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 36 MET CE :methyl -144:sc=-0.00354 (180deg=-0.656) USER MOD Set 1.2: A 40 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 12 SER OG : rot 37:sc= 0.79 USER MOD Set 2.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 21 ASN : amide:sc= -0.702 X(o=0.089,f=0.12) 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 -79:sc= 0.00706 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0169) USER MOD Single : A 13 HIS : no HD1:sc= -3.1 K(o=-3.1,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.38 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-2,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 14:sc= 0.708 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.614 -7.335 -22.744 1.00 0.00 N ATOM 2 CA GLY A 1 -22.921 -7.552 -22.151 1.00 0.00 C ATOM 3 C GLY A 1 -22.949 -8.757 -21.232 1.00 0.00 C ATOM 4 O GLY A 1 -23.398 -8.664 -20.090 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.648 -6.500 -23.363 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.913 -7.180 -21.992 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.343 -8.169 -23.303 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.214 -6.664 -21.590 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.658 -7.686 -22.943 1.00 0.00 H new ATOM 8 N SER A 2 -22.468 -9.891 -21.732 1.00 0.00 N ATOM 9 CA SER A 2 -22.445 -11.121 -20.949 1.00 0.00 C ATOM 10 C SER A 2 -21.690 -10.917 -19.639 1.00 0.00 C ATOM 11 O SER A 2 -20.626 -10.297 -19.612 1.00 0.00 O ATOM 12 CB SER A 2 -21.797 -12.250 -21.754 1.00 0.00 C ATOM 13 OG SER A 2 -20.421 -11.993 -21.976 1.00 0.00 O ATOM 0 H SER A 2 -22.089 -9.983 -22.675 1.00 0.00 H new ATOM 0 HA SER A 2 -23.474 -11.394 -20.716 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.913 -13.194 -21.221 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.309 -12.359 -22.710 1.00 0.00 H new ATOM 0 HG SER A 2 -20.030 -12.729 -22.491 1.00 0.00 H new ATOM 19 N SER A 3 -22.248 -11.443 -18.554 1.00 0.00 N ATOM 20 CA SER A 3 -21.631 -11.316 -17.239 1.00 0.00 C ATOM 21 C SER A 3 -22.375 -12.157 -16.206 1.00 0.00 C ATOM 22 O SER A 3 -23.602 -12.246 -16.229 1.00 0.00 O ATOM 23 CB SER A 3 -21.610 -9.851 -16.801 1.00 0.00 C ATOM 24 OG SER A 3 -22.908 -9.285 -16.852 1.00 0.00 O ATOM 0 H SER A 3 -23.126 -11.961 -18.559 1.00 0.00 H new ATOM 0 HA SER A 3 -20.606 -11.681 -17.309 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.217 -9.777 -15.787 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.937 -9.285 -17.446 1.00 0.00 H new ATOM 0 HG SER A 3 -23.128 -9.054 -17.779 1.00 0.00 H new ATOM 30 N GLY A 4 -21.622 -12.772 -15.299 1.00 0.00 N ATOM 31 CA GLY A 4 -22.227 -13.598 -14.270 1.00 0.00 C ATOM 32 C GLY A 4 -21.390 -13.657 -13.007 1.00 0.00 C ATOM 33 O GLY A 4 -21.010 -14.737 -12.556 1.00 0.00 O ATOM 0 H GLY A 4 -20.605 -12.713 -15.258 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.216 -13.207 -14.029 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.369 -14.608 -14.656 1.00 0.00 H new ATOM 37 N SER A 5 -21.100 -12.492 -12.436 1.00 0.00 N ATOM 38 CA SER A 5 -20.297 -12.415 -11.222 1.00 0.00 C ATOM 39 C SER A 5 -21.105 -11.819 -10.073 1.00 0.00 C ATOM 40 O SER A 5 -22.104 -11.134 -10.293 1.00 0.00 O ATOM 41 CB SER A 5 -19.042 -11.576 -11.467 1.00 0.00 C ATOM 42 OG SER A 5 -19.372 -10.316 -12.026 1.00 0.00 O ATOM 0 H SER A 5 -21.409 -11.589 -12.795 1.00 0.00 H new ATOM 0 HA SER A 5 -20.000 -13.427 -10.948 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.508 -11.432 -10.528 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.369 -12.110 -12.138 1.00 0.00 H new ATOM 0 HG SER A 5 -18.553 -9.798 -12.172 1.00 0.00 H new ATOM 48 N SER A 6 -20.665 -12.084 -8.848 1.00 0.00 N ATOM 49 CA SER A 6 -21.348 -11.577 -7.663 1.00 0.00 C ATOM 50 C SER A 6 -20.832 -10.191 -7.289 1.00 0.00 C ATOM 51 O SER A 6 -19.661 -9.875 -7.498 1.00 0.00 O ATOM 52 CB SER A 6 -21.158 -12.539 -6.488 1.00 0.00 C ATOM 53 OG SER A 6 -19.847 -12.446 -5.960 1.00 0.00 O ATOM 0 H SER A 6 -19.838 -12.647 -8.649 1.00 0.00 H new ATOM 0 HA SER A 6 -22.411 -11.500 -7.892 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.885 -12.313 -5.708 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.350 -13.561 -6.816 1.00 0.00 H new ATOM 0 HG SER A 6 -19.752 -13.069 -5.210 1.00 0.00 H new ATOM 59 N GLY A 7 -21.715 -9.367 -6.735 1.00 0.00 N ATOM 60 CA GLY A 7 -21.332 -8.024 -6.340 1.00 0.00 C ATOM 61 C GLY A 7 -21.137 -7.893 -4.843 1.00 0.00 C ATOM 62 O GLY A 7 -22.040 -7.459 -4.128 1.00 0.00 O ATOM 0 H GLY A 7 -22.690 -9.605 -6.552 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.408 -7.749 -6.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.098 -7.320 -6.666 1.00 0.00 H new ATOM 66 N SER A 8 -19.955 -8.272 -4.366 1.00 0.00 N ATOM 67 CA SER A 8 -19.647 -8.200 -2.943 1.00 0.00 C ATOM 68 C SER A 8 -18.188 -7.810 -2.722 1.00 0.00 C ATOM 69 O SER A 8 -17.355 -7.946 -3.617 1.00 0.00 O ATOM 70 CB SER A 8 -19.936 -9.542 -2.268 1.00 0.00 C ATOM 71 OG SER A 8 -18.897 -10.473 -2.519 1.00 0.00 O ATOM 0 H SER A 8 -19.196 -8.632 -4.944 1.00 0.00 H new ATOM 0 HA SER A 8 -20.281 -7.434 -2.498 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.046 -9.396 -1.193 1.00 0.00 H new ATOM 0 HB3 SER A 8 -20.882 -9.941 -2.634 1.00 0.00 H new ATOM 0 HG SER A 8 -19.104 -11.322 -2.076 1.00 0.00 H new ATOM 77 N GLY A 9 -17.886 -7.325 -1.521 1.00 0.00 N ATOM 78 CA GLY A 9 -16.529 -6.923 -1.203 1.00 0.00 C ATOM 79 C GLY A 9 -15.848 -7.883 -0.248 1.00 0.00 C ATOM 80 O GLY A 9 -15.324 -7.472 0.786 1.00 0.00 O ATOM 0 H GLY A 9 -18.558 -7.204 -0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.948 -6.857 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.543 -5.926 -0.763 1.00 0.00 H new ATOM 84 N GLU A 10 -15.858 -9.167 -0.595 1.00 0.00 N ATOM 85 CA GLU A 10 -15.239 -10.188 0.241 1.00 0.00 C ATOM 86 C GLU A 10 -13.730 -9.975 0.333 1.00 0.00 C ATOM 87 O GLU A 10 -13.148 -10.034 1.416 1.00 0.00 O ATOM 88 CB GLU A 10 -15.535 -11.583 -0.314 1.00 0.00 C ATOM 89 CG GLU A 10 -15.089 -11.772 -1.755 1.00 0.00 C ATOM 90 CD GLU A 10 -15.942 -12.778 -2.502 1.00 0.00 C ATOM 91 OE1 GLU A 10 -15.798 -13.990 -2.239 1.00 0.00 O ATOM 92 OE2 GLU A 10 -16.754 -12.353 -3.351 1.00 0.00 O ATOM 0 H GLU A 10 -16.288 -9.524 -1.449 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.662 -10.106 1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.040 -12.326 0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.606 -11.772 -0.246 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.128 -10.813 -2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.050 -12.100 -1.770 1.00 0.00 H new ATOM 99 N LYS A 11 -13.103 -9.729 -0.813 1.00 0.00 N ATOM 100 CA LYS A 11 -11.663 -9.507 -0.864 1.00 0.00 C ATOM 101 C LYS A 11 -11.255 -8.365 0.061 1.00 0.00 C ATOM 102 O LYS A 11 -12.104 -7.630 0.567 1.00 0.00 O ATOM 103 CB LYS A 11 -11.225 -9.197 -2.298 1.00 0.00 C ATOM 104 CG LYS A 11 -11.611 -7.804 -2.764 1.00 0.00 C ATOM 105 CD LYS A 11 -13.039 -7.765 -3.282 1.00 0.00 C ATOM 106 CE LYS A 11 -13.326 -6.473 -4.031 1.00 0.00 C ATOM 107 NZ LYS A 11 -12.726 -6.476 -5.394 1.00 0.00 N ATOM 0 H LYS A 11 -13.570 -9.678 -1.718 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.168 -10.418 -0.528 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.143 -9.309 -2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.667 -9.932 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.503 -7.100 -1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.929 -7.480 -3.550 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.211 -8.615 -3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.733 -7.864 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.404 -6.330 -4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.933 -5.629 -3.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.028 -5.624 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.689 -6.484 -5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.041 -7.322 -5.910 1.00 0.00 H new ATOM 121 N SER A 12 -9.952 -8.220 0.276 1.00 0.00 N ATOM 122 CA SER A 12 -9.432 -7.168 1.142 1.00 0.00 C ATOM 123 C SER A 12 -7.973 -6.865 0.813 1.00 0.00 C ATOM 124 O SER A 12 -7.091 -7.698 1.025 1.00 0.00 O ATOM 125 CB SER A 12 -9.561 -7.578 2.611 1.00 0.00 C ATOM 126 OG SER A 12 -8.847 -8.774 2.871 1.00 0.00 O ATOM 0 H SER A 12 -9.236 -8.818 -0.138 1.00 0.00 H new ATOM 0 HA SER A 12 -10.020 -6.266 0.970 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.183 -6.779 3.249 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.613 -7.717 2.862 1.00 0.00 H new ATOM 0 HG SER A 12 -8.022 -8.784 2.342 1.00 0.00 H new ATOM 132 N HIS A 13 -7.727 -5.667 0.293 1.00 0.00 N ATOM 133 CA HIS A 13 -6.376 -5.252 -0.065 1.00 0.00 C ATOM 134 C HIS A 13 -5.429 -5.400 1.122 1.00 0.00 C ATOM 135 O HIS A 13 -5.757 -5.014 2.244 1.00 0.00 O ATOM 136 CB HIS A 13 -6.377 -3.803 -0.553 1.00 0.00 C ATOM 137 CG HIS A 13 -7.469 -3.501 -1.533 1.00 0.00 C ATOM 138 ND1 HIS A 13 -7.368 -3.775 -2.880 1.00 0.00 N ATOM 139 CD2 HIS A 13 -8.691 -2.948 -1.353 1.00 0.00 C ATOM 140 CE1 HIS A 13 -8.480 -3.402 -3.488 1.00 0.00 C ATOM 141 NE2 HIS A 13 -9.300 -2.897 -2.583 1.00 0.00 N ATOM 0 H HIS A 13 -8.446 -4.967 0.110 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.026 -5.899 -0.870 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.477 -3.139 0.306 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.415 -3.583 -1.015 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.109 -2.610 -0.417 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.684 -3.494 -4.545 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.233 -2.529 -2.768 1.00 0.00 H new ATOM 149 N THR A 14 -4.252 -5.963 0.867 1.00 0.00 N ATOM 150 CA THR A 14 -3.258 -6.165 1.914 1.00 0.00 C ATOM 151 C THR A 14 -1.929 -5.517 1.543 1.00 0.00 C ATOM 152 O THR A 14 -1.494 -5.584 0.393 1.00 0.00 O ATOM 153 CB THR A 14 -3.027 -7.663 2.188 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.241 -8.270 2.645 1.00 0.00 O ATOM 155 CG2 THR A 14 -1.933 -7.861 3.227 1.00 0.00 C ATOM 0 H THR A 14 -3.964 -6.287 -0.056 1.00 0.00 H new ATOM 0 HA THR A 14 -3.649 -5.694 2.816 1.00 0.00 H new ATOM 0 HB THR A 14 -2.712 -8.136 1.258 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.086 -9.223 2.816 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.788 -8.927 3.404 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.003 -7.423 2.864 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.223 -7.375 4.158 1.00 0.00 H new ATOM 163 N CYS A 15 -1.288 -4.890 2.524 1.00 0.00 N ATOM 164 CA CYS A 15 -0.007 -4.230 2.301 1.00 0.00 C ATOM 165 C CYS A 15 1.133 -5.244 2.289 1.00 0.00 C ATOM 166 O CYS A 15 1.462 -5.836 3.317 1.00 0.00 O ATOM 167 CB CYS A 15 0.242 -3.178 3.383 1.00 0.00 C ATOM 168 SG CYS A 15 1.738 -2.173 3.112 1.00 0.00 S ATOM 0 H CYS A 15 -1.635 -4.825 3.481 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.043 -3.740 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.622 -2.516 3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.322 -3.677 4.349 1.00 0.00 H new ATOM 173 N ASP A 16 1.732 -5.438 1.119 1.00 0.00 N ATOM 174 CA ASP A 16 2.836 -6.380 0.973 1.00 0.00 C ATOM 175 C ASP A 16 4.081 -5.873 1.695 1.00 0.00 C ATOM 176 O ASP A 16 5.026 -6.627 1.925 1.00 0.00 O ATOM 177 CB ASP A 16 3.147 -6.608 -0.507 1.00 0.00 C ATOM 178 CG ASP A 16 2.031 -7.338 -1.227 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.855 -7.147 -0.849 1.00 0.00 O ATOM 180 OD2 ASP A 16 2.332 -8.099 -2.170 1.00 0.00 O ATOM 0 H ASP A 16 1.472 -4.956 0.259 1.00 0.00 H new ATOM 0 HA ASP A 16 2.536 -7.326 1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.320 -5.647 -0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.070 -7.181 -0.597 1.00 0.00 H new ATOM 185 N GLU A 17 4.074 -4.591 2.048 1.00 0.00 N ATOM 186 CA GLU A 17 5.204 -3.985 2.742 1.00 0.00 C ATOM 187 C GLU A 17 5.282 -4.474 4.185 1.00 0.00 C ATOM 188 O GLU A 17 6.356 -4.822 4.678 1.00 0.00 O ATOM 189 CB GLU A 17 5.088 -2.459 2.714 1.00 0.00 C ATOM 190 CG GLU A 17 4.738 -1.900 1.346 1.00 0.00 C ATOM 191 CD GLU A 17 5.959 -1.688 0.472 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.489 -2.685 -0.061 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.385 -0.523 0.322 1.00 0.00 O ATOM 0 H GLU A 17 3.299 -3.953 1.865 1.00 0.00 H new ATOM 0 HA GLU A 17 6.117 -4.283 2.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.327 -2.148 3.430 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.032 -2.025 3.044 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.051 -2.581 0.844 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.214 -0.952 1.468 1.00 0.00 H new ATOM 200 N CYS A 18 4.137 -4.497 4.859 1.00 0.00 N ATOM 201 CA CYS A 18 4.074 -4.942 6.246 1.00 0.00 C ATOM 202 C CYS A 18 3.097 -6.104 6.401 1.00 0.00 C ATOM 203 O CYS A 18 3.377 -7.075 7.101 1.00 0.00 O ATOM 204 CB CYS A 18 3.655 -3.785 7.156 1.00 0.00 C ATOM 205 SG CYS A 18 2.021 -3.083 6.763 1.00 0.00 S ATOM 0 H CYS A 18 3.240 -4.212 4.467 1.00 0.00 H new ATOM 0 HA CYS A 18 5.067 -5.284 6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.650 -4.133 8.189 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.403 -2.995 7.089 1.00 0.00 H new ATOM 210 N GLY A 19 1.948 -5.996 5.740 1.00 0.00 N ATOM 211 CA GLY A 19 0.947 -7.044 5.817 1.00 0.00 C ATOM 212 C GLY A 19 -0.354 -6.559 6.425 1.00 0.00 C ATOM 213 O GLY A 19 -1.159 -7.358 6.905 1.00 0.00 O ATOM 0 H GLY A 19 1.693 -5.202 5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.755 -7.433 4.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.336 -7.871 6.411 1.00 0.00 H new ATOM 217 N LYS A 20 -0.561 -5.247 6.408 1.00 0.00 N ATOM 218 CA LYS A 20 -1.773 -4.656 6.962 1.00 0.00 C ATOM 219 C LYS A 20 -2.981 -4.963 6.082 1.00 0.00 C ATOM 220 O LYS A 20 -2.850 -5.587 5.030 1.00 0.00 O ATOM 221 CB LYS A 20 -1.606 -3.141 7.107 1.00 0.00 C ATOM 222 CG LYS A 20 -0.949 -2.724 8.411 1.00 0.00 C ATOM 223 CD LYS A 20 -1.958 -2.651 9.546 1.00 0.00 C ATOM 224 CE LYS A 20 -1.275 -2.713 10.903 1.00 0.00 C ATOM 225 NZ LYS A 20 -2.135 -2.155 11.983 1.00 0.00 N ATOM 0 H LYS A 20 0.096 -4.572 6.016 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.943 -5.093 7.946 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.010 -2.768 6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.585 -2.667 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.163 -3.435 8.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.472 -1.752 8.284 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.530 -1.726 9.467 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.668 -3.473 9.457 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.024 -3.748 11.136 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.337 -2.159 10.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.634 -2.215 12.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.353 -1.160 11.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.019 -2.699 12.039 1.00 0.00 H new ATOM 239 N ASN A 21 -4.154 -4.519 6.519 1.00 0.00 N ATOM 240 CA ASN A 21 -5.385 -4.746 5.770 1.00 0.00 C ATOM 241 C ASN A 21 -6.163 -3.445 5.594 1.00 0.00 C ATOM 242 O ASN A 21 -6.238 -2.626 6.510 1.00 0.00 O ATOM 243 CB ASN A 21 -6.257 -5.782 6.482 1.00 0.00 C ATOM 244 CG ASN A 21 -7.306 -6.382 5.566 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.506 -6.237 5.800 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.857 -7.061 4.517 1.00 0.00 N ATOM 0 H ASN A 21 -4.279 -4.000 7.388 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.116 -5.124 4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.624 -6.577 6.875 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.748 -5.315 7.335 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.516 -7.488 3.866 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.853 -7.156 4.362 1.00 0.00 H new ATOM 253 N PHE A 22 -6.740 -3.262 4.411 1.00 0.00 N ATOM 254 CA PHE A 22 -7.512 -2.061 4.115 1.00 0.00 C ATOM 255 C PHE A 22 -8.692 -2.384 3.203 1.00 0.00 C ATOM 256 O PHE A 22 -8.510 -2.741 2.038 1.00 0.00 O ATOM 257 CB PHE A 22 -6.620 -1.005 3.459 1.00 0.00 C ATOM 258 CG PHE A 22 -5.351 -0.738 4.216 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.213 -1.492 3.977 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.295 0.268 5.168 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.045 -1.248 4.673 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.129 0.517 5.867 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.002 -0.242 5.619 1.00 0.00 C ATOM 0 H PHE A 22 -6.688 -3.930 3.642 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.899 -1.667 5.055 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.370 -1.329 2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.180 -0.075 3.366 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.240 -2.279 3.238 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.173 0.865 5.366 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.165 -1.844 4.478 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.099 1.304 6.606 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.089 -0.050 6.163 1.00 0.00 H new ATOM 273 N CYS A 23 -9.899 -2.258 3.741 1.00 0.00 N ATOM 274 CA CYS A 23 -11.110 -2.537 2.977 1.00 0.00 C ATOM 275 C CYS A 23 -11.047 -1.885 1.599 1.00 0.00 C ATOM 276 O CYS A 23 -11.354 -2.517 0.588 1.00 0.00 O ATOM 277 CB CYS A 23 -12.342 -2.040 3.734 1.00 0.00 C ATOM 278 SG CYS A 23 -12.839 -3.098 5.113 1.00 0.00 S ATOM 0 H CYS A 23 -10.066 -1.964 4.703 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.185 -3.616 2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.142 -1.038 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.175 -1.957 3.036 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.888 -2.593 5.691 1.00 0.00 H new ATOM 284 N TYR A 24 -10.648 -0.619 1.568 1.00 0.00 N ATOM 285 CA TYR A 24 -10.548 0.120 0.315 1.00 0.00 C ATOM 286 C TYR A 24 -9.089 0.364 -0.058 1.00 0.00 C ATOM 287 O TYR A 24 -8.290 0.803 0.769 1.00 0.00 O ATOM 288 CB TYR A 24 -11.288 1.455 0.426 1.00 0.00 C ATOM 289 CG TYR A 24 -11.313 2.019 1.829 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.198 1.529 2.781 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.449 3.042 2.202 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.224 2.042 4.063 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.468 3.560 3.483 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.357 3.057 4.409 1.00 0.00 C ATOM 295 OH TYR A 24 -11.379 3.570 5.686 1.00 0.00 O ATOM 0 H TYR A 24 -10.388 -0.083 2.396 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.009 -0.480 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.816 2.179 -0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.313 1.323 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.877 0.733 2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.752 3.438 1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.920 1.650 4.791 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.790 4.355 3.757 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.706 4.277 5.766 1.00 0.00 H new ATOM 305 N ILE A 25 -8.751 0.078 -1.311 1.00 0.00 N ATOM 306 CA ILE A 25 -7.389 0.267 -1.796 1.00 0.00 C ATOM 307 C ILE A 25 -6.880 1.668 -1.472 1.00 0.00 C ATOM 308 O ILE A 25 -5.708 1.853 -1.144 1.00 0.00 O ATOM 309 CB ILE A 25 -7.297 0.039 -3.316 1.00 0.00 C ATOM 310 CG1 ILE A 25 -5.839 -0.160 -3.736 1.00 0.00 C ATOM 311 CG2 ILE A 25 -7.915 1.209 -4.067 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.283 -1.517 -3.366 1.00 0.00 C ATOM 0 H ILE A 25 -9.401 -0.285 -2.008 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.767 -0.470 -1.288 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.855 -0.863 -3.567 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.759 -0.025 -4.815 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.227 0.613 -3.272 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.842 1.032 -5.140 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.964 1.308 -3.786 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.383 2.126 -3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.246 -1.587 -3.694 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.331 -1.647 -2.285 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.871 -2.296 -3.852 1.00 0.00 H new ATOM 324 N SER A 26 -7.770 2.651 -1.564 1.00 0.00 N ATOM 325 CA SER A 26 -7.410 4.036 -1.282 1.00 0.00 C ATOM 326 C SER A 26 -6.711 4.152 0.069 1.00 0.00 C ATOM 327 O SER A 26 -5.718 4.865 0.207 1.00 0.00 O ATOM 328 CB SER A 26 -8.657 4.923 -1.302 1.00 0.00 C ATOM 329 OG SER A 26 -9.227 5.029 -0.009 1.00 0.00 O ATOM 0 H SER A 26 -8.745 2.514 -1.831 1.00 0.00 H new ATOM 0 HA SER A 26 -6.721 4.372 -2.057 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.396 5.915 -1.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.391 4.509 -1.994 1.00 0.00 H new ATOM 0 HG SER A 26 -10.021 5.602 -0.048 1.00 0.00 H new ATOM 335 N ALA A 27 -7.238 3.444 1.063 1.00 0.00 N ATOM 336 CA ALA A 27 -6.664 3.465 2.403 1.00 0.00 C ATOM 337 C ALA A 27 -5.233 2.938 2.396 1.00 0.00 C ATOM 338 O ALA A 27 -4.324 3.573 2.932 1.00 0.00 O ATOM 339 CB ALA A 27 -7.524 2.650 3.358 1.00 0.00 C ATOM 0 H ALA A 27 -8.061 2.849 0.966 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.640 4.500 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.084 2.674 4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.528 3.073 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.577 1.618 3.010 1.00 0.00 H new ATOM 345 N LEU A 28 -5.040 1.774 1.786 1.00 0.00 N ATOM 346 CA LEU A 28 -3.718 1.160 1.710 1.00 0.00 C ATOM 347 C LEU A 28 -2.689 2.150 1.174 1.00 0.00 C ATOM 348 O LEU A 28 -1.602 2.294 1.733 1.00 0.00 O ATOM 349 CB LEU A 28 -3.761 -0.082 0.818 1.00 0.00 C ATOM 350 CG LEU A 28 -2.433 -0.504 0.190 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.522 -1.127 1.237 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.670 -1.472 -0.959 1.00 0.00 C ATOM 0 H LEU A 28 -5.781 1.236 1.337 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.422 0.866 2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.142 -0.915 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.479 0.095 0.017 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.942 0.384 -0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.581 -1.421 0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.325 -0.401 2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.006 -2.005 1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.713 -1.762 -1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.183 -2.359 -0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.284 -0.990 -1.720 1.00 0.00 H new ATOM 364 N ARG A 29 -3.040 2.831 0.087 1.00 0.00 N ATOM 365 CA ARG A 29 -2.147 3.807 -0.524 1.00 0.00 C ATOM 366 C ARG A 29 -1.731 4.872 0.488 1.00 0.00 C ATOM 367 O ARG A 29 -0.564 5.258 0.553 1.00 0.00 O ATOM 368 CB ARG A 29 -2.824 4.468 -1.726 1.00 0.00 C ATOM 369 CG ARG A 29 -3.390 3.474 -2.727 1.00 0.00 C ATOM 370 CD ARG A 29 -2.285 2.726 -3.456 1.00 0.00 C ATOM 371 NE ARG A 29 -1.339 3.636 -4.097 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.187 3.243 -4.629 1.00 0.00 C ATOM 373 NH1 ARG A 29 0.159 1.964 -4.598 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.621 4.131 -5.195 1.00 0.00 N ATOM 0 H ARG A 29 -3.936 2.724 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.253 3.282 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.629 5.112 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.102 5.110 -2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.033 2.762 -2.210 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.013 4.000 -3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.753 2.088 -2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.725 2.072 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.576 4.627 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.460 1.279 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.044 1.665 -5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.358 5.116 -5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.505 3.828 -5.603 1.00 0.00 H new ATOM 388 N ILE A 30 -2.695 5.342 1.273 1.00 0.00 N ATOM 389 CA ILE A 30 -2.429 6.361 2.281 1.00 0.00 C ATOM 390 C ILE A 30 -1.486 5.835 3.359 1.00 0.00 C ATOM 391 O ILE A 30 -0.617 6.559 3.845 1.00 0.00 O ATOM 392 CB ILE A 30 -3.729 6.849 2.945 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.659 7.470 1.901 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.418 7.850 4.048 1.00 0.00 C ATOM 395 CD1 ILE A 30 -6.102 7.552 2.349 1.00 0.00 C ATOM 0 H ILE A 30 -3.666 5.034 1.230 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.958 7.198 1.767 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.235 5.993 3.391 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.304 8.472 1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.605 6.884 0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.348 8.186 4.508 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.790 7.376 4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.893 8.706 3.625 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.703 8.002 1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.474 6.550 2.562 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.169 8.163 3.249 1.00 0.00 H new ATOM 407 N HIS A 31 -1.664 4.570 3.727 1.00 0.00 N ATOM 408 CA HIS A 31 -0.828 3.946 4.746 1.00 0.00 C ATOM 409 C HIS A 31 0.583 3.702 4.217 1.00 0.00 C ATOM 410 O HIS A 31 1.567 3.933 4.919 1.00 0.00 O ATOM 411 CB HIS A 31 -1.447 2.626 5.205 1.00 0.00 C ATOM 412 CG HIS A 31 -0.443 1.638 5.715 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.137 1.730 6.963 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.082 0.532 5.138 1.00 0.00 C ATOM 415 CE1 HIS A 31 0.977 0.725 7.130 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.962 -0.018 6.038 1.00 0.00 N ATOM 0 H HIS A 31 -2.379 3.958 3.335 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.766 4.626 5.596 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.175 2.829 5.990 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.992 2.181 4.372 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.053 2.460 7.649 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.148 0.153 4.153 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.575 0.542 8.010 1.00 0.00 H new ATOM 424 N GLN A 32 0.672 3.236 2.976 1.00 0.00 N ATOM 425 CA GLN A 32 1.962 2.960 2.354 1.00 0.00 C ATOM 426 C GLN A 32 2.909 4.144 2.519 1.00 0.00 C ATOM 427 O GLN A 32 4.128 3.992 2.435 1.00 0.00 O ATOM 428 CB GLN A 32 1.779 2.641 0.870 1.00 0.00 C ATOM 429 CG GLN A 32 1.256 1.237 0.609 1.00 0.00 C ATOM 430 CD GLN A 32 1.476 0.788 -0.822 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.782 1.427 -1.757 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.262 -0.122 -1.085 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.133 3.042 2.381 1.00 0.00 H new ATOM 0 HA GLN A 32 2.400 2.095 2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.089 3.364 0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.734 2.765 0.360 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.749 0.538 1.285 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.191 1.202 0.837 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.775 -0.586 -0.335 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.401 -0.412 -2.053 1.00 0.00 H new ATOM 441 N ARG A 33 2.341 5.322 2.754 1.00 0.00 N ATOM 442 CA ARG A 33 3.135 6.532 2.929 1.00 0.00 C ATOM 443 C ARG A 33 4.177 6.344 4.028 1.00 0.00 C ATOM 444 O ARG A 33 5.183 7.053 4.072 1.00 0.00 O ATOM 445 CB ARG A 33 2.230 7.718 3.266 1.00 0.00 C ATOM 446 CG ARG A 33 1.288 8.105 2.138 1.00 0.00 C ATOM 447 CD ARG A 33 0.372 9.249 2.546 1.00 0.00 C ATOM 448 NE ARG A 33 -0.014 10.074 1.404 1.00 0.00 N ATOM 449 CZ ARG A 33 -1.023 10.937 1.429 1.00 0.00 C ATOM 450 NH1 ARG A 33 -1.744 11.087 2.531 1.00 0.00 N ATOM 451 NH2 ARG A 33 -1.313 11.652 0.349 1.00 0.00 N ATOM 0 H ARG A 33 1.334 5.464 2.828 1.00 0.00 H new ATOM 0 HA ARG A 33 3.653 6.735 1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.643 7.476 4.152 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.851 8.577 3.520 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.868 8.396 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.688 7.241 1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.522 8.846 3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.875 9.869 3.288 1.00 0.00 H new ATOM 0 HE ARG A 33 0.521 9.982 0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.524 10.539 3.363 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.518 11.751 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.761 11.539 -0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.088 12.315 0.369 1.00 0.00 H new ATOM 465 N VAL A 34 3.929 5.385 4.914 1.00 0.00 N ATOM 466 CA VAL A 34 4.845 5.104 6.013 1.00 0.00 C ATOM 467 C VAL A 34 6.049 4.302 5.533 1.00 0.00 C ATOM 468 O VAL A 34 7.108 4.315 6.161 1.00 0.00 O ATOM 469 CB VAL A 34 4.143 4.329 7.144 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.874 5.047 7.577 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.836 2.906 6.703 1.00 0.00 C ATOM 0 H VAL A 34 3.101 4.789 4.892 1.00 0.00 H new ATOM 0 HA VAL A 34 5.183 6.066 6.398 1.00 0.00 H new ATOM 0 HB VAL A 34 4.815 4.283 8.001 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.392 4.484 8.377 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.125 6.045 7.936 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.194 5.127 6.729 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.340 2.373 7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.183 2.928 5.831 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.765 2.396 6.448 1.00 0.00 H new ATOM 481 N HIS A 35 5.880 3.603 4.415 1.00 0.00 N ATOM 482 CA HIS A 35 6.954 2.795 3.849 1.00 0.00 C ATOM 483 C HIS A 35 7.819 3.625 2.905 1.00 0.00 C ATOM 484 O HIS A 35 8.565 3.081 2.091 1.00 0.00 O ATOM 485 CB HIS A 35 6.377 1.591 3.104 1.00 0.00 C ATOM 486 CG HIS A 35 5.737 0.580 4.005 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.458 -0.349 4.725 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.435 0.357 4.302 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.627 -1.101 5.425 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.394 -0.693 5.186 1.00 0.00 N ATOM 0 H HIS A 35 5.010 3.580 3.883 1.00 0.00 H new ATOM 0 HA HIS A 35 7.579 2.440 4.669 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.639 1.940 2.382 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.174 1.108 2.538 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.474 -0.441 4.718 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.587 0.903 3.916 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.908 -1.911 6.081 1.00 0.00 H new ATOM 498 N MET A 36 7.712 4.945 3.019 1.00 0.00 N ATOM 499 CA MET A 36 8.485 5.850 2.175 1.00 0.00 C ATOM 500 C MET A 36 9.621 6.492 2.965 1.00 0.00 C ATOM 501 O MET A 36 9.669 6.397 4.191 1.00 0.00 O ATOM 502 CB MET A 36 7.579 6.934 1.589 1.00 0.00 C ATOM 503 CG MET A 36 6.449 6.384 0.733 1.00 0.00 C ATOM 504 SD MET A 36 5.781 7.612 -0.406 1.00 0.00 S ATOM 505 CE MET A 36 5.318 8.914 0.732 1.00 0.00 C ATOM 0 H MET A 36 7.098 5.412 3.687 1.00 0.00 H new ATOM 0 HA MET A 36 8.916 5.268 1.360 1.00 0.00 H new ATOM 0 HB2 MET A 36 7.154 7.521 2.404 1.00 0.00 H new ATOM 0 HB3 MET A 36 8.182 7.614 0.987 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.812 5.527 0.166 1.00 0.00 H new ATOM 0 HG3 MET A 36 5.650 6.022 1.381 1.00 0.00 H new ATOM 0 HE1 MET A 36 4.403 9.393 0.384 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.152 8.490 1.722 1.00 0.00 H new ATOM 0 HE3 MET A 36 6.117 9.653 0.784 1.00 0.00 H new ATOM 515 N GLY A 37 10.535 7.146 2.254 1.00 0.00 N ATOM 516 CA GLY A 37 11.658 7.794 2.906 1.00 0.00 C ATOM 517 C GLY A 37 12.223 8.937 2.087 1.00 0.00 C ATOM 518 O GLY A 37 12.607 9.970 2.634 1.00 0.00 O ATOM 0 H GLY A 37 10.518 7.238 1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.342 8.170 3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.442 7.059 3.088 1.00 0.00 H new ATOM 522 N GLU A 38 12.276 8.751 0.772 1.00 0.00 N ATOM 523 CA GLU A 38 12.802 9.775 -0.123 1.00 0.00 C ATOM 524 C GLU A 38 11.811 10.078 -1.244 1.00 0.00 C ATOM 525 O GLU A 38 11.500 11.238 -1.517 1.00 0.00 O ATOM 526 CB GLU A 38 14.139 9.328 -0.717 1.00 0.00 C ATOM 527 CG GLU A 38 15.043 10.481 -1.118 1.00 0.00 C ATOM 528 CD GLU A 38 14.402 11.395 -2.144 1.00 0.00 C ATOM 529 OE1 GLU A 38 14.274 10.978 -3.314 1.00 0.00 O ATOM 530 OE2 GLU A 38 14.027 12.528 -1.776 1.00 0.00 O ATOM 0 H GLU A 38 11.961 7.902 0.303 1.00 0.00 H new ATOM 0 HA GLU A 38 12.957 10.684 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.660 8.705 0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.949 8.706 -1.591 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.301 11.061 -0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.974 10.084 -1.522 1.00 0.00 H new ATOM 537 N LYS A 39 11.320 9.027 -1.892 1.00 0.00 N ATOM 538 CA LYS A 39 10.364 9.178 -2.983 1.00 0.00 C ATOM 539 C LYS A 39 9.027 9.698 -2.466 1.00 0.00 C ATOM 540 O LYS A 39 8.460 9.150 -1.521 1.00 0.00 O ATOM 541 CB LYS A 39 10.161 7.841 -3.699 1.00 0.00 C ATOM 542 CG LYS A 39 11.154 7.596 -4.823 1.00 0.00 C ATOM 543 CD LYS A 39 12.515 7.187 -4.285 1.00 0.00 C ATOM 544 CE LYS A 39 13.314 6.413 -5.322 1.00 0.00 C ATOM 545 NZ LYS A 39 13.795 7.293 -6.423 1.00 0.00 N ATOM 0 H LYS A 39 11.569 8.061 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 39 10.768 9.904 -3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.241 7.033 -2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.150 7.805 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.773 6.816 -5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.256 8.500 -5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.071 8.075 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.386 6.575 -3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.167 5.935 -4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.695 5.617 -5.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.335 6.727 -7.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.980 7.730 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.406 8.037 -6.031 1.00 0.00 H new ATOM 559 N CYS A 40 8.527 10.757 -3.094 1.00 0.00 N ATOM 560 CA CYS A 40 7.255 11.351 -2.698 1.00 0.00 C ATOM 561 C CYS A 40 6.806 12.400 -3.709 1.00 0.00 C ATOM 562 O CYS A 40 7.623 13.152 -4.243 1.00 0.00 O ATOM 563 CB CYS A 40 7.373 11.982 -1.309 1.00 0.00 C ATOM 564 SG CYS A 40 5.784 12.335 -0.522 1.00 0.00 S ATOM 0 H CYS A 40 8.983 11.222 -3.879 1.00 0.00 H new ATOM 0 HA CYS A 40 6.507 10.559 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.945 11.314 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 40 7.940 12.909 -1.390 1.00 0.00 H new ATOM 0 HG CYS A 40 5.987 12.864 0.648 1.00 0.00 H new ATOM 570 N SER A 41 5.504 12.444 -3.970 1.00 0.00 N ATOM 571 CA SER A 41 4.947 13.398 -4.923 1.00 0.00 C ATOM 572 C SER A 41 4.615 14.720 -4.237 1.00 0.00 C ATOM 573 O SER A 41 3.712 14.791 -3.405 1.00 0.00 O ATOM 574 CB SER A 41 3.691 12.821 -5.578 1.00 0.00 C ATOM 575 OG SER A 41 3.143 13.729 -6.519 1.00 0.00 O ATOM 0 H SER A 41 4.815 11.831 -3.535 1.00 0.00 H new ATOM 0 HA SER A 41 5.696 13.586 -5.692 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.935 11.881 -6.074 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.949 12.594 -4.812 1.00 0.00 H new ATOM 0 HG SER A 41 2.342 13.336 -6.925 1.00 0.00 H new ATOM 581 N GLY A 42 5.354 15.766 -4.594 1.00 0.00 N ATOM 582 CA GLY A 42 5.125 17.072 -4.004 1.00 0.00 C ATOM 583 C GLY A 42 5.003 17.013 -2.495 1.00 0.00 C ATOM 584 O GLY A 42 3.939 17.262 -1.926 1.00 0.00 O ATOM 0 H GLY A 42 6.107 15.732 -5.281 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.945 17.738 -4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.215 17.502 -4.422 1.00 0.00 H new ATOM 588 N PRO A 43 6.112 16.676 -1.820 1.00 0.00 N ATOM 589 CA PRO A 43 6.150 16.576 -0.358 1.00 0.00 C ATOM 590 C PRO A 43 6.034 17.937 0.319 1.00 0.00 C ATOM 591 O PRO A 43 6.432 18.957 -0.244 1.00 0.00 O ATOM 592 CB PRO A 43 7.521 15.955 -0.080 1.00 0.00 C ATOM 593 CG PRO A 43 8.352 16.331 -1.258 1.00 0.00 C ATOM 594 CD PRO A 43 7.415 16.367 -2.433 1.00 0.00 C ATOM 0 HA PRO A 43 5.316 15.993 0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.949 16.339 0.846 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.451 14.872 0.026 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.826 17.301 -1.107 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.151 15.607 -1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.708 17.126 -3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.395 15.413 -2.961 1.00 0.00 H new ATOM 602 N SER A 44 5.487 17.946 1.531 1.00 0.00 N ATOM 603 CA SER A 44 5.316 19.183 2.283 1.00 0.00 C ATOM 604 C SER A 44 5.554 18.950 3.772 1.00 0.00 C ATOM 605 O SER A 44 5.208 17.899 4.311 1.00 0.00 O ATOM 606 CB SER A 44 3.912 19.749 2.062 1.00 0.00 C ATOM 607 OG SER A 44 2.920 18.842 2.509 1.00 0.00 O ATOM 0 H SER A 44 5.155 17.110 2.013 1.00 0.00 H new ATOM 0 HA SER A 44 6.051 19.903 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.810 20.695 2.594 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.765 19.961 1.003 1.00 0.00 H new ATOM 0 HG SER A 44 2.032 19.228 2.358 1.00 0.00 H new ATOM 613 N SER A 45 6.147 19.940 4.432 1.00 0.00 N ATOM 614 CA SER A 45 6.436 19.843 5.858 1.00 0.00 C ATOM 615 C SER A 45 5.349 20.529 6.680 1.00 0.00 C ATOM 616 O SER A 45 5.129 21.733 6.557 1.00 0.00 O ATOM 617 CB SER A 45 7.797 20.468 6.168 1.00 0.00 C ATOM 618 OG SER A 45 7.756 21.877 6.023 1.00 0.00 O ATOM 0 H SER A 45 6.437 20.818 4.002 1.00 0.00 H new ATOM 0 HA SER A 45 6.460 18.787 6.128 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.095 20.212 7.185 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.552 20.052 5.501 1.00 0.00 H new ATOM 0 HG SER A 45 6.823 22.174 5.976 1.00 0.00 H new ATOM 624 N GLY A 46 4.672 19.752 7.520 1.00 0.00 N ATOM 625 CA GLY A 46 3.616 20.301 8.351 1.00 0.00 C ATOM 626 C GLY A 46 2.571 19.267 8.719 1.00 0.00 C ATOM 627 O GLY A 46 2.190 18.469 7.864 1.00 0.00 O ATOM 0 H GLY A 46 4.836 18.752 7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.051 20.713 9.261 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.136 21.127 7.825 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.390 -1.307 5.235 1.00 0.00 ZN