USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 482 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 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 25 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 58 GLN : amide:sc= -0.319 K(o=-0.32,f=-2.2!) USER MOD Set 2.1: A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -140:sc= -2.86! USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0678 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.95 F(o=-2.6!,f=-2) USER MOD Single : A 17 SER OG : rot 180:sc= 0.452 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 75:sc= 0.757 USER MOD Single : A 26 SER OG : rot 63:sc= 0.0963 USER MOD Single : A 29 LYS NZ :NH3+ -104:sc= 0 (180deg=-0.0438) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 39 GLN : amide:sc=-0.00591 K(o=-0.0059,f=-2.6!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -130:sc= -4.9! (180deg=-7.41!) USER MOD Single : A 45 GLN : amide:sc= -0.125 K(o=-0.12,f=-1.8!) USER MOD Single : A 47 GLN : amide:sc= -0.0481 X(o=-0.048,f=-0.01) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 52 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.0347) USER MOD Single : A 53 THR OG1 : rot 82:sc= 0.0159 USER MOD Single : A 54 THR OG1 : rot -90:sc= -1.09! USER MOD Single : A 59 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.63) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.798 14.443 -17.247 1.00 0.00 N ATOM 2 CA MET A 1 -5.434 14.047 -15.956 1.00 0.00 C ATOM 3 C MET A 1 -4.638 12.908 -15.300 1.00 0.00 C ATOM 4 O MET A 1 -4.839 11.756 -15.627 1.00 0.00 O ATOM 5 CB MET A 1 -6.837 13.573 -16.335 1.00 0.00 C ATOM 6 CG MET A 1 -7.742 13.622 -15.103 1.00 0.00 C ATOM 7 SD MET A 1 -9.462 13.828 -15.626 1.00 0.00 S ATOM 8 CE MET A 1 -9.642 15.561 -15.137 1.00 0.00 C ATOM 0 H1 MET A 1 -5.345 15.214 -17.681 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.825 14.766 -17.070 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.780 13.626 -17.890 1.00 0.00 H new ATOM 0 HA MET A 1 -5.461 14.868 -15.240 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.245 14.204 -17.124 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.795 12.557 -16.729 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.634 12.706 -14.523 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.447 14.447 -14.454 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.650 15.903 -15.373 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.468 15.657 -14.065 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.917 16.169 -15.678 1.00 0.00 H new ATOM 20 N PRO A 2 -3.753 13.260 -14.390 1.00 0.00 N ATOM 21 CA PRO A 2 -2.934 12.230 -13.701 1.00 0.00 C ATOM 22 C PRO A 2 -3.791 11.444 -12.696 1.00 0.00 C ATOM 23 O PRO A 2 -4.734 11.972 -12.136 1.00 0.00 O ATOM 24 CB PRO A 2 -1.862 13.042 -12.980 1.00 0.00 C ATOM 25 CG PRO A 2 -2.464 14.396 -12.785 1.00 0.00 C ATOM 26 CD PRO A 2 -3.429 14.620 -13.920 1.00 0.00 C ATOM 0 HA PRO A 2 -2.514 11.493 -14.385 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.598 12.587 -12.025 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.947 13.099 -13.570 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.978 14.454 -11.825 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.691 15.164 -12.780 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.321 15.150 -13.586 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.980 15.219 -14.712 1.00 0.00 H new ATOM 34 N LYS A 3 -3.473 10.187 -12.459 1.00 0.00 N ATOM 35 CA LYS A 3 -4.273 9.380 -11.489 1.00 0.00 C ATOM 36 C LYS A 3 -3.338 8.521 -10.622 1.00 0.00 C ATOM 37 O LYS A 3 -2.263 8.147 -11.052 1.00 0.00 O ATOM 38 CB LYS A 3 -5.166 8.490 -12.353 1.00 0.00 C ATOM 39 CG LYS A 3 -6.498 9.197 -12.622 1.00 0.00 C ATOM 40 CD LYS A 3 -7.641 8.174 -12.592 1.00 0.00 C ATOM 41 CE LYS A 3 -8.666 8.513 -13.677 1.00 0.00 C ATOM 42 NZ LYS A 3 -9.558 9.533 -13.059 1.00 0.00 N ATOM 0 H LYS A 3 -2.696 9.692 -12.897 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.855 10.005 -10.812 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.667 8.264 -13.295 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.343 7.539 -11.850 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.669 9.970 -11.872 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.468 9.695 -13.591 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.247 7.170 -12.751 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.119 8.177 -11.613 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.180 8.903 -14.571 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.227 7.629 -13.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.288 9.816 -13.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.012 9.131 -12.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.997 10.366 -12.787 1.00 0.00 H new ATOM 56 N PHE A 4 -3.737 8.199 -9.407 1.00 0.00 N ATOM 57 CA PHE A 4 -2.863 7.362 -8.530 1.00 0.00 C ATOM 58 C PHE A 4 -3.550 6.019 -8.235 1.00 0.00 C ATOM 59 O PHE A 4 -4.759 5.913 -8.315 1.00 0.00 O ATOM 60 CB PHE A 4 -2.690 8.178 -7.247 1.00 0.00 C ATOM 61 CG PHE A 4 -1.751 7.455 -6.311 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.165 7.136 -5.013 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.468 7.103 -6.744 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.294 6.466 -4.146 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.403 6.433 -5.878 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.009 6.114 -4.578 1.00 0.00 C ATOM 0 H PHE A 4 -4.625 8.481 -8.993 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.903 7.133 -8.993 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.295 9.166 -7.483 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.656 8.327 -6.766 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.156 7.407 -4.680 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.150 7.348 -7.747 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.613 6.220 -3.144 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.394 6.162 -6.212 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.663 5.597 -3.909 1.00 0.00 H new ATOM 76 N TYR A 5 -2.795 4.989 -7.905 1.00 0.00 N ATOM 77 CA TYR A 5 -3.423 3.662 -7.621 1.00 0.00 C ATOM 78 C TYR A 5 -2.721 2.978 -6.434 1.00 0.00 C ATOM 79 O TYR A 5 -1.512 3.032 -6.311 1.00 0.00 O ATOM 80 CB TYR A 5 -3.220 2.854 -8.907 1.00 0.00 C ATOM 81 CG TYR A 5 -3.820 1.475 -8.752 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.169 1.261 -9.054 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.025 0.412 -8.307 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.726 -0.016 -8.912 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.581 -0.865 -8.165 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.930 -1.079 -8.468 1.00 0.00 C ATOM 87 OH TYR A 5 -5.478 -2.338 -8.328 1.00 0.00 O ATOM 0 H TYR A 5 -1.779 5.015 -7.822 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.476 3.750 -7.352 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.685 3.369 -9.747 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.156 2.774 -9.132 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.782 2.082 -9.397 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.984 0.577 -8.073 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.768 -0.181 -9.145 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.968 -1.685 -7.821 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.791 -2.961 -8.012 1.00 0.00 H new ATOM 97 N CYS A 6 -3.469 2.325 -5.565 1.00 0.00 N ATOM 98 CA CYS A 6 -2.832 1.632 -4.402 1.00 0.00 C ATOM 99 C CYS A 6 -2.998 0.109 -4.542 1.00 0.00 C ATOM 100 O CYS A 6 -4.038 -0.433 -4.219 1.00 0.00 O ATOM 101 CB CYS A 6 -3.574 2.140 -3.162 1.00 0.00 C ATOM 102 SG CYS A 6 -2.691 1.606 -1.677 1.00 0.00 S ATOM 0 H CYS A 6 -4.485 2.246 -5.615 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.763 1.837 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.644 3.227 -3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.594 1.755 -3.151 1.00 0.00 H new ATOM 107 N ASP A 7 -1.987 -0.586 -5.027 1.00 0.00 N ATOM 108 CA ASP A 7 -2.115 -2.084 -5.188 1.00 0.00 C ATOM 109 C ASP A 7 -2.476 -2.747 -3.845 1.00 0.00 C ATOM 110 O ASP A 7 -3.234 -3.699 -3.813 1.00 0.00 O ATOM 111 CB ASP A 7 -0.753 -2.599 -5.691 1.00 0.00 C ATOM 112 CG ASP A 7 0.346 -2.244 -4.686 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.682 -1.074 -4.594 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.832 -3.147 -4.025 1.00 0.00 O ATOM 0 H ASP A 7 -1.092 -0.191 -5.315 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.910 -2.329 -5.893 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.793 -3.679 -5.832 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.525 -2.159 -6.662 1.00 0.00 H new ATOM 119 N TYR A 8 -1.951 -2.257 -2.737 1.00 0.00 N ATOM 120 CA TYR A 8 -2.300 -2.890 -1.412 1.00 0.00 C ATOM 121 C TYR A 8 -3.810 -2.754 -1.143 1.00 0.00 C ATOM 122 O TYR A 8 -4.415 -3.635 -0.561 1.00 0.00 O ATOM 123 CB TYR A 8 -1.501 -2.144 -0.326 1.00 0.00 C ATOM 124 CG TYR A 8 -0.013 -2.241 -0.603 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.786 -1.096 -0.509 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.569 -3.471 -0.950 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.160 -1.175 -0.763 1.00 0.00 C ATOM 128 CE2 TYR A 8 1.943 -3.549 -1.203 1.00 0.00 C ATOM 129 CZ TYR A 8 2.739 -2.402 -1.110 1.00 0.00 C ATOM 130 OH TYR A 8 4.094 -2.480 -1.358 1.00 0.00 O ATOM 0 H TYR A 8 -1.310 -1.465 -2.691 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.053 -3.952 -1.414 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.804 -1.097 -0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.723 -2.568 0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.341 -0.149 -0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.044 -4.357 -1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.774 -0.289 -0.691 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.390 -4.495 -1.470 1.00 0.00 H new ATOM 0 HH TYR A 8 4.253 -3.076 -2.119 1.00 0.00 H new ATOM 140 N CYS A 9 -4.429 -1.666 -1.564 1.00 0.00 N ATOM 141 CA CYS A 9 -5.906 -1.504 -1.325 1.00 0.00 C ATOM 142 C CYS A 9 -6.745 -2.005 -2.523 1.00 0.00 C ATOM 143 O CYS A 9 -7.960 -1.987 -2.462 1.00 0.00 O ATOM 144 CB CYS A 9 -6.132 0.001 -1.128 1.00 0.00 C ATOM 145 SG CYS A 9 -5.565 0.489 0.516 1.00 0.00 S ATOM 0 H CYS A 9 -3.980 -0.893 -2.056 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.218 -2.092 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.593 0.563 -1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.189 0.238 -1.244 1.00 0.00 H new ATOM 150 N ASP A 10 -6.134 -2.444 -3.616 1.00 0.00 N ATOM 151 CA ASP A 10 -6.933 -2.926 -4.791 1.00 0.00 C ATOM 152 C ASP A 10 -7.946 -1.851 -5.231 1.00 0.00 C ATOM 153 O ASP A 10 -9.063 -2.162 -5.598 1.00 0.00 O ATOM 154 CB ASP A 10 -7.659 -4.185 -4.308 1.00 0.00 C ATOM 155 CG ASP A 10 -8.300 -4.897 -5.501 1.00 0.00 C ATOM 156 OD1 ASP A 10 -9.416 -5.366 -5.357 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.663 -4.958 -6.541 1.00 0.00 O ATOM 0 H ASP A 10 -5.122 -2.486 -3.736 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.299 -3.134 -5.652 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.957 -4.852 -3.807 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.423 -3.919 -3.577 1.00 0.00 H new ATOM 162 N THR A 11 -7.563 -0.590 -5.198 1.00 0.00 N ATOM 163 CA THR A 11 -8.503 0.493 -5.617 1.00 0.00 C ATOM 164 C THR A 11 -7.777 1.488 -6.534 1.00 0.00 C ATOM 165 O THR A 11 -6.574 1.411 -6.700 1.00 0.00 O ATOM 166 CB THR A 11 -8.947 1.172 -4.315 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.847 2.229 -4.620 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.732 1.735 -3.573 1.00 0.00 C ATOM 0 H THR A 11 -6.641 -0.271 -4.899 1.00 0.00 H new ATOM 0 HA THR A 11 -9.356 0.109 -6.176 1.00 0.00 H new ATOM 0 HB THR A 11 -9.441 0.437 -3.679 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.134 2.664 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.059 2.215 -2.650 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.043 0.925 -3.336 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.228 2.467 -4.204 1.00 0.00 H new ATOM 176 N TYR A 12 -8.491 2.416 -7.134 1.00 0.00 N ATOM 177 CA TYR A 12 -7.822 3.397 -8.038 1.00 0.00 C ATOM 178 C TYR A 12 -8.120 4.834 -7.580 1.00 0.00 C ATOM 179 O TYR A 12 -9.265 5.243 -7.529 1.00 0.00 O ATOM 180 CB TYR A 12 -8.433 3.133 -9.416 1.00 0.00 C ATOM 181 CG TYR A 12 -7.470 3.510 -10.534 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.548 4.562 -10.383 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.505 2.790 -11.735 1.00 0.00 C ATOM 184 CE1 TYR A 12 -5.673 4.884 -11.427 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.629 3.114 -12.778 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.713 4.161 -12.623 1.00 0.00 C ATOM 187 OH TYR A 12 -4.849 4.479 -13.652 1.00 0.00 O ATOM 0 H TYR A 12 -9.500 2.532 -7.035 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.737 3.288 -8.041 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.698 2.079 -9.502 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.356 3.703 -9.521 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.515 5.122 -9.460 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.211 1.982 -11.857 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.966 5.692 -11.309 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.660 2.556 -13.702 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.008 3.879 -14.410 1.00 0.00 H new ATOM 197 N LEU A 13 -7.103 5.611 -7.257 1.00 0.00 N ATOM 198 CA LEU A 13 -7.358 7.027 -6.816 1.00 0.00 C ATOM 199 C LEU A 13 -7.523 7.927 -8.051 1.00 0.00 C ATOM 200 O LEU A 13 -7.140 7.551 -9.144 1.00 0.00 O ATOM 201 CB LEU A 13 -6.134 7.460 -5.993 1.00 0.00 C ATOM 202 CG LEU A 13 -6.201 6.828 -4.598 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.333 5.568 -4.563 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.687 7.828 -3.556 1.00 0.00 C ATOM 0 H LEU A 13 -6.123 5.330 -7.279 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.268 7.105 -6.221 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.217 7.155 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.105 8.546 -5.910 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.234 6.564 -4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.382 5.120 -3.571 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.698 4.854 -5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.300 5.831 -4.792 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.735 7.377 -2.565 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.655 8.093 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.305 8.725 -3.577 1.00 0.00 H new ATOM 216 N THR A 14 -8.098 9.103 -7.899 1.00 0.00 N ATOM 217 CA THR A 14 -8.285 9.999 -9.090 1.00 0.00 C ATOM 218 C THR A 14 -7.219 11.114 -9.143 1.00 0.00 C ATOM 219 O THR A 14 -6.848 11.552 -10.217 1.00 0.00 O ATOM 220 CB THR A 14 -9.706 10.589 -8.966 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.010 11.321 -10.145 1.00 0.00 O ATOM 222 CG2 THR A 14 -9.815 11.522 -7.753 1.00 0.00 C ATOM 0 H THR A 14 -8.441 9.476 -7.014 1.00 0.00 H new ATOM 0 HA THR A 14 -8.168 9.438 -10.017 1.00 0.00 H new ATOM 0 HB THR A 14 -10.410 9.768 -8.833 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.912 11.697 -10.073 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.827 11.922 -7.692 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.590 10.965 -6.844 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.106 12.343 -7.861 1.00 0.00 H new ATOM 230 N HIS A 15 -6.723 11.583 -8.015 1.00 0.00 N ATOM 231 CA HIS A 15 -5.692 12.666 -8.049 1.00 0.00 C ATOM 232 C HIS A 15 -4.357 12.153 -7.489 1.00 0.00 C ATOM 233 O HIS A 15 -4.326 11.461 -6.489 1.00 0.00 O ATOM 234 CB HIS A 15 -6.247 13.782 -7.158 1.00 0.00 C ATOM 235 CG HIS A 15 -7.559 14.273 -7.708 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.747 14.585 -7.096 1.00 0.00 N flip ATOM 237 CD2 HIS A 15 -7.759 14.500 -9.061 1.00 0.00 C flip ATOM 238 CE1 HIS A 15 -9.672 14.998 -8.051 1.00 0.00 C flip ATOM 239 NE2 HIS A 15 -9.025 14.929 -9.217 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.988 11.263 -7.083 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.501 13.012 -9.065 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.384 13.413 -6.142 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.534 14.605 -7.105 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.031 14.358 -9.847 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.693 15.308 -7.885 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.440 15.172 -10.117 1.00 0.00 H new ATOM 247 N ASP A 16 -3.250 12.491 -8.122 1.00 0.00 N ATOM 248 CA ASP A 16 -1.926 12.025 -7.614 1.00 0.00 C ATOM 249 C ASP A 16 -1.079 13.234 -7.185 1.00 0.00 C ATOM 250 O ASP A 16 -0.341 13.788 -7.976 1.00 0.00 O ATOM 251 CB ASP A 16 -1.276 11.303 -8.796 1.00 0.00 C ATOM 252 CG ASP A 16 0.074 10.729 -8.364 1.00 0.00 C ATOM 253 OD1 ASP A 16 1.052 11.456 -8.428 1.00 0.00 O ATOM 254 OD2 ASP A 16 0.108 9.572 -7.978 1.00 0.00 O ATOM 0 H ASP A 16 -3.214 13.067 -8.963 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.019 11.372 -6.746 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.927 10.503 -9.150 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.140 11.994 -9.628 1.00 0.00 H new ATOM 259 N SER A 17 -1.187 13.652 -5.941 1.00 0.00 N ATOM 260 CA SER A 17 -0.396 14.827 -5.472 1.00 0.00 C ATOM 261 C SER A 17 0.300 14.493 -4.141 1.00 0.00 C ATOM 262 O SER A 17 0.155 13.397 -3.638 1.00 0.00 O ATOM 263 CB SER A 17 -1.436 15.940 -5.291 1.00 0.00 C ATOM 264 OG SER A 17 -1.769 16.068 -3.914 1.00 0.00 O ATOM 0 H SER A 17 -1.789 13.227 -5.236 1.00 0.00 H new ATOM 0 HA SER A 17 0.391 15.117 -6.168 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.042 16.884 -5.669 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.330 15.713 -5.871 1.00 0.00 H new ATOM 0 HG SER A 17 -2.432 16.781 -3.803 1.00 0.00 H new ATOM 270 N PRO A 18 1.037 15.444 -3.607 1.00 0.00 N ATOM 271 CA PRO A 18 1.745 15.207 -2.323 1.00 0.00 C ATOM 272 C PRO A 18 0.752 15.149 -1.144 1.00 0.00 C ATOM 273 O PRO A 18 1.005 14.474 -0.163 1.00 0.00 O ATOM 274 CB PRO A 18 2.683 16.405 -2.197 1.00 0.00 C ATOM 275 CG PRO A 18 2.054 17.482 -3.020 1.00 0.00 C ATOM 276 CD PRO A 18 1.282 16.803 -4.122 1.00 0.00 C ATOM 0 HA PRO A 18 2.276 14.255 -2.304 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.789 16.715 -1.157 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.682 16.163 -2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.393 18.097 -2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.814 18.144 -3.434 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.348 17.323 -4.333 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.851 16.780 -5.051 1.00 0.00 H new ATOM 284 N SER A 19 -0.375 15.836 -1.223 1.00 0.00 N ATOM 285 CA SER A 19 -1.358 15.782 -0.088 1.00 0.00 C ATOM 286 C SER A 19 -2.385 14.665 -0.334 1.00 0.00 C ATOM 287 O SER A 19 -2.703 13.910 0.563 1.00 0.00 O ATOM 288 CB SER A 19 -2.049 17.151 -0.054 1.00 0.00 C ATOM 289 OG SER A 19 -2.667 17.334 1.213 1.00 0.00 O ATOM 0 H SER A 19 -0.650 16.421 -2.012 1.00 0.00 H new ATOM 0 HA SER A 19 -0.865 15.568 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.322 17.943 -0.235 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.794 17.215 -0.847 1.00 0.00 H new ATOM 0 HG SER A 19 -3.108 18.209 1.239 1.00 0.00 H new ATOM 295 N VAL A 20 -2.906 14.546 -1.541 1.00 0.00 N ATOM 296 CA VAL A 20 -3.917 13.456 -1.815 1.00 0.00 C ATOM 297 C VAL A 20 -3.293 12.080 -1.523 1.00 0.00 C ATOM 298 O VAL A 20 -3.854 11.291 -0.786 1.00 0.00 O ATOM 299 CB VAL A 20 -4.299 13.573 -3.306 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.266 12.444 -3.699 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.970 14.930 -3.548 1.00 0.00 C ATOM 0 H VAL A 20 -2.681 15.144 -2.336 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.798 13.560 -1.181 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.398 13.490 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.527 12.539 -4.753 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.788 11.479 -3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.170 12.512 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.242 15.019 -4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.867 15.007 -2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.279 15.730 -3.283 1.00 0.00 H new ATOM 311 N ARG A 21 -2.136 11.781 -2.087 1.00 0.00 N ATOM 312 CA ARG A 21 -1.500 10.440 -1.813 1.00 0.00 C ATOM 313 C ARG A 21 -1.268 10.280 -0.303 1.00 0.00 C ATOM 314 O ARG A 21 -1.661 9.288 0.283 1.00 0.00 O ATOM 315 CB ARG A 21 -0.158 10.418 -2.562 1.00 0.00 C ATOM 316 CG ARG A 21 -0.400 10.097 -4.039 1.00 0.00 C ATOM 317 CD ARG A 21 0.800 10.562 -4.868 1.00 0.00 C ATOM 318 NE ARG A 21 1.935 9.712 -4.416 1.00 0.00 N ATOM 319 CZ ARG A 21 2.499 8.879 -5.249 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.795 9.267 -6.459 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.767 7.660 -4.870 1.00 0.00 N ATOM 0 H ARG A 21 -1.614 12.394 -2.713 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.140 9.623 -2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.340 11.383 -2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.504 9.673 -2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.551 9.025 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.308 10.591 -4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.614 10.437 -5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.008 11.619 -4.702 1.00 0.00 H new ATOM 0 HE ARG A 21 2.272 9.780 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.586 10.221 -6.754 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.235 8.617 -7.110 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.536 7.358 -3.924 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.207 7.009 -5.520 1.00 0.00 H new ATOM 335 N LYS A 22 -0.655 11.257 0.341 1.00 0.00 N ATOM 336 CA LYS A 22 -0.439 11.141 1.829 1.00 0.00 C ATOM 337 C LYS A 22 -1.806 11.047 2.524 1.00 0.00 C ATOM 338 O LYS A 22 -1.982 10.271 3.444 1.00 0.00 O ATOM 339 CB LYS A 22 0.307 12.408 2.279 1.00 0.00 C ATOM 340 CG LYS A 22 1.816 12.169 2.194 1.00 0.00 C ATOM 341 CD LYS A 22 2.559 13.410 2.691 1.00 0.00 C ATOM 342 CE LYS A 22 2.451 13.495 4.215 1.00 0.00 C ATOM 343 NZ LYS A 22 2.406 14.953 4.519 1.00 0.00 N ATOM 0 H LYS A 22 -0.302 12.112 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 22 0.140 10.254 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.026 13.252 1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.026 12.665 3.300 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.092 11.302 2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.102 11.948 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.606 13.364 2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.137 14.306 2.236 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.555 12.989 4.576 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.303 13.017 4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.332 15.091 5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.274 15.407 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.581 15.380 4.052 1.00 0.00 H new ATOM 357 N THR A 23 -2.792 11.810 2.072 1.00 0.00 N ATOM 358 CA THR A 23 -4.162 11.718 2.706 1.00 0.00 C ATOM 359 C THR A 23 -4.618 10.247 2.684 1.00 0.00 C ATOM 360 O THR A 23 -5.135 9.739 3.660 1.00 0.00 O ATOM 361 CB THR A 23 -5.101 12.593 1.850 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.665 13.943 1.906 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.534 12.503 2.377 1.00 0.00 C ATOM 0 H THR A 23 -2.709 12.479 1.307 1.00 0.00 H new ATOM 0 HA THR A 23 -4.163 12.060 3.741 1.00 0.00 H new ATOM 0 HB THR A 23 -5.078 12.237 0.820 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.864 14.051 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.187 13.125 1.764 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.873 11.468 2.334 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.565 12.852 3.409 1.00 0.00 H new ATOM 371 N HIS A 24 -4.390 9.553 1.584 1.00 0.00 N ATOM 372 CA HIS A 24 -4.777 8.102 1.527 1.00 0.00 C ATOM 373 C HIS A 24 -3.949 7.327 2.570 1.00 0.00 C ATOM 374 O HIS A 24 -4.453 6.437 3.229 1.00 0.00 O ATOM 375 CB HIS A 24 -4.435 7.609 0.105 1.00 0.00 C ATOM 376 CG HIS A 24 -4.770 6.145 -0.012 1.00 0.00 C ATOM 377 ND1 HIS A 24 -6.051 5.691 -0.286 1.00 0.00 N ATOM 378 CD2 HIS A 24 -4.001 5.021 0.149 1.00 0.00 C ATOM 379 CE1 HIS A 24 -6.012 4.345 -0.274 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.784 3.886 -0.012 1.00 0.00 N ATOM 0 H HIS A 24 -3.959 9.924 0.737 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.835 7.953 1.742 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.995 8.182 -0.635 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.377 7.769 -0.102 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.872 6.270 -0.464 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.944 5.019 0.368 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.869 3.713 -0.454 1.00 0.00 H new ATOM 388 N CYS A 25 -2.679 7.659 2.722 1.00 0.00 N ATOM 389 CA CYS A 25 -1.829 6.936 3.721 1.00 0.00 C ATOM 390 C CYS A 25 -1.824 7.696 5.059 1.00 0.00 C ATOM 391 O CYS A 25 -0.779 8.073 5.558 1.00 0.00 O ATOM 392 CB CYS A 25 -0.421 6.914 3.115 1.00 0.00 C ATOM 393 SG CYS A 25 0.553 5.601 3.890 1.00 0.00 S ATOM 0 H CYS A 25 -2.203 8.394 2.199 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.199 5.931 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.480 6.750 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.065 7.878 3.265 1.00 0.00 H new ATOM 0 HG CYS A 25 1.746 5.583 3.373 1.00 0.00 H new ATOM 399 N SER A 26 -2.981 7.927 5.646 1.00 0.00 N ATOM 400 CA SER A 26 -3.022 8.663 6.948 1.00 0.00 C ATOM 401 C SER A 26 -3.497 7.735 8.078 1.00 0.00 C ATOM 402 O SER A 26 -4.224 8.155 8.959 1.00 0.00 O ATOM 403 CB SER A 26 -4.024 9.798 6.734 1.00 0.00 C ATOM 404 OG SER A 26 -3.333 10.953 6.277 1.00 0.00 O ATOM 0 H SER A 26 -3.888 7.639 5.280 1.00 0.00 H new ATOM 0 HA SER A 26 -2.039 9.034 7.237 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.779 9.500 6.007 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.547 10.017 7.665 1.00 0.00 H new ATOM 0 HG SER A 26 -2.926 10.767 5.405 1.00 0.00 H new ATOM 410 N GLY A 27 -3.095 6.478 8.068 1.00 0.00 N ATOM 411 CA GLY A 27 -3.535 5.547 9.150 1.00 0.00 C ATOM 412 C GLY A 27 -2.502 4.430 9.336 1.00 0.00 C ATOM 413 O GLY A 27 -2.156 3.744 8.391 1.00 0.00 O ATOM 0 H GLY A 27 -2.486 6.066 7.361 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.661 6.096 10.083 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.505 5.118 8.899 1.00 0.00 H new ATOM 417 N ARG A 28 -2.017 4.218 10.545 1.00 0.00 N ATOM 418 CA ARG A 28 -1.017 3.108 10.762 1.00 0.00 C ATOM 419 C ARG A 28 -1.592 1.767 10.256 1.00 0.00 C ATOM 420 O ARG A 28 -0.852 0.891 9.851 1.00 0.00 O ATOM 421 CB ARG A 28 -0.758 3.040 12.276 1.00 0.00 C ATOM 422 CG ARG A 28 0.288 1.962 12.573 1.00 0.00 C ATOM 423 CD ARG A 28 0.200 1.552 14.045 1.00 0.00 C ATOM 424 NE ARG A 28 0.904 2.634 14.789 1.00 0.00 N ATOM 425 CZ ARG A 28 0.295 3.262 15.757 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.289 2.586 16.708 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.271 4.567 15.774 1.00 0.00 N ATOM 0 H ARG A 28 -2.264 4.754 11.377 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.093 3.297 10.215 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.411 4.007 12.639 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.685 2.816 12.804 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.123 1.095 11.933 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.286 2.338 12.349 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.837 1.461 14.368 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.673 0.585 14.214 1.00 0.00 H new ATOM 0 HE ARG A 28 1.862 2.884 14.542 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.269 1.566 16.695 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.765 3.077 17.465 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.728 5.095 15.031 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.205 5.059 16.530 1.00 0.00 H new ATOM 441 N LYS A 29 -2.907 1.597 10.265 1.00 0.00 N ATOM 442 CA LYS A 29 -3.496 0.301 9.767 1.00 0.00 C ATOM 443 C LYS A 29 -3.067 0.041 8.313 1.00 0.00 C ATOM 444 O LYS A 29 -2.884 -1.095 7.920 1.00 0.00 O ATOM 445 CB LYS A 29 -5.024 0.448 9.845 1.00 0.00 C ATOM 446 CG LYS A 29 -5.500 0.105 11.258 1.00 0.00 C ATOM 447 CD LYS A 29 -5.538 -1.414 11.431 1.00 0.00 C ATOM 448 CE LYS A 29 -6.034 -1.757 12.837 1.00 0.00 C ATOM 449 NZ LYS A 29 -4.832 -1.644 13.707 1.00 0.00 N ATOM 0 H LYS A 29 -3.583 2.288 10.590 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.149 -0.538 10.370 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.315 1.467 9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.501 -0.211 9.120 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.831 0.549 11.996 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.490 0.526 11.431 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.195 -1.859 10.684 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.545 -1.833 11.272 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.819 -1.072 13.157 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.454 -2.762 12.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.485 -2.595 13.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.088 -1.119 13.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.082 -1.139 14.581 1.00 0.00 H new ATOM 463 N HIS A 30 -2.911 1.078 7.501 1.00 0.00 N ATOM 464 CA HIS A 30 -2.495 0.856 6.061 1.00 0.00 C ATOM 465 C HIS A 30 -1.272 -0.077 5.981 1.00 0.00 C ATOM 466 O HIS A 30 -1.235 -0.978 5.165 1.00 0.00 O ATOM 467 CB HIS A 30 -2.134 2.235 5.488 1.00 0.00 C ATOM 468 CG HIS A 30 -2.191 2.179 3.987 1.00 0.00 C ATOM 469 ND1 HIS A 30 -1.049 2.083 3.205 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.245 2.193 3.110 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.443 2.042 1.918 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.772 2.105 1.804 1.00 0.00 N ATOM 0 H HIS A 30 -3.051 2.053 7.767 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.302 0.387 5.499 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.826 2.990 5.862 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.136 2.528 5.815 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.087 2.050 3.543 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.286 2.262 3.390 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.766 1.967 1.080 1.00 0.00 H new ATOM 480 N LYS A 31 -0.275 0.119 6.826 1.00 0.00 N ATOM 481 CA LYS A 31 0.927 -0.791 6.777 1.00 0.00 C ATOM 482 C LYS A 31 0.481 -2.231 7.061 1.00 0.00 C ATOM 483 O LYS A 31 0.728 -3.124 6.274 1.00 0.00 O ATOM 484 CB LYS A 31 1.903 -0.309 7.862 1.00 0.00 C ATOM 485 CG LYS A 31 3.334 -0.662 7.454 1.00 0.00 C ATOM 486 CD LYS A 31 4.172 -0.920 8.707 1.00 0.00 C ATOM 487 CE LYS A 31 5.617 -1.222 8.303 1.00 0.00 C ATOM 488 NZ LYS A 31 6.371 -1.283 9.587 1.00 0.00 N ATOM 0 H LYS A 31 -0.241 0.854 7.533 1.00 0.00 H new ATOM 0 HA LYS A 31 1.407 -0.768 5.798 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.808 0.768 7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.660 -0.775 8.817 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.334 -1.545 6.815 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.769 0.151 6.873 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.141 -0.050 9.363 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.758 -1.758 9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.686 -2.164 7.759 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.014 -0.446 7.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.372 -1.487 9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.293 -0.370 10.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.975 -2.035 10.187 1.00 0.00 H new ATOM 502 N GLU A 32 -0.204 -2.463 8.167 1.00 0.00 N ATOM 503 CA GLU A 32 -0.686 -3.861 8.460 1.00 0.00 C ATOM 504 C GLU A 32 -1.619 -4.320 7.325 1.00 0.00 C ATOM 505 O GLU A 32 -1.582 -5.463 6.912 1.00 0.00 O ATOM 506 CB GLU A 32 -1.457 -3.800 9.789 1.00 0.00 C ATOM 507 CG GLU A 32 -0.467 -3.801 10.955 1.00 0.00 C ATOM 508 CD GLU A 32 -1.229 -3.958 12.272 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.646 -2.949 12.817 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.384 -5.086 12.713 1.00 0.00 O ATOM 0 H GLU A 32 -0.446 -1.760 8.866 1.00 0.00 H new ATOM 0 HA GLU A 32 0.143 -4.565 8.531 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.074 -2.902 9.823 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.131 -4.653 9.870 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.249 -4.615 10.838 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.104 -2.873 10.962 1.00 0.00 H new ATOM 517 N ASN A 33 -2.448 -3.430 6.804 1.00 0.00 N ATOM 518 CA ASN A 33 -3.369 -3.829 5.678 1.00 0.00 C ATOM 519 C ASN A 33 -2.554 -4.394 4.499 1.00 0.00 C ATOM 520 O ASN A 33 -2.980 -5.328 3.845 1.00 0.00 O ATOM 521 CB ASN A 33 -4.108 -2.551 5.243 1.00 0.00 C ATOM 522 CG ASN A 33 -5.284 -2.292 6.193 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.225 -2.647 7.354 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.358 -1.685 5.753 1.00 0.00 N ATOM 0 H ASN A 33 -2.525 -2.459 7.106 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.068 -4.601 5.998 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.425 -1.702 5.253 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.469 -2.657 4.220 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.141 -1.512 6.384 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.412 -1.385 4.779 1.00 0.00 H new ATOM 531 N VAL A 34 -1.384 -3.843 4.221 1.00 0.00 N ATOM 532 CA VAL A 34 -0.566 -4.381 3.075 1.00 0.00 C ATOM 533 C VAL A 34 -0.189 -5.849 3.339 1.00 0.00 C ATOM 534 O VAL A 34 -0.172 -6.653 2.426 1.00 0.00 O ATOM 535 CB VAL A 34 0.695 -3.501 2.973 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.596 -4.005 1.837 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.273 -2.054 2.690 1.00 0.00 C ATOM 0 H VAL A 34 -0.969 -3.061 4.727 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.128 -4.353 2.141 1.00 0.00 H new ATOM 0 HB VAL A 34 1.248 -3.549 3.911 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.485 -3.377 1.772 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.893 -5.035 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.051 -3.961 0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.160 -1.424 2.616 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.280 -2.013 1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.361 -1.695 3.501 1.00 0.00 H new ATOM 547 N LYS A 35 0.106 -6.218 4.575 1.00 0.00 N ATOM 548 CA LYS A 35 0.470 -7.660 4.858 1.00 0.00 C ATOM 549 C LYS A 35 -0.637 -8.587 4.333 1.00 0.00 C ATOM 550 O LYS A 35 -0.358 -9.612 3.739 1.00 0.00 O ATOM 551 CB LYS A 35 0.597 -7.803 6.384 1.00 0.00 C ATOM 552 CG LYS A 35 2.061 -7.626 6.794 1.00 0.00 C ATOM 553 CD LYS A 35 2.135 -7.281 8.283 1.00 0.00 C ATOM 554 CE LYS A 35 2.312 -8.566 9.097 1.00 0.00 C ATOM 555 NZ LYS A 35 1.575 -8.321 10.366 1.00 0.00 N ATOM 0 H LYS A 35 0.111 -5.598 5.385 1.00 0.00 H new ATOM 0 HA LYS A 35 1.403 -7.932 4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.024 -7.058 6.882 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.236 -8.782 6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.619 -8.540 6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.522 -6.835 6.203 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.968 -6.603 8.469 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.227 -6.764 8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.909 -9.428 8.566 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.366 -8.772 9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.650 -9.158 10.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.985 -7.499 10.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.574 -8.135 10.156 1.00 0.00 H new ATOM 569 N ASP A 36 -1.889 -8.226 4.528 1.00 0.00 N ATOM 570 CA ASP A 36 -3.002 -9.096 4.007 1.00 0.00 C ATOM 571 C ASP A 36 -2.881 -9.261 2.478 1.00 0.00 C ATOM 572 O ASP A 36 -3.298 -10.268 1.936 1.00 0.00 O ATOM 573 CB ASP A 36 -4.321 -8.389 4.358 1.00 0.00 C ATOM 574 CG ASP A 36 -5.499 -9.274 3.949 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.040 -9.051 2.879 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.841 -10.163 4.713 1.00 0.00 O ATOM 0 H ASP A 36 -2.186 -7.381 5.017 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.959 -10.090 4.452 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.362 -8.182 5.427 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.379 -7.429 3.846 1.00 0.00 H new ATOM 581 N TYR A 37 -2.321 -8.290 1.772 1.00 0.00 N ATOM 582 CA TYR A 37 -2.199 -8.439 0.278 1.00 0.00 C ATOM 583 C TYR A 37 -1.140 -9.497 -0.067 1.00 0.00 C ATOM 584 O TYR A 37 -1.409 -10.416 -0.819 1.00 0.00 O ATOM 585 CB TYR A 37 -1.779 -7.068 -0.271 1.00 0.00 C ATOM 586 CG TYR A 37 -1.877 -7.077 -1.779 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.824 -7.589 -2.545 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.021 -6.572 -2.407 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.915 -7.598 -3.942 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.113 -6.580 -3.804 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.059 -7.093 -4.572 1.00 0.00 C ATOM 592 OH TYR A 37 -2.150 -7.101 -5.950 1.00 0.00 O ATOM 0 H TYR A 37 -1.952 -7.421 2.158 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.143 -8.763 -0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.419 -6.288 0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.759 -6.838 0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.059 -7.977 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.833 -6.176 -1.814 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.103 -7.994 -4.534 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.996 -6.191 -4.290 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.009 -6.716 -6.223 1.00 0.00 H new ATOM 602 N TYR A 38 0.060 -9.387 0.473 1.00 0.00 N ATOM 603 CA TYR A 38 1.113 -10.410 0.158 1.00 0.00 C ATOM 604 C TYR A 38 1.243 -11.448 1.294 1.00 0.00 C ATOM 605 O TYR A 38 2.322 -11.933 1.571 1.00 0.00 O ATOM 606 CB TYR A 38 2.429 -9.628 -0.083 1.00 0.00 C ATOM 607 CG TYR A 38 3.009 -9.057 1.202 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.936 -9.799 1.946 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.639 -7.776 1.632 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.486 -9.264 3.117 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.187 -7.243 2.804 1.00 0.00 C ATOM 612 CZ TYR A 38 4.110 -7.986 3.547 1.00 0.00 C ATOM 613 OH TYR A 38 4.655 -7.457 4.700 1.00 0.00 O ATOM 0 H TYR A 38 0.349 -8.643 1.108 1.00 0.00 H new ATOM 0 HA TYR A 38 0.852 -10.987 -0.729 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.161 -10.289 -0.546 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.242 -8.816 -0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.227 -10.785 1.616 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.929 -7.199 1.058 1.00 0.00 H new ATOM 0 HE1 TYR A 38 5.201 -9.837 3.689 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.897 -6.257 3.135 1.00 0.00 H new ATOM 0 HH TYR A 38 4.288 -6.562 4.855 1.00 0.00 H new ATOM 623 N GLN A 39 0.150 -11.817 1.936 1.00 0.00 N ATOM 624 CA GLN A 39 0.241 -12.841 3.036 1.00 0.00 C ATOM 625 C GLN A 39 0.071 -14.256 2.458 1.00 0.00 C ATOM 626 O GLN A 39 0.728 -15.185 2.890 1.00 0.00 O ATOM 627 CB GLN A 39 -0.895 -12.520 4.026 1.00 0.00 C ATOM 628 CG GLN A 39 -0.323 -12.361 5.438 1.00 0.00 C ATOM 629 CD GLN A 39 -0.360 -13.713 6.162 1.00 0.00 C ATOM 630 OE1 GLN A 39 -0.244 -14.747 5.535 1.00 0.00 O ATOM 631 NE2 GLN A 39 -0.517 -13.755 7.462 1.00 0.00 N ATOM 0 H GLN A 39 -0.787 -11.459 1.749 1.00 0.00 H new ATOM 0 HA GLN A 39 1.211 -12.807 3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.404 -11.605 3.725 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.638 -13.317 4.012 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.701 -11.992 5.387 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.900 -11.623 5.995 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.615 -12.889 7.992 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.541 -14.654 7.944 1.00 0.00 H new ATOM 640 N LYS A 40 -0.798 -14.430 1.485 1.00 0.00 N ATOM 641 CA LYS A 40 -0.993 -15.790 0.887 1.00 0.00 C ATOM 642 C LYS A 40 -0.503 -15.831 -0.575 1.00 0.00 C ATOM 643 O LYS A 40 -0.998 -16.610 -1.369 1.00 0.00 O ATOM 644 CB LYS A 40 -2.498 -16.021 0.930 1.00 0.00 C ATOM 645 CG LYS A 40 -2.788 -17.503 1.177 1.00 0.00 C ATOM 646 CD LYS A 40 -4.284 -17.768 1.000 1.00 0.00 C ATOM 647 CE LYS A 40 -4.728 -18.861 1.974 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.061 -19.303 1.475 1.00 0.00 N ATOM 0 H LYS A 40 -1.376 -13.692 1.083 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.430 -16.550 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.945 -15.417 1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.951 -15.704 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.215 -18.117 0.482 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.475 -17.783 2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.850 -16.854 1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.491 -18.074 -0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.018 -19.688 1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.795 -18.479 2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.432 -20.053 2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.718 -18.496 1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.965 -19.668 0.506 1.00 0.00 H new ATOM 662 N TRP A 41 0.458 -15.007 -0.941 1.00 0.00 N ATOM 663 CA TRP A 41 0.956 -15.026 -2.364 1.00 0.00 C ATOM 664 C TRP A 41 1.739 -16.321 -2.630 1.00 0.00 C ATOM 665 O TRP A 41 1.574 -16.941 -3.665 1.00 0.00 O ATOM 666 CB TRP A 41 1.873 -13.799 -2.525 1.00 0.00 C ATOM 667 CG TRP A 41 2.364 -13.696 -3.939 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.640 -13.986 -5.048 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.674 -13.265 -4.412 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.425 -13.767 -6.166 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.687 -13.321 -5.825 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.843 -12.837 -3.755 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.818 -12.965 -6.561 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.983 -12.478 -4.493 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.969 -12.542 -5.892 1.00 0.00 C ATOM 0 H TRP A 41 0.914 -14.331 -0.328 1.00 0.00 H new ATOM 0 HA TRP A 41 0.130 -14.990 -3.074 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.330 -12.893 -2.255 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.720 -13.878 -1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.617 -14.332 -5.057 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.110 -13.917 -7.125 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.864 -12.784 -2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.803 -13.016 -7.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.875 -12.151 -3.979 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.849 -12.264 -6.454 1.00 0.00 H new ATOM 686 N MET A 42 2.586 -16.739 -1.711 1.00 0.00 N ATOM 687 CA MET A 42 3.365 -17.999 -1.934 1.00 0.00 C ATOM 688 C MET A 42 3.711 -18.672 -0.591 1.00 0.00 C ATOM 689 O MET A 42 4.774 -19.241 -0.439 1.00 0.00 O ATOM 690 CB MET A 42 4.644 -17.554 -2.661 1.00 0.00 C ATOM 691 CG MET A 42 4.816 -18.364 -3.949 1.00 0.00 C ATOM 692 SD MET A 42 5.924 -17.479 -5.075 1.00 0.00 S ATOM 693 CE MET A 42 4.827 -16.082 -5.421 1.00 0.00 C ATOM 0 H MET A 42 2.768 -16.265 -0.826 1.00 0.00 H new ATOM 0 HA MET A 42 2.799 -18.731 -2.511 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.590 -16.491 -2.894 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.509 -17.695 -2.013 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.223 -19.349 -3.720 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.848 -18.522 -4.424 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.758 -15.932 -6.498 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.835 -16.290 -5.019 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.226 -15.182 -4.954 1.00 0.00 H new ATOM 703 N GLU A 43 2.823 -18.617 0.387 1.00 0.00 N ATOM 704 CA GLU A 43 3.106 -19.259 1.715 1.00 0.00 C ATOM 705 C GLU A 43 4.480 -18.826 2.258 1.00 0.00 C ATOM 706 O GLU A 43 5.200 -19.622 2.831 1.00 0.00 O ATOM 707 CB GLU A 43 3.091 -20.766 1.442 1.00 0.00 C ATOM 708 CG GLU A 43 2.987 -21.524 2.767 1.00 0.00 C ATOM 709 CD GLU A 43 1.514 -21.713 3.133 1.00 0.00 C ATOM 710 OE1 GLU A 43 1.099 -21.164 4.141 1.00 0.00 O ATOM 711 OE2 GLU A 43 0.826 -22.404 2.400 1.00 0.00 O ATOM 0 H GLU A 43 1.917 -18.154 0.318 1.00 0.00 H new ATOM 0 HA GLU A 43 2.372 -18.968 2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.250 -21.021 0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.998 -21.060 0.913 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.479 -22.493 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.501 -20.973 3.555 1.00 0.00 H new ATOM 718 N GLU A 44 4.853 -17.574 2.081 1.00 0.00 N ATOM 719 CA GLU A 44 6.178 -17.111 2.590 1.00 0.00 C ATOM 720 C GLU A 44 6.060 -15.694 3.172 1.00 0.00 C ATOM 721 O GLU A 44 4.975 -15.152 3.272 1.00 0.00 O ATOM 722 CB GLU A 44 7.093 -17.111 1.365 1.00 0.00 C ATOM 723 CG GLU A 44 7.831 -18.449 1.278 1.00 0.00 C ATOM 724 CD GLU A 44 9.148 -18.258 0.525 1.00 0.00 C ATOM 725 OE1 GLU A 44 9.101 -18.126 -0.687 1.00 0.00 O ATOM 726 OE2 GLU A 44 10.182 -18.247 1.172 1.00 0.00 O ATOM 0 H GLU A 44 4.296 -16.862 1.608 1.00 0.00 H new ATOM 0 HA GLU A 44 6.560 -17.750 3.386 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.507 -16.947 0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.809 -16.292 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.025 -18.835 2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.211 -19.186 0.767 1.00 0.00 H new ATOM 733 N GLN A 45 7.165 -15.084 3.556 1.00 0.00 N ATOM 734 CA GLN A 45 7.100 -13.703 4.126 1.00 0.00 C ATOM 735 C GLN A 45 7.775 -12.710 3.168 1.00 0.00 C ATOM 736 O GLN A 45 8.962 -12.800 2.917 1.00 0.00 O ATOM 737 CB GLN A 45 7.863 -13.777 5.452 1.00 0.00 C ATOM 738 CG GLN A 45 6.872 -13.810 6.618 1.00 0.00 C ATOM 739 CD GLN A 45 7.580 -14.328 7.877 1.00 0.00 C ATOM 740 OE1 GLN A 45 8.473 -15.146 7.786 1.00 0.00 O ATOM 741 NE2 GLN A 45 7.220 -13.886 9.058 1.00 0.00 N ATOM 0 H GLN A 45 8.101 -15.485 3.497 1.00 0.00 H new ATOM 0 HA GLN A 45 6.075 -13.363 4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.492 -14.667 5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.525 -12.917 5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.472 -12.812 6.797 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.027 -14.453 6.373 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.470 -13.199 9.139 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.690 -14.229 9.896 1.00 0.00 H new ATOM 750 N ALA A 46 7.033 -11.762 2.630 1.00 0.00 N ATOM 751 CA ALA A 46 7.646 -10.774 1.692 1.00 0.00 C ATOM 752 C ALA A 46 7.580 -9.362 2.291 1.00 0.00 C ATOM 753 O ALA A 46 6.804 -8.533 1.852 1.00 0.00 O ATOM 754 CB ALA A 46 6.803 -10.861 0.417 1.00 0.00 C ATOM 0 H ALA A 46 6.036 -11.635 2.803 1.00 0.00 H new ATOM 0 HA ALA A 46 8.698 -10.985 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.191 -10.162 -0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.849 -11.875 0.019 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.768 -10.608 0.647 1.00 0.00 H new ATOM 760 N GLN A 47 8.397 -9.071 3.285 1.00 0.00 N ATOM 761 CA GLN A 47 8.373 -7.701 3.890 1.00 0.00 C ATOM 762 C GLN A 47 9.595 -6.892 3.422 1.00 0.00 C ATOM 763 O GLN A 47 10.151 -6.114 4.175 1.00 0.00 O ATOM 764 CB GLN A 47 8.415 -7.915 5.408 1.00 0.00 C ATOM 765 CG GLN A 47 7.425 -6.965 6.087 1.00 0.00 C ATOM 766 CD GLN A 47 8.137 -5.654 6.446 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.728 -5.546 7.502 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.111 -4.646 5.609 1.00 0.00 N ATOM 0 H GLN A 47 9.070 -9.718 3.696 1.00 0.00 H new ATOM 0 HA GLN A 47 7.486 -7.142 3.592 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.165 -8.949 5.647 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.423 -7.736 5.783 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.584 -6.764 5.423 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.018 -7.428 6.986 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.616 -4.733 4.721 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.586 -3.775 5.845 1.00 0.00 H new ATOM 777 N SER A 48 10.014 -7.058 2.182 1.00 0.00 N ATOM 778 CA SER A 48 11.189 -6.287 1.674 1.00 0.00 C ATOM 779 C SER A 48 10.725 -5.303 0.589 1.00 0.00 C ATOM 780 O SER A 48 10.950 -4.111 0.694 1.00 0.00 O ATOM 781 CB SER A 48 12.137 -7.332 1.086 1.00 0.00 C ATOM 782 OG SER A 48 11.378 -8.333 0.419 1.00 0.00 O ATOM 0 H SER A 48 9.590 -7.694 1.507 1.00 0.00 H new ATOM 0 HA SER A 48 11.676 -5.705 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.830 -6.860 0.389 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.737 -7.781 1.877 1.00 0.00 H new ATOM 0 HG SER A 48 11.983 -9.004 0.039 1.00 0.00 H new ATOM 788 N LEU A 49 10.068 -5.786 -0.450 1.00 0.00 N ATOM 789 CA LEU A 49 9.585 -4.849 -1.527 1.00 0.00 C ATOM 790 C LEU A 49 8.582 -3.818 -0.961 1.00 0.00 C ATOM 791 O LEU A 49 8.397 -2.765 -1.543 1.00 0.00 O ATOM 792 CB LEU A 49 8.916 -5.715 -2.615 1.00 0.00 C ATOM 793 CG LEU A 49 7.709 -6.473 -2.033 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.483 -6.255 -2.924 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.022 -7.974 -1.965 1.00 0.00 C ATOM 0 H LEU A 49 9.849 -6.771 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 49 10.421 -4.283 -1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.592 -5.084 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.638 -6.424 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 49 7.504 -6.097 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.631 -6.793 -2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.252 -5.191 -2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.692 -6.626 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.165 -8.506 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.233 -8.347 -2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.891 -8.136 -1.327 1.00 0.00 H new ATOM 807 N ILE A 50 7.938 -4.089 0.165 1.00 0.00 N ATOM 808 CA ILE A 50 6.969 -3.079 0.727 1.00 0.00 C ATOM 809 C ILE A 50 7.745 -1.829 1.178 1.00 0.00 C ATOM 810 O ILE A 50 7.310 -0.715 0.953 1.00 0.00 O ATOM 811 CB ILE A 50 6.273 -3.753 1.931 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.469 -4.973 1.451 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.332 -2.757 2.623 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.389 -4.545 0.450 1.00 0.00 C ATOM 0 H ILE A 50 8.040 -4.947 0.707 1.00 0.00 H new ATOM 0 HA ILE A 50 6.232 -2.768 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 50 7.034 -4.077 2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.138 -5.697 0.986 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.006 -5.469 2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.847 -3.243 3.470 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.905 -1.900 2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.574 -2.420 1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.830 -5.421 0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.709 -3.839 0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.859 -4.070 -0.411 1.00 0.00 H new ATOM 826 N ASP A 51 8.892 -2.002 1.807 1.00 0.00 N ATOM 827 CA ASP A 51 9.680 -0.797 2.257 1.00 0.00 C ATOM 828 C ASP A 51 10.070 0.050 1.035 1.00 0.00 C ATOM 829 O ASP A 51 9.994 1.263 1.069 1.00 0.00 O ATOM 830 CB ASP A 51 10.943 -1.321 2.961 1.00 0.00 C ATOM 831 CG ASP A 51 11.337 -0.360 4.084 1.00 0.00 C ATOM 832 OD1 ASP A 51 12.393 0.241 3.980 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.574 -0.242 5.029 1.00 0.00 O ATOM 0 H ASP A 51 9.311 -2.906 2.025 1.00 0.00 H new ATOM 0 HA ASP A 51 9.094 -0.173 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.760 -2.316 3.367 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.759 -1.414 2.245 1.00 0.00 H new ATOM 838 N LYS A 52 10.482 -0.579 -0.050 1.00 0.00 N ATOM 839 CA LYS A 52 10.866 0.216 -1.273 1.00 0.00 C ATOM 840 C LYS A 52 9.666 1.046 -1.764 1.00 0.00 C ATOM 841 O LYS A 52 9.833 2.162 -2.223 1.00 0.00 O ATOM 842 CB LYS A 52 11.281 -0.798 -2.351 1.00 0.00 C ATOM 843 CG LYS A 52 12.297 -0.153 -3.296 1.00 0.00 C ATOM 844 CD LYS A 52 12.850 -1.211 -4.252 1.00 0.00 C ATOM 845 CE LYS A 52 14.216 -0.762 -4.777 1.00 0.00 C ATOM 846 NZ LYS A 52 13.912 0.297 -5.780 1.00 0.00 N ATOM 0 H LYS A 52 10.568 -1.591 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 52 11.680 0.906 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.713 -1.683 -1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.406 -1.128 -2.911 1.00 0.00 H new ATOM 0 HG2 LYS A 52 11.825 0.651 -3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.109 0.294 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.943 -2.168 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.161 -1.361 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.841 -0.376 -3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.757 -1.592 -5.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.421 0.094 -6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.889 0.315 -5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.213 1.221 -5.411 1.00 0.00 H new ATOM 860 N THR A 53 8.458 0.522 -1.671 1.00 0.00 N ATOM 861 CA THR A 53 7.266 1.313 -2.139 1.00 0.00 C ATOM 862 C THR A 53 6.787 2.253 -1.021 1.00 0.00 C ATOM 863 O THR A 53 6.436 3.389 -1.277 1.00 0.00 O ATOM 864 CB THR A 53 6.171 0.290 -2.482 1.00 0.00 C ATOM 865 OG1 THR A 53 6.682 -0.650 -3.418 1.00 0.00 O ATOM 866 CG2 THR A 53 4.966 1.012 -3.086 1.00 0.00 C ATOM 0 H THR A 53 8.249 -0.404 -1.297 1.00 0.00 H new ATOM 0 HA THR A 53 7.512 1.928 -3.004 1.00 0.00 H new ATOM 0 HB THR A 53 5.861 -0.230 -1.576 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.200 -1.334 -2.945 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.191 0.285 -3.329 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.576 1.733 -2.367 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.271 1.533 -3.993 1.00 0.00 H new ATOM 874 N THR A 54 6.779 1.800 0.218 1.00 0.00 N ATOM 875 CA THR A 54 6.324 2.703 1.336 1.00 0.00 C ATOM 876 C THR A 54 7.342 3.837 1.536 1.00 0.00 C ATOM 877 O THR A 54 6.968 4.971 1.770 1.00 0.00 O ATOM 878 CB THR A 54 6.235 1.838 2.603 1.00 0.00 C ATOM 879 OG1 THR A 54 7.468 1.161 2.800 1.00 0.00 O ATOM 880 CG2 THR A 54 5.110 0.814 2.446 1.00 0.00 C ATOM 0 H THR A 54 7.062 0.862 0.501 1.00 0.00 H new ATOM 0 HA THR A 54 5.358 3.155 1.109 1.00 0.00 H new ATOM 0 HB THR A 54 6.027 2.474 3.463 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.442 0.294 2.343 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.048 0.201 3.345 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.164 1.333 2.295 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.316 0.177 1.586 1.00 0.00 H new ATOM 888 N ALA A 55 8.628 3.548 1.441 1.00 0.00 N ATOM 889 CA ALA A 55 9.657 4.639 1.626 1.00 0.00 C ATOM 890 C ALA A 55 9.408 5.787 0.631 1.00 0.00 C ATOM 891 O ALA A 55 9.611 6.943 0.957 1.00 0.00 O ATOM 892 CB ALA A 55 11.030 4.002 1.359 1.00 0.00 C ATOM 0 H ALA A 55 9.006 2.621 1.247 1.00 0.00 H new ATOM 0 HA ALA A 55 9.603 5.056 2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.810 4.754 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.197 3.188 2.065 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.058 3.611 0.342 1.00 0.00 H new ATOM 898 N ALA A 56 8.965 5.489 -0.576 1.00 0.00 N ATOM 899 CA ALA A 56 8.706 6.588 -1.570 1.00 0.00 C ATOM 900 C ALA A 56 7.254 7.088 -1.449 1.00 0.00 C ATOM 901 O ALA A 56 6.993 8.265 -1.607 1.00 0.00 O ATOM 902 CB ALA A 56 8.947 5.979 -2.959 1.00 0.00 C ATOM 0 H ALA A 56 8.774 4.545 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 56 9.359 7.443 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.773 6.736 -3.723 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.975 5.624 -3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.264 5.143 -3.113 1.00 0.00 H new ATOM 908 N PHE A 57 6.304 6.209 -1.174 1.00 0.00 N ATOM 909 CA PHE A 57 4.864 6.663 -1.049 1.00 0.00 C ATOM 910 C PHE A 57 4.746 7.877 -0.104 1.00 0.00 C ATOM 911 O PHE A 57 3.928 8.751 -0.321 1.00 0.00 O ATOM 912 CB PHE A 57 4.077 5.475 -0.465 1.00 0.00 C ATOM 913 CG PHE A 57 3.408 4.699 -1.579 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.149 4.285 -2.695 1.00 0.00 C ATOM 915 CD2 PHE A 57 2.046 4.391 -1.492 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.526 3.564 -3.720 1.00 0.00 C ATOM 917 CE2 PHE A 57 1.423 3.670 -2.517 1.00 0.00 C ATOM 918 CZ PHE A 57 2.163 3.257 -3.632 1.00 0.00 C ATOM 0 H PHE A 57 6.458 5.211 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 57 4.476 6.967 -2.021 1.00 0.00 H new ATOM 0 HB2 PHE A 57 4.749 4.822 0.092 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.327 5.836 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.200 4.522 -2.764 1.00 0.00 H new ATOM 0 HD2 PHE A 57 1.475 4.710 -0.633 1.00 0.00 H new ATOM 0 HE1 PHE A 57 4.097 3.244 -4.579 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.372 3.432 -2.448 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.682 2.702 -4.424 1.00 0.00 H new ATOM 928 N GLN A 58 5.550 7.940 0.939 1.00 0.00 N ATOM 929 CA GLN A 58 5.466 9.103 1.880 1.00 0.00 C ATOM 930 C GLN A 58 6.705 10.001 1.733 1.00 0.00 C ATOM 931 O GLN A 58 6.584 11.196 1.538 1.00 0.00 O ATOM 932 CB GLN A 58 5.411 8.491 3.282 1.00 0.00 C ATOM 933 CG GLN A 58 3.953 8.371 3.731 1.00 0.00 C ATOM 934 CD GLN A 58 3.870 8.553 5.252 1.00 0.00 C ATOM 935 OE1 GLN A 58 4.686 9.241 5.835 1.00 0.00 O ATOM 936 NE2 GLN A 58 2.915 7.964 5.931 1.00 0.00 N ATOM 0 H GLN A 58 6.254 7.240 1.175 1.00 0.00 H new ATOM 0 HA GLN A 58 4.595 9.727 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.884 7.509 3.280 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.968 9.112 3.983 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.344 9.124 3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.553 7.397 3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.228 7.386 5.448 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.860 8.084 6.942 1.00 0.00 H new ATOM 945 N GLN A 59 7.896 9.443 1.827 1.00 0.00 N ATOM 946 CA GLN A 59 9.127 10.280 1.692 1.00 0.00 C ATOM 947 C GLN A 59 9.918 9.865 0.440 1.00 0.00 C ATOM 948 O GLN A 59 11.009 9.335 0.539 1.00 0.00 O ATOM 949 CB GLN A 59 9.938 10.003 2.961 1.00 0.00 C ATOM 950 CG GLN A 59 10.728 11.256 3.348 1.00 0.00 C ATOM 951 CD GLN A 59 9.755 12.376 3.737 1.00 0.00 C ATOM 952 OE1 GLN A 59 8.828 12.152 4.489 1.00 0.00 O ATOM 953 NE2 GLN A 59 9.923 13.585 3.255 1.00 0.00 N ATOM 0 H GLN A 59 8.062 8.450 1.990 1.00 0.00 H new ATOM 0 HA GLN A 59 8.896 11.340 1.582 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.272 9.714 3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 59 10.619 9.168 2.795 1.00 0.00 H new ATOM 0 HG2 GLN A 59 11.396 11.035 4.181 1.00 0.00 H new ATOM 0 HG3 GLN A 59 11.353 11.576 2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 59 10.700 13.779 2.623 1.00 0.00 H new ATOM 0 HE22 GLN A 59 9.277 14.331 3.512 1.00 0.00 H new ATOM 962 N GLY A 60 9.380 10.103 -0.740 1.00 0.00 N ATOM 963 CA GLY A 60 10.108 9.721 -1.986 1.00 0.00 C ATOM 964 C GLY A 60 10.500 10.987 -2.761 1.00 0.00 C ATOM 965 O GLY A 60 10.000 11.232 -3.842 1.00 0.00 O ATOM 0 H GLY A 60 8.472 10.544 -0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.999 9.144 -1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.478 9.083 -2.606 1.00 0.00 H new ATOM 969 N LYS A 61 11.390 11.796 -2.221 1.00 0.00 N ATOM 970 CA LYS A 61 11.803 13.040 -2.937 1.00 0.00 C ATOM 971 C LYS A 61 13.329 13.176 -2.926 1.00 0.00 C ATOM 972 O LYS A 61 13.850 13.849 -3.799 1.00 0.00 O ATOM 973 CB LYS A 61 11.157 14.182 -2.152 1.00 0.00 C ATOM 974 CG LYS A 61 9.697 14.334 -2.580 1.00 0.00 C ATOM 975 CD LYS A 61 9.019 15.400 -1.716 1.00 0.00 C ATOM 976 CE LYS A 61 7.548 15.031 -1.510 1.00 0.00 C ATOM 977 NZ LYS A 61 6.833 15.644 -2.664 1.00 0.00 N ATOM 978 OXT LYS A 61 13.948 12.603 -2.045 1.00 0.00 O ATOM 0 H LYS A 61 11.843 11.644 -1.320 1.00 0.00 H new ATOM 0 HA LYS A 61 11.493 13.037 -3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.214 13.980 -1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 61 11.698 15.111 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.643 14.615 -3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 61 9.176 13.382 -2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 61 9.524 15.478 -0.753 1.00 0.00 H new ATOM 0 HD3 LYS A 61 9.096 16.376 -2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.411 13.950 -1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.173 15.418 -0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.817 15.435 -2.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.976 16.674 -2.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.207 15.252 -3.552 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.946 2.084 0.187 1.00 0.00 ZN