USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 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 38 TYR OH : rot 180:sc= -0.48 USER MOD Set 1.2: A 47 GLN : amide:sc= 0 X(o=-0.48,f=-0.48) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 163:sc= 0.184 (180deg=0.134) USER MOD Single : A 3 LYS NZ :NH3+ -114:sc= -0.0194 (180deg=-0.703) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00259 USER MOD Single : A 12 TYR OH : rot 150:sc=-0.00685 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.94! K(o=-2.9!,f=-2.3) USER MOD Single : A 17 SER OG : rot 180:sc= -1.43! 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 52:sc= 0.805 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 71:sc= 1.21 USER MOD Single : A 29 LYS NZ :NH3+ 139:sc= -0.0793 (180deg=-0.27) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0829 K(o=-0.083,f=-1.8!) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -0.11 (180deg=-0.35) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 136:sc= -4.29! (180deg=-5.51!) USER MOD Single : A 45 GLN : amide:sc= -0.128 K(o=-0.13,f=-2.3!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -116:sc= -0.0293 (180deg=-0.385) USER MOD Single : A 53 THR OG1 : rot 79:sc= 1.27 USER MOD Single : A 54 THR OG1 : rot -119:sc= 0.178 USER MOD Single : A 58 GLN : amide:sc= 0.195 X(o=0.19,f=0) USER MOD Single : A 59 GLN : amide:sc= 0.00733 X(o=0.0073,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.524 11.439 -17.344 1.00 0.00 N ATOM 2 CA MET A 1 -6.719 12.345 -16.174 1.00 0.00 C ATOM 3 C MET A 1 -5.737 11.977 -15.049 1.00 0.00 C ATOM 4 O MET A 1 -5.275 10.855 -14.983 1.00 0.00 O ATOM 5 CB MET A 1 -8.164 12.108 -15.727 1.00 0.00 C ATOM 6 CG MET A 1 -9.054 13.246 -16.232 1.00 0.00 C ATOM 7 SD MET A 1 -9.481 12.954 -17.967 1.00 0.00 S ATOM 8 CE MET A 1 -10.965 11.961 -17.670 1.00 0.00 C ATOM 0 H1 MET A 1 -7.354 11.494 -17.968 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.675 11.729 -17.870 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.406 10.461 -17.010 1.00 0.00 H new ATOM 0 HA MET A 1 -6.537 13.390 -16.424 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.523 11.154 -16.114 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.214 12.050 -14.640 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.960 13.308 -15.629 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.536 14.200 -16.129 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.402 11.665 -18.624 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.699 11.070 -17.101 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.689 12.549 -17.106 1.00 0.00 H new ATOM 20 N PRO A 2 -5.443 12.934 -14.192 1.00 0.00 N ATOM 21 CA PRO A 2 -4.502 12.674 -13.073 1.00 0.00 C ATOM 22 C PRO A 2 -5.166 11.794 -12.000 1.00 0.00 C ATOM 23 O PRO A 2 -6.041 12.244 -11.284 1.00 0.00 O ATOM 24 CB PRO A 2 -4.205 14.066 -12.520 1.00 0.00 C ATOM 25 CG PRO A 2 -5.388 14.896 -12.900 1.00 0.00 C ATOM 26 CD PRO A 2 -5.941 14.320 -14.178 1.00 0.00 C ATOM 0 HA PRO A 2 -3.604 12.143 -13.389 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.072 14.041 -11.438 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.286 14.471 -12.944 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.141 14.878 -12.112 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.099 15.938 -13.040 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.030 14.352 -14.191 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.595 14.877 -15.049 1.00 0.00 H new ATOM 34 N LYS A 3 -4.758 10.546 -11.880 1.00 0.00 N ATOM 35 CA LYS A 3 -5.370 9.653 -10.851 1.00 0.00 C ATOM 36 C LYS A 3 -4.284 8.791 -10.185 1.00 0.00 C ATOM 37 O LYS A 3 -3.288 8.464 -10.803 1.00 0.00 O ATOM 38 CB LYS A 3 -6.353 8.770 -11.623 1.00 0.00 C ATOM 39 CG LYS A 3 -7.428 9.643 -12.280 1.00 0.00 C ATOM 40 CD LYS A 3 -8.789 8.946 -12.188 1.00 0.00 C ATOM 41 CE LYS A 3 -9.066 8.186 -13.487 1.00 0.00 C ATOM 42 NZ LYS A 3 -9.486 9.232 -14.460 1.00 0.00 N ATOM 0 H LYS A 3 -4.031 10.115 -12.450 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.864 10.215 -10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.822 8.197 -12.383 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.818 8.051 -10.948 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.472 10.614 -11.787 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.173 9.827 -13.324 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.800 8.258 -11.343 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.574 9.681 -12.011 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.177 7.658 -13.833 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.847 7.438 -13.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.482 9.084 -14.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.377 10.172 -14.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.893 9.172 -15.312 1.00 0.00 H new ATOM 56 N PHE A 4 -4.465 8.418 -8.935 1.00 0.00 N ATOM 57 CA PHE A 4 -3.435 7.576 -8.248 1.00 0.00 C ATOM 58 C PHE A 4 -3.954 6.136 -8.088 1.00 0.00 C ATOM 59 O PHE A 4 -5.142 5.888 -8.183 1.00 0.00 O ATOM 60 CB PHE A 4 -3.211 8.239 -6.879 1.00 0.00 C ATOM 61 CG PHE A 4 -2.213 7.439 -6.074 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.851 7.488 -6.394 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.653 6.647 -5.009 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.070 6.745 -5.648 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.733 5.903 -4.261 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.370 5.953 -4.580 1.00 0.00 C ATOM 0 H PHE A 4 -5.277 8.660 -8.367 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.505 7.515 -8.814 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.848 9.258 -7.014 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.156 8.306 -6.339 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.511 8.099 -7.217 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.704 6.609 -4.763 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.121 6.782 -5.896 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.074 5.291 -3.439 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.341 5.381 -4.003 1.00 0.00 H new ATOM 76 N TYR A 5 -3.075 5.181 -7.853 1.00 0.00 N ATOM 77 CA TYR A 5 -3.525 3.765 -7.699 1.00 0.00 C ATOM 78 C TYR A 5 -2.778 3.093 -6.532 1.00 0.00 C ATOM 79 O TYR A 5 -1.583 3.258 -6.384 1.00 0.00 O ATOM 80 CB TYR A 5 -3.164 3.101 -9.034 1.00 0.00 C ATOM 81 CG TYR A 5 -3.513 1.628 -9.002 1.00 0.00 C ATOM 82 CD1 TYR A 5 -2.559 0.677 -9.380 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.789 1.216 -8.596 1.00 0.00 C ATOM 84 CE1 TYR A 5 -2.879 -0.685 -9.352 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.109 -0.147 -8.568 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.154 -1.097 -8.947 1.00 0.00 C ATOM 87 OH TYR A 5 -4.469 -2.440 -8.919 1.00 0.00 O ATOM 0 H TYR A 5 -2.070 5.327 -7.763 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.589 3.683 -7.475 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.699 3.591 -9.847 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.099 3.225 -9.233 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.575 0.994 -9.693 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.526 1.950 -8.305 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.142 -1.419 -9.643 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.092 -0.465 -8.254 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.393 -2.553 -8.613 1.00 0.00 H new ATOM 97 N CYS A 6 -3.471 2.328 -5.709 1.00 0.00 N ATOM 98 CA CYS A 6 -2.788 1.647 -4.568 1.00 0.00 C ATOM 99 C CYS A 6 -2.962 0.124 -4.683 1.00 0.00 C ATOM 100 O CYS A 6 -3.937 -0.425 -4.209 1.00 0.00 O ATOM 101 CB CYS A 6 -3.483 2.167 -3.306 1.00 0.00 C ATOM 102 SG CYS A 6 -2.543 1.646 -1.849 1.00 0.00 S ATOM 0 H CYS A 6 -4.473 2.151 -5.783 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.717 1.851 -4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.554 3.254 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.501 1.782 -3.253 1.00 0.00 H new ATOM 107 N ASP A 7 -2.024 -0.570 -5.306 1.00 0.00 N ATOM 108 CA ASP A 7 -2.162 -2.071 -5.436 1.00 0.00 C ATOM 109 C ASP A 7 -2.413 -2.710 -4.055 1.00 0.00 C ATOM 110 O ASP A 7 -3.165 -3.661 -3.941 1.00 0.00 O ATOM 111 CB ASP A 7 -0.844 -2.591 -6.035 1.00 0.00 C ATOM 112 CG ASP A 7 0.329 -2.193 -5.137 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.875 -1.122 -5.347 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.662 -2.967 -4.253 1.00 0.00 O ATOM 0 H ASP A 7 -1.183 -0.172 -5.723 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.008 -2.329 -6.073 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.884 -3.676 -6.137 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.703 -2.182 -7.035 1.00 0.00 H new ATOM 119 N TYR A 8 -1.805 -2.192 -3.004 1.00 0.00 N ATOM 120 CA TYR A 8 -2.044 -2.785 -1.637 1.00 0.00 C ATOM 121 C TYR A 8 -3.539 -2.694 -1.277 1.00 0.00 C ATOM 122 O TYR A 8 -4.068 -3.564 -0.611 1.00 0.00 O ATOM 123 CB TYR A 8 -1.214 -1.958 -0.641 1.00 0.00 C ATOM 124 CG TYR A 8 0.256 -2.137 -0.937 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.908 -3.312 -0.547 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.966 -1.129 -1.600 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.270 -3.480 -0.822 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.329 -1.297 -1.874 1.00 0.00 C ATOM 129 CZ TYR A 8 2.981 -2.473 -1.485 1.00 0.00 C ATOM 130 OH TYR A 8 4.324 -2.640 -1.755 1.00 0.00 O ATOM 0 H TYR A 8 -1.165 -1.398 -3.031 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.755 -3.836 -1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.484 -0.905 -0.713 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.431 -2.274 0.379 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.361 -4.089 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.463 -0.222 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.773 -4.388 -0.522 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.877 -0.519 -2.385 1.00 0.00 H new ATOM 0 HH TYR A 8 4.665 -1.848 -2.221 1.00 0.00 H new ATOM 140 N CYS A 9 -4.227 -1.653 -1.710 1.00 0.00 N ATOM 141 CA CYS A 9 -5.690 -1.531 -1.382 1.00 0.00 C ATOM 142 C CYS A 9 -6.588 -2.106 -2.502 1.00 0.00 C ATOM 143 O CYS A 9 -7.796 -2.118 -2.365 1.00 0.00 O ATOM 144 CB CYS A 9 -5.950 -0.028 -1.225 1.00 0.00 C ATOM 145 SG CYS A 9 -5.375 0.516 0.400 1.00 0.00 S ATOM 0 H CYS A 9 -3.842 -0.892 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.928 -2.096 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.433 0.525 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.014 0.181 -1.335 1.00 0.00 H new ATOM 150 N ASP A 10 -6.033 -2.580 -3.612 1.00 0.00 N ATOM 151 CA ASP A 10 -6.890 -3.136 -4.711 1.00 0.00 C ATOM 152 C ASP A 10 -7.964 -2.116 -5.127 1.00 0.00 C ATOM 153 O ASP A 10 -9.099 -2.474 -5.378 1.00 0.00 O ATOM 154 CB ASP A 10 -7.540 -4.395 -4.128 1.00 0.00 C ATOM 155 CG ASP A 10 -7.978 -5.319 -5.266 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.492 -4.812 -6.249 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.791 -6.517 -5.134 1.00 0.00 O ATOM 0 H ASP A 10 -5.030 -2.602 -3.794 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.306 -3.360 -5.604 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.835 -4.912 -3.477 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.400 -4.123 -3.516 1.00 0.00 H new ATOM 162 N THR A 11 -7.614 -0.847 -5.205 1.00 0.00 N ATOM 163 CA THR A 11 -8.619 0.185 -5.608 1.00 0.00 C ATOM 164 C THR A 11 -7.942 1.301 -6.422 1.00 0.00 C ATOM 165 O THR A 11 -6.730 1.358 -6.508 1.00 0.00 O ATOM 166 CB THR A 11 -9.203 0.728 -4.293 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.257 1.634 -4.589 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.126 1.455 -3.478 1.00 0.00 C ATOM 0 H THR A 11 -6.680 -0.488 -5.007 1.00 0.00 H new ATOM 0 HA THR A 11 -9.401 -0.230 -6.244 1.00 0.00 H new ATOM 0 HB THR A 11 -9.579 -0.110 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.634 1.982 -3.754 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.562 1.831 -2.552 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.318 0.762 -3.244 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.732 2.289 -4.058 1.00 0.00 H new ATOM 176 N TYR A 12 -8.710 2.183 -7.026 1.00 0.00 N ATOM 177 CA TYR A 12 -8.098 3.279 -7.834 1.00 0.00 C ATOM 178 C TYR A 12 -8.511 4.654 -7.285 1.00 0.00 C ATOM 179 O TYR A 12 -9.647 4.852 -6.898 1.00 0.00 O ATOM 180 CB TYR A 12 -8.654 3.075 -9.242 1.00 0.00 C ATOM 181 CG TYR A 12 -7.783 3.796 -10.242 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.585 3.215 -10.669 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.174 5.042 -10.744 1.00 0.00 C ATOM 184 CE1 TYR A 12 -5.776 3.878 -11.598 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.365 5.708 -11.674 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.165 5.126 -12.100 1.00 0.00 C ATOM 187 OH TYR A 12 -5.369 5.781 -13.017 1.00 0.00 O ATOM 0 H TYR A 12 -9.729 2.187 -6.991 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.009 3.251 -7.810 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.692 2.012 -9.478 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.676 3.450 -9.298 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.284 2.253 -10.281 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.100 5.491 -10.415 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.852 3.427 -11.928 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -7.667 6.670 -12.062 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.930 6.331 -13.603 1.00 0.00 H new ATOM 197 N LEU A 13 -7.603 5.611 -7.259 1.00 0.00 N ATOM 198 CA LEU A 13 -7.969 6.973 -6.744 1.00 0.00 C ATOM 199 C LEU A 13 -8.311 7.893 -7.928 1.00 0.00 C ATOM 200 O LEU A 13 -8.003 7.577 -9.063 1.00 0.00 O ATOM 201 CB LEU A 13 -6.735 7.488 -5.991 1.00 0.00 C ATOM 202 CG LEU A 13 -6.622 6.777 -4.639 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.909 5.436 -4.824 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.825 7.651 -3.665 1.00 0.00 C ATOM 0 H LEU A 13 -6.637 5.507 -7.569 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.839 6.945 -6.088 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.836 7.311 -6.582 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.811 8.565 -5.841 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.620 6.604 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.829 4.931 -3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.478 4.814 -5.514 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.911 5.607 -5.228 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.745 7.144 -2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.827 7.826 -4.067 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.335 8.605 -3.531 1.00 0.00 H new ATOM 216 N THR A 14 -8.950 9.020 -7.684 1.00 0.00 N ATOM 217 CA THR A 14 -9.307 9.934 -8.824 1.00 0.00 C ATOM 218 C THR A 14 -8.341 11.135 -8.938 1.00 0.00 C ATOM 219 O THR A 14 -8.235 11.730 -9.994 1.00 0.00 O ATOM 220 CB THR A 14 -10.749 10.405 -8.554 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.216 11.140 -9.676 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.810 11.296 -7.305 1.00 0.00 C ATOM 0 H THR A 14 -9.236 9.342 -6.759 1.00 0.00 H new ATOM 0 HA THR A 14 -9.226 9.408 -9.775 1.00 0.00 H new ATOM 0 HB THR A 14 -11.376 9.529 -8.386 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.134 11.441 -9.511 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.838 11.615 -7.136 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.457 10.734 -6.440 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.178 12.172 -7.451 1.00 0.00 H new ATOM 230 N HIS A 15 -7.638 11.507 -7.883 1.00 0.00 N ATOM 231 CA HIS A 15 -6.703 12.668 -7.986 1.00 0.00 C ATOM 232 C HIS A 15 -5.275 12.232 -7.628 1.00 0.00 C ATOM 233 O HIS A 15 -5.069 11.501 -6.678 1.00 0.00 O ATOM 234 CB HIS A 15 -7.219 13.691 -6.973 1.00 0.00 C ATOM 235 CG HIS A 15 -8.602 14.136 -7.359 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.936 14.479 -8.660 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.749 14.298 -6.623 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.235 14.827 -8.666 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.780 14.736 -7.451 1.00 0.00 N ATOM 0 H HIS A 15 -7.676 11.057 -6.968 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.668 13.078 -8.995 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.233 13.253 -5.975 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.548 14.549 -6.935 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.839 14.114 -5.563 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.773 15.142 -9.548 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.743 14.943 -7.186 1.00 0.00 H new ATOM 247 N ASP A 16 -4.284 12.676 -8.375 1.00 0.00 N ATOM 248 CA ASP A 16 -2.878 12.285 -8.061 1.00 0.00 C ATOM 249 C ASP A 16 -2.065 13.529 -7.674 1.00 0.00 C ATOM 250 O ASP A 16 -1.452 14.159 -8.515 1.00 0.00 O ATOM 251 CB ASP A 16 -2.339 11.665 -9.352 1.00 0.00 C ATOM 252 CG ASP A 16 -0.900 11.191 -9.133 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.703 9.992 -9.022 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.022 12.034 -9.081 1.00 0.00 O ATOM 0 H ASP A 16 -4.394 13.289 -9.183 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.815 11.589 -7.224 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.967 10.827 -9.654 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.373 12.396 -10.160 1.00 0.00 H new ATOM 259 N SER A 17 -2.059 13.893 -6.408 1.00 0.00 N ATOM 260 CA SER A 17 -1.293 15.099 -5.976 1.00 0.00 C ATOM 261 C SER A 17 -0.452 14.767 -4.732 1.00 0.00 C ATOM 262 O SER A 17 -0.505 13.657 -4.240 1.00 0.00 O ATOM 263 CB SER A 17 -2.363 16.145 -5.646 1.00 0.00 C ATOM 264 OG SER A 17 -2.056 17.357 -6.323 1.00 0.00 O ATOM 0 H SER A 17 -2.552 13.404 -5.661 1.00 0.00 H new ATOM 0 HA SER A 17 -0.602 15.454 -6.740 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.346 15.785 -5.948 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.403 16.315 -4.570 1.00 0.00 H new ATOM 0 HG SER A 17 -2.739 18.029 -6.116 1.00 0.00 H new ATOM 270 N PRO A 18 0.302 15.735 -4.256 1.00 0.00 N ATOM 271 CA PRO A 18 1.146 15.503 -3.057 1.00 0.00 C ATOM 272 C PRO A 18 0.286 15.376 -1.783 1.00 0.00 C ATOM 273 O PRO A 18 0.674 14.702 -0.847 1.00 0.00 O ATOM 274 CB PRO A 18 2.039 16.740 -2.997 1.00 0.00 C ATOM 275 CG PRO A 18 1.280 17.803 -3.723 1.00 0.00 C ATOM 276 CD PRO A 18 0.442 17.111 -4.766 1.00 0.00 C ATOM 0 HA PRO A 18 1.714 14.575 -3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.239 17.032 -1.966 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.004 16.553 -3.468 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.651 18.366 -3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.962 18.516 -4.187 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.528 17.594 -4.883 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.926 17.127 -5.742 1.00 0.00 H new ATOM 284 N SER A 19 -0.877 16.003 -1.732 1.00 0.00 N ATOM 285 CA SER A 19 -1.731 15.882 -0.501 1.00 0.00 C ATOM 286 C SER A 19 -2.715 14.711 -0.653 1.00 0.00 C ATOM 287 O SER A 19 -2.907 13.944 0.270 1.00 0.00 O ATOM 288 CB SER A 19 -2.490 17.209 -0.373 1.00 0.00 C ATOM 289 OG SER A 19 -1.610 18.208 0.124 1.00 0.00 O ATOM 0 H SER A 19 -1.263 16.582 -2.477 1.00 0.00 H new ATOM 0 HA SER A 19 -1.128 15.687 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.888 17.508 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.341 17.091 0.298 1.00 0.00 H new ATOM 0 HG SER A 19 -2.092 19.057 0.205 1.00 0.00 H new ATOM 295 N VAL A 20 -3.338 14.559 -1.806 1.00 0.00 N ATOM 296 CA VAL A 20 -4.308 13.415 -1.986 1.00 0.00 C ATOM 297 C VAL A 20 -3.589 12.075 -1.744 1.00 0.00 C ATOM 298 O VAL A 20 -4.032 11.271 -0.945 1.00 0.00 O ATOM 299 CB VAL A 20 -4.828 13.500 -3.439 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.734 12.299 -3.753 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.618 14.801 -3.615 1.00 0.00 C ATOM 0 H VAL A 20 -3.221 15.165 -2.618 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.133 13.477 -1.277 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.980 13.486 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.093 12.372 -4.780 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.169 11.375 -3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.584 12.296 -3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.987 14.867 -4.638 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.461 14.811 -2.924 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.969 15.652 -3.408 1.00 0.00 H new ATOM 311 N ARG A 21 -2.484 11.823 -2.422 1.00 0.00 N ATOM 312 CA ARG A 21 -1.756 10.517 -2.204 1.00 0.00 C ATOM 313 C ARG A 21 -1.392 10.368 -0.721 1.00 0.00 C ATOM 314 O ARG A 21 -1.678 9.353 -0.112 1.00 0.00 O ATOM 315 CB ARG A 21 -0.484 10.567 -3.064 1.00 0.00 C ATOM 316 CG ARG A 21 -0.856 10.380 -4.535 1.00 0.00 C ATOM 317 CD ARG A 21 0.288 10.876 -5.424 1.00 0.00 C ATOM 318 NE ARG A 21 1.452 10.016 -5.072 1.00 0.00 N ATOM 319 CZ ARG A 21 2.569 10.562 -4.677 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.515 10.813 -5.540 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.740 10.858 -3.416 1.00 0.00 N ATOM 0 H ARG A 21 -2.060 12.451 -3.105 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.377 9.666 -2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.025 11.521 -2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.210 9.787 -2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.057 9.328 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.770 10.929 -4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.035 10.784 -6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.504 11.928 -5.238 1.00 0.00 H new ATOM 0 HE ARG A 21 1.376 9.001 -5.140 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.382 10.582 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.388 11.240 -5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.000 10.662 -2.741 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.613 11.285 -3.106 1.00 0.00 H new ATOM 335 N LYS A 22 -0.785 11.376 -0.121 1.00 0.00 N ATOM 336 CA LYS A 22 -0.442 11.265 1.343 1.00 0.00 C ATOM 337 C LYS A 22 -1.743 11.116 2.143 1.00 0.00 C ATOM 338 O LYS A 22 -1.818 10.321 3.062 1.00 0.00 O ATOM 339 CB LYS A 22 0.285 12.561 1.738 1.00 0.00 C ATOM 340 CG LYS A 22 1.340 12.249 2.802 1.00 0.00 C ATOM 341 CD LYS A 22 1.565 13.483 3.677 1.00 0.00 C ATOM 342 CE LYS A 22 1.870 13.044 5.111 1.00 0.00 C ATOM 343 NZ LYS A 22 1.190 14.050 5.972 1.00 0.00 N ATOM 0 H LYS A 22 -0.517 12.252 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 22 0.192 10.402 1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.757 13.008 0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.430 13.289 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.015 11.409 3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.275 11.953 2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.391 14.075 3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.680 14.120 3.661 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.494 12.039 5.305 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.944 13.025 5.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.353 13.817 6.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.573 14.996 5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.169 14.041 5.776 1.00 0.00 H new ATOM 357 N THR A 23 -2.788 11.850 1.784 1.00 0.00 N ATOM 358 CA THR A 23 -4.099 11.703 2.524 1.00 0.00 C ATOM 359 C THR A 23 -4.500 10.217 2.513 1.00 0.00 C ATOM 360 O THR A 23 -4.903 9.671 3.523 1.00 0.00 O ATOM 361 CB THR A 23 -5.136 12.556 1.756 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.747 13.934 1.778 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.528 12.398 2.387 1.00 0.00 C ATOM 0 H THR A 23 -2.790 12.531 1.025 1.00 0.00 H new ATOM 0 HA THR A 23 -4.032 12.034 3.560 1.00 0.00 H new ATOM 0 HB THR A 23 -5.176 12.211 0.723 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.819 14.017 1.475 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.248 13.004 1.837 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.829 11.351 2.347 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.496 12.727 3.426 1.00 0.00 H new ATOM 371 N HIS A 24 -4.350 9.551 1.382 1.00 0.00 N ATOM 372 CA HIS A 24 -4.680 8.086 1.335 1.00 0.00 C ATOM 373 C HIS A 24 -3.730 7.332 2.284 1.00 0.00 C ATOM 374 O HIS A 24 -4.130 6.403 2.958 1.00 0.00 O ATOM 375 CB HIS A 24 -4.450 7.625 -0.120 1.00 0.00 C ATOM 376 CG HIS A 24 -4.724 6.147 -0.225 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.979 5.639 -0.518 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.914 5.058 -0.033 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.887 4.295 -0.486 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.646 3.889 -0.193 1.00 0.00 N ATOM 0 H HIS A 24 -4.019 9.953 0.505 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.707 7.891 1.643 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.104 8.176 -0.796 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.425 7.839 -0.423 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.818 6.182 -0.721 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.862 5.103 0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.714 3.627 -0.674 1.00 0.00 H new ATOM 388 N CYS A 25 -2.469 7.727 2.341 1.00 0.00 N ATOM 389 CA CYS A 25 -1.503 7.029 3.245 1.00 0.00 C ATOM 390 C CYS A 25 -1.330 7.814 4.556 1.00 0.00 C ATOM 391 O CYS A 25 -0.221 8.034 5.004 1.00 0.00 O ATOM 392 CB CYS A 25 -0.184 7.000 2.469 1.00 0.00 C ATOM 393 SG CYS A 25 0.848 5.644 3.076 1.00 0.00 S ATOM 0 H CYS A 25 -2.077 8.498 1.801 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.845 6.030 3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.380 6.873 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.339 7.949 2.586 1.00 0.00 H new ATOM 0 HG CYS A 25 1.967 5.620 2.414 1.00 0.00 H new ATOM 399 N SER A 26 -2.412 8.234 5.179 1.00 0.00 N ATOM 400 CA SER A 26 -2.289 8.996 6.458 1.00 0.00 C ATOM 401 C SER A 26 -2.910 8.190 7.608 1.00 0.00 C ATOM 402 O SER A 26 -3.572 8.743 8.467 1.00 0.00 O ATOM 403 CB SER A 26 -3.067 10.291 6.228 1.00 0.00 C ATOM 404 OG SER A 26 -2.210 11.253 5.629 1.00 0.00 O ATOM 0 H SER A 26 -3.367 8.080 4.855 1.00 0.00 H new ATOM 0 HA SER A 26 -1.251 9.192 6.727 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.927 10.103 5.585 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.453 10.670 7.174 1.00 0.00 H new ATOM 0 HG SER A 26 -2.019 10.990 4.704 1.00 0.00 H new ATOM 410 N GLY A 27 -2.706 6.887 7.634 1.00 0.00 N ATOM 411 CA GLY A 27 -3.293 6.062 8.730 1.00 0.00 C ATOM 412 C GLY A 27 -2.256 5.050 9.234 1.00 0.00 C ATOM 413 O GLY A 27 -1.439 4.567 8.472 1.00 0.00 O ATOM 0 H GLY A 27 -2.161 6.369 6.945 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.614 6.705 9.549 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.179 5.539 8.369 1.00 0.00 H new ATOM 417 N ARG A 28 -2.290 4.708 10.508 1.00 0.00 N ATOM 418 CA ARG A 28 -1.303 3.700 11.034 1.00 0.00 C ATOM 419 C ARG A 28 -1.702 2.262 10.629 1.00 0.00 C ATOM 420 O ARG A 28 -0.921 1.343 10.799 1.00 0.00 O ATOM 421 CB ARG A 28 -1.309 3.840 12.564 1.00 0.00 C ATOM 422 CG ARG A 28 -0.237 2.929 13.165 1.00 0.00 C ATOM 423 CD ARG A 28 -0.197 3.116 14.683 1.00 0.00 C ATOM 424 NE ARG A 28 1.126 2.578 15.102 1.00 0.00 N ATOM 425 CZ ARG A 28 2.213 3.261 14.868 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.466 4.340 15.557 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.046 2.867 13.945 1.00 0.00 N ATOM 0 H ARG A 28 -2.947 5.077 11.196 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.312 3.883 10.619 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.120 4.876 12.846 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.290 3.576 12.960 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.452 1.888 12.922 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.737 3.162 12.734 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.300 4.167 14.954 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.013 2.580 15.168 1.00 0.00 H new ATOM 0 HE ARG A 28 1.183 1.675 15.572 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.814 4.649 16.278 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.316 4.874 15.374 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.848 2.024 13.405 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.895 3.402 13.763 1.00 0.00 H new ATOM 441 N LYS A 29 -2.894 2.045 10.093 1.00 0.00 N ATOM 442 CA LYS A 29 -3.290 0.651 9.688 1.00 0.00 C ATOM 443 C LYS A 29 -2.851 0.348 8.241 1.00 0.00 C ATOM 444 O LYS A 29 -2.654 -0.800 7.893 1.00 0.00 O ATOM 445 CB LYS A 29 -4.820 0.585 9.805 1.00 0.00 C ATOM 446 CG LYS A 29 -5.216 0.497 11.280 1.00 0.00 C ATOM 447 CD LYS A 29 -6.707 0.811 11.429 1.00 0.00 C ATOM 448 CE LYS A 29 -7.530 -0.450 11.147 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.012 -0.290 9.747 1.00 0.00 N ATOM 0 H LYS A 29 -3.597 2.764 9.922 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.807 -0.089 10.327 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.269 1.468 9.349 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.200 -0.281 9.263 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.003 -0.500 11.666 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.625 1.199 11.868 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.913 1.174 12.436 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.992 1.605 10.739 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.924 -1.349 11.255 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.363 -0.541 11.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.943 -1.201 9.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.003 0.026 9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.427 0.417 9.257 1.00 0.00 H new ATOM 463 N HIS A 30 -2.705 1.353 7.385 1.00 0.00 N ATOM 464 CA HIS A 30 -2.283 1.073 5.954 1.00 0.00 C ATOM 465 C HIS A 30 -1.053 0.146 5.915 1.00 0.00 C ATOM 466 O HIS A 30 -0.978 -0.746 5.090 1.00 0.00 O ATOM 467 CB HIS A 30 -1.928 2.429 5.325 1.00 0.00 C ATOM 468 CG HIS A 30 -1.983 2.315 3.825 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.844 2.189 3.048 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.038 2.302 2.949 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.237 2.109 1.762 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.567 2.173 1.646 1.00 0.00 N ATOM 0 H HIS A 30 -2.856 2.336 7.609 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.086 0.575 5.411 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.624 3.195 5.668 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.932 2.739 5.641 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.117 2.162 3.387 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.078 2.380 3.228 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.560 2.006 0.927 1.00 0.00 H new ATOM 480 N LYS A 31 -0.094 0.337 6.802 1.00 0.00 N ATOM 481 CA LYS A 31 1.112 -0.567 6.792 1.00 0.00 C ATOM 482 C LYS A 31 0.665 -2.003 7.089 1.00 0.00 C ATOM 483 O LYS A 31 0.913 -2.903 6.309 1.00 0.00 O ATOM 484 CB LYS A 31 2.064 -0.063 7.889 1.00 0.00 C ATOM 485 CG LYS A 31 3.454 -0.664 7.674 1.00 0.00 C ATOM 486 CD LYS A 31 4.517 0.307 8.193 1.00 0.00 C ATOM 487 CE LYS A 31 4.742 1.417 7.165 1.00 0.00 C ATOM 488 NZ LYS A 31 6.071 1.995 7.509 1.00 0.00 N ATOM 0 H LYS A 31 -0.092 1.064 7.518 1.00 0.00 H new ATOM 0 HA LYS A 31 1.613 -0.557 5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.119 1.025 7.866 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.684 -0.342 8.872 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.533 -1.619 8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.615 -0.864 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.199 0.736 9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.450 -0.225 8.379 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.734 1.022 6.149 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.957 2.171 7.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.297 2.765 6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.046 2.369 8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.799 1.256 7.441 1.00 0.00 H new ATOM 502 N GLU A 32 -0.015 -2.227 8.198 1.00 0.00 N ATOM 503 CA GLU A 32 -0.495 -3.624 8.504 1.00 0.00 C ATOM 504 C GLU A 32 -1.428 -4.095 7.375 1.00 0.00 C ATOM 505 O GLU A 32 -1.386 -5.242 6.971 1.00 0.00 O ATOM 506 CB GLU A 32 -1.262 -3.552 9.835 1.00 0.00 C ATOM 507 CG GLU A 32 -0.279 -3.699 10.998 1.00 0.00 C ATOM 508 CD GLU A 32 -1.039 -4.114 12.260 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.336 -3.244 13.062 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.312 -5.295 12.401 1.00 0.00 O ATOM 0 H GLU A 32 -0.255 -1.519 8.892 1.00 0.00 H new ATOM 0 HA GLU A 32 0.335 -4.327 8.579 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.792 -2.603 9.911 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.013 -4.341 9.878 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.479 -4.444 10.756 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.243 -2.757 11.168 1.00 0.00 H new ATOM 517 N ASN A 33 -2.263 -3.214 6.848 1.00 0.00 N ATOM 518 CA ASN A 33 -3.183 -3.629 5.727 1.00 0.00 C ATOM 519 C ASN A 33 -2.364 -4.196 4.553 1.00 0.00 C ATOM 520 O ASN A 33 -2.780 -5.141 3.909 1.00 0.00 O ATOM 521 CB ASN A 33 -3.934 -2.361 5.282 1.00 0.00 C ATOM 522 CG ASN A 33 -5.102 -2.096 6.242 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.664 -3.022 6.793 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.497 -0.867 6.470 1.00 0.00 N ATOM 0 H ASN A 33 -2.346 -2.241 7.141 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.877 -4.404 6.054 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.256 -1.508 5.273 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.306 -2.484 4.265 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.273 -0.691 7.108 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.028 -0.087 6.010 1.00 0.00 H new ATOM 531 N VAL A 34 -1.199 -3.636 4.268 1.00 0.00 N ATOM 532 CA VAL A 34 -0.369 -4.176 3.125 1.00 0.00 C ATOM 533 C VAL A 34 -0.099 -5.682 3.334 1.00 0.00 C ATOM 534 O VAL A 34 -0.083 -6.442 2.384 1.00 0.00 O ATOM 535 CB VAL A 34 0.944 -3.357 3.118 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.988 -4.001 2.191 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.635 -1.944 2.616 1.00 0.00 C ATOM 0 H VAL A 34 -0.793 -2.844 4.766 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.881 -4.080 2.168 1.00 0.00 H new ATOM 0 HB VAL A 34 1.349 -3.330 4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.902 -3.407 2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.208 -5.011 2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.596 -4.042 1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.551 -1.353 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.226 -1.998 1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.092 -1.474 3.278 1.00 0.00 H new ATOM 547 N LYS A 35 0.104 -6.127 4.564 1.00 0.00 N ATOM 548 CA LYS A 35 0.360 -7.601 4.791 1.00 0.00 C ATOM 549 C LYS A 35 -0.787 -8.426 4.188 1.00 0.00 C ATOM 550 O LYS A 35 -0.556 -9.448 3.567 1.00 0.00 O ATOM 551 CB LYS A 35 0.424 -7.814 6.311 1.00 0.00 C ATOM 552 CG LYS A 35 0.888 -9.240 6.608 1.00 0.00 C ATOM 553 CD LYS A 35 1.287 -9.353 8.080 1.00 0.00 C ATOM 554 CE LYS A 35 0.095 -9.861 8.896 1.00 0.00 C ATOM 555 NZ LYS A 35 -0.549 -8.634 9.440 1.00 0.00 N ATOM 0 H LYS A 35 0.104 -5.548 5.404 1.00 0.00 H new ATOM 0 HA LYS A 35 1.289 -7.918 4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.110 -7.096 6.761 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.556 -7.639 6.755 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.090 -9.947 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.734 -9.498 5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.131 -10.034 8.187 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.611 -8.382 8.455 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.597 -10.427 8.273 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.419 -10.525 9.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.127 -8.883 10.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.185 -7.953 9.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.155 -8.207 8.710 1.00 0.00 H new ATOM 569 N ASP A 36 -2.019 -7.984 4.346 1.00 0.00 N ATOM 570 CA ASP A 36 -3.166 -8.755 3.750 1.00 0.00 C ATOM 571 C ASP A 36 -2.993 -8.889 2.222 1.00 0.00 C ATOM 572 O ASP A 36 -3.501 -9.823 1.628 1.00 0.00 O ATOM 573 CB ASP A 36 -4.445 -7.962 4.065 1.00 0.00 C ATOM 574 CG ASP A 36 -5.666 -8.756 3.599 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.702 -9.950 3.844 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.546 -8.155 3.003 1.00 0.00 O ATOM 0 H ASP A 36 -2.277 -7.137 4.853 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.211 -9.761 4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.511 -7.768 5.136 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.417 -6.993 3.567 1.00 0.00 H new ATOM 581 N TYR A 37 -2.286 -7.974 1.572 1.00 0.00 N ATOM 582 CA TYR A 37 -2.114 -8.096 0.080 1.00 0.00 C ATOM 583 C TYR A 37 -1.129 -9.227 -0.256 1.00 0.00 C ATOM 584 O TYR A 37 -1.441 -10.103 -1.040 1.00 0.00 O ATOM 585 CB TYR A 37 -1.565 -6.750 -0.414 1.00 0.00 C ATOM 586 CG TYR A 37 -1.606 -6.713 -1.922 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.418 -6.803 -2.658 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.832 -6.590 -2.587 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.456 -6.769 -4.057 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.872 -6.557 -3.985 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.683 -6.646 -4.721 1.00 0.00 C ATOM 592 OH TYR A 37 -1.721 -6.613 -6.100 1.00 0.00 O ATOM 0 H TYR A 37 -1.832 -7.168 2.002 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.062 -8.334 -0.402 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.156 -5.931 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.542 -6.612 -0.064 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.528 -6.899 -2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.748 -6.520 -2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.461 -6.838 -4.624 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.819 -6.463 -4.497 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.650 -6.525 -6.400 1.00 0.00 H new ATOM 602 N TYR A 38 0.056 -9.226 0.328 1.00 0.00 N ATOM 603 CA TYR A 38 1.035 -10.324 0.018 1.00 0.00 C ATOM 604 C TYR A 38 1.028 -11.416 1.113 1.00 0.00 C ATOM 605 O TYR A 38 2.032 -12.060 1.347 1.00 0.00 O ATOM 606 CB TYR A 38 2.421 -9.649 -0.124 1.00 0.00 C ATOM 607 CG TYR A 38 2.975 -9.186 1.212 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.764 -10.051 1.984 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.720 -7.887 1.669 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.288 -9.619 3.208 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.242 -7.457 2.893 1.00 0.00 C ATOM 612 CZ TYR A 38 4.025 -8.322 3.663 1.00 0.00 C ATOM 613 OH TYR A 38 4.542 -7.896 4.870 1.00 0.00 O ATOM 0 H TYR A 38 0.381 -8.525 0.994 1.00 0.00 H new ATOM 0 HA TYR A 38 0.767 -10.840 -0.904 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.119 -10.350 -0.581 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.340 -8.795 -0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.968 -11.052 1.634 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.118 -7.215 1.074 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.895 -10.287 3.801 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.040 -6.456 3.244 1.00 0.00 H new ATOM 0 HH TYR A 38 4.265 -6.971 5.036 1.00 0.00 H new ATOM 623 N GLN A 39 -0.095 -11.656 1.768 1.00 0.00 N ATOM 624 CA GLN A 39 -0.123 -12.732 2.824 1.00 0.00 C ATOM 625 C GLN A 39 -0.109 -14.114 2.155 1.00 0.00 C ATOM 626 O GLN A 39 0.576 -15.016 2.601 1.00 0.00 O ATOM 627 CB GLN A 39 -1.420 -12.538 3.625 1.00 0.00 C ATOM 628 CG GLN A 39 -1.333 -13.324 4.936 1.00 0.00 C ATOM 629 CD GLN A 39 -2.739 -13.498 5.522 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.524 -12.571 5.524 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.100 -14.655 6.025 1.00 0.00 N ATOM 0 H GLN A 39 -0.976 -11.164 1.621 1.00 0.00 H new ATOM 0 HA GLN A 39 0.746 -12.668 3.479 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.577 -11.480 3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.275 -12.878 3.041 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.878 -14.299 4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.694 -12.799 5.646 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.445 -15.437 6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.035 -14.772 6.415 1.00 0.00 H new ATOM 640 N LYS A 40 -0.853 -14.286 1.084 1.00 0.00 N ATOM 641 CA LYS A 40 -0.872 -15.609 0.384 1.00 0.00 C ATOM 642 C LYS A 40 -0.349 -15.480 -1.065 1.00 0.00 C ATOM 643 O LYS A 40 -0.664 -16.299 -1.906 1.00 0.00 O ATOM 644 CB LYS A 40 -2.344 -16.017 0.376 1.00 0.00 C ATOM 645 CG LYS A 40 -2.475 -17.507 0.717 1.00 0.00 C ATOM 646 CD LYS A 40 -2.715 -18.313 -0.563 1.00 0.00 C ATOM 647 CE LYS A 40 -4.172 -18.155 -1.001 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.901 -19.259 -0.317 1.00 0.00 N ATOM 0 H LYS A 40 -1.445 -13.568 0.667 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.233 -16.340 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.900 -15.419 1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.780 -15.820 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.570 -17.857 1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.300 -17.659 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.048 -17.968 -1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.488 -19.365 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.568 -17.182 -0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.269 -18.229 -2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.909 -19.217 -0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.507 -20.173 -0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.797 -19.158 0.713 1.00 0.00 H new ATOM 662 N TRP A 41 0.438 -14.465 -1.371 1.00 0.00 N ATOM 663 CA TRP A 41 0.959 -14.315 -2.782 1.00 0.00 C ATOM 664 C TRP A 41 1.715 -15.585 -3.209 1.00 0.00 C ATOM 665 O TRP A 41 1.478 -16.118 -4.276 1.00 0.00 O ATOM 666 CB TRP A 41 1.911 -13.106 -2.768 1.00 0.00 C ATOM 667 CG TRP A 41 2.417 -12.835 -4.150 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.654 -12.796 -5.267 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.782 -12.562 -4.577 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.465 -12.517 -6.352 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.786 -12.365 -5.978 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.005 -12.471 -3.890 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.963 -12.084 -6.672 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.190 -12.188 -4.586 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.170 -11.996 -5.974 1.00 0.00 C ATOM 0 H TRP A 41 0.739 -13.743 -0.717 1.00 0.00 H new ATOM 0 HA TRP A 41 0.144 -14.167 -3.490 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.391 -12.228 -2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.748 -13.300 -2.097 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.587 -12.956 -5.305 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.129 -12.434 -7.311 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.033 -12.620 -2.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.941 -11.935 -7.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.124 -12.118 -4.048 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.086 -11.780 -6.503 1.00 0.00 H new ATOM 686 N MET A 42 2.623 -16.074 -2.388 1.00 0.00 N ATOM 687 CA MET A 42 3.381 -17.308 -2.762 1.00 0.00 C ATOM 688 C MET A 42 3.554 -18.230 -1.542 1.00 0.00 C ATOM 689 O MET A 42 4.566 -18.892 -1.408 1.00 0.00 O ATOM 690 CB MET A 42 4.742 -16.800 -3.245 1.00 0.00 C ATOM 691 CG MET A 42 5.179 -17.592 -4.479 1.00 0.00 C ATOM 692 SD MET A 42 4.113 -17.169 -5.879 1.00 0.00 S ATOM 693 CE MET A 42 4.527 -15.409 -5.960 1.00 0.00 C ATOM 0 H MET A 42 2.867 -15.672 -1.483 1.00 0.00 H new ATOM 0 HA MET A 42 2.863 -17.892 -3.523 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.681 -15.739 -3.485 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.483 -16.905 -2.452 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.218 -17.367 -4.719 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.123 -18.661 -4.276 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.683 -15.119 -6.999 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.710 -14.823 -5.539 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.438 -15.223 -5.391 1.00 0.00 H new ATOM 703 N GLU A 43 2.580 -18.288 -0.648 1.00 0.00 N ATOM 704 CA GLU A 43 2.703 -19.174 0.559 1.00 0.00 C ATOM 705 C GLU A 43 4.046 -18.944 1.279 1.00 0.00 C ATOM 706 O GLU A 43 4.654 -19.877 1.769 1.00 0.00 O ATOM 707 CB GLU A 43 2.624 -20.602 0.015 1.00 0.00 C ATOM 708 CG GLU A 43 1.168 -21.071 0.021 1.00 0.00 C ATOM 709 CD GLU A 43 0.383 -20.315 -1.052 1.00 0.00 C ATOM 710 OE1 GLU A 43 0.120 -19.141 -0.849 1.00 0.00 O ATOM 711 OE2 GLU A 43 0.057 -20.923 -2.059 1.00 0.00 O ATOM 0 H GLU A 43 1.710 -17.759 -0.707 1.00 0.00 H new ATOM 0 HA GLU A 43 1.922 -18.968 1.291 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.025 -20.639 -0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.234 -21.269 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.120 -22.144 -0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.723 -20.898 1.001 1.00 0.00 H new ATOM 718 N GLU A 44 4.516 -17.714 1.342 1.00 0.00 N ATOM 719 CA GLU A 44 5.816 -17.444 2.025 1.00 0.00 C ATOM 720 C GLU A 44 5.760 -16.097 2.764 1.00 0.00 C ATOM 721 O GLU A 44 4.715 -15.479 2.846 1.00 0.00 O ATOM 722 CB GLU A 44 6.848 -17.395 0.896 1.00 0.00 C ATOM 723 CG GLU A 44 7.500 -18.771 0.739 1.00 0.00 C ATOM 724 CD GLU A 44 8.720 -18.866 1.656 1.00 0.00 C ATOM 725 OE1 GLU A 44 8.587 -19.426 2.732 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.768 -18.375 1.267 1.00 0.00 O ATOM 0 H GLU A 44 4.053 -16.894 0.950 1.00 0.00 H new ATOM 0 HA GLU A 44 6.059 -18.202 2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.368 -17.100 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.607 -16.644 1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.784 -19.555 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.798 -18.928 -0.298 1.00 0.00 H new ATOM 733 N GLN A 45 6.871 -15.635 3.302 1.00 0.00 N ATOM 734 CA GLN A 45 6.862 -14.326 4.027 1.00 0.00 C ATOM 735 C GLN A 45 7.615 -13.264 3.210 1.00 0.00 C ATOM 736 O GLN A 45 8.812 -13.366 3.015 1.00 0.00 O ATOM 737 CB GLN A 45 7.576 -14.589 5.356 1.00 0.00 C ATOM 738 CG GLN A 45 6.863 -13.835 6.480 1.00 0.00 C ATOM 739 CD GLN A 45 5.660 -14.654 6.964 1.00 0.00 C ATOM 740 OE1 GLN A 45 5.651 -15.862 6.843 1.00 0.00 O ATOM 741 NE2 GLN A 45 4.634 -14.048 7.512 1.00 0.00 N ATOM 0 H GLN A 45 7.775 -16.107 3.269 1.00 0.00 H new ATOM 0 HA GLN A 45 5.850 -13.952 4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.585 -15.658 5.570 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.616 -14.268 5.292 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.551 -13.657 7.306 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.532 -12.859 6.125 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.637 -13.033 7.616 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.833 -14.591 7.834 1.00 0.00 H new ATOM 750 N ALA A 46 6.928 -12.247 2.731 1.00 0.00 N ATOM 751 CA ALA A 46 7.616 -11.188 1.931 1.00 0.00 C ATOM 752 C ALA A 46 7.589 -9.851 2.686 1.00 0.00 C ATOM 753 O ALA A 46 6.819 -8.968 2.358 1.00 0.00 O ATOM 754 CB ALA A 46 6.819 -11.089 0.628 1.00 0.00 C ATOM 0 H ALA A 46 5.926 -12.109 2.861 1.00 0.00 H new ATOM 0 HA ALA A 46 8.664 -11.426 1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.265 -10.329 -0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.836 -12.052 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.788 -10.815 0.852 1.00 0.00 H new ATOM 760 N GLN A 47 8.426 -9.688 3.693 1.00 0.00 N ATOM 761 CA GLN A 47 8.437 -8.397 4.449 1.00 0.00 C ATOM 762 C GLN A 47 9.718 -7.603 4.135 1.00 0.00 C ATOM 763 O GLN A 47 10.262 -6.937 4.995 1.00 0.00 O ATOM 764 CB GLN A 47 8.391 -8.789 5.931 1.00 0.00 C ATOM 765 CG GLN A 47 7.368 -7.916 6.662 1.00 0.00 C ATOM 766 CD GLN A 47 6.765 -8.705 7.832 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.200 -8.562 8.957 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.775 -9.538 7.619 1.00 0.00 N ATOM 0 H GLN A 47 9.093 -10.388 4.017 1.00 0.00 H new ATOM 0 HA GLN A 47 7.596 -7.759 4.177 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.124 -9.841 6.031 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.376 -8.666 6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.846 -7.008 7.030 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.581 -7.606 5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.406 -9.661 6.676 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.374 -10.062 8.396 1.00 0.00 H new ATOM 777 N SER A 48 10.196 -7.655 2.906 1.00 0.00 N ATOM 778 CA SER A 48 11.429 -6.889 2.546 1.00 0.00 C ATOM 779 C SER A 48 11.067 -5.777 1.551 1.00 0.00 C ATOM 780 O SER A 48 11.321 -4.613 1.799 1.00 0.00 O ATOM 781 CB SER A 48 12.365 -7.911 1.897 1.00 0.00 C ATOM 782 OG SER A 48 13.325 -8.341 2.852 1.00 0.00 O ATOM 0 H SER A 48 9.783 -8.194 2.145 1.00 0.00 H new ATOM 0 HA SER A 48 11.895 -6.415 3.410 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.793 -8.763 1.530 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.865 -7.468 1.036 1.00 0.00 H new ATOM 0 HG SER A 48 13.925 -8.997 2.440 1.00 0.00 H new ATOM 788 N LEU A 49 10.459 -6.121 0.429 1.00 0.00 N ATOM 789 CA LEU A 49 10.072 -5.056 -0.566 1.00 0.00 C ATOM 790 C LEU A 49 9.058 -4.061 0.044 1.00 0.00 C ATOM 791 O LEU A 49 8.929 -2.950 -0.439 1.00 0.00 O ATOM 792 CB LEU A 49 9.451 -5.779 -1.781 1.00 0.00 C ATOM 793 CG LEU A 49 8.196 -6.564 -1.355 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.023 -6.207 -2.274 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.470 -8.073 -1.447 1.00 0.00 C ATOM 0 H LEU A 49 10.218 -7.076 0.163 1.00 0.00 H new ATOM 0 HA LEU A 49 10.947 -4.476 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.189 -5.052 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.181 -6.459 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 49 7.946 -6.301 -0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.138 -6.765 -1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.820 -5.138 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.276 -6.463 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.579 -8.624 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.727 -8.334 -2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.298 -8.333 -0.788 1.00 0.00 H new ATOM 807 N ILE A 50 8.343 -4.426 1.098 1.00 0.00 N ATOM 808 CA ILE A 50 7.360 -3.455 1.703 1.00 0.00 C ATOM 809 C ILE A 50 8.125 -2.304 2.380 1.00 0.00 C ATOM 810 O ILE A 50 7.742 -1.155 2.268 1.00 0.00 O ATOM 811 CB ILE A 50 6.540 -4.246 2.744 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.767 -5.379 2.047 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.552 -3.313 3.456 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.796 -4.806 1.006 1.00 0.00 C ATOM 0 H ILE A 50 8.397 -5.336 1.556 1.00 0.00 H new ATOM 0 HA ILE A 50 6.705 -3.022 0.947 1.00 0.00 H new ATOM 0 HB ILE A 50 7.222 -4.672 3.480 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.467 -6.061 1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.216 -5.960 2.787 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.978 -3.881 4.188 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.101 -2.519 3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.873 -2.875 2.724 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.258 -5.621 0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.085 -4.143 1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.355 -4.246 0.256 1.00 0.00 H new ATOM 826 N ASP A 51 9.205 -2.601 3.076 1.00 0.00 N ATOM 827 CA ASP A 51 9.983 -1.499 3.748 1.00 0.00 C ATOM 828 C ASP A 51 10.813 -0.731 2.707 1.00 0.00 C ATOM 829 O ASP A 51 10.926 0.479 2.776 1.00 0.00 O ATOM 830 CB ASP A 51 10.909 -2.175 4.773 1.00 0.00 C ATOM 831 CG ASP A 51 10.110 -2.524 6.031 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.298 -3.432 5.960 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.324 -1.877 7.043 1.00 0.00 O ATOM 0 H ASP A 51 9.577 -3.542 3.207 1.00 0.00 H new ATOM 0 HA ASP A 51 9.317 -0.785 4.234 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.346 -3.077 4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.735 -1.510 5.027 1.00 0.00 H new ATOM 838 N LYS A 52 11.392 -1.417 1.739 1.00 0.00 N ATOM 839 CA LYS A 52 12.207 -0.692 0.699 1.00 0.00 C ATOM 840 C LYS A 52 11.292 0.131 -0.227 1.00 0.00 C ATOM 841 O LYS A 52 11.667 1.199 -0.671 1.00 0.00 O ATOM 842 CB LYS A 52 12.949 -1.768 -0.112 1.00 0.00 C ATOM 843 CG LYS A 52 14.313 -1.230 -0.548 1.00 0.00 C ATOM 844 CD LYS A 52 15.291 -2.393 -0.722 1.00 0.00 C ATOM 845 CE LYS A 52 15.903 -2.755 0.633 1.00 0.00 C ATOM 846 NZ LYS A 52 16.943 -1.716 0.875 1.00 0.00 N ATOM 0 H LYS A 52 11.337 -2.429 1.625 1.00 0.00 H new ATOM 0 HA LYS A 52 12.906 0.000 1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 52 13.077 -2.668 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.361 -2.049 -0.986 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.216 -0.680 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.694 -0.530 0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.774 -3.256 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.077 -2.119 -1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.149 -2.750 1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.339 -3.754 0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.881 -2.164 0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.916 -1.013 0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.758 -1.245 1.784 1.00 0.00 H new ATOM 860 N THR A 53 10.096 -0.347 -0.522 1.00 0.00 N ATOM 861 CA THR A 53 9.184 0.441 -1.424 1.00 0.00 C ATOM 862 C THR A 53 8.478 1.550 -0.628 1.00 0.00 C ATOM 863 O THR A 53 8.319 2.655 -1.113 1.00 0.00 O ATOM 864 CB THR A 53 8.152 -0.553 -1.982 1.00 0.00 C ATOM 865 OG1 THR A 53 8.829 -1.620 -2.631 1.00 0.00 O ATOM 866 CG2 THR A 53 7.243 0.161 -2.984 1.00 0.00 C ATOM 0 H THR A 53 9.719 -1.232 -0.183 1.00 0.00 H new ATOM 0 HA THR A 53 9.743 0.919 -2.228 1.00 0.00 H new ATOM 0 HB THR A 53 7.548 -0.948 -1.165 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.169 -2.248 -1.960 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.512 -0.544 -3.379 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.724 0.980 -2.485 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.844 0.557 -3.803 1.00 0.00 H new ATOM 874 N THR A 54 8.054 1.274 0.591 1.00 0.00 N ATOM 875 CA THR A 54 7.361 2.345 1.396 1.00 0.00 C ATOM 876 C THR A 54 8.323 3.517 1.656 1.00 0.00 C ATOM 877 O THR A 54 7.919 4.664 1.629 1.00 0.00 O ATOM 878 CB THR A 54 6.937 1.701 2.728 1.00 0.00 C ATOM 879 OG1 THR A 54 8.036 0.987 3.277 1.00 0.00 O ATOM 880 CG2 THR A 54 5.769 0.740 2.488 1.00 0.00 C ATOM 0 H THR A 54 8.155 0.372 1.056 1.00 0.00 H new ATOM 0 HA THR A 54 6.496 2.737 0.861 1.00 0.00 H new ATOM 0 HB THR A 54 6.624 2.480 3.424 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.804 0.038 3.355 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.471 0.286 3.433 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.926 1.289 2.068 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.077 -0.040 1.792 1.00 0.00 H new ATOM 888 N ALA A 55 9.591 3.246 1.903 1.00 0.00 N ATOM 889 CA ALA A 55 10.558 4.370 2.156 1.00 0.00 C ATOM 890 C ALA A 55 11.227 4.800 0.841 1.00 0.00 C ATOM 891 O ALA A 55 11.357 5.979 0.569 1.00 0.00 O ATOM 892 CB ALA A 55 11.606 3.822 3.135 1.00 0.00 C ATOM 0 H ALA A 55 9.992 2.309 1.940 1.00 0.00 H new ATOM 0 HA ALA A 55 10.054 5.245 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.338 4.598 3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.115 3.512 4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.110 2.965 2.687 1.00 0.00 H new ATOM 898 N ALA A 56 11.646 3.860 0.017 1.00 0.00 N ATOM 899 CA ALA A 56 12.298 4.243 -1.283 1.00 0.00 C ATOM 900 C ALA A 56 11.254 4.277 -2.410 1.00 0.00 C ATOM 901 O ALA A 56 11.386 3.593 -3.409 1.00 0.00 O ATOM 902 CB ALA A 56 13.348 3.171 -1.564 1.00 0.00 C ATOM 0 H ALA A 56 11.566 2.857 0.186 1.00 0.00 H new ATOM 0 HA ALA A 56 12.749 5.234 -1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.857 3.397 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 56 14.075 3.152 -0.752 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.863 2.198 -1.640 1.00 0.00 H new ATOM 908 N PHE A 57 10.221 5.072 -2.260 1.00 0.00 N ATOM 909 CA PHE A 57 9.172 5.152 -3.334 1.00 0.00 C ATOM 910 C PHE A 57 9.500 6.291 -4.313 1.00 0.00 C ATOM 911 O PHE A 57 9.307 6.156 -5.506 1.00 0.00 O ATOM 912 CB PHE A 57 7.845 5.428 -2.613 1.00 0.00 C ATOM 913 CG PHE A 57 6.707 5.349 -3.604 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.510 6.382 -4.528 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.850 4.242 -3.597 1.00 0.00 C ATOM 916 CE1 PHE A 57 5.455 6.308 -5.444 1.00 0.00 C ATOM 917 CE2 PHE A 57 4.795 4.168 -4.514 1.00 0.00 C ATOM 918 CZ PHE A 57 4.597 5.201 -5.438 1.00 0.00 C ATOM 0 H PHE A 57 10.057 5.666 -1.447 1.00 0.00 H new ATOM 0 HA PHE A 57 9.122 4.231 -3.915 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.696 4.703 -1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.869 6.414 -2.149 1.00 0.00 H new ATOM 0 HD1 PHE A 57 7.172 7.235 -4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.003 3.445 -2.884 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.302 7.105 -6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.134 3.314 -4.509 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.783 5.144 -6.146 1.00 0.00 H new ATOM 928 N GLN A 58 9.995 7.411 -3.824 1.00 0.00 N ATOM 929 CA GLN A 58 10.331 8.544 -4.741 1.00 0.00 C ATOM 930 C GLN A 58 11.761 9.039 -4.473 1.00 0.00 C ATOM 931 O GLN A 58 12.012 10.231 -4.450 1.00 0.00 O ATOM 932 CB GLN A 58 9.304 9.641 -4.429 1.00 0.00 C ATOM 933 CG GLN A 58 9.393 10.048 -2.952 1.00 0.00 C ATOM 934 CD GLN A 58 9.222 11.568 -2.824 1.00 0.00 C ATOM 935 OE1 GLN A 58 8.229 12.032 -2.299 1.00 0.00 O ATOM 936 NE2 GLN A 58 10.151 12.371 -3.282 1.00 0.00 N ATOM 0 H GLN A 58 10.178 7.584 -2.836 1.00 0.00 H new ATOM 0 HA GLN A 58 10.292 8.248 -5.789 1.00 0.00 H new ATOM 0 HB2 GLN A 58 9.484 10.509 -5.064 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.299 9.283 -4.655 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.622 9.536 -2.376 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.355 9.744 -2.538 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.986 11.986 -3.723 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.039 13.381 -3.197 1.00 0.00 H new ATOM 945 N GLN A 59 12.702 8.139 -4.268 1.00 0.00 N ATOM 946 CA GLN A 59 14.106 8.570 -4.003 1.00 0.00 C ATOM 947 C GLN A 59 15.094 7.608 -4.684 1.00 0.00 C ATOM 948 O GLN A 59 16.120 7.273 -4.121 1.00 0.00 O ATOM 949 CB GLN A 59 14.259 8.509 -2.483 1.00 0.00 C ATOM 950 CG GLN A 59 15.567 9.188 -2.071 1.00 0.00 C ATOM 951 CD GLN A 59 16.165 8.460 -0.861 1.00 0.00 C ATOM 952 OE1 GLN A 59 16.203 9.003 0.225 1.00 0.00 O ATOM 953 NE2 GLN A 59 16.639 7.245 -0.998 1.00 0.00 N ATOM 0 H GLN A 59 12.552 7.130 -4.274 1.00 0.00 H new ATOM 0 HA GLN A 59 14.313 9.566 -4.393 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.414 9.002 -2.002 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.255 7.472 -2.148 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.273 9.175 -2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.384 10.234 -1.825 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.609 6.785 -1.908 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.038 6.759 -0.194 1.00 0.00 H new ATOM 962 N GLY A 60 14.798 7.161 -5.889 1.00 0.00 N ATOM 963 CA GLY A 60 15.727 6.223 -6.589 1.00 0.00 C ATOM 964 C GLY A 60 15.780 6.569 -8.084 1.00 0.00 C ATOM 965 O GLY A 60 16.490 7.470 -8.488 1.00 0.00 O ATOM 0 H GLY A 60 13.956 7.407 -6.410 1.00 0.00 H new ATOM 0 HA2 GLY A 60 16.724 6.291 -6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 60 15.391 5.195 -6.455 1.00 0.00 H new ATOM 969 N LYS A 61 15.036 5.862 -8.912 1.00 0.00 N ATOM 970 CA LYS A 61 15.054 6.161 -10.376 1.00 0.00 C ATOM 971 C LYS A 61 13.665 6.609 -10.842 1.00 0.00 C ATOM 972 O LYS A 61 13.440 6.621 -12.040 1.00 0.00 O ATOM 973 CB LYS A 61 15.443 4.842 -11.044 1.00 0.00 C ATOM 974 CG LYS A 61 16.963 4.784 -11.215 1.00 0.00 C ATOM 975 CD LYS A 61 17.354 3.455 -11.863 1.00 0.00 C ATOM 976 CE LYS A 61 18.834 3.494 -12.254 1.00 0.00 C ATOM 977 NZ LYS A 61 18.961 2.518 -13.372 1.00 0.00 N ATOM 978 OXT LYS A 61 12.852 6.932 -9.992 1.00 0.00 O ATOM 0 H LYS A 61 14.422 5.096 -8.633 1.00 0.00 H new ATOM 0 HA LYS A 61 15.747 6.965 -10.625 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.102 4.002 -10.439 1.00 0.00 H new ATOM 0 HB3 LYS A 61 14.954 4.755 -12.014 1.00 0.00 H new ATOM 0 HG2 LYS A 61 17.302 5.615 -11.833 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.453 4.886 -10.247 1.00 0.00 H new ATOM 0 HD2 LYS A 61 17.171 2.633 -11.171 1.00 0.00 H new ATOM 0 HD3 LYS A 61 16.739 3.273 -12.744 1.00 0.00 H new ATOM 0 HE2 LYS A 61 19.134 4.494 -12.567 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.472 3.218 -11.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 19.949 2.487 -13.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 18.675 1.574 -13.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 18.348 2.810 -14.159 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.764 2.113 0.042 1.00 0.00 ZN