USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 296 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 131:sc= 0.0101 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 6:sc= 0.0632 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.696) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0338 X(o=-0.034,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.169 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -3.87 K(o=-3.9,f=-11!) 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 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -103:sc= 1.26 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 -58:sc= 0.121 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.214 -12.664 3.534 1.00 0.00 N ATOM 2 CA GLY A 1 -20.145 -11.819 4.034 1.00 0.00 C ATOM 3 C GLY A 1 -18.942 -11.800 3.112 1.00 0.00 C ATOM 4 O GLY A 1 -18.592 -12.818 2.516 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.539 -13.298 4.292 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.006 -12.070 3.216 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.864 -13.231 2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.518 -10.803 4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.838 -12.171 5.019 1.00 0.00 H new ATOM 8 N SER A 2 -18.309 -10.637 2.993 1.00 0.00 N ATOM 9 CA SER A 2 -17.141 -10.488 2.132 1.00 0.00 C ATOM 10 C SER A 2 -17.488 -10.819 0.684 1.00 0.00 C ATOM 11 O SER A 2 -16.723 -11.486 -0.012 1.00 0.00 O ATOM 12 CB SER A 2 -16.006 -11.392 2.616 1.00 0.00 C ATOM 13 OG SER A 2 -15.657 -11.099 3.958 1.00 0.00 O ATOM 0 H SER A 2 -18.585 -9.785 3.481 1.00 0.00 H new ATOM 0 HA SER A 2 -16.814 -9.449 2.181 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.309 -12.436 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.135 -11.262 1.974 1.00 0.00 H new ATOM 0 HG SER A 2 -14.931 -11.692 4.244 1.00 0.00 H new ATOM 19 N SER A 3 -18.647 -10.347 0.237 1.00 0.00 N ATOM 20 CA SER A 3 -19.099 -10.595 -1.127 1.00 0.00 C ATOM 21 C SER A 3 -19.833 -9.380 -1.686 1.00 0.00 C ATOM 22 O SER A 3 -20.657 -8.771 -1.005 1.00 0.00 O ATOM 23 CB SER A 3 -20.013 -11.821 -1.169 1.00 0.00 C ATOM 24 OG SER A 3 -19.267 -13.018 -1.039 1.00 0.00 O ATOM 0 H SER A 3 -19.290 -9.790 0.800 1.00 0.00 H new ATOM 0 HA SER A 3 -18.221 -10.783 -1.745 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.748 -11.758 -0.367 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.566 -11.834 -2.108 1.00 0.00 H new ATOM 0 HG SER A 3 -18.330 -12.801 -0.852 1.00 0.00 H new ATOM 30 N GLY A 4 -19.526 -9.032 -2.932 1.00 0.00 N ATOM 31 CA GLY A 4 -20.164 -7.891 -3.563 1.00 0.00 C ATOM 32 C GLY A 4 -21.040 -8.291 -4.734 1.00 0.00 C ATOM 33 O GLY A 4 -22.237 -8.527 -4.571 1.00 0.00 O ATOM 0 H GLY A 4 -18.847 -9.520 -3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.768 -7.362 -2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.399 -7.195 -3.907 1.00 0.00 H new ATOM 37 N SER A 5 -20.442 -8.365 -5.919 1.00 0.00 N ATOM 38 CA SER A 5 -21.177 -8.734 -7.123 1.00 0.00 C ATOM 39 C SER A 5 -20.221 -9.171 -8.230 1.00 0.00 C ATOM 40 O SER A 5 -19.002 -9.130 -8.065 1.00 0.00 O ATOM 41 CB SER A 5 -22.030 -7.559 -7.605 1.00 0.00 C ATOM 42 OG SER A 5 -21.217 -6.467 -8.001 1.00 0.00 O ATOM 0 H SER A 5 -19.452 -8.174 -6.071 1.00 0.00 H new ATOM 0 HA SER A 5 -21.830 -9.572 -6.878 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.652 -7.876 -8.442 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.704 -7.244 -6.809 1.00 0.00 H new ATOM 0 HG SER A 5 -21.786 -5.730 -8.306 1.00 0.00 H new ATOM 48 N SER A 6 -20.785 -9.589 -9.359 1.00 0.00 N ATOM 49 CA SER A 6 -19.985 -10.038 -10.492 1.00 0.00 C ATOM 50 C SER A 6 -19.020 -8.946 -10.942 1.00 0.00 C ATOM 51 O SER A 6 -19.421 -7.969 -11.574 1.00 0.00 O ATOM 52 CB SER A 6 -20.892 -10.444 -11.655 1.00 0.00 C ATOM 53 OG SER A 6 -21.636 -11.608 -11.339 1.00 0.00 O ATOM 0 H SER A 6 -21.793 -9.626 -9.513 1.00 0.00 H new ATOM 0 HA SER A 6 -19.404 -10.904 -10.175 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.573 -9.626 -11.892 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.289 -10.624 -12.545 1.00 0.00 H new ATOM 0 HG SER A 6 -22.209 -11.846 -12.098 1.00 0.00 H new ATOM 59 N GLY A 7 -17.743 -9.119 -10.611 1.00 0.00 N ATOM 60 CA GLY A 7 -16.740 -8.141 -10.989 1.00 0.00 C ATOM 61 C GLY A 7 -15.775 -7.835 -9.860 1.00 0.00 C ATOM 62 O GLY A 7 -14.559 -7.886 -10.043 1.00 0.00 O ATOM 0 H GLY A 7 -17.386 -9.919 -10.088 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.182 -8.511 -11.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.234 -7.221 -11.301 1.00 0.00 H new ATOM 66 N SER A 8 -16.318 -7.514 -8.690 1.00 0.00 N ATOM 67 CA SER A 8 -15.497 -7.193 -7.529 1.00 0.00 C ATOM 68 C SER A 8 -14.495 -8.309 -7.247 1.00 0.00 C ATOM 69 O SER A 8 -14.841 -9.336 -6.665 1.00 0.00 O ATOM 70 CB SER A 8 -16.380 -6.962 -6.301 1.00 0.00 C ATOM 71 OG SER A 8 -15.617 -6.485 -5.207 1.00 0.00 O ATOM 0 H SER A 8 -17.323 -7.469 -8.521 1.00 0.00 H new ATOM 0 HA SER A 8 -14.945 -6.279 -7.747 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.164 -6.244 -6.543 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.875 -7.893 -6.025 1.00 0.00 H new ATOM 0 HG SER A 8 -16.204 -6.344 -4.435 1.00 0.00 H new ATOM 77 N GLY A 9 -13.250 -8.098 -7.663 1.00 0.00 N ATOM 78 CA GLY A 9 -12.217 -9.094 -7.447 1.00 0.00 C ATOM 79 C GLY A 9 -11.503 -8.910 -6.123 1.00 0.00 C ATOM 80 O GLY A 9 -11.630 -7.867 -5.482 1.00 0.00 O ATOM 0 H GLY A 9 -12.938 -7.255 -8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.662 -10.088 -7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.491 -9.042 -8.258 1.00 0.00 H new ATOM 84 N GLU A 10 -10.751 -9.926 -5.712 1.00 0.00 N ATOM 85 CA GLU A 10 -10.016 -9.871 -4.454 1.00 0.00 C ATOM 86 C GLU A 10 -8.562 -9.472 -4.689 1.00 0.00 C ATOM 87 O GLU A 10 -7.839 -10.129 -5.438 1.00 0.00 O ATOM 88 CB GLU A 10 -10.075 -11.225 -3.743 1.00 0.00 C ATOM 89 CG GLU A 10 -9.387 -11.232 -2.389 1.00 0.00 C ATOM 90 CD GLU A 10 -9.736 -12.456 -1.564 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.335 -13.571 -1.958 1.00 0.00 O ATOM 92 OE2 GLU A 10 -10.410 -12.299 -0.524 1.00 0.00 O ATOM 0 H GLU A 10 -10.635 -10.796 -6.231 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.485 -9.116 -3.823 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.118 -11.512 -3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.614 -11.980 -4.379 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.307 -11.192 -2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.668 -10.335 -1.838 1.00 0.00 H new ATOM 99 N LYS A 11 -8.140 -8.388 -4.046 1.00 0.00 N ATOM 100 CA LYS A 11 -6.773 -7.899 -4.183 1.00 0.00 C ATOM 101 C LYS A 11 -6.309 -7.983 -5.634 1.00 0.00 C ATOM 102 O LYS A 11 -5.249 -8.527 -5.941 1.00 0.00 O ATOM 103 CB LYS A 11 -5.829 -8.705 -3.288 1.00 0.00 C ATOM 104 CG LYS A 11 -6.172 -8.619 -1.810 1.00 0.00 C ATOM 105 CD LYS A 11 -5.119 -9.301 -0.953 1.00 0.00 C ATOM 106 CE LYS A 11 -5.410 -10.784 -0.787 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.794 -11.596 -1.873 1.00 0.00 N ATOM 0 H LYS A 11 -8.726 -7.831 -3.424 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.754 -6.854 -3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.852 -9.750 -3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.809 -8.350 -3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.260 -7.573 -1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.143 -9.083 -1.633 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.137 -9.171 -1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.081 -8.825 0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.032 -11.122 0.178 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.488 -10.944 -0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.527 -12.171 -2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.357 -10.964 -2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.067 -12.221 -1.470 1.00 0.00 H new ATOM 121 N PRO A 12 -7.120 -7.430 -6.548 1.00 0.00 N ATOM 122 CA PRO A 12 -6.811 -7.427 -7.981 1.00 0.00 C ATOM 123 C PRO A 12 -5.641 -6.510 -8.321 1.00 0.00 C ATOM 124 O PRO A 12 -5.195 -6.455 -9.467 1.00 0.00 O ATOM 125 CB PRO A 12 -8.101 -6.907 -8.621 1.00 0.00 C ATOM 126 CG PRO A 12 -8.753 -6.097 -7.554 1.00 0.00 C ATOM 127 CD PRO A 12 -8.399 -6.763 -6.253 1.00 0.00 C ATOM 0 HA PRO A 12 -6.510 -8.413 -8.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.890 -6.303 -9.503 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.742 -7.728 -8.943 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.398 -5.067 -7.574 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.833 -6.064 -7.694 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.297 -6.038 -5.445 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.163 -7.477 -5.946 1.00 0.00 H new ATOM 135 N TYR A 13 -5.148 -5.792 -7.318 1.00 0.00 N ATOM 136 CA TYR A 13 -4.030 -4.876 -7.511 1.00 0.00 C ATOM 137 C TYR A 13 -2.784 -5.377 -6.788 1.00 0.00 C ATOM 138 O TYR A 13 -2.875 -6.103 -5.799 1.00 0.00 O ATOM 139 CB TYR A 13 -4.397 -3.478 -7.010 1.00 0.00 C ATOM 140 CG TYR A 13 -5.617 -2.894 -7.684 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.894 -3.156 -7.203 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.493 -2.078 -8.802 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.011 -2.625 -7.817 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.605 -1.541 -9.422 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.862 -1.818 -8.926 1.00 0.00 C ATOM 146 OH TYR A 13 -8.973 -1.285 -9.539 1.00 0.00 O ATOM 0 H TYR A 13 -5.505 -5.827 -6.363 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.813 -4.827 -8.578 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.572 -3.521 -5.935 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.550 -2.810 -7.169 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.015 -3.786 -6.334 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.510 -1.860 -9.193 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.996 -2.840 -7.431 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.491 -0.908 -10.290 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.694 -0.740 -10.304 1.00 0.00 H new ATOM 156 N GLY A 14 -1.617 -4.983 -7.290 1.00 0.00 N ATOM 157 CA GLY A 14 -0.368 -5.400 -6.681 1.00 0.00 C ATOM 158 C GLY A 14 0.733 -4.373 -6.854 1.00 0.00 C ATOM 159 O GLY A 14 0.956 -3.870 -7.955 1.00 0.00 O ATOM 0 H GLY A 14 -1.515 -4.382 -8.108 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.528 -5.581 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.051 -6.346 -7.121 1.00 0.00 H new ATOM 163 N CYS A 15 1.423 -4.058 -5.762 1.00 0.00 N ATOM 164 CA CYS A 15 2.505 -3.082 -5.796 1.00 0.00 C ATOM 165 C CYS A 15 3.727 -3.649 -6.513 1.00 0.00 C ATOM 166 O CYS A 15 4.610 -4.234 -5.888 1.00 0.00 O ATOM 167 CB CYS A 15 2.884 -2.660 -4.375 1.00 0.00 C ATOM 168 SG CYS A 15 3.944 -1.180 -4.297 1.00 0.00 S ATOM 0 H CYS A 15 1.251 -4.465 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 15 2.156 -2.208 -6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.972 -2.471 -3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.398 -3.488 -3.886 1.00 0.00 H new ATOM 173 N ASN A 16 3.768 -3.472 -7.830 1.00 0.00 N ATOM 174 CA ASN A 16 4.881 -3.966 -8.633 1.00 0.00 C ATOM 175 C ASN A 16 6.216 -3.516 -8.047 1.00 0.00 C ATOM 176 O ASN A 16 7.240 -4.173 -8.235 1.00 0.00 O ATOM 177 CB ASN A 16 4.753 -3.475 -10.076 1.00 0.00 C ATOM 178 CG ASN A 16 3.464 -3.934 -10.731 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.081 -5.099 -10.624 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.788 -3.017 -11.413 1.00 0.00 N ATOM 0 H ASN A 16 3.044 -2.991 -8.363 1.00 0.00 H new ATOM 0 HA ASN A 16 4.849 -5.055 -8.623 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.798 -2.386 -10.092 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.601 -3.837 -10.657 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.913 -3.267 -11.875 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.143 -2.063 -11.475 1.00 0.00 H new ATOM 187 N GLU A 17 6.197 -2.392 -7.338 1.00 0.00 N ATOM 188 CA GLU A 17 7.406 -1.855 -6.725 1.00 0.00 C ATOM 189 C GLU A 17 8.005 -2.852 -5.737 1.00 0.00 C ATOM 190 O GLU A 17 9.114 -3.348 -5.934 1.00 0.00 O ATOM 191 CB GLU A 17 7.101 -0.535 -6.014 1.00 0.00 C ATOM 192 CG GLU A 17 6.652 0.573 -6.952 1.00 0.00 C ATOM 193 CD GLU A 17 7.562 0.721 -8.156 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.611 1.387 -8.030 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.224 0.171 -9.225 1.00 0.00 O ATOM 0 H GLU A 17 5.358 -1.836 -7.174 1.00 0.00 H new ATOM 0 HA GLU A 17 8.133 -1.673 -7.516 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.324 -0.705 -5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.991 -0.207 -5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.637 0.368 -7.291 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.621 1.516 -6.406 1.00 0.00 H new ATOM 202 N CYS A 18 7.262 -3.141 -4.674 1.00 0.00 N ATOM 203 CA CYS A 18 7.717 -4.077 -3.653 1.00 0.00 C ATOM 204 C CYS A 18 7.186 -5.481 -3.927 1.00 0.00 C ATOM 205 O CYS A 18 7.923 -6.462 -3.846 1.00 0.00 O ATOM 206 CB CYS A 18 7.268 -3.611 -2.267 1.00 0.00 C ATOM 207 SG CYS A 18 5.460 -3.512 -2.066 1.00 0.00 S ATOM 0 H CYS A 18 6.341 -2.740 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 18 8.806 -4.107 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.669 -4.294 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.699 -2.630 -2.068 1.00 0.00 H new ATOM 212 N GLY A 19 5.900 -5.568 -4.253 1.00 0.00 N ATOM 213 CA GLY A 19 5.291 -6.855 -4.535 1.00 0.00 C ATOM 214 C GLY A 19 4.133 -7.164 -3.607 1.00 0.00 C ATOM 215 O GLY A 19 3.796 -8.328 -3.388 1.00 0.00 O ATOM 0 H GLY A 19 5.269 -4.770 -4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.940 -6.869 -5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.044 -7.638 -4.444 1.00 0.00 H new ATOM 219 N LYS A 20 3.521 -6.119 -3.059 1.00 0.00 N ATOM 220 CA LYS A 20 2.394 -6.283 -2.149 1.00 0.00 C ATOM 221 C LYS A 20 1.073 -6.263 -2.910 1.00 0.00 C ATOM 222 O LYS A 20 1.051 -6.128 -4.134 1.00 0.00 O ATOM 223 CB LYS A 20 2.402 -5.178 -1.090 1.00 0.00 C ATOM 224 CG LYS A 20 3.235 -5.514 0.134 1.00 0.00 C ATOM 225 CD LYS A 20 3.159 -4.414 1.180 1.00 0.00 C ATOM 226 CE LYS A 20 3.504 -4.938 2.566 1.00 0.00 C ATOM 227 NZ LYS A 20 4.941 -5.313 2.675 1.00 0.00 N ATOM 0 H LYS A 20 3.787 -5.149 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 20 2.495 -7.250 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.783 -4.260 -1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.377 -4.978 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.887 -6.452 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.273 -5.665 -0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.844 -3.609 0.913 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.155 -3.989 1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.270 -4.177 3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.884 -5.806 2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.136 -5.665 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.159 -6.057 1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.533 -4.479 2.485 1.00 0.00 H new ATOM 241 N THR A 21 -0.029 -6.397 -2.179 1.00 0.00 N ATOM 242 CA THR A 21 -1.354 -6.393 -2.785 1.00 0.00 C ATOM 243 C THR A 21 -2.355 -5.640 -1.916 1.00 0.00 C ATOM 244 O THR A 21 -2.176 -5.524 -0.703 1.00 0.00 O ATOM 245 CB THR A 21 -1.870 -7.827 -3.016 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.812 -8.571 -1.795 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.048 -8.531 -4.085 1.00 0.00 C ATOM 0 H THR A 21 -0.030 -6.510 -1.165 1.00 0.00 H new ATOM 0 HA THR A 21 -1.260 -5.888 -3.746 1.00 0.00 H new ATOM 0 HB THR A 21 -2.904 -7.768 -3.355 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.989 -9.517 -1.980 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.430 -9.541 -4.231 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.118 -7.977 -5.021 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.006 -8.579 -3.769 1.00 0.00 H new ATOM 255 N PHE A 22 -3.409 -5.129 -2.543 1.00 0.00 N ATOM 256 CA PHE A 22 -4.439 -4.386 -1.826 1.00 0.00 C ATOM 257 C PHE A 22 -5.812 -4.620 -2.450 1.00 0.00 C ATOM 258 O PHE A 22 -5.963 -4.600 -3.671 1.00 0.00 O ATOM 259 CB PHE A 22 -4.114 -2.891 -1.828 1.00 0.00 C ATOM 260 CG PHE A 22 -2.746 -2.575 -1.293 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.630 -2.668 -2.109 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.577 -2.183 0.025 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.371 -2.378 -1.618 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.320 -1.892 0.521 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.216 -1.988 -0.302 1.00 0.00 C ATOM 0 H PHE A 22 -3.573 -5.216 -3.546 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.461 -4.745 -0.797 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.194 -2.511 -2.847 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.859 -2.364 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.745 -2.970 -3.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.438 -2.104 0.673 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.492 -2.456 -2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.202 -1.590 1.551 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.767 -1.759 0.082 1.00 0.00 H new ATOM 275 N SER A 23 -6.811 -4.842 -1.601 1.00 0.00 N ATOM 276 CA SER A 23 -8.171 -5.084 -2.068 1.00 0.00 C ATOM 277 C SER A 23 -8.638 -3.960 -2.987 1.00 0.00 C ATOM 278 O SER A 23 -9.225 -4.208 -4.039 1.00 0.00 O ATOM 279 CB SER A 23 -9.124 -5.216 -0.879 1.00 0.00 C ATOM 280 OG SER A 23 -10.474 -5.082 -1.290 1.00 0.00 O ATOM 0 H SER A 23 -6.704 -4.859 -0.587 1.00 0.00 H new ATOM 0 HA SER A 23 -8.175 -6.016 -2.633 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.981 -6.185 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.890 -4.455 -0.135 1.00 0.00 H new ATOM 0 HG SER A 23 -11.063 -5.172 -0.512 1.00 0.00 H new ATOM 286 N GLN A 24 -8.373 -2.723 -2.580 1.00 0.00 N ATOM 287 CA GLN A 24 -8.767 -1.559 -3.366 1.00 0.00 C ATOM 288 C GLN A 24 -7.549 -0.726 -3.753 1.00 0.00 C ATOM 289 O GLN A 24 -6.640 -0.525 -2.948 1.00 0.00 O ATOM 290 CB GLN A 24 -9.759 -0.699 -2.581 1.00 0.00 C ATOM 291 CG GLN A 24 -9.234 -0.245 -1.229 1.00 0.00 C ATOM 292 CD GLN A 24 -9.562 -1.222 -0.117 1.00 0.00 C ATOM 293 OE1 GLN A 24 -8.906 -2.253 0.033 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.583 -0.903 0.670 1.00 0.00 N ATOM 0 H GLN A 24 -7.887 -2.501 -1.711 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.247 -1.914 -4.278 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.016 0.178 -3.175 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.679 -1.264 -2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.153 -0.117 -1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.658 0.730 -0.988 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.100 -0.038 0.510 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.851 -1.523 1.435 1.00 0.00 H new ATOM 303 N LYS A 25 -7.538 -0.244 -4.991 1.00 0.00 N ATOM 304 CA LYS A 25 -6.433 0.568 -5.486 1.00 0.00 C ATOM 305 C LYS A 25 -6.233 1.804 -4.615 1.00 0.00 C ATOM 306 O LYS A 25 -5.103 2.181 -4.306 1.00 0.00 O ATOM 307 CB LYS A 25 -6.691 0.988 -6.935 1.00 0.00 C ATOM 308 CG LYS A 25 -5.688 1.999 -7.463 1.00 0.00 C ATOM 309 CD LYS A 25 -4.489 1.315 -8.098 1.00 0.00 C ATOM 310 CE LYS A 25 -3.682 2.282 -8.951 1.00 0.00 C ATOM 311 NZ LYS A 25 -2.778 1.568 -9.894 1.00 0.00 N ATOM 0 H LYS A 25 -8.282 -0.402 -5.670 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.525 -0.034 -5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.670 0.103 -7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.693 1.410 -7.009 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.172 2.643 -8.197 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.353 2.640 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.852 0.897 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.828 0.481 -8.713 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.361 2.923 -9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.092 2.932 -8.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.246 2.262 -10.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.114 0.975 -9.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.342 0.967 -10.528 1.00 0.00 H new ATOM 325 N SER A 26 -7.338 2.430 -4.221 1.00 0.00 N ATOM 326 CA SER A 26 -7.284 3.625 -3.388 1.00 0.00 C ATOM 327 C SER A 26 -6.153 3.525 -2.368 1.00 0.00 C ATOM 328 O SER A 26 -5.472 4.509 -2.081 1.00 0.00 O ATOM 329 CB SER A 26 -8.618 3.832 -2.668 1.00 0.00 C ATOM 330 OG SER A 26 -8.569 4.965 -1.819 1.00 0.00 O ATOM 0 H SER A 26 -8.281 2.129 -4.466 1.00 0.00 H new ATOM 0 HA SER A 26 -7.092 4.481 -4.035 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.415 3.957 -3.401 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.860 2.945 -2.082 1.00 0.00 H new ATOM 0 HG SER A 26 -9.434 5.076 -1.372 1.00 0.00 H new ATOM 336 N ILE A 27 -5.961 2.328 -1.823 1.00 0.00 N ATOM 337 CA ILE A 27 -4.914 2.098 -0.836 1.00 0.00 C ATOM 338 C ILE A 27 -3.546 1.992 -1.500 1.00 0.00 C ATOM 339 O ILE A 27 -2.615 2.720 -1.151 1.00 0.00 O ATOM 340 CB ILE A 27 -5.178 0.817 -0.023 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.538 0.900 0.674 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.068 0.597 0.994 1.00 0.00 C ATOM 343 CD1 ILE A 27 -6.965 -0.399 1.321 1.00 0.00 C ATOM 0 H ILE A 27 -6.517 1.503 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.923 2.955 -0.162 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.192 -0.033 -0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.501 1.680 1.434 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.292 1.200 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.269 -0.312 1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.114 0.498 0.476 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.025 1.447 1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.937 -0.267 1.796 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.035 -1.178 0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.231 -0.690 2.072 1.00 0.00 H new ATOM 355 N LEU A 28 -3.430 1.082 -2.461 1.00 0.00 N ATOM 356 CA LEU A 28 -2.175 0.881 -3.178 1.00 0.00 C ATOM 357 C LEU A 28 -1.577 2.215 -3.613 1.00 0.00 C ATOM 358 O LEU A 28 -0.411 2.502 -3.341 1.00 0.00 O ATOM 359 CB LEU A 28 -2.400 -0.012 -4.399 1.00 0.00 C ATOM 360 CG LEU A 28 -1.242 -0.093 -5.394 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.089 -0.893 -4.807 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.707 -0.708 -6.706 1.00 0.00 C ATOM 0 H LEU A 28 -4.190 0.471 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.473 0.392 -2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.624 -1.020 -4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.283 0.346 -4.928 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.890 0.919 -5.595 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.726 -0.940 -5.529 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.262 -0.410 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.428 -1.903 -4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.869 -0.757 -7.402 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.086 -1.713 -6.522 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.499 -0.094 -7.135 1.00 0.00 H new ATOM 374 N SER A 29 -2.384 3.028 -4.287 1.00 0.00 N ATOM 375 CA SER A 29 -1.934 4.332 -4.761 1.00 0.00 C ATOM 376 C SER A 29 -1.041 5.007 -3.725 1.00 0.00 C ATOM 377 O SER A 29 0.103 5.361 -4.011 1.00 0.00 O ATOM 378 CB SER A 29 -3.134 5.226 -5.077 1.00 0.00 C ATOM 379 OG SER A 29 -2.738 6.374 -5.806 1.00 0.00 O ATOM 0 H SER A 29 -3.353 2.807 -4.517 1.00 0.00 H new ATOM 0 HA SER A 29 -1.354 4.180 -5.672 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.869 4.663 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.619 5.530 -4.149 1.00 0.00 H new ATOM 0 HG SER A 29 -3.524 6.928 -5.997 1.00 0.00 H new ATOM 385 N ALA A 30 -1.572 5.184 -2.520 1.00 0.00 N ATOM 386 CA ALA A 30 -0.824 5.815 -1.440 1.00 0.00 C ATOM 387 C ALA A 30 0.406 4.993 -1.071 1.00 0.00 C ATOM 388 O ALA A 30 1.505 5.531 -0.930 1.00 0.00 O ATOM 389 CB ALA A 30 -1.716 6.009 -0.223 1.00 0.00 C ATOM 0 H ALA A 30 -2.518 4.899 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.486 6.791 -1.788 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.144 6.481 0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.561 6.644 -0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.083 5.041 0.117 1.00 0.00 H new ATOM 395 N HIS A 31 0.214 3.687 -0.914 1.00 0.00 N ATOM 396 CA HIS A 31 1.309 2.790 -0.561 1.00 0.00 C ATOM 397 C HIS A 31 2.428 2.866 -1.595 1.00 0.00 C ATOM 398 O HIS A 31 3.568 2.493 -1.318 1.00 0.00 O ATOM 399 CB HIS A 31 0.802 1.353 -0.445 1.00 0.00 C ATOM 400 CG HIS A 31 1.898 0.334 -0.388 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.501 -0.058 0.789 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.499 -0.377 -1.371 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.426 -0.964 0.527 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.445 -1.176 -0.777 1.00 0.00 N ATOM 0 H HIS A 31 -0.689 3.226 -1.026 1.00 0.00 H new ATOM 0 HA HIS A 31 1.708 3.105 0.403 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.188 1.264 0.451 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.157 1.134 -1.296 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.269 0.296 1.717 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.276 -0.325 -2.426 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.059 -1.449 1.255 1.00 0.00 H new ATOM 412 N GLN A 32 2.094 3.349 -2.788 1.00 0.00 N ATOM 413 CA GLN A 32 3.071 3.471 -3.863 1.00 0.00 C ATOM 414 C GLN A 32 3.829 4.791 -3.763 1.00 0.00 C ATOM 415 O GLN A 32 4.995 4.879 -4.147 1.00 0.00 O ATOM 416 CB GLN A 32 2.379 3.368 -5.223 1.00 0.00 C ATOM 417 CG GLN A 32 2.041 1.942 -5.628 1.00 0.00 C ATOM 418 CD GLN A 32 1.887 1.782 -7.127 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.641 1.045 -7.765 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.908 2.472 -7.699 1.00 0.00 N ATOM 0 H GLN A 32 1.155 3.662 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 32 3.786 2.654 -3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.462 3.957 -5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.023 3.810 -5.983 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.825 1.272 -5.274 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.116 1.638 -5.137 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.307 3.070 -7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.756 2.404 -8.705 1.00 0.00 H new ATOM 429 N ARG A 33 3.158 5.815 -3.246 1.00 0.00 N ATOM 430 CA ARG A 33 3.767 7.131 -3.097 1.00 0.00 C ATOM 431 C ARG A 33 5.141 7.023 -2.442 1.00 0.00 C ATOM 432 O ARG A 33 6.117 7.604 -2.920 1.00 0.00 O ATOM 433 CB ARG A 33 2.864 8.044 -2.266 1.00 0.00 C ATOM 434 CG ARG A 33 1.501 8.286 -2.892 1.00 0.00 C ATOM 435 CD ARG A 33 1.566 9.353 -3.973 1.00 0.00 C ATOM 436 NE ARG A 33 1.688 10.695 -3.411 1.00 0.00 N ATOM 437 CZ ARG A 33 0.653 11.410 -2.983 1.00 0.00 C ATOM 438 NH1 ARG A 33 -0.574 10.913 -3.052 1.00 0.00 N ATOM 439 NH2 ARG A 33 0.845 12.624 -2.484 1.00 0.00 N ATOM 0 H ARG A 33 2.192 5.758 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 33 3.890 7.561 -4.091 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.728 7.604 -1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.364 9.002 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.125 7.356 -3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.794 8.591 -2.120 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.415 9.155 -4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.669 9.299 -4.590 1.00 0.00 H new ATOM 0 HE ARG A 33 2.619 11.106 -3.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.725 9.980 -3.434 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.367 11.464 -2.723 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.788 13.009 -2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.050 13.172 -2.156 1.00 0.00 H new ATOM 453 N THR A 34 5.211 6.276 -1.345 1.00 0.00 N ATOM 454 CA THR A 34 6.464 6.092 -0.623 1.00 0.00 C ATOM 455 C THR A 34 7.479 5.331 -1.468 1.00 0.00 C ATOM 456 O THR A 34 8.680 5.375 -1.202 1.00 0.00 O ATOM 457 CB THR A 34 6.244 5.336 0.701 1.00 0.00 C ATOM 458 OG1 THR A 34 7.464 5.294 1.449 1.00 0.00 O ATOM 459 CG2 THR A 34 5.754 3.919 0.439 1.00 0.00 C ATOM 0 H THR A 34 4.414 5.788 -0.937 1.00 0.00 H new ATOM 0 HA THR A 34 6.852 7.087 -0.404 1.00 0.00 H new ATOM 0 HB THR A 34 5.484 5.866 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.316 4.813 2.290 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.606 3.404 1.388 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.811 3.955 -0.106 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.495 3.382 -0.153 1.00 0.00 H new ATOM 467 N HIS A 35 6.989 4.634 -2.488 1.00 0.00 N ATOM 468 CA HIS A 35 7.854 3.863 -3.373 1.00 0.00 C ATOM 469 C HIS A 35 8.371 4.730 -4.517 1.00 0.00 C ATOM 470 O HIS A 35 8.274 4.357 -5.687 1.00 0.00 O ATOM 471 CB HIS A 35 7.102 2.656 -3.933 1.00 0.00 C ATOM 472 CG HIS A 35 6.903 1.558 -2.934 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.946 0.941 -2.276 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.773 0.968 -2.480 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.466 0.018 -1.461 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.149 0.015 -1.566 1.00 0.00 N ATOM 0 H HIS A 35 5.997 4.587 -2.722 1.00 0.00 H new ATOM 0 HA HIS A 35 8.706 3.512 -2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.129 2.983 -4.300 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.650 2.262 -4.789 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.934 1.162 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.763 1.203 -2.781 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.050 -0.624 -0.819 1.00 0.00 H new ATOM 484 N THR A 36 8.921 5.891 -4.173 1.00 0.00 N ATOM 485 CA THR A 36 9.451 6.812 -5.170 1.00 0.00 C ATOM 486 C THR A 36 10.856 7.273 -4.801 1.00 0.00 C ATOM 487 O THR A 36 11.740 7.347 -5.654 1.00 0.00 O ATOM 488 CB THR A 36 8.544 8.046 -5.333 1.00 0.00 C ATOM 489 OG1 THR A 36 8.300 8.646 -4.056 1.00 0.00 O ATOM 490 CG2 THR A 36 7.222 7.665 -5.981 1.00 0.00 C ATOM 0 H THR A 36 9.011 6.215 -3.210 1.00 0.00 H new ATOM 0 HA THR A 36 9.486 6.269 -6.115 1.00 0.00 H new ATOM 0 HB THR A 36 9.053 8.761 -5.979 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.399 8.411 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.599 8.553 -6.085 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.410 7.236 -6.965 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.709 6.933 -5.358 1.00 0.00 H new ATOM 498 N GLY A 37 11.057 7.581 -3.523 1.00 0.00 N ATOM 499 CA GLY A 37 12.358 8.030 -3.064 1.00 0.00 C ATOM 500 C GLY A 37 13.176 6.909 -2.453 1.00 0.00 C ATOM 501 O GLY A 37 13.740 7.064 -1.370 1.00 0.00 O ATOM 0 H GLY A 37 10.342 7.527 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.906 8.461 -3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.226 8.823 -2.327 1.00 0.00 H new ATOM 505 N GLU A 38 13.238 5.778 -3.147 1.00 0.00 N ATOM 506 CA GLU A 38 13.991 4.626 -2.664 1.00 0.00 C ATOM 507 C GLU A 38 14.979 4.140 -3.721 1.00 0.00 C ATOM 508 O GLU A 38 14.980 4.620 -4.855 1.00 0.00 O ATOM 509 CB GLU A 38 13.040 3.492 -2.279 1.00 0.00 C ATOM 510 CG GLU A 38 12.419 3.659 -0.903 1.00 0.00 C ATOM 511 CD GLU A 38 11.236 2.736 -0.680 1.00 0.00 C ATOM 512 OE1 GLU A 38 11.444 1.505 -0.642 1.00 0.00 O ATOM 513 OE2 GLU A 38 10.103 3.244 -0.545 1.00 0.00 O ATOM 0 H GLU A 38 12.776 5.634 -4.045 1.00 0.00 H new ATOM 0 HA GLU A 38 14.552 4.935 -1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.245 3.428 -3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.583 2.547 -2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.175 3.465 -0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.097 4.693 -0.777 1.00 0.00 H new ATOM 520 N LYS A 39 15.820 3.184 -3.341 1.00 0.00 N ATOM 521 CA LYS A 39 16.813 2.631 -4.253 1.00 0.00 C ATOM 522 C LYS A 39 16.590 1.136 -4.459 1.00 0.00 C ATOM 523 O LYS A 39 16.202 0.410 -3.544 1.00 0.00 O ATOM 524 CB LYS A 39 18.224 2.876 -3.714 1.00 0.00 C ATOM 525 CG LYS A 39 18.603 4.346 -3.649 1.00 0.00 C ATOM 526 CD LYS A 39 17.968 5.033 -2.452 1.00 0.00 C ATOM 527 CE LYS A 39 18.406 6.486 -2.347 1.00 0.00 C ATOM 528 NZ LYS A 39 18.203 7.028 -0.975 1.00 0.00 N ATOM 0 H LYS A 39 15.833 2.776 -2.406 1.00 0.00 H new ATOM 0 HA LYS A 39 16.705 3.133 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.303 2.445 -2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.941 2.352 -4.346 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.687 4.441 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.288 4.845 -4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.882 4.984 -2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.241 4.503 -1.540 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.458 6.569 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.844 7.087 -3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.513 8.020 -0.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.195 6.973 -0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.759 6.470 -0.296 1.00 0.00 H new ATOM 542 N PRO A 40 16.840 0.663 -5.689 1.00 0.00 N ATOM 543 CA PRO A 40 16.675 -0.750 -6.043 1.00 0.00 C ATOM 544 C PRO A 40 17.722 -1.639 -5.382 1.00 0.00 C ATOM 545 O PRO A 40 18.868 -1.700 -5.826 1.00 0.00 O ATOM 546 CB PRO A 40 16.851 -0.757 -7.564 1.00 0.00 C ATOM 547 CG PRO A 40 17.688 0.441 -7.855 1.00 0.00 C ATOM 548 CD PRO A 40 17.305 1.472 -6.829 1.00 0.00 C ATOM 0 HA PRO A 40 15.715 -1.145 -5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.338 -1.672 -7.902 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.889 -0.701 -8.074 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.749 0.201 -7.790 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.506 0.809 -8.865 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.152 2.101 -6.556 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.522 2.134 -7.198 1.00 0.00 H new ATOM 556 N SER A 41 17.320 -2.328 -4.318 1.00 0.00 N ATOM 557 CA SER A 41 18.225 -3.212 -3.593 1.00 0.00 C ATOM 558 C SER A 41 18.053 -4.658 -4.049 1.00 0.00 C ATOM 559 O SER A 41 17.189 -5.379 -3.551 1.00 0.00 O ATOM 560 CB SER A 41 17.977 -3.107 -2.087 1.00 0.00 C ATOM 561 OG SER A 41 18.019 -1.758 -1.657 1.00 0.00 O ATOM 0 H SER A 41 16.374 -2.291 -3.939 1.00 0.00 H new ATOM 0 HA SER A 41 19.247 -2.901 -3.808 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.006 -3.540 -1.844 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.728 -3.687 -1.550 1.00 0.00 H new ATOM 0 HG SER A 41 17.856 -1.717 -0.692 1.00 0.00 H new ATOM 567 N GLY A 42 18.882 -5.075 -5.001 1.00 0.00 N ATOM 568 CA GLY A 42 18.806 -6.432 -5.509 1.00 0.00 C ATOM 569 C GLY A 42 20.011 -6.805 -6.350 1.00 0.00 C ATOM 570 O GLY A 42 19.987 -6.725 -7.578 1.00 0.00 O ATOM 0 H GLY A 42 19.605 -4.497 -5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.722 -7.126 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.901 -6.543 -6.107 1.00 0.00 H new ATOM 574 N PRO A 43 21.097 -7.222 -5.682 1.00 0.00 N ATOM 575 CA PRO A 43 22.338 -7.616 -6.356 1.00 0.00 C ATOM 576 C PRO A 43 22.189 -8.923 -7.127 1.00 0.00 C ATOM 577 O PRO A 43 21.497 -9.840 -6.685 1.00 0.00 O ATOM 578 CB PRO A 43 23.330 -7.785 -5.202 1.00 0.00 C ATOM 579 CG PRO A 43 22.483 -8.095 -4.017 1.00 0.00 C ATOM 580 CD PRO A 43 21.197 -7.342 -4.218 1.00 0.00 C ATOM 0 HA PRO A 43 22.649 -6.882 -7.099 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.038 -8.589 -5.403 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.913 -6.878 -5.045 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.299 -9.167 -3.938 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.975 -7.787 -3.094 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.347 -7.881 -3.800 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.224 -6.365 -3.736 1.00 0.00 H new ATOM 588 N SER A 44 22.844 -9.001 -8.281 1.00 0.00 N ATOM 589 CA SER A 44 22.782 -10.196 -9.115 1.00 0.00 C ATOM 590 C SER A 44 24.089 -10.979 -9.040 1.00 0.00 C ATOM 591 O SER A 44 24.607 -11.443 -10.056 1.00 0.00 O ATOM 592 CB SER A 44 22.485 -9.815 -10.567 1.00 0.00 C ATOM 593 OG SER A 44 22.089 -10.948 -11.321 1.00 0.00 O ATOM 0 H SER A 44 23.423 -8.252 -8.660 1.00 0.00 H new ATOM 0 HA SER A 44 21.977 -10.829 -8.741 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.697 -9.062 -10.595 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.371 -9.366 -11.017 1.00 0.00 H new ATOM 0 HG SER A 44 22.798 -11.624 -11.293 1.00 0.00 H new ATOM 599 N SER A 45 24.616 -11.123 -7.829 1.00 0.00 N ATOM 600 CA SER A 45 25.865 -11.847 -7.620 1.00 0.00 C ATOM 601 C SER A 45 25.843 -12.596 -6.291 1.00 0.00 C ATOM 602 O SER A 45 25.347 -12.086 -5.287 1.00 0.00 O ATOM 603 CB SER A 45 27.051 -10.882 -7.655 1.00 0.00 C ATOM 604 OG SER A 45 28.279 -11.585 -7.716 1.00 0.00 O ATOM 0 H SER A 45 24.198 -10.748 -6.977 1.00 0.00 H new ATOM 0 HA SER A 45 25.974 -12.574 -8.425 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.962 -10.223 -8.519 1.00 0.00 H new ATOM 0 HB3 SER A 45 27.035 -10.249 -6.768 1.00 0.00 H new ATOM 0 HG SER A 45 29.021 -10.946 -7.739 1.00 0.00 H new ATOM 610 N GLY A 46 26.384 -13.810 -6.294 1.00 0.00 N ATOM 611 CA GLY A 46 26.416 -14.611 -5.084 1.00 0.00 C ATOM 612 C GLY A 46 26.661 -16.080 -5.366 1.00 0.00 C ATOM 613 O GLY A 46 27.054 -16.418 -6.482 1.00 0.00 O ATOM 0 H GLY A 46 26.801 -14.253 -7.113 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.198 -14.236 -4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.471 -14.499 -4.553 1.00 0.00 H new TER 617 GLY A 46 HETATM 618 ZN ZN A 181 4.935 -1.349 -2.156 1.00 0.00 ZN