131 7.036 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.172 -3.827 3.707 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.784 -2.218 8.114 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.125 -4.907 4.785 1.00 0.00 H new ATOM 0 HH TYR A 45 6.494 -4.959 6.547 1.00 0.00 H new ATOM 643 N LYS A 46 -0.402 0.244 6.149 1.00 0.00 N ATOM 644 CA LYS A 46 -1.280 1.439 6.041 1.00 0.00 C ATOM 645 C LYS A 46 -0.529 2.545 5.303 1.00 0.00 C ATOM 646 O LYS A 46 0.557 2.935 5.688 1.00 0.00 O ATOM 647 CB LYS A 46 -1.631 1.916 7.447 1.00 0.00 C ATOM 648 CG LYS A 46 -2.627 3.076 7.370 1.00 0.00 C ATOM 649 CD LYS A 46 -2.888 3.632 8.774 1.00 0.00 C ATOM 650 CE LYS A 46 -3.676 2.618 9.607 1.00 0.00 C ATOM 651 NZ LYS A 46 -4.262 3.300 10.793 1.00 0.00 N ATOM 0 H LYS A 46 0.276 0.281 6.910 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.190 1.190 5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.059 1.095 8.023 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.728 2.234 7.968 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.234 3.862 6.725 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.562 2.736 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.942 3.859 9.265 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.444 4.567 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.466 2.171 9.004 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.022 1.807 9.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.798 2.612 11.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.499 3.706 11.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.899 4.059 10.477 1.00 0.00 H new ATOM 665 N ILE A 47 -1.104 3.049 4.243 1.00 0.00 N ATOM 666 CA ILE A 47 -0.441 4.133 3.453 1.00 0.00 C ATOM 667 C ILE A 47 -1.411 5.288 3.227 1.00 0.00 C ATOM 668 O ILE A 47 -2.616 5.131 3.288 1.00 0.00 O ATOM 669 CB ILE A 47 0.013 3.573 2.104 1.00 0.00 C ATOM 670 CG1 ILE A 47 -1.146 2.814 1.442 1.00 0.00 C ATOM 671 CG2 ILE A 47 1.191 2.624 2.329 1.00 0.00 C ATOM 672 CD1 ILE A 47 -0.753 2.416 0.015 1.00 0.00 C ATOM 0 H ILE A 47 -2.013 2.754 3.886 1.00 0.00 H new ATOM 0 HA ILE A 47 0.422 4.501 4.007 1.00 0.00 H new ATOM 0 HB ILE A 47 0.320 4.390 1.451 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.391 1.925 2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.039 3.439 1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.521 2.220 1.372 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.012 3.168 2.796 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.881 1.807 2.980 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.577 1.877 -0.453 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.530 3.312 -0.564 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.128 1.775 0.046 1.00 0.00 H new ATOM 684 N GLU A 48 -0.882 6.451 2.966 1.00 0.00 N ATOM 685 CA GLU A 48 -1.751 7.643 2.732 1.00 0.00 C ATOM 686 C GLU A 48 -2.137 7.721 1.254 1.00 0.00 C ATOM 687 O GLU A 48 -1.364 8.151 0.418 1.00 0.00 O ATOM 688 CB GLU A 48 -0.992 8.909 3.132 1.00 0.00 C ATOM 689 CG GLU A 48 -1.900 10.128 2.946 1.00 0.00 C ATOM 690 CD GLU A 48 -1.179 11.390 3.426 1.00 0.00 C ATOM 691 OE1 GLU A 48 -0.203 11.256 4.145 1.00 0.00 O ATOM 692 OE2 GLU A 48 -1.617 12.470 3.064 1.00 0.00 O ATOM 0 H GLU A 48 0.120 6.630 2.904 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.656 7.555 3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.668 8.839 4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.094 9.015 2.524 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.174 10.232 1.896 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.826 9.992 3.505 1.00 0.00 H new ATOM 699 N TYR A 49 -3.337 7.315 0.935 1.00 0.00 N ATOM 700 CA TYR A 49 -3.812 7.359 -0.482 1.00 0.00 C ATOM 701 C TYR A 49 -4.882 8.442 -0.627 1.00 0.00 C ATOM 702 O TYR A 49 -5.931 8.389 -0.012 1.00 0.00 O ATOM 703 CB TYR A 49 -4.400 6.001 -0.860 1.00 0.00 C ATOM 704 CG TYR A 49 -4.955 6.072 -2.262 1.00 0.00 C ATOM 705 CD1 TYR A 49 -4.082 6.103 -3.355 1.00 0.00 C ATOM 706 CD2 TYR A 49 -6.339 6.113 -2.470 1.00 0.00 C ATOM 707 CE1 TYR A 49 -4.592 6.174 -4.657 1.00 0.00 C ATOM 708 CE2 TYR A 49 -6.848 6.183 -3.772 1.00 0.00 C ATOM 709 CZ TYR A 49 -5.975 6.213 -4.866 1.00 0.00 C ATOM 710 OH TYR A 49 -6.478 6.281 -6.149 1.00 0.00 O ATOM 0 H TYR A 49 -4.017 6.950 1.602 1.00 0.00 H new ATOM 0 HA TYR A 49 -2.976 7.588 -1.142 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -3.632 5.229 -0.799 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -5.187 5.724 -0.158 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -3.014 6.072 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -7.013 6.091 -1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.918 6.199 -5.500 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -7.916 6.214 -3.933 1.00 0.00 H new ATOM 0 HH TYR A 49 -7.457 6.299 -6.116 1.00 0.00 H new ATOM 720 N LYS A 50 -4.615 9.418 -1.446 1.00 0.00 N ATOM 721 CA LYS A 50 -5.590 10.527 -1.662 1.00 0.00 C ATOM 722 C LYS A 50 -6.023 11.105 -0.313 1.00 0.00 C ATOM 723 O LYS A 50 -7.120 11.609 -0.154 1.00 0.00 O ATOM 724 CB LYS A 50 -6.803 9.993 -2.426 1.00 0.00 C ATOM 725 CG LYS A 50 -6.333 9.264 -3.694 1.00 0.00 C ATOM 726 CD LYS A 50 -5.632 10.246 -4.641 1.00 0.00 C ATOM 727 CE LYS A 50 -5.547 9.639 -6.043 1.00 0.00 C ATOM 728 NZ LYS A 50 -4.879 10.608 -6.959 1.00 0.00 N ATOM 0 H LYS A 50 -3.752 9.498 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.122 11.319 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.373 9.313 -1.793 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.468 10.814 -2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.652 8.456 -3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.186 8.808 -4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.180 11.188 -4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.632 10.472 -4.271 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.988 8.704 -6.014 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.545 9.402 -6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.819 10.199 -7.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.430 11.489 -6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.921 10.812 -6.609 1.00 0.00 H new ATOM 742 N GLY A 51 -5.154 11.045 0.656 1.00 0.00 N ATOM 743 CA GLY A 51 -5.477 11.596 2.008 1.00 0.00 C ATOM 744 C GLY A 51 -6.096 10.501 2.880 1.00 0.00 C ATOM 745 O GLY A 51 -6.063 10.562 4.095 1.00 0.00 O ATOM 0 H GLY A 51 -4.224 10.635 0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.573 11.981 2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -6.169 12.433 1.914 1.00 0.00 H new ATOM 749 N SER A 52 -6.668 9.503 2.268 1.00 0.00 N ATOM 750 CA SER A 52 -7.305 8.399 3.048 1.00 0.00 C ATOM 751 C SER A 52 -6.270 7.326 3.407 1.00 0.00 C ATOM 752 O SER A 52 -5.181 7.281 2.867 1.00 0.00 O ATOM 753 CB SER A 52 -8.427 7.777 2.215 1.00 0.00 C ATOM 754 OG SER A 52 -9.575 8.613 2.285 1.00 0.00 O ATOM 0 H SER A 52 -6.723 9.401 1.255 1.00 0.00 H new ATOM 0 HA SER A 52 -7.713 8.807 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.107 7.663 1.179 1.00 0.00 H new ATOM 0 HB3 SER A 52 -8.664 6.780 2.587 1.00 0.00 H new ATOM 0 HG SER A 52 -10.298 8.221 1.752 1.00 0.00 H new ATOM 760 N HIS A 53 -6.614 6.463 4.327 1.00 0.00 N ATOM 761 CA HIS A 53 -5.672 5.383 4.750 1.00 0.00 C ATOM 762 C HIS A 53 -5.962 4.106 3.956 1.00 0.00 C ATOM 763 O HIS A 53 -6.894 3.374 4.238 1.00 0.00 O ATOM 764 CB HIS A 53 -5.859 5.118 6.242 1.00 0.00 C ATOM 765 CG HIS A 53 -5.480 6.351 7.015 1.00 0.00 C ATOM 766 ND1 HIS A 53 -4.164 6.766 7.139 1.00 0.00 N ATOM 767 CD2 HIS A 53 -6.229 7.270 7.708 1.00 0.00 C ATOM 768 CE1 HIS A 53 -4.160 7.889 7.881 1.00 0.00 C ATOM 769 NE2 HIS A 53 -5.393 8.240 8.254 1.00 0.00 N ATOM 0 H HIS A 53 -7.514 6.460 4.807 1.00 0.00 H new ATOM 0 HA HIS A 53 -4.645 5.693 4.559 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.895 4.849 6.449 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -5.242 4.275 6.554 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -7.304 7.244 7.813 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.268 8.439 8.143 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -5.664 9.046 8.818 1.00 0.00 H new ATOM 777 N GLY A 54 -5.159 3.841 2.965 1.00 0.00 N ATOM 778 CA GLY A 54 -5.359 2.623 2.125 1.00 0.00 C ATOM 779 C GLY A 54 -4.604 1.437 2.723 1.00 0.00 C ATOM 780 O GLY A 54 -3.558 1.587 3.325 1.00 0.00 O ATOM 0 H GLY A 54 -4.364 4.421 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.422 2.390 2.058 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.009 2.811 1.110 1.00 0.00 H new ATOM 784 N TYR A 55 -5.135 0.254 2.552 1.00 0.00 N ATOM 785 CA TYR A 55 -4.475 -0.975 3.095 1.00 0.00 C ATOM 786 C TYR A 55 -4.049 -1.876 1.938 1.00 0.00 C ATOM 787 O TYR A 55 -4.798 -2.110 1.007 1.00 0.00 O ATOM 788 CB TYR A 55 -5.463 -1.723 3.987 1.00 0.00 C ATOM 789 CG TYR A 55 -5.777 -0.875 5.193 1.00 0.00 C ATOM 790 CD1 TYR A 55 -6.782 0.097 5.123 1.00 0.00 C ATOM 791 CD2 TYR A 55 -5.061 -1.058 6.381 1.00 0.00 C ATOM 792 CE1 TYR A 55 -7.073 0.884 6.243 1.00 0.00 C ATOM 793 CE2 TYR A 55 -5.350 -0.270 7.502 1.00 0.00 C ATOM 794 CZ TYR A 55 -6.356 0.702 7.433 1.00 0.00 C ATOM 795 OH TYR A 55 -6.646 1.476 8.537 1.00 0.00 O ATOM 0 H TYR A 55 -6.008 0.084 2.053 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.597 -0.694 3.677 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.376 -1.944 3.434 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -5.040 -2.678 4.298 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -7.333 0.239 4.205 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.285 -1.807 6.434 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -7.850 1.632 6.190 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.798 -0.412 8.419 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.456 0.967 9.353 1.00 0.00 H new ATOM 805 N VAL A 56 -2.843 -2.376 1.990 1.00 0.00 N ATOM 806 CA VAL A 56 -2.334 -3.265 0.898 1.00 0.00 C ATOM 807 C VAL A 56 -1.604 -4.466 1.502 1.00 0.00 C ATOM 808 O VAL A 56 -0.875 -4.348 2.468 1.00 0.00 O ATOM 809 CB VAL A 56 -1.380 -2.478 0.001 1.00 0.00 C ATOM 810 CG1 VAL A 56 -2.182 -1.476 -0.829 1.00 0.00 C ATOM 811 CG2 VAL A 56 -0.363 -1.725 0.862 1.00 0.00 C ATOM 0 H VAL A 56 -2.181 -2.207 2.748 1.00 0.00 H new ATOM 0 HA VAL A 56 -3.176 -3.623 0.305 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.852 -3.166 -0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.506 -0.912 -1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.906 -2.010 -1.445 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.707 -0.791 -0.164 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.315 -1.165 0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.887 -1.035 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.208 -2.437 1.458 1.00 0.00 H new ATOM 821 N ALA A 57 -1.806 -5.621 0.931 1.00 0.00 N ATOM 822 CA ALA A 57 -1.146 -6.854 1.448 1.00 0.00 C ATOM 823 C ALA A 57 0.378 -6.731 1.336 1.00 0.00 C ATOM 824 O ALA A 57 0.910 -6.145 0.410 1.00 0.00 O ATOM 825 CB ALA A 57 -1.627 -8.059 0.635 1.00 0.00 C ATOM 0 H ALA A 57 -2.407 -5.765 0.119 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.408 -6.987 2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -1.148 -8.964 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.709 -8.155 0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.367 -7.917 -0.414 1.00 0.00 H new ATOM 831 N LYS A 58 1.074 -7.283 2.290 1.00 0.00 N ATOM 832 CA LYS A 58 2.566 -7.221 2.288 1.00 0.00 C ATOM 833 C LYS A 58 3.133 -7.970 1.073 1.00 0.00 C ATOM 834 O LYS A 58 4.130 -7.577 0.493 1.00 0.00 O ATOM 835 CB LYS A 58 3.093 -7.882 3.564 1.00 0.00 C ATOM 836 CG LYS A 58 2.672 -7.064 4.788 1.00 0.00 C ATOM 837 CD LYS A 58 3.192 -7.741 6.061 1.00 0.00 C ATOM 838 CE LYS A 58 2.771 -6.926 7.288 1.00 0.00 C ATOM 839 NZ LYS A 58 3.586 -5.681 7.364 1.00 0.00 N ATOM 0 H LYS A 58 0.669 -7.781 3.082 1.00 0.00 H new ATOM 0 HA LYS A 58 2.876 -6.177 2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.706 -8.898 3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.180 -7.957 3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.068 -6.051 4.715 1.00 0.00 H new ATOM 0 HG3 LYS A 58 1.586 -6.980 4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.797 -8.754 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.278 -7.824 6.023 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.712 -6.676 7.225 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.906 -7.517 8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.241 -5.743 8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.129 -5.567 6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.958 -4.862 7.491 1.00 0.00 H new ATOM 853 N GLU A 59 2.517 -9.059 0.699 1.00 0.00 N ATOM 854 CA GLU A 59 3.029 -9.856 -0.461 1.00 0.00 C ATOM 855 C GLU A 59 3.348 -8.941 -1.647 1.00 0.00 C ATOM 856 O GLU A 59 4.050 -9.327 -2.563 1.00 0.00 O ATOM 857 CB GLU A 59 1.973 -10.881 -0.883 1.00 0.00 C ATOM 858 CG GLU A 59 1.831 -11.942 0.211 1.00 0.00 C ATOM 859 CD GLU A 59 0.719 -12.928 -0.164 1.00 0.00 C ATOM 860 OE1 GLU A 59 0.143 -12.767 -1.226 1.00 0.00 O ATOM 861 OE2 GLU A 59 0.466 -13.828 0.621 1.00 0.00 O ATOM 0 H GLU A 59 1.680 -9.434 1.145 1.00 0.00 H new ATOM 0 HA GLU A 59 3.942 -10.366 -0.155 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.017 -10.386 -1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.260 -11.349 -1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.774 -12.474 0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 59 1.602 -11.466 1.164 1.00 0.00 H new ATOM 868 N TYR A 60 2.854 -7.731 -1.637 1.00 0.00 N ATOM 869 CA TYR A 60 3.141 -6.785 -2.765 1.00 0.00 C ATOM 870 C TYR A 60 4.100 -5.700 -2.277 1.00 0.00 C ATOM 871 O TYR A 60 4.898 -5.173 -3.028 1.00 0.00 O ATOM 872 CB TYR A 60 1.833 -6.132 -3.215 1.00 0.00 C ATOM 873 CG TYR A 60 0.813 -7.203 -3.534 1.00 0.00 C ATOM 874 CD1 TYR A 60 1.088 -8.161 -4.518 1.00 0.00 C ATOM 875 CD2 TYR A 60 -0.408 -7.241 -2.845 1.00 0.00 C ATOM 876 CE1 TYR A 60 0.149 -9.153 -4.812 1.00 0.00 C ATOM 877 CE2 TYR A 60 -1.348 -8.236 -3.141 1.00 0.00 C ATOM 878 CZ TYR A 60 -1.068 -9.192 -4.125 1.00 0.00 C ATOM 879 OH TYR A 60 -1.992 -10.171 -4.421 1.00 0.00 O ATOM 0 H TYR A 60 2.263 -7.353 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 60 3.590 -7.327 -3.597 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.454 -5.477 -2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 60 2.009 -5.510 -4.093 1.00 0.00 H new ATOM 0 HD1 TYR A 60 2.027 -8.133 -5.050 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.623 -6.503 -2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.364 -9.891 -5.571 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.288 -8.266 -2.611 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.783 -10.057 -3.853 1.00 0.00 H new ATOM 889 N ILE A 61 4.027 -5.365 -1.018 1.00 0.00 N ATOM 890 CA ILE A 61 4.929 -4.307 -0.466 1.00 0.00 C ATOM 891 C ILE A 61 6.183 -4.955 0.129 1.00 0.00 C ATOM 892 O ILE A 61 6.111 -5.791 1.009 1.00 0.00 O ATOM 893 CB ILE A 61 4.187 -3.518 0.624 1.00 0.00 C ATOM 894 CG1 ILE A 61 3.186 -2.555 -0.029 1.00 0.00 C ATOM 895 CG2 ILE A 61 5.189 -2.715 1.467 1.00 0.00 C ATOM 896 CD1 ILE A 61 2.254 -3.320 -0.972 1.00 0.00 C ATOM 0 H ILE A 61 3.382 -5.777 -0.344 1.00 0.00 H new ATOM 0 HA ILE A 61 5.223 -3.629 -1.267 1.00 0.00 H new ATOM 0 HB ILE A 61 3.656 -4.218 1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.602 -2.050 0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.721 -1.783 -0.582 1.00 0.00 H new ATOM 0 HG21 ILE A 61 4.654 -2.159 2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.897 -3.397 1.938 1.00 0.00 H new ATOM 0 HG23 ILE A 61 5.728 -2.018 0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.549 -2.626 -1.429 1.00 0.00 H new ATOM 0 HD12 ILE A 61 2.842 -3.805 -1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.706 -4.075 -0.408 1.00 0.00 H new ATOM 908 N LYS A 62 7.332 -4.557 -0.345 1.00 0.00 N ATOM 909 CA LYS A 62 8.605 -5.127 0.184 1.00 0.00 C ATOM 910 C LYS A 62 9.717 -4.078 0.111 1.00 0.00 C ATOM 911 O LYS A 62 9.536 -2.990 -0.411 1.00 0.00 O ATOM 912 CB LYS A 62 9.006 -6.362 -0.634 1.00 0.00 C ATOM 913 CG LYS A 62 9.326 -5.966 -2.081 1.00 0.00 C ATOM 914 CD LYS A 62 9.674 -7.223 -2.881 1.00 0.00 C ATOM 915 CE LYS A 62 10.270 -6.824 -4.232 1.00 0.00 C ATOM 916 NZ LYS A 62 9.232 -6.138 -5.050 1.00 0.00 N ATOM 0 H LYS A 62 7.445 -3.858 -1.079 1.00 0.00 H new ATOM 0 HA LYS A 62 8.456 -5.419 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 62 9.875 -6.840 -0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.197 -7.093 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.471 -5.460 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.160 -5.264 -2.103 1.00 0.00 H new ATOM 0 HD2 LYS A 62 10.385 -7.835 -2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.781 -7.829 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 62 11.125 -6.165 -4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 62 10.635 -7.708 -4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.954 -6.751 -5.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.400 -5.938 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.616 -5.245 -5.421 1.00 0.00 H new ATOM 930 N ASP A 63 10.862 -4.414 0.643 1.00 0.00 N ATOM 931 CA ASP A 63 12.032 -3.479 0.637 1.00 0.00 C ATOM 932 C ASP A 63 11.655 -2.173 1.343 1.00 0.00 C ATOM 933 O ASP A 63 11.849 -1.089 0.827 1.00 0.00 O ATOM 934 CB ASP A 63 12.477 -3.201 -0.806 1.00 0.00 C ATOM 935 CG ASP A 63 13.127 -4.461 -1.387 1.00 0.00 C ATOM 936 OD1 ASP A 63 13.420 -5.361 -0.617 1.00 0.00 O ATOM 937 OD2 ASP A 63 13.317 -4.508 -2.592 1.00 0.00 O ATOM 0 H ASP A 63 11.042 -5.313 1.090 1.00 0.00 H new ATOM 0 HA ASP A 63 12.862 -3.940 1.172 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.620 -2.907 -1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 63 13.183 -2.371 -0.828 1.00 0.00 H new ATOM 942 N ILE A 64 11.122 -2.278 2.530 1.00 0.00 N ATOM 943 CA ILE A 64 10.725 -1.055 3.291 1.00 0.00 C ATOM 944 C ILE A 64 11.974 -0.313 3.762 1.00 0.00 C ATOM 945 O ILE A 64 12.904 -0.902 4.282 1.00 0.00 O ATOM 946 CB ILE A 64 9.882 -1.457 4.502 1.00 0.00 C ATOM 947 CG1 ILE A 64 8.594 -2.127 4.018 1.00 0.00 C ATOM 948 CG2 ILE A 64 9.529 -0.209 5.321 1.00 0.00 C ATOM 949 CD1 ILE A 64 7.853 -2.759 5.200 1.00 0.00 C ATOM 0 H ILE A 64 10.943 -3.161 3.009 1.00 0.00 H new ATOM 0 HA ILE A 64 10.141 -0.402 2.643 1.00 0.00 H new ATOM 0 HB ILE A 64 10.447 -2.150 5.125 1.00 0.00 H new ATOM 0 HG12 ILE A 64 7.954 -1.392 3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 64 8.829 -2.890 3.276 1.00 0.00 H new ATOM 0 HG21 ILE A 64 8.928 -0.498 6.183 1.00 0.00 H new ATOM 0 HG22 ILE A 64 10.445 0.274 5.662 1.00 0.00 H new ATOM 0 HG23 ILE A 64 8.963 0.485 4.700 1.00 0.00 H new ATOM 0 HD11 ILE A 64 6.938 -3.233 4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 64 8.490 -3.508 5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 64 7.603 -1.987 5.927 1.00 0.00 H new