USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.123 K(o=0.12,f=-3.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.773 K(o=-0.77,f=-0.15) USER MOD Single : A 29 ASN : amide:sc= -0.0195 K(o=-0.02,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 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 -16.909 0.893 -9.256 1.00 0.00 N ATOM 2 CA GLY A 1 -15.993 -0.112 -8.747 1.00 0.00 C ATOM 3 C GLY A 1 -14.600 0.025 -9.328 1.00 0.00 C ATOM 4 O GLY A 1 -13.660 0.395 -8.624 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.847 0.756 -8.828 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.554 1.840 -9.015 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.983 0.803 -10.289 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.940 -0.034 -7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.383 -1.104 -8.976 1.00 0.00 H new ATOM 8 N SER A 2 -14.466 -0.276 -10.616 1.00 0.00 N ATOM 9 CA SER A 2 -13.176 -0.190 -11.290 1.00 0.00 C ATOM 10 C SER A 2 -12.785 1.265 -11.531 1.00 0.00 C ATOM 11 O SER A 2 -13.069 1.829 -12.587 1.00 0.00 O ATOM 12 CB SER A 2 -13.221 -0.944 -12.620 1.00 0.00 C ATOM 13 OG SER A 2 -11.981 -0.853 -13.300 1.00 0.00 O ATOM 0 H SER A 2 -15.235 -0.581 -11.213 1.00 0.00 H new ATOM 0 HA SER A 2 -12.426 -0.648 -10.645 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.465 -1.991 -12.440 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.014 -0.535 -13.247 1.00 0.00 H new ATOM 0 HG SER A 2 -12.035 -1.344 -14.146 1.00 0.00 H new ATOM 19 N SER A 3 -12.131 1.867 -10.542 1.00 0.00 N ATOM 20 CA SER A 3 -11.703 3.257 -10.643 1.00 0.00 C ATOM 21 C SER A 3 -10.481 3.385 -11.548 1.00 0.00 C ATOM 22 O SER A 3 -10.344 4.356 -12.292 1.00 0.00 O ATOM 23 CB SER A 3 -11.386 3.818 -9.256 1.00 0.00 C ATOM 24 OG SER A 3 -10.335 3.093 -8.641 1.00 0.00 O ATOM 0 H SER A 3 -11.886 1.413 -9.662 1.00 0.00 H new ATOM 0 HA SER A 3 -12.519 3.831 -11.081 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.107 4.868 -9.340 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.277 3.774 -8.630 1.00 0.00 H new ATOM 0 HG SER A 3 -10.150 3.472 -7.756 1.00 0.00 H new ATOM 30 N GLY A 4 -9.594 2.398 -11.477 1.00 0.00 N ATOM 31 CA GLY A 4 -8.394 2.418 -12.293 1.00 0.00 C ATOM 32 C GLY A 4 -7.384 1.372 -11.865 1.00 0.00 C ATOM 33 O GLY A 4 -6.986 1.323 -10.701 1.00 0.00 O ATOM 0 H GLY A 4 -9.685 1.584 -10.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.665 2.252 -13.336 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.936 3.405 -12.236 1.00 0.00 H new ATOM 37 N SER A 5 -6.969 0.532 -12.807 1.00 0.00 N ATOM 38 CA SER A 5 -6.003 -0.522 -12.520 1.00 0.00 C ATOM 39 C SER A 5 -4.771 0.045 -11.822 1.00 0.00 C ATOM 40 O SER A 5 -4.454 -0.332 -10.694 1.00 0.00 O ATOM 41 CB SER A 5 -5.590 -1.231 -13.812 1.00 0.00 C ATOM 42 OG SER A 5 -4.729 -2.323 -13.542 1.00 0.00 O ATOM 0 H SER A 5 -7.287 0.561 -13.776 1.00 0.00 H new ATOM 0 HA SER A 5 -6.477 -1.243 -11.854 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.478 -1.585 -14.336 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.090 -0.524 -14.474 1.00 0.00 H new ATOM 0 HG SER A 5 -4.481 -2.760 -14.383 1.00 0.00 H new ATOM 48 N SER A 6 -4.080 0.955 -12.502 1.00 0.00 N ATOM 49 CA SER A 6 -2.880 1.573 -11.949 1.00 0.00 C ATOM 50 C SER A 6 -2.371 2.683 -12.864 1.00 0.00 C ATOM 51 O SER A 6 -2.615 2.670 -14.070 1.00 0.00 O ATOM 52 CB SER A 6 -1.787 0.522 -11.746 1.00 0.00 C ATOM 53 OG SER A 6 -0.605 1.109 -11.231 1.00 0.00 O ATOM 0 H SER A 6 -4.330 1.280 -13.436 1.00 0.00 H new ATOM 0 HA SER A 6 -3.137 2.010 -10.984 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.142 -0.249 -11.062 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.570 0.031 -12.695 1.00 0.00 H new ATOM 0 HG SER A 6 0.078 0.417 -11.109 1.00 0.00 H new ATOM 59 N GLY A 7 -1.661 3.644 -12.280 1.00 0.00 N ATOM 60 CA GLY A 7 -1.128 4.748 -13.055 1.00 0.00 C ATOM 61 C GLY A 7 -1.084 6.042 -12.267 1.00 0.00 C ATOM 62 O GLY A 7 -1.394 7.111 -12.794 1.00 0.00 O ATOM 0 H GLY A 7 -1.446 3.677 -11.284 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.122 4.498 -13.394 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.738 4.890 -13.947 1.00 0.00 H new ATOM 66 N THR A 8 -0.699 5.948 -10.998 1.00 0.00 N ATOM 67 CA THR A 8 -0.618 7.119 -10.135 1.00 0.00 C ATOM 68 C THR A 8 0.720 7.173 -9.405 1.00 0.00 C ATOM 69 O THR A 8 0.784 7.536 -8.231 1.00 0.00 O ATOM 70 CB THR A 8 -1.756 7.132 -9.097 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.808 5.876 -8.411 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.095 7.406 -9.766 1.00 0.00 C ATOM 0 H THR A 8 -0.438 5.072 -10.545 1.00 0.00 H new ATOM 0 HA THR A 8 -0.713 7.993 -10.779 1.00 0.00 H new ATOM 0 HB THR A 8 -1.556 7.929 -8.381 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.533 5.893 -7.752 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.884 7.410 -9.013 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.062 8.376 -10.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.300 6.628 -10.502 1.00 0.00 H new ATOM 80 N GLY A 9 1.788 6.810 -10.109 1.00 0.00 N ATOM 81 CA GLY A 9 3.110 6.825 -9.512 1.00 0.00 C ATOM 82 C GLY A 9 3.279 5.756 -8.451 1.00 0.00 C ATOM 83 O GLY A 9 2.333 5.039 -8.128 1.00 0.00 O ATOM 0 H GLY A 9 1.761 6.506 -11.082 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.859 6.681 -10.291 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.294 7.804 -9.070 1.00 0.00 H new ATOM 87 N GLU A 10 4.488 5.648 -7.909 1.00 0.00 N ATOM 88 CA GLU A 10 4.778 4.656 -6.880 1.00 0.00 C ATOM 89 C GLU A 10 4.701 5.277 -5.488 1.00 0.00 C ATOM 90 O GLU A 10 5.450 6.199 -5.165 1.00 0.00 O ATOM 91 CB GLU A 10 6.164 4.047 -7.102 1.00 0.00 C ATOM 92 CG GLU A 10 6.266 3.213 -8.368 1.00 0.00 C ATOM 93 CD GLU A 10 7.702 2.961 -8.787 1.00 0.00 C ATOM 94 OE1 GLU A 10 8.456 2.365 -7.989 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.072 3.360 -9.910 1.00 0.00 O ATOM 0 H GLU A 10 5.282 6.235 -8.165 1.00 0.00 H new ATOM 0 HA GLU A 10 4.028 3.868 -6.950 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.901 4.849 -7.145 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.420 3.424 -6.245 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.764 2.258 -8.211 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.739 3.720 -9.176 1.00 0.00 H new ATOM 102 N LYS A 11 3.788 4.766 -4.669 1.00 0.00 N ATOM 103 CA LYS A 11 3.611 5.269 -3.311 1.00 0.00 C ATOM 104 C LYS A 11 4.830 4.951 -2.450 1.00 0.00 C ATOM 105 O LYS A 11 5.454 3.898 -2.581 1.00 0.00 O ATOM 106 CB LYS A 11 2.356 4.663 -2.681 1.00 0.00 C ATOM 107 CG LYS A 11 1.061 5.183 -3.281 1.00 0.00 C ATOM 108 CD LYS A 11 0.670 4.403 -4.525 1.00 0.00 C ATOM 109 CE LYS A 11 -0.815 4.538 -4.824 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.255 3.596 -5.889 1.00 0.00 N ATOM 0 H LYS A 11 3.159 4.004 -4.922 1.00 0.00 H new ATOM 0 HA LYS A 11 3.497 6.352 -3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.390 3.579 -2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.360 4.871 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.263 5.114 -2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.173 6.238 -3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.248 4.761 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.921 3.351 -4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.387 4.351 -3.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.032 5.561 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.273 3.720 -6.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.728 3.791 -6.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.072 2.618 -5.585 1.00 0.00 H new ATOM 124 N PRO A 12 5.177 5.880 -1.548 1.00 0.00 N ATOM 125 CA PRO A 12 6.322 5.720 -0.646 1.00 0.00 C ATOM 126 C PRO A 12 6.083 4.644 0.408 1.00 0.00 C ATOM 127 O PRO A 12 7.015 3.963 0.835 1.00 0.00 O ATOM 128 CB PRO A 12 6.450 7.096 0.012 1.00 0.00 C ATOM 129 CG PRO A 12 5.082 7.680 -0.063 1.00 0.00 C ATOM 130 CD PRO A 12 4.478 7.159 -1.337 1.00 0.00 C ATOM 0 HA PRO A 12 7.219 5.402 -1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.788 7.011 1.045 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.176 7.719 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.485 7.387 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.123 8.769 -0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.401 7.018 -1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.638 7.846 -2.168 1.00 0.00 H new ATOM 138 N TYR A 13 4.830 4.497 0.823 1.00 0.00 N ATOM 139 CA TYR A 13 4.470 3.505 1.829 1.00 0.00 C ATOM 140 C TYR A 13 3.890 2.254 1.177 1.00 0.00 C ATOM 141 O TYR A 13 3.175 2.335 0.178 1.00 0.00 O ATOM 142 CB TYR A 13 3.461 4.094 2.817 1.00 0.00 C ATOM 143 CG TYR A 13 3.934 5.368 3.479 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.745 5.328 4.607 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.569 6.611 2.978 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.180 6.490 5.215 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.000 7.778 3.580 1.00 0.00 C ATOM 148 CZ TYR A 13 4.805 7.712 4.698 1.00 0.00 C ATOM 149 OH TYR A 13 5.235 8.872 5.301 1.00 0.00 O ATOM 0 H TYR A 13 4.047 5.052 0.478 1.00 0.00 H new ATOM 0 HA TYR A 13 5.375 3.225 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.526 4.292 2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.244 3.353 3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.040 4.373 5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.938 6.666 2.103 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.810 6.441 6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.708 8.737 3.177 1.00 0.00 H new ATOM 0 HH TYR A 13 4.883 9.645 4.812 1.00 0.00 H new ATOM 159 N SER A 14 4.202 1.096 1.751 1.00 0.00 N ATOM 160 CA SER A 14 3.716 -0.174 1.226 1.00 0.00 C ATOM 161 C SER A 14 3.562 -1.201 2.343 1.00 0.00 C ATOM 162 O SER A 14 4.332 -1.211 3.304 1.00 0.00 O ATOM 163 CB SER A 14 4.671 -0.707 0.156 1.00 0.00 C ATOM 164 OG SER A 14 5.967 -0.919 0.689 1.00 0.00 O ATOM 0 H SER A 14 4.790 1.012 2.580 1.00 0.00 H new ATOM 0 HA SER A 14 2.738 -0.002 0.777 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.283 -1.642 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.726 0.000 -0.672 1.00 0.00 H new ATOM 0 HG SER A 14 6.558 -1.261 -0.014 1.00 0.00 H new ATOM 170 N CYS A 15 2.560 -2.064 2.210 1.00 0.00 N ATOM 171 CA CYS A 15 2.303 -3.096 3.208 1.00 0.00 C ATOM 172 C CYS A 15 3.089 -4.365 2.893 1.00 0.00 C ATOM 173 O CYS A 15 2.848 -5.022 1.881 1.00 0.00 O ATOM 174 CB CYS A 15 0.807 -3.412 3.270 1.00 0.00 C ATOM 175 SG CYS A 15 0.403 -4.912 4.221 1.00 0.00 S ATOM 0 H CYS A 15 1.913 -2.069 1.421 1.00 0.00 H new ATOM 0 HA CYS A 15 2.629 -2.719 4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.285 -2.563 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.428 -3.526 2.254 1.00 0.00 H new ATOM 180 N ASN A 16 4.031 -4.704 3.768 1.00 0.00 N ATOM 181 CA ASN A 16 4.853 -5.894 3.584 1.00 0.00 C ATOM 182 C ASN A 16 4.240 -7.095 4.298 1.00 0.00 C ATOM 183 O ASN A 16 4.948 -7.897 4.906 1.00 0.00 O ATOM 184 CB ASN A 16 6.270 -5.645 4.105 1.00 0.00 C ATOM 185 CG ASN A 16 6.306 -5.435 5.606 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.639 -4.546 6.136 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.087 -6.255 6.300 1.00 0.00 N ATOM 0 H ASN A 16 4.244 -4.171 4.611 1.00 0.00 H new ATOM 0 HA ASN A 16 4.898 -6.113 2.517 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.904 -6.492 3.844 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.688 -4.769 3.608 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.151 -6.162 7.314 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.622 -6.978 5.819 1.00 0.00 H new ATOM 194 N VAL A 17 2.918 -7.212 4.220 1.00 0.00 N ATOM 195 CA VAL A 17 2.209 -8.315 4.856 1.00 0.00 C ATOM 196 C VAL A 17 1.314 -9.042 3.859 1.00 0.00 C ATOM 197 O VAL A 17 1.456 -10.246 3.643 1.00 0.00 O ATOM 198 CB VAL A 17 1.350 -7.823 6.037 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.584 -8.981 6.658 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.220 -7.130 7.075 1.00 0.00 C ATOM 0 H VAL A 17 2.317 -6.556 3.722 1.00 0.00 H new ATOM 0 HA VAL A 17 2.966 -9.005 5.229 1.00 0.00 H new ATOM 0 HB VAL A 17 0.626 -7.100 5.662 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.017 -8.615 7.490 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.069 -9.429 5.909 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.288 -9.730 7.021 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.598 -6.789 7.902 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.968 -7.829 7.448 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.719 -6.275 6.619 1.00 0.00 H new ATOM 210 N CYS A 18 0.392 -8.302 3.252 1.00 0.00 N ATOM 211 CA CYS A 18 -0.527 -8.875 2.276 1.00 0.00 C ATOM 212 C CYS A 18 -0.240 -8.338 0.877 1.00 0.00 C ATOM 213 O CYS A 18 -0.281 -9.078 -0.104 1.00 0.00 O ATOM 214 CB CYS A 18 -1.975 -8.567 2.666 1.00 0.00 C ATOM 215 SG CYS A 18 -2.444 -6.819 2.460 1.00 0.00 S ATOM 0 H CYS A 18 0.262 -7.304 3.419 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.382 -9.955 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.642 -9.184 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.129 -8.853 3.706 1.00 0.00 H new ATOM 220 N GLY A 19 0.051 -7.043 0.795 1.00 0.00 N ATOM 221 CA GLY A 19 0.341 -6.428 -0.487 1.00 0.00 C ATOM 222 C GLY A 19 -0.538 -5.225 -0.765 1.00 0.00 C ATOM 223 O GLY A 19 -1.504 -5.313 -1.524 1.00 0.00 O ATOM 0 H GLY A 19 0.091 -6.409 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.387 -6.123 -0.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.205 -7.164 -1.279 1.00 0.00 H new ATOM 227 N LYS A 20 -0.205 -4.096 -0.148 1.00 0.00 N ATOM 228 CA LYS A 20 -0.971 -2.869 -0.332 1.00 0.00 C ATOM 229 C LYS A 20 -0.045 -1.663 -0.453 1.00 0.00 C ATOM 230 O LYS A 20 1.164 -1.773 -0.250 1.00 0.00 O ATOM 231 CB LYS A 20 -1.938 -2.667 0.837 1.00 0.00 C ATOM 232 CG LYS A 20 -3.205 -1.921 0.456 1.00 0.00 C ATOM 233 CD LYS A 20 -4.370 -2.307 1.351 1.00 0.00 C ATOM 234 CE LYS A 20 -5.706 -1.995 0.693 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.796 -1.841 1.696 1.00 0.00 N ATOM 0 H LYS A 20 0.591 -4.006 0.484 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.542 -2.962 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.209 -3.640 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.428 -2.119 1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.031 -0.847 0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.456 -2.136 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.316 -3.371 1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.296 -1.772 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.618 -1.079 0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.963 -2.793 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.690 -1.629 1.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.898 -2.724 2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.563 -1.062 2.345 1.00 0.00 H new ATOM 249 N ALA A 21 -0.620 -0.511 -0.784 1.00 0.00 N ATOM 250 CA ALA A 21 0.153 0.716 -0.928 1.00 0.00 C ATOM 251 C ALA A 21 -0.583 1.904 -0.319 1.00 0.00 C ATOM 252 O ALA A 21 -1.814 1.943 -0.305 1.00 0.00 O ATOM 253 CB ALA A 21 0.459 0.977 -2.396 1.00 0.00 C ATOM 0 H ALA A 21 -1.619 -0.402 -0.957 1.00 0.00 H new ATOM 0 HA ALA A 21 1.092 0.590 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.037 1.897 -2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.034 0.144 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.474 1.077 -2.950 1.00 0.00 H new ATOM 259 N PHE A 22 0.177 2.871 0.184 1.00 0.00 N ATOM 260 CA PHE A 22 -0.404 4.060 0.796 1.00 0.00 C ATOM 261 C PHE A 22 0.473 5.283 0.548 1.00 0.00 C ATOM 262 O PHE A 22 1.696 5.176 0.456 1.00 0.00 O ATOM 263 CB PHE A 22 -0.588 3.847 2.300 1.00 0.00 C ATOM 264 CG PHE A 22 -1.239 2.538 2.645 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.492 1.373 2.710 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.599 2.473 2.905 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.089 0.167 3.027 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.201 1.270 3.223 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.445 0.116 3.284 1.00 0.00 C ATOM 0 H PHE A 22 1.197 2.854 0.180 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.378 4.234 0.339 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.385 3.899 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.191 4.661 2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.569 1.407 2.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.195 3.372 2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.496 -0.734 3.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.262 1.233 3.424 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.913 -0.825 3.532 1.00 0.00 H new ATOM 279 N VAL A 23 -0.161 6.446 0.440 1.00 0.00 N ATOM 280 CA VAL A 23 0.560 7.691 0.203 1.00 0.00 C ATOM 281 C VAL A 23 1.159 8.234 1.495 1.00 0.00 C ATOM 282 O VAL A 23 2.274 8.758 1.504 1.00 0.00 O ATOM 283 CB VAL A 23 -0.358 8.763 -0.415 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.404 10.063 -0.622 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.949 8.266 -1.725 1.00 0.00 C ATOM 0 H VAL A 23 -1.173 6.552 0.513 1.00 0.00 H new ATOM 0 HA VAL A 23 1.363 7.463 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.178 8.958 0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.260 10.808 -1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.774 10.425 0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.245 9.889 -1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.595 9.036 -2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.144 8.042 -2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.532 7.363 -1.542 1.00 0.00 H new ATOM 295 N LEU A 24 0.413 8.106 2.586 1.00 0.00 N ATOM 296 CA LEU A 24 0.870 8.583 3.887 1.00 0.00 C ATOM 297 C LEU A 24 1.197 7.415 4.812 1.00 0.00 C ATOM 298 O LEU A 24 0.943 6.257 4.479 1.00 0.00 O ATOM 299 CB LEU A 24 -0.195 9.473 4.529 1.00 0.00 C ATOM 300 CG LEU A 24 -0.706 10.632 3.672 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.857 11.343 4.367 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.421 11.609 3.370 1.00 0.00 C ATOM 0 H LEU A 24 -0.512 7.676 2.596 1.00 0.00 H new ATOM 0 HA LEU A 24 1.778 9.166 3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.045 8.848 4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.211 9.883 5.454 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.072 10.227 2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.207 12.165 3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.673 10.639 4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.517 11.735 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.039 12.427 2.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.817 12.007 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.215 11.093 2.830 1.00 0.00 H new ATOM 314 N SER A 25 1.760 7.727 5.974 1.00 0.00 N ATOM 315 CA SER A 25 2.124 6.703 6.947 1.00 0.00 C ATOM 316 C SER A 25 0.908 6.273 7.763 1.00 0.00 C ATOM 317 O SER A 25 0.696 5.084 8.002 1.00 0.00 O ATOM 318 CB SER A 25 3.221 7.221 7.879 1.00 0.00 C ATOM 319 OG SER A 25 3.585 6.238 8.833 1.00 0.00 O ATOM 0 H SER A 25 1.974 8.681 6.265 1.00 0.00 H new ATOM 0 HA SER A 25 2.500 5.837 6.403 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.095 7.506 7.294 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.874 8.118 8.391 1.00 0.00 H new ATOM 0 HG SER A 25 4.289 6.593 9.416 1.00 0.00 H new ATOM 325 N ALA A 26 0.113 7.249 8.187 1.00 0.00 N ATOM 326 CA ALA A 26 -1.082 6.973 8.975 1.00 0.00 C ATOM 327 C ALA A 26 -1.975 5.953 8.277 1.00 0.00 C ATOM 328 O ALA A 26 -2.475 5.018 8.905 1.00 0.00 O ATOM 329 CB ALA A 26 -1.851 8.260 9.235 1.00 0.00 C ATOM 0 H ALA A 26 0.275 8.238 7.998 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.769 6.550 9.930 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.741 8.039 9.824 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.217 8.958 9.782 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.146 8.706 8.285 1.00 0.00 H new ATOM 335 N HIS A 27 -2.173 6.137 6.976 1.00 0.00 N ATOM 336 CA HIS A 27 -3.007 5.232 6.193 1.00 0.00 C ATOM 337 C HIS A 27 -2.456 3.810 6.239 1.00 0.00 C ATOM 338 O HIS A 27 -3.197 2.854 6.473 1.00 0.00 O ATOM 339 CB HIS A 27 -3.094 5.711 4.744 1.00 0.00 C ATOM 340 CG HIS A 27 -3.838 7.000 4.583 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.607 7.878 3.545 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.816 7.558 5.334 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.408 8.921 3.666 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.153 8.752 4.744 1.00 0.00 N ATOM 0 H HIS A 27 -1.767 6.905 6.441 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.007 5.230 6.628 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.085 5.831 4.349 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.582 4.942 4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.251 7.142 6.231 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.447 9.768 2.997 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.862 9.402 5.083 1.00 0.00 H new ATOM 352 N LEU A 28 -1.154 3.677 6.014 1.00 0.00 N ATOM 353 CA LEU A 28 -0.504 2.372 6.030 1.00 0.00 C ATOM 354 C LEU A 28 -0.738 1.662 7.359 1.00 0.00 C ATOM 355 O LEU A 28 -1.106 0.489 7.391 1.00 0.00 O ATOM 356 CB LEU A 28 0.998 2.524 5.778 1.00 0.00 C ATOM 357 CG LEU A 28 1.855 1.290 6.063 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.514 0.169 5.093 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.334 1.638 5.981 1.00 0.00 C ATOM 0 H LEU A 28 -0.527 4.458 5.818 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.941 1.768 5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.144 2.810 4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.367 3.347 6.390 1.00 0.00 H new ATOM 0 HG LEU A 28 1.639 0.946 7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.133 -0.701 5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.463 -0.098 5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.701 0.502 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.929 0.748 6.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.566 2.007 4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.568 2.408 6.716 1.00 0.00 H new ATOM 371 N ASN A 29 -0.524 2.383 8.455 1.00 0.00 N ATOM 372 CA ASN A 29 -0.714 1.823 9.788 1.00 0.00 C ATOM 373 C ASN A 29 -2.145 1.324 9.969 1.00 0.00 C ATOM 374 O ASN A 29 -2.369 0.153 10.276 1.00 0.00 O ATOM 375 CB ASN A 29 -0.389 2.870 10.855 1.00 0.00 C ATOM 376 CG ASN A 29 1.087 3.216 10.894 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.864 2.768 10.050 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.481 4.017 11.877 1.00 0.00 N ATOM 0 H ASN A 29 -0.219 3.356 8.446 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.036 0.977 9.900 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.966 3.774 10.661 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.698 2.498 11.832 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.462 4.285 11.955 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.802 4.365 12.554 1.00 0.00 H new ATOM 385 N GLN A 30 -3.107 2.220 9.777 1.00 0.00 N ATOM 386 CA GLN A 30 -4.516 1.869 9.919 1.00 0.00 C ATOM 387 C GLN A 30 -4.809 0.519 9.275 1.00 0.00 C ATOM 388 O GLN A 30 -5.708 -0.204 9.706 1.00 0.00 O ATOM 389 CB GLN A 30 -5.397 2.950 9.291 1.00 0.00 C ATOM 390 CG GLN A 30 -5.639 4.143 10.201 1.00 0.00 C ATOM 391 CD GLN A 30 -6.819 4.986 9.758 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.939 4.809 10.239 1.00 0.00 O ATOM 393 NE2 GLN A 30 -6.574 5.909 8.836 1.00 0.00 N ATOM 0 H GLN A 30 -2.938 3.193 9.523 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.742 1.798 10.983 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.931 3.296 8.369 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.357 2.511 9.018 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.811 3.790 11.218 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.743 4.764 10.226 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.631 6.021 8.465 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.329 6.506 8.499 1.00 0.00 H new ATOM 402 N HIS A 31 -4.045 0.184 8.240 1.00 0.00 N ATOM 403 CA HIS A 31 -4.223 -1.081 7.535 1.00 0.00 C ATOM 404 C HIS A 31 -3.619 -2.235 8.330 1.00 0.00 C ATOM 405 O HIS A 31 -4.288 -3.232 8.602 1.00 0.00 O ATOM 406 CB HIS A 31 -3.582 -1.011 6.149 1.00 0.00 C ATOM 407 CG HIS A 31 -3.631 -2.308 5.401 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.809 -2.899 4.996 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.638 -3.126 4.982 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.538 -4.027 4.363 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.228 -4.187 4.340 1.00 0.00 N ATOM 0 H HIS A 31 -3.297 0.771 7.871 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.292 -1.260 7.424 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.087 -0.243 5.562 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.542 -0.700 6.254 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.743 -2.524 5.159 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.579 -2.973 5.126 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.265 -4.703 3.937 1.00 0.00 H new ATOM 419 N LEU A 32 -2.351 -2.093 8.700 1.00 0.00 N ATOM 420 CA LEU A 32 -1.656 -3.123 9.463 1.00 0.00 C ATOM 421 C LEU A 32 -2.593 -3.775 10.476 1.00 0.00 C ATOM 422 O LEU A 32 -2.534 -4.984 10.702 1.00 0.00 O ATOM 423 CB LEU A 32 -0.446 -2.525 10.182 1.00 0.00 C ATOM 424 CG LEU A 32 0.599 -1.853 9.291 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.538 -0.994 10.124 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.382 -2.897 8.508 1.00 0.00 C ATOM 0 H LEU A 32 -1.783 -1.274 8.484 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.314 -3.888 8.766 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.804 -1.792 10.905 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.044 -3.318 10.748 1.00 0.00 H new ATOM 0 HG LEU A 32 0.082 -1.207 8.581 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.275 -0.524 9.473 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.965 -0.223 10.640 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.048 -1.619 10.857 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.121 -2.401 7.879 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.888 -3.569 9.202 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.699 -3.470 7.881 1.00 0.00 H new ATOM 438 N ARG A 33 -3.457 -2.967 11.081 1.00 0.00 N ATOM 439 CA ARG A 33 -4.407 -3.465 12.068 1.00 0.00 C ATOM 440 C ARG A 33 -5.104 -4.725 11.564 1.00 0.00 C ATOM 441 O ARG A 33 -5.136 -5.747 12.250 1.00 0.00 O ATOM 442 CB ARG A 33 -5.445 -2.390 12.396 1.00 0.00 C ATOM 443 CG ARG A 33 -4.937 -1.323 13.351 1.00 0.00 C ATOM 444 CD ARG A 33 -3.639 -0.705 12.855 1.00 0.00 C ATOM 445 NE ARG A 33 -3.091 0.256 13.809 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.630 1.447 14.045 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.725 1.822 13.400 1.00 0.00 N ATOM 448 NH2 ARG A 33 -3.072 2.265 14.929 1.00 0.00 N ATOM 0 H ARG A 33 -3.519 -1.964 10.905 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.855 -3.714 12.974 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.767 -1.913 11.470 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.324 -2.866 12.831 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.692 -0.545 13.464 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.780 -1.760 14.337 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.908 -1.493 12.674 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.815 -0.208 11.901 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.248 -0.002 14.322 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.156 1.196 12.720 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.137 2.737 13.583 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.229 1.979 15.427 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.486 3.179 15.110 1.00 0.00 H new ATOM 462 N VAL A 34 -5.664 -4.644 10.361 1.00 0.00 N ATOM 463 CA VAL A 34 -6.361 -5.778 9.765 1.00 0.00 C ATOM 464 C VAL A 34 -5.550 -7.061 9.913 1.00 0.00 C ATOM 465 O VAL A 34 -6.105 -8.160 9.928 1.00 0.00 O ATOM 466 CB VAL A 34 -6.650 -5.536 8.271 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.439 -4.249 8.082 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.353 -5.497 7.477 1.00 0.00 C ATOM 0 H VAL A 34 -5.649 -3.806 9.780 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.306 -5.885 10.298 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.254 -6.363 7.897 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.634 -4.094 7.021 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.385 -4.320 8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.864 -3.409 8.471 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.576 -5.325 6.424 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.722 -4.691 7.850 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.830 -6.447 7.587 1.00 0.00 H new ATOM 478 N HIS A 35 -4.234 -6.913 10.021 1.00 0.00 N ATOM 479 CA HIS A 35 -3.346 -8.061 10.170 1.00 0.00 C ATOM 480 C HIS A 35 -3.108 -8.378 11.643 1.00 0.00 C ATOM 481 O HIS A 35 -1.982 -8.653 12.057 1.00 0.00 O ATOM 482 CB HIS A 35 -2.012 -7.794 9.472 1.00 0.00 C ATOM 483 CG HIS A 35 -2.159 -7.337 8.053 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.997 -7.953 7.147 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.570 -6.318 7.386 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.916 -7.333 5.984 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.057 -6.336 6.102 1.00 0.00 N ATOM 0 H HIS A 35 -3.759 -6.011 10.008 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.826 -8.922 9.705 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.463 -7.038 10.033 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.413 -8.704 9.492 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.587 -8.761 7.345 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.851 -5.620 7.788 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.459 -7.596 5.089 1.00 0.00 H new ATOM 495 N THR A 36 -4.178 -8.336 12.432 1.00 0.00 N ATOM 496 CA THR A 36 -4.085 -8.617 13.859 1.00 0.00 C ATOM 497 C THR A 36 -4.897 -9.852 14.231 1.00 0.00 C ATOM 498 O THR A 36 -4.523 -10.603 15.131 1.00 0.00 O ATOM 499 CB THR A 36 -4.576 -7.422 14.699 1.00 0.00 C ATOM 500 OG1 THR A 36 -4.450 -7.720 16.094 1.00 0.00 O ATOM 501 CG2 THR A 36 -6.025 -7.092 14.375 1.00 0.00 C ATOM 0 H THR A 36 -5.118 -8.110 12.107 1.00 0.00 H new ATOM 0 HA THR A 36 -3.033 -8.799 14.077 1.00 0.00 H new ATOM 0 HB THR A 36 -3.960 -6.557 14.455 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.762 -6.955 16.621 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.349 -6.245 14.980 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.113 -6.838 13.319 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.653 -7.956 14.594 1.00 0.00 H new ATOM 509 N GLN A 37 -6.009 -10.056 13.531 1.00 0.00 N ATOM 510 CA GLN A 37 -6.873 -11.202 13.789 1.00 0.00 C ATOM 511 C GLN A 37 -6.394 -12.429 13.020 1.00 0.00 C ATOM 512 O GLN A 37 -6.048 -13.449 13.615 1.00 0.00 O ATOM 513 CB GLN A 37 -8.317 -10.875 13.402 1.00 0.00 C ATOM 514 CG GLN A 37 -9.350 -11.691 14.164 1.00 0.00 C ATOM 515 CD GLN A 37 -10.694 -11.728 13.464 1.00 0.00 C ATOM 516 OE1 GLN A 37 -11.243 -10.691 13.093 1.00 0.00 O ATOM 517 NE2 GLN A 37 -11.233 -12.928 13.282 1.00 0.00 N ATOM 0 H GLN A 37 -6.332 -9.444 12.782 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.831 -11.425 14.855 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.501 -9.815 13.579 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.446 -11.047 12.333 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.982 -12.709 14.291 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.475 -11.271 15.162 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.743 -13.762 13.606 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -12.137 -13.016 12.818 1.00 0.00 H new ATOM 526 N GLU A 38 -6.377 -12.322 11.695 1.00 0.00 N ATOM 527 CA GLU A 38 -5.941 -13.425 10.846 1.00 0.00 C ATOM 528 C GLU A 38 -4.432 -13.377 10.625 1.00 0.00 C ATOM 529 O GLU A 38 -3.777 -12.384 10.942 1.00 0.00 O ATOM 530 CB GLU A 38 -6.666 -13.378 9.499 1.00 0.00 C ATOM 531 CG GLU A 38 -6.723 -14.721 8.792 1.00 0.00 C ATOM 532 CD GLU A 38 -7.166 -15.845 9.708 1.00 0.00 C ATOM 533 OE1 GLU A 38 -7.900 -15.565 10.679 1.00 0.00 O ATOM 534 OE2 GLU A 38 -6.780 -17.005 9.453 1.00 0.00 O ATOM 0 H GLU A 38 -6.660 -11.484 11.187 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.188 -14.359 11.351 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.682 -13.016 9.655 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.166 -12.657 8.852 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.409 -14.654 7.948 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.739 -14.955 8.385 1.00 0.00 H new ATOM 541 N THR A 39 -3.885 -14.460 10.080 1.00 0.00 N ATOM 542 CA THR A 39 -2.454 -14.544 9.818 1.00 0.00 C ATOM 543 C THR A 39 -2.176 -15.297 8.522 1.00 0.00 C ATOM 544 O THR A 39 -2.716 -16.380 8.293 1.00 0.00 O ATOM 545 CB THR A 39 -1.712 -15.241 10.973 1.00 0.00 C ATOM 546 OG1 THR A 39 -0.302 -15.243 10.720 1.00 0.00 O ATOM 547 CG2 THR A 39 -2.202 -16.671 11.147 1.00 0.00 C ATOM 0 H THR A 39 -4.412 -15.291 9.812 1.00 0.00 H new ATOM 0 HA THR A 39 -2.088 -13.521 9.726 1.00 0.00 H new ATOM 0 HB THR A 39 -1.916 -14.689 11.891 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.163 -15.687 11.460 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.663 -17.143 11.969 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.269 -16.665 11.369 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.025 -17.231 10.228 1.00 0.00 H new ATOM 555 N LEU A 40 -1.330 -14.718 7.677 1.00 0.00 N ATOM 556 CA LEU A 40 -0.979 -15.336 6.403 1.00 0.00 C ATOM 557 C LEU A 40 0.512 -15.655 6.345 1.00 0.00 C ATOM 558 O LEU A 40 1.151 -15.496 5.306 1.00 0.00 O ATOM 559 CB LEU A 40 -1.359 -14.412 5.244 1.00 0.00 C ATOM 560 CG LEU A 40 -2.853 -14.142 5.065 1.00 0.00 C ATOM 561 CD1 LEU A 40 -3.074 -12.970 4.120 1.00 0.00 C ATOM 562 CD2 LEU A 40 -3.562 -15.385 4.549 1.00 0.00 C ATOM 0 H LEU A 40 -0.875 -13.822 7.851 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.536 -16.269 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.852 -13.458 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.975 -14.844 4.320 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.275 -13.884 6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.143 -12.792 4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.600 -12.078 4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.637 -13.199 3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.624 -15.174 4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -3.137 -15.673 3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.433 -16.200 5.262 1.00 0.00 H new ATOM 574 N SER A 41 1.059 -16.108 7.469 1.00 0.00 N ATOM 575 CA SER A 41 2.474 -16.449 7.547 1.00 0.00 C ATOM 576 C SER A 41 2.690 -17.677 8.426 1.00 0.00 C ATOM 577 O SER A 41 1.910 -17.946 9.339 1.00 0.00 O ATOM 578 CB SER A 41 3.275 -15.267 8.097 1.00 0.00 C ATOM 579 OG SER A 41 4.638 -15.354 7.716 1.00 0.00 O ATOM 0 H SER A 41 0.543 -16.247 8.338 1.00 0.00 H new ATOM 0 HA SER A 41 2.823 -16.679 6.540 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.850 -14.333 7.729 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.198 -15.246 9.184 1.00 0.00 H new ATOM 0 HG SER A 41 5.128 -14.587 8.078 1.00 0.00 H new ATOM 585 N GLY A 42 3.755 -18.421 8.143 1.00 0.00 N ATOM 586 CA GLY A 42 4.055 -19.612 8.915 1.00 0.00 C ATOM 587 C GLY A 42 5.093 -19.359 9.991 1.00 0.00 C ATOM 588 O GLY A 42 5.986 -18.526 9.838 1.00 0.00 O ATOM 0 H GLY A 42 4.416 -18.220 7.392 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.140 -19.982 9.377 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.413 -20.394 8.246 1.00 0.00 H new ATOM 592 N PRO A 43 4.981 -20.089 11.110 1.00 0.00 N ATOM 593 CA PRO A 43 5.908 -19.957 12.238 1.00 0.00 C ATOM 594 C PRO A 43 7.298 -20.492 11.912 1.00 0.00 C ATOM 595 O PRO A 43 7.450 -21.642 11.499 1.00 0.00 O ATOM 596 CB PRO A 43 5.254 -20.801 13.335 1.00 0.00 C ATOM 597 CG PRO A 43 4.424 -21.797 12.603 1.00 0.00 C ATOM 598 CD PRO A 43 3.941 -21.101 11.361 1.00 0.00 C ATOM 0 HA PRO A 43 6.063 -18.915 12.518 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.003 -21.291 13.957 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.643 -20.186 13.996 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.008 -22.682 12.352 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.586 -22.131 13.214 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.844 -21.793 10.525 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.963 -20.643 11.511 1.00 0.00 H new ATOM 606 N SER A 44 8.310 -19.651 12.099 1.00 0.00 N ATOM 607 CA SER A 44 9.688 -20.038 11.821 1.00 0.00 C ATOM 608 C SER A 44 10.524 -20.025 13.098 1.00 0.00 C ATOM 609 O SER A 44 10.395 -19.126 13.928 1.00 0.00 O ATOM 610 CB SER A 44 10.305 -19.098 10.784 1.00 0.00 C ATOM 611 OG SER A 44 10.136 -17.742 11.160 1.00 0.00 O ATOM 0 H SER A 44 8.201 -18.697 12.442 1.00 0.00 H new ATOM 0 HA SER A 44 9.681 -21.052 11.422 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.367 -19.319 10.675 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.842 -19.270 9.812 1.00 0.00 H new ATOM 0 HG SER A 44 10.540 -17.162 10.482 1.00 0.00 H new ATOM 617 N SER A 45 11.381 -21.031 13.246 1.00 0.00 N ATOM 618 CA SER A 45 12.236 -21.138 14.423 1.00 0.00 C ATOM 619 C SER A 45 12.986 -19.833 14.671 1.00 0.00 C ATOM 620 O SER A 45 13.014 -19.323 15.790 1.00 0.00 O ATOM 621 CB SER A 45 13.232 -22.287 14.252 1.00 0.00 C ATOM 622 OG SER A 45 12.656 -23.523 14.638 1.00 0.00 O ATOM 0 H SER A 45 11.502 -21.782 12.567 1.00 0.00 H new ATOM 0 HA SER A 45 11.601 -21.341 15.286 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.554 -22.341 13.212 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.121 -22.094 14.852 1.00 0.00 H new ATOM 0 HG SER A 45 13.312 -24.241 14.518 1.00 0.00 H new ATOM 628 N GLY A 46 13.593 -19.296 13.616 1.00 0.00 N ATOM 629 CA GLY A 46 14.335 -18.055 13.739 1.00 0.00 C ATOM 630 C GLY A 46 15.691 -18.253 14.386 1.00 0.00 C ATOM 631 O GLY A 46 16.537 -18.934 13.809 1.00 0.00 O ATOM 0 H GLY A 46 13.584 -19.699 12.679 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.468 -17.615 12.751 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.755 -17.345 14.328 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.741 -5.593 4.306 1.00 0.00 ZN