USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 315 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0867 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 37:sc= 0.0858 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 11 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.00245) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -3.06! F(o=-3.8,f=-3.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.698 K(o=-0.7,f=-1.6) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0741) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 12:sc= 0.914 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.316 6.566 -33.080 1.00 0.00 N ATOM 2 CA GLY A 1 1.909 6.896 -31.727 1.00 0.00 C ATOM 3 C GLY A 1 2.341 8.290 -31.315 1.00 0.00 C ATOM 4 O GLY A 1 3.143 8.926 -31.999 1.00 0.00 O ATOM 0 H1 GLY A 1 1.473 6.443 -33.676 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.902 7.335 -33.464 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.866 5.683 -33.072 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.825 6.817 -31.647 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.333 6.168 -31.035 1.00 0.00 H new ATOM 8 N SER A 2 1.807 8.767 -30.195 1.00 0.00 N ATOM 9 CA SER A 2 2.138 10.097 -29.697 1.00 0.00 C ATOM 10 C SER A 2 1.702 10.256 -28.243 1.00 0.00 C ATOM 11 O SER A 2 0.928 9.452 -27.724 1.00 0.00 O ATOM 12 CB SER A 2 1.472 11.169 -30.561 1.00 0.00 C ATOM 13 OG SER A 2 0.073 11.207 -30.338 1.00 0.00 O ATOM 0 H SER A 2 1.144 8.253 -29.616 1.00 0.00 H new ATOM 0 HA SER A 2 3.220 10.219 -29.750 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.906 12.143 -30.336 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.670 10.967 -31.614 1.00 0.00 H new ATOM 0 HG SER A 2 -0.329 11.901 -30.901 1.00 0.00 H new ATOM 19 N SER A 3 2.205 11.300 -27.592 1.00 0.00 N ATOM 20 CA SER A 3 1.872 11.564 -26.197 1.00 0.00 C ATOM 21 C SER A 3 0.987 12.800 -26.075 1.00 0.00 C ATOM 22 O SER A 3 1.301 13.859 -26.619 1.00 0.00 O ATOM 23 CB SER A 3 3.147 11.752 -25.373 1.00 0.00 C ATOM 24 OG SER A 3 3.909 12.845 -25.854 1.00 0.00 O ATOM 0 H SER A 3 2.845 11.977 -28.008 1.00 0.00 H new ATOM 0 HA SER A 3 1.322 10.705 -25.811 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.887 11.918 -24.328 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.746 10.842 -25.412 1.00 0.00 H new ATOM 0 HG SER A 3 3.306 13.559 -26.149 1.00 0.00 H new ATOM 30 N GLY A 4 -0.123 12.658 -25.357 1.00 0.00 N ATOM 31 CA GLY A 4 -1.037 13.770 -25.175 1.00 0.00 C ATOM 32 C GLY A 4 -2.018 13.536 -24.044 1.00 0.00 C ATOM 33 O GLY A 4 -3.178 13.199 -24.279 1.00 0.00 O ATOM 0 H GLY A 4 -0.405 11.792 -24.898 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.466 14.676 -24.974 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.588 13.939 -26.100 1.00 0.00 H new ATOM 37 N SER A 5 -1.551 13.712 -22.812 1.00 0.00 N ATOM 38 CA SER A 5 -2.394 13.512 -21.639 1.00 0.00 C ATOM 39 C SER A 5 -2.539 14.808 -20.847 1.00 0.00 C ATOM 40 O SER A 5 -1.568 15.536 -20.644 1.00 0.00 O ATOM 41 CB SER A 5 -1.809 12.417 -20.745 1.00 0.00 C ATOM 42 OG SER A 5 -1.828 11.160 -21.399 1.00 0.00 O ATOM 0 H SER A 5 -0.594 13.993 -22.600 1.00 0.00 H new ATOM 0 HA SER A 5 -3.382 13.203 -21.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.785 12.674 -20.473 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.379 12.357 -19.818 1.00 0.00 H new ATOM 0 HG SER A 5 -1.447 10.478 -20.807 1.00 0.00 H new ATOM 48 N SER A 6 -3.760 15.088 -20.401 1.00 0.00 N ATOM 49 CA SER A 6 -4.034 16.298 -19.634 1.00 0.00 C ATOM 50 C SER A 6 -3.665 16.105 -18.166 1.00 0.00 C ATOM 51 O SER A 6 -4.481 15.655 -17.363 1.00 0.00 O ATOM 52 CB SER A 6 -5.511 16.679 -19.755 1.00 0.00 C ATOM 53 OG SER A 6 -5.919 16.715 -21.111 1.00 0.00 O ATOM 0 H SER A 6 -4.574 14.494 -20.557 1.00 0.00 H new ATOM 0 HA SER A 6 -3.423 17.104 -20.041 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.121 15.961 -19.207 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.677 17.654 -19.296 1.00 0.00 H new ATOM 0 HG SER A 6 -6.867 16.959 -21.161 1.00 0.00 H new ATOM 59 N GLY A 7 -2.428 16.451 -17.823 1.00 0.00 N ATOM 60 CA GLY A 7 -1.971 16.310 -16.453 1.00 0.00 C ATOM 61 C GLY A 7 -1.476 17.618 -15.869 1.00 0.00 C ATOM 62 O GLY A 7 -0.578 18.254 -16.421 1.00 0.00 O ATOM 0 H GLY A 7 -1.734 16.826 -18.470 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.786 15.927 -15.839 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.169 15.572 -16.415 1.00 0.00 H new ATOM 66 N THR A 8 -2.064 18.024 -14.748 1.00 0.00 N ATOM 67 CA THR A 8 -1.680 19.267 -14.090 1.00 0.00 C ATOM 68 C THR A 8 -1.057 18.996 -12.725 1.00 0.00 C ATOM 69 O THR A 8 -1.745 19.002 -11.706 1.00 0.00 O ATOM 70 CB THR A 8 -2.888 20.206 -13.913 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.595 20.333 -15.151 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.441 21.579 -13.436 1.00 0.00 C ATOM 0 H THR A 8 -2.808 17.510 -14.277 1.00 0.00 H new ATOM 0 HA THR A 8 -0.945 19.751 -14.733 1.00 0.00 H new ATOM 0 HB THR A 8 -3.548 19.775 -13.160 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.363 20.930 -15.030 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.311 22.224 -13.318 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.929 21.483 -12.479 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.762 22.015 -14.169 1.00 0.00 H new ATOM 80 N GLY A 9 0.252 18.760 -12.713 1.00 0.00 N ATOM 81 CA GLY A 9 0.946 18.491 -11.468 1.00 0.00 C ATOM 82 C GLY A 9 0.634 17.114 -10.916 1.00 0.00 C ATOM 83 O GLY A 9 -0.526 16.786 -10.665 1.00 0.00 O ATOM 0 H GLY A 9 0.844 18.750 -13.544 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.021 18.580 -11.628 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.670 19.245 -10.731 1.00 0.00 H new ATOM 87 N VAL A 10 1.672 16.305 -10.727 1.00 0.00 N ATOM 88 CA VAL A 10 1.504 14.956 -10.202 1.00 0.00 C ATOM 89 C VAL A 10 0.606 14.953 -8.970 1.00 0.00 C ATOM 90 O VAL A 10 0.805 15.736 -8.041 1.00 0.00 O ATOM 91 CB VAL A 10 2.859 14.323 -9.836 1.00 0.00 C ATOM 92 CG1 VAL A 10 2.659 12.932 -9.253 1.00 0.00 C ATOM 93 CG2 VAL A 10 3.769 14.273 -11.054 1.00 0.00 C ATOM 0 H VAL A 10 2.638 16.561 -10.930 1.00 0.00 H new ATOM 0 HA VAL A 10 1.037 14.366 -10.991 1.00 0.00 H new ATOM 0 HB VAL A 10 3.337 14.943 -9.078 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.628 12.501 -9.000 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.046 12.999 -8.354 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.160 12.299 -9.986 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.722 13.823 -10.778 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.299 13.676 -11.835 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.939 15.284 -11.423 1.00 0.00 H new ATOM 103 N LYS A 11 -0.385 14.068 -8.969 1.00 0.00 N ATOM 104 CA LYS A 11 -1.315 13.961 -7.850 1.00 0.00 C ATOM 105 C LYS A 11 -0.604 13.458 -6.598 1.00 0.00 C ATOM 106 O LYS A 11 0.420 12.777 -6.667 1.00 0.00 O ATOM 107 CB LYS A 11 -2.468 13.020 -8.207 1.00 0.00 C ATOM 108 CG LYS A 11 -3.400 13.576 -9.270 1.00 0.00 C ATOM 109 CD LYS A 11 -4.203 12.474 -9.939 1.00 0.00 C ATOM 110 CE LYS A 11 -4.649 12.878 -11.336 1.00 0.00 C ATOM 111 NZ LYS A 11 -5.649 13.981 -11.301 1.00 0.00 N ATOM 0 H LYS A 11 -0.565 13.414 -9.731 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.714 14.954 -7.646 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.058 12.072 -8.555 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.044 12.807 -7.306 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.079 14.299 -8.818 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.819 14.111 -10.021 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.601 11.567 -9.996 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.077 12.239 -9.331 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.782 13.192 -11.918 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.078 12.015 -11.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.489 13.706 -11.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.925 14.168 -10.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.233 14.840 -11.713 1.00 0.00 H new ATOM 125 N PRO A 12 -1.158 13.799 -5.425 1.00 0.00 N ATOM 126 CA PRO A 12 -0.594 13.390 -4.135 1.00 0.00 C ATOM 127 C PRO A 12 -0.745 11.894 -3.884 1.00 0.00 C ATOM 128 O PRO A 12 0.207 11.222 -3.485 1.00 0.00 O ATOM 129 CB PRO A 12 -1.415 14.189 -3.120 1.00 0.00 C ATOM 130 CG PRO A 12 -2.708 14.460 -3.808 1.00 0.00 C ATOM 131 CD PRO A 12 -2.377 14.608 -5.267 1.00 0.00 C ATOM 0 HA PRO A 12 0.478 13.580 -4.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.567 13.623 -2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.911 15.116 -2.845 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.413 13.644 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.174 15.365 -3.420 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.185 14.244 -5.901 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.205 15.650 -5.536 1.00 0.00 H new ATOM 139 N TYR A 13 -1.946 11.378 -4.119 1.00 0.00 N ATOM 140 CA TYR A 13 -2.223 9.961 -3.916 1.00 0.00 C ATOM 141 C TYR A 13 -1.734 9.135 -5.103 1.00 0.00 C ATOM 142 O TYR A 13 -1.623 9.638 -6.220 1.00 0.00 O ATOM 143 CB TYR A 13 -3.721 9.737 -3.707 1.00 0.00 C ATOM 144 CG TYR A 13 -4.333 10.659 -2.677 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.995 10.554 -1.334 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.250 11.635 -3.048 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.552 11.394 -0.389 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.811 12.481 -2.110 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.460 12.356 -0.782 1.00 0.00 C ATOM 150 OH TYR A 13 -6.016 13.195 0.155 1.00 0.00 O ATOM 0 H TYR A 13 -2.744 11.920 -4.450 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.687 9.636 -3.024 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.237 9.875 -4.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.886 8.704 -3.401 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.284 9.803 -1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.529 11.734 -4.087 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.278 11.298 0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.520 13.236 -2.415 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.634 13.815 -0.286 1.00 0.00 H new ATOM 160 N GLY A 14 -1.445 7.862 -4.851 1.00 0.00 N ATOM 161 CA GLY A 14 -0.972 6.986 -5.906 1.00 0.00 C ATOM 162 C GLY A 14 -0.903 5.536 -5.469 1.00 0.00 C ATOM 163 O GLY A 14 -0.980 5.235 -4.277 1.00 0.00 O ATOM 0 H GLY A 14 -1.530 7.422 -3.935 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.633 7.071 -6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.017 7.312 -6.229 1.00 0.00 H new ATOM 167 N CYS A 15 -0.758 4.635 -6.434 1.00 0.00 N ATOM 168 CA CYS A 15 -0.681 3.208 -6.144 1.00 0.00 C ATOM 169 C CYS A 15 0.769 2.731 -6.145 1.00 0.00 C ATOM 170 O CYS A 15 1.558 3.112 -7.009 1.00 0.00 O ATOM 171 CB CYS A 15 -1.492 2.413 -7.169 1.00 0.00 C ATOM 172 SG CYS A 15 -1.763 0.670 -6.712 1.00 0.00 S ATOM 0 H CYS A 15 -0.691 4.868 -7.425 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.100 3.041 -5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.459 2.896 -7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.979 2.450 -8.130 1.00 0.00 H new ATOM 177 N SER A 16 1.111 1.893 -5.171 1.00 0.00 N ATOM 178 CA SER A 16 2.465 1.366 -5.057 1.00 0.00 C ATOM 179 C SER A 16 2.628 0.100 -5.894 1.00 0.00 C ATOM 180 O SER A 16 3.641 -0.084 -6.568 1.00 0.00 O ATOM 181 CB SER A 16 2.799 1.070 -3.594 1.00 0.00 C ATOM 182 OG SER A 16 4.168 0.739 -3.439 1.00 0.00 O ATOM 0 H SER A 16 0.469 1.565 -4.450 1.00 0.00 H new ATOM 0 HA SER A 16 3.155 2.121 -5.434 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.560 1.939 -2.981 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.180 0.247 -3.236 1.00 0.00 H new ATOM 0 HG SER A 16 4.355 0.556 -2.495 1.00 0.00 H new ATOM 188 N GLN A 17 1.623 -0.767 -5.844 1.00 0.00 N ATOM 189 CA GLN A 17 1.654 -2.016 -6.597 1.00 0.00 C ATOM 190 C GLN A 17 1.923 -1.754 -8.075 1.00 0.00 C ATOM 191 O GLN A 17 2.616 -2.527 -8.737 1.00 0.00 O ATOM 192 CB GLN A 17 0.332 -2.768 -6.432 1.00 0.00 C ATOM 193 CG GLN A 17 0.190 -3.462 -5.087 1.00 0.00 C ATOM 194 CD GLN A 17 -1.201 -4.021 -4.862 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.377 -5.305 -5.150 1.00 0.00 O flip ATOM 196 NE2 GLN A 17 -2.108 -3.305 -4.435 1.00 0.00 N flip ATOM 0 H GLN A 17 0.777 -0.629 -5.291 1.00 0.00 H new ATOM 0 HA GLN A 17 2.464 -2.629 -6.203 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.493 -2.067 -6.559 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.244 -3.510 -7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.917 -4.271 -5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.427 -2.756 -4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.927 -2.323 -4.227 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.040 -3.694 -4.290 1.00 0.00 H new ATOM 205 N CYS A 18 1.371 -0.659 -8.587 1.00 0.00 N ATOM 206 CA CYS A 18 1.550 -0.295 -9.987 1.00 0.00 C ATOM 207 C CYS A 18 1.585 1.221 -10.154 1.00 0.00 C ATOM 208 O CYS A 18 0.875 1.949 -9.461 1.00 0.00 O ATOM 209 CB CYS A 18 0.425 -0.887 -10.838 1.00 0.00 C ATOM 210 SG CYS A 18 -1.243 -0.614 -10.159 1.00 0.00 S ATOM 0 H CYS A 18 0.796 -0.008 -8.053 1.00 0.00 H new ATOM 0 HA CYS A 18 2.503 -0.702 -10.323 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.474 -0.455 -11.837 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.591 -1.959 -10.946 1.00 0.00 H new ATOM 215 N ALA A 19 2.416 1.690 -11.079 1.00 0.00 N ATOM 216 CA ALA A 19 2.542 3.119 -11.339 1.00 0.00 C ATOM 217 C ALA A 19 1.187 3.740 -11.660 1.00 0.00 C ATOM 218 O ALA A 19 0.749 3.740 -12.810 1.00 0.00 O ATOM 219 CB ALA A 19 3.520 3.363 -12.479 1.00 0.00 C ATOM 0 H ALA A 19 3.012 1.101 -11.661 1.00 0.00 H new ATOM 0 HA ALA A 19 2.926 3.595 -10.437 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.605 4.434 -12.663 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.498 2.962 -12.212 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.159 2.868 -13.380 1.00 0.00 H new ATOM 225 N LYS A 20 0.527 4.268 -10.635 1.00 0.00 N ATOM 226 CA LYS A 20 -0.779 4.894 -10.807 1.00 0.00 C ATOM 227 C LYS A 20 -0.906 6.137 -9.932 1.00 0.00 C ATOM 228 O LYS A 20 -0.113 6.347 -9.014 1.00 0.00 O ATOM 229 CB LYS A 20 -1.892 3.901 -10.465 1.00 0.00 C ATOM 230 CG LYS A 20 -1.788 2.587 -11.220 1.00 0.00 C ATOM 231 CD LYS A 20 -2.521 2.648 -12.550 1.00 0.00 C ATOM 232 CE LYS A 20 -2.030 1.573 -13.507 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.476 1.828 -14.904 1.00 0.00 N ATOM 0 H LYS A 20 0.875 4.275 -9.676 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.876 5.194 -11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.870 3.698 -9.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.856 4.360 -10.682 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.739 2.348 -11.393 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.202 1.783 -10.612 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.591 2.526 -12.383 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.378 3.630 -13.000 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.941 1.529 -13.476 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.398 0.600 -13.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.121 1.073 -15.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.515 1.845 -14.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.104 2.744 -15.225 1.00 0.00 H new ATOM 247 N THR A 21 -1.911 6.958 -10.220 1.00 0.00 N ATOM 248 CA THR A 21 -2.142 8.180 -9.460 1.00 0.00 C ATOM 249 C THR A 21 -3.633 8.435 -9.269 1.00 0.00 C ATOM 250 O THR A 21 -4.462 7.928 -10.026 1.00 0.00 O ATOM 251 CB THR A 21 -1.509 9.401 -10.152 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.978 9.498 -11.502 1.00 0.00 O ATOM 253 CG2 THR A 21 0.009 9.300 -10.144 1.00 0.00 C ATOM 0 H THR A 21 -2.578 6.799 -10.975 1.00 0.00 H new ATOM 0 HA THR A 21 -1.672 8.040 -8.487 1.00 0.00 H new ATOM 0 HB THR A 21 -1.802 10.295 -9.601 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.572 10.278 -11.934 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.434 10.173 -10.638 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.365 9.256 -9.115 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.316 8.398 -10.673 1.00 0.00 H new ATOM 261 N PHE A 22 -3.968 9.224 -8.254 1.00 0.00 N ATOM 262 CA PHE A 22 -5.361 9.546 -7.963 1.00 0.00 C ATOM 263 C PHE A 22 -5.476 10.917 -7.304 1.00 0.00 C ATOM 264 O PHE A 22 -4.583 11.342 -6.570 1.00 0.00 O ATOM 265 CB PHE A 22 -5.975 8.478 -7.056 1.00 0.00 C ATOM 266 CG PHE A 22 -5.824 7.081 -7.587 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.606 6.426 -7.512 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.901 6.423 -8.160 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.464 5.141 -8.001 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.765 5.138 -8.649 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.545 4.495 -8.569 1.00 0.00 C ATOM 0 H PHE A 22 -3.295 9.652 -7.619 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.907 9.569 -8.906 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.509 8.537 -6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.035 8.694 -6.920 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.758 6.925 -7.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.857 6.920 -8.225 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.508 4.642 -7.939 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.612 4.637 -9.094 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.437 3.490 -8.949 1.00 0.00 H new ATOM 281 N SER A 23 -6.581 11.605 -7.572 1.00 0.00 N ATOM 282 CA SER A 23 -6.811 12.931 -7.009 1.00 0.00 C ATOM 283 C SER A 23 -7.281 12.831 -5.561 1.00 0.00 C ATOM 284 O SER A 23 -6.942 13.672 -4.727 1.00 0.00 O ATOM 285 CB SER A 23 -7.847 13.689 -7.842 1.00 0.00 C ATOM 286 OG SER A 23 -9.098 13.025 -7.828 1.00 0.00 O ATOM 0 H SER A 23 -7.331 11.267 -8.175 1.00 0.00 H new ATOM 0 HA SER A 23 -5.868 13.477 -7.030 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.964 14.700 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.494 13.784 -8.869 1.00 0.00 H new ATOM 0 HG SER A 23 -9.743 13.530 -8.366 1.00 0.00 H new ATOM 292 N LEU A 24 -8.064 11.799 -5.269 1.00 0.00 N ATOM 293 CA LEU A 24 -8.582 11.587 -3.922 1.00 0.00 C ATOM 294 C LEU A 24 -8.224 10.195 -3.413 1.00 0.00 C ATOM 295 O LEU A 24 -8.238 9.223 -4.168 1.00 0.00 O ATOM 296 CB LEU A 24 -10.100 11.775 -3.902 1.00 0.00 C ATOM 297 CG LEU A 24 -10.621 13.094 -4.475 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.105 12.990 -4.789 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.357 14.237 -3.507 1.00 0.00 C ATOM 0 H LEU A 24 -8.355 11.095 -5.948 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.122 12.324 -3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.555 10.955 -4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.443 11.689 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.088 13.301 -5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.458 13.938 -5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.268 12.198 -5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.655 12.759 -3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.734 15.168 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.863 14.038 -2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.285 14.326 -3.333 1.00 0.00 H new ATOM 311 N LYS A 25 -7.905 10.105 -2.126 1.00 0.00 N ATOM 312 CA LYS A 25 -7.546 8.831 -1.513 1.00 0.00 C ATOM 313 C LYS A 25 -8.634 7.789 -1.750 1.00 0.00 C ATOM 314 O LYS A 25 -8.346 6.652 -2.124 1.00 0.00 O ATOM 315 CB LYS A 25 -7.315 9.012 -0.011 1.00 0.00 C ATOM 316 CG LYS A 25 -8.543 9.499 0.739 1.00 0.00 C ATOM 317 CD LYS A 25 -8.161 10.304 1.970 1.00 0.00 C ATOM 318 CE LYS A 25 -7.622 9.409 3.075 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.897 9.970 4.427 1.00 0.00 N ATOM 0 H LYS A 25 -7.888 10.900 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.624 8.479 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.992 8.062 0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.502 9.722 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.155 10.112 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.152 8.645 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.409 11.046 1.702 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.032 10.849 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.073 8.420 2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.547 9.281 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.514 9.331 5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.446 10.903 4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.924 10.069 4.560 1.00 0.00 H new ATOM 333 N SER A 26 -9.884 8.184 -1.530 1.00 0.00 N ATOM 334 CA SER A 26 -11.015 7.282 -1.717 1.00 0.00 C ATOM 335 C SER A 26 -10.866 6.486 -3.010 1.00 0.00 C ATOM 336 O SER A 26 -10.949 5.258 -3.007 1.00 0.00 O ATOM 337 CB SER A 26 -12.325 8.071 -1.738 1.00 0.00 C ATOM 338 OG SER A 26 -12.764 8.367 -0.424 1.00 0.00 O ATOM 0 H SER A 26 -10.139 9.122 -1.222 1.00 0.00 H new ATOM 0 HA SER A 26 -11.034 6.583 -0.881 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.186 8.997 -2.296 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.091 7.497 -2.260 1.00 0.00 H new ATOM 0 HG SER A 26 -13.602 8.873 -0.465 1.00 0.00 H new ATOM 344 N GLN A 27 -10.647 7.195 -4.113 1.00 0.00 N ATOM 345 CA GLN A 27 -10.488 6.554 -5.413 1.00 0.00 C ATOM 346 C GLN A 27 -9.408 5.478 -5.361 1.00 0.00 C ATOM 347 O GLN A 27 -9.611 4.358 -5.831 1.00 0.00 O ATOM 348 CB GLN A 27 -10.137 7.595 -6.478 1.00 0.00 C ATOM 349 CG GLN A 27 -11.274 8.554 -6.789 1.00 0.00 C ATOM 350 CD GLN A 27 -12.584 7.840 -7.057 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.600 6.715 -7.558 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.692 8.490 -6.723 1.00 0.00 N ATOM 0 H GLN A 27 -10.576 8.212 -4.132 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.434 6.080 -5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.271 8.167 -6.144 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.845 7.081 -7.394 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.404 9.241 -5.953 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.009 9.156 -7.658 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.632 9.421 -6.310 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.603 8.059 -6.879 1.00 0.00 H new ATOM 361 N LEU A 28 -8.261 5.825 -4.788 1.00 0.00 N ATOM 362 CA LEU A 28 -7.148 4.888 -4.676 1.00 0.00 C ATOM 363 C LEU A 28 -7.555 3.654 -3.877 1.00 0.00 C ATOM 364 O LEU A 28 -7.272 2.524 -4.277 1.00 0.00 O ATOM 365 CB LEU A 28 -5.950 5.568 -4.011 1.00 0.00 C ATOM 366 CG LEU A 28 -4.866 4.636 -3.468 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.176 3.900 -4.605 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.853 5.418 -2.644 1.00 0.00 C ATOM 0 H LEU A 28 -8.077 6.748 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.867 4.572 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.492 6.242 -4.735 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.317 6.184 -3.190 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.340 3.899 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.408 3.242 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.909 3.308 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.716 4.622 -5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.089 4.738 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.385 6.178 -3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.359 5.898 -1.806 1.00 0.00 H new ATOM 380 N ILE A 29 -8.221 3.877 -2.750 1.00 0.00 N ATOM 381 CA ILE A 29 -8.669 2.783 -1.898 1.00 0.00 C ATOM 382 C ILE A 29 -9.435 1.738 -2.703 1.00 0.00 C ATOM 383 O ILE A 29 -9.152 0.543 -2.617 1.00 0.00 O ATOM 384 CB ILE A 29 -9.565 3.291 -0.753 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.776 4.227 0.165 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.132 2.120 0.036 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.645 4.993 1.138 1.00 0.00 C ATOM 0 H ILE A 29 -8.463 4.806 -2.405 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.775 2.327 -1.473 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.396 3.850 -1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.046 3.643 0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.217 4.936 -0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.763 2.496 0.842 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.725 1.489 -0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.314 1.536 0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.019 5.636 1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.359 5.604 0.585 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.184 4.291 1.774 1.00 0.00 H new ATOM 399 N VAL A 30 -10.405 2.197 -3.487 1.00 0.00 N ATOM 400 CA VAL A 30 -11.210 1.303 -4.310 1.00 0.00 C ATOM 401 C VAL A 30 -10.336 0.497 -5.264 1.00 0.00 C ATOM 402 O VAL A 30 -10.505 -0.714 -5.406 1.00 0.00 O ATOM 403 CB VAL A 30 -12.258 2.083 -5.126 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.050 1.140 -6.019 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.184 2.858 -4.201 1.00 0.00 C ATOM 0 H VAL A 30 -10.652 3.183 -3.569 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.723 0.623 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.738 2.797 -5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.785 1.709 -6.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.372 0.635 -6.706 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.561 0.400 -5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.918 3.403 -4.794 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.698 2.164 -3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.600 3.563 -3.609 1.00 0.00 H new ATOM 415 N HIS A 31 -9.398 1.178 -5.916 1.00 0.00 N ATOM 416 CA HIS A 31 -8.495 0.525 -6.857 1.00 0.00 C ATOM 417 C HIS A 31 -7.766 -0.638 -6.192 1.00 0.00 C ATOM 418 O HIS A 31 -7.758 -1.755 -6.710 1.00 0.00 O ATOM 419 CB HIS A 31 -7.482 1.531 -7.405 1.00 0.00 C ATOM 420 CG HIS A 31 -6.372 0.898 -8.187 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.490 0.554 -9.517 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.118 0.548 -7.819 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.356 0.018 -9.933 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.507 0.004 -8.922 1.00 0.00 N ATOM 0 H HIS A 31 -9.244 2.181 -5.810 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.090 0.133 -7.682 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.002 2.247 -8.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.055 2.094 -6.575 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.322 0.692 -10.090 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.679 0.673 -6.840 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.158 -0.346 -10.930 1.00 0.00 H new ATOM 432 N GLN A 32 -7.154 -0.368 -5.043 1.00 0.00 N ATOM 433 CA GLN A 32 -6.421 -1.392 -4.309 1.00 0.00 C ATOM 434 C GLN A 32 -7.214 -2.694 -4.253 1.00 0.00 C ATOM 435 O GLN A 32 -6.638 -3.782 -4.214 1.00 0.00 O ATOM 436 CB GLN A 32 -6.110 -0.910 -2.892 1.00 0.00 C ATOM 437 CG GLN A 32 -5.072 0.199 -2.841 1.00 0.00 C ATOM 438 CD GLN A 32 -4.436 0.341 -1.472 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.558 -0.438 -1.098 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.876 1.339 -0.715 1.00 0.00 N ATOM 0 H GLN A 32 -7.152 0.551 -4.601 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.485 -1.580 -4.835 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.030 -0.557 -2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.757 -1.754 -2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.295 -0.001 -3.579 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.541 1.143 -3.119 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.605 1.961 -1.064 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.485 1.484 0.216 1.00 0.00 H new ATOM 449 N ARG A 33 -8.537 -2.576 -4.250 1.00 0.00 N ATOM 450 CA ARG A 33 -9.409 -3.743 -4.198 1.00 0.00 C ATOM 451 C ARG A 33 -9.608 -4.336 -5.590 1.00 0.00 C ATOM 452 O ARG A 33 -10.712 -4.746 -5.948 1.00 0.00 O ATOM 453 CB ARG A 33 -10.763 -3.368 -3.592 1.00 0.00 C ATOM 454 CG ARG A 33 -10.675 -2.889 -2.153 1.00 0.00 C ATOM 455 CD ARG A 33 -12.004 -2.331 -1.669 1.00 0.00 C ATOM 456 NE ARG A 33 -12.901 -3.384 -1.200 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.022 -3.149 -0.527 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.381 -1.904 -0.245 1.00 0.00 N ATOM 459 NH2 ARG A 33 -14.786 -4.160 -0.134 1.00 0.00 N ATOM 0 H ARG A 33 -9.029 -1.683 -4.283 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.932 -4.494 -3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.219 -2.586 -4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.424 -4.233 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.371 -3.716 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.905 -2.122 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.826 -1.620 -0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.483 -1.781 -2.479 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.653 -4.353 -1.400 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.796 -1.124 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.242 -1.726 0.272 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.513 -5.119 -0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.646 -3.978 0.383 1.00 0.00 H new ATOM 473 N SER A 34 -8.533 -4.376 -6.369 1.00 0.00 N ATOM 474 CA SER A 34 -8.591 -4.915 -7.723 1.00 0.00 C ATOM 475 C SER A 34 -7.443 -5.889 -7.970 1.00 0.00 C ATOM 476 O SER A 34 -7.592 -6.872 -8.696 1.00 0.00 O ATOM 477 CB SER A 34 -8.541 -3.780 -8.749 1.00 0.00 C ATOM 478 OG SER A 34 -8.996 -4.218 -10.017 1.00 0.00 O ATOM 0 H SER A 34 -7.612 -4.042 -6.087 1.00 0.00 H new ATOM 0 HA SER A 34 -9.532 -5.454 -7.833 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.156 -2.948 -8.406 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.520 -3.407 -8.834 1.00 0.00 H new ATOM 0 HG SER A 34 -8.956 -3.474 -10.654 1.00 0.00 H new ATOM 484 N HIS A 35 -6.295 -5.608 -7.360 1.00 0.00 N ATOM 485 CA HIS A 35 -5.120 -6.459 -7.512 1.00 0.00 C ATOM 486 C HIS A 35 -5.436 -7.898 -7.114 1.00 0.00 C ATOM 487 O HIS A 35 -5.221 -8.830 -7.890 1.00 0.00 O ATOM 488 CB HIS A 35 -3.965 -5.925 -6.665 1.00 0.00 C ATOM 489 CG HIS A 35 -3.361 -4.664 -7.203 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.444 -4.648 -8.233 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.549 -3.372 -6.848 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.093 -3.400 -8.487 1.00 0.00 C ATOM 493 NE2 HIS A 35 -2.750 -2.606 -7.661 1.00 0.00 N ATOM 0 H HIS A 35 -6.154 -4.798 -6.756 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.827 -6.447 -8.562 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.322 -5.743 -5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.191 -6.689 -6.598 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.092 -5.471 -8.722 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.205 -3.010 -6.070 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.389 -3.083 -9.242 1.00 0.00 H new ATOM 501 N THR A 36 -5.947 -8.072 -5.899 1.00 0.00 N ATOM 502 CA THR A 36 -6.291 -9.396 -5.397 1.00 0.00 C ATOM 503 C THR A 36 -7.027 -10.211 -6.455 1.00 0.00 C ATOM 504 O THR A 36 -7.773 -9.664 -7.266 1.00 0.00 O ATOM 505 CB THR A 36 -7.166 -9.308 -4.133 1.00 0.00 C ATOM 506 OG1 THR A 36 -8.383 -8.614 -4.427 1.00 0.00 O ATOM 507 CG2 THR A 36 -6.426 -8.594 -3.012 1.00 0.00 C ATOM 0 H THR A 36 -6.132 -7.312 -5.244 1.00 0.00 H new ATOM 0 HA THR A 36 -5.353 -9.892 -5.147 1.00 0.00 H new ATOM 0 HB THR A 36 -7.397 -10.322 -3.806 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.935 -8.564 -3.618 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.064 -8.544 -2.129 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.515 -9.142 -2.771 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.168 -7.584 -3.331 1.00 0.00 H new ATOM 515 N GLY A 37 -6.812 -11.523 -6.440 1.00 0.00 N ATOM 516 CA GLY A 37 -7.463 -12.393 -7.402 1.00 0.00 C ATOM 517 C GLY A 37 -6.912 -12.221 -8.804 1.00 0.00 C ATOM 518 O GLY A 37 -5.697 -12.191 -9.002 1.00 0.00 O ATOM 0 H GLY A 37 -6.198 -11.999 -5.779 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.340 -13.430 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.533 -12.187 -7.408 1.00 0.00 H new ATOM 522 N VAL A 38 -7.806 -12.111 -9.781 1.00 0.00 N ATOM 523 CA VAL A 38 -7.403 -11.943 -11.172 1.00 0.00 C ATOM 524 C VAL A 38 -8.417 -11.104 -11.941 1.00 0.00 C ATOM 525 O VAL A 38 -9.576 -10.991 -11.542 1.00 0.00 O ATOM 526 CB VAL A 38 -7.238 -13.303 -11.877 1.00 0.00 C ATOM 527 CG1 VAL A 38 -8.458 -14.180 -11.637 1.00 0.00 C ATOM 528 CG2 VAL A 38 -6.998 -13.105 -13.366 1.00 0.00 C ATOM 0 H VAL A 38 -8.815 -12.135 -9.635 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.442 -11.428 -11.163 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.369 -13.808 -11.456 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.324 -15.136 -12.142 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -8.580 -14.349 -10.567 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -9.346 -13.684 -12.029 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.884 -14.076 -13.848 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.846 -12.580 -13.805 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.092 -12.518 -13.514 1.00 0.00 H new ATOM 538 N LYS A 39 -7.972 -10.515 -13.046 1.00 0.00 N ATOM 539 CA LYS A 39 -8.840 -9.686 -13.874 1.00 0.00 C ATOM 540 C LYS A 39 -8.808 -10.146 -15.328 1.00 0.00 C ATOM 541 O LYS A 39 -8.108 -9.580 -16.168 1.00 0.00 O ATOM 542 CB LYS A 39 -8.416 -8.218 -13.783 1.00 0.00 C ATOM 543 CG LYS A 39 -6.913 -8.024 -13.685 1.00 0.00 C ATOM 544 CD LYS A 39 -6.508 -6.608 -14.058 1.00 0.00 C ATOM 545 CE LYS A 39 -5.077 -6.553 -14.569 1.00 0.00 C ATOM 546 NZ LYS A 39 -4.959 -7.105 -15.947 1.00 0.00 N ATOM 0 H LYS A 39 -7.015 -10.597 -13.389 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.860 -9.788 -13.502 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.786 -7.687 -14.660 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.890 -7.765 -12.912 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.583 -8.242 -12.670 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.410 -8.733 -14.343 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.183 -6.225 -14.823 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.610 -5.958 -13.189 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.728 -5.521 -14.560 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.429 -7.115 -13.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.031 -6.854 -16.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.053 -8.140 -15.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.710 -6.707 -16.546 1.00 0.00 H new ATOM 560 N PRO A 40 -9.583 -11.197 -15.634 1.00 0.00 N ATOM 561 CA PRO A 40 -9.661 -11.755 -16.987 1.00 0.00 C ATOM 562 C PRO A 40 -10.374 -10.822 -17.959 1.00 0.00 C ATOM 563 O PRO A 40 -11.589 -10.908 -18.139 1.00 0.00 O ATOM 564 CB PRO A 40 -10.466 -13.043 -16.794 1.00 0.00 C ATOM 565 CG PRO A 40 -11.280 -12.800 -15.570 1.00 0.00 C ATOM 566 CD PRO A 40 -10.443 -11.922 -14.683 1.00 0.00 C ATOM 0 HA PRO A 40 -8.673 -11.914 -17.419 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.100 -13.247 -17.657 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.810 -13.905 -16.669 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -12.224 -12.316 -15.819 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -11.525 -13.738 -15.072 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.059 -11.240 -14.097 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.856 -12.508 -13.976 1.00 0.00 H new ATOM 574 N SER A 41 -9.612 -9.930 -18.583 1.00 0.00 N ATOM 575 CA SER A 41 -10.172 -8.977 -19.535 1.00 0.00 C ATOM 576 C SER A 41 -10.153 -9.548 -20.950 1.00 0.00 C ATOM 577 O SER A 41 -9.136 -10.063 -21.410 1.00 0.00 O ATOM 578 CB SER A 41 -9.390 -7.663 -19.493 1.00 0.00 C ATOM 579 OG SER A 41 -10.178 -6.586 -19.969 1.00 0.00 O ATOM 0 H SER A 41 -8.605 -9.847 -18.447 1.00 0.00 H new ATOM 0 HA SER A 41 -11.207 -8.785 -19.253 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.069 -7.459 -18.471 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.488 -7.753 -20.098 1.00 0.00 H new ATOM 0 HG SER A 41 -9.657 -5.757 -19.931 1.00 0.00 H new ATOM 585 N GLY A 42 -11.289 -9.452 -21.635 1.00 0.00 N ATOM 586 CA GLY A 42 -11.383 -9.963 -22.990 1.00 0.00 C ATOM 587 C GLY A 42 -12.573 -9.399 -23.740 1.00 0.00 C ATOM 588 O GLY A 42 -12.508 -8.318 -24.327 1.00 0.00 O ATOM 0 H GLY A 42 -12.145 -9.030 -21.276 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.468 -9.721 -23.531 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.458 -11.050 -22.961 1.00 0.00 H new ATOM 592 N PRO A 43 -13.691 -10.140 -23.729 1.00 0.00 N ATOM 593 CA PRO A 43 -14.921 -9.728 -24.411 1.00 0.00 C ATOM 594 C PRO A 43 -15.588 -8.536 -23.733 1.00 0.00 C ATOM 595 O PRO A 43 -15.429 -8.325 -22.530 1.00 0.00 O ATOM 596 CB PRO A 43 -15.814 -10.968 -24.313 1.00 0.00 C ATOM 597 CG PRO A 43 -15.319 -11.696 -23.111 1.00 0.00 C ATOM 598 CD PRO A 43 -13.839 -11.439 -23.050 1.00 0.00 C ATOM 0 HA PRO A 43 -14.731 -9.403 -25.434 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -16.863 -10.693 -24.205 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.736 -11.584 -25.209 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.814 -11.340 -22.208 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.527 -12.763 -23.188 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.480 -11.398 -22.022 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.274 -12.223 -23.554 1.00 0.00 H new ATOM 606 N SER A 44 -16.335 -7.760 -24.511 1.00 0.00 N ATOM 607 CA SER A 44 -17.024 -6.587 -23.985 1.00 0.00 C ATOM 608 C SER A 44 -18.201 -6.203 -24.876 1.00 0.00 C ATOM 609 O SER A 44 -18.219 -6.513 -26.068 1.00 0.00 O ATOM 610 CB SER A 44 -16.054 -5.410 -23.867 1.00 0.00 C ATOM 611 OG SER A 44 -15.163 -5.590 -22.780 1.00 0.00 O ATOM 0 H SER A 44 -16.479 -7.922 -25.508 1.00 0.00 H new ATOM 0 HA SER A 44 -17.406 -6.835 -22.995 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.487 -5.308 -24.793 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.615 -4.485 -23.732 1.00 0.00 H new ATOM 0 HG SER A 44 -15.235 -6.509 -22.447 1.00 0.00 H new ATOM 617 N SER A 45 -19.184 -5.528 -24.290 1.00 0.00 N ATOM 618 CA SER A 45 -20.368 -5.104 -25.028 1.00 0.00 C ATOM 619 C SER A 45 -19.979 -4.463 -26.357 1.00 0.00 C ATOM 620 O SER A 45 -19.133 -3.570 -26.404 1.00 0.00 O ATOM 621 CB SER A 45 -21.190 -4.119 -24.195 1.00 0.00 C ATOM 622 OG SER A 45 -22.507 -3.995 -24.704 1.00 0.00 O ATOM 0 H SER A 45 -19.184 -5.263 -23.305 1.00 0.00 H new ATOM 0 HA SER A 45 -20.973 -5.987 -25.233 1.00 0.00 H new ATOM 0 HB2 SER A 45 -21.227 -4.457 -23.159 1.00 0.00 H new ATOM 0 HB3 SER A 45 -20.704 -3.144 -24.195 1.00 0.00 H new ATOM 0 HG SER A 45 -23.012 -3.361 -24.153 1.00 0.00 H new ATOM 628 N GLY A 46 -20.603 -4.925 -27.436 1.00 0.00 N ATOM 629 CA GLY A 46 -20.310 -4.386 -28.751 1.00 0.00 C ATOM 630 C GLY A 46 -20.354 -2.871 -28.779 1.00 0.00 C ATOM 631 O GLY A 46 -21.435 -2.301 -28.647 1.00 0.00 O ATOM 0 H GLY A 46 -21.307 -5.663 -27.423 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -19.323 -4.724 -29.067 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -21.028 -4.781 -29.470 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.677 -0.691 -8.385 1.00 0.00 ZN