USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 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+ 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 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 1.22 (180deg=1.13) USER MOD Single : A 16 ASN : amide:sc= -0.0532 X(o=-0.053,f=-0.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.23 X(o=-2.2,f=-1.8) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -150:sc= -0.352 (180deg=-1.37!) 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 22:sc= 0.714 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.792 -17.807 12.719 1.00 0.00 N ATOM 2 CA GLY A 1 -2.404 -18.739 11.790 1.00 0.00 C ATOM 3 C GLY A 1 -2.069 -18.421 10.346 1.00 0.00 C ATOM 4 O GLY A 1 -1.626 -19.293 9.598 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.051 -18.067 13.692 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.758 -17.842 12.615 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.128 -16.844 12.517 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.072 -19.751 12.023 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.486 -18.721 11.921 1.00 0.00 H new ATOM 8 N SER A 2 -2.283 -17.170 9.952 1.00 0.00 N ATOM 9 CA SER A 2 -2.007 -16.741 8.586 1.00 0.00 C ATOM 10 C SER A 2 -0.686 -15.981 8.512 1.00 0.00 C ATOM 11 O SER A 2 -0.665 -14.751 8.499 1.00 0.00 O ATOM 12 CB SER A 2 -3.144 -15.861 8.065 1.00 0.00 C ATOM 13 OG SER A 2 -4.206 -16.649 7.554 1.00 0.00 O ATOM 0 H SER A 2 -2.647 -16.436 10.559 1.00 0.00 H new ATOM 0 HA SER A 2 -1.930 -17.631 7.961 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.513 -15.225 8.869 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.768 -15.201 7.283 1.00 0.00 H new ATOM 0 HG SER A 2 -4.921 -16.063 7.229 1.00 0.00 H new ATOM 19 N SER A 3 0.415 -16.724 8.464 1.00 0.00 N ATOM 20 CA SER A 3 1.742 -16.122 8.395 1.00 0.00 C ATOM 21 C SER A 3 1.979 -15.485 7.029 1.00 0.00 C ATOM 22 O SER A 3 2.237 -16.178 6.046 1.00 0.00 O ATOM 23 CB SER A 3 2.817 -17.173 8.675 1.00 0.00 C ATOM 24 OG SER A 3 4.116 -16.634 8.498 1.00 0.00 O ATOM 0 H SER A 3 0.415 -17.744 8.472 1.00 0.00 H new ATOM 0 HA SER A 3 1.801 -15.342 9.155 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.710 -17.545 9.694 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.679 -18.025 8.009 1.00 0.00 H new ATOM 0 HG SER A 3 4.785 -17.325 8.684 1.00 0.00 H new ATOM 30 N GLY A 4 1.890 -14.160 6.978 1.00 0.00 N ATOM 31 CA GLY A 4 2.098 -13.450 5.729 1.00 0.00 C ATOM 32 C GLY A 4 3.067 -12.294 5.873 1.00 0.00 C ATOM 33 O GLY A 4 2.674 -11.187 6.240 1.00 0.00 O ATOM 0 H GLY A 4 1.678 -13.565 7.779 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.475 -14.145 4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.142 -13.075 5.364 1.00 0.00 H new ATOM 37 N SER A 5 4.339 -12.551 5.584 1.00 0.00 N ATOM 38 CA SER A 5 5.369 -11.523 5.689 1.00 0.00 C ATOM 39 C SER A 5 6.289 -11.551 4.473 1.00 0.00 C ATOM 40 O SER A 5 6.552 -12.610 3.903 1.00 0.00 O ATOM 41 CB SER A 5 6.188 -11.721 6.967 1.00 0.00 C ATOM 42 OG SER A 5 7.081 -12.813 6.836 1.00 0.00 O ATOM 0 H SER A 5 4.681 -13.461 5.276 1.00 0.00 H new ATOM 0 HA SER A 5 4.876 -10.552 5.728 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.749 -10.813 7.188 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.518 -11.894 7.809 1.00 0.00 H new ATOM 0 HG SER A 5 7.594 -12.918 7.665 1.00 0.00 H new ATOM 48 N SER A 6 6.775 -10.378 4.080 1.00 0.00 N ATOM 49 CA SER A 6 7.663 -10.265 2.929 1.00 0.00 C ATOM 50 C SER A 6 9.113 -10.517 3.334 1.00 0.00 C ATOM 51 O SER A 6 9.754 -11.445 2.842 1.00 0.00 O ATOM 52 CB SER A 6 7.534 -8.880 2.292 1.00 0.00 C ATOM 53 OG SER A 6 8.522 -8.683 1.295 1.00 0.00 O ATOM 0 H SER A 6 6.569 -9.492 4.542 1.00 0.00 H new ATOM 0 HA SER A 6 7.370 -11.021 2.201 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.543 -8.769 1.853 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.630 -8.113 3.060 1.00 0.00 H new ATOM 0 HG SER A 6 8.417 -7.791 0.902 1.00 0.00 H new ATOM 59 N GLY A 7 9.623 -9.683 4.235 1.00 0.00 N ATOM 60 CA GLY A 7 10.992 -9.832 4.692 1.00 0.00 C ATOM 61 C GLY A 7 11.983 -9.117 3.794 1.00 0.00 C ATOM 62 O GLY A 7 12.259 -7.933 3.983 1.00 0.00 O ATOM 0 H GLY A 7 9.113 -8.907 4.656 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.078 -9.442 5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.244 -10.892 4.736 1.00 0.00 H new ATOM 66 N SER A 8 12.520 -9.839 2.816 1.00 0.00 N ATOM 67 CA SER A 8 13.491 -9.268 1.889 1.00 0.00 C ATOM 68 C SER A 8 12.915 -8.043 1.186 1.00 0.00 C ATOM 69 O SER A 8 11.915 -8.133 0.475 1.00 0.00 O ATOM 70 CB SER A 8 13.914 -10.312 0.854 1.00 0.00 C ATOM 71 OG SER A 8 14.749 -9.738 -0.137 1.00 0.00 O ATOM 0 H SER A 8 12.300 -10.820 2.645 1.00 0.00 H new ATOM 0 HA SER A 8 14.366 -8.959 2.462 1.00 0.00 H new ATOM 0 HB2 SER A 8 14.440 -11.128 1.350 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.030 -10.742 0.384 1.00 0.00 H new ATOM 0 HG SER A 8 15.007 -10.426 -0.786 1.00 0.00 H new ATOM 77 N GLY A 9 13.554 -6.895 1.392 1.00 0.00 N ATOM 78 CA GLY A 9 13.092 -5.667 0.772 1.00 0.00 C ATOM 79 C GLY A 9 14.012 -4.495 1.050 1.00 0.00 C ATOM 80 O GLY A 9 13.570 -3.449 1.523 1.00 0.00 O ATOM 0 H GLY A 9 14.383 -6.794 1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.013 -5.815 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.091 -5.434 1.136 1.00 0.00 H new ATOM 84 N GLU A 10 15.297 -4.671 0.756 1.00 0.00 N ATOM 85 CA GLU A 10 16.282 -3.619 0.980 1.00 0.00 C ATOM 86 C GLU A 10 16.023 -2.427 0.064 1.00 0.00 C ATOM 87 O GLU A 10 16.217 -2.510 -1.149 1.00 0.00 O ATOM 88 CB GLU A 10 17.696 -4.157 0.750 1.00 0.00 C ATOM 89 CG GLU A 10 18.178 -5.093 1.845 1.00 0.00 C ATOM 90 CD GLU A 10 19.547 -5.676 1.554 1.00 0.00 C ATOM 91 OE1 GLU A 10 20.447 -4.908 1.155 1.00 0.00 O ATOM 92 OE2 GLU A 10 19.717 -6.901 1.726 1.00 0.00 O ATOM 0 H GLU A 10 15.680 -5.531 0.363 1.00 0.00 H new ATOM 0 HA GLU A 10 16.192 -3.286 2.014 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.724 -4.683 -0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 10 18.387 -3.317 0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 10 18.211 -4.553 2.791 1.00 0.00 H new ATOM 0 HG3 GLU A 10 17.460 -5.904 1.966 1.00 0.00 H new ATOM 99 N ARG A 11 15.584 -1.320 0.653 1.00 0.00 N ATOM 100 CA ARG A 11 15.296 -0.111 -0.110 1.00 0.00 C ATOM 101 C ARG A 11 15.602 1.137 0.713 1.00 0.00 C ATOM 102 O ARG A 11 15.593 1.116 1.944 1.00 0.00 O ATOM 103 CB ARG A 11 13.832 -0.098 -0.553 1.00 0.00 C ATOM 104 CG ARG A 11 13.520 -1.096 -1.656 1.00 0.00 C ATOM 105 CD ARG A 11 14.357 -0.834 -2.898 1.00 0.00 C ATOM 106 NE ARG A 11 13.707 -1.326 -4.110 1.00 0.00 N ATOM 107 CZ ARG A 11 14.365 -1.651 -5.217 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.685 -1.536 -5.264 1.00 0.00 N ATOM 109 NH2 ARG A 11 13.703 -2.091 -6.279 1.00 0.00 N ATOM 0 H ARG A 11 15.420 -1.235 1.656 1.00 0.00 H new ATOM 0 HA ARG A 11 15.935 -0.108 -0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.199 -0.312 0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.574 0.904 -0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.708 -2.108 -1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.462 -1.039 -1.911 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.539 0.236 -2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.329 -1.314 -2.788 1.00 0.00 H new ATOM 0 HE ARG A 11 12.692 -1.425 -4.106 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.197 -1.198 -4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.189 -1.786 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.687 -2.180 -6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.210 -2.340 -7.129 1.00 0.00 H new ATOM 123 N PRO A 12 15.879 2.251 0.019 1.00 0.00 N ATOM 124 CA PRO A 12 16.193 3.528 0.665 1.00 0.00 C ATOM 125 C PRO A 12 14.979 4.143 1.354 1.00 0.00 C ATOM 126 O PRO A 12 15.115 4.889 2.324 1.00 0.00 O ATOM 127 CB PRO A 12 16.651 4.411 -0.499 1.00 0.00 C ATOM 128 CG PRO A 12 15.990 3.829 -1.700 1.00 0.00 C ATOM 129 CD PRO A 12 15.908 2.348 -1.450 1.00 0.00 C ATOM 0 HA PRO A 12 16.939 3.414 1.451 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.355 5.449 -0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.736 4.401 -0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.998 4.256 -1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.563 4.041 -2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.015 1.914 -1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.765 1.821 -1.871 1.00 0.00 H new ATOM 137 N PHE A 13 13.793 3.824 0.847 1.00 0.00 N ATOM 138 CA PHE A 13 12.554 4.346 1.413 1.00 0.00 C ATOM 139 C PHE A 13 11.558 3.219 1.672 1.00 0.00 C ATOM 140 O PHE A 13 11.659 2.139 1.091 1.00 0.00 O ATOM 141 CB PHE A 13 11.936 5.383 0.474 1.00 0.00 C ATOM 142 CG PHE A 13 12.746 6.642 0.354 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.787 6.728 -0.556 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.466 7.740 1.153 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.534 7.885 -0.669 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.210 8.899 1.044 1.00 0.00 C ATOM 147 CZ PHE A 13 14.246 8.972 0.133 1.00 0.00 C ATOM 0 H PHE A 13 13.663 3.207 0.045 1.00 0.00 H new ATOM 0 HA PHE A 13 12.791 4.824 2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.818 4.941 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.938 5.636 0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.017 5.881 -1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.658 7.689 1.868 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.342 7.939 -1.384 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.982 9.748 1.671 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.829 9.877 0.048 1.00 0.00 H new ATOM 157 N LYS A 14 10.595 3.479 2.550 1.00 0.00 N ATOM 158 CA LYS A 14 9.579 2.490 2.887 1.00 0.00 C ATOM 159 C LYS A 14 8.295 3.166 3.356 1.00 0.00 C ATOM 160 O LYS A 14 8.319 4.296 3.847 1.00 0.00 O ATOM 161 CB LYS A 14 10.097 1.547 3.975 1.00 0.00 C ATOM 162 CG LYS A 14 9.179 0.367 4.246 1.00 0.00 C ATOM 163 CD LYS A 14 9.435 -0.235 5.617 1.00 0.00 C ATOM 164 CE LYS A 14 8.236 -1.033 6.108 1.00 0.00 C ATOM 165 NZ LYS A 14 7.288 -0.187 6.885 1.00 0.00 N ATOM 0 H LYS A 14 10.497 4.368 3.041 1.00 0.00 H new ATOM 0 HA LYS A 14 9.358 1.913 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.078 1.173 3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.232 2.111 4.898 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.140 0.690 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.327 -0.394 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.311 -0.882 5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.661 0.560 6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.717 -1.471 5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.580 -1.859 6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.511 -0.777 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.789 0.251 7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.901 0.556 6.269 1.00 0.00 H new ATOM 179 N CYS A 15 7.174 2.469 3.203 1.00 0.00 N ATOM 180 CA CYS A 15 5.880 3.002 3.611 1.00 0.00 C ATOM 181 C CYS A 15 5.467 2.445 4.971 1.00 0.00 C ATOM 182 O CYS A 15 5.621 1.254 5.239 1.00 0.00 O ATOM 183 CB CYS A 15 4.814 2.666 2.566 1.00 0.00 C ATOM 184 SG CYS A 15 3.109 3.021 3.101 1.00 0.00 S ATOM 0 H CYS A 15 7.136 1.533 2.799 1.00 0.00 H new ATOM 0 HA CYS A 15 5.971 4.085 3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.022 3.229 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.891 1.609 2.311 1.00 0.00 H new ATOM 189 N ASN A 16 4.942 3.317 5.826 1.00 0.00 N ATOM 190 CA ASN A 16 4.507 2.913 7.158 1.00 0.00 C ATOM 191 C ASN A 16 3.046 2.475 7.144 1.00 0.00 C ATOM 192 O ASN A 16 2.602 1.735 8.021 1.00 0.00 O ATOM 193 CB ASN A 16 4.696 4.064 8.149 1.00 0.00 C ATOM 194 CG ASN A 16 6.066 4.048 8.799 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.523 3.013 9.285 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.728 5.199 8.811 1.00 0.00 N ATOM 0 H ASN A 16 4.808 4.307 5.620 1.00 0.00 H new ATOM 0 HA ASN A 16 5.118 2.067 7.472 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.553 5.013 7.631 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.930 4.004 8.922 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.654 5.250 9.235 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.310 6.032 8.396 1.00 0.00 H new ATOM 203 N GLU A 17 2.305 2.936 6.141 1.00 0.00 N ATOM 204 CA GLU A 17 0.894 2.591 6.014 1.00 0.00 C ATOM 205 C GLU A 17 0.715 1.084 5.851 1.00 0.00 C ATOM 206 O GLU A 17 0.030 0.439 6.646 1.00 0.00 O ATOM 207 CB GLU A 17 0.273 3.321 4.821 1.00 0.00 C ATOM 208 CG GLU A 17 0.579 4.809 4.792 1.00 0.00 C ATOM 209 CD GLU A 17 -0.212 5.587 5.826 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.459 5.546 5.772 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.416 6.237 6.688 1.00 0.00 O ATOM 0 H GLU A 17 2.658 3.548 5.406 1.00 0.00 H new ATOM 0 HA GLU A 17 0.386 2.903 6.927 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.635 2.866 3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.808 3.181 4.843 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.644 4.961 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.358 5.202 3.800 1.00 0.00 H new ATOM 218 N CYS A 18 1.334 0.529 4.815 1.00 0.00 N ATOM 219 CA CYS A 18 1.244 -0.900 4.545 1.00 0.00 C ATOM 220 C CYS A 18 2.609 -1.567 4.684 1.00 0.00 C ATOM 221 O CYS A 18 2.735 -2.627 5.296 1.00 0.00 O ATOM 222 CB CYS A 18 0.687 -1.142 3.141 1.00 0.00 C ATOM 223 SG CYS A 18 1.748 -0.511 1.801 1.00 0.00 S ATOM 0 H CYS A 18 1.904 1.048 4.148 1.00 0.00 H new ATOM 0 HA CYS A 18 0.567 -1.340 5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.540 -2.213 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.294 -0.673 3.065 1.00 0.00 H new ATOM 228 N GLY A 19 3.631 -0.938 4.111 1.00 0.00 N ATOM 229 CA GLY A 19 4.973 -1.484 4.182 1.00 0.00 C ATOM 230 C GLY A 19 5.643 -1.556 2.824 1.00 0.00 C ATOM 231 O GLY A 19 6.602 -2.305 2.634 1.00 0.00 O ATOM 0 H GLY A 19 3.553 -0.059 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.577 -0.869 4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.933 -2.483 4.617 1.00 0.00 H new ATOM 235 N LYS A 20 5.136 -0.777 1.874 1.00 0.00 N ATOM 236 CA LYS A 20 5.690 -0.754 0.526 1.00 0.00 C ATOM 237 C LYS A 20 7.128 -0.246 0.537 1.00 0.00 C ATOM 238 O LYS A 20 7.562 0.397 1.491 1.00 0.00 O ATOM 239 CB LYS A 20 4.833 0.128 -0.385 1.00 0.00 C ATOM 240 CG LYS A 20 5.132 -0.053 -1.863 1.00 0.00 C ATOM 241 CD LYS A 20 4.943 -1.497 -2.298 1.00 0.00 C ATOM 242 CE LYS A 20 4.772 -1.608 -3.805 1.00 0.00 C ATOM 243 NZ LYS A 20 4.041 -2.846 -4.191 1.00 0.00 N ATOM 0 H LYS A 20 4.341 -0.153 2.014 1.00 0.00 H new ATOM 0 HA LYS A 20 5.687 -1.774 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.781 -0.093 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.989 1.173 -0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.478 0.593 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.156 0.259 -2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.803 -2.088 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.069 -1.917 -1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.231 -0.737 -4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.752 -1.601 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.945 -2.884 -5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.570 -3.679 -3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.096 -2.841 -3.756 1.00 0.00 H new ATOM 257 N GLY A 21 7.863 -0.539 -0.532 1.00 0.00 N ATOM 258 CA GLY A 21 9.244 -0.103 -0.626 1.00 0.00 C ATOM 259 C GLY A 21 9.581 0.465 -1.990 1.00 0.00 C ATOM 260 O GLY A 21 9.098 -0.024 -3.011 1.00 0.00 O ATOM 0 H GLY A 21 7.526 -1.071 -1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.436 0.652 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.903 -0.945 -0.414 1.00 0.00 H new ATOM 264 N PHE A 22 10.412 1.502 -2.008 1.00 0.00 N ATOM 265 CA PHE A 22 10.812 2.139 -3.258 1.00 0.00 C ATOM 266 C PHE A 22 12.275 2.570 -3.204 1.00 0.00 C ATOM 267 O PHE A 22 12.895 2.570 -2.142 1.00 0.00 O ATOM 268 CB PHE A 22 9.922 3.350 -3.545 1.00 0.00 C ATOM 269 CG PHE A 22 8.461 3.013 -3.628 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.712 2.831 -2.477 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.836 2.879 -4.858 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.367 2.520 -2.551 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.491 2.569 -4.938 1.00 0.00 C ATOM 274 CZ PHE A 22 5.756 2.390 -3.783 1.00 0.00 C ATOM 0 H PHE A 22 10.821 1.919 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 22 10.695 1.412 -4.062 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.071 4.094 -2.763 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.235 3.807 -4.484 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.184 2.933 -1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.406 3.018 -5.764 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.794 2.379 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.016 2.467 -5.903 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.705 2.149 -3.843 1.00 0.00 H new ATOM 284 N GLY A 23 12.820 2.938 -4.360 1.00 0.00 N ATOM 285 CA GLY A 23 14.205 3.366 -4.424 1.00 0.00 C ATOM 286 C GLY A 23 14.350 4.873 -4.365 1.00 0.00 C ATOM 287 O GLY A 23 15.251 5.392 -3.706 1.00 0.00 O ATOM 0 H GLY A 23 12.327 2.947 -5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.759 2.918 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.654 2.997 -5.346 1.00 0.00 H new ATOM 291 N ARG A 24 13.461 5.579 -5.057 1.00 0.00 N ATOM 292 CA ARG A 24 13.496 7.036 -5.083 1.00 0.00 C ATOM 293 C ARG A 24 12.445 7.622 -4.144 1.00 0.00 C ATOM 294 O ARG A 24 11.433 6.984 -3.854 1.00 0.00 O ATOM 295 CB ARG A 24 13.265 7.548 -6.507 1.00 0.00 C ATOM 296 CG ARG A 24 14.329 7.100 -7.495 1.00 0.00 C ATOM 297 CD ARG A 24 14.084 7.680 -8.879 1.00 0.00 C ATOM 298 NE ARG A 24 14.410 9.102 -8.942 1.00 0.00 N ATOM 299 CZ ARG A 24 14.233 9.850 -10.026 1.00 0.00 C ATOM 300 NH1 ARG A 24 13.735 9.313 -11.131 1.00 0.00 N ATOM 301 NH2 ARG A 24 14.554 11.137 -10.005 1.00 0.00 N ATOM 0 H ARG A 24 12.708 5.165 -5.607 1.00 0.00 H new ATOM 0 HA ARG A 24 14.481 7.357 -4.744 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.291 7.204 -6.854 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.231 8.637 -6.491 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.311 7.409 -7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.339 6.012 -7.552 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.683 7.138 -9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.039 7.535 -9.153 1.00 0.00 H new ATOM 0 HE ARG A 24 14.795 9.546 -8.108 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.487 8.324 -11.150 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.600 9.889 -11.962 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.937 11.553 -9.156 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.418 11.710 -10.838 1.00 0.00 H new ATOM 315 N ARG A 25 12.694 8.839 -3.673 1.00 0.00 N ATOM 316 CA ARG A 25 11.770 9.510 -2.765 1.00 0.00 C ATOM 317 C ARG A 25 10.428 9.763 -3.445 1.00 0.00 C ATOM 318 O ARG A 25 9.386 9.309 -2.972 1.00 0.00 O ATOM 319 CB ARG A 25 12.367 10.833 -2.282 1.00 0.00 C ATOM 320 CG ARG A 25 11.828 11.289 -0.937 1.00 0.00 C ATOM 321 CD ARG A 25 10.309 11.370 -0.944 1.00 0.00 C ATOM 322 NE ARG A 25 9.811 12.400 -0.036 1.00 0.00 N ATOM 323 CZ ARG A 25 8.602 12.375 0.512 1.00 0.00 C ATOM 324 NH1 ARG A 25 7.771 11.376 0.247 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.221 13.349 1.328 1.00 0.00 N ATOM 0 H ARG A 25 13.527 9.381 -3.904 1.00 0.00 H new ATOM 0 HA ARG A 25 11.606 8.859 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.450 10.730 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.167 11.605 -3.025 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.153 10.597 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.244 12.265 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.962 11.580 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.893 10.404 -0.659 1.00 0.00 H new ATOM 0 HE ARG A 25 10.426 13.182 0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.060 10.624 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.843 11.359 0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.857 14.119 1.535 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.292 13.328 1.748 1.00 0.00 H new ATOM 339 N SER A 26 10.461 10.491 -4.557 1.00 0.00 N ATOM 340 CA SER A 26 9.247 10.808 -5.299 1.00 0.00 C ATOM 341 C SER A 26 8.519 9.535 -5.720 1.00 0.00 C ATOM 342 O SER A 26 7.296 9.525 -5.866 1.00 0.00 O ATOM 343 CB SER A 26 9.583 11.648 -6.533 1.00 0.00 C ATOM 344 OG SER A 26 9.964 12.963 -6.166 1.00 0.00 O ATOM 0 H SER A 26 11.315 10.872 -4.963 1.00 0.00 H new ATOM 0 HA SER A 26 8.591 11.382 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.391 11.174 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.719 11.688 -7.196 1.00 0.00 H new ATOM 0 HG SER A 26 10.175 13.479 -6.972 1.00 0.00 H new ATOM 350 N HIS A 27 9.279 8.462 -5.912 1.00 0.00 N ATOM 351 CA HIS A 27 8.708 7.182 -6.316 1.00 0.00 C ATOM 352 C HIS A 27 7.758 6.651 -5.247 1.00 0.00 C ATOM 353 O HIS A 27 6.717 6.070 -5.559 1.00 0.00 O ATOM 354 CB HIS A 27 9.818 6.165 -6.580 1.00 0.00 C ATOM 355 CG HIS A 27 10.297 6.156 -7.999 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.318 5.343 -8.443 1.00 0.00 N ATOM 357 CD2 HIS A 27 9.889 6.867 -9.076 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.518 5.555 -9.732 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.663 6.475 -10.140 1.00 0.00 N ATOM 0 H HIS A 27 10.292 8.453 -5.794 1.00 0.00 H new ATOM 0 HA HIS A 27 8.143 7.337 -7.235 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.660 6.380 -5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.457 5.170 -6.321 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.101 7.605 -9.095 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.255 5.060 -10.347 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.590 6.836 -11.091 1.00 0.00 H new ATOM 367 N LEU A 28 8.122 6.852 -3.985 1.00 0.00 N ATOM 368 CA LEU A 28 7.303 6.392 -2.869 1.00 0.00 C ATOM 369 C LEU A 28 6.219 7.411 -2.533 1.00 0.00 C ATOM 370 O LEU A 28 5.050 7.061 -2.380 1.00 0.00 O ATOM 371 CB LEU A 28 8.177 6.136 -1.641 1.00 0.00 C ATOM 372 CG LEU A 28 7.463 6.172 -0.289 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.575 4.949 -0.122 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.472 6.259 0.846 1.00 0.00 C ATOM 0 H LEU A 28 8.979 7.331 -3.709 1.00 0.00 H new ATOM 0 HA LEU A 28 6.821 5.460 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.650 5.160 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.976 6.878 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 28 6.833 7.061 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.075 4.992 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.828 4.930 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.184 4.047 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.945 6.284 1.800 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.129 5.390 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.066 7.166 0.736 1.00 0.00 H new ATOM 386 N ALA A 29 6.617 8.675 -2.423 1.00 0.00 N ATOM 387 CA ALA A 29 5.679 9.746 -2.109 1.00 0.00 C ATOM 388 C ALA A 29 4.328 9.505 -2.775 1.00 0.00 C ATOM 389 O ALA A 29 3.279 9.702 -2.162 1.00 0.00 O ATOM 390 CB ALA A 29 6.249 11.089 -2.539 1.00 0.00 C ATOM 0 H ALA A 29 7.582 8.982 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 29 5.526 9.757 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.538 11.880 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.186 11.272 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.431 11.080 -3.614 1.00 0.00 H new ATOM 396 N GLY A 30 4.361 9.078 -4.034 1.00 0.00 N ATOM 397 CA GLY A 30 3.133 8.819 -4.762 1.00 0.00 C ATOM 398 C GLY A 30 2.368 7.635 -4.204 1.00 0.00 C ATOM 399 O GLY A 30 1.137 7.647 -4.159 1.00 0.00 O ATOM 0 H GLY A 30 5.217 8.907 -4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.500 9.706 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.367 8.635 -5.810 1.00 0.00 H new ATOM 403 N HIS A 31 3.097 6.607 -3.780 1.00 0.00 N ATOM 404 CA HIS A 31 2.479 5.409 -3.224 1.00 0.00 C ATOM 405 C HIS A 31 1.555 5.763 -2.063 1.00 0.00 C ATOM 406 O HIS A 31 0.664 4.991 -1.707 1.00 0.00 O ATOM 407 CB HIS A 31 3.553 4.426 -2.756 1.00 0.00 C ATOM 408 CG HIS A 31 3.007 3.270 -1.976 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.426 2.169 -2.568 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.958 3.047 -0.641 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.042 1.319 -1.633 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.353 1.828 -0.455 1.00 0.00 N ATOM 0 H HIS A 31 4.116 6.580 -3.811 1.00 0.00 H new ATOM 0 HA HIS A 31 1.884 4.940 -4.008 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.090 4.046 -3.625 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.278 4.959 -2.141 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.311 2.032 -3.572 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.326 3.705 0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.556 0.369 -1.803 1.00 0.00 H new ATOM 420 N LEU A 32 1.774 6.934 -1.476 1.00 0.00 N ATOM 421 CA LEU A 32 0.961 7.391 -0.354 1.00 0.00 C ATOM 422 C LEU A 32 -0.210 8.239 -0.839 1.00 0.00 C ATOM 423 O LEU A 32 -1.214 8.386 -0.141 1.00 0.00 O ATOM 424 CB LEU A 32 1.816 8.196 0.627 1.00 0.00 C ATOM 425 CG LEU A 32 3.033 7.473 1.205 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.776 5.977 1.289 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.271 7.757 0.366 1.00 0.00 C ATOM 0 H LEU A 32 2.507 7.584 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 32 0.564 6.513 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.160 9.099 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.182 8.516 1.454 1.00 0.00 H new ATOM 0 HG LEU A 32 3.208 7.848 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.653 5.480 1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.916 5.791 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.574 5.586 0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.127 7.234 0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.106 7.411 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.467 8.829 0.359 1.00 0.00 H new ATOM 439 N ARG A 33 -0.076 8.793 -2.039 1.00 0.00 N ATOM 440 CA ARG A 33 -1.123 9.625 -2.619 1.00 0.00 C ATOM 441 C ARG A 33 -2.415 8.831 -2.792 1.00 0.00 C ATOM 442 O ARG A 33 -3.512 9.386 -2.716 1.00 0.00 O ATOM 443 CB ARG A 33 -0.671 10.185 -3.969 1.00 0.00 C ATOM 444 CG ARG A 33 0.239 11.396 -3.851 1.00 0.00 C ATOM 445 CD ARG A 33 0.157 12.277 -5.088 1.00 0.00 C ATOM 446 NE ARG A 33 -1.093 13.031 -5.141 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.278 14.191 -4.521 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.300 14.727 -3.804 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.444 14.817 -4.616 1.00 0.00 N ATOM 0 H ARG A 33 0.748 8.681 -2.629 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.314 10.453 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.151 9.403 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.550 10.457 -4.553 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.038 11.976 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.268 11.067 -3.705 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.999 12.970 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.245 11.658 -5.981 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.866 12.646 -5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.597 14.248 -3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.445 15.618 -3.329 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.199 14.407 -5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.585 15.708 -4.139 1.00 0.00 H new ATOM 463 N LEU A 34 -2.277 7.531 -3.026 1.00 0.00 N ATOM 464 CA LEU A 34 -3.433 6.660 -3.211 1.00 0.00 C ATOM 465 C LEU A 34 -4.048 6.280 -1.868 1.00 0.00 C ATOM 466 O LEU A 34 -5.254 6.048 -1.769 1.00 0.00 O ATOM 467 CB LEU A 34 -3.028 5.398 -3.975 1.00 0.00 C ATOM 468 CG LEU A 34 -1.985 4.509 -3.297 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.640 3.618 -2.254 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.248 3.669 -4.331 1.00 0.00 C ATOM 0 H LEU A 34 -1.377 7.056 -3.092 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.179 7.204 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.923 4.802 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.644 5.696 -4.951 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.261 5.150 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.882 2.993 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.122 4.237 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.386 2.984 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.509 3.042 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.961 3.037 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.746 4.325 -5.042 1.00 0.00 H new ATOM 482 N HIS A 35 -3.213 6.219 -0.836 1.00 0.00 N ATOM 483 CA HIS A 35 -3.675 5.869 0.503 1.00 0.00 C ATOM 484 C HIS A 35 -4.739 6.852 0.983 1.00 0.00 C ATOM 485 O HIS A 35 -5.699 6.466 1.650 1.00 0.00 O ATOM 486 CB HIS A 35 -2.502 5.850 1.482 1.00 0.00 C ATOM 487 CG HIS A 35 -1.836 4.513 1.593 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.514 3.360 1.929 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.546 4.148 1.409 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.670 2.345 1.948 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.468 2.796 1.636 1.00 0.00 N ATOM 0 H HIS A 35 -2.213 6.407 -0.901 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.117 4.874 0.460 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.765 6.589 1.167 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.857 6.153 2.467 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.512 3.301 2.131 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.271 4.799 1.135 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.920 1.320 2.179 1.00 0.00 H new ATOM 499 N SER A 36 -4.560 8.124 0.642 1.00 0.00 N ATOM 500 CA SER A 36 -5.501 9.163 1.043 1.00 0.00 C ATOM 501 C SER A 36 -6.700 9.204 0.099 1.00 0.00 C ATOM 502 O SER A 36 -7.186 10.277 -0.258 1.00 0.00 O ATOM 503 CB SER A 36 -4.809 10.527 1.066 1.00 0.00 C ATOM 504 OG SER A 36 -5.393 11.379 2.036 1.00 0.00 O ATOM 0 H SER A 36 -3.772 8.460 0.089 1.00 0.00 H new ATOM 0 HA SER A 36 -5.858 8.928 2.046 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.749 10.397 1.283 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.878 10.990 0.082 1.00 0.00 H new ATOM 0 HG SER A 36 -4.932 12.244 2.032 1.00 0.00 H new ATOM 510 N ARG A 37 -7.170 8.027 -0.300 1.00 0.00 N ATOM 511 CA ARG A 37 -8.311 7.927 -1.203 1.00 0.00 C ATOM 512 C ARG A 37 -9.477 7.211 -0.528 1.00 0.00 C ATOM 513 O ARG A 37 -10.619 7.664 -0.598 1.00 0.00 O ATOM 514 CB ARG A 37 -7.913 7.185 -2.481 1.00 0.00 C ATOM 515 CG ARG A 37 -9.091 6.841 -3.377 1.00 0.00 C ATOM 516 CD ARG A 37 -8.826 5.582 -4.187 1.00 0.00 C ATOM 517 NE ARG A 37 -10.060 4.872 -4.514 1.00 0.00 N ATOM 518 CZ ARG A 37 -10.882 5.238 -5.491 1.00 0.00 C ATOM 519 NH1 ARG A 37 -10.604 6.301 -6.233 1.00 0.00 N ATOM 520 NH2 ARG A 37 -11.986 4.540 -5.727 1.00 0.00 N ATOM 0 H ARG A 37 -6.779 7.130 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.628 8.937 -1.461 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -7.207 7.798 -3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.393 6.266 -2.211 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.984 6.702 -2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.292 7.673 -4.052 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.305 5.846 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.166 4.922 -3.625 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.304 4.050 -3.962 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.757 6.840 -6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.237 6.579 -6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.204 3.722 -5.158 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.617 4.822 -6.477 1.00 0.00 H new ATOM 534 N GLU A 38 -9.180 6.091 0.124 1.00 0.00 N ATOM 535 CA GLU A 38 -10.205 5.313 0.809 1.00 0.00 C ATOM 536 C GLU A 38 -10.285 5.698 2.284 1.00 0.00 C ATOM 537 O GLU A 38 -10.109 4.859 3.167 1.00 0.00 O ATOM 538 CB GLU A 38 -9.914 3.816 0.677 1.00 0.00 C ATOM 539 CG GLU A 38 -8.513 3.428 1.118 1.00 0.00 C ATOM 540 CD GLU A 38 -8.256 1.938 0.998 1.00 0.00 C ATOM 541 OE1 GLU A 38 -9.220 1.156 1.134 1.00 0.00 O ATOM 542 OE2 GLU A 38 -7.090 1.554 0.768 1.00 0.00 O ATOM 0 H GLU A 38 -8.239 5.703 0.192 1.00 0.00 H new ATOM 0 HA GLU A 38 -11.165 5.532 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.640 3.260 1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -10.055 3.517 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.783 3.969 0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.363 3.737 2.153 1.00 0.00 H new ATOM 549 N LYS A 39 -10.552 6.974 2.542 1.00 0.00 N ATOM 550 CA LYS A 39 -10.657 7.473 3.908 1.00 0.00 C ATOM 551 C LYS A 39 -11.418 8.794 3.947 1.00 0.00 C ATOM 552 O LYS A 39 -11.436 9.541 2.969 1.00 0.00 O ATOM 553 CB LYS A 39 -9.264 7.656 4.514 1.00 0.00 C ATOM 554 CG LYS A 39 -8.264 8.287 3.561 1.00 0.00 C ATOM 555 CD LYS A 39 -8.243 9.800 3.697 1.00 0.00 C ATOM 556 CE LYS A 39 -7.299 10.247 4.803 1.00 0.00 C ATOM 557 NZ LYS A 39 -7.972 10.269 6.131 1.00 0.00 N ATOM 0 H LYS A 39 -10.700 7.682 1.822 1.00 0.00 H new ATOM 0 HA LYS A 39 -11.208 6.739 4.496 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.344 8.277 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.886 6.685 4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.269 7.889 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.516 8.016 2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.935 10.247 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.249 10.161 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.441 9.576 4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.916 11.241 4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.540 11.004 6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.983 10.476 6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.863 9.342 6.591 1.00 0.00 H new ATOM 571 N SER A 40 -12.044 9.078 5.085 1.00 0.00 N ATOM 572 CA SER A 40 -12.808 10.308 5.251 1.00 0.00 C ATOM 573 C SER A 40 -12.230 11.159 6.378 1.00 0.00 C ATOM 574 O SER A 40 -11.717 10.634 7.366 1.00 0.00 O ATOM 575 CB SER A 40 -14.276 9.987 5.540 1.00 0.00 C ATOM 576 OG SER A 40 -15.119 11.057 5.150 1.00 0.00 O ATOM 0 H SER A 40 -12.037 8.472 5.906 1.00 0.00 H new ATOM 0 HA SER A 40 -12.744 10.874 4.322 1.00 0.00 H new ATOM 0 HB2 SER A 40 -14.565 9.080 5.008 1.00 0.00 H new ATOM 0 HB3 SER A 40 -14.405 9.787 6.604 1.00 0.00 H new ATOM 0 HG SER A 40 -16.052 10.826 5.344 1.00 0.00 H new ATOM 582 N SER A 41 -12.318 12.476 6.221 1.00 0.00 N ATOM 583 CA SER A 41 -11.801 13.401 7.223 1.00 0.00 C ATOM 584 C SER A 41 -12.927 13.937 8.101 1.00 0.00 C ATOM 585 O SER A 41 -14.105 13.710 7.826 1.00 0.00 O ATOM 586 CB SER A 41 -11.069 14.562 6.546 1.00 0.00 C ATOM 587 OG SER A 41 -10.024 14.090 5.714 1.00 0.00 O ATOM 0 H SER A 41 -12.742 12.926 5.410 1.00 0.00 H new ATOM 0 HA SER A 41 -11.099 12.858 7.856 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.774 15.145 5.954 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.661 15.230 7.304 1.00 0.00 H new ATOM 0 HG SER A 41 -9.573 14.851 5.292 1.00 0.00 H new ATOM 593 N GLY A 42 -12.556 14.652 9.159 1.00 0.00 N ATOM 594 CA GLY A 42 -13.546 15.210 10.062 1.00 0.00 C ATOM 595 C GLY A 42 -13.298 14.822 11.506 1.00 0.00 C ATOM 596 O GLY A 42 -12.771 15.604 12.299 1.00 0.00 O ATOM 0 H GLY A 42 -11.588 14.855 9.407 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -13.541 16.297 9.975 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -14.538 14.871 9.763 1.00 0.00 H new ATOM 600 N PRO A 43 -13.683 13.589 11.867 1.00 0.00 N ATOM 601 CA PRO A 43 -13.510 13.072 13.227 1.00 0.00 C ATOM 602 C PRO A 43 -12.045 12.821 13.570 1.00 0.00 C ATOM 603 O PRO A 43 -11.465 11.817 13.159 1.00 0.00 O ATOM 604 CB PRO A 43 -14.288 11.754 13.208 1.00 0.00 C ATOM 605 CG PRO A 43 -14.286 11.335 11.778 1.00 0.00 C ATOM 606 CD PRO A 43 -14.316 12.605 10.974 1.00 0.00 C ATOM 0 HA PRO A 43 -13.861 13.779 13.979 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.813 11.004 13.841 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.304 11.888 13.580 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -13.398 10.747 11.545 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.151 10.710 11.553 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.768 12.501 10.038 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -15.335 12.893 10.716 1.00 0.00 H new ATOM 614 N SER A 44 -11.454 13.740 14.327 1.00 0.00 N ATOM 615 CA SER A 44 -10.055 13.620 14.722 1.00 0.00 C ATOM 616 C SER A 44 -9.774 14.437 15.980 1.00 0.00 C ATOM 617 O SER A 44 -10.234 15.571 16.112 1.00 0.00 O ATOM 618 CB SER A 44 -9.140 14.080 13.586 1.00 0.00 C ATOM 619 OG SER A 44 -8.967 13.055 12.623 1.00 0.00 O ATOM 0 H SER A 44 -11.922 14.575 14.679 1.00 0.00 H new ATOM 0 HA SER A 44 -9.853 12.571 14.938 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.564 14.964 13.109 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.170 14.370 13.991 1.00 0.00 H new ATOM 0 HG SER A 44 -9.713 12.422 12.682 1.00 0.00 H new ATOM 625 N SER A 45 -9.015 13.851 16.901 1.00 0.00 N ATOM 626 CA SER A 45 -8.675 14.522 18.150 1.00 0.00 C ATOM 627 C SER A 45 -7.660 15.635 17.910 1.00 0.00 C ATOM 628 O SER A 45 -6.457 15.441 18.079 1.00 0.00 O ATOM 629 CB SER A 45 -8.117 13.516 19.158 1.00 0.00 C ATOM 630 OG SER A 45 -8.041 14.082 20.455 1.00 0.00 O ATOM 0 H SER A 45 -8.624 12.914 16.806 1.00 0.00 H new ATOM 0 HA SER A 45 -9.585 14.965 18.555 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.751 12.630 19.181 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.126 13.191 18.841 1.00 0.00 H new ATOM 0 HG SER A 45 -7.683 13.419 21.081 1.00 0.00 H new ATOM 636 N GLY A 46 -8.155 16.804 17.513 1.00 0.00 N ATOM 637 CA GLY A 46 -7.279 17.932 17.255 1.00 0.00 C ATOM 638 C GLY A 46 -7.070 18.177 15.774 1.00 0.00 C ATOM 639 O GLY A 46 -6.091 17.683 15.217 1.00 0.00 O ATOM 0 H GLY A 46 -9.147 16.990 17.366 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.700 18.827 17.712 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.314 17.755 17.731 1.00 0.00 H new TER 643 GLY A 46 HETATM 644 ZN ZN A 201 1.638 1.813 1.759 1.00 0.00 ZN