USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 174:sc= 0 (180deg=-0.0197) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc=-0.00889 (180deg=-0.142) USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= -0.0113 (180deg=-1.25) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 140:sc= -0.787 (180deg=-3.4!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00446 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.163 K(o=-0.16,f=-2.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00513 USER MOD Single : A 30 THR OG1 : rot 82:sc= 1.25 USER MOD Single : A 32 GLN : amide:sc= -3.73 K(o=-3.7,f=-5.3!) USER MOD Single : A 36 THR OG1 : rot -23:sc= 0.133 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.684 25.673 -14.698 1.00 0.00 N ATOM 2 CA GLY A 1 -4.069 24.359 -14.700 1.00 0.00 C ATOM 3 C GLY A 1 -4.587 23.475 -13.583 1.00 0.00 C ATOM 4 O GLY A 1 -3.817 22.766 -12.935 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.225 26.272 -15.414 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.696 25.583 -14.919 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.572 26.107 -13.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.256 23.875 -15.659 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.989 24.467 -14.603 1.00 0.00 H new ATOM 8 N SER A 2 -5.896 23.518 -13.354 1.00 0.00 N ATOM 9 CA SER A 2 -6.515 22.719 -12.304 1.00 0.00 C ATOM 10 C SER A 2 -7.011 21.386 -12.856 1.00 0.00 C ATOM 11 O SER A 2 -7.860 21.347 -13.746 1.00 0.00 O ATOM 12 CB SER A 2 -7.677 23.485 -11.669 1.00 0.00 C ATOM 13 OG SER A 2 -7.273 24.781 -11.263 1.00 0.00 O ATOM 0 H SER A 2 -6.548 24.098 -13.882 1.00 0.00 H new ATOM 0 HA SER A 2 -5.761 22.519 -11.542 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.498 23.563 -12.382 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.054 22.932 -10.809 1.00 0.00 H new ATOM 0 HG SER A 2 -8.034 25.250 -10.862 1.00 0.00 H new ATOM 19 N SER A 3 -6.474 20.294 -12.321 1.00 0.00 N ATOM 20 CA SER A 3 -6.857 18.958 -12.761 1.00 0.00 C ATOM 21 C SER A 3 -8.345 18.903 -13.095 1.00 0.00 C ATOM 22 O SER A 3 -9.195 19.060 -12.219 1.00 0.00 O ATOM 23 CB SER A 3 -6.526 17.927 -11.681 1.00 0.00 C ATOM 24 OG SER A 3 -6.384 16.632 -12.239 1.00 0.00 O ATOM 0 H SER A 3 -5.772 20.309 -11.581 1.00 0.00 H new ATOM 0 HA SER A 3 -6.291 18.722 -13.662 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.604 18.211 -11.173 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.315 17.918 -10.929 1.00 0.00 H new ATOM 0 HG SER A 3 -6.171 15.991 -11.529 1.00 0.00 H new ATOM 30 N GLY A 4 -8.652 18.677 -14.369 1.00 0.00 N ATOM 31 CA GLY A 4 -10.037 18.605 -14.797 1.00 0.00 C ATOM 32 C GLY A 4 -10.582 17.191 -14.761 1.00 0.00 C ATOM 33 O GLY A 4 -10.161 16.336 -15.541 1.00 0.00 O ATOM 0 H GLY A 4 -7.966 18.543 -15.112 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.646 19.242 -14.156 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.122 18.998 -15.810 1.00 0.00 H new ATOM 37 N SER A 5 -11.520 16.942 -13.853 1.00 0.00 N ATOM 38 CA SER A 5 -12.119 15.620 -13.715 1.00 0.00 C ATOM 39 C SER A 5 -13.576 15.727 -13.274 1.00 0.00 C ATOM 40 O SER A 5 -13.972 16.701 -12.634 1.00 0.00 O ATOM 41 CB SER A 5 -11.330 14.782 -12.707 1.00 0.00 C ATOM 42 OG SER A 5 -11.439 13.399 -12.997 1.00 0.00 O ATOM 0 H SER A 5 -11.882 17.639 -13.202 1.00 0.00 H new ATOM 0 HA SER A 5 -12.087 15.130 -14.688 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.281 15.079 -12.724 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.699 14.976 -11.700 1.00 0.00 H new ATOM 0 HG SER A 5 -10.925 12.885 -12.340 1.00 0.00 H new ATOM 48 N SER A 6 -14.368 14.718 -13.622 1.00 0.00 N ATOM 49 CA SER A 6 -15.782 14.699 -13.266 1.00 0.00 C ATOM 50 C SER A 6 -16.117 13.465 -12.434 1.00 0.00 C ATOM 51 O SER A 6 -16.610 12.466 -12.955 1.00 0.00 O ATOM 52 CB SER A 6 -16.647 14.727 -14.528 1.00 0.00 C ATOM 53 OG SER A 6 -17.916 15.300 -14.263 1.00 0.00 O ATOM 0 H SER A 6 -14.055 13.903 -14.150 1.00 0.00 H new ATOM 0 HA SER A 6 -15.993 15.586 -12.669 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.142 15.298 -15.307 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.774 13.713 -14.908 1.00 0.00 H new ATOM 0 HG SER A 6 -18.449 15.308 -15.085 1.00 0.00 H new ATOM 59 N GLY A 7 -15.843 13.543 -11.135 1.00 0.00 N ATOM 60 CA GLY A 7 -16.121 12.427 -10.250 1.00 0.00 C ATOM 61 C GLY A 7 -15.612 11.110 -10.801 1.00 0.00 C ATOM 62 O GLY A 7 -16.395 10.200 -11.079 1.00 0.00 O ATOM 0 H GLY A 7 -15.434 14.359 -10.680 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.661 12.613 -9.280 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.196 12.357 -10.085 1.00 0.00 H new ATOM 66 N THR A 8 -14.297 11.005 -10.962 1.00 0.00 N ATOM 67 CA THR A 8 -13.685 9.791 -11.487 1.00 0.00 C ATOM 68 C THR A 8 -12.572 9.296 -10.570 1.00 0.00 C ATOM 69 O THR A 8 -11.510 9.912 -10.478 1.00 0.00 O ATOM 70 CB THR A 8 -13.110 10.016 -12.898 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.107 10.594 -13.747 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.622 8.707 -13.499 1.00 0.00 C ATOM 0 H THR A 8 -13.635 11.747 -10.736 1.00 0.00 H new ATOM 0 HA THR A 8 -14.471 9.038 -11.539 1.00 0.00 H new ATOM 0 HB THR A 8 -12.263 10.698 -12.816 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.733 10.735 -14.642 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.220 8.891 -14.495 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.842 8.284 -12.866 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.454 8.006 -13.567 1.00 0.00 H new ATOM 80 N LYS A 9 -12.821 8.180 -9.894 1.00 0.00 N ATOM 81 CA LYS A 9 -11.840 7.600 -8.986 1.00 0.00 C ATOM 82 C LYS A 9 -11.349 6.251 -9.503 1.00 0.00 C ATOM 83 O LYS A 9 -12.046 5.243 -9.392 1.00 0.00 O ATOM 84 CB LYS A 9 -12.443 7.433 -7.589 1.00 0.00 C ATOM 85 CG LYS A 9 -11.410 7.430 -6.476 1.00 0.00 C ATOM 86 CD LYS A 9 -12.018 7.856 -5.150 1.00 0.00 C ATOM 87 CE LYS A 9 -12.689 6.688 -4.444 1.00 0.00 C ATOM 88 NZ LYS A 9 -11.694 5.732 -3.885 1.00 0.00 N ATOM 0 H LYS A 9 -13.695 7.659 -9.958 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.989 8.279 -8.930 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.154 8.240 -7.411 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.005 6.499 -7.554 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.983 6.432 -6.378 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.592 8.103 -6.735 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.241 8.272 -4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.748 8.647 -5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.322 7.065 -3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.340 6.166 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.164 5.100 -3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.283 5.168 -4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.939 6.260 -3.402 1.00 0.00 H new ATOM 102 N GLU A 10 -10.145 6.242 -10.068 1.00 0.00 N ATOM 103 CA GLU A 10 -9.563 5.016 -10.601 1.00 0.00 C ATOM 104 C GLU A 10 -8.116 4.858 -10.144 1.00 0.00 C ATOM 105 O GLU A 10 -7.360 5.828 -10.088 1.00 0.00 O ATOM 106 CB GLU A 10 -9.628 5.018 -12.130 1.00 0.00 C ATOM 107 CG GLU A 10 -8.381 5.579 -12.793 1.00 0.00 C ATOM 108 CD GLU A 10 -8.652 6.116 -14.185 1.00 0.00 C ATOM 109 OE1 GLU A 10 -9.829 6.394 -14.496 1.00 0.00 O ATOM 110 OE2 GLU A 10 -7.685 6.259 -14.963 1.00 0.00 O ATOM 0 H GLU A 10 -9.555 7.068 -10.168 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.141 4.174 -10.220 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.787 3.998 -12.480 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.492 5.602 -12.447 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.972 6.377 -12.173 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.622 4.799 -12.850 1.00 0.00 H new ATOM 117 N LYS A 11 -7.736 3.627 -9.817 1.00 0.00 N ATOM 118 CA LYS A 11 -6.380 3.338 -9.365 1.00 0.00 C ATOM 119 C LYS A 11 -5.816 4.505 -8.560 1.00 0.00 C ATOM 120 O LYS A 11 -4.716 4.994 -8.819 1.00 0.00 O ATOM 121 CB LYS A 11 -5.473 3.044 -10.561 1.00 0.00 C ATOM 122 CG LYS A 11 -6.020 1.974 -11.490 1.00 0.00 C ATOM 123 CD LYS A 11 -4.902 1.199 -12.167 1.00 0.00 C ATOM 124 CE LYS A 11 -5.377 -0.168 -12.636 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.403 -1.158 -11.524 1.00 0.00 N ATOM 0 H LYS A 11 -8.349 2.813 -9.857 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.417 2.459 -8.722 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.323 3.963 -11.127 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.495 2.731 -10.196 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.650 1.287 -10.924 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.653 2.437 -12.247 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.528 1.767 -13.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.070 1.078 -11.474 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.375 -0.078 -13.065 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.720 -0.529 -13.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.151 -1.858 -11.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.484 -1.641 -11.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.592 -0.667 -10.627 1.00 0.00 H new ATOM 139 N PRO A 12 -6.583 4.961 -7.559 1.00 0.00 N ATOM 140 CA PRO A 12 -6.178 6.074 -6.696 1.00 0.00 C ATOM 141 C PRO A 12 -5.025 5.700 -5.771 1.00 0.00 C ATOM 142 O PRO A 12 -4.196 6.542 -5.424 1.00 0.00 O ATOM 143 CB PRO A 12 -7.441 6.370 -5.883 1.00 0.00 C ATOM 144 CG PRO A 12 -8.196 5.085 -5.874 1.00 0.00 C ATOM 145 CD PRO A 12 -7.906 4.426 -7.194 1.00 0.00 C ATOM 0 HA PRO A 12 -5.816 6.926 -7.272 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.194 6.691 -4.871 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.026 7.170 -6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.880 4.453 -5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.265 5.261 -5.752 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.890 3.340 -7.106 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.660 4.674 -7.941 1.00 0.00 H new ATOM 153 N TYR A 13 -4.977 4.433 -5.375 1.00 0.00 N ATOM 154 CA TYR A 13 -3.926 3.948 -4.488 1.00 0.00 C ATOM 155 C TYR A 13 -2.588 3.877 -5.218 1.00 0.00 C ATOM 156 O TYR A 13 -2.408 3.074 -6.134 1.00 0.00 O ATOM 157 CB TYR A 13 -4.292 2.570 -3.935 1.00 0.00 C ATOM 158 CG TYR A 13 -5.337 2.614 -2.844 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.318 3.598 -2.833 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.344 1.672 -1.822 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.275 3.643 -1.838 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.298 1.708 -0.824 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.261 2.695 -0.835 1.00 0.00 C ATOM 164 OH TYR A 13 -8.212 2.735 0.158 1.00 0.00 O ATOM 0 H TYR A 13 -5.654 3.723 -5.654 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.831 4.650 -3.660 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.656 1.945 -4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.392 2.093 -3.546 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.332 4.341 -3.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.590 0.899 -1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.030 4.415 -1.845 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.290 0.967 -0.039 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.062 1.997 0.785 1.00 0.00 H new ATOM 174 N LYS A 14 -1.651 4.723 -4.805 1.00 0.00 N ATOM 175 CA LYS A 14 -0.327 4.757 -5.415 1.00 0.00 C ATOM 176 C LYS A 14 0.725 4.195 -4.465 1.00 0.00 C ATOM 177 O LYS A 14 0.746 4.526 -3.279 1.00 0.00 O ATOM 178 CB LYS A 14 0.039 6.190 -5.809 1.00 0.00 C ATOM 179 CG LYS A 14 1.505 6.367 -6.165 1.00 0.00 C ATOM 180 CD LYS A 14 1.723 7.598 -7.029 1.00 0.00 C ATOM 181 CE LYS A 14 3.153 8.107 -6.923 1.00 0.00 C ATOM 182 NZ LYS A 14 3.327 9.033 -5.770 1.00 0.00 N ATOM 0 H LYS A 14 -1.784 5.395 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.351 4.135 -6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.572 6.491 -6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.210 6.859 -4.985 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.094 6.453 -5.252 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.862 5.483 -6.693 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.497 7.359 -8.068 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.032 8.384 -6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.833 7.262 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.425 8.620 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.314 9.358 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.697 9.852 -5.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.092 8.536 -4.887 1.00 0.00 H new ATOM 196 N CYS A 15 1.599 3.345 -4.993 1.00 0.00 N ATOM 197 CA CYS A 15 2.655 2.737 -4.192 1.00 0.00 C ATOM 198 C CYS A 15 3.764 3.744 -3.901 1.00 0.00 C ATOM 199 O CYS A 15 4.554 4.086 -4.782 1.00 0.00 O ATOM 200 CB CYS A 15 3.234 1.519 -4.914 1.00 0.00 C ATOM 201 SG CYS A 15 4.416 0.556 -3.917 1.00 0.00 S ATOM 0 H CYS A 15 1.597 3.061 -5.973 1.00 0.00 H new ATOM 0 HA CYS A 15 2.220 2.417 -3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.415 0.867 -5.218 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.731 1.852 -5.825 1.00 0.00 H new ATOM 206 N TYR A 16 3.817 4.215 -2.660 1.00 0.00 N ATOM 207 CA TYR A 16 4.828 5.184 -2.253 1.00 0.00 C ATOM 208 C TYR A 16 6.222 4.565 -2.289 1.00 0.00 C ATOM 209 O TYR A 16 7.226 5.265 -2.169 1.00 0.00 O ATOM 210 CB TYR A 16 4.526 5.707 -0.848 1.00 0.00 C ATOM 211 CG TYR A 16 3.070 6.053 -0.631 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.344 6.728 -1.604 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.421 5.707 0.548 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.014 7.047 -1.410 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.091 6.021 0.750 1.00 0.00 C ATOM 216 CZ TYR A 16 0.392 6.691 -0.232 1.00 0.00 C ATOM 217 OH TYR A 16 -0.933 7.007 -0.033 1.00 0.00 O ATOM 0 H TYR A 16 3.172 3.942 -1.919 1.00 0.00 H new ATOM 0 HA TYR A 16 4.802 6.016 -2.957 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.825 4.955 -0.117 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.133 6.593 -0.661 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.828 7.008 -2.528 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.966 5.184 1.320 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.464 7.572 -2.177 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.601 5.743 1.672 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.218 6.684 0.847 1.00 0.00 H new ATOM 227 N GLU A 17 6.273 3.247 -2.454 1.00 0.00 N ATOM 228 CA GLU A 17 7.543 2.533 -2.506 1.00 0.00 C ATOM 229 C GLU A 17 8.246 2.768 -3.840 1.00 0.00 C ATOM 230 O GLU A 17 9.427 3.114 -3.880 1.00 0.00 O ATOM 231 CB GLU A 17 7.321 1.034 -2.291 1.00 0.00 C ATOM 232 CG GLU A 17 6.383 0.718 -1.138 1.00 0.00 C ATOM 233 CD GLU A 17 6.653 -0.642 -0.523 1.00 0.00 C ATOM 234 OE1 GLU A 17 6.069 -1.636 -1.004 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.447 -0.713 0.438 1.00 0.00 O ATOM 0 H GLU A 17 5.450 2.653 -2.554 1.00 0.00 H new ATOM 0 HA GLU A 17 8.178 2.917 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.918 0.600 -3.206 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.283 0.555 -2.108 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.484 1.486 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.353 0.755 -1.492 1.00 0.00 H new ATOM 242 N CYS A 18 7.511 2.576 -4.931 1.00 0.00 N ATOM 243 CA CYS A 18 8.062 2.765 -6.267 1.00 0.00 C ATOM 244 C CYS A 18 7.301 3.852 -7.020 1.00 0.00 C ATOM 245 O CYS A 18 7.898 4.679 -7.708 1.00 0.00 O ATOM 246 CB CYS A 18 8.009 1.453 -7.053 1.00 0.00 C ATOM 247 SG CYS A 18 6.322 0.873 -7.420 1.00 0.00 S ATOM 0 H CYS A 18 6.532 2.290 -4.915 1.00 0.00 H new ATOM 0 HA CYS A 18 9.101 3.078 -6.164 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.549 1.582 -7.991 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.532 0.682 -6.487 1.00 0.00 H new ATOM 252 N GLY A 19 5.979 3.845 -6.883 1.00 0.00 N ATOM 253 CA GLY A 19 5.158 4.835 -7.555 1.00 0.00 C ATOM 254 C GLY A 19 4.056 4.207 -8.386 1.00 0.00 C ATOM 255 O GLY A 19 3.433 4.875 -9.212 1.00 0.00 O ATOM 0 H GLY A 19 5.462 3.171 -6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.715 5.500 -6.813 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.788 5.449 -8.198 1.00 0.00 H new ATOM 259 N LYS A 20 3.814 2.919 -8.168 1.00 0.00 N ATOM 260 CA LYS A 20 2.780 2.199 -8.903 1.00 0.00 C ATOM 261 C LYS A 20 1.391 2.687 -8.504 1.00 0.00 C ATOM 262 O LYS A 20 1.252 3.580 -7.670 1.00 0.00 O ATOM 263 CB LYS A 20 2.898 0.695 -8.647 1.00 0.00 C ATOM 264 CG LYS A 20 4.013 0.030 -9.434 1.00 0.00 C ATOM 265 CD LYS A 20 3.512 -0.516 -10.761 1.00 0.00 C ATOM 266 CE LYS A 20 3.040 -1.956 -10.628 1.00 0.00 C ATOM 267 NZ LYS A 20 4.168 -2.922 -10.747 1.00 0.00 N ATOM 0 H LYS A 20 4.320 2.352 -7.488 1.00 0.00 H new ATOM 0 HA LYS A 20 2.922 2.392 -9.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.066 0.528 -7.583 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.952 0.217 -8.899 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.811 0.750 -9.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.442 -0.781 -8.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.693 0.104 -11.125 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.309 -0.460 -11.503 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.547 -2.089 -9.665 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.298 -2.168 -11.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.042 -3.690 -10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.185 -3.319 -11.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.066 -2.432 -10.559 1.00 0.00 H new ATOM 281 N ALA A 21 0.365 2.092 -9.106 1.00 0.00 N ATOM 282 CA ALA A 21 -1.013 2.464 -8.810 1.00 0.00 C ATOM 283 C ALA A 21 -1.909 1.232 -8.732 1.00 0.00 C ATOM 284 O ALA A 21 -1.579 0.177 -9.274 1.00 0.00 O ATOM 285 CB ALA A 21 -1.535 3.433 -9.861 1.00 0.00 C ATOM 0 H ALA A 21 0.463 1.351 -9.801 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.030 2.956 -7.837 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.565 3.703 -9.628 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.917 4.331 -9.867 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.497 2.960 -10.842 1.00 0.00 H new ATOM 291 N PHE A 22 -3.043 1.373 -8.054 1.00 0.00 N ATOM 292 CA PHE A 22 -3.986 0.271 -7.904 1.00 0.00 C ATOM 293 C PHE A 22 -5.362 0.784 -7.490 1.00 0.00 C ATOM 294 O PHE A 22 -5.476 1.802 -6.807 1.00 0.00 O ATOM 295 CB PHE A 22 -3.470 -0.732 -6.869 1.00 0.00 C ATOM 296 CG PHE A 22 -2.037 -1.127 -7.079 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.010 -0.373 -6.534 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.716 -2.251 -7.823 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.311 -0.734 -6.725 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.397 -2.617 -8.017 1.00 0.00 C ATOM 301 CZ PHE A 22 0.617 -1.857 -7.468 1.00 0.00 C ATOM 0 H PHE A 22 -3.331 2.240 -7.600 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.080 -0.228 -8.869 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.578 -0.302 -5.873 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.093 -1.626 -6.899 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.244 0.507 -5.953 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.505 -2.848 -8.256 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.102 -0.139 -6.294 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.160 -3.496 -8.597 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.648 -2.141 -7.620 1.00 0.00 H new ATOM 311 N ARG A 23 -6.403 0.073 -7.910 1.00 0.00 N ATOM 312 CA ARG A 23 -7.771 0.457 -7.584 1.00 0.00 C ATOM 313 C ARG A 23 -8.059 0.242 -6.101 1.00 0.00 C ATOM 314 O ARG A 23 -8.437 1.173 -5.389 1.00 0.00 O ATOM 315 CB ARG A 23 -8.763 -0.345 -8.429 1.00 0.00 C ATOM 316 CG ARG A 23 -8.599 -0.134 -9.925 1.00 0.00 C ATOM 317 CD ARG A 23 -9.840 -0.570 -10.689 1.00 0.00 C ATOM 318 NE ARG A 23 -9.795 -0.155 -12.088 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.750 -0.435 -12.968 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.818 -1.127 -12.596 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.638 -0.022 -14.224 1.00 0.00 N ATOM 0 H ARG A 23 -6.325 -0.772 -8.476 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.887 1.517 -7.808 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.644 -1.405 -8.205 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.778 -0.070 -8.141 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.398 0.919 -10.125 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.735 -0.696 -10.280 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.936 -1.654 -10.635 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.725 -0.148 -10.214 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.987 0.379 -12.407 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.908 -1.446 -11.631 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.549 -1.340 -13.274 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.818 0.511 -14.514 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.372 -0.237 -14.899 1.00 0.00 H new ATOM 335 N THR A 24 -7.876 -0.992 -5.642 1.00 0.00 N ATOM 336 CA THR A 24 -8.117 -1.330 -4.245 1.00 0.00 C ATOM 337 C THR A 24 -6.807 -1.474 -3.480 1.00 0.00 C ATOM 338 O THR A 24 -5.726 -1.297 -4.042 1.00 0.00 O ATOM 339 CB THR A 24 -8.921 -2.638 -4.114 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.037 -3.763 -4.162 1.00 0.00 O ATOM 341 CG2 THR A 24 -9.955 -2.751 -5.224 1.00 0.00 C ATOM 0 H THR A 24 -7.562 -1.774 -6.217 1.00 0.00 H new ATOM 0 HA THR A 24 -8.696 -0.511 -3.818 1.00 0.00 H new ATOM 0 HB THR A 24 -9.440 -2.625 -3.156 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.555 -4.590 -4.076 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.510 -3.682 -5.111 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.644 -1.908 -5.166 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.453 -2.743 -6.191 1.00 0.00 H new ATOM 349 N ARG A 25 -6.909 -1.798 -2.195 1.00 0.00 N ATOM 350 CA ARG A 25 -5.731 -1.965 -1.353 1.00 0.00 C ATOM 351 C ARG A 25 -5.016 -3.275 -1.672 1.00 0.00 C ATOM 352 O ARG A 25 -3.838 -3.279 -2.029 1.00 0.00 O ATOM 353 CB ARG A 25 -6.126 -1.935 0.125 1.00 0.00 C ATOM 354 CG ARG A 25 -4.962 -2.181 1.071 1.00 0.00 C ATOM 355 CD ARG A 25 -3.957 -1.040 1.027 1.00 0.00 C ATOM 356 NE ARG A 25 -2.894 -1.208 2.014 1.00 0.00 N ATOM 357 CZ ARG A 25 -3.048 -0.958 3.310 1.00 0.00 C ATOM 358 NH1 ARG A 25 -4.215 -0.532 3.772 1.00 0.00 N ATOM 359 NH2 ARG A 25 -2.033 -1.136 4.146 1.00 0.00 N ATOM 0 H ARG A 25 -7.796 -1.950 -1.714 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.049 -1.139 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.571 -0.967 0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.893 -2.688 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.337 -2.298 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.466 -3.114 0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.520 -0.980 0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.472 -0.096 1.206 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.983 -1.535 1.691 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.998 -0.395 3.132 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.330 -0.341 4.767 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.134 -1.465 3.794 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.152 -0.944 5.141 1.00 0.00 H new ATOM 373 N SER A 26 -5.737 -4.384 -1.541 1.00 0.00 N ATOM 374 CA SER A 26 -5.170 -5.700 -1.812 1.00 0.00 C ATOM 375 C SER A 26 -4.392 -5.697 -3.125 1.00 0.00 C ATOM 376 O SER A 26 -3.349 -6.339 -3.242 1.00 0.00 O ATOM 377 CB SER A 26 -6.277 -6.754 -1.865 1.00 0.00 C ATOM 378 OG SER A 26 -5.751 -8.056 -1.673 1.00 0.00 O ATOM 0 H SER A 26 -6.714 -4.397 -1.249 1.00 0.00 H new ATOM 0 HA SER A 26 -4.482 -5.946 -1.003 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.022 -6.543 -1.098 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.787 -6.703 -2.827 1.00 0.00 H new ATOM 0 HG SER A 26 -6.479 -8.711 -1.710 1.00 0.00 H new ATOM 384 N ASN A 27 -4.908 -4.969 -4.109 1.00 0.00 N ATOM 385 CA ASN A 27 -4.263 -4.882 -5.415 1.00 0.00 C ATOM 386 C ASN A 27 -2.928 -4.152 -5.314 1.00 0.00 C ATOM 387 O ASN A 27 -1.998 -4.428 -6.073 1.00 0.00 O ATOM 388 CB ASN A 27 -5.176 -4.164 -6.411 1.00 0.00 C ATOM 389 CG ASN A 27 -6.087 -5.122 -7.154 1.00 0.00 C ATOM 390 OD1 ASN A 27 -5.861 -6.332 -7.162 1.00 0.00 O ATOM 391 ND2 ASN A 27 -7.124 -4.583 -7.785 1.00 0.00 N ATOM 0 H ASN A 27 -5.771 -4.431 -4.028 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.077 -5.896 -5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.781 -3.429 -5.880 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.566 -3.616 -7.129 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.771 -5.178 -8.303 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.273 -3.575 -7.752 1.00 0.00 H new ATOM 398 N LEU A 28 -2.839 -3.220 -4.372 1.00 0.00 N ATOM 399 CA LEU A 28 -1.617 -2.449 -4.170 1.00 0.00 C ATOM 400 C LEU A 28 -0.609 -3.236 -3.338 1.00 0.00 C ATOM 401 O LEU A 28 0.491 -3.542 -3.801 1.00 0.00 O ATOM 402 CB LEU A 28 -1.936 -1.120 -3.483 1.00 0.00 C ATOM 403 CG LEU A 28 -0.824 -0.529 -2.616 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.395 -0.200 -3.463 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.319 0.711 -1.886 1.00 0.00 C ATOM 0 H LEU A 28 -3.599 -2.980 -3.735 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.177 -2.249 -5.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.198 -0.391 -4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.820 -1.259 -2.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.535 -1.272 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.176 0.220 -2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.763 -1.109 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.121 0.525 -4.229 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.514 1.118 -1.274 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.636 1.459 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.162 0.445 -1.248 1.00 0.00 H new ATOM 417 N THR A 29 -0.991 -3.562 -2.108 1.00 0.00 N ATOM 418 CA THR A 29 -0.122 -4.314 -1.211 1.00 0.00 C ATOM 419 C THR A 29 0.446 -5.548 -1.903 1.00 0.00 C ATOM 420 O THR A 29 1.648 -5.808 -1.846 1.00 0.00 O ATOM 421 CB THR A 29 -0.870 -4.751 0.062 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.239 -3.601 0.832 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.007 -5.677 0.906 1.00 0.00 C ATOM 0 H THR A 29 -1.897 -3.317 -1.709 1.00 0.00 H new ATOM 0 HA THR A 29 0.695 -3.649 -0.932 1.00 0.00 H new ATOM 0 HB THR A 29 -1.768 -5.291 -0.238 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.716 -3.887 1.639 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.557 -5.972 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.248 -6.565 0.327 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.907 -5.158 1.197 1.00 0.00 H new ATOM 431 N THR A 30 -0.428 -6.308 -2.557 1.00 0.00 N ATOM 432 CA THR A 30 -0.014 -7.517 -3.259 1.00 0.00 C ATOM 433 C THR A 30 1.232 -7.264 -4.100 1.00 0.00 C ATOM 434 O THR A 30 2.024 -8.175 -4.344 1.00 0.00 O ATOM 435 CB THR A 30 -1.136 -8.048 -4.171 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.156 -8.669 -3.381 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.587 -9.049 -5.176 1.00 0.00 C ATOM 0 H THR A 30 -1.426 -6.107 -2.615 1.00 0.00 H new ATOM 0 HA THR A 30 0.210 -8.264 -2.498 1.00 0.00 H new ATOM 0 HB THR A 30 -1.561 -7.205 -4.716 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.759 -7.982 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.397 -9.410 -5.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.169 -8.566 -5.795 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.139 -9.889 -4.645 1.00 0.00 H new ATOM 445 N HIS A 31 1.402 -6.021 -4.540 1.00 0.00 N ATOM 446 CA HIS A 31 2.554 -5.649 -5.354 1.00 0.00 C ATOM 447 C HIS A 31 3.680 -5.101 -4.483 1.00 0.00 C ATOM 448 O HIS A 31 4.858 -5.278 -4.792 1.00 0.00 O ATOM 449 CB HIS A 31 2.151 -4.609 -6.400 1.00 0.00 C ATOM 450 CG HIS A 31 3.259 -3.672 -6.771 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.128 -3.910 -7.815 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.636 -2.490 -6.231 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.993 -2.915 -7.899 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.715 -2.039 -6.950 1.00 0.00 N ATOM 0 H HIS A 31 0.757 -5.255 -4.347 1.00 0.00 H new ATOM 0 HA HIS A 31 2.914 -6.544 -5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.805 -5.123 -7.297 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.309 -4.031 -6.020 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.106 -4.726 -8.426 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.174 -1.994 -5.390 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.792 -2.832 -8.621 1.00 0.00 H new ATOM 462 N GLN A 32 3.308 -4.435 -3.394 1.00 0.00 N ATOM 463 CA GLN A 32 4.288 -3.860 -2.479 1.00 0.00 C ATOM 464 C GLN A 32 5.210 -4.939 -1.921 1.00 0.00 C ATOM 465 O GLN A 32 6.288 -4.643 -1.406 1.00 0.00 O ATOM 466 CB GLN A 32 3.582 -3.133 -1.334 1.00 0.00 C ATOM 467 CG GLN A 32 2.883 -1.854 -1.764 1.00 0.00 C ATOM 468 CD GLN A 32 2.874 -0.799 -0.675 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.896 -0.533 -0.043 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.715 -0.191 -0.450 1.00 0.00 N ATOM 0 H GLN A 32 2.337 -4.280 -3.124 1.00 0.00 H new ATOM 0 HA GLN A 32 4.892 -3.144 -3.036 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.850 -3.804 -0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.312 -2.896 -0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.378 -1.453 -2.648 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.857 -2.084 -2.050 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.892 -0.443 -0.998 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.648 0.528 0.271 1.00 0.00 H new ATOM 479 N VAL A 33 4.778 -6.192 -2.026 1.00 0.00 N ATOM 480 CA VAL A 33 5.565 -7.316 -1.532 1.00 0.00 C ATOM 481 C VAL A 33 6.993 -7.263 -2.064 1.00 0.00 C ATOM 482 O VAL A 33 7.943 -7.599 -1.356 1.00 0.00 O ATOM 483 CB VAL A 33 4.931 -8.663 -1.929 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.712 -9.819 -1.323 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.472 -8.711 -1.501 1.00 0.00 C ATOM 0 H VAL A 33 3.887 -6.454 -2.449 1.00 0.00 H new ATOM 0 HA VAL A 33 5.582 -7.237 -0.445 1.00 0.00 H new ATOM 0 HB VAL A 33 4.971 -8.759 -3.014 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.250 -10.762 -1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.740 -9.792 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.706 -9.732 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.040 -9.669 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.406 -8.594 -0.419 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.923 -7.904 -1.987 1.00 0.00 H new ATOM 495 N ILE A 34 7.137 -6.838 -3.315 1.00 0.00 N ATOM 496 CA ILE A 34 8.450 -6.739 -3.941 1.00 0.00 C ATOM 497 C ILE A 34 9.392 -5.874 -3.110 1.00 0.00 C ATOM 498 O ILE A 34 10.607 -6.075 -3.119 1.00 0.00 O ATOM 499 CB ILE A 34 8.353 -6.153 -5.362 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.917 -4.688 -5.305 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.383 -6.967 -6.206 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.639 -4.086 -6.664 1.00 0.00 C ATOM 0 H ILE A 34 6.361 -6.557 -3.915 1.00 0.00 H new ATOM 0 HA ILE A 34 8.848 -7.752 -4.000 1.00 0.00 H new ATOM 0 HB ILE A 34 9.338 -6.202 -5.826 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.020 -4.608 -4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.694 -4.105 -4.811 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.325 -6.540 -7.207 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.733 -7.997 -6.270 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.395 -6.947 -5.746 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.335 -3.046 -6.546 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.541 -4.133 -7.274 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.840 -4.644 -7.153 1.00 0.00 H new ATOM 514 N HIS A 35 8.823 -4.912 -2.390 1.00 0.00 N ATOM 515 CA HIS A 35 9.612 -4.017 -1.551 1.00 0.00 C ATOM 516 C HIS A 35 9.751 -4.579 -0.139 1.00 0.00 C ATOM 517 O HIS A 35 10.613 -4.151 0.629 1.00 0.00 O ATOM 518 CB HIS A 35 8.967 -2.632 -1.499 1.00 0.00 C ATOM 519 CG HIS A 35 8.714 -2.038 -2.851 1.00 0.00 C ATOM 520 ND1 HIS A 35 9.725 -1.647 -3.703 1.00 0.00 N ATOM 521 CD2 HIS A 35 7.555 -1.772 -3.498 1.00 0.00 C ATOM 522 CE1 HIS A 35 9.200 -1.164 -4.814 1.00 0.00 C ATOM 523 NE2 HIS A 35 7.884 -1.229 -4.716 1.00 0.00 N ATOM 0 H HIS A 35 7.819 -4.732 -2.371 1.00 0.00 H new ATOM 0 HA HIS A 35 10.606 -3.930 -1.989 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.023 -2.700 -0.959 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.612 -1.961 -0.931 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.723 -1.720 -3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.557 -1.953 -3.126 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.752 -0.781 -5.659 1.00 0.00 H new ATOM 531 N THR A 36 8.897 -5.541 0.197 1.00 0.00 N ATOM 532 CA THR A 36 8.924 -6.160 1.516 1.00 0.00 C ATOM 533 C THR A 36 9.753 -7.439 1.506 1.00 0.00 C ATOM 534 O THR A 36 9.551 -8.315 0.667 1.00 0.00 O ATOM 535 CB THR A 36 7.502 -6.488 2.012 1.00 0.00 C ATOM 536 OG1 THR A 36 6.976 -7.605 1.287 1.00 0.00 O ATOM 537 CG2 THR A 36 6.581 -5.288 1.844 1.00 0.00 C ATOM 0 H THR A 36 8.178 -5.908 -0.427 1.00 0.00 H new ATOM 0 HA THR A 36 9.381 -5.439 2.194 1.00 0.00 H new ATOM 0 HB THR A 36 7.558 -6.738 3.072 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.438 -7.683 0.426 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.583 -5.543 2.201 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.969 -4.448 2.420 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.531 -5.013 0.791 1.00 0.00 H new ATOM 545 N GLY A 37 10.688 -7.540 2.447 1.00 0.00 N ATOM 546 CA GLY A 37 11.534 -8.716 2.529 1.00 0.00 C ATOM 547 C GLY A 37 12.929 -8.466 1.990 1.00 0.00 C ATOM 548 O GLY A 37 13.504 -9.322 1.319 1.00 0.00 O ATOM 0 H GLY A 37 10.874 -6.828 3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.602 -9.039 3.568 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.073 -9.531 1.971 1.00 0.00 H new ATOM 552 N GLU A 38 13.473 -7.289 2.284 1.00 0.00 N ATOM 553 CA GLU A 38 14.808 -6.929 1.822 1.00 0.00 C ATOM 554 C GLU A 38 15.660 -6.406 2.975 1.00 0.00 C ATOM 555 O GLU A 38 16.743 -6.924 3.246 1.00 0.00 O ATOM 556 CB GLU A 38 14.722 -5.874 0.717 1.00 0.00 C ATOM 557 CG GLU A 38 15.914 -5.880 -0.224 1.00 0.00 C ATOM 558 CD GLU A 38 17.168 -5.320 0.419 1.00 0.00 C ATOM 559 OE1 GLU A 38 17.254 -4.084 0.574 1.00 0.00 O ATOM 560 OE2 GLU A 38 18.063 -6.118 0.766 1.00 0.00 O ATOM 0 H GLU A 38 13.010 -6.570 2.839 1.00 0.00 H new ATOM 0 HA GLU A 38 15.281 -7.826 1.422 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.813 -6.039 0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.635 -4.888 1.174 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.105 -6.901 -0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.674 -5.296 -1.112 1.00 0.00 H new ATOM 567 N LYS A 39 15.163 -5.375 3.650 1.00 0.00 N ATOM 568 CA LYS A 39 15.876 -4.780 4.774 1.00 0.00 C ATOM 569 C LYS A 39 16.023 -5.780 5.916 1.00 0.00 C ATOM 570 O LYS A 39 15.034 -6.210 6.508 1.00 0.00 O ATOM 571 CB LYS A 39 15.141 -3.531 5.267 1.00 0.00 C ATOM 572 CG LYS A 39 15.981 -2.652 6.178 1.00 0.00 C ATOM 573 CD LYS A 39 16.875 -1.717 5.380 1.00 0.00 C ATOM 574 CE LYS A 39 18.143 -1.371 6.146 1.00 0.00 C ATOM 575 NZ LYS A 39 18.666 -0.027 5.774 1.00 0.00 N ATOM 0 H LYS A 39 14.268 -4.934 3.438 1.00 0.00 H new ATOM 0 HA LYS A 39 16.872 -4.497 4.432 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.819 -2.945 4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.240 -3.836 5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.327 -2.068 6.825 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.594 -3.279 6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.138 -2.185 4.431 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.330 -0.803 5.145 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.939 -1.398 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.905 -2.125 5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.530 0.172 6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.884 -0.009 4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.949 0.696 5.987 1.00 0.00 H new ATOM 589 N ARG A 40 17.264 -6.146 6.219 1.00 0.00 N ATOM 590 CA ARG A 40 17.540 -7.096 7.290 1.00 0.00 C ATOM 591 C ARG A 40 16.872 -6.659 8.590 1.00 0.00 C ATOM 592 O ARG A 40 16.227 -7.458 9.268 1.00 0.00 O ATOM 593 CB ARG A 40 19.049 -7.235 7.501 1.00 0.00 C ATOM 594 CG ARG A 40 19.800 -7.678 6.256 1.00 0.00 C ATOM 595 CD ARG A 40 21.283 -7.862 6.536 1.00 0.00 C ATOM 596 NE ARG A 40 21.973 -6.584 6.698 1.00 0.00 N ATOM 597 CZ ARG A 40 23.214 -6.472 7.156 1.00 0.00 C ATOM 598 NH1 ARG A 40 23.899 -7.555 7.496 1.00 0.00 N ATOM 599 NH2 ARG A 40 23.773 -5.275 7.275 1.00 0.00 N ATOM 0 H ARG A 40 18.094 -5.799 5.738 1.00 0.00 H new ATOM 0 HA ARG A 40 17.130 -8.063 6.998 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.450 -6.278 7.836 1.00 0.00 H new ATOM 0 HB3 ARG A 40 19.231 -7.954 8.300 1.00 0.00 H new ATOM 0 HG2 ARG A 40 19.379 -8.614 5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 40 19.667 -6.938 5.467 1.00 0.00 H new ATOM 0 HD2 ARG A 40 21.410 -8.459 7.439 1.00 0.00 H new ATOM 0 HD3 ARG A 40 21.740 -8.419 5.718 1.00 0.00 H new ATOM 0 HE ARG A 40 21.474 -5.731 6.445 1.00 0.00 H new ATOM 0 HH11 ARG A 40 23.473 -8.477 7.406 1.00 0.00 H new ATOM 0 HH12 ARG A 40 24.852 -7.466 7.848 1.00 0.00 H new ATOM 0 HH21 ARG A 40 23.249 -4.439 7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 40 24.727 -5.190 7.627 1.00 0.00 H new ATOM 613 N SER A 41 17.033 -5.384 8.932 1.00 0.00 N ATOM 614 CA SER A 41 16.449 -4.841 10.153 1.00 0.00 C ATOM 615 C SER A 41 14.939 -5.056 10.176 1.00 0.00 C ATOM 616 O SER A 41 14.381 -5.519 11.169 1.00 0.00 O ATOM 617 CB SER A 41 16.765 -3.349 10.275 1.00 0.00 C ATOM 618 OG SER A 41 16.436 -2.862 11.564 1.00 0.00 O ATOM 0 H SER A 41 17.563 -4.709 8.381 1.00 0.00 H new ATOM 0 HA SER A 41 16.886 -5.368 11.001 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.824 -3.181 10.079 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.209 -2.793 9.520 1.00 0.00 H new ATOM 0 HG SER A 41 16.649 -1.907 11.617 1.00 0.00 H new ATOM 624 N GLY A 42 14.282 -4.716 9.071 1.00 0.00 N ATOM 625 CA GLY A 42 12.843 -4.878 8.983 1.00 0.00 C ATOM 626 C GLY A 42 12.090 -3.731 9.628 1.00 0.00 C ATOM 627 O GLY A 42 12.507 -3.181 10.648 1.00 0.00 O ATOM 0 H GLY A 42 14.721 -4.331 8.235 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.553 -4.956 7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.556 -5.813 9.464 1.00 0.00 H new ATOM 631 N PRO A 43 10.952 -3.353 9.027 1.00 0.00 N ATOM 632 CA PRO A 43 10.116 -2.259 9.531 1.00 0.00 C ATOM 633 C PRO A 43 9.420 -2.618 10.840 1.00 0.00 C ATOM 634 O PRO A 43 8.337 -3.202 10.838 1.00 0.00 O ATOM 635 CB PRO A 43 9.087 -2.056 8.417 1.00 0.00 C ATOM 636 CG PRO A 43 9.013 -3.373 7.724 1.00 0.00 C ATOM 637 CD PRO A 43 10.394 -3.963 7.808 1.00 0.00 C ATOM 0 HA PRO A 43 10.702 -1.368 9.755 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.117 -1.767 8.822 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.395 -1.266 7.733 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.281 -4.024 8.201 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.703 -3.251 6.686 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.363 -5.050 7.881 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.989 -3.719 6.928 1.00 0.00 H new ATOM 645 N SER A 44 10.049 -2.264 11.956 1.00 0.00 N ATOM 646 CA SER A 44 9.492 -2.552 13.272 1.00 0.00 C ATOM 647 C SER A 44 9.381 -1.279 14.106 1.00 0.00 C ATOM 648 O SER A 44 10.255 -0.979 14.919 1.00 0.00 O ATOM 649 CB SER A 44 10.358 -3.580 14.003 1.00 0.00 C ATOM 650 OG SER A 44 10.273 -4.852 13.382 1.00 0.00 O ATOM 0 H SER A 44 10.945 -1.777 11.975 1.00 0.00 H new ATOM 0 HA SER A 44 8.492 -2.963 13.133 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.395 -3.245 14.013 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.038 -3.657 15.042 1.00 0.00 H new ATOM 0 HG SER A 44 10.836 -5.491 13.867 1.00 0.00 H new ATOM 656 N SER A 45 8.301 -0.534 13.896 1.00 0.00 N ATOM 657 CA SER A 45 8.076 0.709 14.625 1.00 0.00 C ATOM 658 C SER A 45 6.778 0.643 15.424 1.00 0.00 C ATOM 659 O SER A 45 5.927 -0.210 15.178 1.00 0.00 O ATOM 660 CB SER A 45 8.032 1.892 13.655 1.00 0.00 C ATOM 661 OG SER A 45 6.861 1.855 12.858 1.00 0.00 O ATOM 0 H SER A 45 7.568 -0.769 13.227 1.00 0.00 H new ATOM 0 HA SER A 45 8.903 0.849 15.321 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.065 2.827 14.215 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.913 1.873 13.013 1.00 0.00 H new ATOM 0 HG SER A 45 6.856 2.622 12.248 1.00 0.00 H new ATOM 667 N GLY A 46 6.636 1.552 16.384 1.00 0.00 N ATOM 668 CA GLY A 46 5.440 1.581 17.206 1.00 0.00 C ATOM 669 C GLY A 46 5.292 2.882 17.969 1.00 0.00 C ATOM 670 O GLY A 46 5.941 3.864 17.611 1.00 0.00 O ATOM 0 H GLY A 46 7.327 2.268 16.607 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.565 1.433 16.574 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.468 0.751 17.912 1.00 0.00 H new TER 674 GLY A 46 HETATM 675 ZN ZN A 201 5.796 -0.470 -5.540 1.00 0.00 ZN