USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=16 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 25 HIS : no HE2:sc= 0.534 K(o=0.27,f=-2.3!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.262 USER MOD Set 2.1: A 5 SER OG : rot 13:sc= 1.04 USER MOD Set 2.2: A 8 THR OG1 : rot 42:sc= 0.411 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 65:sc= 0.736 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.12 (180deg=-0.639) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.26) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.252 X(o=-0.25,f=0) USER MOD Single : A 32 GLN : amide:sc= -3.1 K(o=-3.1,f=-5!) USER MOD Single : A 36 SER OG : rot 48:sc= 0.879 USER MOD Single : A 39 LYS NZ :NH3+ 144:sc= -1.33 (180deg=-3.19!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.199 -27.739 -0.826 1.00 0.00 N ATOM 2 CA GLY A 1 -6.120 -29.033 -0.174 1.00 0.00 C ATOM 3 C GLY A 1 -6.438 -28.958 1.306 1.00 0.00 C ATOM 4 O GLY A 1 -5.652 -29.407 2.140 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.973 -27.845 -1.836 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.161 -27.357 -0.725 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.519 -27.086 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.813 -29.722 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.119 -29.443 -0.307 1.00 0.00 H new ATOM 8 N SER A 2 -7.593 -28.387 1.633 1.00 0.00 N ATOM 9 CA SER A 2 -8.010 -28.249 3.023 1.00 0.00 C ATOM 10 C SER A 2 -6.811 -27.975 3.926 1.00 0.00 C ATOM 11 O SER A 2 -6.702 -28.534 5.018 1.00 0.00 O ATOM 12 CB SER A 2 -8.735 -29.513 3.488 1.00 0.00 C ATOM 13 OG SER A 2 -7.814 -30.545 3.795 1.00 0.00 O ATOM 0 H SER A 2 -8.256 -28.013 0.954 1.00 0.00 H new ATOM 0 HA SER A 2 -8.693 -27.402 3.089 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.339 -29.287 4.367 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.419 -29.851 2.709 1.00 0.00 H new ATOM 0 HG SER A 2 -7.271 -30.280 4.566 1.00 0.00 H new ATOM 19 N SER A 3 -5.914 -27.111 3.462 1.00 0.00 N ATOM 20 CA SER A 3 -4.720 -26.765 4.224 1.00 0.00 C ATOM 21 C SER A 3 -5.073 -26.461 5.677 1.00 0.00 C ATOM 22 O SER A 3 -4.445 -26.976 6.601 1.00 0.00 O ATOM 23 CB SER A 3 -4.019 -25.560 3.595 1.00 0.00 C ATOM 24 OG SER A 3 -3.632 -25.835 2.260 1.00 0.00 O ATOM 0 H SER A 3 -5.992 -26.638 2.562 1.00 0.00 H new ATOM 0 HA SER A 3 -4.045 -27.620 4.203 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.685 -24.697 3.614 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.141 -25.297 4.185 1.00 0.00 H new ATOM 0 HG SER A 3 -3.188 -25.049 1.880 1.00 0.00 H new ATOM 30 N GLY A 4 -6.083 -25.618 5.871 1.00 0.00 N ATOM 31 CA GLY A 4 -6.503 -25.259 7.212 1.00 0.00 C ATOM 32 C GLY A 4 -5.697 -24.109 7.783 1.00 0.00 C ATOM 33 O GLY A 4 -4.819 -24.313 8.622 1.00 0.00 O ATOM 0 H GLY A 4 -6.618 -25.177 5.122 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.559 -24.988 7.198 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.405 -26.127 7.865 1.00 0.00 H new ATOM 37 N SER A 5 -5.994 -22.896 7.328 1.00 0.00 N ATOM 38 CA SER A 5 -5.287 -21.710 7.795 1.00 0.00 C ATOM 39 C SER A 5 -6.235 -20.764 8.526 1.00 0.00 C ATOM 40 O SER A 5 -7.103 -20.142 7.913 1.00 0.00 O ATOM 41 CB SER A 5 -4.632 -20.984 6.618 1.00 0.00 C ATOM 42 OG SER A 5 -5.607 -20.379 5.786 1.00 0.00 O ATOM 0 H SER A 5 -6.720 -22.709 6.636 1.00 0.00 H new ATOM 0 HA SER A 5 -4.513 -22.031 8.492 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.946 -20.224 6.992 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.039 -21.690 6.036 1.00 0.00 H new ATOM 0 HG SER A 5 -6.472 -20.372 6.247 1.00 0.00 H new ATOM 48 N SER A 6 -6.063 -20.662 9.840 1.00 0.00 N ATOM 49 CA SER A 6 -6.905 -19.796 10.656 1.00 0.00 C ATOM 50 C SER A 6 -6.174 -18.504 11.009 1.00 0.00 C ATOM 51 O SER A 6 -5.092 -18.530 11.594 1.00 0.00 O ATOM 52 CB SER A 6 -7.330 -20.521 11.935 1.00 0.00 C ATOM 53 OG SER A 6 -8.052 -21.703 11.635 1.00 0.00 O ATOM 0 H SER A 6 -5.348 -21.169 10.362 1.00 0.00 H new ATOM 0 HA SER A 6 -7.794 -19.544 10.077 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.448 -20.770 12.526 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.946 -19.860 12.544 1.00 0.00 H new ATOM 0 HG SER A 6 -8.311 -22.149 12.469 1.00 0.00 H new ATOM 59 N GLY A 7 -6.776 -17.374 10.650 1.00 0.00 N ATOM 60 CA GLY A 7 -6.169 -16.087 10.936 1.00 0.00 C ATOM 61 C GLY A 7 -5.876 -15.292 9.680 1.00 0.00 C ATOM 62 O GLY A 7 -6.194 -14.105 9.598 1.00 0.00 O ATOM 0 H GLY A 7 -7.673 -17.327 10.166 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.833 -15.511 11.580 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.243 -16.241 11.489 1.00 0.00 H new ATOM 66 N THR A 8 -5.264 -15.946 8.697 1.00 0.00 N ATOM 67 CA THR A 8 -4.925 -15.292 7.439 1.00 0.00 C ATOM 68 C THR A 8 -6.170 -15.044 6.595 1.00 0.00 C ATOM 69 O THR A 8 -6.724 -15.969 6.002 1.00 0.00 O ATOM 70 CB THR A 8 -3.923 -16.130 6.622 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.399 -17.475 6.495 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.554 -16.132 7.284 1.00 0.00 C ATOM 0 H THR A 8 -4.993 -16.928 8.748 1.00 0.00 H new ATOM 0 HA THR A 8 -4.466 -14.337 7.693 1.00 0.00 H new ATOM 0 HB THR A 8 -3.830 -15.683 5.632 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.362 -17.465 6.316 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.863 -16.730 6.689 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.182 -15.110 7.354 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.634 -16.558 8.284 1.00 0.00 H new ATOM 80 N GLY A 9 -6.605 -13.788 6.544 1.00 0.00 N ATOM 81 CA GLY A 9 -7.782 -13.442 5.769 1.00 0.00 C ATOM 82 C GLY A 9 -7.432 -12.820 4.432 1.00 0.00 C ATOM 83 O GLY A 9 -6.275 -12.842 4.013 1.00 0.00 O ATOM 0 H GLY A 9 -6.163 -13.005 7.025 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.381 -14.338 5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.398 -12.747 6.340 1.00 0.00 H new ATOM 87 N GLU A 10 -8.435 -12.264 3.759 1.00 0.00 N ATOM 88 CA GLU A 10 -8.227 -11.636 2.460 1.00 0.00 C ATOM 89 C GLU A 10 -7.338 -10.402 2.588 1.00 0.00 C ATOM 90 O GLU A 10 -7.577 -9.535 3.428 1.00 0.00 O ATOM 91 CB GLU A 10 -9.569 -11.248 1.835 1.00 0.00 C ATOM 92 CG GLU A 10 -10.280 -12.405 1.153 1.00 0.00 C ATOM 93 CD GLU A 10 -9.619 -12.809 -0.150 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.543 -13.441 -0.098 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.177 -12.494 -1.222 1.00 0.00 O ATOM 0 H GLU A 10 -9.399 -12.236 4.092 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.728 -12.357 1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.217 -10.841 2.611 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.405 -10.453 1.107 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.301 -13.262 1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.316 -12.127 0.960 1.00 0.00 H new ATOM 102 N LYS A 11 -6.310 -10.331 1.749 1.00 0.00 N ATOM 103 CA LYS A 11 -5.384 -9.205 1.766 1.00 0.00 C ATOM 104 C LYS A 11 -5.190 -8.639 0.363 1.00 0.00 C ATOM 105 O LYS A 11 -4.195 -8.912 -0.309 1.00 0.00 O ATOM 106 CB LYS A 11 -4.035 -9.637 2.345 1.00 0.00 C ATOM 107 CG LYS A 11 -4.071 -9.899 3.841 1.00 0.00 C ATOM 108 CD LYS A 11 -3.053 -10.951 4.247 1.00 0.00 C ATOM 109 CE LYS A 11 -3.002 -11.123 5.758 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.665 -11.592 6.218 1.00 0.00 N ATOM 0 H LYS A 11 -6.097 -11.041 1.048 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.810 -8.425 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.703 -10.541 1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.296 -8.863 2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.872 -8.972 4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.070 -10.227 4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.306 -11.903 3.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.067 -10.667 3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.240 -10.175 6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.764 -11.838 6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.671 -11.697 7.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.449 -12.509 5.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.941 -10.898 5.945 1.00 0.00 H new ATOM 124 N PRO A 12 -6.160 -7.832 -0.090 1.00 0.00 N ATOM 125 CA PRO A 12 -6.116 -7.209 -1.417 1.00 0.00 C ATOM 126 C PRO A 12 -5.040 -6.134 -1.518 1.00 0.00 C ATOM 127 O PRO A 12 -4.637 -5.746 -2.614 1.00 0.00 O ATOM 128 CB PRO A 12 -7.508 -6.588 -1.563 1.00 0.00 C ATOM 129 CG PRO A 12 -7.966 -6.353 -0.165 1.00 0.00 C ATOM 130 CD PRO A 12 -7.374 -7.464 0.657 1.00 0.00 C ATOM 0 HA PRO A 12 -5.871 -7.929 -2.197 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.469 -5.657 -2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.186 -7.256 -2.095 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.633 -5.380 0.196 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.054 -6.360 -0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.139 -7.134 1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.060 -8.306 0.748 1.00 0.00 H new ATOM 138 N TYR A 13 -4.576 -5.658 -0.367 1.00 0.00 N ATOM 139 CA TYR A 13 -3.547 -4.626 -0.327 1.00 0.00 C ATOM 140 C TYR A 13 -2.278 -5.149 0.339 1.00 0.00 C ATOM 141 O TYR A 13 -2.333 -6.017 1.209 1.00 0.00 O ATOM 142 CB TYR A 13 -4.059 -3.395 0.422 1.00 0.00 C ATOM 143 CG TYR A 13 -5.436 -2.949 -0.016 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.604 -2.142 -1.134 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.570 -3.335 0.689 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.860 -1.732 -1.538 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.830 -2.931 0.293 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.970 -2.129 -0.821 1.00 0.00 C ATOM 149 OH TYR A 13 -9.223 -1.724 -1.220 1.00 0.00 O ATOM 0 H TYR A 13 -4.896 -5.970 0.550 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.309 -4.346 -1.353 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.079 -3.612 1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.357 -2.574 0.277 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.737 -1.829 -1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.464 -3.962 1.562 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.972 -1.105 -2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.701 -3.241 0.852 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.895 -2.091 -0.609 1.00 0.00 H new ATOM 159 N GLU A 14 -1.135 -4.612 -0.077 1.00 0.00 N ATOM 160 CA GLU A 14 0.149 -5.024 0.479 1.00 0.00 C ATOM 161 C GLU A 14 1.278 -4.143 -0.049 1.00 0.00 C ATOM 162 O GLU A 14 1.278 -3.745 -1.214 1.00 0.00 O ATOM 163 CB GLU A 14 0.430 -6.489 0.140 1.00 0.00 C ATOM 164 CG GLU A 14 1.630 -7.064 0.873 1.00 0.00 C ATOM 165 CD GLU A 14 1.631 -8.580 0.890 1.00 0.00 C ATOM 166 OE1 GLU A 14 1.041 -9.163 1.824 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.222 -9.184 -0.029 1.00 0.00 O ATOM 0 H GLU A 14 -1.072 -3.892 -0.796 1.00 0.00 H new ATOM 0 HA GLU A 14 0.100 -4.912 1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.451 -7.084 0.380 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.593 -6.580 -0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.545 -6.709 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.637 -6.693 1.898 1.00 0.00 H new ATOM 174 N CYS A 15 2.238 -3.841 0.818 1.00 0.00 N ATOM 175 CA CYS A 15 3.373 -3.006 0.442 1.00 0.00 C ATOM 176 C CYS A 15 4.346 -3.778 -0.445 1.00 0.00 C ATOM 177 O CYS A 15 4.143 -4.960 -0.725 1.00 0.00 O ATOM 178 CB CYS A 15 4.097 -2.500 1.691 1.00 0.00 C ATOM 179 SG CYS A 15 4.948 -0.906 1.463 1.00 0.00 S ATOM 0 H CYS A 15 2.253 -4.162 1.786 1.00 0.00 H new ATOM 0 HA CYS A 15 2.994 -2.153 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.375 -2.401 2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.826 -3.248 2.003 1.00 0.00 H new ATOM 184 N ASP A 16 5.403 -3.103 -0.882 1.00 0.00 N ATOM 185 CA ASP A 16 6.408 -3.725 -1.736 1.00 0.00 C ATOM 186 C ASP A 16 7.767 -3.754 -1.043 1.00 0.00 C ATOM 187 O ASP A 16 8.472 -4.762 -1.079 1.00 0.00 O ATOM 188 CB ASP A 16 6.515 -2.974 -3.065 1.00 0.00 C ATOM 189 CG ASP A 16 5.167 -2.780 -3.730 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.490 -1.777 -3.421 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.789 -3.631 -4.562 1.00 0.00 O ATOM 0 H ASP A 16 5.586 -2.125 -0.659 1.00 0.00 H new ATOM 0 HA ASP A 16 6.098 -4.751 -1.932 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.976 -2.001 -2.893 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.173 -3.524 -3.738 1.00 0.00 H new ATOM 196 N VAL A 17 8.128 -2.640 -0.414 1.00 0.00 N ATOM 197 CA VAL A 17 9.402 -2.538 0.288 1.00 0.00 C ATOM 198 C VAL A 17 9.450 -3.485 1.481 1.00 0.00 C ATOM 199 O VAL A 17 10.413 -4.233 1.656 1.00 0.00 O ATOM 200 CB VAL A 17 9.660 -1.100 0.777 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.975 -1.022 1.536 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.652 -0.130 -0.395 1.00 0.00 C ATOM 0 H VAL A 17 7.557 -1.796 -0.376 1.00 0.00 H new ATOM 0 HA VAL A 17 10.179 -2.817 -0.424 1.00 0.00 H new ATOM 0 HB VAL A 17 8.858 -0.817 1.459 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.140 0.001 1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.937 -1.687 2.399 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.792 -1.324 0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.836 0.881 -0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.432 -0.409 -1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.682 -0.167 -0.891 1.00 0.00 H new ATOM 212 N CYS A 18 8.405 -3.450 2.300 1.00 0.00 N ATOM 213 CA CYS A 18 8.326 -4.305 3.478 1.00 0.00 C ATOM 214 C CYS A 18 7.341 -5.449 3.255 1.00 0.00 C ATOM 215 O CYS A 18 7.424 -6.490 3.908 1.00 0.00 O ATOM 216 CB CYS A 18 7.906 -3.487 4.701 1.00 0.00 C ATOM 217 SG CYS A 18 6.199 -2.857 4.623 1.00 0.00 S ATOM 0 H CYS A 18 7.600 -2.838 2.169 1.00 0.00 H new ATOM 0 HA CYS A 18 9.314 -4.729 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.014 -4.105 5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.588 -2.644 4.813 1.00 0.00 H new ATOM 222 N ARG A 19 6.410 -5.249 2.328 1.00 0.00 N ATOM 223 CA ARG A 19 5.409 -6.262 2.019 1.00 0.00 C ATOM 224 C ARG A 19 4.489 -6.500 3.213 1.00 0.00 C ATOM 225 O ARG A 19 4.261 -7.640 3.618 1.00 0.00 O ATOM 226 CB ARG A 19 6.087 -7.573 1.615 1.00 0.00 C ATOM 227 CG ARG A 19 7.051 -7.425 0.449 1.00 0.00 C ATOM 228 CD ARG A 19 8.359 -6.785 0.886 1.00 0.00 C ATOM 229 NE ARG A 19 9.462 -7.129 -0.008 1.00 0.00 N ATOM 230 CZ ARG A 19 10.738 -7.112 0.359 1.00 0.00 C ATOM 231 NH1 ARG A 19 11.071 -6.770 1.596 1.00 0.00 N ATOM 232 NH2 ARG A 19 11.685 -7.438 -0.512 1.00 0.00 N ATOM 0 H ARG A 19 6.328 -4.394 1.778 1.00 0.00 H new ATOM 0 HA ARG A 19 4.807 -5.900 1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.627 -7.973 2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.321 -8.303 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.251 -8.404 0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.590 -6.818 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.241 -5.702 0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.600 -7.107 1.899 1.00 0.00 H new ATOM 0 HE ARG A 19 9.240 -7.397 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.346 -6.519 2.268 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.052 -6.758 1.875 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.433 -7.702 -1.464 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.665 -7.425 -0.229 1.00 0.00 H new ATOM 246 N LYS A 20 3.965 -5.416 3.775 1.00 0.00 N ATOM 247 CA LYS A 20 3.070 -5.505 4.922 1.00 0.00 C ATOM 248 C LYS A 20 1.611 -5.497 4.477 1.00 0.00 C ATOM 249 O LYS A 20 1.282 -4.988 3.406 1.00 0.00 O ATOM 250 CB LYS A 20 3.326 -4.344 5.886 1.00 0.00 C ATOM 251 CG LYS A 20 2.778 -4.581 7.283 1.00 0.00 C ATOM 252 CD LYS A 20 3.148 -3.448 8.226 1.00 0.00 C ATOM 253 CE LYS A 20 2.940 -3.844 9.680 1.00 0.00 C ATOM 254 NZ LYS A 20 3.804 -4.991 10.072 1.00 0.00 N ATOM 0 H LYS A 20 4.145 -4.465 3.454 1.00 0.00 H new ATOM 0 HA LYS A 20 3.270 -6.446 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.400 -4.167 5.951 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.878 -3.438 5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.693 -4.679 7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.167 -5.522 7.673 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.190 -3.168 8.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.544 -2.570 7.997 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.156 -2.991 10.323 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.894 -4.106 9.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.938 -4.988 11.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.351 -5.882 9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.728 -4.906 9.603 1.00 0.00 H new ATOM 268 N ALA A 21 0.741 -6.064 5.306 1.00 0.00 N ATOM 269 CA ALA A 21 -0.683 -6.119 4.998 1.00 0.00 C ATOM 270 C ALA A 21 -1.437 -4.986 5.685 1.00 0.00 C ATOM 271 O ALA A 21 -1.050 -4.532 6.762 1.00 0.00 O ATOM 272 CB ALA A 21 -1.260 -7.465 5.409 1.00 0.00 C ATOM 0 H ALA A 21 0.997 -6.492 6.196 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.802 -5.999 3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.324 -7.492 5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.748 -8.261 4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.122 -7.608 6.481 1.00 0.00 H new ATOM 278 N PHE A 22 -2.516 -4.532 5.056 1.00 0.00 N ATOM 279 CA PHE A 22 -3.324 -3.450 5.606 1.00 0.00 C ATOM 280 C PHE A 22 -4.802 -3.660 5.290 1.00 0.00 C ATOM 281 O PHE A 22 -5.151 -4.353 4.335 1.00 0.00 O ATOM 282 CB PHE A 22 -2.858 -2.103 5.049 1.00 0.00 C ATOM 283 CG PHE A 22 -1.373 -1.896 5.145 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.521 -2.448 4.203 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.830 -1.149 6.178 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.846 -2.259 4.288 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.536 -0.956 6.268 1.00 0.00 C ATOM 288 CZ PHE A 22 1.375 -1.513 5.322 1.00 0.00 C ATOM 0 H PHE A 22 -2.851 -4.897 4.164 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.198 -3.451 6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.161 -2.026 4.005 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.364 -1.302 5.587 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.929 -3.033 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.481 -0.713 6.921 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.499 -2.695 3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.947 -0.370 7.077 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.443 -1.365 5.391 1.00 0.00 H new ATOM 298 N SER A 23 -5.665 -3.055 6.100 1.00 0.00 N ATOM 299 CA SER A 23 -7.106 -3.178 5.910 1.00 0.00 C ATOM 300 C SER A 23 -7.581 -2.291 4.764 1.00 0.00 C ATOM 301 O SER A 23 -8.193 -2.767 3.807 1.00 0.00 O ATOM 302 CB SER A 23 -7.845 -2.808 7.198 1.00 0.00 C ATOM 303 OG SER A 23 -7.433 -3.629 8.277 1.00 0.00 O ATOM 0 H SER A 23 -5.392 -2.475 6.894 1.00 0.00 H new ATOM 0 HA SER A 23 -7.327 -4.215 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.657 -1.762 7.441 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.919 -2.913 7.047 1.00 0.00 H new ATOM 0 HG SER A 23 -7.919 -3.371 9.088 1.00 0.00 H new ATOM 309 N HIS A 24 -7.296 -0.997 4.868 1.00 0.00 N ATOM 310 CA HIS A 24 -7.693 -0.041 3.841 1.00 0.00 C ATOM 311 C HIS A 24 -6.484 0.423 3.034 1.00 0.00 C ATOM 312 O HIS A 24 -5.340 0.255 3.458 1.00 0.00 O ATOM 313 CB HIS A 24 -8.389 1.163 4.476 1.00 0.00 C ATOM 314 CG HIS A 24 -9.222 1.950 3.512 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.881 3.215 3.081 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.387 1.645 2.894 1.00 0.00 C ATOM 317 CE1 HIS A 24 -9.801 3.654 2.241 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.726 2.720 2.110 1.00 0.00 N ATOM 0 H HIS A 24 -6.791 -0.586 5.654 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.389 -0.539 3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.023 0.817 5.293 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.636 1.819 4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.946 0.727 2.998 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.798 4.614 1.745 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.557 2.787 1.522 1.00 0.00 H new ATOM 326 N HIS A 25 -6.745 1.006 1.868 1.00 0.00 N ATOM 327 CA HIS A 25 -5.678 1.494 1.002 1.00 0.00 C ATOM 328 C HIS A 25 -4.856 2.570 1.705 1.00 0.00 C ATOM 329 O HIS A 25 -3.638 2.448 1.836 1.00 0.00 O ATOM 330 CB HIS A 25 -6.261 2.050 -0.298 1.00 0.00 C ATOM 331 CG HIS A 25 -5.277 2.092 -1.426 1.00 0.00 C ATOM 332 ND1 HIS A 25 -4.806 0.960 -2.056 1.00 0.00 N ATOM 333 CD2 HIS A 25 -4.677 3.139 -2.039 1.00 0.00 C ATOM 334 CE1 HIS A 25 -3.957 1.308 -3.006 1.00 0.00 C ATOM 335 NE2 HIS A 25 -3.861 2.626 -3.017 1.00 0.00 N ATOM 0 H HIS A 25 -7.686 1.152 1.502 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.022 0.655 0.768 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.115 1.440 -0.594 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -6.637 3.057 -0.117 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -5.072 0.003 -1.825 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.815 4.184 -1.803 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.431 0.631 -3.662 1.00 0.00 H new ATOM 343 N ALA A 26 -5.530 3.623 2.155 1.00 0.00 N ATOM 344 CA ALA A 26 -4.862 4.719 2.846 1.00 0.00 C ATOM 345 C ALA A 26 -3.682 4.212 3.669 1.00 0.00 C ATOM 346 O ALA A 26 -2.535 4.587 3.423 1.00 0.00 O ATOM 347 CB ALA A 26 -5.848 5.461 3.736 1.00 0.00 C ATOM 0 H ALA A 26 -6.538 3.740 2.053 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.477 5.408 2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.335 6.277 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.656 5.865 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.260 4.773 4.475 1.00 0.00 H new ATOM 353 N SER A 27 -3.971 3.359 4.646 1.00 0.00 N ATOM 354 CA SER A 27 -2.934 2.804 5.508 1.00 0.00 C ATOM 355 C SER A 27 -1.691 2.444 4.700 1.00 0.00 C ATOM 356 O SER A 27 -0.565 2.728 5.112 1.00 0.00 O ATOM 357 CB SER A 27 -3.458 1.566 6.239 1.00 0.00 C ATOM 358 OG SER A 27 -2.817 1.405 7.493 1.00 0.00 O ATOM 0 H SER A 27 -4.915 3.037 4.861 1.00 0.00 H new ATOM 0 HA SER A 27 -2.661 3.562 6.242 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.534 1.655 6.386 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.292 0.680 5.626 1.00 0.00 H new ATOM 0 HG SER A 27 -3.170 0.608 7.941 1.00 0.00 H new ATOM 364 N LEU A 28 -1.903 1.818 3.548 1.00 0.00 N ATOM 365 CA LEU A 28 -0.801 1.419 2.680 1.00 0.00 C ATOM 366 C LEU A 28 -0.235 2.620 1.930 1.00 0.00 C ATOM 367 O LEU A 28 0.980 2.768 1.797 1.00 0.00 O ATOM 368 CB LEU A 28 -1.269 0.356 1.684 1.00 0.00 C ATOM 369 CG LEU A 28 -0.378 0.144 0.460 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.987 -0.380 0.878 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.040 -0.810 -0.523 1.00 0.00 C ATOM 0 H LEU A 28 -2.828 1.576 3.193 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.013 1.000 3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.359 -0.593 2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.268 0.624 1.339 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.239 1.105 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.608 -0.525 -0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.465 0.340 1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.868 -1.331 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.391 -0.949 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.210 -1.772 -0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.994 -0.394 -0.848 1.00 0.00 H new ATOM 383 N THR A 29 -1.125 3.480 1.442 1.00 0.00 N ATOM 384 CA THR A 29 -0.714 4.669 0.707 1.00 0.00 C ATOM 385 C THR A 29 0.188 5.557 1.556 1.00 0.00 C ATOM 386 O THR A 29 1.328 5.833 1.186 1.00 0.00 O ATOM 387 CB THR A 29 -1.932 5.490 0.241 1.00 0.00 C ATOM 388 OG1 THR A 29 -2.575 4.833 -0.857 1.00 0.00 O ATOM 389 CG2 THR A 29 -1.513 6.892 -0.174 1.00 0.00 C ATOM 0 H THR A 29 -2.134 3.374 1.543 1.00 0.00 H new ATOM 0 HA THR A 29 -0.161 4.324 -0.167 1.00 0.00 H new ATOM 0 HB THR A 29 -2.630 5.569 1.075 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.349 5.360 -1.146 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.390 7.452 -0.499 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.051 7.399 0.673 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.797 6.830 -0.994 1.00 0.00 H new ATOM 397 N GLN A 30 -0.331 6.001 2.697 1.00 0.00 N ATOM 398 CA GLN A 30 0.429 6.858 3.599 1.00 0.00 C ATOM 399 C GLN A 30 1.693 6.154 4.082 1.00 0.00 C ATOM 400 O GLN A 30 2.782 6.728 4.059 1.00 0.00 O ATOM 401 CB GLN A 30 -0.432 7.265 4.796 1.00 0.00 C ATOM 402 CG GLN A 30 0.274 8.202 5.763 1.00 0.00 C ATOM 403 CD GLN A 30 0.075 9.663 5.409 1.00 0.00 C ATOM 404 OE1 GLN A 30 -0.698 10.370 6.057 1.00 0.00 O ATOM 405 NE2 GLN A 30 0.772 10.123 4.377 1.00 0.00 N ATOM 0 H GLN A 30 -1.274 5.781 3.018 1.00 0.00 H new ATOM 0 HA GLN A 30 0.721 7.753 3.050 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.339 7.747 4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.741 6.368 5.333 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.096 8.023 6.772 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.340 7.975 5.770 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.401 9.501 3.869 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.679 11.098 4.092 1.00 0.00 H new ATOM 414 N HIS A 31 1.541 4.909 4.520 1.00 0.00 N ATOM 415 CA HIS A 31 2.671 4.127 5.009 1.00 0.00 C ATOM 416 C HIS A 31 3.808 4.121 3.992 1.00 0.00 C ATOM 417 O HIS A 31 4.951 4.434 4.325 1.00 0.00 O ATOM 418 CB HIS A 31 2.233 2.693 5.309 1.00 0.00 C ATOM 419 CG HIS A 31 3.368 1.716 5.348 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.116 1.475 6.481 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.881 0.916 4.384 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.040 0.570 6.212 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.919 0.215 4.946 1.00 0.00 N ATOM 0 H HIS A 31 0.646 4.420 4.547 1.00 0.00 H new ATOM 0 HA HIS A 31 3.031 4.590 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.714 2.673 6.267 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.516 2.375 4.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.977 1.925 7.386 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.538 0.843 3.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.770 0.186 6.909 1.00 0.00 H new ATOM 431 N GLN A 32 3.486 3.764 2.753 1.00 0.00 N ATOM 432 CA GLN A 32 4.482 3.717 1.689 1.00 0.00 C ATOM 433 C GLN A 32 5.485 4.858 1.831 1.00 0.00 C ATOM 434 O GLN A 32 6.639 4.737 1.421 1.00 0.00 O ATOM 435 CB GLN A 32 3.802 3.788 0.321 1.00 0.00 C ATOM 436 CG GLN A 32 3.329 2.438 -0.194 1.00 0.00 C ATOM 437 CD GLN A 32 4.477 1.504 -0.523 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.638 1.811 -0.253 1.00 0.00 O ATOM 439 NE2 GLN A 32 4.157 0.356 -1.109 1.00 0.00 N ATOM 0 H GLN A 32 2.544 3.503 2.461 1.00 0.00 H new ATOM 0 HA GLN A 32 5.020 2.772 1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.949 4.463 0.383 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.497 4.219 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.689 1.971 0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.720 2.587 -1.085 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.181 0.143 -1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.887 -0.313 -1.354 1.00 0.00 H new ATOM 448 N ARG A 33 5.036 5.964 2.414 1.00 0.00 N ATOM 449 CA ARG A 33 5.893 7.127 2.608 1.00 0.00 C ATOM 450 C ARG A 33 7.202 6.731 3.284 1.00 0.00 C ATOM 451 O ARG A 33 8.286 7.083 2.817 1.00 0.00 O ATOM 452 CB ARG A 33 5.173 8.184 3.448 1.00 0.00 C ATOM 453 CG ARG A 33 3.975 8.805 2.749 1.00 0.00 C ATOM 454 CD ARG A 33 4.404 9.702 1.599 1.00 0.00 C ATOM 455 NE ARG A 33 4.956 10.969 2.069 1.00 0.00 N ATOM 456 CZ ARG A 33 5.800 11.712 1.361 1.00 0.00 C ATOM 457 NH1 ARG A 33 6.187 11.315 0.157 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.259 12.853 1.858 1.00 0.00 N ATOM 0 H ARG A 33 4.084 6.079 2.760 1.00 0.00 H new ATOM 0 HA ARG A 33 6.122 7.545 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.843 7.730 4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.880 8.972 3.709 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.323 8.017 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.394 9.384 3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.149 9.185 0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.548 9.897 0.953 1.00 0.00 H new ATOM 0 HE ARG A 33 4.678 11.302 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.837 10.438 -0.228 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.835 11.887 -0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.964 13.161 2.785 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.907 13.422 1.314 1.00 0.00 H new ATOM 472 N VAL A 34 7.095 5.995 4.386 1.00 0.00 N ATOM 473 CA VAL A 34 8.269 5.550 5.126 1.00 0.00 C ATOM 474 C VAL A 34 9.351 5.035 4.183 1.00 0.00 C ATOM 475 O VAL A 34 10.536 5.042 4.517 1.00 0.00 O ATOM 476 CB VAL A 34 7.911 4.441 6.133 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.863 4.932 7.119 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.427 3.196 5.404 1.00 0.00 C ATOM 0 H VAL A 34 6.206 5.694 4.786 1.00 0.00 H new ATOM 0 HA VAL A 34 8.647 6.416 5.670 1.00 0.00 H new ATOM 0 HB VAL A 34 8.809 4.181 6.694 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.623 4.134 7.822 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.251 5.792 7.664 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.962 5.222 6.578 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.178 2.422 6.131 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.542 3.440 4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.213 2.833 4.742 1.00 0.00 H new ATOM 488 N HIS A 35 8.934 4.590 3.001 1.00 0.00 N ATOM 489 CA HIS A 35 9.868 4.072 2.007 1.00 0.00 C ATOM 490 C HIS A 35 10.136 5.110 0.922 1.00 0.00 C ATOM 491 O HIS A 35 9.259 5.900 0.574 1.00 0.00 O ATOM 492 CB HIS A 35 9.319 2.790 1.380 1.00 0.00 C ATOM 493 CG HIS A 35 8.799 1.808 2.383 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.579 1.271 3.385 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.567 1.266 2.536 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.851 0.440 4.110 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.626 0.420 3.616 1.00 0.00 N ATOM 0 H HIS A 35 7.957 4.578 2.709 1.00 0.00 H new ATOM 0 HA HIS A 35 10.809 3.847 2.510 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.518 3.048 0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.106 2.316 0.794 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.564 1.482 3.542 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.700 1.463 1.923 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.198 -0.126 4.961 1.00 0.00 H new ATOM 505 N SER A 36 11.355 5.102 0.390 1.00 0.00 N ATOM 506 CA SER A 36 11.740 6.045 -0.652 1.00 0.00 C ATOM 507 C SER A 36 12.328 5.314 -1.856 1.00 0.00 C ATOM 508 O SER A 36 13.535 5.088 -1.930 1.00 0.00 O ATOM 509 CB SER A 36 12.754 7.053 -0.109 1.00 0.00 C ATOM 510 OG SER A 36 13.930 6.402 0.342 1.00 0.00 O ATOM 0 H SER A 36 12.092 4.452 0.664 1.00 0.00 H new ATOM 0 HA SER A 36 10.845 6.578 -0.973 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.009 7.772 -0.887 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.309 7.615 0.712 1.00 0.00 H new ATOM 0 HG SER A 36 14.237 5.770 -0.342 1.00 0.00 H new ATOM 516 N GLY A 37 11.464 4.948 -2.798 1.00 0.00 N ATOM 517 CA GLY A 37 11.915 4.246 -3.986 1.00 0.00 C ATOM 518 C GLY A 37 13.069 3.307 -3.701 1.00 0.00 C ATOM 519 O GLY A 37 14.077 3.320 -4.407 1.00 0.00 O ATOM 0 H GLY A 37 10.460 5.125 -2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.084 3.679 -4.406 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.219 4.972 -4.740 1.00 0.00 H new ATOM 523 N GLU A 38 12.923 2.490 -2.662 1.00 0.00 N ATOM 524 CA GLU A 38 13.965 1.542 -2.284 1.00 0.00 C ATOM 525 C GLU A 38 13.797 0.223 -3.033 1.00 0.00 C ATOM 526 O GLU A 38 12.699 -0.332 -3.099 1.00 0.00 O ATOM 527 CB GLU A 38 13.935 1.291 -0.775 1.00 0.00 C ATOM 528 CG GLU A 38 15.152 0.544 -0.258 1.00 0.00 C ATOM 529 CD GLU A 38 16.451 1.270 -0.552 1.00 0.00 C ATOM 530 OE1 GLU A 38 16.548 2.470 -0.219 1.00 0.00 O ATOM 531 OE2 GLU A 38 17.369 0.639 -1.116 1.00 0.00 O ATOM 0 H GLU A 38 12.094 2.466 -2.068 1.00 0.00 H new ATOM 0 HA GLU A 38 14.929 1.974 -2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.859 2.247 -0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.038 0.723 -0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.056 0.401 0.818 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.184 -0.447 -0.710 1.00 0.00 H new ATOM 538 N LYS A 39 14.892 -0.274 -3.597 1.00 0.00 N ATOM 539 CA LYS A 39 14.869 -1.528 -4.341 1.00 0.00 C ATOM 540 C LYS A 39 15.511 -2.652 -3.534 1.00 0.00 C ATOM 541 O LYS A 39 16.386 -2.426 -2.698 1.00 0.00 O ATOM 542 CB LYS A 39 15.597 -1.365 -5.678 1.00 0.00 C ATOM 543 CG LYS A 39 17.088 -1.113 -5.531 1.00 0.00 C ATOM 544 CD LYS A 39 17.848 -1.522 -6.782 1.00 0.00 C ATOM 545 CE LYS A 39 18.080 -3.024 -6.827 1.00 0.00 C ATOM 546 NZ LYS A 39 16.890 -3.754 -7.343 1.00 0.00 N ATOM 0 H LYS A 39 15.808 0.173 -3.553 1.00 0.00 H new ATOM 0 HA LYS A 39 13.828 -1.790 -4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.446 -2.263 -6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.149 -0.537 -6.228 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.261 -0.056 -5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.469 -1.669 -4.674 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.290 -1.212 -7.666 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.806 -1.004 -6.813 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.941 -3.240 -7.460 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.321 -3.384 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.201 -4.565 -7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.318 -4.094 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.318 -3.114 -7.931 1.00 0.00 H new ATOM 560 N PRO A 40 15.069 -3.892 -3.790 1.00 0.00 N ATOM 561 CA PRO A 40 15.589 -5.075 -3.098 1.00 0.00 C ATOM 562 C PRO A 40 17.023 -5.399 -3.501 1.00 0.00 C ATOM 563 O PRO A 40 17.293 -5.741 -4.652 1.00 0.00 O ATOM 564 CB PRO A 40 14.643 -6.192 -3.547 1.00 0.00 C ATOM 565 CG PRO A 40 14.111 -5.733 -4.861 1.00 0.00 C ATOM 566 CD PRO A 40 14.028 -4.234 -4.773 1.00 0.00 C ATOM 0 HA PRO A 40 15.622 -4.933 -2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.169 -7.142 -3.643 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.840 -6.344 -2.826 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.766 -6.040 -5.676 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.131 -6.167 -5.059 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.217 -3.764 -5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.042 -3.905 -4.445 1.00 0.00 H new ATOM 574 N SER A 41 17.941 -5.288 -2.545 1.00 0.00 N ATOM 575 CA SER A 41 19.349 -5.565 -2.802 1.00 0.00 C ATOM 576 C SER A 41 19.849 -6.701 -1.915 1.00 0.00 C ATOM 577 O SER A 41 20.326 -7.723 -2.407 1.00 0.00 O ATOM 578 CB SER A 41 20.190 -4.309 -2.563 1.00 0.00 C ATOM 579 OG SER A 41 19.874 -3.297 -3.504 1.00 0.00 O ATOM 0 H SER A 41 17.734 -5.008 -1.586 1.00 0.00 H new ATOM 0 HA SER A 41 19.450 -5.868 -3.844 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.016 -3.938 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.249 -4.558 -2.633 1.00 0.00 H new ATOM 0 HG SER A 41 20.423 -2.505 -3.329 1.00 0.00 H new ATOM 585 N GLY A 42 19.736 -6.515 -0.604 1.00 0.00 N ATOM 586 CA GLY A 42 20.180 -7.531 0.331 1.00 0.00 C ATOM 587 C GLY A 42 21.140 -6.984 1.370 1.00 0.00 C ATOM 588 O GLY A 42 22.360 -7.058 1.219 1.00 0.00 O ATOM 0 H GLY A 42 19.344 -5.678 -0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.314 -7.962 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.665 -8.338 -0.218 1.00 0.00 H new ATOM 592 N PRO A 43 20.587 -6.418 2.452 1.00 0.00 N ATOM 593 CA PRO A 43 21.384 -5.844 3.540 1.00 0.00 C ATOM 594 C PRO A 43 22.113 -6.911 4.350 1.00 0.00 C ATOM 595 O PRO A 43 21.826 -8.102 4.227 1.00 0.00 O ATOM 596 CB PRO A 43 20.342 -5.134 4.408 1.00 0.00 C ATOM 597 CG PRO A 43 19.067 -5.855 4.134 1.00 0.00 C ATOM 598 CD PRO A 43 19.140 -6.295 2.698 1.00 0.00 C ATOM 0 HA PRO A 43 22.168 -5.185 3.166 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.606 -5.184 5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.264 -4.078 4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.952 -6.711 4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.208 -5.205 4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.624 -7.242 2.541 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.679 -5.567 2.031 1.00 0.00 H new ATOM 606 N SER A 44 23.058 -6.477 5.177 1.00 0.00 N ATOM 607 CA SER A 44 23.831 -7.396 6.005 1.00 0.00 C ATOM 608 C SER A 44 23.439 -7.265 7.473 1.00 0.00 C ATOM 609 O SER A 44 23.172 -6.167 7.961 1.00 0.00 O ATOM 610 CB SER A 44 25.328 -7.128 5.840 1.00 0.00 C ATOM 611 OG SER A 44 26.091 -8.279 6.159 1.00 0.00 O ATOM 0 H SER A 44 23.307 -5.495 5.292 1.00 0.00 H new ATOM 0 HA SER A 44 23.612 -8.412 5.678 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.535 -6.824 4.814 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.626 -6.301 6.484 1.00 0.00 H new ATOM 0 HG SER A 44 27.044 -8.082 6.044 1.00 0.00 H new ATOM 617 N SER A 45 23.406 -8.395 8.173 1.00 0.00 N ATOM 618 CA SER A 45 23.042 -8.409 9.585 1.00 0.00 C ATOM 619 C SER A 45 24.235 -8.028 10.457 1.00 0.00 C ATOM 620 O SER A 45 25.367 -8.427 10.189 1.00 0.00 O ATOM 621 CB SER A 45 22.524 -9.792 9.986 1.00 0.00 C ATOM 622 OG SER A 45 23.475 -10.799 9.688 1.00 0.00 O ATOM 0 H SER A 45 23.627 -9.312 7.785 1.00 0.00 H new ATOM 0 HA SER A 45 22.252 -7.674 9.739 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.299 -9.804 11.052 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.592 -10.001 9.461 1.00 0.00 H new ATOM 0 HG SER A 45 23.121 -11.673 9.955 1.00 0.00 H new ATOM 628 N GLY A 46 23.971 -7.251 11.503 1.00 0.00 N ATOM 629 CA GLY A 46 25.031 -6.828 12.399 1.00 0.00 C ATOM 630 C GLY A 46 24.526 -6.537 13.799 1.00 0.00 C ATOM 631 O GLY A 46 23.856 -7.388 14.382 1.00 0.00 O ATOM 0 H GLY A 46 23.042 -6.907 11.746 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.794 -7.605 12.446 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.509 -5.935 11.996 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 6.111 -0.732 3.542 1.00 0.00 ZN