USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 302 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 14 THR OG1 : rot -83:sc= 0.469 USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= 0.439 F(o=-0.27,f=0.91) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -54:sc= 0.718 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 18:sc= 0.604 USER MOD Single : A 13 HIS : no HD1:sc= -2.63! C(o=-2.6!,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.00399 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.137) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 27:sc= 0.511 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 28:sc= 0.149 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.980 -32.373 -3.829 1.00 0.00 N ATOM 2 CA GLY A 1 -9.718 -31.309 -4.483 1.00 0.00 C ATOM 3 C GLY A 1 -9.009 -29.972 -4.395 1.00 0.00 C ATOM 4 O GLY A 1 -9.258 -29.188 -3.480 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.506 -33.266 -3.917 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.047 -32.475 -4.278 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.856 -32.142 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.870 -31.568 -5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.705 -31.224 -4.029 1.00 0.00 H new ATOM 8 N SER A 2 -8.120 -29.712 -5.349 1.00 0.00 N ATOM 9 CA SER A 2 -7.368 -28.463 -5.373 1.00 0.00 C ATOM 10 C SER A 2 -8.185 -27.349 -6.018 1.00 0.00 C ATOM 11 O SER A 2 -7.677 -26.587 -6.841 1.00 0.00 O ATOM 12 CB SER A 2 -6.052 -28.650 -6.131 1.00 0.00 C ATOM 13 OG SER A 2 -5.239 -29.630 -5.508 1.00 0.00 O ATOM 0 H SER A 2 -7.903 -30.350 -6.115 1.00 0.00 H new ATOM 0 HA SER A 2 -7.149 -28.180 -4.343 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.260 -28.946 -7.159 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.516 -27.702 -6.174 1.00 0.00 H new ATOM 0 HG SER A 2 -4.405 -29.732 -6.012 1.00 0.00 H new ATOM 19 N SER A 3 -9.456 -27.259 -5.638 1.00 0.00 N ATOM 20 CA SER A 3 -10.346 -26.240 -6.181 1.00 0.00 C ATOM 21 C SER A 3 -10.221 -24.936 -5.399 1.00 0.00 C ATOM 22 O SER A 3 -10.033 -23.868 -5.979 1.00 0.00 O ATOM 23 CB SER A 3 -11.796 -26.730 -6.149 1.00 0.00 C ATOM 24 OG SER A 3 -11.966 -27.872 -6.970 1.00 0.00 O ATOM 0 H SER A 3 -9.892 -27.880 -4.956 1.00 0.00 H new ATOM 0 HA SER A 3 -10.055 -26.053 -7.215 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.080 -26.969 -5.124 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.460 -25.934 -6.486 1.00 0.00 H new ATOM 0 HG SER A 3 -12.900 -28.167 -6.931 1.00 0.00 H new ATOM 30 N GLY A 4 -10.327 -25.033 -4.078 1.00 0.00 N ATOM 31 CA GLY A 4 -10.223 -23.855 -3.237 1.00 0.00 C ATOM 32 C GLY A 4 -11.171 -23.901 -2.055 1.00 0.00 C ATOM 33 O GLY A 4 -11.599 -24.976 -1.635 1.00 0.00 O ATOM 0 H GLY A 4 -10.483 -25.906 -3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.199 -23.760 -2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.433 -22.967 -3.833 1.00 0.00 H new ATOM 37 N SER A 5 -11.498 -22.731 -1.515 1.00 0.00 N ATOM 38 CA SER A 5 -12.397 -22.642 -0.370 1.00 0.00 C ATOM 39 C SER A 5 -13.772 -22.139 -0.797 1.00 0.00 C ATOM 40 O SER A 5 -14.377 -21.305 -0.122 1.00 0.00 O ATOM 41 CB SER A 5 -11.809 -21.715 0.696 1.00 0.00 C ATOM 42 OG SER A 5 -11.744 -20.379 0.229 1.00 0.00 O ATOM 0 H SER A 5 -11.154 -21.832 -1.852 1.00 0.00 H new ATOM 0 HA SER A 5 -12.510 -23.641 0.051 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.420 -21.759 1.598 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.811 -22.057 0.970 1.00 0.00 H new ATOM 0 HG SER A 5 -11.367 -19.806 0.929 1.00 0.00 H new ATOM 48 N SER A 6 -14.260 -22.651 -1.922 1.00 0.00 N ATOM 49 CA SER A 6 -15.562 -22.251 -2.442 1.00 0.00 C ATOM 50 C SER A 6 -15.649 -20.735 -2.582 1.00 0.00 C ATOM 51 O SER A 6 -16.667 -20.127 -2.254 1.00 0.00 O ATOM 52 CB SER A 6 -16.678 -22.755 -1.524 1.00 0.00 C ATOM 53 OG SER A 6 -17.955 -22.460 -2.064 1.00 0.00 O ATOM 0 H SER A 6 -13.773 -23.344 -2.491 1.00 0.00 H new ATOM 0 HA SER A 6 -15.684 -22.697 -3.429 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.579 -23.831 -1.383 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.580 -22.295 -0.541 1.00 0.00 H new ATOM 0 HG SER A 6 -18.013 -21.502 -2.263 1.00 0.00 H new ATOM 59 N GLY A 7 -14.572 -20.129 -3.073 1.00 0.00 N ATOM 60 CA GLY A 7 -14.545 -18.689 -3.248 1.00 0.00 C ATOM 61 C GLY A 7 -13.430 -18.237 -4.170 1.00 0.00 C ATOM 62 O GLY A 7 -12.570 -19.032 -4.550 1.00 0.00 O ATOM 0 H GLY A 7 -13.717 -20.610 -3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.502 -18.357 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.425 -18.210 -2.276 1.00 0.00 H new ATOM 66 N SER A 8 -13.445 -16.958 -4.532 1.00 0.00 N ATOM 67 CA SER A 8 -12.430 -16.404 -5.420 1.00 0.00 C ATOM 68 C SER A 8 -11.534 -15.420 -4.673 1.00 0.00 C ATOM 69 O SER A 8 -11.189 -14.360 -5.194 1.00 0.00 O ATOM 70 CB SER A 8 -13.091 -15.707 -6.611 1.00 0.00 C ATOM 71 OG SER A 8 -12.230 -15.696 -7.737 1.00 0.00 O ATOM 0 H SER A 8 -14.148 -16.287 -4.224 1.00 0.00 H new ATOM 0 HA SER A 8 -11.813 -17.225 -5.785 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.020 -16.217 -6.865 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.352 -14.684 -6.339 1.00 0.00 H new ATOM 0 HG SER A 8 -12.676 -15.247 -8.485 1.00 0.00 H new ATOM 77 N GLY A 9 -11.161 -15.780 -3.449 1.00 0.00 N ATOM 78 CA GLY A 9 -10.309 -14.919 -2.650 1.00 0.00 C ATOM 79 C GLY A 9 -11.098 -13.890 -1.865 1.00 0.00 C ATOM 80 O GLY A 9 -12.265 -13.638 -2.160 1.00 0.00 O ATOM 0 H GLY A 9 -11.434 -16.653 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.726 -15.529 -1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.600 -14.409 -3.302 1.00 0.00 H new ATOM 84 N GLU A 10 -10.459 -13.296 -0.862 1.00 0.00 N ATOM 85 CA GLU A 10 -11.110 -12.290 -0.031 1.00 0.00 C ATOM 86 C GLU A 10 -11.367 -11.012 -0.825 1.00 0.00 C ATOM 87 O GLU A 10 -10.752 -10.779 -1.866 1.00 0.00 O ATOM 88 CB GLU A 10 -10.252 -11.977 1.196 1.00 0.00 C ATOM 89 CG GLU A 10 -11.015 -11.279 2.310 1.00 0.00 C ATOM 90 CD GLU A 10 -10.168 -11.059 3.548 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.079 -11.986 4.380 1.00 0.00 O ATOM 92 OE2 GLU A 10 -9.594 -9.958 3.685 1.00 0.00 O ATOM 0 H GLU A 10 -9.492 -13.494 -0.605 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.068 -12.692 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.832 -12.906 1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.414 -11.350 0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.380 -10.318 1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.890 -11.873 2.574 1.00 0.00 H new ATOM 99 N LYS A 11 -12.282 -10.187 -0.327 1.00 0.00 N ATOM 100 CA LYS A 11 -12.622 -8.932 -0.987 1.00 0.00 C ATOM 101 C LYS A 11 -12.094 -7.740 -0.194 1.00 0.00 C ATOM 102 O LYS A 11 -12.857 -6.859 0.202 1.00 0.00 O ATOM 103 CB LYS A 11 -14.138 -8.815 -1.155 1.00 0.00 C ATOM 104 CG LYS A 11 -14.554 -8.009 -2.373 1.00 0.00 C ATOM 105 CD LYS A 11 -14.598 -6.521 -2.069 1.00 0.00 C ATOM 106 CE LYS A 11 -15.048 -5.717 -3.280 1.00 0.00 C ATOM 107 NZ LYS A 11 -15.112 -4.259 -2.985 1.00 0.00 N ATOM 0 H LYS A 11 -12.802 -10.365 0.532 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.152 -8.929 -1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.565 -9.815 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.560 -8.353 -0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.855 -8.194 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.535 -8.341 -2.712 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.278 -6.339 -1.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.611 -6.184 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.360 -5.890 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.029 -6.066 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.422 -3.746 -3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.788 -4.090 -2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.170 -3.921 -2.701 1.00 0.00 H new ATOM 121 N SER A 12 -10.785 -7.719 0.032 1.00 0.00 N ATOM 122 CA SER A 12 -10.156 -6.636 0.779 1.00 0.00 C ATOM 123 C SER A 12 -8.682 -6.505 0.409 1.00 0.00 C ATOM 124 O SER A 12 -7.996 -7.502 0.179 1.00 0.00 O ATOM 125 CB SER A 12 -10.296 -6.877 2.284 1.00 0.00 C ATOM 126 OG SER A 12 -11.581 -6.499 2.744 1.00 0.00 O ATOM 0 H SER A 12 -10.139 -8.439 -0.291 1.00 0.00 H new ATOM 0 HA SER A 12 -10.662 -5.707 0.518 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.123 -7.930 2.504 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.534 -6.310 2.819 1.00 0.00 H new ATOM 0 HG SER A 12 -12.196 -6.439 1.983 1.00 0.00 H new ATOM 132 N HIS A 13 -8.200 -5.267 0.353 1.00 0.00 N ATOM 133 CA HIS A 13 -6.807 -5.004 0.011 1.00 0.00 C ATOM 134 C HIS A 13 -5.907 -5.170 1.231 1.00 0.00 C ATOM 135 O HIS A 13 -6.296 -4.843 2.353 1.00 0.00 O ATOM 136 CB HIS A 13 -6.657 -3.593 -0.559 1.00 0.00 C ATOM 137 CG HIS A 13 -7.640 -3.278 -1.644 1.00 0.00 C ATOM 138 ND1 HIS A 13 -7.400 -3.538 -2.977 1.00 0.00 N ATOM 139 CD2 HIS A 13 -8.873 -2.723 -1.588 1.00 0.00 C ATOM 140 CE1 HIS A 13 -8.441 -3.155 -3.693 1.00 0.00 C ATOM 141 NE2 HIS A 13 -9.350 -2.657 -2.874 1.00 0.00 N ATOM 0 H HIS A 13 -8.754 -4.431 0.540 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.502 -5.728 -0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.775 -2.870 0.248 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.646 -3.473 -0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.387 -2.393 -0.697 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.534 -3.235 -4.766 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.258 -2.284 -3.152 1.00 0.00 H new ATOM 149 N THR A 14 -4.700 -5.681 1.006 1.00 0.00 N ATOM 150 CA THR A 14 -3.746 -5.892 2.087 1.00 0.00 C ATOM 151 C THR A 14 -2.357 -5.397 1.700 1.00 0.00 C ATOM 152 O THR A 14 -1.879 -5.661 0.596 1.00 0.00 O ATOM 153 CB THR A 14 -3.658 -7.380 2.476 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.939 -7.849 2.911 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.633 -7.591 3.580 1.00 0.00 C ATOM 0 H THR A 14 -4.361 -5.956 0.084 1.00 0.00 H new ATOM 0 HA THR A 14 -4.107 -5.321 2.942 1.00 0.00 H new ATOM 0 HB THR A 14 -3.344 -7.945 1.598 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.070 -7.615 3.854 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.589 -8.649 3.838 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.653 -7.260 3.235 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.922 -7.015 4.459 1.00 0.00 H new ATOM 163 N CYS A 15 -1.714 -4.679 2.614 1.00 0.00 N ATOM 164 CA CYS A 15 -0.379 -4.147 2.368 1.00 0.00 C ATOM 165 C CYS A 15 0.664 -5.260 2.395 1.00 0.00 C ATOM 166 O CYS A 15 0.984 -5.800 3.454 1.00 0.00 O ATOM 167 CB CYS A 15 -0.032 -3.082 3.411 1.00 0.00 C ATOM 168 SG CYS A 15 1.461 -2.115 3.017 1.00 0.00 S ATOM 0 H CYS A 15 -2.096 -4.452 3.532 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.373 -3.692 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.877 -2.401 3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.106 -3.567 4.378 1.00 0.00 H new ATOM 173 N ASP A 16 1.191 -5.598 1.223 1.00 0.00 N ATOM 174 CA ASP A 16 2.199 -6.646 1.112 1.00 0.00 C ATOM 175 C ASP A 16 3.512 -6.207 1.752 1.00 0.00 C ATOM 176 O ASP A 16 4.412 -7.020 1.963 1.00 0.00 O ATOM 177 CB ASP A 16 2.429 -7.007 -0.357 1.00 0.00 C ATOM 178 CG ASP A 16 1.220 -7.670 -0.986 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.946 -8.842 -0.654 1.00 0.00 O ATOM 180 OD2 ASP A 16 0.548 -7.018 -1.812 1.00 0.00 O ATOM 0 H ASP A 16 0.937 -5.162 0.337 1.00 0.00 H new ATOM 0 HA ASP A 16 1.834 -7.526 1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.676 -6.104 -0.916 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.287 -7.675 -0.434 1.00 0.00 H new ATOM 185 N GLU A 17 3.613 -4.918 2.059 1.00 0.00 N ATOM 186 CA GLU A 17 4.818 -4.372 2.674 1.00 0.00 C ATOM 187 C GLU A 17 4.953 -4.844 4.119 1.00 0.00 C ATOM 188 O GLU A 17 6.019 -5.291 4.540 1.00 0.00 O ATOM 189 CB GLU A 17 4.793 -2.843 2.625 1.00 0.00 C ATOM 190 CG GLU A 17 4.528 -2.282 1.238 1.00 0.00 C ATOM 191 CD GLU A 17 5.102 -0.891 1.052 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.323 -0.779 0.815 1.00 0.00 O ATOM 193 OE2 GLU A 17 4.329 0.086 1.143 1.00 0.00 O ATOM 0 H GLU A 17 2.876 -4.233 1.892 1.00 0.00 H new ATOM 0 HA GLU A 17 5.679 -4.733 2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.025 -2.479 3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.748 -2.461 2.986 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.957 -2.951 0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.453 -2.254 1.061 1.00 0.00 H new ATOM 200 N CYS A 18 3.864 -4.740 4.873 1.00 0.00 N ATOM 201 CA CYS A 18 3.859 -5.154 6.271 1.00 0.00 C ATOM 202 C CYS A 18 2.832 -6.259 6.507 1.00 0.00 C ATOM 203 O CYS A 18 3.112 -7.245 7.187 1.00 0.00 O ATOM 204 CB CYS A 18 3.556 -3.960 7.178 1.00 0.00 C ATOM 205 SG CYS A 18 1.981 -3.123 6.805 1.00 0.00 S ATOM 0 H CYS A 18 2.973 -4.372 4.539 1.00 0.00 H new ATOM 0 HA CYS A 18 4.848 -5.543 6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.538 -4.299 8.214 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.368 -3.238 7.093 1.00 0.00 H new ATOM 210 N GLY A 19 1.642 -6.084 5.940 1.00 0.00 N ATOM 211 CA GLY A 19 0.592 -7.073 6.100 1.00 0.00 C ATOM 212 C GLY A 19 -0.680 -6.480 6.671 1.00 0.00 C ATOM 213 O GLY A 19 -1.493 -7.189 7.265 1.00 0.00 O ATOM 0 H GLY A 19 1.387 -5.275 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.375 -7.528 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.944 -7.870 6.755 1.00 0.00 H new ATOM 217 N LYS A 20 -0.855 -5.175 6.492 1.00 0.00 N ATOM 218 CA LYS A 20 -2.038 -4.486 6.993 1.00 0.00 C ATOM 219 C LYS A 20 -3.231 -4.709 6.070 1.00 0.00 C ATOM 220 O LYS A 20 -3.068 -5.086 4.910 1.00 0.00 O ATOM 221 CB LYS A 20 -1.760 -2.987 7.131 1.00 0.00 C ATOM 222 CG LYS A 20 -1.088 -2.611 8.441 1.00 0.00 C ATOM 223 CD LYS A 20 -2.106 -2.400 9.549 1.00 0.00 C ATOM 224 CE LYS A 20 -1.452 -1.857 10.810 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.250 -0.384 10.741 1.00 0.00 N ATOM 0 H LYS A 20 -0.192 -4.573 6.003 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.278 -4.897 7.973 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.128 -2.665 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.700 -2.442 7.045 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.390 -3.396 8.732 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.504 -1.701 8.304 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.876 -1.707 9.210 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.603 -3.344 9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.072 -2.098 11.673 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.491 -2.348 10.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.802 -0.054 11.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.637 -0.155 9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.169 0.087 10.623 1.00 0.00 H new ATOM 239 N ASN A 21 -4.430 -4.472 6.592 1.00 0.00 N ATOM 240 CA ASN A 21 -5.651 -4.647 5.813 1.00 0.00 C ATOM 241 C ASN A 21 -6.402 -3.326 5.676 1.00 0.00 C ATOM 242 O ASN A 21 -6.490 -2.548 6.625 1.00 0.00 O ATOM 243 CB ASN A 21 -6.553 -5.695 6.468 1.00 0.00 C ATOM 244 CG ASN A 21 -6.004 -7.101 6.327 1.00 0.00 C ATOM 245 OD1 ASN A 21 -6.462 -7.815 5.305 1.00 0.00 O flip ATOM 246 ND2 ASN A 21 -5.177 -7.539 7.127 1.00 0.00 N flip ATOM 0 H ASN A 21 -4.582 -4.158 7.551 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.371 -4.990 4.817 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.671 -5.459 7.525 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.545 -5.649 6.018 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.853 -6.954 7.898 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.815 -8.487 7.019 1.00 0.00 H new ATOM 253 N PHE A 22 -6.944 -3.081 4.487 1.00 0.00 N ATOM 254 CA PHE A 22 -7.688 -1.855 4.225 1.00 0.00 C ATOM 255 C PHE A 22 -8.861 -2.121 3.286 1.00 0.00 C ATOM 256 O PHE A 22 -8.671 -2.425 2.108 1.00 0.00 O ATOM 257 CB PHE A 22 -6.767 -0.793 3.620 1.00 0.00 C ATOM 258 CG PHE A 22 -5.504 -0.579 4.404 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.395 -1.382 4.190 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.425 0.426 5.355 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.232 -1.188 4.910 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.264 0.625 6.078 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.166 -0.182 5.855 1.00 0.00 C ATOM 0 H PHE A 22 -6.882 -3.715 3.691 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.080 -1.488 5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.508 -1.085 2.602 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.308 0.151 3.553 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.440 -2.169 3.452 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.280 1.061 5.533 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.375 -1.822 4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.216 1.411 6.817 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.257 -0.027 6.418 1.00 0.00 H new ATOM 273 N CYS A 23 -10.074 -2.003 3.816 1.00 0.00 N ATOM 274 CA CYS A 23 -11.279 -2.232 3.027 1.00 0.00 C ATOM 275 C CYS A 23 -11.210 -1.483 1.700 1.00 0.00 C ATOM 276 O CYS A 23 -11.532 -2.033 0.647 1.00 0.00 O ATOM 277 CB CYS A 23 -12.517 -1.795 3.810 1.00 0.00 C ATOM 278 SG CYS A 23 -12.772 -2.701 5.354 1.00 0.00 S ATOM 0 H CYS A 23 -10.249 -1.750 4.789 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.349 -3.299 2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.435 -0.732 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.396 -1.920 3.178 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.842 -2.258 5.945 1.00 0.00 H new ATOM 284 N TYR A 24 -10.790 -0.224 1.759 1.00 0.00 N ATOM 285 CA TYR A 24 -10.683 0.603 0.563 1.00 0.00 C ATOM 286 C TYR A 24 -9.224 0.800 0.166 1.00 0.00 C ATOM 287 O TYR A 24 -8.406 1.250 0.969 1.00 0.00 O ATOM 288 CB TYR A 24 -11.348 1.961 0.795 1.00 0.00 C ATOM 289 CG TYR A 24 -11.297 2.422 2.234 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.017 1.763 3.222 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.526 3.517 2.605 1.00 0.00 C ATOM 292 CE1 TYR A 24 -11.973 2.182 4.538 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.475 3.942 3.919 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.201 3.272 4.881 1.00 0.00 C ATOM 295 OH TYR A 24 -11.154 3.691 6.191 1.00 0.00 O ATOM 0 H TYR A 24 -10.518 0.246 2.622 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.196 0.089 -0.250 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.862 2.707 0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.389 1.906 0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.622 0.908 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.957 4.045 1.854 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.540 1.659 5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.870 4.794 4.191 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.564 4.470 6.264 1.00 0.00 H new ATOM 305 N ILE A 25 -8.905 0.461 -1.079 1.00 0.00 N ATOM 306 CA ILE A 25 -7.545 0.602 -1.585 1.00 0.00 C ATOM 307 C ILE A 25 -6.956 1.957 -1.206 1.00 0.00 C ATOM 308 O ILE A 25 -5.810 2.046 -0.765 1.00 0.00 O ATOM 309 CB ILE A 25 -7.495 0.442 -3.116 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.052 0.230 -3.580 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.102 1.660 -3.796 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.493 -1.127 -3.212 1.00 0.00 C ATOM 0 H ILE A 25 -9.570 0.087 -1.756 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.953 -0.190 -1.126 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.080 -0.434 -3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.005 0.352 -4.662 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.421 1.005 -3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.059 1.532 -4.878 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.141 1.771 -3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.542 2.551 -3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.467 -1.208 -3.572 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.508 -1.245 -2.128 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.101 -1.907 -3.670 1.00 0.00 H new ATOM 324 N SER A 26 -7.748 3.010 -1.380 1.00 0.00 N ATOM 325 CA SER A 26 -7.305 4.362 -1.059 1.00 0.00 C ATOM 326 C SER A 26 -6.593 4.393 0.290 1.00 0.00 C ATOM 327 O SER A 26 -5.512 4.967 0.420 1.00 0.00 O ATOM 328 CB SER A 26 -8.496 5.322 -1.043 1.00 0.00 C ATOM 329 OG SER A 26 -8.101 6.630 -1.418 1.00 0.00 O ATOM 0 H SER A 26 -8.700 2.953 -1.742 1.00 0.00 H new ATOM 0 HA SER A 26 -6.602 4.681 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.267 4.962 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.937 5.343 -0.046 1.00 0.00 H new ATOM 0 HG SER A 26 -8.880 7.224 -1.402 1.00 0.00 H new ATOM 335 N ALA A 27 -7.208 3.772 1.291 1.00 0.00 N ATOM 336 CA ALA A 27 -6.634 3.727 2.630 1.00 0.00 C ATOM 337 C ALA A 27 -5.232 3.127 2.606 1.00 0.00 C ATOM 338 O ALA A 27 -4.301 3.673 3.200 1.00 0.00 O ATOM 339 CB ALA A 27 -7.534 2.933 3.564 1.00 0.00 C ATOM 0 H ALA A 27 -8.104 3.293 1.200 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.557 4.749 3.000 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.093 2.908 4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.515 3.406 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.641 1.915 3.189 1.00 0.00 H new ATOM 345 N LEU A 28 -5.088 2.000 1.917 1.00 0.00 N ATOM 346 CA LEU A 28 -3.799 1.324 1.817 1.00 0.00 C ATOM 347 C LEU A 28 -2.737 2.260 1.249 1.00 0.00 C ATOM 348 O LEU A 28 -1.624 2.341 1.769 1.00 0.00 O ATOM 349 CB LEU A 28 -3.921 0.079 0.937 1.00 0.00 C ATOM 350 CG LEU A 28 -2.619 -0.442 0.327 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.706 -0.996 1.410 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.910 -1.505 -0.723 1.00 0.00 C ATOM 0 H LEU A 28 -5.848 1.535 1.420 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.494 1.024 2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.365 -0.719 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.616 0.298 0.127 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.109 0.390 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.785 -1.362 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.471 -0.208 2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.208 -1.815 1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.972 -1.864 -1.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.442 -2.337 -0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.525 -1.076 -1.514 1.00 0.00 H new ATOM 364 N ARG A 29 -3.088 2.966 0.179 1.00 0.00 N ATOM 365 CA ARG A 29 -2.166 3.897 -0.459 1.00 0.00 C ATOM 366 C ARG A 29 -1.688 4.955 0.533 1.00 0.00 C ATOM 367 O ARG A 29 -0.516 5.331 0.538 1.00 0.00 O ATOM 368 CB ARG A 29 -2.835 4.572 -1.657 1.00 0.00 C ATOM 369 CG ARG A 29 -3.457 3.592 -2.638 1.00 0.00 C ATOM 370 CD ARG A 29 -2.398 2.902 -3.484 1.00 0.00 C ATOM 371 NE ARG A 29 -1.682 3.844 -4.339 1.00 0.00 N ATOM 372 CZ ARG A 29 -2.120 4.234 -5.531 1.00 0.00 C ATOM 373 NH1 ARG A 29 -3.267 3.767 -6.005 1.00 0.00 N ATOM 374 NH2 ARG A 29 -1.412 5.095 -6.251 1.00 0.00 N ATOM 0 H ARG A 29 -4.005 2.911 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.301 3.331 -0.806 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.607 5.251 -1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.096 5.178 -2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.032 2.844 -2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.156 4.120 -3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.688 2.393 -2.832 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.869 2.137 -4.102 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.797 4.224 -4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.815 3.107 -5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.601 4.068 -6.921 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.530 5.458 -5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.750 5.393 -7.166 1.00 0.00 H new ATOM 388 N ILE A 30 -2.605 5.431 1.369 1.00 0.00 N ATOM 389 CA ILE A 30 -2.277 6.444 2.364 1.00 0.00 C ATOM 390 C ILE A 30 -1.291 5.904 3.394 1.00 0.00 C ATOM 391 O ILE A 30 -0.430 6.633 3.887 1.00 0.00 O ATOM 392 CB ILE A 30 -3.538 6.947 3.091 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.508 7.586 2.095 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.161 7.939 4.181 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.917 7.726 2.627 1.00 0.00 C ATOM 0 H ILE A 30 -3.580 5.131 1.377 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.820 7.276 1.829 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.034 6.095 3.557 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.134 8.571 1.817 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.530 6.985 1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.063 8.285 4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.505 7.454 4.903 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.645 8.790 3.736 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.549 8.186 1.867 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.311 6.741 2.878 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.908 8.352 3.520 1.00 0.00 H new ATOM 407 N HIS A 31 -1.422 4.621 3.715 1.00 0.00 N ATOM 408 CA HIS A 31 -0.540 3.981 4.685 1.00 0.00 C ATOM 409 C HIS A 31 0.822 3.683 4.067 1.00 0.00 C ATOM 410 O HIS A 31 1.859 3.930 4.682 1.00 0.00 O ATOM 411 CB HIS A 31 -1.172 2.690 5.206 1.00 0.00 C ATOM 412 CG HIS A 31 -0.169 1.675 5.663 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.486 1.757 6.873 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.288 0.550 5.064 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.304 0.727 6.999 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.202 -0.021 5.915 1.00 0.00 N ATOM 0 H HIS A 31 -2.130 4.004 3.318 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.397 4.668 5.519 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.838 2.930 6.035 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.787 2.253 4.419 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.359 2.497 7.563 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.011 0.172 4.097 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.947 0.530 7.844 1.00 0.00 H new ATOM 424 N GLN A 32 0.810 3.149 2.850 1.00 0.00 N ATOM 425 CA GLN A 32 2.046 2.815 2.151 1.00 0.00 C ATOM 426 C GLN A 32 3.046 3.963 2.236 1.00 0.00 C ATOM 427 O GLN A 32 4.256 3.752 2.152 1.00 0.00 O ATOM 428 CB GLN A 32 1.754 2.485 0.686 1.00 0.00 C ATOM 429 CG GLN A 32 1.059 1.147 0.491 1.00 0.00 C ATOM 430 CD GLN A 32 1.198 0.617 -0.922 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.494 1.240 -1.860 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 1.931 -0.341 -1.169 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.041 2.938 2.328 1.00 0.00 H new ATOM 0 HA GLN A 32 2.482 1.940 2.633 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.132 3.273 0.262 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.691 2.483 0.129 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.475 0.421 1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.001 1.253 0.733 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.454 -0.790 -0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.015 -0.686 -2.125 1.00 0.00 H new ATOM 441 N ARG A 33 2.533 5.178 2.402 1.00 0.00 N ATOM 442 CA ARG A 33 3.382 6.359 2.497 1.00 0.00 C ATOM 443 C ARG A 33 4.500 6.145 3.513 1.00 0.00 C ATOM 444 O ARG A 33 5.629 6.596 3.314 1.00 0.00 O ATOM 445 CB ARG A 33 2.549 7.582 2.889 1.00 0.00 C ATOM 446 CG ARG A 33 1.520 7.978 1.843 1.00 0.00 C ATOM 447 CD ARG A 33 0.969 9.371 2.104 1.00 0.00 C ATOM 448 NE ARG A 33 1.876 10.416 1.636 1.00 0.00 N ATOM 449 CZ ARG A 33 2.075 10.696 0.353 1.00 0.00 C ATOM 450 NH1 ARG A 33 1.433 10.013 -0.585 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.916 11.661 0.005 1.00 0.00 N ATOM 0 H ARG A 33 1.534 5.370 2.473 1.00 0.00 H new ATOM 0 HA ARG A 33 3.832 6.532 1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.038 7.377 3.830 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.217 8.425 3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.975 7.945 0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.703 7.256 1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.005 9.478 1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.792 9.496 3.172 1.00 0.00 H new ATOM 0 HE ARG A 33 2.384 10.961 2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.785 9.271 -0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.587 10.230 -1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.411 12.189 0.723 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.067 11.875 -0.981 1.00 0.00 H new ATOM 465 N VAL A 34 4.179 5.455 4.602 1.00 0.00 N ATOM 466 CA VAL A 34 5.156 5.181 5.649 1.00 0.00 C ATOM 467 C VAL A 34 6.308 4.335 5.118 1.00 0.00 C ATOM 468 O VAL A 34 7.470 4.572 5.449 1.00 0.00 O ATOM 469 CB VAL A 34 4.510 4.455 6.844 1.00 0.00 C ATOM 470 CG1 VAL A 34 3.241 5.172 7.281 1.00 0.00 C ATOM 471 CG2 VAL A 34 4.218 3.004 6.492 1.00 0.00 C ATOM 0 H VAL A 34 3.250 5.075 4.783 1.00 0.00 H new ATOM 0 HA VAL A 34 5.540 6.145 5.983 1.00 0.00 H new ATOM 0 HB VAL A 34 5.212 4.468 7.678 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.798 4.645 8.126 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.483 6.193 7.576 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.531 5.192 6.454 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.762 2.507 7.348 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.535 2.966 5.644 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.148 2.498 6.232 1.00 0.00 H new ATOM 481 N HIS A 35 5.978 3.347 4.292 1.00 0.00 N ATOM 482 CA HIS A 35 6.985 2.466 3.713 1.00 0.00 C ATOM 483 C HIS A 35 7.904 3.237 2.770 1.00 0.00 C ATOM 484 O HIS A 35 9.096 2.946 2.675 1.00 0.00 O ATOM 485 CB HIS A 35 6.315 1.314 2.963 1.00 0.00 C ATOM 486 CG HIS A 35 5.661 0.313 3.864 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.367 -0.638 4.571 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.357 0.118 4.172 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.526 -1.375 5.274 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.300 -0.936 5.050 1.00 0.00 N ATOM 0 H HIS A 35 5.021 3.137 4.009 1.00 0.00 H new ATOM 0 HA HIS A 35 7.587 2.059 4.526 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.567 1.721 2.282 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.061 0.807 2.351 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.380 -0.754 4.554 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.518 0.686 3.797 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.795 -2.196 5.922 1.00 0.00 H new ATOM 498 N MET A 36 7.341 4.219 2.075 1.00 0.00 N ATOM 499 CA MET A 36 8.111 5.032 1.140 1.00 0.00 C ATOM 500 C MET A 36 9.422 5.490 1.769 1.00 0.00 C ATOM 501 O MET A 36 9.425 6.201 2.773 1.00 0.00 O ATOM 502 CB MET A 36 7.294 6.246 0.694 1.00 0.00 C ATOM 503 CG MET A 36 6.026 5.882 -0.061 1.00 0.00 C ATOM 504 SD MET A 36 5.103 7.331 -0.609 1.00 0.00 S ATOM 505 CE MET A 36 3.958 6.585 -1.766 1.00 0.00 C ATOM 0 H MET A 36 6.355 4.472 2.141 1.00 0.00 H new ATOM 0 HA MET A 36 8.342 4.419 0.269 1.00 0.00 H new ATOM 0 HB2 MET A 36 7.028 6.836 1.571 1.00 0.00 H new ATOM 0 HB3 MET A 36 7.915 6.879 0.060 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.286 5.273 -0.927 1.00 0.00 H new ATOM 0 HG3 MET A 36 5.389 5.271 0.579 1.00 0.00 H new ATOM 0 HE1 MET A 36 3.316 7.357 -2.191 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.515 6.095 -2.565 1.00 0.00 H new ATOM 0 HE3 MET A 36 3.345 5.848 -1.247 1.00 0.00 H new ATOM 515 N GLY A 37 10.537 5.077 1.173 1.00 0.00 N ATOM 516 CA GLY A 37 11.839 5.455 1.690 1.00 0.00 C ATOM 517 C GLY A 37 12.976 4.941 0.829 1.00 0.00 C ATOM 518 O GLY A 37 13.979 5.629 0.640 1.00 0.00 O ATOM 0 H GLY A 37 10.561 4.487 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.899 6.541 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.951 5.068 2.703 1.00 0.00 H new ATOM 522 N GLU A 38 12.820 3.729 0.306 1.00 0.00 N ATOM 523 CA GLU A 38 13.844 3.124 -0.537 1.00 0.00 C ATOM 524 C GLU A 38 13.226 2.122 -1.508 1.00 0.00 C ATOM 525 O GLU A 38 12.474 1.233 -1.107 1.00 0.00 O ATOM 526 CB GLU A 38 14.902 2.430 0.324 1.00 0.00 C ATOM 527 CG GLU A 38 14.349 1.298 1.172 1.00 0.00 C ATOM 528 CD GLU A 38 14.195 0.006 0.392 1.00 0.00 C ATOM 529 OE1 GLU A 38 14.992 -0.221 -0.541 1.00 0.00 O ATOM 530 OE2 GLU A 38 13.277 -0.777 0.715 1.00 0.00 O ATOM 0 H GLU A 38 11.995 3.147 0.451 1.00 0.00 H new ATOM 0 HA GLU A 38 14.319 3.918 -1.113 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.686 2.038 -0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.368 3.168 0.977 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.011 1.129 2.021 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.380 1.592 1.576 1.00 0.00 H new ATOM 537 N LYS A 39 13.549 2.272 -2.789 1.00 0.00 N ATOM 538 CA LYS A 39 13.028 1.381 -3.819 1.00 0.00 C ATOM 539 C LYS A 39 14.164 0.753 -4.620 1.00 0.00 C ATOM 540 O LYS A 39 15.054 1.452 -5.105 1.00 0.00 O ATOM 541 CB LYS A 39 12.090 2.145 -4.756 1.00 0.00 C ATOM 542 CG LYS A 39 10.755 2.500 -4.124 1.00 0.00 C ATOM 543 CD LYS A 39 10.115 3.697 -4.807 1.00 0.00 C ATOM 544 CE LYS A 39 9.371 3.286 -6.069 1.00 0.00 C ATOM 545 NZ LYS A 39 10.254 3.313 -7.267 1.00 0.00 N ATOM 0 H LYS A 39 14.169 3.003 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 39 12.470 0.584 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.583 3.061 -5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.912 1.544 -5.648 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.084 1.643 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.899 2.718 -3.066 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.425 4.184 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.884 4.428 -5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.964 2.283 -5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.525 3.955 -6.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.671 3.365 -8.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.877 4.145 -7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.832 2.449 -7.292 1.00 0.00 H new ATOM 559 N CYS A 40 14.125 -0.568 -4.757 1.00 0.00 N ATOM 560 CA CYS A 40 15.152 -1.289 -5.501 1.00 0.00 C ATOM 561 C CYS A 40 14.946 -1.132 -7.004 1.00 0.00 C ATOM 562 O CYS A 40 15.891 -0.861 -7.745 1.00 0.00 O ATOM 563 CB CYS A 40 15.136 -2.772 -5.124 1.00 0.00 C ATOM 564 SG CYS A 40 16.667 -3.649 -5.518 1.00 0.00 S ATOM 0 H CYS A 40 13.394 -1.161 -4.363 1.00 0.00 H new ATOM 0 HA CYS A 40 16.121 -0.865 -5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.943 -2.862 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 40 14.308 -3.258 -5.640 1.00 0.00 H new ATOM 0 HG CYS A 40 16.558 -4.894 -5.161 1.00 0.00 H new ATOM 570 N SER A 41 13.705 -1.304 -7.447 1.00 0.00 N ATOM 571 CA SER A 41 13.375 -1.187 -8.863 1.00 0.00 C ATOM 572 C SER A 41 14.229 -0.113 -9.532 1.00 0.00 C ATOM 573 O SER A 41 14.149 1.065 -9.185 1.00 0.00 O ATOM 574 CB SER A 41 11.892 -0.857 -9.037 1.00 0.00 C ATOM 575 OG SER A 41 11.561 0.363 -8.396 1.00 0.00 O ATOM 0 H SER A 41 12.911 -1.525 -6.846 1.00 0.00 H new ATOM 0 HA SER A 41 13.585 -2.144 -9.341 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.654 -0.790 -10.098 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.286 -1.664 -8.625 1.00 0.00 H new ATOM 0 HG SER A 41 12.354 0.938 -8.357 1.00 0.00 H new ATOM 581 N GLY A 42 15.046 -0.530 -10.494 1.00 0.00 N ATOM 582 CA GLY A 42 15.903 0.407 -11.197 1.00 0.00 C ATOM 583 C GLY A 42 15.213 1.042 -12.389 1.00 0.00 C ATOM 584 O GLY A 42 14.680 2.148 -12.307 1.00 0.00 O ATOM 0 H GLY A 42 15.130 -1.500 -10.799 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.224 1.188 -10.508 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.802 -0.110 -11.534 1.00 0.00 H new ATOM 588 N PRO A 43 15.221 0.333 -13.528 1.00 0.00 N ATOM 589 CA PRO A 43 14.596 0.815 -14.763 1.00 0.00 C ATOM 590 C PRO A 43 13.074 0.839 -14.673 1.00 0.00 C ATOM 591 O PRO A 43 12.472 0.024 -13.974 1.00 0.00 O ATOM 592 CB PRO A 43 15.054 -0.202 -15.812 1.00 0.00 C ATOM 593 CG PRO A 43 15.331 -1.444 -15.038 1.00 0.00 C ATOM 594 CD PRO A 43 15.838 -0.993 -13.697 1.00 0.00 C ATOM 0 HA PRO A 43 14.882 1.842 -14.991 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.284 -0.368 -16.565 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.944 0.144 -16.337 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.429 -2.046 -14.931 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.070 -2.064 -15.546 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.541 -1.679 -12.904 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.926 -0.935 -13.677 1.00 0.00 H new ATOM 602 N SER A 44 12.458 1.778 -15.384 1.00 0.00 N ATOM 603 CA SER A 44 11.006 1.910 -15.381 1.00 0.00 C ATOM 604 C SER A 44 10.367 0.894 -16.323 1.00 0.00 C ATOM 605 O SER A 44 11.060 0.115 -16.977 1.00 0.00 O ATOM 606 CB SER A 44 10.601 3.327 -15.790 1.00 0.00 C ATOM 607 OG SER A 44 11.222 4.294 -14.961 1.00 0.00 O ATOM 0 H SER A 44 12.942 2.459 -15.970 1.00 0.00 H new ATOM 0 HA SER A 44 10.650 1.716 -14.369 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.879 3.502 -16.829 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.518 3.431 -15.727 1.00 0.00 H new ATOM 0 HG SER A 44 10.948 5.192 -15.244 1.00 0.00 H new ATOM 613 N SER A 45 9.039 0.909 -16.387 1.00 0.00 N ATOM 614 CA SER A 45 8.304 -0.012 -17.245 1.00 0.00 C ATOM 615 C SER A 45 7.369 0.746 -18.182 1.00 0.00 C ATOM 616 O SER A 45 6.602 1.605 -17.750 1.00 0.00 O ATOM 617 CB SER A 45 7.503 -1.002 -16.398 1.00 0.00 C ATOM 618 OG SER A 45 6.491 -0.339 -15.660 1.00 0.00 O ATOM 0 H SER A 45 8.450 1.549 -15.854 1.00 0.00 H new ATOM 0 HA SER A 45 9.026 -0.562 -17.848 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.052 -1.756 -17.043 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.172 -1.526 -15.715 1.00 0.00 H new ATOM 0 HG SER A 45 6.212 0.469 -16.140 1.00 0.00 H new ATOM 624 N GLY A 46 7.440 0.422 -19.470 1.00 0.00 N ATOM 625 CA GLY A 46 6.596 1.081 -20.449 1.00 0.00 C ATOM 626 C GLY A 46 5.228 0.438 -20.562 1.00 0.00 C ATOM 627 O GLY A 46 4.419 0.586 -19.647 1.00 0.00 O ATOM 0 H GLY A 46 8.067 -0.285 -19.852 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.480 2.130 -20.176 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.087 1.057 -21.422 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.347 -1.472 5.126 1.00 0.00 ZN