USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 445 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 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Set 1.1: A 38 LYS NZ :NH3+ -158:sc= -0.0033 (180deg=0.0558) USER MOD Set 1.2: A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 1 MET N :NH3+ -155:sc= -0.888 (180deg=-1.97) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -122:sc= 0.481 (180deg=-1.01) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.0165 F(o=-0.82,f=-0.017) USER MOD Single : A 5 ASN : amide:sc= -0.973 K(o=-0.97,f=-3.9!) USER MOD Single : A 8 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.23) USER MOD Single : A 9 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.086) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.271 X(o=-0.27,f=-0.0071) USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.11 (180deg=-0.807) USER MOD Single : A 27 ASN : amide:sc= -2.78 K(o=-2.8,f=-8.9!) USER MOD Single : A 33 LYS NZ :NH3+ -112:sc= 0 (180deg=-1.05) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -2.58! C(o=-3.7!,f=-2.6!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc=-0.000852 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc= -0.643 K(o=-0.64,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.548 -6.234 6.704 1.00 0.00 N ATOM 2 CA MET A 1 -9.513 -7.278 6.798 1.00 0.00 C ATOM 3 C MET A 1 -9.144 -7.509 8.256 1.00 0.00 C ATOM 4 O MET A 1 -8.956 -8.645 8.693 1.00 0.00 O ATOM 5 CB MET A 1 -8.306 -6.910 5.945 1.00 0.00 C ATOM 6 CG MET A 1 -8.657 -6.918 4.478 1.00 0.00 C ATOM 7 SD MET A 1 -7.166 -6.395 3.557 1.00 0.00 S ATOM 8 CE MET A 1 -7.701 -4.764 3.007 1.00 0.00 C ATOM 0 H1 MET A 1 -11.091 -6.361 5.826 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.188 -6.305 7.520 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.097 -5.297 6.699 1.00 0.00 H new ATOM 0 HA MET A 1 -9.904 -8.217 6.405 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.942 -5.923 6.230 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.496 -7.614 6.132 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.973 -7.913 4.164 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.488 -6.242 4.278 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.906 -4.297 2.425 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.593 -4.863 2.389 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.928 -4.144 3.874 1.00 0.00 H new ATOM 20 N GLN A 2 -8.890 -6.411 8.964 1.00 0.00 N ATOM 21 CA GLN A 2 -8.320 -6.484 10.303 1.00 0.00 C ATOM 22 C GLN A 2 -9.240 -5.802 11.309 1.00 0.00 C ATOM 23 O GLN A 2 -9.669 -4.665 11.108 1.00 0.00 O ATOM 24 CB GLN A 2 -6.904 -5.908 10.373 1.00 0.00 C ATOM 25 CG GLN A 2 -6.279 -5.988 11.753 1.00 0.00 C ATOM 26 CD GLN A 2 -4.931 -5.315 11.832 1.00 0.00 C ATOM 27 OE1 GLN A 2 -4.875 -4.096 11.299 1.00 0.00 O flip ATOM 28 NE2 GLN A 2 -3.968 -5.846 12.378 1.00 0.00 N flip ATOM 0 H GLN A 2 -9.070 -5.463 8.632 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.236 -7.540 10.561 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -6.269 -6.441 9.665 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.930 -4.866 10.056 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.951 -5.528 12.477 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.173 -7.035 12.037 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.058 -6.782 12.773 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.078 -5.351 12.437 1.00 0.00 H new ATOM 37 N ARG A 3 -9.695 -6.583 12.285 1.00 0.00 N ATOM 38 CA ARG A 3 -10.721 -6.126 13.212 1.00 0.00 C ATOM 39 C ARG A 3 -12.010 -5.804 12.462 1.00 0.00 C ATOM 40 O ARG A 3 -12.870 -5.081 12.966 1.00 0.00 O ATOM 41 CB ARG A 3 -10.261 -4.896 14.005 1.00 0.00 C ATOM 42 CG ARG A 3 -10.587 -4.941 15.491 1.00 0.00 C ATOM 43 CD ARG A 3 -9.369 -5.180 16.317 1.00 0.00 C ATOM 44 NE ARG A 3 -9.267 -4.242 17.426 1.00 0.00 N ATOM 45 CZ ARG A 3 -8.227 -4.209 18.262 1.00 0.00 C ATOM 46 NH1 ARG A 3 -7.306 -5.169 18.264 1.00 0.00 N ATOM 47 NH2 ARG A 3 -8.139 -3.222 19.154 1.00 0.00 N ATOM 0 H ARG A 3 -9.368 -7.535 12.453 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.906 -6.935 13.919 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.183 -4.786 13.886 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.722 -4.008 13.572 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.051 -4.001 15.790 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.315 -5.730 15.680 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.389 -6.199 16.705 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.483 -5.095 15.688 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.027 -3.578 17.571 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.385 -5.953 17.617 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.520 -5.121 18.913 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.862 -2.503 19.192 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.349 -3.186 19.798 1.00 0.00 H new ATOM 61 N GLY A 4 -12.221 -6.519 11.360 1.00 0.00 N ATOM 62 CA GLY A 4 -13.501 -6.486 10.665 1.00 0.00 C ATOM 63 C GLY A 4 -13.326 -5.938 9.253 1.00 0.00 C ATOM 64 O GLY A 4 -12.956 -4.778 9.066 1.00 0.00 O ATOM 0 H GLY A 4 -11.523 -7.126 10.931 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.925 -7.489 10.622 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.206 -5.865 11.218 1.00 0.00 H new ATOM 68 N ASN A 5 -13.795 -6.712 8.279 1.00 0.00 N ATOM 69 CA ASN A 5 -13.883 -6.239 6.904 1.00 0.00 C ATOM 70 C ASN A 5 -14.893 -5.102 6.797 1.00 0.00 C ATOM 71 O ASN A 5 -15.191 -4.427 7.783 1.00 0.00 O ATOM 72 CB ASN A 5 -14.127 -7.388 5.928 1.00 0.00 C ATOM 73 CG ASN A 5 -15.498 -8.020 6.077 1.00 0.00 C ATOM 74 OD1 ASN A 5 -16.508 -7.458 5.628 1.00 0.00 O ATOM 75 ND2 ASN A 5 -15.541 -9.197 6.701 1.00 0.00 N ATOM 0 H ASN A 5 -14.120 -7.669 8.418 1.00 0.00 H new ATOM 0 HA ASN A 5 -12.921 -5.821 6.608 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -14.013 -7.020 4.908 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -13.364 -8.152 6.078 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -16.433 -9.675 6.826 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -14.682 -9.619 7.053 1.00 0.00 H new ATOM 82 N PHE A 6 -15.240 -4.764 5.558 1.00 0.00 N ATOM 83 CA PHE A 6 -16.008 -3.555 5.285 1.00 0.00 C ATOM 84 C PHE A 6 -17.430 -3.698 5.819 1.00 0.00 C ATOM 85 O PHE A 6 -18.317 -4.202 5.128 1.00 0.00 O ATOM 86 CB PHE A 6 -16.070 -3.189 3.780 1.00 0.00 C ATOM 87 CG PHE A 6 -14.786 -3.495 3.063 1.00 0.00 C ATOM 88 CD1 PHE A 6 -13.620 -2.910 3.562 1.00 0.00 C ATOM 89 CD2 PHE A 6 -14.717 -4.298 1.925 1.00 0.00 C ATOM 90 CE1 PHE A 6 -12.389 -3.167 2.980 1.00 0.00 C ATOM 91 CE2 PHE A 6 -13.485 -4.571 1.322 1.00 0.00 C ATOM 92 CZ PHE A 6 -12.316 -4.024 1.880 1.00 0.00 C ATOM 0 H PHE A 6 -15.002 -5.309 4.730 1.00 0.00 H new ATOM 0 HA PHE A 6 -15.484 -2.747 5.795 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -16.886 -3.737 3.309 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -16.297 -2.128 3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.679 -2.248 4.413 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -15.622 -4.712 1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.494 -2.709 3.374 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.432 -5.193 0.441 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.354 -4.269 1.454 1.00 0.00 H new ATOM 102 N ARG A 7 -17.579 -3.446 7.116 1.00 0.00 N ATOM 103 CA ARG A 7 -18.819 -3.758 7.815 1.00 0.00 C ATOM 104 C ARG A 7 -19.081 -2.734 8.914 1.00 0.00 C ATOM 105 O ARG A 7 -18.234 -1.887 9.203 1.00 0.00 O ATOM 106 CB ARG A 7 -18.790 -5.169 8.417 1.00 0.00 C ATOM 107 CG ARG A 7 -18.781 -6.295 7.392 1.00 0.00 C ATOM 108 CD ARG A 7 -19.737 -7.380 7.758 1.00 0.00 C ATOM 109 NE ARG A 7 -19.158 -8.704 7.577 1.00 0.00 N ATOM 110 CZ ARG A 7 -19.247 -9.392 6.437 1.00 0.00 C ATOM 111 NH1 ARG A 7 -19.702 -8.831 5.320 1.00 0.00 N ATOM 112 NH2 ARG A 7 -18.819 -10.654 6.404 1.00 0.00 N ATOM 0 H ARG A 7 -16.857 -3.027 7.703 1.00 0.00 H new ATOM 0 HA ARG A 7 -19.626 -3.719 7.083 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -17.906 -5.263 9.048 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -19.658 -5.292 9.064 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -19.040 -5.897 6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -17.775 -6.707 7.313 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -20.043 -7.258 8.797 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -20.636 -7.291 7.148 1.00 0.00 H new ATOM 0 HE ARG A 7 -18.660 -9.126 8.360 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -19.993 -7.853 5.322 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -19.760 -9.379 4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -18.429 -11.082 7.244 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -18.881 -11.191 5.539 1.00 0.00 H new ATOM 126 N ASN A 8 -20.153 -2.968 9.666 1.00 0.00 N ATOM 127 CA ASN A 8 -20.408 -2.216 10.887 1.00 0.00 C ATOM 128 C ASN A 8 -20.776 -0.773 10.556 1.00 0.00 C ATOM 129 O ASN A 8 -20.087 -0.108 9.781 1.00 0.00 O ATOM 130 CB ASN A 8 -19.260 -2.355 11.885 1.00 0.00 C ATOM 131 CG ASN A 8 -18.632 -3.736 11.887 1.00 0.00 C ATOM 132 OD1 ASN A 8 -19.237 -4.707 12.364 1.00 0.00 O ATOM 133 ND2 ASN A 8 -17.419 -3.834 11.344 1.00 0.00 N ATOM 0 H ASN A 8 -20.858 -3.673 9.450 1.00 0.00 H new ATOM 0 HA ASN A 8 -21.273 -2.643 11.394 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.494 -1.615 11.653 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -19.628 -2.129 12.886 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -16.948 -4.738 11.308 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -16.962 -3.005 10.964 1.00 0.00 H new ATOM 140 N GLN A 9 -21.727 -0.239 11.317 1.00 0.00 N ATOM 141 CA GLN A 9 -22.022 1.187 11.279 1.00 0.00 C ATOM 142 C GLN A 9 -21.405 1.889 12.484 1.00 0.00 C ATOM 143 O GLN A 9 -20.443 1.399 13.076 1.00 0.00 O ATOM 144 CB GLN A 9 -23.522 1.477 11.181 1.00 0.00 C ATOM 145 CG GLN A 9 -23.935 2.125 9.873 1.00 0.00 C ATOM 146 CD GLN A 9 -25.382 2.553 9.856 1.00 0.00 C ATOM 147 OE1 GLN A 9 -26.164 2.169 8.991 1.00 0.00 O ATOM 148 NE2 GLN A 9 -25.755 3.325 10.874 1.00 0.00 N ATOM 0 H GLN A 9 -22.305 -0.773 11.966 1.00 0.00 H new ATOM 0 HA GLN A 9 -21.571 1.585 10.370 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -24.072 0.544 11.303 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -23.812 2.128 12.006 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -23.303 2.994 9.689 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -23.760 1.425 9.056 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -25.069 3.619 11.569 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -26.727 3.622 10.959 1.00 0.00 H new ATOM 157 N ARG A 10 -21.830 3.132 12.699 1.00 0.00 N ATOM 158 CA ARG A 10 -21.169 4.007 13.659 1.00 0.00 C ATOM 159 C ARG A 10 -19.728 4.271 13.231 1.00 0.00 C ATOM 160 O ARG A 10 -19.353 4.015 12.086 1.00 0.00 O ATOM 161 CB ARG A 10 -21.190 3.414 15.074 1.00 0.00 C ATOM 162 CG ARG A 10 -22.455 2.641 15.418 1.00 0.00 C ATOM 163 CD ARG A 10 -22.155 1.428 16.232 1.00 0.00 C ATOM 164 NE ARG A 10 -21.250 1.718 17.334 1.00 0.00 N ATOM 165 CZ ARG A 10 -21.638 2.319 18.461 1.00 0.00 C ATOM 166 NH1 ARG A 10 -22.924 2.518 18.736 1.00 0.00 N ATOM 167 NH2 ARG A 10 -20.718 2.680 19.356 1.00 0.00 N ATOM 0 H ARG A 10 -22.627 3.553 12.222 1.00 0.00 H new ATOM 0 HA ARG A 10 -21.720 4.947 13.679 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -20.332 2.751 15.189 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -21.067 4.223 15.795 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -23.139 3.288 15.967 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -22.963 2.347 14.500 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -23.085 1.017 16.626 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -21.714 0.663 15.593 1.00 0.00 H new ATOM 0 HE ARG A 10 -20.271 1.449 17.241 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -23.640 2.209 18.079 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -23.194 2.980 19.604 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.731 2.496 19.175 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.001 3.140 20.221 1.00 0.00 H new ATOM 181 N LYS A 11 -18.999 4.978 14.090 1.00 0.00 N ATOM 182 CA LYS A 11 -17.699 5.523 13.717 1.00 0.00 C ATOM 183 C LYS A 11 -17.036 6.187 14.915 1.00 0.00 C ATOM 184 O LYS A 11 -17.455 7.244 15.379 1.00 0.00 O ATOM 185 CB LYS A 11 -17.819 6.543 12.582 1.00 0.00 C ATOM 186 CG LYS A 11 -18.755 7.711 12.895 1.00 0.00 C ATOM 187 CD LYS A 11 -19.547 8.180 11.690 1.00 0.00 C ATOM 188 CE LYS A 11 -20.521 7.201 11.172 1.00 0.00 C ATOM 189 NZ LYS A 11 -21.739 7.147 11.990 1.00 0.00 N ATOM 0 H LYS A 11 -19.286 5.186 15.046 1.00 0.00 H new ATOM 0 HA LYS A 11 -17.088 4.689 13.372 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.828 6.935 12.353 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.175 6.035 11.686 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -19.447 7.413 13.683 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.169 8.544 13.283 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -20.078 9.094 11.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.850 8.436 10.892 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.785 7.461 10.147 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.061 6.213 11.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -22.351 6.377 11.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -21.483 6.974 12.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -22.247 8.051 11.916 1.00 0.00 H new ATOM 203 N ILE A 12 -15.973 5.551 15.403 1.00 0.00 N ATOM 204 CA ILE A 12 -15.343 5.973 16.646 1.00 0.00 C ATOM 205 C ILE A 12 -13.838 6.161 16.430 1.00 0.00 C ATOM 206 O ILE A 12 -13.240 7.085 16.983 1.00 0.00 O ATOM 207 CB ILE A 12 -15.642 4.984 17.823 1.00 0.00 C ATOM 208 CG1 ILE A 12 -15.851 3.536 17.317 1.00 0.00 C ATOM 209 CG2 ILE A 12 -16.801 5.457 18.730 1.00 0.00 C ATOM 210 CD1 ILE A 12 -16.221 2.515 18.421 1.00 0.00 C ATOM 0 H ILE A 12 -15.534 4.746 14.957 1.00 0.00 H new ATOM 0 HA ILE A 12 -15.773 6.931 16.938 1.00 0.00 H new ATOM 0 HB ILE A 12 -14.753 4.981 18.453 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -16.639 3.538 16.564 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -14.939 3.202 16.823 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -16.960 4.730 19.526 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -16.550 6.424 19.166 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -17.711 5.551 18.138 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -16.348 1.528 17.976 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -15.424 2.478 19.164 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -17.151 2.819 18.901 1.00 0.00 H new ATOM 222 N ILE A 13 -13.215 5.125 15.876 1.00 0.00 N ATOM 223 CA ILE A 13 -11.761 5.038 15.846 1.00 0.00 C ATOM 224 C ILE A 13 -11.308 4.097 14.735 1.00 0.00 C ATOM 225 O ILE A 13 -11.477 2.880 14.831 1.00 0.00 O ATOM 226 CB ILE A 13 -11.214 4.588 17.254 1.00 0.00 C ATOM 227 CG1 ILE A 13 -9.674 4.770 17.281 1.00 0.00 C ATOM 228 CG2 ILE A 13 -11.638 3.152 17.627 1.00 0.00 C ATOM 229 CD1 ILE A 13 -9.174 5.859 18.261 1.00 0.00 C ATOM 0 H ILE A 13 -13.695 4.336 15.443 1.00 0.00 H new ATOM 0 HA ILE A 13 -11.347 6.023 15.629 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.661 5.224 18.018 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.213 3.819 17.548 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.332 5.019 16.276 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.233 2.896 18.606 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -12.726 3.090 17.657 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -11.255 2.454 16.882 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.087 5.918 18.215 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.602 6.822 17.984 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -9.481 5.604 19.275 1.00 0.00 H new ATOM 241 N LYS A 14 -10.536 4.647 13.802 1.00 0.00 N ATOM 242 CA LYS A 14 -9.822 3.832 12.826 1.00 0.00 C ATOM 243 C LYS A 14 -8.573 4.556 12.340 1.00 0.00 C ATOM 244 O LYS A 14 -8.416 5.761 12.532 1.00 0.00 O ATOM 245 CB LYS A 14 -10.702 3.489 11.622 1.00 0.00 C ATOM 246 CG LYS A 14 -11.384 4.701 10.987 1.00 0.00 C ATOM 247 CD LYS A 14 -12.809 4.421 10.549 1.00 0.00 C ATOM 248 CE LYS A 14 -13.790 4.349 11.648 1.00 0.00 C ATOM 249 NZ LYS A 14 -14.525 3.078 11.650 1.00 0.00 N ATOM 0 H LYS A 14 -10.389 5.651 13.702 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.542 2.905 13.326 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.091 2.992 10.868 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.466 2.777 11.934 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.385 5.525 11.701 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.803 5.027 10.125 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.120 5.200 9.853 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.828 3.479 10.002 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.276 4.471 12.601 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.495 5.175 11.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.203 3.070 12.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.038 2.972 10.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.856 2.290 11.762 1.00 0.00 H new ATOM 263 N CYS A 15 -7.728 3.816 11.631 1.00 0.00 N ATOM 264 CA CYS A 15 -6.584 4.417 10.946 1.00 0.00 C ATOM 265 C CYS A 15 -7.069 5.401 9.886 1.00 0.00 C ATOM 266 O CYS A 15 -7.558 4.992 8.827 1.00 0.00 O ATOM 267 CB CYS A 15 -5.703 3.323 10.347 1.00 0.00 C ATOM 268 SG CYS A 15 -4.099 3.875 9.732 1.00 0.00 S ATOM 0 H CYS A 15 -7.810 2.806 11.514 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.979 4.974 11.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.539 2.556 11.104 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.245 2.851 9.528 1.00 0.00 H new ATOM 273 N PHE A 16 -6.555 6.631 9.990 1.00 0.00 N ATOM 274 CA PHE A 16 -6.915 7.678 9.050 1.00 0.00 C ATOM 275 C PHE A 16 -6.277 7.443 7.685 1.00 0.00 C ATOM 276 O PHE A 16 -6.572 8.169 6.727 1.00 0.00 O ATOM 277 CB PHE A 16 -6.536 9.104 9.537 1.00 0.00 C ATOM 278 CG PHE A 16 -7.510 9.638 10.547 1.00 0.00 C ATOM 279 CD1 PHE A 16 -7.549 9.212 11.875 1.00 0.00 C ATOM 280 CD2 PHE A 16 -8.403 10.623 10.117 1.00 0.00 C ATOM 281 CE1 PHE A 16 -8.506 9.721 12.758 1.00 0.00 C ATOM 282 CE2 PHE A 16 -9.358 11.143 10.976 1.00 0.00 C ATOM 283 CZ PHE A 16 -9.431 10.669 12.288 1.00 0.00 C ATOM 0 H PHE A 16 -5.894 6.917 10.712 1.00 0.00 H new ATOM 0 HA PHE A 16 -8.001 7.627 8.972 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -5.538 9.083 9.974 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -6.496 9.779 8.682 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.833 8.482 12.224 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.348 10.984 9.101 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -8.534 9.391 13.786 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.040 11.908 10.634 1.00 0.00 H new ATOM 0 HZ PHE A 16 -10.205 11.034 12.947 1.00 0.00 H new ATOM 293 N ASN A 17 -5.223 6.636 7.664 1.00 0.00 N ATOM 294 CA ASN A 17 -4.224 6.706 6.590 1.00 0.00 C ATOM 295 C ASN A 17 -4.559 5.695 5.504 1.00 0.00 C ATOM 296 O ASN A 17 -4.712 6.040 4.334 1.00 0.00 O ATOM 297 CB ASN A 17 -2.817 6.561 7.171 1.00 0.00 C ATOM 298 CG ASN A 17 -1.719 6.851 6.169 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.225 7.989 6.083 1.00 0.00 O ATOM 300 ND2 ASN A 17 -1.500 5.902 5.252 1.00 0.00 N ATOM 0 H ASN A 17 -5.033 5.927 8.372 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.248 7.684 6.109 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.711 7.236 8.020 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.692 5.548 7.552 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.909 6.100 4.445 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.924 4.981 5.360 1.00 0.00 H new ATOM 307 N CYS A 18 -4.765 4.447 5.927 1.00 0.00 N ATOM 308 CA CYS A 18 -5.295 3.426 5.032 1.00 0.00 C ATOM 309 C CYS A 18 -6.817 3.435 5.052 1.00 0.00 C ATOM 310 O CYS A 18 -7.474 2.998 4.110 1.00 0.00 O ATOM 311 CB CYS A 18 -4.723 2.049 5.345 1.00 0.00 C ATOM 312 SG CYS A 18 -4.966 1.486 7.045 1.00 0.00 S ATOM 0 H CYS A 18 -4.574 4.124 6.875 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.977 3.666 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.176 1.323 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.654 2.060 5.132 1.00 0.00 H new ATOM 317 N GLY A 19 -7.371 3.928 6.157 1.00 0.00 N ATOM 318 CA GLY A 19 -8.814 3.922 6.351 1.00 0.00 C ATOM 319 C GLY A 19 -9.219 2.803 7.304 1.00 0.00 C ATOM 320 O GLY A 19 -10.277 2.860 7.933 1.00 0.00 O ATOM 0 H GLY A 19 -6.842 4.335 6.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.137 4.883 6.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.315 3.791 5.392 1.00 0.00 H new ATOM 324 N LYS A 20 -8.473 1.703 7.243 1.00 0.00 N ATOM 325 CA LYS A 20 -8.880 0.469 7.903 1.00 0.00 C ATOM 326 C LYS A 20 -8.728 0.596 9.413 1.00 0.00 C ATOM 327 O LYS A 20 -8.269 1.617 9.924 1.00 0.00 O ATOM 328 CB LYS A 20 -8.059 -0.729 7.418 1.00 0.00 C ATOM 329 CG LYS A 20 -8.638 -1.413 6.179 1.00 0.00 C ATOM 330 CD LYS A 20 -9.427 -2.667 6.504 1.00 0.00 C ATOM 331 CE LYS A 20 -10.844 -2.434 6.843 1.00 0.00 C ATOM 332 NZ LYS A 20 -11.228 -3.094 8.097 1.00 0.00 N ATOM 0 H LYS A 20 -7.585 1.642 6.744 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.927 0.300 7.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.044 -0.397 7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.987 -1.459 8.224 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.284 -0.711 5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.825 -1.669 5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.378 -3.342 5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.947 -3.176 7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.024 -1.362 6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.475 -2.800 6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.016 -3.749 7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.416 -3.624 8.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.525 -2.377 8.790 1.00 0.00 H new ATOM 346 N GLU A 21 -9.234 -0.408 10.125 1.00 0.00 N ATOM 347 CA GLU A 21 -9.327 -0.336 11.578 1.00 0.00 C ATOM 348 C GLU A 21 -8.517 -1.456 12.219 1.00 0.00 C ATOM 349 O GLU A 21 -8.291 -2.504 11.612 1.00 0.00 O ATOM 350 CB GLU A 21 -10.813 -0.440 11.948 1.00 0.00 C ATOM 351 CG GLU A 21 -11.529 -1.657 12.073 1.00 0.00 C ATOM 352 CD GLU A 21 -12.861 -1.602 12.762 1.00 0.00 C ATOM 353 OE1 GLU A 21 -13.804 -0.933 12.376 1.00 0.00 O ATOM 354 OE2 GLU A 21 -12.878 -2.280 13.812 1.00 0.00 O ATOM 0 H GLU A 21 -9.584 -1.276 9.720 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.916 0.604 11.947 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.922 0.073 12.903 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -11.350 0.151 11.206 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.683 -2.063 11.073 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.899 -2.366 12.611 1.00 0.00 H new ATOM 361 N GLY A 22 -7.867 -1.117 13.331 1.00 0.00 N ATOM 362 CA GLY A 22 -7.011 -2.063 14.029 1.00 0.00 C ATOM 363 C GLY A 22 -5.557 -1.600 13.998 1.00 0.00 C ATOM 364 O GLY A 22 -4.651 -2.355 14.360 1.00 0.00 O ATOM 0 H GLY A 22 -7.919 -0.195 13.764 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.343 -2.167 15.062 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.095 -3.046 13.567 1.00 0.00 H new ATOM 368 N HIS A 23 -5.375 -0.298 13.803 1.00 0.00 N ATOM 369 CA HIS A 23 -4.081 0.336 14.045 1.00 0.00 C ATOM 370 C HIS A 23 -4.173 1.832 13.769 1.00 0.00 C ATOM 371 O HIS A 23 -5.213 2.335 13.343 1.00 0.00 O ATOM 372 CB HIS A 23 -2.926 -0.275 13.218 1.00 0.00 C ATOM 373 CG HIS A 23 -3.109 -0.093 11.736 1.00 0.00 C ATOM 374 ND1 HIS A 23 -3.953 -0.854 10.968 1.00 0.00 N ATOM 375 CD2 HIS A 23 -2.735 0.954 10.955 1.00 0.00 C ATOM 376 CE1 HIS A 23 -4.067 -0.302 9.769 1.00 0.00 C ATOM 377 NE2 HIS A 23 -3.368 0.812 9.746 1.00 0.00 N ATOM 0 H HIS A 23 -6.104 0.338 13.479 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.844 0.155 15.093 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.985 0.184 13.522 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.849 -1.339 13.442 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -4.419 -1.709 11.272 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.063 1.752 11.235 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.640 -0.701 8.945 1.00 0.00 H new ATOM 385 N ILE A 24 -3.172 2.561 14.264 1.00 0.00 N ATOM 386 CA ILE A 24 -3.128 4.003 14.076 1.00 0.00 C ATOM 387 C ILE A 24 -2.142 4.373 12.976 1.00 0.00 C ATOM 388 O ILE A 24 -1.267 3.595 12.604 1.00 0.00 O ATOM 389 CB ILE A 24 -2.786 4.724 15.436 1.00 0.00 C ATOM 390 CG1 ILE A 24 -1.397 4.247 15.930 1.00 0.00 C ATOM 391 CG2 ILE A 24 -3.883 4.534 16.504 1.00 0.00 C ATOM 392 CD1 ILE A 24 -0.962 4.839 17.292 1.00 0.00 C ATOM 0 H ILE A 24 -2.389 2.177 14.793 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.112 4.346 13.758 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.748 5.798 15.256 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.407 3.160 16.007 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.650 4.507 15.180 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.594 5.052 17.419 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.824 4.944 16.137 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.008 3.471 16.712 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.021 4.451 17.560 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.916 5.926 17.218 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.684 4.558 18.058 1.00 0.00 H new ATOM 404 N ALA A 25 -2.222 5.627 12.538 1.00 0.00 N ATOM 405 CA ALA A 25 -1.556 6.020 11.287 1.00 0.00 C ATOM 406 C ALA A 25 -0.092 6.331 11.544 1.00 0.00 C ATOM 407 O ALA A 25 0.758 6.167 10.665 1.00 0.00 O ATOM 408 CB ALA A 25 -2.299 7.237 10.725 1.00 0.00 C ATOM 0 H ALA A 25 -2.726 6.376 13.012 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.585 5.207 10.561 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.828 7.553 9.794 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.339 6.972 10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.260 8.053 11.447 1.00 0.00 H new ATOM 414 N LYS A 26 0.233 6.502 12.827 1.00 0.00 N ATOM 415 CA LYS A 26 1.614 6.684 13.247 1.00 0.00 C ATOM 416 C LYS A 26 2.449 5.461 12.881 1.00 0.00 C ATOM 417 O LYS A 26 3.679 5.522 12.852 1.00 0.00 O ATOM 418 CB LYS A 26 1.724 6.931 14.753 1.00 0.00 C ATOM 419 CG LYS A 26 2.741 8.008 15.132 1.00 0.00 C ATOM 420 CD LYS A 26 2.111 9.209 15.811 1.00 0.00 C ATOM 421 CE LYS A 26 1.255 10.035 14.939 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.167 9.693 15.076 1.00 0.00 N ATOM 0 H LYS A 26 -0.445 6.517 13.589 1.00 0.00 H new ATOM 0 HA LYS A 26 1.993 7.562 12.724 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.745 7.219 15.136 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.997 5.998 15.245 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.490 7.575 15.795 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.263 8.338 14.234 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.516 8.861 16.655 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.904 9.836 16.217 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.399 11.088 15.182 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.561 9.903 13.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.748 10.513 14.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.393 8.892 14.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.368 9.431 16.062 1.00 0.00 H new ATOM 436 N ASN A 27 1.789 4.302 12.900 1.00 0.00 N ATOM 437 CA ASN A 27 2.469 3.036 12.694 1.00 0.00 C ATOM 438 C ASN A 27 2.071 2.396 11.373 1.00 0.00 C ATOM 439 O ASN A 27 2.168 1.182 11.193 1.00 0.00 O ATOM 440 CB ASN A 27 2.292 2.108 13.903 1.00 0.00 C ATOM 441 CG ASN A 27 0.881 1.567 14.033 1.00 0.00 C ATOM 442 OD1 ASN A 27 -0.032 2.281 14.476 1.00 0.00 O ATOM 443 ND2 ASN A 27 0.714 0.275 13.750 1.00 0.00 N ATOM 0 H ASN A 27 0.784 4.221 13.056 1.00 0.00 H new ATOM 0 HA ASN A 27 3.539 3.230 12.616 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.989 1.274 13.819 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.552 2.651 14.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.194 -0.166 13.896 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.494 -0.273 13.387 1.00 0.00 H new ATOM 450 N CYS A 28 1.675 3.240 10.426 1.00 0.00 N ATOM 451 CA CYS A 28 1.084 2.749 9.180 1.00 0.00 C ATOM 452 C CYS A 28 2.118 2.813 8.058 1.00 0.00 C ATOM 453 O CYS A 28 2.114 3.741 7.249 1.00 0.00 O ATOM 454 CB CYS A 28 -0.175 3.547 8.847 1.00 0.00 C ATOM 455 SG CYS A 28 -1.181 2.867 7.512 1.00 0.00 S ATOM 0 H CYS A 28 1.750 4.255 10.492 1.00 0.00 H new ATOM 0 HA CYS A 28 0.787 1.707 9.298 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.790 3.618 9.744 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.117 4.563 8.580 1.00 0.00 H new ATOM 460 N ARG A 29 2.854 1.715 7.891 1.00 0.00 N ATOM 461 CA ARG A 29 3.519 1.442 6.611 1.00 0.00 C ATOM 462 C ARG A 29 2.609 0.602 5.727 1.00 0.00 C ATOM 463 O ARG A 29 2.822 -0.593 5.506 1.00 0.00 O ATOM 464 CB ARG A 29 4.873 0.769 6.810 1.00 0.00 C ATOM 465 CG ARG A 29 4.986 -0.094 8.061 1.00 0.00 C ATOM 466 CD ARG A 29 5.527 0.681 9.214 1.00 0.00 C ATOM 467 NE ARG A 29 5.377 -0.033 10.474 1.00 0.00 N ATOM 468 CZ ARG A 29 5.452 0.563 11.666 1.00 0.00 C ATOM 469 NH1 ARG A 29 5.871 1.819 11.790 1.00 0.00 N ATOM 470 NH2 ARG A 29 5.153 -0.134 12.763 1.00 0.00 N ATOM 0 H ARG A 29 3.006 1.009 8.611 1.00 0.00 H new ATOM 0 HA ARG A 29 3.711 2.393 6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.085 0.149 5.939 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.643 1.540 6.848 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.005 -0.493 8.318 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.634 -0.947 7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.582 0.895 9.043 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.013 1.640 9.278 1.00 0.00 H new ATOM 0 HE ARG A 29 5.206 -1.038 10.444 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.144 2.350 10.963 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.919 2.252 12.712 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.871 -1.111 12.685 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.206 0.310 13.680 1.00 0.00 H new ATOM 484 N ALA A 30 1.489 1.212 5.356 1.00 0.00 N ATOM 485 CA ALA A 30 0.451 0.512 4.599 1.00 0.00 C ATOM 486 C ALA A 30 0.958 0.122 3.223 1.00 0.00 C ATOM 487 O ALA A 30 1.788 0.829 2.643 1.00 0.00 O ATOM 488 CB ALA A 30 -0.760 1.453 4.506 1.00 0.00 C ATOM 0 H ALA A 30 1.274 2.187 5.565 1.00 0.00 H new ATOM 0 HA ALA A 30 0.167 -0.414 5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.558 0.965 3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.113 1.691 5.509 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.469 2.371 3.996 1.00 0.00 H new ATOM 494 N PRO A 31 0.570 -1.083 2.728 1.00 0.00 N ATOM 495 CA PRO A 31 1.354 -1.705 1.676 1.00 0.00 C ATOM 496 C PRO A 31 1.320 -0.843 0.416 1.00 0.00 C ATOM 497 O PRO A 31 0.677 0.203 0.377 1.00 0.00 O ATOM 498 CB PRO A 31 0.738 -3.097 1.660 1.00 0.00 C ATOM 499 CG PRO A 31 -0.667 -2.891 2.225 1.00 0.00 C ATOM 500 CD PRO A 31 -0.543 -1.841 3.286 1.00 0.00 C ATOM 0 HA PRO A 31 2.433 -1.793 1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.705 -3.507 0.650 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.314 -3.794 2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.358 -2.575 1.444 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -1.059 -3.819 2.640 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.448 -1.243 3.394 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.318 -2.259 4.267 1.00 0.00 H new ATOM 508 N ARG A 32 2.220 -1.172 -0.510 1.00 0.00 N ATOM 509 CA ARG A 32 2.320 -0.433 -1.761 1.00 0.00 C ATOM 510 C ARG A 32 2.447 -1.395 -2.937 1.00 0.00 C ATOM 511 O ARG A 32 2.257 -2.602 -2.796 1.00 0.00 O ATOM 512 CB ARG A 32 3.511 0.535 -1.752 1.00 0.00 C ATOM 513 CG ARG A 32 3.289 1.805 -0.944 1.00 0.00 C ATOM 514 CD ARG A 32 2.895 2.950 -1.814 1.00 0.00 C ATOM 515 NE ARG A 32 2.280 4.030 -1.055 1.00 0.00 N ATOM 516 CZ ARG A 32 2.977 5.025 -0.502 1.00 0.00 C ATOM 517 NH1 ARG A 32 4.305 4.995 -0.444 1.00 0.00 N ATOM 518 NH2 ARG A 32 2.325 6.048 0.050 1.00 0.00 N ATOM 0 H ARG A 32 2.884 -1.940 -0.416 1.00 0.00 H new ATOM 0 HA ARG A 32 1.407 0.153 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 32 4.382 0.015 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.746 0.811 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.513 1.631 -0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.201 2.056 -0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.775 3.329 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.199 2.602 -2.577 1.00 0.00 H new ATOM 0 HE ARG A 32 1.266 4.026 -0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.814 4.199 -0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.814 5.768 -0.016 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.305 6.064 0.047 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.846 6.815 0.476 1.00 0.00 H new ATOM 532 N LYS A 33 2.653 -0.825 -4.122 1.00 0.00 N ATOM 533 CA LYS A 33 2.604 -1.601 -5.354 1.00 0.00 C ATOM 534 C LYS A 33 3.865 -1.370 -6.179 1.00 0.00 C ATOM 535 O LYS A 33 4.845 -0.806 -5.691 1.00 0.00 O ATOM 536 CB LYS A 33 1.382 -1.243 -6.202 1.00 0.00 C ATOM 537 CG LYS A 33 0.062 -1.777 -5.644 1.00 0.00 C ATOM 538 CD LYS A 33 -0.598 -0.827 -4.662 1.00 0.00 C ATOM 539 CE LYS A 33 -1.225 -1.480 -3.498 1.00 0.00 C ATOM 540 NZ LYS A 33 -1.285 -0.590 -2.331 1.00 0.00 N ATOM 0 H LYS A 33 2.854 0.166 -4.253 1.00 0.00 H new ATOM 0 HA LYS A 33 2.533 -2.651 -5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.317 -0.158 -6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.524 -1.634 -7.209 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.623 -1.970 -6.470 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.243 -2.732 -5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.149 -0.119 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.357 -0.250 -5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.233 -1.800 -3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.663 -2.378 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.647 -0.945 -1.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.992 0.368 -2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.258 -0.562 -1.965 1.00 0.00 H new ATOM 554 N ARG A 34 3.904 -2.002 -7.349 1.00 0.00 N ATOM 555 CA ARG A 34 5.133 -2.081 -8.132 1.00 0.00 C ATOM 556 C ARG A 34 4.910 -1.503 -9.525 1.00 0.00 C ATOM 557 O ARG A 34 3.821 -1.034 -9.853 1.00 0.00 O ATOM 558 CB ARG A 34 5.647 -3.521 -8.231 1.00 0.00 C ATOM 559 CG ARG A 34 6.871 -3.817 -7.373 1.00 0.00 C ATOM 560 CD ARG A 34 6.506 -4.001 -5.940 1.00 0.00 C ATOM 561 NE ARG A 34 7.585 -3.607 -5.044 1.00 0.00 N ATOM 562 CZ ARG A 34 8.810 -4.131 -5.102 1.00 0.00 C ATOM 563 NH1 ARG A 34 9.074 -5.202 -5.845 1.00 0.00 N ATOM 564 NH2 ARG A 34 9.780 -3.605 -4.353 1.00 0.00 N ATOM 0 H ARG A 34 3.101 -2.465 -7.774 1.00 0.00 H new ATOM 0 HA ARG A 34 5.892 -1.492 -7.618 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.845 -4.200 -7.943 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.888 -3.736 -9.272 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.365 -4.716 -7.741 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.586 -3.000 -7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.616 -3.414 -5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.252 -5.046 -5.763 1.00 0.00 H new ATOM 0 HE ARG A 34 7.394 -2.896 -4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.331 -5.642 -6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.020 -5.583 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.581 -2.811 -3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.721 -3.997 -4.388 1.00 0.00 H new ATOM 578 N GLY A 35 5.872 -1.774 -10.407 1.00 0.00 N ATOM 579 CA GLY A 35 5.786 -1.312 -11.785 1.00 0.00 C ATOM 580 C GLY A 35 6.477 -2.298 -12.722 1.00 0.00 C ATOM 581 O GLY A 35 5.949 -3.374 -13.007 1.00 0.00 O ATOM 0 H GLY A 35 6.714 -2.308 -10.190 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.741 -1.199 -12.073 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.249 -0.329 -11.875 1.00 0.00 H new ATOM 585 N CYS A 36 7.751 -2.026 -12.993 1.00 0.00 N ATOM 586 CA CYS A 36 8.606 -2.984 -13.681 1.00 0.00 C ATOM 587 C CYS A 36 8.738 -4.263 -12.858 1.00 0.00 C ATOM 588 O CYS A 36 9.521 -4.328 -11.909 1.00 0.00 O ATOM 589 CB CYS A 36 9.972 -2.377 -13.994 1.00 0.00 C ATOM 590 SG CYS A 36 10.960 -3.322 -15.180 1.00 0.00 S ATOM 0 H CYS A 36 8.212 -1.150 -12.746 1.00 0.00 H new ATOM 0 HA CYS A 36 8.141 -3.240 -14.633 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.827 -1.369 -14.383 1.00 0.00 H new ATOM 0 HB3 CYS A 36 10.535 -2.283 -13.065 1.00 0.00 H new ATOM 595 N TRP A 37 8.262 -5.356 -13.460 1.00 0.00 N ATOM 596 CA TRP A 37 8.314 -6.657 -12.807 1.00 0.00 C ATOM 597 C TRP A 37 9.745 -7.112 -12.574 1.00 0.00 C ATOM 598 O TRP A 37 9.986 -8.112 -11.887 1.00 0.00 O ATOM 599 CB TRP A 37 7.477 -7.676 -13.589 1.00 0.00 C ATOM 600 CG TRP A 37 8.106 -8.200 -14.831 1.00 0.00 C ATOM 601 CD1 TRP A 37 8.939 -7.534 -15.689 1.00 0.00 C ATOM 602 CD2 TRP A 37 7.895 -9.498 -15.412 1.00 0.00 C ATOM 603 NE1 TRP A 37 9.283 -8.344 -16.746 1.00 0.00 N ATOM 604 CE2 TRP A 37 8.660 -9.551 -16.599 1.00 0.00 C ATOM 605 CE3 TRP A 37 7.147 -10.605 -15.029 1.00 0.00 C ATOM 606 CZ2 TRP A 37 8.695 -10.679 -17.406 1.00 0.00 C ATOM 607 CZ3 TRP A 37 7.188 -11.730 -15.827 1.00 0.00 C ATOM 608 CH2 TRP A 37 7.947 -11.771 -16.994 1.00 0.00 C ATOM 0 H TRP A 37 7.841 -5.362 -14.389 1.00 0.00 H new ATOM 0 HA TRP A 37 7.870 -6.570 -11.815 1.00 0.00 H new ATOM 0 HB2 TRP A 37 7.253 -8.517 -12.933 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.525 -7.214 -13.851 1.00 0.00 H new ATOM 0 HD1 TRP A 37 9.278 -6.517 -15.555 1.00 0.00 H new ATOM 0 HE1 TRP A 37 9.902 -8.086 -17.514 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.549 -10.585 -14.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.279 -10.705 -18.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 6.617 -12.601 -15.539 1.00 0.00 H new ATOM 0 HH2 TRP A 37 7.953 -12.672 -17.590 1.00 0.00 H new ATOM 619 N LYS A 38 10.643 -6.592 -13.409 1.00 0.00 N ATOM 620 CA LYS A 38 12.018 -7.072 -13.457 1.00 0.00 C ATOM 621 C LYS A 38 12.818 -6.489 -12.293 1.00 0.00 C ATOM 622 O LYS A 38 13.470 -7.225 -11.550 1.00 0.00 O ATOM 623 CB LYS A 38 12.700 -6.661 -14.768 1.00 0.00 C ATOM 624 CG LYS A 38 14.101 -7.236 -14.945 1.00 0.00 C ATOM 625 CD LYS A 38 14.107 -8.725 -15.238 1.00 0.00 C ATOM 626 CE LYS A 38 13.258 -9.136 -16.371 1.00 0.00 C ATOM 627 NZ LYS A 38 14.013 -9.887 -17.384 1.00 0.00 N ATOM 0 H LYS A 38 10.439 -5.836 -14.063 1.00 0.00 H new ATOM 0 HA LYS A 38 11.991 -8.160 -13.390 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.079 -6.981 -15.605 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.757 -5.573 -14.811 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.601 -6.711 -15.759 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.680 -7.049 -14.041 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.132 -9.037 -15.438 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.780 -9.258 -14.345 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.436 -9.750 -16.003 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.815 -8.252 -16.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.516 -9.835 -18.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.963 -9.477 -17.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.094 -10.881 -17.090 1.00 0.00 H new ATOM 641 N CYS A 39 12.990 -5.168 -12.332 1.00 0.00 N ATOM 642 CA CYS A 39 13.978 -4.505 -11.490 1.00 0.00 C ATOM 643 C CYS A 39 13.348 -4.037 -10.187 1.00 0.00 C ATOM 644 O CYS A 39 14.024 -3.859 -9.175 1.00 0.00 O ATOM 645 CB CYS A 39 14.682 -3.376 -12.234 1.00 0.00 C ATOM 646 SG CYS A 39 13.596 -2.094 -12.897 1.00 0.00 S ATOM 0 H CYS A 39 12.459 -4.540 -12.936 1.00 0.00 H new ATOM 0 HA CYS A 39 14.749 -5.231 -11.234 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.398 -2.909 -11.558 1.00 0.00 H new ATOM 0 HB3 CYS A 39 15.254 -3.806 -13.056 1.00 0.00 H new ATOM 651 N GLY A 40 12.020 -3.945 -10.197 1.00 0.00 N ATOM 652 CA GLY A 40 11.286 -3.460 -9.036 1.00 0.00 C ATOM 653 C GLY A 40 11.381 -1.941 -8.941 1.00 0.00 C ATOM 654 O GLY A 40 11.047 -1.351 -7.912 1.00 0.00 O ATOM 0 H GLY A 40 11.435 -4.199 -10.993 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.241 -3.761 -9.107 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.687 -3.913 -8.129 1.00 0.00 H new ATOM 658 N LYS A 41 11.625 -1.312 -10.087 1.00 0.00 N ATOM 659 CA LYS A 41 11.497 0.136 -10.204 1.00 0.00 C ATOM 660 C LYS A 41 10.168 0.497 -10.861 1.00 0.00 C ATOM 661 O LYS A 41 9.339 -0.373 -11.127 1.00 0.00 O ATOM 662 CB LYS A 41 12.638 0.743 -11.022 1.00 0.00 C ATOM 663 CG LYS A 41 13.131 2.091 -10.493 1.00 0.00 C ATOM 664 CD LYS A 41 13.463 3.078 -11.596 1.00 0.00 C ATOM 665 CE LYS A 41 14.529 2.639 -12.517 1.00 0.00 C ATOM 666 NZ LYS A 41 14.687 3.554 -13.654 1.00 0.00 N ATOM 0 H LYS A 41 11.912 -1.782 -10.946 1.00 0.00 H new ATOM 0 HA LYS A 41 11.539 0.546 -9.195 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.473 0.043 -11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.307 0.868 -12.053 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.367 2.522 -9.846 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.017 1.931 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.560 3.273 -12.174 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.761 4.023 -11.142 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.471 2.570 -11.974 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.300 1.639 -12.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.446 3.208 -14.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.796 3.601 -14.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.931 4.503 -13.305 1.00 0.00 H new ATOM 680 N GLU A 42 9.894 1.798 -10.914 1.00 0.00 N ATOM 681 CA GLU A 42 8.566 2.282 -11.271 1.00 0.00 C ATOM 682 C GLU A 42 8.637 3.154 -12.521 1.00 0.00 C ATOM 683 O GLU A 42 8.887 4.358 -12.435 1.00 0.00 O ATOM 684 CB GLU A 42 8.026 3.071 -10.072 1.00 0.00 C ATOM 685 CG GLU A 42 8.504 4.343 -9.662 1.00 0.00 C ATOM 686 CD GLU A 42 7.763 5.547 -10.163 1.00 0.00 C ATOM 687 OE1 GLU A 42 6.918 5.514 -11.040 1.00 0.00 O ATOM 688 OE2 GLU A 42 8.170 6.605 -9.636 1.00 0.00 O ATOM 0 H GLU A 42 10.573 2.533 -10.715 1.00 0.00 H new ATOM 0 HA GLU A 42 7.899 1.451 -11.500 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.957 3.193 -10.249 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.133 2.416 -9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.497 4.371 -8.572 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.544 4.431 -9.977 1.00 0.00 H new ATOM 695 N GLY A 43 8.185 2.590 -13.639 1.00 0.00 N ATOM 696 CA GLY A 43 7.881 3.384 -14.824 1.00 0.00 C ATOM 697 C GLY A 43 8.743 2.935 -16.001 1.00 0.00 C ATOM 698 O GLY A 43 9.226 3.764 -16.776 1.00 0.00 O ATOM 0 H GLY A 43 8.022 1.589 -13.748 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.826 3.281 -15.078 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.058 4.440 -14.617 1.00 0.00 H new ATOM 702 N HIS A 44 8.708 1.632 -16.273 1.00 0.00 N ATOM 703 CA HIS A 44 9.161 1.110 -17.559 1.00 0.00 C ATOM 704 C HIS A 44 8.956 -0.404 -17.613 1.00 0.00 C ATOM 705 O HIS A 44 8.889 -1.064 -16.573 1.00 0.00 O ATOM 706 CB HIS A 44 10.636 1.441 -17.881 1.00 0.00 C ATOM 707 CG HIS A 44 11.602 0.812 -16.915 1.00 0.00 C ATOM 708 ND1 HIS A 44 11.915 1.340 -15.688 1.00 0.00 N ATOM 709 CD2 HIS A 44 12.083 -0.461 -16.904 1.00 0.00 C ATOM 710 CE1 HIS A 44 12.568 0.434 -14.975 1.00 0.00 C ATOM 711 NE2 HIS A 44 12.618 -0.690 -15.660 1.00 0.00 N ATOM 0 H HIS A 44 8.372 0.922 -15.623 1.00 0.00 H new ATOM 0 HA HIS A 44 8.555 1.607 -18.316 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.867 1.102 -18.891 1.00 0.00 H new ATOM 0 HB3 HIS A 44 10.771 2.523 -17.870 1.00 0.00 H new ATOM 0 HD1 HIS A 44 11.682 2.282 -15.374 1.00 0.00 H new ATOM 0 HD2 HIS A 44 12.050 -1.163 -17.724 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.990 0.591 -13.993 1.00 0.00 H new ATOM 719 N GLN A 45 9.272 -0.958 -18.786 1.00 0.00 N ATOM 720 CA GLN A 45 9.308 -2.401 -18.964 1.00 0.00 C ATOM 721 C GLN A 45 10.699 -2.848 -19.400 1.00 0.00 C ATOM 722 O GLN A 45 11.558 -2.033 -19.729 1.00 0.00 O ATOM 723 CB GLN A 45 8.235 -2.925 -19.916 1.00 0.00 C ATOM 724 CG GLN A 45 7.634 -1.895 -20.846 1.00 0.00 C ATOM 725 CD GLN A 45 8.389 -1.745 -22.144 1.00 0.00 C ATOM 726 OE1 GLN A 45 9.638 -1.301 -22.024 1.00 0.00 O flip ATOM 727 NE2 GLN A 45 7.853 -1.935 -23.233 1.00 0.00 N flip ATOM 0 H GLN A 45 9.506 -0.424 -19.623 1.00 0.00 H new ATOM 0 HA GLN A 45 9.080 -2.840 -17.993 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.666 -3.725 -20.518 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.433 -3.368 -19.325 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.603 -2.172 -21.064 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.605 -0.931 -20.338 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.893 -2.276 -23.276 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.368 -1.751 -24.094 1.00 0.00 H new ATOM 736 N MET A 46 10.844 -4.162 -19.572 1.00 0.00 N ATOM 737 CA MET A 46 12.147 -4.736 -19.887 1.00 0.00 C ATOM 738 C MET A 46 12.652 -4.211 -21.224 1.00 0.00 C ATOM 739 O MET A 46 13.852 -4.189 -21.490 1.00 0.00 O ATOM 740 CB MET A 46 12.092 -6.263 -19.854 1.00 0.00 C ATOM 741 CG MET A 46 13.433 -6.880 -20.104 1.00 0.00 C ATOM 742 SD MET A 46 14.440 -6.787 -18.583 1.00 0.00 S ATOM 743 CE MET A 46 15.940 -7.607 -19.153 1.00 0.00 C ATOM 0 H MET A 46 10.085 -4.839 -19.499 1.00 0.00 H new ATOM 0 HA MET A 46 12.860 -4.425 -19.123 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.718 -6.591 -18.884 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.385 -6.616 -20.605 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.315 -7.919 -20.412 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.938 -6.361 -20.919 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.668 -7.638 -18.343 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.702 -8.624 -19.466 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.358 -7.056 -19.996 1.00 0.00 H new ATOM 753 N LYS A 47 11.710 -3.844 -22.089 1.00 0.00 N ATOM 754 CA LYS A 47 12.038 -3.508 -23.469 1.00 0.00 C ATOM 755 C LYS A 47 12.972 -2.304 -23.517 1.00 0.00 C ATOM 756 O LYS A 47 13.803 -2.183 -24.418 1.00 0.00 O ATOM 757 CB LYS A 47 10.786 -3.204 -24.294 1.00 0.00 C ATOM 758 CG LYS A 47 10.245 -4.408 -25.066 1.00 0.00 C ATOM 759 CD LYS A 47 9.695 -5.496 -24.163 1.00 0.00 C ATOM 760 CE LYS A 47 8.450 -5.141 -23.457 1.00 0.00 C ATOM 761 NZ LYS A 47 7.581 -6.307 -23.249 1.00 0.00 N ATOM 0 H LYS A 47 10.719 -3.772 -21.859 1.00 0.00 H new ATOM 0 HA LYS A 47 12.533 -4.378 -23.901 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.007 -2.831 -23.629 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.013 -2.405 -24.999 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.459 -4.074 -25.743 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.041 -4.824 -25.683 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.515 -6.389 -24.761 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.454 -5.754 -23.425 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.695 -4.695 -22.493 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.912 -4.386 -24.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.718 -6.012 -22.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.325 -6.718 -24.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.084 -7.018 -22.680 1.00 0.00 H new ATOM 775 N ASP A 48 13.030 -1.593 -22.389 1.00 0.00 N ATOM 776 CA ASP A 48 13.932 -0.460 -22.254 1.00 0.00 C ATOM 777 C ASP A 48 14.532 -0.417 -20.851 1.00 0.00 C ATOM 778 O ASP A 48 15.114 0.593 -20.448 1.00 0.00 O ATOM 779 CB ASP A 48 13.268 0.845 -22.687 1.00 0.00 C ATOM 780 CG ASP A 48 14.159 1.712 -23.556 1.00 0.00 C ATOM 781 OD1 ASP A 48 14.877 1.112 -24.385 1.00 0.00 O ATOM 782 OD2 ASP A 48 14.179 2.944 -23.415 1.00 0.00 O ATOM 0 H ASP A 48 12.464 -1.785 -21.563 1.00 0.00 H new ATOM 0 HA ASP A 48 14.769 -0.591 -22.940 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.353 0.615 -23.233 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.978 1.409 -21.800 1.00 0.00 H new ATOM 787 N CYS A 49 14.688 -1.609 -20.274 1.00 0.00 N ATOM 788 CA CYS A 49 15.395 -1.760 -19.012 1.00 0.00 C ATOM 789 C CYS A 49 16.836 -2.206 -19.261 1.00 0.00 C ATOM 790 O CYS A 49 17.074 -3.332 -19.702 1.00 0.00 O ATOM 791 CB CYS A 49 14.668 -2.731 -18.083 1.00 0.00 C ATOM 792 SG CYS A 49 15.078 -2.537 -16.333 1.00 0.00 S ATOM 0 H CYS A 49 14.332 -2.482 -20.665 1.00 0.00 H new ATOM 0 HA CYS A 49 15.418 -0.790 -18.514 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.593 -2.600 -18.209 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.902 -3.751 -18.388 1.00 0.00 H new ATOM 797 N THR A 50 17.769 -1.443 -18.697 1.00 0.00 N ATOM 798 CA THR A 50 19.151 -1.891 -18.573 1.00 0.00 C ATOM 799 C THR A 50 19.725 -1.492 -17.222 1.00 0.00 C ATOM 800 O THR A 50 20.937 -1.560 -17.000 1.00 0.00 O ATOM 801 CB THR A 50 20.050 -1.330 -19.754 1.00 0.00 C ATOM 802 OG1 THR A 50 19.339 -1.660 -20.990 1.00 0.00 O ATOM 803 CG2 THR A 50 21.479 -1.869 -19.751 1.00 0.00 C ATOM 0 H THR A 50 17.592 -0.512 -18.319 1.00 0.00 H new ATOM 0 HA THR A 50 19.156 -2.979 -18.642 1.00 0.00 H new ATOM 0 HB THR A 50 20.185 -0.254 -19.641 1.00 0.00 H new ATOM 0 HG1 THR A 50 19.851 -1.334 -21.759 1.00 0.00 H new ATOM 0 HG21 THR A 50 22.031 -1.440 -20.587 1.00 0.00 H new ATOM 0 HG22 THR A 50 21.968 -1.598 -18.816 1.00 0.00 H new ATOM 0 HG23 THR A 50 21.459 -2.954 -19.848 1.00 0.00 H new ATOM 811 N GLU A 51 18.836 -1.266 -16.257 1.00 0.00 N ATOM 812 CA GLU A 51 19.224 -1.122 -14.864 1.00 0.00 C ATOM 813 C GLU A 51 20.236 0.004 -14.682 1.00 0.00 C ATOM 814 O GLU A 51 21.096 -0.058 -13.801 1.00 0.00 O ATOM 815 CB GLU A 51 19.794 -2.466 -14.391 1.00 0.00 C ATOM 816 CG GLU A 51 19.098 -3.701 -14.446 1.00 0.00 C ATOM 817 CD GLU A 51 17.616 -3.661 -14.214 1.00 0.00 C ATOM 818 OE1 GLU A 51 17.008 -2.670 -13.847 1.00 0.00 O ATOM 819 OE2 GLU A 51 17.057 -4.727 -14.554 1.00 0.00 O ATOM 0 H GLU A 51 17.833 -1.179 -16.422 1.00 0.00 H new ATOM 0 HA GLU A 51 18.355 -0.854 -14.263 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.717 -2.615 -14.951 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.074 -2.324 -13.347 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.275 -4.146 -15.425 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.538 -4.371 -13.707 1.00 0.00 H new ATOM 826 N ARG A 52 20.274 0.903 -15.662 1.00 0.00 N ATOM 827 CA ARG A 52 21.368 1.860 -15.779 1.00 0.00 C ATOM 828 C ARG A 52 20.822 3.275 -15.937 1.00 0.00 C ATOM 829 O ARG A 52 19.666 3.547 -15.606 1.00 0.00 O ATOM 830 CB ARG A 52 22.289 1.524 -16.959 1.00 0.00 C ATOM 831 CG ARG A 52 23.768 1.774 -16.699 1.00 0.00 C ATOM 832 CD ARG A 52 24.622 0.719 -17.317 1.00 0.00 C ATOM 833 NE ARG A 52 25.756 1.282 -18.034 1.00 0.00 N ATOM 834 CZ ARG A 52 26.857 0.585 -18.326 1.00 0.00 C ATOM 835 NH1 ARG A 52 27.075 -0.619 -17.806 1.00 0.00 N ATOM 836 NH2 ARG A 52 27.784 1.132 -19.112 1.00 0.00 N ATOM 0 H ARG A 52 19.560 0.988 -16.385 1.00 0.00 H new ATOM 0 HA ARG A 52 21.955 1.799 -14.863 1.00 0.00 H new ATOM 0 HB2 ARG A 52 22.152 0.475 -17.223 1.00 0.00 H new ATOM 0 HB3 ARG A 52 21.981 2.113 -17.823 1.00 0.00 H new ATOM 0 HG2 ARG A 52 24.048 2.749 -17.098 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.949 1.805 -15.625 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.983 0.045 -16.540 1.00 0.00 H new ATOM 0 HD3 ARG A 52 24.021 0.122 -18.003 1.00 0.00 H new ATOM 0 HE ARG A 52 25.708 2.257 -18.328 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.393 -1.030 -17.168 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.924 -1.132 -18.045 1.00 0.00 H new ATOM 0 HH21 ARG A 52 27.648 2.072 -19.483 1.00 0.00 H new ATOM 0 HH22 ARG A 52 28.630 0.610 -19.343 1.00 0.00 H new ATOM 850 N GLN A 53 21.728 4.205 -16.227 1.00 0.00 N ATOM 851 CA GLN A 53 21.404 5.625 -16.180 1.00 0.00 C ATOM 852 C GLN A 53 21.473 6.232 -17.578 1.00 0.00 C ATOM 853 O GLN A 53 21.498 7.452 -17.737 1.00 0.00 O ATOM 854 CB GLN A 53 22.288 6.400 -15.199 1.00 0.00 C ATOM 855 CG GLN A 53 23.752 6.011 -15.260 1.00 0.00 C ATOM 856 CD GLN A 53 24.677 7.201 -15.337 1.00 0.00 C ATOM 857 OE1 GLN A 53 25.148 7.591 -16.402 1.00 0.00 O ATOM 858 NE2 GLN A 53 25.012 7.734 -14.164 1.00 0.00 N ATOM 0 H GLN A 53 22.690 4.000 -16.496 1.00 0.00 H new ATOM 0 HA GLN A 53 20.383 5.710 -15.808 1.00 0.00 H new ATOM 0 HB2 GLN A 53 22.196 7.466 -15.405 1.00 0.00 H new ATOM 0 HB3 GLN A 53 21.920 6.238 -14.186 1.00 0.00 H new ATOM 0 HG2 GLN A 53 24.002 5.420 -14.379 1.00 0.00 H new ATOM 0 HG3 GLN A 53 23.917 5.373 -16.129 1.00 0.00 H new ATOM 0 HE21 GLN A 53 24.595 7.378 -13.304 1.00 0.00 H new ATOM 0 HE22 GLN A 53 25.686 8.499 -14.125 1.00 0.00 H new ATOM 867 N ALA A 54 21.300 5.374 -18.580 1.00 0.00 N ATOM 868 CA ALA A 54 21.115 5.834 -19.951 1.00 0.00 C ATOM 869 C ALA A 54 19.993 5.049 -20.625 1.00 0.00 C ATOM 870 O ALA A 54 19.919 4.982 -21.852 1.00 0.00 O ATOM 871 CB ALA A 54 22.420 5.706 -20.731 1.00 0.00 C ATOM 0 H ALA A 54 21.284 4.360 -18.468 1.00 0.00 H new ATOM 0 HA ALA A 54 20.830 6.886 -19.937 1.00 0.00 H new ATOM 0 HB1 ALA A 54 22.268 6.053 -21.753 1.00 0.00 H new ATOM 0 HB2 ALA A 54 23.190 6.311 -20.253 1.00 0.00 H new ATOM 0 HB3 ALA A 54 22.735 4.663 -20.745 1.00 0.00 H new ATOM 877 N ASN A 55 19.010 4.656 -19.819 1.00 0.00 N ATOM 878 CA ASN A 55 17.770 4.102 -20.344 1.00 0.00 C ATOM 879 C ASN A 55 16.974 5.181 -21.073 1.00 0.00 C ATOM 880 O ASN A 55 16.108 5.822 -20.458 1.00 0.00 O ATOM 881 CB ASN A 55 16.981 3.364 -19.265 1.00 0.00 C ATOM 882 CG ASN A 55 17.860 2.572 -18.315 1.00 0.00 C ATOM 883 OD1 ASN A 55 17.604 2.526 -17.103 1.00 0.00 O ATOM 884 ND2 ASN A 55 18.901 1.943 -18.860 1.00 0.00 N ATOM 885 OXT ASN A 55 17.056 5.273 -22.306 1.00 0.00 O ATOM 0 H ASN A 55 19.050 4.712 -18.801 1.00 0.00 H new ATOM 0 HA ASN A 55 18.005 3.340 -21.087 1.00 0.00 H new ATOM 0 HB2 ASN A 55 16.398 4.086 -18.693 1.00 0.00 H new ATOM 0 HB3 ASN A 55 16.272 2.688 -19.742 1.00 0.00 H new ATOM 0 HD21 ASN A 55 19.529 1.393 -18.273 1.00 0.00 H new ATOM 0 HD22 ASN A 55 19.070 2.011 -19.864 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -3.232 2.251 8.347 1.00 0.00 ZN HETATM 894 ZN ZN A 57 13.134 -2.557 -15.101 1.00 0.00 ZN