USER MOD reduce.3.24.130724 H: found=0, std=0, add=393, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 392 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 Set 1.1: X 34 GLN :FLIP amide:sc= -0.912 F(o=-1.7,f=-0.91) USER MOD Set 1.2: X 38 TYR OH : rot 180:sc= 0 USER MOD Single : X 1 GLY N :NH3+ 173:sc=-0.00179 (180deg=-0.0678) USER MOD Single : X 2 SER OG : rot 180:sc= 0 USER MOD Single : X 13 SER OG : rot 180:sc= 0 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN :FLIP amide:sc= -0.791 F(o=-4!,f=-0.79) USER MOD Single : X 17 MET CE :methyl -174:sc= -2.61 (180deg=-2.96) USER MOD Single : X 19 SER OG : rot 180:sc= 0.0114 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc= 0 USER MOD Single : X 30 THR OG1 : rot 180:sc= -0.0124 USER MOD Single : X 35 THR OG1 : rot 77:sc= 0.526 USER MOD Single : X 36 LYS NZ :NH3+ -161:sc= -0.0816 (180deg=-0.406) USER MOD Single : X 37 ASN :FLIP amide:sc= -0.554 F(o=-1.1,f=-0.55) USER MOD Single : X 46 THR OG1 : rot 120:sc= 1.73 USER MOD Single : X 48 GLN :FLIP amide:sc= 0.0174 F(o=-1.1,f=0.017) USER MOD Single : X 49 TYR OH : rot 165:sc= 0.241 USER MOD Single : X 50 SER OG : rot 180:sc= 0 USER MOD Single : X 51 LYS NZ :NH3+ 171:sc= -0.0157 (180deg=-0.147) USER MOD Single : X 52 HIS :FLIP no HE2:sc= -1.12 F(o=-2.7!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY X 1 25.666 -6.520 -4.470 1.00 0.00 N ATOM 2 CA GLY X 1 26.521 -6.311 -3.273 1.00 0.00 C ATOM 3 C GLY X 1 27.236 -4.977 -3.304 1.00 0.00 C ATOM 4 O GLY X 1 28.395 -4.871 -2.898 1.00 0.00 O ATOM 0 H1 GLY X 1 25.291 -7.490 -4.464 1.00 0.00 H new ATOM 0 H2 GLY X 1 24.876 -5.843 -4.455 1.00 0.00 H new ATOM 0 H3 GLY X 1 26.231 -6.373 -5.330 1.00 0.00 H new ATOM 0 HA2 GLY X 1 25.906 -6.370 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY X 1 27.256 -7.113 -3.210 1.00 0.00 H new ATOM 10 N SER X 2 26.540 -3.949 -3.771 1.00 0.00 N ATOM 11 CA SER X 2 27.099 -2.608 -3.841 1.00 0.00 C ATOM 12 C SER X 2 26.969 -1.908 -2.490 1.00 0.00 C ATOM 13 O SER X 2 26.181 -2.331 -1.643 1.00 0.00 O ATOM 14 CB SER X 2 26.390 -1.818 -4.940 1.00 0.00 C ATOM 15 OG SER X 2 26.475 -2.510 -6.178 1.00 0.00 O ATOM 0 H SER X 2 25.580 -4.021 -4.109 1.00 0.00 H new ATOM 0 HA SER X 2 28.160 -2.669 -4.084 1.00 0.00 H new ATOM 0 HB2 SER X 2 25.345 -1.666 -4.671 1.00 0.00 H new ATOM 0 HB3 SER X 2 26.841 -0.830 -5.036 1.00 0.00 H new ATOM 0 HG SER X 2 26.016 -1.994 -6.873 1.00 0.00 H new ATOM 21 N PRO X 3 27.800 -0.885 -2.229 1.00 0.00 N ATOM 22 CA PRO X 3 27.826 -0.205 -0.939 1.00 0.00 C ATOM 23 C PRO X 3 26.903 1.010 -0.902 1.00 0.00 C ATOM 24 O PRO X 3 26.412 1.454 -1.942 1.00 0.00 O ATOM 25 CB PRO X 3 29.285 0.232 -0.846 1.00 0.00 C ATOM 26 CG PRO X 3 29.664 0.552 -2.254 1.00 0.00 C ATOM 27 CD PRO X 3 28.846 -0.358 -3.135 1.00 0.00 C ATOM 0 HA PRO X 3 27.484 -0.837 -0.119 1.00 0.00 H new ATOM 0 HB2 PRO X 3 29.400 1.099 -0.196 1.00 0.00 H new ATOM 0 HB3 PRO X 3 29.912 -0.559 -0.435 1.00 0.00 H new ATOM 0 HG2 PRO X 3 29.461 1.598 -2.482 1.00 0.00 H new ATOM 0 HG3 PRO X 3 30.730 0.392 -2.415 1.00 0.00 H new ATOM 0 HD2 PRO X 3 28.411 0.184 -3.975 1.00 0.00 H new ATOM 0 HD3 PRO X 3 29.453 -1.161 -3.554 1.00 0.00 H new ATOM 35 N PRO X 4 26.701 1.605 0.289 1.00 0.00 N ATOM 36 CA PRO X 4 25.894 2.819 0.433 1.00 0.00 C ATOM 37 C PRO X 4 26.485 3.990 -0.355 1.00 0.00 C ATOM 38 O PRO X 4 27.644 3.952 -0.774 1.00 0.00 O ATOM 39 CB PRO X 4 25.913 3.103 1.938 1.00 0.00 C ATOM 40 CG PRO X 4 26.369 1.831 2.572 1.00 0.00 C ATOM 41 CD PRO X 4 27.281 1.183 1.575 1.00 0.00 C ATOM 0 HA PRO X 4 24.885 2.689 0.041 1.00 0.00 H new ATOM 0 HB2 PRO X 4 26.589 3.925 2.175 1.00 0.00 H new ATOM 0 HB3 PRO X 4 24.924 3.389 2.297 1.00 0.00 H new ATOM 0 HG2 PRO X 4 26.890 2.026 3.510 1.00 0.00 H new ATOM 0 HG3 PRO X 4 25.523 1.185 2.806 1.00 0.00 H new ATOM 0 HD2 PRO X 4 28.311 1.523 1.686 1.00 0.00 H new ATOM 0 HD3 PRO X 4 27.290 0.098 1.679 1.00 0.00 H new ATOM 49 N GLU X 5 25.649 4.974 -0.644 1.00 0.00 N ATOM 50 CA GLU X 5 26.047 6.088 -1.496 1.00 0.00 C ATOM 51 C GLU X 5 26.922 7.077 -0.736 1.00 0.00 C ATOM 52 O GLU X 5 26.408 7.949 -0.029 1.00 0.00 O ATOM 53 CB GLU X 5 24.802 6.787 -2.054 1.00 0.00 C ATOM 54 CG GLU X 5 25.103 7.878 -3.069 1.00 0.00 C ATOM 55 CD GLU X 5 23.847 8.497 -3.635 1.00 0.00 C ATOM 56 OE1 GLU X 5 22.746 8.029 -3.286 1.00 0.00 O ATOM 57 OE2 GLU X 5 23.956 9.451 -4.424 1.00 0.00 O ATOM 0 H GLU X 5 24.689 5.026 -0.302 1.00 0.00 H new ATOM 0 HA GLU X 5 26.636 5.695 -2.325 1.00 0.00 H new ATOM 0 HB2 GLU X 5 24.158 6.041 -2.519 1.00 0.00 H new ATOM 0 HB3 GLU X 5 24.241 7.221 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU X 5 25.707 8.653 -2.597 1.00 0.00 H new ATOM 0 HG3 GLU X 5 25.698 7.461 -3.882 1.00 0.00 H new ATOM 64 N ALA X 6 28.242 6.884 -0.837 1.00 0.00 N ATOM 65 CA ALA X 6 29.214 7.706 -0.113 1.00 0.00 C ATOM 66 C ALA X 6 28.931 7.653 1.375 1.00 0.00 C ATOM 67 O ALA X 6 28.563 8.648 2.002 1.00 0.00 O ATOM 68 CB ALA X 6 29.219 9.141 -0.616 1.00 0.00 C ATOM 0 H ALA X 6 28.663 6.159 -1.419 1.00 0.00 H new ATOM 0 HA ALA X 6 30.208 7.298 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.952 9.721 -0.055 1.00 0.00 H new ATOM 0 HB2 ALA X 6 29.478 9.155 -1.675 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.230 9.578 -0.479 1.00 0.00 H new ATOM 74 N ASP X 7 29.081 6.465 1.919 1.00 0.00 N ATOM 75 CA ASP X 7 28.825 6.215 3.317 1.00 0.00 C ATOM 76 C ASP X 7 30.129 6.342 4.066 1.00 0.00 C ATOM 77 O ASP X 7 31.176 6.072 3.484 1.00 0.00 O ATOM 78 CB ASP X 7 28.248 4.800 3.458 1.00 0.00 C ATOM 79 CG ASP X 7 27.778 4.459 4.851 1.00 0.00 C ATOM 80 OD1 ASP X 7 28.623 4.143 5.708 1.00 0.00 O ATOM 81 OD2 ASP X 7 26.557 4.508 5.088 1.00 0.00 O ATOM 0 H ASP X 7 29.386 5.642 1.399 1.00 0.00 H new ATOM 0 HA ASP X 7 28.110 6.929 3.726 1.00 0.00 H new ATOM 0 HB2 ASP X 7 27.412 4.690 2.768 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.007 4.078 3.156 1.00 0.00 H new ATOM 86 N PRO X 8 30.102 6.768 5.346 1.00 0.00 N ATOM 87 CA PRO X 8 31.317 6.931 6.164 1.00 0.00 C ATOM 88 C PRO X 8 32.251 5.712 6.103 1.00 0.00 C ATOM 89 O PRO X 8 33.430 5.802 6.426 1.00 0.00 O ATOM 90 CB PRO X 8 30.768 7.112 7.578 1.00 0.00 C ATOM 91 CG PRO X 8 29.395 7.669 7.400 1.00 0.00 C ATOM 92 CD PRO X 8 28.881 7.149 6.083 1.00 0.00 C ATOM 0 HA PRO X 8 31.927 7.763 5.813 1.00 0.00 H new ATOM 0 HB2 PRO X 8 30.741 6.163 8.114 1.00 0.00 H new ATOM 0 HB3 PRO X 8 31.394 7.789 8.159 1.00 0.00 H new ATOM 0 HG2 PRO X 8 28.744 7.361 8.218 1.00 0.00 H new ATOM 0 HG3 PRO X 8 29.417 8.759 7.403 1.00 0.00 H new ATOM 0 HD2 PRO X 8 28.217 6.296 6.223 1.00 0.00 H new ATOM 0 HD3 PRO X 8 28.313 7.910 5.548 1.00 0.00 H new ATOM 100 N ARG X 9 31.743 4.607 5.579 1.00 0.00 N ATOM 101 CA ARG X 9 32.552 3.424 5.341 1.00 0.00 C ATOM 102 C ARG X 9 33.523 3.636 4.173 1.00 0.00 C ATOM 103 O ARG X 9 34.704 3.317 4.277 1.00 0.00 O ATOM 104 CB ARG X 9 31.648 2.228 5.044 1.00 0.00 C ATOM 105 CG ARG X 9 30.734 1.830 6.197 1.00 0.00 C ATOM 106 CD ARG X 9 31.518 1.585 7.484 1.00 0.00 C ATOM 107 NE ARG X 9 30.931 0.530 8.318 1.00 0.00 N ATOM 108 CZ ARG X 9 29.738 0.597 8.910 1.00 0.00 C ATOM 109 NH1 ARG X 9 28.977 1.674 8.777 1.00 0.00 N ATOM 110 NH2 ARG X 9 29.318 -0.419 9.652 1.00 0.00 N ATOM 0 H ARG X 9 30.765 4.506 5.309 1.00 0.00 H new ATOM 0 HA ARG X 9 33.137 3.231 6.240 1.00 0.00 H new ATOM 0 HB2 ARG X 9 31.035 2.459 4.173 1.00 0.00 H new ATOM 0 HB3 ARG X 9 32.271 1.374 4.778 1.00 0.00 H new ATOM 0 HG2 ARG X 9 29.997 2.616 6.364 1.00 0.00 H new ATOM 0 HG3 ARG X 9 30.183 0.928 5.930 1.00 0.00 H new ATOM 0 HD2 ARG X 9 32.544 1.314 7.233 1.00 0.00 H new ATOM 0 HD3 ARG X 9 31.564 2.511 8.057 1.00 0.00 H new ATOM 0 HE ARG X 9 31.478 -0.320 8.456 1.00 0.00 H new ATOM 0 HH11 ARG X 9 29.302 2.462 8.217 1.00 0.00 H new ATOM 0 HH12 ARG X 9 28.066 1.714 9.234 1.00 0.00 H new ATOM 0 HH21 ARG X 9 29.906 -1.244 9.767 1.00 0.00 H new ATOM 0 HH22 ARG X 9 28.407 -0.375 10.108 1.00 0.00 H new ATOM 124 N LEU X 10 33.017 4.138 3.048 1.00 0.00 N ATOM 125 CA LEU X 10 33.842 4.342 1.869 1.00 0.00 C ATOM 126 C LEU X 10 34.275 5.792 1.719 1.00 0.00 C ATOM 127 O LEU X 10 35.411 6.056 1.354 1.00 0.00 O ATOM 128 CB LEU X 10 33.115 3.888 0.607 1.00 0.00 C ATOM 129 CG LEU X 10 32.853 2.384 0.513 1.00 0.00 C ATOM 130 CD1 LEU X 10 32.390 2.019 -0.881 1.00 0.00 C ATOM 131 CD2 LEU X 10 34.097 1.590 0.874 1.00 0.00 C ATOM 0 H LEU X 10 32.041 4.409 2.933 1.00 0.00 H new ATOM 0 HA LEU X 10 34.737 3.735 2.004 1.00 0.00 H new ATOM 0 HB2 LEU X 10 32.161 4.411 0.548 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.700 4.194 -0.260 1.00 0.00 H new ATOM 0 HG LEU X 10 32.068 2.132 1.226 1.00 0.00 H new ATOM 0 HD11 LEU X 10 32.207 0.946 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU X 10 31.470 2.556 -1.111 1.00 0.00 H new ATOM 0 HD13 LEU X 10 33.159 2.292 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.883 0.524 0.799 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.904 1.847 0.188 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.398 1.829 1.894 1.00 0.00 H new ATOM 143 N ILE X 11 33.373 6.735 1.980 1.00 0.00 N ATOM 144 CA ILE X 11 33.710 8.147 1.838 1.00 0.00 C ATOM 145 C ILE X 11 34.819 8.524 2.820 1.00 0.00 C ATOM 146 O ILE X 11 35.622 9.420 2.559 1.00 0.00 O ATOM 147 CB ILE X 11 32.478 9.070 2.027 1.00 0.00 C ATOM 148 CG1 ILE X 11 32.798 10.488 1.557 1.00 0.00 C ATOM 149 CG2 ILE X 11 32.019 9.094 3.477 1.00 0.00 C ATOM 150 CD1 ILE X 11 31.640 11.449 1.706 1.00 0.00 C ATOM 0 H ILE X 11 32.418 6.551 2.286 1.00 0.00 H new ATOM 0 HA ILE X 11 34.065 8.296 0.818 1.00 0.00 H new ATOM 0 HB ILE X 11 31.666 8.667 1.421 1.00 0.00 H new ATOM 0 HG12 ILE X 11 33.649 10.866 2.123 1.00 0.00 H new ATOM 0 HG13 ILE X 11 33.101 10.456 0.510 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.154 9.750 3.574 1.00 0.00 H new ATOM 0 HG22 ILE X 11 31.746 8.086 3.789 1.00 0.00 H new ATOM 0 HG23 ILE X 11 32.827 9.463 4.108 1.00 0.00 H new ATOM 0 HD11 ILE X 11 31.939 12.436 1.353 1.00 0.00 H new ATOM 0 HD12 ILE X 11 30.794 11.094 1.117 1.00 0.00 H new ATOM 0 HD13 ILE X 11 31.351 11.511 2.755 1.00 0.00 H new ATOM 162 N GLU X 12 34.949 7.734 3.877 1.00 0.00 N ATOM 163 CA GLU X 12 36.074 7.894 4.796 1.00 0.00 C ATOM 164 C GLU X 12 37.237 6.966 4.438 1.00 0.00 C ATOM 165 O GLU X 12 38.379 7.412 4.347 1.00 0.00 O ATOM 166 CB GLU X 12 35.660 7.644 6.248 1.00 0.00 C ATOM 167 CG GLU X 12 35.395 8.906 7.059 1.00 0.00 C ATOM 168 CD GLU X 12 34.136 9.634 6.655 1.00 0.00 C ATOM 169 OE1 GLU X 12 34.121 10.251 5.576 1.00 0.00 O ATOM 170 OE2 GLU X 12 33.160 9.591 7.429 1.00 0.00 O ATOM 0 H GLU X 12 34.301 6.985 4.120 1.00 0.00 H new ATOM 0 HA GLU X 12 36.404 8.928 4.695 1.00 0.00 H new ATOM 0 HB2 GLU X 12 34.761 7.028 6.255 1.00 0.00 H new ATOM 0 HB3 GLU X 12 36.444 7.069 6.741 1.00 0.00 H new ATOM 0 HG2 GLU X 12 35.328 8.642 8.114 1.00 0.00 H new ATOM 0 HG3 GLU X 12 36.244 9.581 6.952 1.00 0.00 H new ATOM 177 N SER X 13 36.980 5.658 4.442 1.00 0.00 N ATOM 178 CA SER X 13 38.060 4.672 4.346 1.00 0.00 C ATOM 179 C SER X 13 38.485 4.347 2.908 1.00 0.00 C ATOM 180 O SER X 13 39.630 3.971 2.681 1.00 0.00 O ATOM 181 CB SER X 13 37.657 3.379 5.057 1.00 0.00 C ATOM 182 OG SER X 13 37.371 3.615 6.426 1.00 0.00 O ATOM 0 H SER X 13 36.044 5.258 4.510 1.00 0.00 H new ATOM 0 HA SER X 13 38.922 5.130 4.831 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.782 2.950 4.569 1.00 0.00 H new ATOM 0 HB3 SER X 13 38.461 2.648 4.971 1.00 0.00 H new ATOM 0 HG SER X 13 37.115 2.773 6.857 1.00 0.00 H new ATOM 188 N LEU X 14 37.602 4.514 1.931 1.00 0.00 N ATOM 189 CA LEU X 14 37.980 4.244 0.553 1.00 0.00 C ATOM 190 C LEU X 14 38.457 5.529 -0.071 1.00 0.00 C ATOM 191 O LEU X 14 39.467 5.564 -0.774 1.00 0.00 O ATOM 192 CB LEU X 14 36.806 3.645 -0.235 1.00 0.00 C ATOM 193 CG LEU X 14 37.131 3.154 -1.655 1.00 0.00 C ATOM 194 CD1 LEU X 14 36.197 2.024 -2.049 1.00 0.00 C ATOM 195 CD2 LEU X 14 37.014 4.287 -2.666 1.00 0.00 C ATOM 0 H LEU X 14 36.641 4.828 2.063 1.00 0.00 H new ATOM 0 HA LEU X 14 38.783 3.508 0.530 1.00 0.00 H new ATOM 0 HB2 LEU X 14 36.401 2.808 0.334 1.00 0.00 H new ATOM 0 HB3 LEU X 14 36.018 4.395 -0.302 1.00 0.00 H new ATOM 0 HG LEU X 14 38.159 2.791 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU X 14 36.439 1.687 -3.057 1.00 0.00 H new ATOM 0 HD12 LEU X 14 36.314 1.195 -1.351 1.00 0.00 H new ATOM 0 HD13 LEU X 14 35.166 2.378 -2.023 1.00 0.00 H new ATOM 0 HD21 LEU X 14 37.249 3.912 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU X 14 35.997 4.679 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU X 14 37.712 5.082 -2.404 1.00 0.00 H new ATOM 207 N SER X 15 37.752 6.601 0.248 1.00 0.00 N ATOM 208 CA SER X 15 38.128 7.913 -0.228 1.00 0.00 C ATOM 209 C SER X 15 39.440 8.370 0.413 1.00 0.00 C ATOM 210 O SER X 15 40.130 9.232 -0.130 1.00 0.00 O ATOM 211 CB SER X 15 37.009 8.925 0.031 1.00 0.00 C ATOM 212 OG SER X 15 37.321 10.193 -0.521 1.00 0.00 O ATOM 0 H SER X 15 36.918 6.585 0.834 1.00 0.00 H new ATOM 0 HA SER X 15 38.285 7.852 -1.305 1.00 0.00 H new ATOM 0 HB2 SER X 15 36.077 8.558 -0.400 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.847 9.024 1.104 1.00 0.00 H new ATOM 0 HG SER X 15 36.588 10.818 -0.341 1.00 0.00 H new ATOM 218 N GLN X 16 39.834 7.708 1.510 1.00 0.00 N ATOM 219 CA GLN X 16 41.127 7.969 2.146 1.00 0.00 C ATOM 220 C GLN X 16 42.255 7.805 1.137 1.00 0.00 C ATOM 221 O GLN X 16 43.193 8.598 1.100 1.00 0.00 O ATOM 222 CB GLN X 16 41.339 7.009 3.335 1.00 0.00 C ATOM 223 CG GLN X 16 42.660 7.198 4.084 1.00 0.00 C ATOM 224 CD GLN X 16 43.823 6.402 3.501 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.521 5.403 2.676 1.00 0.00 O flip ATOM 226 NE2 GLN X 16 44.983 6.670 3.806 1.00 0.00 N flip ATOM 0 H GLN X 16 39.276 6.990 1.972 1.00 0.00 H new ATOM 0 HA GLN X 16 41.132 8.995 2.515 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.517 7.138 4.039 1.00 0.00 H new ATOM 0 HB3 GLN X 16 41.288 5.983 2.969 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.920 8.257 4.080 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.520 6.908 5.125 1.00 0.00 H new ATOM 0 HE21 GLN X 16 45.177 7.444 4.442 1.00 0.00 H new ATOM 0 HE22 GLN X 16 45.751 6.119 3.423 1.00 0.00 H new ATOM 235 N MET X 17 42.182 6.725 0.369 1.00 0.00 N ATOM 236 CA MET X 17 43.227 6.392 -0.586 1.00 0.00 C ATOM 237 C MET X 17 42.848 6.806 -2.001 1.00 0.00 C ATOM 238 O MET X 17 43.717 6.942 -2.862 1.00 0.00 O ATOM 239 CB MET X 17 43.525 4.892 -0.529 1.00 0.00 C ATOM 240 CG MET X 17 42.289 4.007 -0.566 1.00 0.00 C ATOM 241 SD MET X 17 42.671 2.282 -0.226 1.00 0.00 S ATOM 242 CE MET X 17 43.717 1.877 -1.623 1.00 0.00 C ATOM 0 H MET X 17 41.406 6.063 0.391 1.00 0.00 H new ATOM 0 HA MET X 17 44.124 6.948 -0.313 1.00 0.00 H new ATOM 0 HB2 MET X 17 44.171 4.630 -1.367 1.00 0.00 H new ATOM 0 HB3 MET X 17 44.083 4.679 0.383 1.00 0.00 H new ATOM 0 HG2 MET X 17 41.565 4.367 0.165 1.00 0.00 H new ATOM 0 HG3 MET X 17 41.818 4.086 -1.546 1.00 0.00 H new ATOM 0 HE1 MET X 17 43.946 0.812 -1.609 1.00 0.00 H new ATOM 0 HE2 MET X 17 43.199 2.124 -2.549 1.00 0.00 H new ATOM 0 HE3 MET X 17 44.643 2.448 -1.562 1.00 0.00 H new ATOM 252 N LEU X 18 41.554 6.994 -2.239 1.00 0.00 N ATOM 253 CA LEU X 18 41.068 7.381 -3.560 1.00 0.00 C ATOM 254 C LEU X 18 41.669 8.716 -3.995 1.00 0.00 C ATOM 255 O LEU X 18 42.157 8.851 -5.116 1.00 0.00 O ATOM 256 CB LEU X 18 39.539 7.468 -3.556 1.00 0.00 C ATOM 257 CG LEU X 18 38.891 7.742 -4.915 1.00 0.00 C ATOM 258 CD1 LEU X 18 39.201 6.619 -5.896 1.00 0.00 C ATOM 259 CD2 LEU X 18 37.388 7.911 -4.760 1.00 0.00 C ATOM 0 H LEU X 18 40.823 6.885 -1.536 1.00 0.00 H new ATOM 0 HA LEU X 18 41.380 6.618 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU X 18 39.140 6.532 -3.165 1.00 0.00 H new ATOM 0 HB3 LEU X 18 39.239 8.256 -2.865 1.00 0.00 H new ATOM 0 HG LEU X 18 39.307 8.668 -5.313 1.00 0.00 H new ATOM 0 HD11 LEU X 18 38.731 6.834 -6.856 1.00 0.00 H new ATOM 0 HD12 LEU X 18 40.280 6.540 -6.030 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.815 5.678 -5.505 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.941 8.105 -5.735 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.961 7.000 -4.340 1.00 0.00 H new ATOM 0 HD23 LEU X 18 37.183 8.749 -4.094 1.00 0.00 H new ATOM 271 N SER X 19 41.604 9.707 -3.117 1.00 0.00 N ATOM 272 CA SER X 19 42.112 11.038 -3.426 1.00 0.00 C ATOM 273 C SER X 19 43.507 11.267 -2.847 1.00 0.00 C ATOM 274 O SER X 19 44.011 12.390 -2.845 1.00 0.00 O ATOM 275 CB SER X 19 41.141 12.086 -2.891 1.00 0.00 C ATOM 276 OG SER X 19 40.802 11.815 -1.540 1.00 0.00 O ATOM 0 H SER X 19 41.204 9.615 -2.183 1.00 0.00 H new ATOM 0 HA SER X 19 42.195 11.126 -4.509 1.00 0.00 H new ATOM 0 HB2 SER X 19 41.590 13.076 -2.966 1.00 0.00 H new ATOM 0 HB3 SER X 19 40.238 12.098 -3.502 1.00 0.00 H new ATOM 0 HG SER X 19 40.180 12.499 -1.215 1.00 0.00 H new ATOM 282 N MET X 20 44.121 10.207 -2.335 1.00 0.00 N ATOM 283 CA MET X 20 45.446 10.310 -1.731 1.00 0.00 C ATOM 284 C MET X 20 46.538 10.049 -2.761 1.00 0.00 C ATOM 285 O MET X 20 47.680 10.483 -2.600 1.00 0.00 O ATOM 286 CB MET X 20 45.575 9.310 -0.579 1.00 0.00 C ATOM 287 CG MET X 20 46.867 9.442 0.210 1.00 0.00 C ATOM 288 SD MET X 20 46.970 8.262 1.566 1.00 0.00 S ATOM 289 CE MET X 20 48.550 8.702 2.281 1.00 0.00 C ATOM 0 H MET X 20 43.724 9.267 -2.325 1.00 0.00 H new ATOM 0 HA MET X 20 45.567 11.324 -1.349 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.732 9.441 0.099 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.507 8.299 -0.980 1.00 0.00 H new ATOM 0 HG2 MET X 20 47.715 9.296 -0.460 1.00 0.00 H new ATOM 0 HG3 MET X 20 46.945 10.454 0.607 1.00 0.00 H new ATOM 0 HE1 MET X 20 48.755 8.057 3.135 1.00 0.00 H new ATOM 0 HE2 MET X 20 49.335 8.577 1.535 1.00 0.00 H new ATOM 0 HE3 MET X 20 48.524 9.741 2.609 1.00 0.00 H new ATOM 299 N GLY X 21 46.209 9.252 -3.763 1.00 0.00 N ATOM 300 CA GLY X 21 47.199 8.844 -4.733 1.00 0.00 C ATOM 301 C GLY X 21 47.454 7.358 -4.660 1.00 0.00 C ATOM 302 O GLY X 21 48.558 6.887 -4.936 1.00 0.00 O ATOM 0 H GLY X 21 45.273 8.880 -3.922 1.00 0.00 H new ATOM 0 HA2 GLY X 21 46.861 9.109 -5.735 1.00 0.00 H new ATOM 0 HA3 GLY X 21 48.129 9.384 -4.557 1.00 0.00 H new ATOM 306 N PHE X 22 46.396 6.616 -4.360 1.00 0.00 N ATOM 307 CA PHE X 22 46.435 5.171 -4.334 1.00 0.00 C ATOM 308 C PHE X 22 45.470 4.665 -5.384 1.00 0.00 C ATOM 309 O PHE X 22 44.930 5.465 -6.151 1.00 0.00 O ATOM 310 CB PHE X 22 46.064 4.648 -2.941 1.00 0.00 C ATOM 311 CG PHE X 22 47.136 4.857 -1.903 1.00 0.00 C ATOM 312 CD1 PHE X 22 48.442 5.133 -2.273 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.837 4.758 -0.554 1.00 0.00 C ATOM 314 CE1 PHE X 22 49.425 5.310 -1.320 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.817 4.931 0.402 1.00 0.00 C ATOM 316 CZ PHE X 22 49.112 5.208 0.020 1.00 0.00 C ATOM 0 H PHE X 22 45.484 7.008 -4.127 1.00 0.00 H new ATOM 0 HA PHE X 22 47.441 4.812 -4.552 1.00 0.00 H new ATOM 0 HB2 PHE X 22 45.151 5.142 -2.610 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.843 3.583 -3.011 1.00 0.00 H new ATOM 0 HD1 PHE X 22 48.694 5.211 -3.320 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.824 4.543 -0.247 1.00 0.00 H new ATOM 0 HE1 PHE X 22 50.438 5.528 -1.623 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.569 4.849 1.450 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.880 5.345 0.767 1.00 0.00 H new ATOM 326 N SER X 23 45.265 3.367 -5.463 1.00 0.00 N ATOM 327 CA SER X 23 44.376 2.843 -6.480 1.00 0.00 C ATOM 328 C SER X 23 43.922 1.441 -6.135 1.00 0.00 C ATOM 329 O SER X 23 44.247 0.924 -5.071 1.00 0.00 O ATOM 330 CB SER X 23 45.087 2.826 -7.838 1.00 0.00 C ATOM 331 OG SER X 23 46.279 2.053 -7.790 1.00 0.00 O ATOM 0 H SER X 23 45.690 2.669 -4.852 1.00 0.00 H new ATOM 0 HA SER X 23 43.501 3.491 -6.530 1.00 0.00 H new ATOM 0 HB2 SER X 23 44.418 2.419 -8.596 1.00 0.00 H new ATOM 0 HB3 SER X 23 45.325 3.846 -8.138 1.00 0.00 H new ATOM 0 HG SER X 23 46.709 2.060 -8.671 1.00 0.00 H new ATOM 337 N ASP X 24 43.402 0.756 -7.135 1.00 0.00 N ATOM 338 CA ASP X 24 43.190 -0.664 -7.026 1.00 0.00 C ATOM 339 C ASP X 24 44.130 -1.366 -7.986 1.00 0.00 C ATOM 340 O ASP X 24 44.077 -1.139 -9.192 1.00 0.00 O ATOM 341 CB ASP X 24 41.728 -1.029 -7.315 1.00 0.00 C ATOM 342 CG ASP X 24 41.147 -0.284 -8.499 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.454 -0.646 -9.650 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.383 0.673 -8.275 1.00 0.00 O ATOM 0 H ASP X 24 43.121 1.163 -8.027 1.00 0.00 H new ATOM 0 HA ASP X 24 43.401 -0.988 -6.007 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.658 -2.101 -7.499 1.00 0.00 H new ATOM 0 HB3 ASP X 24 41.126 -0.818 -6.431 1.00 0.00 H new ATOM 349 N GLU X 25 45.057 -2.137 -7.430 1.00 0.00 N ATOM 350 CA GLU X 25 46.092 -2.801 -8.230 1.00 0.00 C ATOM 351 C GLU X 25 45.472 -3.583 -9.388 1.00 0.00 C ATOM 352 O GLU X 25 45.987 -3.576 -10.507 1.00 0.00 O ATOM 353 CB GLU X 25 46.929 -3.739 -7.358 1.00 0.00 C ATOM 354 CG GLU X 25 48.191 -4.236 -8.045 1.00 0.00 C ATOM 355 CD GLU X 25 48.876 -5.349 -7.289 1.00 0.00 C ATOM 356 OE1 GLU X 25 48.336 -5.794 -6.257 1.00 0.00 O ATOM 357 OE2 GLU X 25 49.952 -5.785 -7.733 1.00 0.00 O ATOM 0 H GLU X 25 45.117 -2.321 -6.429 1.00 0.00 H new ATOM 0 HA GLU X 25 46.741 -2.028 -8.642 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.204 -3.220 -6.440 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.320 -4.596 -7.070 1.00 0.00 H new ATOM 0 HG2 GLU X 25 47.939 -4.586 -9.046 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.885 -3.404 -8.163 1.00 0.00 H new ATOM 364 N GLY X 26 44.306 -4.143 -9.137 1.00 0.00 N ATOM 365 CA GLY X 26 43.547 -4.794 -10.189 1.00 0.00 C ATOM 366 C GLY X 26 42.156 -4.210 -10.303 1.00 0.00 C ATOM 367 O GLY X 26 41.837 -3.513 -11.264 1.00 0.00 O ATOM 0 H GLY X 26 43.864 -4.161 -8.218 1.00 0.00 H new ATOM 0 HA2 GLY X 26 44.069 -4.684 -11.139 1.00 0.00 H new ATOM 0 HA3 GLY X 26 43.480 -5.863 -9.984 1.00 0.00 H new ATOM 371 N GLY X 27 41.344 -4.461 -9.291 1.00 0.00 N ATOM 372 CA GLY X 27 39.999 -3.918 -9.251 1.00 0.00 C ATOM 373 C GLY X 27 39.312 -4.275 -7.957 1.00 0.00 C ATOM 374 O GLY X 27 38.113 -4.555 -7.929 1.00 0.00 O ATOM 0 H GLY X 27 41.593 -5.037 -8.487 1.00 0.00 H new ATOM 0 HA2 GLY X 27 40.037 -2.834 -9.360 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.422 -4.303 -10.092 1.00 0.00 H new ATOM 378 N TRP X 28 40.116 -4.416 -6.915 1.00 0.00 N ATOM 379 CA TRP X 28 39.646 -4.916 -5.636 1.00 0.00 C ATOM 380 C TRP X 28 39.328 -3.804 -4.647 1.00 0.00 C ATOM 381 O TRP X 28 38.931 -4.099 -3.532 1.00 0.00 O ATOM 382 CB TRP X 28 40.703 -5.833 -5.020 1.00 0.00 C ATOM 383 CG TRP X 28 42.069 -5.221 -5.015 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.078 -5.463 -5.898 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.563 -4.232 -4.104 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.170 -4.696 -5.581 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.876 -3.936 -4.486 1.00 0.00 C ATOM 388 CE3 TRP X 28 42.020 -3.576 -2.999 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.651 -3.010 -3.806 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.787 -2.656 -2.323 1.00 0.00 C ATOM 391 CH2 TRP X 28 44.090 -2.381 -2.726 1.00 0.00 C ATOM 0 H TRP X 28 41.110 -4.187 -6.933 1.00 0.00 H new ATOM 0 HA TRP X 28 38.723 -5.461 -5.833 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.415 -6.076 -3.997 1.00 0.00 H new ATOM 0 HB3 TRP X 28 40.732 -6.771 -5.575 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.026 -6.156 -6.725 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.058 -4.694 -6.082 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.011 -3.788 -2.679 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.662 -2.792 -4.117 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 42.373 -2.141 -1.469 1.00 0.00 H new ATOM 0 HH2 TRP X 28 44.672 -1.656 -2.176 1.00 0.00 H new ATOM 402 N LEU X 29 39.690 -2.561 -4.965 1.00 0.00 N ATOM 403 CA LEU X 29 39.617 -1.476 -3.972 1.00 0.00 C ATOM 404 C LEU X 29 38.233 -1.380 -3.314 1.00 0.00 C ATOM 405 O LEU X 29 38.126 -1.063 -2.131 1.00 0.00 O ATOM 406 CB LEU X 29 40.050 -0.140 -4.599 1.00 0.00 C ATOM 407 CG LEU X 29 39.573 1.130 -3.889 1.00 0.00 C ATOM 408 CD1 LEU X 29 40.247 1.276 -2.534 1.00 0.00 C ATOM 409 CD2 LEU X 29 39.847 2.351 -4.750 1.00 0.00 C ATOM 0 H LEU X 29 40.031 -2.278 -5.884 1.00 0.00 H new ATOM 0 HA LEU X 29 40.316 -1.714 -3.171 1.00 0.00 H new ATOM 0 HB2 LEU X 29 41.139 -0.119 -4.642 1.00 0.00 H new ATOM 0 HB3 LEU X 29 39.690 -0.112 -5.628 1.00 0.00 H new ATOM 0 HG LEU X 29 38.498 1.049 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU X 29 39.893 2.185 -2.048 1.00 0.00 H new ATOM 0 HD12 LEU X 29 40.005 0.414 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU X 29 41.327 1.334 -2.669 1.00 0.00 H new ATOM 0 HD21 LEU X 29 39.502 3.246 -4.232 1.00 0.00 H new ATOM 0 HD22 LEU X 29 40.918 2.430 -4.939 1.00 0.00 H new ATOM 0 HD23 LEU X 29 39.318 2.254 -5.698 1.00 0.00 H new ATOM 421 N THR X 30 37.206 -1.837 -4.010 1.00 0.00 N ATOM 422 CA THR X 30 35.897 -1.977 -3.395 1.00 0.00 C ATOM 423 C THR X 30 35.794 -3.316 -2.655 1.00 0.00 C ATOM 424 O THR X 30 35.470 -3.357 -1.467 1.00 0.00 O ATOM 425 CB THR X 30 34.807 -1.862 -4.462 1.00 0.00 C ATOM 426 OG1 THR X 30 35.067 -2.747 -5.542 1.00 0.00 O ATOM 427 CG2 THR X 30 34.676 -0.468 -5.037 1.00 0.00 C ATOM 0 H THR X 30 37.251 -2.115 -4.990 1.00 0.00 H new ATOM 0 HA THR X 30 35.759 -1.177 -2.668 1.00 0.00 H new ATOM 0 HB THR X 30 33.878 -2.118 -3.953 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.359 -2.661 -6.214 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.886 -0.457 -5.787 1.00 0.00 H new ATOM 0 HG22 THR X 30 34.429 0.233 -4.239 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.619 -0.175 -5.499 1.00 0.00 H new ATOM 435 N ARG X 31 36.043 -4.403 -3.388 1.00 0.00 N ATOM 436 CA ARG X 31 35.949 -5.770 -2.863 1.00 0.00 C ATOM 437 C ARG X 31 36.737 -5.962 -1.567 1.00 0.00 C ATOM 438 O ARG X 31 36.210 -6.500 -0.590 1.00 0.00 O ATOM 439 CB ARG X 31 36.458 -6.760 -3.917 1.00 0.00 C ATOM 440 CG ARG X 31 35.809 -6.578 -5.282 1.00 0.00 C ATOM 441 CD ARG X 31 34.977 -7.788 -5.677 1.00 0.00 C ATOM 442 NE ARG X 31 34.045 -8.181 -4.622 1.00 0.00 N ATOM 443 CZ ARG X 31 33.130 -9.137 -4.762 1.00 0.00 C ATOM 444 NH1 ARG X 31 33.005 -9.767 -5.922 1.00 0.00 N ATOM 445 NH2 ARG X 31 32.341 -9.457 -3.745 1.00 0.00 N ATOM 0 H ARG X 31 36.318 -4.361 -4.369 1.00 0.00 H new ATOM 0 HA ARG X 31 34.899 -5.955 -2.635 1.00 0.00 H new ATOM 0 HB2 ARG X 31 37.537 -6.648 -4.019 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.275 -7.776 -3.568 1.00 0.00 H new ATOM 0 HG2 ARG X 31 35.176 -5.691 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG X 31 36.581 -6.407 -6.032 1.00 0.00 H new ATOM 0 HD2 ARG X 31 34.420 -7.564 -6.587 1.00 0.00 H new ATOM 0 HD3 ARG X 31 35.639 -8.624 -5.906 1.00 0.00 H new ATOM 0 HE ARG X 31 34.099 -7.695 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG X 31 33.610 -9.519 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG X 31 32.304 -10.500 -6.031 1.00 0.00 H new ATOM 0 HH21 ARG X 31 32.435 -8.970 -2.854 1.00 0.00 H new ATOM 0 HH22 ARG X 31 31.640 -10.190 -3.854 1.00 0.00 H new ATOM 459 N LEU X 32 38.007 -5.572 -1.597 1.00 0.00 N ATOM 460 CA LEU X 32 38.921 -5.733 -0.470 1.00 0.00 C ATOM 461 C LEU X 32 38.315 -5.172 0.814 1.00 0.00 C ATOM 462 O LEU X 32 38.138 -5.899 1.793 1.00 0.00 O ATOM 463 CB LEU X 32 40.243 -5.021 -0.809 1.00 0.00 C ATOM 464 CG LEU X 32 41.464 -5.322 0.072 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.392 -4.570 1.389 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.607 -6.814 0.309 1.00 0.00 C ATOM 0 H LEU X 32 38.435 -5.131 -2.411 1.00 0.00 H new ATOM 0 HA LEU X 32 39.106 -6.794 -0.300 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.503 -5.269 -1.838 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.063 -3.946 -0.776 1.00 0.00 H new ATOM 0 HG LEU X 32 42.350 -4.976 -0.461 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.271 -4.804 1.990 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.361 -3.498 1.195 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.493 -4.867 1.929 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.479 -7.001 0.936 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.714 -7.190 0.808 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.731 -7.324 -0.646 1.00 0.00 H new ATOM 478 N LEU X 33 38.012 -3.878 0.810 1.00 0.00 N ATOM 479 CA LEU X 33 37.445 -3.224 1.986 1.00 0.00 C ATOM 480 C LEU X 33 36.087 -3.814 2.341 1.00 0.00 C ATOM 481 O LEU X 33 35.802 -4.061 3.505 1.00 0.00 O ATOM 482 CB LEU X 33 37.309 -1.712 1.772 1.00 0.00 C ATOM 483 CG LEU X 33 38.606 -0.900 1.889 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.517 -1.148 0.701 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.293 0.582 2.011 1.00 0.00 C ATOM 0 H LEU X 33 38.149 -3.262 0.008 1.00 0.00 H new ATOM 0 HA LEU X 33 38.133 -3.399 2.813 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.884 -1.541 0.783 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.594 -1.325 2.498 1.00 0.00 H new ATOM 0 HG LEU X 33 39.127 -1.227 2.789 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.428 -0.559 0.812 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.773 -2.207 0.653 1.00 0.00 H new ATOM 0 HD13 LEU X 33 39.006 -0.856 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.223 1.145 2.093 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.746 0.912 1.128 1.00 0.00 H new ATOM 0 HD23 LEU X 33 37.685 0.754 2.900 1.00 0.00 H new ATOM 497 N GLN X 34 35.248 -4.009 1.331 1.00 0.00 N ATOM 498 CA GLN X 34 33.898 -4.537 1.522 1.00 0.00 C ATOM 499 C GLN X 34 33.884 -5.801 2.387 1.00 0.00 C ATOM 500 O GLN X 34 33.037 -5.947 3.266 1.00 0.00 O ATOM 501 CB GLN X 34 33.280 -4.846 0.165 1.00 0.00 C ATOM 502 CG GLN X 34 32.000 -4.074 -0.126 1.00 0.00 C ATOM 503 CD GLN X 34 32.258 -2.667 -0.628 1.00 0.00 C ATOM 504 OE1 GLN X 34 32.044 -1.683 0.228 1.00 0.00 O flip ATOM 505 NE2 GLN X 34 32.660 -2.469 -1.773 1.00 0.00 N flip ATOM 0 H GLN X 34 35.481 -3.807 0.359 1.00 0.00 H new ATOM 0 HA GLN X 34 33.318 -3.776 2.044 1.00 0.00 H new ATOM 0 HB2 GLN X 34 34.010 -4.625 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.068 -5.914 0.109 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.415 -4.617 -0.868 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.397 -4.025 0.781 1.00 0.00 H new ATOM 0 HE21 GLN X 34 32.813 -3.256 -2.403 1.00 0.00 H new ATOM 0 HE22 GLN X 34 32.841 -1.517 -2.093 1.00 0.00 H new ATOM 514 N THR X 35 34.771 -6.741 2.087 1.00 0.00 N ATOM 515 CA THR X 35 34.795 -8.015 2.794 1.00 0.00 C ATOM 516 C THR X 35 35.522 -7.891 4.138 1.00 0.00 C ATOM 517 O THR X 35 35.352 -8.722 5.028 1.00 0.00 O ATOM 518 CB THR X 35 35.475 -9.073 1.922 1.00 0.00 C ATOM 519 OG1 THR X 35 35.036 -8.970 0.576 1.00 0.00 O ATOM 520 CG2 THR X 35 35.201 -10.491 2.375 1.00 0.00 C ATOM 0 H THR X 35 35.481 -6.646 1.361 1.00 0.00 H new ATOM 0 HA THR X 35 33.767 -8.316 2.997 1.00 0.00 H new ATOM 0 HB THR X 35 36.543 -8.875 2.012 1.00 0.00 H new ATOM 0 HG1 THR X 35 35.485 -8.214 0.142 1.00 0.00 H new ATOM 0 HG21 THR X 35 35.713 -11.190 1.713 1.00 0.00 H new ATOM 0 HG22 THR X 35 35.564 -10.624 3.394 1.00 0.00 H new ATOM 0 HG23 THR X 35 34.128 -10.682 2.344 1.00 0.00 H new ATOM 528 N LYS X 36 36.398 -6.904 4.246 1.00 0.00 N ATOM 529 CA LYS X 36 37.229 -6.740 5.435 1.00 0.00 C ATOM 530 C LYS X 36 36.721 -5.631 6.350 1.00 0.00 C ATOM 531 O LYS X 36 37.518 -4.880 6.908 1.00 0.00 O ATOM 532 CB LYS X 36 38.673 -6.475 5.028 1.00 0.00 C ATOM 533 CG LYS X 36 39.315 -7.665 4.337 1.00 0.00 C ATOM 534 CD LYS X 36 40.699 -7.328 3.828 1.00 0.00 C ATOM 535 CE LYS X 36 41.424 -8.568 3.332 1.00 0.00 C ATOM 536 NZ LYS X 36 41.656 -9.552 4.422 1.00 0.00 N ATOM 0 H LYS X 36 36.554 -6.201 3.524 1.00 0.00 H new ATOM 0 HA LYS X 36 37.175 -7.669 6.002 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.706 -5.612 4.363 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.254 -6.217 5.913 1.00 0.00 H new ATOM 0 HG2 LYS X 36 39.375 -8.502 5.032 1.00 0.00 H new ATOM 0 HG3 LYS X 36 38.688 -7.986 3.505 1.00 0.00 H new ATOM 0 HD2 LYS X 36 40.624 -6.601 3.020 1.00 0.00 H new ATOM 0 HD3 LYS X 36 41.278 -6.861 4.625 1.00 0.00 H new ATOM 0 HE2 LYS X 36 40.840 -9.036 2.539 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.380 -8.279 2.896 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 42.409 -10.211 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 41.941 -9.051 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.780 -10.083 4.602 1.00 0.00 H new ATOM 550 N ASN X 37 35.393 -5.548 6.492 1.00 0.00 N ATOM 551 CA ASN X 37 34.720 -4.547 7.346 1.00 0.00 C ATOM 552 C ASN X 37 35.207 -3.123 7.074 1.00 0.00 C ATOM 553 O ASN X 37 35.155 -2.261 7.956 1.00 0.00 O ATOM 554 CB ASN X 37 34.846 -4.904 8.847 1.00 0.00 C ATOM 555 CG ASN X 37 36.235 -4.697 9.440 1.00 0.00 C ATOM 556 OD1 ASN X 37 36.951 -5.787 9.660 1.00 0.00 O flip ATOM 557 ND2 ASN X 37 36.663 -3.570 9.702 1.00 0.00 N flip ATOM 0 H ASN X 37 34.745 -6.176 6.016 1.00 0.00 H new ATOM 0 HA ASN X 37 33.663 -4.576 7.082 1.00 0.00 H new ATOM 0 HB2 ASN X 37 34.133 -4.302 9.410 1.00 0.00 H new ATOM 0 HB3 ASN X 37 34.560 -5.947 8.983 1.00 0.00 H new ATOM 0 HD21 ASN X 37 36.085 -2.750 9.520 1.00 0.00 H new ATOM 0 HD22 ASN X 37 37.595 -3.458 10.101 1.00 0.00 H new ATOM 564 N TYR X 38 35.627 -2.880 5.832 1.00 0.00 N ATOM 565 CA TYR X 38 36.083 -1.565 5.385 1.00 0.00 C ATOM 566 C TYR X 38 37.428 -1.246 6.012 1.00 0.00 C ATOM 567 O TYR X 38 37.523 -0.464 6.961 1.00 0.00 O ATOM 568 CB TYR X 38 35.044 -0.488 5.713 1.00 0.00 C ATOM 569 CG TYR X 38 33.716 -0.731 5.033 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.547 -0.440 3.690 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.640 -1.272 5.728 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.348 -0.677 3.056 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.433 -1.511 5.100 1.00 0.00 C ATOM 574 CZ TYR X 38 31.293 -1.211 3.762 1.00 0.00 C ATOM 575 OH TYR X 38 30.100 -1.450 3.121 1.00 0.00 O ATOM 0 H TYR X 38 35.660 -3.594 5.105 1.00 0.00 H new ATOM 0 HA TYR X 38 36.204 -1.581 4.302 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.893 -0.451 6.792 1.00 0.00 H new ATOM 0 HB3 TYR X 38 35.429 0.486 5.411 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.370 -0.020 3.130 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.750 -1.509 6.776 1.00 0.00 H new ATOM 0 HE1 TYR X 38 32.235 -0.445 2.007 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.605 -1.930 5.653 1.00 0.00 H new ATOM 0 HH TYR X 38 29.457 -1.829 3.757 1.00 0.00 H new ATOM 585 N ASP X 39 38.455 -1.944 5.545 1.00 0.00 N ATOM 586 CA ASP X 39 39.781 -1.821 6.149 1.00 0.00 C ATOM 587 C ASP X 39 40.784 -1.208 5.191 1.00 0.00 C ATOM 588 O ASP X 39 41.039 -1.749 4.117 1.00 0.00 O ATOM 589 CB ASP X 39 40.306 -3.180 6.608 1.00 0.00 C ATOM 590 CG ASP X 39 41.435 -3.047 7.605 1.00 0.00 C ATOM 591 OD1 ASP X 39 41.671 -1.917 8.084 1.00 0.00 O ATOM 592 OD2 ASP X 39 42.075 -4.066 7.922 1.00 0.00 O ATOM 0 H ASP X 39 38.401 -2.594 4.761 1.00 0.00 H new ATOM 0 HA ASP X 39 39.667 -1.162 7.010 1.00 0.00 H new ATOM 0 HB2 ASP X 39 39.492 -3.750 7.057 1.00 0.00 H new ATOM 0 HB3 ASP X 39 40.652 -3.745 5.743 1.00 0.00 H new ATOM 597 N ILE X 40 41.490 -0.201 5.680 1.00 0.00 N ATOM 598 CA ILE X 40 42.629 0.344 4.969 1.00 0.00 C ATOM 599 C ILE X 40 43.901 -0.370 5.396 1.00 0.00 C ATOM 600 O ILE X 40 44.914 -0.329 4.702 1.00 0.00 O ATOM 601 CB ILE X 40 42.802 1.868 5.181 1.00 0.00 C ATOM 602 CG1 ILE X 40 42.419 2.295 6.608 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.989 2.638 4.153 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.943 2.604 6.788 1.00 0.00 C ATOM 0 H ILE X 40 41.291 0.255 6.570 1.00 0.00 H new ATOM 0 HA ILE X 40 42.439 0.182 3.908 1.00 0.00 H new ATOM 0 HB ILE X 40 43.858 2.104 5.046 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.700 1.502 7.301 1.00 0.00 H new ATOM 0 HG13 ILE X 40 43.000 3.177 6.880 1.00 0.00 H new ATOM 0 HG21 ILE X 40 42.120 3.708 4.313 1.00 0.00 H new ATOM 0 HG22 ILE X 40 42.329 2.377 3.151 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.935 2.382 4.257 1.00 0.00 H new ATOM 0 HD11 ILE X 40 40.756 2.897 7.821 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.658 3.419 6.122 1.00 0.00 H new ATOM 0 HD13 ILE X 40 40.354 1.718 6.550 1.00 0.00 H new ATOM 616 N GLY X 41 43.833 -1.046 6.536 1.00 0.00 N ATOM 617 CA GLY X 41 44.977 -1.779 7.033 1.00 0.00 C ATOM 618 C GLY X 41 45.399 -2.882 6.095 1.00 0.00 C ATOM 619 O GLY X 41 46.589 -3.140 5.908 1.00 0.00 O ATOM 0 H GLY X 41 43.002 -1.099 7.126 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.810 -1.092 7.181 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.738 -2.205 8.007 1.00 0.00 H new ATOM 623 N ALA X 42 44.417 -3.484 5.452 1.00 0.00 N ATOM 624 CA ALA X 42 44.672 -4.517 4.462 1.00 0.00 C ATOM 625 C ALA X 42 44.612 -3.947 3.050 1.00 0.00 C ATOM 626 O ALA X 42 45.096 -4.564 2.108 1.00 0.00 O ATOM 627 CB ALA X 42 43.682 -5.660 4.616 1.00 0.00 C ATOM 0 H ALA X 42 43.429 -3.275 5.598 1.00 0.00 H new ATOM 0 HA ALA X 42 45.677 -4.903 4.629 1.00 0.00 H new ATOM 0 HB1 ALA X 42 43.889 -6.424 3.866 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.778 -6.093 5.612 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.668 -5.284 4.481 1.00 0.00 H new ATOM 633 N ALA X 43 44.042 -2.756 2.920 1.00 0.00 N ATOM 634 CA ALA X 43 43.949 -2.088 1.623 1.00 0.00 C ATOM 635 C ALA X 43 45.309 -1.576 1.182 1.00 0.00 C ATOM 636 O ALA X 43 45.670 -1.670 0.012 1.00 0.00 O ATOM 637 CB ALA X 43 42.952 -0.941 1.679 1.00 0.00 C ATOM 0 H ALA X 43 43.637 -2.231 3.695 1.00 0.00 H new ATOM 0 HA ALA X 43 43.599 -2.818 0.893 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.898 -0.458 0.704 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.968 -1.327 1.948 1.00 0.00 H new ATOM 0 HB3 ALA X 43 43.274 -0.215 2.426 1.00 0.00 H new ATOM 643 N LEU X 44 46.077 -1.062 2.135 1.00 0.00 N ATOM 644 CA LEU X 44 47.416 -0.575 1.841 1.00 0.00 C ATOM 645 C LEU X 44 48.385 -1.741 1.683 1.00 0.00 C ATOM 646 O LEU X 44 49.429 -1.614 1.044 1.00 0.00 O ATOM 647 CB LEU X 44 47.900 0.389 2.933 1.00 0.00 C ATOM 648 CG LEU X 44 47.429 1.842 2.774 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.947 1.976 3.092 1.00 0.00 C ATOM 650 CD2 LEU X 44 48.246 2.769 3.656 1.00 0.00 C ATOM 0 H LEU X 44 45.797 -0.973 3.112 1.00 0.00 H new ATOM 0 HA LEU X 44 47.380 -0.027 0.900 1.00 0.00 H new ATOM 0 HB2 LEU X 44 47.562 0.017 3.900 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.990 0.376 2.950 1.00 0.00 H new ATOM 0 HG LEU X 44 47.579 2.130 1.734 1.00 0.00 H new ATOM 0 HD11 LEU X 44 45.641 3.015 2.971 1.00 0.00 H new ATOM 0 HD12 LEU X 44 45.371 1.347 2.413 1.00 0.00 H new ATOM 0 HD13 LEU X 44 45.766 1.662 4.120 1.00 0.00 H new ATOM 0 HD21 LEU X 44 47.897 3.794 3.529 1.00 0.00 H new ATOM 0 HD22 LEU X 44 48.132 2.473 4.699 1.00 0.00 H new ATOM 0 HD23 LEU X 44 49.297 2.706 3.374 1.00 0.00 H new ATOM 662 N ASP X 45 47.982 -2.897 2.191 1.00 0.00 N ATOM 663 CA ASP X 45 48.750 -4.127 2.042 1.00 0.00 C ATOM 664 C ASP X 45 48.730 -4.599 0.589 1.00 0.00 C ATOM 665 O ASP X 45 49.668 -5.238 0.114 1.00 0.00 O ATOM 666 CB ASP X 45 48.162 -5.202 2.968 1.00 0.00 C ATOM 667 CG ASP X 45 48.873 -6.538 2.889 1.00 0.00 C ATOM 668 OD1 ASP X 45 48.739 -7.229 1.864 1.00 0.00 O ATOM 669 OD2 ASP X 45 49.550 -6.903 3.865 1.00 0.00 O ATOM 0 H ASP X 45 47.115 -3.010 2.717 1.00 0.00 H new ATOM 0 HA ASP X 45 49.788 -3.941 2.319 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.200 -4.842 3.996 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.111 -5.346 2.719 1.00 0.00 H new ATOM 674 N THR X 46 47.614 -4.376 -0.079 1.00 0.00 N ATOM 675 CA THR X 46 47.429 -4.885 -1.425 1.00 0.00 C ATOM 676 C THR X 46 47.772 -3.857 -2.517 1.00 0.00 C ATOM 677 O THR X 46 47.753 -4.195 -3.701 1.00 0.00 O ATOM 678 CB THR X 46 45.995 -5.392 -1.583 1.00 0.00 C ATOM 679 OG1 THR X 46 45.078 -4.494 -0.991 1.00 0.00 O ATOM 680 CG2 THR X 46 45.760 -6.747 -0.954 1.00 0.00 C ATOM 0 H THR X 46 46.823 -3.847 0.288 1.00 0.00 H new ATOM 0 HA THR X 46 48.131 -5.707 -1.562 1.00 0.00 H new ATOM 0 HB THR X 46 45.842 -5.473 -2.659 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.454 -4.167 -1.672 1.00 0.00 H new ATOM 0 HG21 THR X 46 44.722 -7.043 -1.105 1.00 0.00 H new ATOM 0 HG22 THR X 46 46.418 -7.482 -1.417 1.00 0.00 H new ATOM 0 HG23 THR X 46 45.970 -6.694 0.114 1.00 0.00 H new ATOM 688 N ILE X 47 48.073 -2.605 -2.152 1.00 0.00 N ATOM 689 CA ILE X 47 48.390 -1.605 -3.181 1.00 0.00 C ATOM 690 C ILE X 47 49.889 -1.368 -3.348 1.00 0.00 C ATOM 691 O ILE X 47 50.326 -1.020 -4.444 1.00 0.00 O ATOM 692 CB ILE X 47 47.755 -0.227 -2.874 1.00 0.00 C ATOM 693 CG1 ILE X 47 47.947 0.131 -1.401 1.00 0.00 C ATOM 694 CG2 ILE X 47 46.285 -0.191 -3.248 1.00 0.00 C ATOM 695 CD1 ILE X 47 47.350 1.464 -1.022 1.00 0.00 C ATOM 0 H ILE X 47 48.104 -2.267 -1.190 1.00 0.00 H new ATOM 0 HA ILE X 47 47.977 -2.028 -4.097 1.00 0.00 H new ATOM 0 HB ILE X 47 48.265 0.517 -3.485 1.00 0.00 H new ATOM 0 HG12 ILE X 47 47.498 -0.648 -0.785 1.00 0.00 H new ATOM 0 HG13 ILE X 47 49.013 0.142 -1.174 1.00 0.00 H new ATOM 0 HG21 ILE X 47 45.875 0.792 -3.018 1.00 0.00 H new ATOM 0 HG22 ILE X 47 46.176 -0.389 -4.314 1.00 0.00 H new ATOM 0 HG23 ILE X 47 45.747 -0.951 -2.681 1.00 0.00 H new ATOM 0 HD11 ILE X 47 47.524 1.653 0.037 1.00 0.00 H new ATOM 0 HD12 ILE X 47 47.817 2.253 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE X 47 46.278 1.451 -1.217 1.00 0.00 H new ATOM 707 N GLN X 48 50.661 -1.531 -2.274 1.00 0.00 N ATOM 708 CA GLN X 48 52.112 -1.278 -2.308 1.00 0.00 C ATOM 709 C GLN X 48 52.787 -1.867 -1.078 1.00 0.00 C ATOM 710 O GLN X 48 53.874 -2.443 -1.159 1.00 0.00 O ATOM 711 CB GLN X 48 52.427 0.234 -2.323 1.00 0.00 C ATOM 712 CG GLN X 48 52.177 0.945 -3.647 1.00 0.00 C ATOM 713 CD GLN X 48 51.069 1.979 -3.559 1.00 0.00 C ATOM 714 OE1 GLN X 48 50.018 1.795 -4.350 1.00 0.00 O flip ATOM 715 NE2 GLN X 48 51.159 2.937 -2.790 1.00 0.00 N flip ATOM 0 H GLN X 48 50.311 -1.837 -1.366 1.00 0.00 H new ATOM 0 HA GLN X 48 52.486 -1.744 -3.220 1.00 0.00 H new ATOM 0 HB2 GLN X 48 51.829 0.719 -1.552 1.00 0.00 H new ATOM 0 HB3 GLN X 48 53.473 0.372 -2.049 1.00 0.00 H new ATOM 0 HG2 GLN X 48 53.097 1.431 -3.972 1.00 0.00 H new ATOM 0 HG3 GLN X 48 51.920 0.208 -4.407 1.00 0.00 H new ATOM 0 HE21 GLN X 48 51.984 3.041 -2.199 1.00 0.00 H new ATOM 0 HE22 GLN X 48 50.409 3.626 -2.744 1.00 0.00 H new ATOM 724 N TYR X 49 52.200 -1.579 0.074 1.00 0.00 N ATOM 725 CA TYR X 49 52.787 -1.928 1.362 1.00 0.00 C ATOM 726 C TYR X 49 52.474 -3.376 1.717 1.00 0.00 C ATOM 727 O TYR X 49 51.988 -4.131 0.882 1.00 0.00 O ATOM 728 CB TYR X 49 52.224 -0.990 2.434 1.00 0.00 C ATOM 729 CG TYR X 49 52.233 0.462 2.013 1.00 0.00 C ATOM 730 CD1 TYR X 49 53.409 1.197 1.992 1.00 0.00 C ATOM 731 CD2 TYR X 49 51.061 1.091 1.613 1.00 0.00 C ATOM 732 CE1 TYR X 49 53.416 2.517 1.589 1.00 0.00 C ATOM 733 CE2 TYR X 49 51.060 2.409 1.211 1.00 0.00 C ATOM 734 CZ TYR X 49 52.238 3.118 1.201 1.00 0.00 C ATOM 735 OH TYR X 49 52.239 4.431 0.799 1.00 0.00 O ATOM 0 H TYR X 49 51.304 -1.097 0.144 1.00 0.00 H new ATOM 0 HA TYR X 49 53.870 -1.818 1.307 1.00 0.00 H new ATOM 0 HB2 TYR X 49 51.202 -1.288 2.669 1.00 0.00 H new ATOM 0 HB3 TYR X 49 52.807 -1.101 3.348 1.00 0.00 H new ATOM 0 HD1 TYR X 49 54.334 0.729 2.296 1.00 0.00 H new ATOM 0 HD2 TYR X 49 50.134 0.537 1.617 1.00 0.00 H new ATOM 0 HE1 TYR X 49 54.340 3.076 1.578 1.00 0.00 H new ATOM 0 HE2 TYR X 49 50.139 2.883 0.905 1.00 0.00 H new ATOM 0 HH TYR X 49 51.398 4.632 0.337 1.00 0.00 H new ATOM 745 N SER X 50 52.695 -3.737 2.972 1.00 0.00 N ATOM 746 CA SER X 50 52.367 -5.073 3.454 1.00 0.00 C ATOM 747 C SER X 50 51.861 -4.991 4.885 1.00 0.00 C ATOM 748 O SER X 50 52.610 -5.249 5.832 1.00 0.00 O ATOM 749 CB SER X 50 53.591 -5.989 3.374 1.00 0.00 C ATOM 750 OG SER X 50 54.135 -6.002 2.061 1.00 0.00 O ATOM 0 H SER X 50 53.101 -3.123 3.678 1.00 0.00 H new ATOM 0 HA SER X 50 51.585 -5.494 2.822 1.00 0.00 H new ATOM 0 HB2 SER X 50 54.348 -5.652 4.082 1.00 0.00 H new ATOM 0 HB3 SER X 50 53.311 -7.001 3.665 1.00 0.00 H new ATOM 0 HG SER X 50 54.916 -6.593 2.036 1.00 0.00 H new ATOM 756 N LYS X 51 50.623 -4.514 5.029 1.00 0.00 N ATOM 757 CA LYS X 51 50.025 -4.252 6.333 1.00 0.00 C ATOM 758 C LYS X 51 50.778 -3.107 6.987 1.00 0.00 C ATOM 759 O LYS X 51 51.207 -3.195 8.139 1.00 0.00 O ATOM 760 CB LYS X 51 50.047 -5.510 7.215 1.00 0.00 C ATOM 761 CG LYS X 51 49.107 -5.444 8.411 1.00 0.00 C ATOM 762 CD LYS X 51 47.648 -5.344 7.986 1.00 0.00 C ATOM 763 CE LYS X 51 47.212 -6.545 7.158 1.00 0.00 C ATOM 764 NZ LYS X 51 47.368 -7.827 7.900 1.00 0.00 N ATOM 0 H LYS X 51 50.009 -4.300 4.243 1.00 0.00 H new ATOM 0 HA LYS X 51 48.979 -3.974 6.207 1.00 0.00 H new ATOM 0 HB2 LYS X 51 49.782 -6.374 6.605 1.00 0.00 H new ATOM 0 HB3 LYS X 51 51.064 -5.672 7.573 1.00 0.00 H new ATOM 0 HG2 LYS X 51 49.244 -6.331 9.029 1.00 0.00 H new ATOM 0 HG3 LYS X 51 49.365 -4.583 9.027 1.00 0.00 H new ATOM 0 HD2 LYS X 51 47.017 -5.266 8.871 1.00 0.00 H new ATOM 0 HD3 LYS X 51 47.500 -4.432 7.408 1.00 0.00 H new ATOM 0 HE2 LYS X 51 46.170 -6.422 6.864 1.00 0.00 H new ATOM 0 HE3 LYS X 51 47.800 -6.584 6.241 1.00 0.00 H new ATOM 0 HZ1 LYS X 51 46.921 -8.596 7.362 1.00 0.00 H new ATOM 0 HZ2 LYS X 51 48.379 -8.035 8.026 1.00 0.00 H new ATOM 0 HZ3 LYS X 51 46.913 -7.746 8.832 1.00 0.00 H new ATOM 778 N HIS X 52 51.016 -2.076 6.178 1.00 0.00 N ATOM 779 CA HIS X 52 51.815 -0.926 6.573 1.00 0.00 C ATOM 780 C HIS X 52 53.276 -1.323 6.757 1.00 0.00 C ATOM 781 O HIS X 52 53.756 -1.316 7.906 1.00 0.00 O ATOM 782 CB HIS X 52 51.264 -0.281 7.852 1.00 0.00 C ATOM 783 CG HIS X 52 49.929 0.373 7.668 1.00 0.00 C ATOM 784 ND1 HIS X 52 48.713 0.035 8.167 1.00 0.00 N flip ATOM 785 CD2 HIS X 52 49.727 1.496 6.898 1.00 0.00 C flip ATOM 786 CE1 HIS X 52 47.762 0.944 7.709 1.00 0.00 C flip ATOM 787 NE2 HIS X 52 48.423 1.802 6.953 1.00 0.00 N flip ATOM 788 OXT HIS X 52 53.931 -1.645 5.746 1.00 0.00 O ATOM 0 H HIS X 52 50.656 -2.018 5.225 1.00 0.00 H new ATOM 0 HA HIS X 52 51.757 -0.187 5.773 1.00 0.00 H new ATOM 0 HB2 HIS X 52 51.182 -1.043 8.627 1.00 0.00 H new ATOM 0 HB3 HIS X 52 51.977 0.462 8.210 1.00 0.00 H new ATOM 0 HD1 HIS X 52 48.525 -0.758 8.780 1.00 0.00 H new ATOM 0 HD2 HIS X 52 50.484 2.035 6.348 1.00 0.00 H new ATOM 0 HE1 HIS X 52 46.704 0.947 7.927 1.00 0.00 H new TER 796 HIS X 52