USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0914 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 1:sc= 1.06 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0121 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 14 LYS NZ :NH3+ -177:sc= 0.694 (180deg=0.689) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 3.12 (180deg=2.77) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.9 X(o=-1.9,f=-1.4) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : 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 2.205 -13.993 22.046 1.00 0.00 N ATOM 2 CA GLY A 1 2.926 -14.741 21.034 1.00 0.00 C ATOM 3 C GLY A 1 3.910 -13.880 20.268 1.00 0.00 C ATOM 4 O GLY A 1 4.018 -12.679 20.515 1.00 0.00 O ATOM 0 H1 GLY A 1 2.446 -14.362 22.988 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.470 -12.989 21.990 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.182 -14.091 21.887 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.460 -15.565 21.507 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.214 -15.182 20.336 1.00 0.00 H new ATOM 8 N SER A 2 4.632 -14.495 19.336 1.00 0.00 N ATOM 9 CA SER A 2 5.616 -13.777 18.534 1.00 0.00 C ATOM 10 C SER A 2 5.443 -14.092 17.052 1.00 0.00 C ATOM 11 O SER A 2 5.712 -15.208 16.607 1.00 0.00 O ATOM 12 CB SER A 2 7.033 -14.141 18.983 1.00 0.00 C ATOM 13 OG SER A 2 7.942 -13.090 18.706 1.00 0.00 O ATOM 0 H SER A 2 4.554 -15.488 19.118 1.00 0.00 H new ATOM 0 HA SER A 2 5.459 -12.708 18.681 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.035 -14.356 20.052 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.357 -15.049 18.475 1.00 0.00 H new ATOM 0 HG SER A 2 8.840 -13.347 19.004 1.00 0.00 H new ATOM 19 N SER A 3 4.993 -13.099 16.291 1.00 0.00 N ATOM 20 CA SER A 3 4.780 -13.269 14.859 1.00 0.00 C ATOM 21 C SER A 3 4.703 -11.917 14.156 1.00 0.00 C ATOM 22 O SER A 3 4.630 -10.872 14.802 1.00 0.00 O ATOM 23 CB SER A 3 3.498 -14.063 14.603 1.00 0.00 C ATOM 24 OG SER A 3 3.680 -15.437 14.901 1.00 0.00 O ATOM 0 H SER A 3 4.769 -12.168 16.643 1.00 0.00 H new ATOM 0 HA SER A 3 5.628 -13.821 14.454 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.689 -13.660 15.212 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.199 -13.950 13.561 1.00 0.00 H new ATOM 0 HG SER A 3 4.595 -15.584 15.218 1.00 0.00 H new ATOM 30 N GLY A 4 4.718 -11.945 12.827 1.00 0.00 N ATOM 31 CA GLY A 4 4.650 -10.717 12.058 1.00 0.00 C ATOM 32 C GLY A 4 4.744 -10.962 10.565 1.00 0.00 C ATOM 33 O GLY A 4 4.497 -12.072 10.094 1.00 0.00 O ATOM 0 H GLY A 4 4.776 -12.797 12.269 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.714 -10.204 12.281 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.458 -10.054 12.366 1.00 0.00 H new ATOM 37 N SER A 5 5.102 -9.922 9.818 1.00 0.00 N ATOM 38 CA SER A 5 5.223 -10.028 8.369 1.00 0.00 C ATOM 39 C SER A 5 6.663 -9.787 7.925 1.00 0.00 C ATOM 40 O SER A 5 7.448 -9.163 8.638 1.00 0.00 O ATOM 41 CB SER A 5 4.292 -9.026 7.683 1.00 0.00 C ATOM 42 OG SER A 5 4.376 -9.134 6.273 1.00 0.00 O ATOM 0 H SER A 5 5.313 -8.997 10.192 1.00 0.00 H new ATOM 0 HA SER A 5 4.935 -11.038 8.078 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.265 -9.201 8.004 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.554 -8.013 7.989 1.00 0.00 H new ATOM 0 HG SER A 5 3.770 -8.484 5.859 1.00 0.00 H new ATOM 48 N SER A 6 7.002 -10.288 6.741 1.00 0.00 N ATOM 49 CA SER A 6 8.348 -10.131 6.202 1.00 0.00 C ATOM 50 C SER A 6 8.309 -9.943 4.689 1.00 0.00 C ATOM 51 O SER A 6 7.402 -10.430 4.015 1.00 0.00 O ATOM 52 CB SER A 6 9.206 -11.348 6.554 1.00 0.00 C ATOM 53 OG SER A 6 8.598 -12.547 6.105 1.00 0.00 O ATOM 0 H SER A 6 6.363 -10.806 6.137 1.00 0.00 H new ATOM 0 HA SER A 6 8.790 -9.241 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.192 -11.245 6.101 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.354 -11.393 7.633 1.00 0.00 H new ATOM 0 HG SER A 6 9.166 -13.310 6.340 1.00 0.00 H new ATOM 59 N GLY A 7 9.301 -9.232 4.161 1.00 0.00 N ATOM 60 CA GLY A 7 9.362 -8.991 2.731 1.00 0.00 C ATOM 61 C GLY A 7 10.735 -9.273 2.154 1.00 0.00 C ATOM 62 O GLY A 7 11.628 -9.743 2.859 1.00 0.00 O ATOM 0 H GLY A 7 10.063 -8.819 4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.624 -9.617 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.092 -7.955 2.528 1.00 0.00 H new ATOM 66 N SER A 8 10.904 -8.988 0.867 1.00 0.00 N ATOM 67 CA SER A 8 12.176 -9.220 0.193 1.00 0.00 C ATOM 68 C SER A 8 12.594 -7.995 -0.615 1.00 0.00 C ATOM 69 O SER A 8 11.999 -7.686 -1.647 1.00 0.00 O ATOM 70 CB SER A 8 12.077 -10.440 -0.723 1.00 0.00 C ATOM 71 OG SER A 8 13.273 -10.622 -1.462 1.00 0.00 O ATOM 0 H SER A 8 10.176 -8.596 0.270 1.00 0.00 H new ATOM 0 HA SER A 8 12.933 -9.407 0.954 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.875 -11.330 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.238 -10.317 -1.408 1.00 0.00 H new ATOM 0 HG SER A 8 13.185 -11.409 -2.039 1.00 0.00 H new ATOM 77 N GLY A 9 13.622 -7.300 -0.137 1.00 0.00 N ATOM 78 CA GLY A 9 14.102 -6.117 -0.827 1.00 0.00 C ATOM 79 C GLY A 9 14.448 -4.991 0.127 1.00 0.00 C ATOM 80 O GLY A 9 13.565 -4.412 0.759 1.00 0.00 O ATOM 0 H GLY A 9 14.131 -7.535 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.983 -6.375 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.341 -5.775 -1.528 1.00 0.00 H new ATOM 84 N GLU A 10 15.736 -4.680 0.232 1.00 0.00 N ATOM 85 CA GLU A 10 16.195 -3.617 1.118 1.00 0.00 C ATOM 86 C GLU A 10 16.177 -2.268 0.405 1.00 0.00 C ATOM 87 O GLU A 10 17.220 -1.753 0.003 1.00 0.00 O ATOM 88 CB GLU A 10 17.607 -3.919 1.625 1.00 0.00 C ATOM 89 CG GLU A 10 17.654 -5.009 2.683 1.00 0.00 C ATOM 90 CD GLU A 10 19.049 -5.565 2.886 1.00 0.00 C ATOM 91 OE1 GLU A 10 19.936 -4.802 3.322 1.00 0.00 O ATOM 92 OE2 GLU A 10 19.255 -6.766 2.608 1.00 0.00 O ATOM 0 H GLU A 10 16.480 -5.149 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 10 15.514 -3.569 1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 10 18.231 -4.216 0.782 1.00 0.00 H new ATOM 0 HB3 GLU A 10 18.039 -3.007 2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 10 17.285 -4.609 3.628 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.983 -5.818 2.396 1.00 0.00 H new ATOM 99 N ARG A 11 14.984 -1.703 0.250 1.00 0.00 N ATOM 100 CA ARG A 11 14.828 -0.416 -0.416 1.00 0.00 C ATOM 101 C ARG A 11 15.249 0.727 0.504 1.00 0.00 C ATOM 102 O ARG A 11 15.238 0.606 1.729 1.00 0.00 O ATOM 103 CB ARG A 11 13.378 -0.219 -0.861 1.00 0.00 C ATOM 104 CG ARG A 11 12.994 -1.054 -2.071 1.00 0.00 C ATOM 105 CD ARG A 11 13.653 -0.533 -3.339 1.00 0.00 C ATOM 106 NE ARG A 11 13.421 -1.416 -4.479 1.00 0.00 N ATOM 107 CZ ARG A 11 13.859 -1.162 -5.707 1.00 0.00 C ATOM 108 NH1 ARG A 11 14.550 -0.056 -5.952 1.00 0.00 N ATOM 109 NH2 ARG A 11 13.608 -2.014 -6.692 1.00 0.00 N ATOM 0 H ARG A 11 14.111 -2.117 0.577 1.00 0.00 H new ATOM 0 HA ARG A 11 15.474 -0.410 -1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.715 -0.469 -0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.217 0.834 -1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.287 -2.091 -1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.911 -1.044 -2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.267 0.461 -3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.725 -0.429 -3.174 1.00 0.00 H new ATOM 0 HE ARG A 11 12.894 -2.275 -4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.746 0.601 -5.197 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.885 0.137 -6.896 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.078 -2.866 -6.507 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.945 -1.818 -7.634 1.00 0.00 H new ATOM 123 N PRO A 12 15.629 1.863 -0.099 1.00 0.00 N ATOM 124 CA PRO A 12 16.060 3.049 0.646 1.00 0.00 C ATOM 125 C PRO A 12 14.909 3.715 1.393 1.00 0.00 C ATOM 126 O PRO A 12 15.119 4.399 2.395 1.00 0.00 O ATOM 127 CB PRO A 12 16.598 3.978 -0.445 1.00 0.00 C ATOM 128 CG PRO A 12 15.885 3.559 -1.684 1.00 0.00 C ATOM 129 CD PRO A 12 15.666 2.077 -1.556 1.00 0.00 C ATOM 0 HA PRO A 12 16.793 2.803 1.415 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.400 5.023 -0.208 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.678 3.876 -0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.936 4.086 -1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.475 3.791 -2.571 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.736 1.765 -2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.470 1.510 -2.025 1.00 0.00 H new ATOM 137 N PHE A 13 13.693 3.511 0.898 1.00 0.00 N ATOM 138 CA PHE A 13 12.508 4.092 1.518 1.00 0.00 C ATOM 139 C PHE A 13 11.475 3.014 1.834 1.00 0.00 C ATOM 140 O PHE A 13 11.608 1.866 1.409 1.00 0.00 O ATOM 141 CB PHE A 13 11.893 5.150 0.600 1.00 0.00 C ATOM 142 CG PHE A 13 12.688 6.423 0.537 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.901 6.466 -0.132 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.222 7.577 1.146 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.634 7.636 -0.192 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.951 8.750 1.089 1.00 0.00 C ATOM 147 CZ PHE A 13 14.159 8.779 0.420 1.00 0.00 C ATOM 0 H PHE A 13 13.502 2.948 0.069 1.00 0.00 H new ATOM 0 HA PHE A 13 12.812 4.564 2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.801 4.738 -0.405 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.884 5.377 0.945 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.278 5.575 -0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.278 7.560 1.671 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.578 7.656 -0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.576 9.643 1.567 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.731 9.694 0.376 1.00 0.00 H new ATOM 157 N LYS A 14 10.444 3.392 2.583 1.00 0.00 N ATOM 158 CA LYS A 14 9.387 2.460 2.956 1.00 0.00 C ATOM 159 C LYS A 14 8.094 3.204 3.275 1.00 0.00 C ATOM 160 O LYS A 14 8.118 4.366 3.681 1.00 0.00 O ATOM 161 CB LYS A 14 9.818 1.625 4.163 1.00 0.00 C ATOM 162 CG LYS A 14 8.864 0.488 4.489 1.00 0.00 C ATOM 163 CD LYS A 14 8.971 0.070 5.945 1.00 0.00 C ATOM 164 CE LYS A 14 7.871 -0.909 6.326 1.00 0.00 C ATOM 165 NZ LYS A 14 6.651 -0.209 6.815 1.00 0.00 N ATOM 0 H LYS A 14 10.318 4.338 2.944 1.00 0.00 H new ATOM 0 HA LYS A 14 9.205 1.797 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.809 1.213 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.904 2.276 5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.841 0.797 4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.082 -0.366 3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.944 -0.387 6.123 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.912 0.952 6.583 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.616 -1.523 5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.237 -1.584 7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.944 -0.911 7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.899 0.397 7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.257 0.377 6.051 1.00 0.00 H new ATOM 179 N CYS A 15 6.966 2.527 3.089 1.00 0.00 N ATOM 180 CA CYS A 15 5.663 3.122 3.357 1.00 0.00 C ATOM 181 C CYS A 15 5.188 2.781 4.767 1.00 0.00 C ATOM 182 O CYS A 15 5.127 1.612 5.146 1.00 0.00 O ATOM 183 CB CYS A 15 4.636 2.639 2.331 1.00 0.00 C ATOM 184 SG CYS A 15 2.923 3.132 2.704 1.00 0.00 S ATOM 0 H CYS A 15 6.928 1.565 2.753 1.00 0.00 H new ATOM 0 HA CYS A 15 5.764 4.204 3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.909 3.027 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.684 1.552 2.269 1.00 0.00 H new ATOM 189 N ASN A 16 4.854 3.810 5.539 1.00 0.00 N ATOM 190 CA ASN A 16 4.386 3.620 6.906 1.00 0.00 C ATOM 191 C ASN A 16 2.890 3.320 6.933 1.00 0.00 C ATOM 192 O ASN A 16 2.204 3.623 7.908 1.00 0.00 O ATOM 193 CB ASN A 16 4.683 4.863 7.747 1.00 0.00 C ATOM 194 CG ASN A 16 6.038 4.793 8.424 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.238 4.018 9.359 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.977 5.606 7.953 1.00 0.00 N ATOM 0 H ASN A 16 4.899 4.784 5.240 1.00 0.00 H new ATOM 0 HA ASN A 16 4.917 2.768 7.329 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.643 5.747 7.110 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.907 4.980 8.504 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.909 5.604 8.368 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.766 6.232 7.176 1.00 0.00 H new ATOM 203 N GLU A 17 2.393 2.723 5.854 1.00 0.00 N ATOM 204 CA GLU A 17 0.978 2.382 5.754 1.00 0.00 C ATOM 205 C GLU A 17 0.793 0.882 5.547 1.00 0.00 C ATOM 206 O GLU A 17 0.145 0.208 6.349 1.00 0.00 O ATOM 207 CB GLU A 17 0.326 3.151 4.603 1.00 0.00 C ATOM 208 CG GLU A 17 0.796 4.592 4.490 1.00 0.00 C ATOM 209 CD GLU A 17 0.017 5.532 5.389 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.189 5.731 5.135 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.613 6.068 6.346 1.00 0.00 O ATOM 0 H GLU A 17 2.948 2.466 5.038 1.00 0.00 H new ATOM 0 HA GLU A 17 0.495 2.664 6.690 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.537 2.634 3.667 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.756 3.140 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.855 4.646 4.744 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.700 4.922 3.455 1.00 0.00 H new ATOM 218 N CYS A 18 1.366 0.365 4.465 1.00 0.00 N ATOM 219 CA CYS A 18 1.264 -1.055 4.150 1.00 0.00 C ATOM 220 C CYS A 18 2.615 -1.747 4.314 1.00 0.00 C ATOM 221 O CYS A 18 2.704 -2.829 4.893 1.00 0.00 O ATOM 222 CB CYS A 18 0.751 -1.247 2.722 1.00 0.00 C ATOM 223 SG CYS A 18 1.812 -0.499 1.444 1.00 0.00 S ATOM 0 H CYS A 18 1.906 0.908 3.792 1.00 0.00 H new ATOM 0 HA CYS A 18 0.557 -1.506 4.846 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.657 -2.314 2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.248 -0.819 2.646 1.00 0.00 H new ATOM 228 N GLY A 19 3.665 -1.112 3.801 1.00 0.00 N ATOM 229 CA GLY A 19 4.996 -1.681 3.901 1.00 0.00 C ATOM 230 C GLY A 19 5.700 -1.747 2.560 1.00 0.00 C ATOM 231 O GLY A 19 6.610 -2.554 2.367 1.00 0.00 O ATOM 0 H GLY A 19 3.617 -0.215 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.592 -1.085 4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.928 -2.684 4.322 1.00 0.00 H new ATOM 235 N LYS A 20 5.278 -0.899 1.629 1.00 0.00 N ATOM 236 CA LYS A 20 5.872 -0.864 0.298 1.00 0.00 C ATOM 237 C LYS A 20 7.084 0.062 0.267 1.00 0.00 C ATOM 238 O LYS A 20 7.010 1.212 0.700 1.00 0.00 O ATOM 239 CB LYS A 20 4.839 -0.403 -0.733 1.00 0.00 C ATOM 240 CG LYS A 20 5.062 -0.984 -2.119 1.00 0.00 C ATOM 241 CD LYS A 20 6.499 -0.799 -2.577 1.00 0.00 C ATOM 242 CE LYS A 20 6.618 -0.894 -4.090 1.00 0.00 C ATOM 243 NZ LYS A 20 7.741 -0.065 -4.611 1.00 0.00 N ATOM 0 H LYS A 20 4.525 -0.225 1.772 1.00 0.00 H new ATOM 0 HA LYS A 20 6.200 -1.873 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.844 -0.682 -0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.862 0.685 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.815 -2.046 -2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.388 -0.504 -2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.867 0.171 -2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.130 -1.557 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.770 -1.934 -4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.684 -0.570 -4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.898 -0.285 -5.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.505 0.943 -4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.606 -0.274 -4.072 1.00 0.00 H new ATOM 257 N GLY A 21 8.199 -0.446 -0.248 1.00 0.00 N ATOM 258 CA GLY A 21 9.410 0.350 -0.326 1.00 0.00 C ATOM 259 C GLY A 21 9.833 0.623 -1.756 1.00 0.00 C ATOM 260 O GLY A 21 9.728 -0.249 -2.619 1.00 0.00 O ATOM 0 H GLY A 21 8.286 -1.395 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.253 1.297 0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.215 -0.167 0.195 1.00 0.00 H new ATOM 264 N PHE A 22 10.311 1.837 -2.009 1.00 0.00 N ATOM 265 CA PHE A 22 10.749 2.223 -3.345 1.00 0.00 C ATOM 266 C PHE A 22 12.203 2.686 -3.328 1.00 0.00 C ATOM 267 O PHE A 22 12.808 2.830 -2.267 1.00 0.00 O ATOM 268 CB PHE A 22 9.855 3.335 -3.896 1.00 0.00 C ATOM 269 CG PHE A 22 8.396 2.976 -3.918 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.703 2.767 -2.737 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.719 2.848 -5.120 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.361 2.436 -2.755 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.377 2.517 -5.144 1.00 0.00 C ATOM 274 CZ PHE A 22 5.697 2.311 -3.960 1.00 0.00 C ATOM 0 H PHE A 22 10.405 2.570 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 22 10.672 1.349 -3.992 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.991 4.232 -3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.176 3.580 -4.908 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.217 2.864 -1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.246 3.009 -6.049 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.832 2.275 -1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.861 2.420 -6.088 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.648 2.053 -3.976 1.00 0.00 H new ATOM 284 N GLY A 23 12.758 2.916 -4.514 1.00 0.00 N ATOM 285 CA GLY A 23 14.137 3.359 -4.615 1.00 0.00 C ATOM 286 C GLY A 23 14.272 4.865 -4.499 1.00 0.00 C ATOM 287 O GLY A 23 15.138 5.363 -3.780 1.00 0.00 O ATOM 0 H GLY A 23 12.278 2.804 -5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.727 2.883 -3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.551 3.032 -5.569 1.00 0.00 H new ATOM 291 N ARG A 24 13.415 5.590 -5.209 1.00 0.00 N ATOM 292 CA ARG A 24 13.444 7.048 -5.185 1.00 0.00 C ATOM 293 C ARG A 24 12.365 7.598 -4.258 1.00 0.00 C ATOM 294 O ARG A 24 11.302 6.997 -4.100 1.00 0.00 O ATOM 295 CB ARG A 24 13.253 7.607 -6.596 1.00 0.00 C ATOM 296 CG ARG A 24 14.402 7.289 -7.538 1.00 0.00 C ATOM 297 CD ARG A 24 14.063 7.655 -8.975 1.00 0.00 C ATOM 298 NE ARG A 24 15.120 7.265 -9.904 1.00 0.00 N ATOM 299 CZ ARG A 24 15.278 6.028 -10.360 1.00 0.00 C ATOM 300 NH1 ARG A 24 14.451 5.065 -9.977 1.00 0.00 N ATOM 301 NH2 ARG A 24 16.265 5.751 -11.203 1.00 0.00 N ATOM 0 H ARG A 24 12.692 5.192 -5.808 1.00 0.00 H new ATOM 0 HA ARG A 24 14.417 7.361 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.330 7.206 -7.014 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.132 8.689 -6.536 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.293 7.833 -7.223 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.639 6.227 -7.478 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.131 7.169 -9.262 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.897 8.730 -9.046 1.00 0.00 H new ATOM 0 HE ARG A 24 15.773 7.982 -10.220 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.690 5.273 -9.330 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.575 4.116 -10.329 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.903 6.489 -11.501 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.385 4.800 -11.553 1.00 0.00 H new ATOM 315 N ARG A 25 12.645 8.745 -3.647 1.00 0.00 N ATOM 316 CA ARG A 25 11.699 9.375 -2.734 1.00 0.00 C ATOM 317 C ARG A 25 10.382 9.680 -3.441 1.00 0.00 C ATOM 318 O ARG A 25 9.329 9.169 -3.060 1.00 0.00 O ATOM 319 CB ARG A 25 12.292 10.663 -2.160 1.00 0.00 C ATOM 320 CG ARG A 25 11.611 11.133 -0.885 1.00 0.00 C ATOM 321 CD ARG A 25 10.109 11.272 -1.076 1.00 0.00 C ATOM 322 NE ARG A 25 9.537 12.286 -0.193 1.00 0.00 N ATOM 323 CZ ARG A 25 9.238 12.066 1.082 1.00 0.00 C ATOM 324 NH1 ARG A 25 9.457 10.874 1.622 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.721 13.039 1.821 1.00 0.00 N ATOM 0 H ARG A 25 13.519 9.257 -3.768 1.00 0.00 H new ATOM 0 HA ARG A 25 11.501 8.679 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.352 10.507 -1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.223 11.451 -2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.813 10.425 -0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.030 12.091 -0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.898 11.533 -2.113 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.629 10.312 -0.885 1.00 0.00 H new ATOM 0 HE ARG A 25 9.358 13.214 -0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.856 10.124 1.058 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.226 10.708 2.602 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.553 13.957 1.410 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.492 12.869 2.800 1.00 0.00 H new ATOM 339 N SER A 26 10.449 10.515 -4.472 1.00 0.00 N ATOM 340 CA SER A 26 9.262 10.892 -5.230 1.00 0.00 C ATOM 341 C SER A 26 8.503 9.655 -5.700 1.00 0.00 C ATOM 342 O SER A 26 7.276 9.669 -5.809 1.00 0.00 O ATOM 343 CB SER A 26 9.650 11.753 -6.433 1.00 0.00 C ATOM 344 OG SER A 26 10.552 11.065 -7.283 1.00 0.00 O ATOM 0 H SER A 26 11.314 10.944 -4.802 1.00 0.00 H new ATOM 0 HA SER A 26 8.611 11.470 -4.574 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.755 12.026 -6.992 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.106 12.681 -6.088 1.00 0.00 H new ATOM 0 HG SER A 26 10.783 11.636 -8.045 1.00 0.00 H new ATOM 350 N HIS A 27 9.241 8.584 -5.977 1.00 0.00 N ATOM 351 CA HIS A 27 8.638 7.338 -6.435 1.00 0.00 C ATOM 352 C HIS A 27 7.698 6.768 -5.377 1.00 0.00 C ATOM 353 O HIS A 27 6.632 6.242 -5.698 1.00 0.00 O ATOM 354 CB HIS A 27 9.724 6.316 -6.772 1.00 0.00 C ATOM 355 CG HIS A 27 10.194 6.388 -8.193 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.905 5.376 -8.803 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.050 7.359 -9.124 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.179 5.722 -10.048 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.671 6.921 -10.268 1.00 0.00 N ATOM 0 H HIS A 27 10.257 8.555 -5.892 1.00 0.00 H new ATOM 0 HA HIS A 27 8.059 7.552 -7.333 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.575 6.470 -6.108 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.343 5.314 -6.574 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.542 8.303 -8.992 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.725 5.126 -10.764 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.730 7.438 -11.145 1.00 0.00 H new ATOM 367 N LEU A 28 8.101 6.875 -4.116 1.00 0.00 N ATOM 368 CA LEU A 28 7.294 6.370 -3.010 1.00 0.00 C ATOM 369 C LEU A 28 6.205 7.368 -2.629 1.00 0.00 C ATOM 370 O LEU A 28 5.040 7.002 -2.479 1.00 0.00 O ATOM 371 CB LEU A 28 8.181 6.079 -1.798 1.00 0.00 C ATOM 372 CG LEU A 28 7.473 6.036 -0.443 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.593 4.800 -0.340 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.488 6.067 0.690 1.00 0.00 C ATOM 0 H LEU A 28 8.981 7.307 -3.834 1.00 0.00 H new ATOM 0 HA LEU A 28 6.816 5.446 -3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.676 5.121 -1.957 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.962 6.838 -1.754 1.00 0.00 H new ATOM 0 HG LEU A 28 6.837 6.917 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.097 4.786 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.843 4.821 -1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.207 3.906 -0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.966 6.036 1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.150 5.205 0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.076 6.983 0.627 1.00 0.00 H new ATOM 386 N ALA A 29 6.593 8.630 -2.477 1.00 0.00 N ATOM 387 CA ALA A 29 5.650 9.681 -2.119 1.00 0.00 C ATOM 388 C ALA A 29 4.300 9.461 -2.795 1.00 0.00 C ATOM 389 O ALA A 29 3.251 9.626 -2.175 1.00 0.00 O ATOM 390 CB ALA A 29 6.212 11.045 -2.491 1.00 0.00 C ATOM 0 H ALA A 29 7.554 8.949 -2.596 1.00 0.00 H new ATOM 0 HA ALA A 29 5.498 9.645 -1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.496 11.820 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.148 11.211 -1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.395 11.083 -3.565 1.00 0.00 H new ATOM 396 N GLY A 30 4.336 9.089 -4.071 1.00 0.00 N ATOM 397 CA GLY A 30 3.109 8.853 -4.809 1.00 0.00 C ATOM 398 C GLY A 30 2.358 7.635 -4.312 1.00 0.00 C ATOM 399 O GLY A 30 1.127 7.626 -4.280 1.00 0.00 O ATOM 0 H GLY A 30 5.192 8.947 -4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.466 9.730 -4.729 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.343 8.725 -5.866 1.00 0.00 H new ATOM 403 N HIS A 31 3.099 6.602 -3.924 1.00 0.00 N ATOM 404 CA HIS A 31 2.495 5.371 -3.426 1.00 0.00 C ATOM 405 C HIS A 31 1.582 5.656 -2.237 1.00 0.00 C ATOM 406 O HIS A 31 0.720 4.845 -1.894 1.00 0.00 O ATOM 407 CB HIS A 31 3.579 4.372 -3.024 1.00 0.00 C ATOM 408 CG HIS A 31 3.051 3.175 -2.294 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.563 2.057 -2.937 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.937 2.925 -0.969 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.170 1.172 -2.039 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.387 1.674 -0.836 1.00 0.00 N ATOM 0 H HIS A 31 4.119 6.593 -3.945 1.00 0.00 H new ATOM 0 HA HIS A 31 1.895 4.940 -4.227 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.104 4.039 -3.919 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.311 4.877 -2.394 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.513 1.933 -3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.225 3.587 -0.165 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.744 0.203 -2.252 1.00 0.00 H new ATOM 420 N LEU A 32 1.778 6.811 -1.611 1.00 0.00 N ATOM 421 CA LEU A 32 0.974 7.203 -0.458 1.00 0.00 C ATOM 422 C LEU A 32 -0.230 8.033 -0.892 1.00 0.00 C ATOM 423 O LEU A 32 -1.260 8.051 -0.217 1.00 0.00 O ATOM 424 CB LEU A 32 1.823 7.996 0.536 1.00 0.00 C ATOM 425 CG LEU A 32 3.044 7.271 1.104 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.789 5.773 1.177 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.278 7.564 0.262 1.00 0.00 C ATOM 0 H LEU A 32 2.487 7.493 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 32 0.612 6.296 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.163 8.909 0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.186 8.299 1.367 1.00 0.00 H new ATOM 0 HG LEU A 32 3.223 7.638 2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.668 5.274 1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.932 5.581 1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.584 5.390 0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.137 7.040 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.110 7.226 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.472 8.637 0.262 1.00 0.00 H new ATOM 439 N ARG A 33 -0.094 8.718 -2.023 1.00 0.00 N ATOM 440 CA ARG A 33 -1.170 9.549 -2.547 1.00 0.00 C ATOM 441 C ARG A 33 -2.453 8.739 -2.712 1.00 0.00 C ATOM 442 O ARG A 33 -3.556 9.261 -2.548 1.00 0.00 O ATOM 443 CB ARG A 33 -0.765 10.160 -3.890 1.00 0.00 C ATOM 444 CG ARG A 33 0.080 11.416 -3.757 1.00 0.00 C ATOM 445 CD ARG A 33 -0.081 12.326 -4.964 1.00 0.00 C ATOM 446 NE ARG A 33 -1.457 12.789 -5.121 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.793 13.878 -5.805 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.857 14.611 -6.391 1.00 0.00 N ATOM 449 NH2 ARG A 33 -3.067 14.234 -5.902 1.00 0.00 N ATOM 0 H ARG A 33 0.751 8.713 -2.594 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.356 10.350 -1.832 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.210 9.418 -4.465 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.665 10.396 -4.458 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.206 11.954 -2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.129 11.140 -3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.581 13.186 -4.861 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.227 11.793 -5.863 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.201 12.247 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.124 14.340 -6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.117 15.446 -6.915 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.789 13.672 -5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.324 15.070 -6.427 1.00 0.00 H new ATOM 463 N LEU A 34 -2.300 7.460 -3.037 1.00 0.00 N ATOM 464 CA LEU A 34 -3.445 6.576 -3.224 1.00 0.00 C ATOM 465 C LEU A 34 -4.031 6.151 -1.882 1.00 0.00 C ATOM 466 O LEU A 34 -5.203 5.784 -1.792 1.00 0.00 O ATOM 467 CB LEU A 34 -3.035 5.341 -4.029 1.00 0.00 C ATOM 468 CG LEU A 34 -1.844 4.551 -3.485 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.313 3.476 -2.517 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.048 3.933 -4.626 1.00 0.00 C ATOM 0 H LEU A 34 -1.394 7.012 -3.176 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.209 7.124 -3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.892 4.671 -4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.803 5.656 -5.046 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.193 5.238 -2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.452 2.924 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.839 3.941 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.986 2.790 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.204 3.375 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.690 3.259 -5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.679 4.722 -5.282 1.00 0.00 H new ATOM 482 N HIS A 35 -3.208 6.205 -0.839 1.00 0.00 N ATOM 483 CA HIS A 35 -3.645 5.828 0.501 1.00 0.00 C ATOM 484 C HIS A 35 -4.606 6.867 1.071 1.00 0.00 C ATOM 485 O HIS A 35 -5.542 6.530 1.795 1.00 0.00 O ATOM 486 CB HIS A 35 -2.439 5.669 1.427 1.00 0.00 C ATOM 487 CG HIS A 35 -1.878 4.280 1.446 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.576 3.193 1.927 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.678 3.805 1.037 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.829 2.109 1.815 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.673 2.453 1.277 1.00 0.00 N ATOM 0 H HIS A 35 -2.235 6.506 -0.896 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.168 4.874 0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.658 6.363 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.729 5.949 2.440 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.521 3.221 2.309 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.125 4.382 0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.115 1.111 2.113 1.00 0.00 H new ATOM 499 N SER A 36 -4.367 8.132 0.739 1.00 0.00 N ATOM 500 CA SER A 36 -5.208 9.221 1.222 1.00 0.00 C ATOM 501 C SER A 36 -6.344 9.504 0.244 1.00 0.00 C ATOM 502 O SER A 36 -6.689 10.659 -0.007 1.00 0.00 O ATOM 503 CB SER A 36 -4.372 10.486 1.430 1.00 0.00 C ATOM 504 OG SER A 36 -4.932 11.306 2.441 1.00 0.00 O ATOM 0 H SER A 36 -3.598 8.428 0.138 1.00 0.00 H new ATOM 0 HA SER A 36 -5.639 8.918 2.176 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.353 10.212 1.703 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.313 11.044 0.496 1.00 0.00 H new ATOM 0 HG SER A 36 -4.379 12.107 2.556 1.00 0.00 H new ATOM 510 N ARG A 37 -6.923 8.441 -0.305 1.00 0.00 N ATOM 511 CA ARG A 37 -8.019 8.574 -1.256 1.00 0.00 C ATOM 512 C ARG A 37 -9.353 8.729 -0.530 1.00 0.00 C ATOM 513 O ARG A 37 -9.458 8.441 0.661 1.00 0.00 O ATOM 514 CB ARG A 37 -8.069 7.358 -2.183 1.00 0.00 C ATOM 515 CG ARG A 37 -8.652 6.116 -1.528 1.00 0.00 C ATOM 516 CD ARG A 37 -8.234 4.851 -2.260 1.00 0.00 C ATOM 517 NE ARG A 37 -8.751 3.648 -1.614 1.00 0.00 N ATOM 518 CZ ARG A 37 -8.203 2.446 -1.753 1.00 0.00 C ATOM 519 NH1 ARG A 37 -7.127 2.288 -2.511 1.00 0.00 N ATOM 520 NH2 ARG A 37 -8.731 1.399 -1.132 1.00 0.00 N ATOM 0 H ARG A 37 -6.651 7.478 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 37 -7.843 9.469 -1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.662 7.607 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.060 7.135 -2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -8.323 6.062 -0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.740 6.187 -1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.592 4.892 -3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.146 4.800 -2.303 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.578 3.735 -1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.718 3.091 -2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.708 1.364 -2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.558 1.517 -0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.309 0.476 -1.239 1.00 0.00 H new ATOM 534 N GLU A 38 -10.367 9.186 -1.258 1.00 0.00 N ATOM 535 CA GLU A 38 -11.693 9.380 -0.683 1.00 0.00 C ATOM 536 C GLU A 38 -11.594 9.830 0.772 1.00 0.00 C ATOM 537 O GLU A 38 -12.397 9.429 1.615 1.00 0.00 O ATOM 538 CB GLU A 38 -12.507 8.087 -0.774 1.00 0.00 C ATOM 539 CG GLU A 38 -13.089 7.831 -2.154 1.00 0.00 C ATOM 540 CD GLU A 38 -13.410 6.368 -2.389 1.00 0.00 C ATOM 541 OE1 GLU A 38 -13.939 5.720 -1.461 1.00 0.00 O ATOM 542 OE2 GLU A 38 -13.132 5.870 -3.499 1.00 0.00 O ATOM 0 H GLU A 38 -10.296 9.429 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 38 -12.198 10.160 -1.253 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -11.871 7.247 -0.495 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -13.319 8.127 -0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -13.996 8.423 -2.277 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -12.382 8.170 -2.911 1.00 0.00 H new ATOM 549 N LYS A 39 -10.602 10.666 1.060 1.00 0.00 N ATOM 550 CA LYS A 39 -10.396 11.173 2.412 1.00 0.00 C ATOM 551 C LYS A 39 -10.559 12.689 2.455 1.00 0.00 C ATOM 552 O LYS A 39 -11.300 13.220 3.283 1.00 0.00 O ATOM 553 CB LYS A 39 -9.005 10.783 2.918 1.00 0.00 C ATOM 554 CG LYS A 39 -8.626 11.452 4.228 1.00 0.00 C ATOM 555 CD LYS A 39 -7.688 10.581 5.048 1.00 0.00 C ATOM 556 CE LYS A 39 -7.255 11.279 6.327 1.00 0.00 C ATOM 557 NZ LYS A 39 -8.191 11.006 7.453 1.00 0.00 N ATOM 0 H LYS A 39 -9.928 11.007 0.375 1.00 0.00 H new ATOM 0 HA LYS A 39 -11.150 10.726 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.964 9.701 3.047 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.266 11.042 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.149 12.410 4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.527 11.661 4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.184 9.642 5.295 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.809 10.331 4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.253 10.948 6.600 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.200 12.354 6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.861 11.500 8.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.142 11.344 7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.225 9.983 7.636 1.00 0.00 H new ATOM 571 N SER A 40 -9.862 13.380 1.559 1.00 0.00 N ATOM 572 CA SER A 40 -9.928 14.835 1.497 1.00 0.00 C ATOM 573 C SER A 40 -11.287 15.296 0.979 1.00 0.00 C ATOM 574 O SER A 40 -11.890 16.221 1.524 1.00 0.00 O ATOM 575 CB SER A 40 -8.816 15.379 0.598 1.00 0.00 C ATOM 576 OG SER A 40 -9.026 16.748 0.297 1.00 0.00 O ATOM 0 H SER A 40 -9.245 12.956 0.866 1.00 0.00 H new ATOM 0 HA SER A 40 -9.793 15.223 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.852 15.256 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.777 14.802 -0.326 1.00 0.00 H new ATOM 0 HG SER A 40 -8.301 17.072 -0.277 1.00 0.00 H new ATOM 582 N SER A 41 -11.763 14.644 -0.077 1.00 0.00 N ATOM 583 CA SER A 41 -13.049 14.989 -0.672 1.00 0.00 C ATOM 584 C SER A 41 -14.200 14.476 0.188 1.00 0.00 C ATOM 585 O SER A 41 -14.379 13.270 0.350 1.00 0.00 O ATOM 586 CB SER A 41 -13.154 14.408 -2.083 1.00 0.00 C ATOM 587 OG SER A 41 -12.021 14.754 -2.862 1.00 0.00 O ATOM 0 H SER A 41 -11.278 13.874 -0.538 1.00 0.00 H new ATOM 0 HA SER A 41 -13.116 16.075 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.244 13.323 -2.027 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.058 14.778 -2.566 1.00 0.00 H new ATOM 0 HG SER A 41 -12.111 14.370 -3.759 1.00 0.00 H new ATOM 593 N GLY A 42 -14.979 15.403 0.737 1.00 0.00 N ATOM 594 CA GLY A 42 -16.103 15.026 1.574 1.00 0.00 C ATOM 595 C GLY A 42 -17.437 15.262 0.893 1.00 0.00 C ATOM 596 O GLY A 42 -17.745 16.368 0.448 1.00 0.00 O ATOM 0 H GLY A 42 -14.852 16.408 0.617 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -16.016 13.973 1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -16.067 15.595 2.503 1.00 0.00 H new ATOM 600 N PRO A 43 -18.255 14.203 0.804 1.00 0.00 N ATOM 601 CA PRO A 43 -19.576 14.274 0.172 1.00 0.00 C ATOM 602 C PRO A 43 -20.567 15.093 0.992 1.00 0.00 C ATOM 603 O PRO A 43 -20.383 15.287 2.194 1.00 0.00 O ATOM 604 CB PRO A 43 -20.018 12.809 0.108 1.00 0.00 C ATOM 605 CG PRO A 43 -19.274 12.140 1.211 1.00 0.00 C ATOM 606 CD PRO A 43 -17.954 12.854 1.313 1.00 0.00 C ATOM 0 HA PRO A 43 -19.537 14.765 -0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -21.095 12.714 0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -19.778 12.365 -0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -19.826 12.204 2.149 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.129 11.081 0.998 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -17.592 12.884 2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.184 12.363 0.718 1.00 0.00 H new ATOM 614 N SER A 44 -21.618 15.573 0.334 1.00 0.00 N ATOM 615 CA SER A 44 -22.637 16.375 1.002 1.00 0.00 C ATOM 616 C SER A 44 -24.022 15.765 0.808 1.00 0.00 C ATOM 617 O SER A 44 -24.998 16.477 0.573 1.00 0.00 O ATOM 618 CB SER A 44 -22.618 17.808 0.468 1.00 0.00 C ATOM 619 OG SER A 44 -22.736 17.828 -0.944 1.00 0.00 O ATOM 0 H SER A 44 -21.786 15.421 -0.660 1.00 0.00 H new ATOM 0 HA SER A 44 -22.412 16.389 2.069 1.00 0.00 H new ATOM 0 HB2 SER A 44 -23.435 18.376 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 44 -21.691 18.298 0.766 1.00 0.00 H new ATOM 0 HG SER A 44 -22.723 18.755 -1.260 1.00 0.00 H new ATOM 625 N SER A 45 -24.098 14.442 0.907 1.00 0.00 N ATOM 626 CA SER A 45 -25.362 13.734 0.739 1.00 0.00 C ATOM 627 C SER A 45 -25.670 12.874 1.960 1.00 0.00 C ATOM 628 O SER A 45 -26.115 11.734 1.834 1.00 0.00 O ATOM 629 CB SER A 45 -25.319 12.861 -0.517 1.00 0.00 C ATOM 630 OG SER A 45 -24.224 11.962 -0.475 1.00 0.00 O ATOM 0 H SER A 45 -23.299 13.838 1.103 1.00 0.00 H new ATOM 0 HA SER A 45 -26.153 14.476 0.630 1.00 0.00 H new ATOM 0 HB2 SER A 45 -26.250 12.301 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 45 -25.241 13.494 -1.401 1.00 0.00 H new ATOM 0 HG SER A 45 -24.219 11.414 -1.288 1.00 0.00 H new ATOM 636 N GLY A 46 -25.428 13.429 3.144 1.00 0.00 N ATOM 637 CA GLY A 46 -25.685 12.699 4.372 1.00 0.00 C ATOM 638 C GLY A 46 -27.124 12.238 4.483 1.00 0.00 C ATOM 639 O GLY A 46 -27.533 11.802 5.558 1.00 0.00 O ATOM 0 H GLY A 46 -25.059 14.371 3.275 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -25.025 11.833 4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -25.443 13.333 5.225 1.00 0.00 H new TER 643 GLY A 46 HETATM 644 ZN ZN A 201 1.567 1.817 1.340 1.00 0.00 ZN