USER MOD reduce.3.24.130724 H: found=0, std=0, add=610, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 611 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 Single : A 6 GLN : amide:sc= -0.0895 X(o=-0.089,f=0) USER MOD Single : A 7 GLN : amide:sc= -2.19 K(o=-2.2,f=-3.5!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -160:sc= -1.11 (180deg=-1.81) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -179:sc= 0 (180deg=-0.000584) USER MOD Single : A 38 SER OG : rot 110:sc= -3.21! USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.978! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 162:sc= -2.65 (180deg=-3.13) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.434 X(o=-0.43,f=-0.73) USER MOD Single : A 52 ASN : amide:sc= -3.24 K(o=-3.2,f=-3.8) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -97:sc= 0.991 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 MET CE :methyl 154:sc= -11.8! (180deg=-16.9!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 -15.094 7.772 -12.485 1.00 0.00 N ATOM 56 CA ASP A 5 -14.894 8.525 -11.218 1.00 0.00 C ATOM 57 C ASP A 5 -13.653 7.955 -10.477 1.00 0.00 C ATOM 58 O ASP A 5 -12.976 8.679 -9.736 1.00 0.00 O ATOM 59 CB ASP A 5 -16.176 8.509 -10.335 1.00 0.00 C ATOM 60 CG ASP A 5 -17.123 9.710 -10.499 1.00 0.00 C ATOM 61 OD1 ASP A 5 -17.214 10.262 -11.618 1.00 0.00 O ATOM 62 OD2 ASP A 5 -17.773 10.107 -9.507 1.00 0.00 O ATOM 0 HA ASP A 5 -14.705 9.574 -11.446 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -16.734 7.599 -10.556 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -15.872 8.451 -9.290 1.00 0.00 H new ATOM 67 N GLN A 6 -13.392 6.647 -10.661 1.00 0.00 N ATOM 68 CA GLN A 6 -12.276 5.935 -9.983 1.00 0.00 C ATOM 69 C GLN A 6 -10.944 6.647 -10.346 1.00 0.00 C ATOM 70 O GLN A 6 -10.324 7.299 -9.497 1.00 0.00 O ATOM 71 CB GLN A 6 -12.272 4.430 -10.380 1.00 0.00 C ATOM 72 CG GLN A 6 -10.922 3.686 -10.232 1.00 0.00 C ATOM 73 CD GLN A 6 -10.800 2.412 -11.087 1.00 0.00 C ATOM 74 OE1 GLN A 6 -11.587 1.475 -10.953 1.00 0.00 O ATOM 75 NE2 GLN A 6 -9.823 2.349 -11.980 1.00 0.00 N ATOM 0 H GLN A 6 -13.942 6.051 -11.279 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.402 5.969 -8.901 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -13.016 3.914 -9.773 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -12.596 4.349 -11.418 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.115 4.367 -10.500 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.780 3.421 -9.184 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.176 3.130 -12.084 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.718 1.519 -12.564 1.00 0.00 H new ATOM 84 N GLN A 7 -10.506 6.485 -11.608 1.00 0.00 N ATOM 85 CA GLN A 7 -9.196 6.995 -12.094 1.00 0.00 C ATOM 86 C GLN A 7 -9.195 8.546 -12.010 1.00 0.00 C ATOM 87 O GLN A 7 -8.204 9.154 -11.585 1.00 0.00 O ATOM 88 CB GLN A 7 -8.920 6.547 -13.558 1.00 0.00 C ATOM 89 CG GLN A 7 -9.860 7.134 -14.637 1.00 0.00 C ATOM 90 CD GLN A 7 -9.333 8.455 -15.222 1.00 0.00 C ATOM 91 OE1 GLN A 7 -8.166 8.566 -15.598 1.00 0.00 O ATOM 92 NE2 GLN A 7 -10.170 9.478 -15.311 1.00 0.00 N ATOM 0 H GLN A 7 -11.045 5.998 -12.325 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.407 6.582 -11.465 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.895 6.817 -13.812 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.984 5.460 -13.602 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.983 6.408 -15.441 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.846 7.300 -14.204 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.135 9.376 -14.997 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.849 10.367 -15.694 1.00 0.00 H new ATOM 101 N ALA A 8 -10.310 9.174 -12.428 1.00 0.00 N ATOM 102 CA ALA A 8 -10.462 10.654 -12.417 1.00 0.00 C ATOM 103 C ALA A 8 -10.210 11.214 -10.990 1.00 0.00 C ATOM 104 O ALA A 8 -9.757 12.354 -10.832 1.00 0.00 O ATOM 105 CB ALA A 8 -11.866 11.019 -12.936 1.00 0.00 C ATOM 0 H ALA A 8 -11.129 8.680 -12.782 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.721 11.109 -13.075 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.985 12.102 -12.931 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.987 10.645 -13.953 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.621 10.568 -12.292 1.00 0.00 H new ATOM 111 N GLU A 9 -10.532 10.406 -9.963 1.00 0.00 N ATOM 112 CA GLU A 9 -10.445 10.820 -8.537 1.00 0.00 C ATOM 113 C GLU A 9 -8.953 10.896 -8.115 1.00 0.00 C ATOM 114 O GLU A 9 -8.570 11.744 -7.299 1.00 0.00 O ATOM 115 CB GLU A 9 -11.259 9.871 -7.610 1.00 0.00 C ATOM 116 CG GLU A 9 -10.487 8.690 -6.975 1.00 0.00 C ATOM 117 CD GLU A 9 -10.460 8.743 -5.446 1.00 0.00 C ATOM 118 OE1 GLU A 9 -9.581 9.427 -4.878 1.00 0.00 O ATOM 119 OE2 GLU A 9 -11.324 8.104 -4.804 1.00 0.00 O ATOM 0 H GLU A 9 -10.860 9.449 -10.090 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.892 11.808 -8.429 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -11.690 10.468 -6.806 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -12.090 9.464 -8.185 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.944 7.753 -7.292 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.464 8.689 -7.351 1.00 0.00 H new ATOM 126 N ALA A 10 -8.124 9.997 -8.677 1.00 0.00 N ATOM 127 CA ALA A 10 -6.683 9.891 -8.324 1.00 0.00 C ATOM 128 C ALA A 10 -5.890 11.065 -8.962 1.00 0.00 C ATOM 129 O ALA A 10 -4.886 11.524 -8.405 1.00 0.00 O ATOM 130 CB ALA A 10 -6.151 8.520 -8.786 1.00 0.00 C ATOM 0 H ALA A 10 -8.424 9.326 -9.384 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.554 9.962 -7.244 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.095 8.435 -8.531 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.710 7.727 -8.289 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.272 8.428 -9.865 1.00 0.00 H new ATOM 136 N ARG A 11 -6.343 11.514 -10.147 1.00 0.00 N ATOM 137 CA ARG A 11 -5.646 12.554 -10.949 1.00 0.00 C ATOM 138 C ARG A 11 -5.895 13.931 -10.275 1.00 0.00 C ATOM 139 O ARG A 11 -4.979 14.754 -10.166 1.00 0.00 O ATOM 140 CB ARG A 11 -6.152 12.544 -12.420 1.00 0.00 C ATOM 141 CG ARG A 11 -5.256 13.306 -13.425 1.00 0.00 C ATOM 142 CD ARG A 11 -4.660 12.386 -14.507 1.00 0.00 C ATOM 143 NE ARG A 11 -5.674 11.994 -15.518 1.00 0.00 N ATOM 144 CZ ARG A 11 -5.660 10.835 -16.208 1.00 0.00 C ATOM 145 NH1 ARG A 11 -5.165 9.727 -15.674 1.00 0.00 N ATOM 146 NH2 ARG A 11 -6.140 10.769 -17.442 1.00 0.00 N ATOM 0 H ARG A 11 -7.200 11.171 -10.581 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.575 12.351 -10.980 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.243 11.509 -12.750 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.152 12.977 -12.447 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.841 14.091 -13.904 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.446 13.796 -12.884 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.832 12.895 -15.001 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.250 11.492 -14.038 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.435 12.647 -15.704 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.787 9.742 -14.727 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.163 8.859 -16.210 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.528 11.603 -17.884 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.122 9.885 -17.950 1.00 0.00 H new ATOM 160 N ALA A 12 -7.151 14.167 -9.849 1.00 0.00 N ATOM 161 CA ALA A 12 -7.565 15.451 -9.223 1.00 0.00 C ATOM 162 C ALA A 12 -6.864 15.618 -7.848 1.00 0.00 C ATOM 163 O ALA A 12 -6.530 16.737 -7.440 1.00 0.00 O ATOM 164 CB ALA A 12 -9.101 15.485 -9.093 1.00 0.00 C ATOM 0 H ALA A 12 -7.905 13.484 -9.925 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.261 16.289 -9.850 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.407 16.425 -8.634 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.552 15.400 -10.082 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.432 14.653 -8.471 1.00 0.00 H new ATOM 170 N PHE A 13 -6.669 14.492 -7.136 1.00 0.00 N ATOM 171 CA PHE A 13 -6.034 14.481 -5.791 1.00 0.00 C ATOM 172 C PHE A 13 -4.531 14.850 -5.923 1.00 0.00 C ATOM 173 O PHE A 13 -4.018 15.688 -5.173 1.00 0.00 O ATOM 174 CB PHE A 13 -6.271 13.092 -5.131 1.00 0.00 C ATOM 175 CG PHE A 13 -5.606 12.896 -3.754 1.00 0.00 C ATOM 176 CD1 PHE A 13 -5.021 13.979 -3.087 1.00 0.00 C ATOM 177 CD2 PHE A 13 -5.596 11.633 -3.148 1.00 0.00 C ATOM 178 CE1 PHE A 13 -4.440 13.802 -1.834 1.00 0.00 C ATOM 179 CE2 PHE A 13 -5.013 11.459 -1.896 1.00 0.00 C ATOM 180 CZ PHE A 13 -4.436 12.543 -1.239 1.00 0.00 C ATOM 0 H PHE A 13 -6.943 13.567 -7.468 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.483 15.229 -5.138 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.345 12.938 -5.023 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.904 12.319 -5.807 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.020 14.956 -3.546 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.043 10.790 -3.655 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.992 14.642 -1.323 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.008 10.483 -1.434 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.985 12.407 -0.267 1.00 0.00 H new ATOM 190 N LEU A 14 -3.852 14.230 -6.906 1.00 0.00 N ATOM 191 CA LEU A 14 -2.404 14.447 -7.161 1.00 0.00 C ATOM 192 C LEU A 14 -2.252 15.758 -7.979 1.00 0.00 C ATOM 193 O LEU A 14 -3.235 16.289 -8.509 1.00 0.00 O ATOM 194 CB LEU A 14 -1.780 13.226 -7.903 1.00 0.00 C ATOM 195 CG LEU A 14 -2.076 11.810 -7.327 1.00 0.00 C ATOM 196 CD1 LEU A 14 -2.121 10.751 -8.446 1.00 0.00 C ATOM 197 CD2 LEU A 14 -1.061 11.388 -6.245 1.00 0.00 C ATOM 0 H LEU A 14 -4.284 13.565 -7.548 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.864 14.543 -6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.125 13.248 -8.937 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.699 13.362 -7.925 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.056 11.871 -6.855 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.329 9.773 -8.013 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.905 11.007 -9.158 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.160 10.723 -8.959 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.314 10.393 -5.877 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.058 11.373 -6.673 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.093 12.099 -5.419 1.00 0.00 H new ATOM 209 N SER A 15 -1.004 16.248 -8.094 1.00 0.00 N ATOM 210 CA SER A 15 -0.685 17.499 -8.832 1.00 0.00 C ATOM 211 C SER A 15 -0.015 17.152 -10.190 1.00 0.00 C ATOM 212 O SER A 15 0.078 15.978 -10.566 1.00 0.00 O ATOM 213 CB SER A 15 0.206 18.404 -7.951 1.00 0.00 C ATOM 214 OG SER A 15 -0.572 19.171 -7.038 1.00 0.00 O ATOM 0 H SER A 15 -0.187 15.796 -7.683 1.00 0.00 H new ATOM 0 HA SER A 15 -1.599 18.051 -9.053 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.917 17.790 -7.398 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.788 19.072 -8.586 1.00 0.00 H new ATOM 0 HG SER A 15 0.020 19.731 -6.494 1.00 0.00 H new ATOM 220 N GLU A 16 0.438 18.191 -10.915 1.00 0.00 N ATOM 221 CA GLU A 16 1.097 18.033 -12.239 1.00 0.00 C ATOM 222 C GLU A 16 2.580 17.637 -12.006 1.00 0.00 C ATOM 223 O GLU A 16 3.142 16.825 -12.750 1.00 0.00 O ATOM 224 CB GLU A 16 0.923 19.326 -13.087 1.00 0.00 C ATOM 225 CG GLU A 16 1.801 19.443 -14.356 1.00 0.00 C ATOM 226 CD GLU A 16 1.147 20.222 -15.501 1.00 0.00 C ATOM 227 OE1 GLU A 16 -0.100 20.301 -15.546 1.00 0.00 O ATOM 228 OE2 GLU A 16 1.879 20.756 -16.364 1.00 0.00 O ATOM 0 H GLU A 16 0.362 19.161 -10.608 1.00 0.00 H new ATOM 0 HA GLU A 16 0.629 17.236 -12.817 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.122 19.399 -13.387 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.131 20.184 -12.448 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.740 19.928 -14.091 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.048 18.441 -14.707 1.00 0.00 H new ATOM 235 N GLU A 17 3.194 18.228 -10.961 1.00 0.00 N ATOM 236 CA GLU A 17 4.625 18.002 -10.626 1.00 0.00 C ATOM 237 C GLU A 17 4.736 16.675 -9.827 1.00 0.00 C ATOM 238 O GLU A 17 5.668 15.890 -10.033 1.00 0.00 O ATOM 239 CB GLU A 17 5.213 19.232 -9.874 1.00 0.00 C ATOM 240 CG GLU A 17 5.440 20.512 -10.712 1.00 0.00 C ATOM 241 CD GLU A 17 4.425 20.710 -11.843 1.00 0.00 C ATOM 242 OE1 GLU A 17 3.313 21.217 -11.576 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.737 20.363 -13.003 1.00 0.00 O ATOM 0 H GLU A 17 2.721 18.872 -10.327 1.00 0.00 H new ATOM 0 HA GLU A 17 5.226 17.900 -11.530 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.544 19.479 -9.049 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.166 18.939 -9.435 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.403 21.377 -10.050 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.442 20.480 -11.140 1.00 0.00 H new ATOM 250 N MET A 18 3.788 16.458 -8.896 1.00 0.00 N ATOM 251 CA MET A 18 3.764 15.252 -8.027 1.00 0.00 C ATOM 252 C MET A 18 3.625 14.008 -8.947 1.00 0.00 C ATOM 253 O MET A 18 4.229 12.960 -8.686 1.00 0.00 O ATOM 254 CB MET A 18 2.627 15.333 -6.970 1.00 0.00 C ATOM 255 CG MET A 18 2.946 16.146 -5.702 1.00 0.00 C ATOM 256 SD MET A 18 2.026 15.485 -4.294 1.00 0.00 S ATOM 257 CE MET A 18 0.437 15.103 -5.059 1.00 0.00 C ATOM 0 H MET A 18 3.019 17.105 -8.721 1.00 0.00 H new ATOM 0 HA MET A 18 4.689 15.180 -7.456 1.00 0.00 H new ATOM 0 HB2 MET A 18 1.746 15.766 -7.444 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.362 14.319 -6.671 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.016 16.110 -5.497 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.686 17.193 -5.857 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.330 15.030 -4.288 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.172 15.894 -5.761 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.508 14.154 -5.591 1.00 0.00 H new ATOM 267 N ILE A 19 2.815 14.141 -10.014 1.00 0.00 N ATOM 268 CA ILE A 19 2.493 13.022 -10.940 1.00 0.00 C ATOM 269 C ILE A 19 3.824 12.639 -11.642 1.00 0.00 C ATOM 270 O ILE A 19 4.066 11.461 -11.930 1.00 0.00 O ATOM 271 CB ILE A 19 1.310 13.385 -11.914 1.00 0.00 C ATOM 272 CG1 ILE A 19 -0.090 13.027 -11.322 1.00 0.00 C ATOM 273 CG2 ILE A 19 1.474 12.740 -13.317 1.00 0.00 C ATOM 274 CD1 ILE A 19 -1.275 13.846 -11.860 1.00 0.00 C ATOM 0 H ILE A 19 2.363 15.021 -10.264 1.00 0.00 H new ATOM 0 HA ILE A 19 2.111 12.150 -10.409 1.00 0.00 H new ATOM 0 HB ILE A 19 1.359 14.468 -12.030 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.285 11.972 -11.514 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.048 13.152 -10.240 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.631 13.023 -13.948 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.401 13.089 -13.772 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.505 11.655 -13.217 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.195 13.513 -11.380 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.115 14.902 -11.644 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.356 13.704 -12.938 1.00 0.00 H new ATOM 286 N ALA A 20 4.663 13.650 -11.939 1.00 0.00 N ATOM 287 CA ALA A 20 5.936 13.456 -12.685 1.00 0.00 C ATOM 288 C ALA A 20 6.852 12.454 -11.931 1.00 0.00 C ATOM 289 O ALA A 20 7.604 11.695 -12.554 1.00 0.00 O ATOM 290 CB ALA A 20 6.617 14.825 -12.878 1.00 0.00 C ATOM 0 H ALA A 20 4.486 14.619 -11.674 1.00 0.00 H new ATOM 0 HA ALA A 20 5.735 13.030 -13.668 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.551 14.693 -13.424 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.957 15.483 -13.442 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.825 15.268 -11.904 1.00 0.00 H new ATOM 296 N GLU A 21 6.797 12.490 -10.587 1.00 0.00 N ATOM 297 CA GLU A 21 7.609 11.598 -9.717 1.00 0.00 C ATOM 298 C GLU A 21 7.362 10.129 -10.158 1.00 0.00 C ATOM 299 O GLU A 21 8.304 9.346 -10.327 1.00 0.00 O ATOM 300 CB GLU A 21 7.284 11.863 -8.220 1.00 0.00 C ATOM 301 CG GLU A 21 8.412 11.569 -7.202 1.00 0.00 C ATOM 302 CD GLU A 21 9.302 12.775 -6.887 1.00 0.00 C ATOM 303 OE1 GLU A 21 10.312 12.984 -7.595 1.00 0.00 O ATOM 304 OE2 GLU A 21 8.993 13.523 -5.932 1.00 0.00 O ATOM 0 H GLU A 21 6.195 13.131 -10.070 1.00 0.00 H new ATOM 0 HA GLU A 21 8.674 11.802 -9.827 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.994 12.908 -8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.416 11.263 -7.949 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.965 11.209 -6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.035 10.763 -7.589 1.00 0.00 H new ATOM 311 N PHE A 22 6.075 9.765 -10.308 1.00 0.00 N ATOM 312 CA PHE A 22 5.646 8.382 -10.642 1.00 0.00 C ATOM 313 C PHE A 22 5.871 8.125 -12.158 1.00 0.00 C ATOM 314 O PHE A 22 5.936 6.963 -12.584 1.00 0.00 O ATOM 315 CB PHE A 22 4.159 8.158 -10.226 1.00 0.00 C ATOM 316 CG PHE A 22 3.820 8.545 -8.772 1.00 0.00 C ATOM 317 CD1 PHE A 22 3.578 9.881 -8.433 1.00 0.00 C ATOM 318 CD2 PHE A 22 3.776 7.566 -7.772 1.00 0.00 C ATOM 319 CE1 PHE A 22 3.293 10.231 -7.115 1.00 0.00 C ATOM 320 CE2 PHE A 22 3.492 7.918 -6.455 1.00 0.00 C ATOM 321 CZ PHE A 22 3.252 9.250 -6.127 1.00 0.00 C ATOM 0 H PHE A 22 5.298 10.417 -10.202 1.00 0.00 H new ATOM 0 HA PHE A 22 6.246 7.664 -10.083 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.520 8.732 -10.897 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.912 7.107 -10.373 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.612 10.644 -9.196 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.963 6.532 -8.023 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.104 11.263 -6.859 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.458 7.158 -5.688 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.034 9.523 -5.105 1.00 0.00 H new ATOM 331 N LYS A 23 5.956 9.201 -12.962 1.00 0.00 N ATOM 332 CA LYS A 23 6.159 9.116 -14.434 1.00 0.00 C ATOM 333 C LYS A 23 7.424 8.256 -14.696 1.00 0.00 C ATOM 334 O LYS A 23 7.393 7.314 -15.499 1.00 0.00 O ATOM 335 CB LYS A 23 6.301 10.529 -15.071 1.00 0.00 C ATOM 336 CG LYS A 23 5.413 10.843 -16.298 1.00 0.00 C ATOM 337 CD LYS A 23 6.053 10.513 -17.663 1.00 0.00 C ATOM 338 CE LYS A 23 5.071 10.683 -18.837 1.00 0.00 C ATOM 339 NZ LYS A 23 5.462 9.857 -19.992 1.00 0.00 N ATOM 0 H LYS A 23 5.887 10.158 -12.616 1.00 0.00 H new ATOM 0 HA LYS A 23 5.289 8.652 -14.898 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.087 11.270 -14.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.342 10.665 -15.364 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.481 10.286 -16.206 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.155 11.902 -16.280 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.916 11.159 -17.821 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.421 9.487 -17.648 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.067 10.408 -18.515 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.035 11.731 -19.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.780 9.995 -20.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.411 10.137 -20.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.472 8.855 -19.714 1.00 0.00 H new ATOM 353 N ALA A 24 8.539 8.613 -14.032 1.00 0.00 N ATOM 354 CA ALA A 24 9.855 7.952 -14.242 1.00 0.00 C ATOM 355 C ALA A 24 9.736 6.430 -13.954 1.00 0.00 C ATOM 356 O ALA A 24 9.842 5.602 -14.866 1.00 0.00 O ATOM 357 CB ALA A 24 10.907 8.628 -13.341 1.00 0.00 C ATOM 0 H ALA A 24 8.561 9.361 -13.339 1.00 0.00 H new ATOM 0 HA ALA A 24 10.172 8.062 -15.279 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.875 8.149 -13.489 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.982 9.684 -13.599 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.609 8.529 -12.297 1.00 0.00 H new ATOM 363 N ALA A 25 9.545 6.082 -12.668 1.00 0.00 N ATOM 364 CA ALA A 25 9.449 4.669 -12.213 1.00 0.00 C ATOM 365 C ALA A 25 8.462 3.868 -13.106 1.00 0.00 C ATOM 366 O ALA A 25 8.611 2.650 -13.270 1.00 0.00 O ATOM 367 CB ALA A 25 9.024 4.650 -10.731 1.00 0.00 C ATOM 0 H ALA A 25 9.452 6.762 -11.914 1.00 0.00 H new ATOM 0 HA ALA A 25 10.421 4.184 -12.305 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.950 3.618 -10.387 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.765 5.180 -10.133 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.055 5.138 -10.624 1.00 0.00 H new ATOM 373 N PHE A 26 7.455 4.567 -13.668 1.00 0.00 N ATOM 374 CA PHE A 26 6.367 3.922 -14.453 1.00 0.00 C ATOM 375 C PHE A 26 7.014 3.180 -15.654 1.00 0.00 C ATOM 376 O PHE A 26 6.796 1.978 -15.846 1.00 0.00 O ATOM 377 CB PHE A 26 5.301 4.962 -14.914 1.00 0.00 C ATOM 378 CG PHE A 26 4.369 4.480 -16.049 1.00 0.00 C ATOM 379 CD1 PHE A 26 4.775 4.564 -17.386 1.00 0.00 C ATOM 380 CD2 PHE A 26 3.117 3.932 -15.747 1.00 0.00 C ATOM 381 CE1 PHE A 26 3.965 4.055 -18.399 1.00 0.00 C ATOM 382 CE2 PHE A 26 2.307 3.427 -16.762 1.00 0.00 C ATOM 383 CZ PHE A 26 2.740 3.471 -18.084 1.00 0.00 C ATOM 0 H PHE A 26 7.367 5.581 -13.596 1.00 0.00 H new ATOM 0 HA PHE A 26 5.833 3.205 -13.829 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.690 5.239 -14.055 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.815 5.865 -15.244 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.720 5.025 -17.633 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.777 3.900 -14.722 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.287 4.113 -19.428 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.344 3.002 -16.523 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.125 3.052 -18.867 1.00 0.00 H new ATOM 393 N ASP A 27 7.818 3.914 -16.446 1.00 0.00 N ATOM 394 CA ASP A 27 8.493 3.363 -17.651 1.00 0.00 C ATOM 395 C ASP A 27 9.465 2.236 -17.204 1.00 0.00 C ATOM 396 O ASP A 27 9.669 1.258 -17.935 1.00 0.00 O ATOM 397 CB ASP A 27 9.203 4.478 -18.472 1.00 0.00 C ATOM 398 CG ASP A 27 9.985 5.525 -17.659 1.00 0.00 C ATOM 399 OD1 ASP A 27 11.166 5.277 -17.328 1.00 0.00 O ATOM 400 OD2 ASP A 27 9.420 6.598 -17.355 1.00 0.00 O ATOM 0 H ASP A 27 8.021 4.899 -16.276 1.00 0.00 H new ATOM 0 HA ASP A 27 7.751 2.935 -18.325 1.00 0.00 H new ATOM 0 HB2 ASP A 27 9.891 4.003 -19.172 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.451 4.997 -19.067 1.00 0.00 H new ATOM 405 N MET A 28 10.066 2.399 -16.008 1.00 0.00 N ATOM 406 CA MET A 28 11.072 1.441 -15.474 1.00 0.00 C ATOM 407 C MET A 28 10.423 0.030 -15.469 1.00 0.00 C ATOM 408 O MET A 28 11.041 -0.953 -15.893 1.00 0.00 O ATOM 409 CB MET A 28 11.583 1.855 -14.064 1.00 0.00 C ATOM 410 CG MET A 28 13.030 1.445 -13.728 1.00 0.00 C ATOM 411 SD MET A 28 13.399 1.833 -12.003 1.00 0.00 S ATOM 412 CE MET A 28 13.728 3.605 -12.102 1.00 0.00 C ATOM 0 H MET A 28 9.875 3.186 -15.387 1.00 0.00 H new ATOM 0 HA MET A 28 11.957 1.440 -16.111 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.502 2.938 -13.972 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.919 1.421 -13.316 1.00 0.00 H new ATOM 0 HG2 MET A 28 13.165 0.378 -13.906 1.00 0.00 H new ATOM 0 HG3 MET A 28 13.726 1.968 -14.384 1.00 0.00 H new ATOM 0 HE1 MET A 28 13.988 3.983 -11.113 1.00 0.00 H new ATOM 0 HE2 MET A 28 14.556 3.784 -12.788 1.00 0.00 H new ATOM 0 HE3 MET A 28 12.839 4.120 -12.464 1.00 0.00 H new ATOM 422 N PHE A 29 9.181 -0.053 -14.954 1.00 0.00 N ATOM 423 CA PHE A 29 8.456 -1.341 -14.790 1.00 0.00 C ATOM 424 C PHE A 29 8.036 -1.852 -16.195 1.00 0.00 C ATOM 425 O PHE A 29 7.990 -3.063 -16.439 1.00 0.00 O ATOM 426 CB PHE A 29 7.234 -1.171 -13.839 1.00 0.00 C ATOM 427 CG PHE A 29 7.580 -0.824 -12.377 1.00 0.00 C ATOM 428 CD1 PHE A 29 8.911 -0.822 -11.944 1.00 0.00 C ATOM 429 CD2 PHE A 29 6.564 -0.507 -11.468 1.00 0.00 C ATOM 430 CE1 PHE A 29 9.221 -0.490 -10.627 1.00 0.00 C ATOM 431 CE2 PHE A 29 6.877 -0.175 -10.152 1.00 0.00 C ATOM 432 CZ PHE A 29 8.205 -0.163 -9.734 1.00 0.00 C ATOM 0 H PHE A 29 8.650 0.760 -14.641 1.00 0.00 H new ATOM 0 HA PHE A 29 9.107 -2.082 -14.326 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.590 -0.388 -14.238 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.656 -2.095 -13.849 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.701 -1.079 -12.634 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.533 -0.520 -11.788 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.250 -0.486 -10.299 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.090 0.073 -9.456 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.447 0.101 -8.715 1.00 0.00 H new ATOM 442 N ASP A 30 7.709 -0.910 -17.100 1.00 0.00 N ATOM 443 CA ASP A 30 7.221 -1.232 -18.467 1.00 0.00 C ATOM 444 C ASP A 30 8.231 -2.204 -19.140 1.00 0.00 C ATOM 445 O ASP A 30 7.842 -3.269 -19.633 1.00 0.00 O ATOM 446 CB ASP A 30 6.978 0.055 -19.308 1.00 0.00 C ATOM 447 CG ASP A 30 5.941 -0.062 -20.438 1.00 0.00 C ATOM 448 OD1 ASP A 30 5.762 -1.173 -20.985 1.00 0.00 O ATOM 449 OD2 ASP A 30 5.307 0.959 -20.785 1.00 0.00 O ATOM 0 H ASP A 30 7.773 0.091 -16.912 1.00 0.00 H new ATOM 0 HA ASP A 30 6.251 -1.726 -18.404 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.663 0.851 -18.634 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.928 0.364 -19.744 1.00 0.00 H new ATOM 454 N ALA A 31 9.515 -1.805 -19.181 1.00 0.00 N ATOM 455 CA ALA A 31 10.631 -2.589 -19.777 1.00 0.00 C ATOM 456 C ALA A 31 10.780 -2.256 -21.288 1.00 0.00 C ATOM 457 O ALA A 31 11.904 -2.135 -21.795 1.00 0.00 O ATOM 458 CB ALA A 31 10.406 -4.097 -19.544 1.00 0.00 C ATOM 0 H ALA A 31 9.820 -0.912 -18.795 1.00 0.00 H new ATOM 0 HA ALA A 31 11.564 -2.313 -19.286 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.229 -4.660 -19.985 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.362 -4.297 -18.473 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.468 -4.401 -20.009 1.00 0.00 H new ATOM 464 N ASP A 32 9.641 -2.086 -21.985 1.00 0.00 N ATOM 465 CA ASP A 32 9.608 -1.713 -23.424 1.00 0.00 C ATOM 466 C ASP A 32 9.315 -0.193 -23.538 1.00 0.00 C ATOM 467 O ASP A 32 10.009 0.534 -24.260 1.00 0.00 O ATOM 468 CB ASP A 32 8.589 -2.581 -24.218 1.00 0.00 C ATOM 469 CG ASP A 32 7.273 -1.888 -24.612 1.00 0.00 C ATOM 470 OD1 ASP A 32 7.278 -1.080 -25.568 1.00 0.00 O ATOM 471 OD2 ASP A 32 6.233 -2.149 -23.967 1.00 0.00 O ATOM 0 H ASP A 32 8.715 -2.202 -21.573 1.00 0.00 H new ATOM 0 HA ASP A 32 10.578 -1.915 -23.878 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.075 -2.936 -25.127 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.348 -3.460 -23.621 1.00 0.00 H new ATOM 476 N GLY A 33 8.281 0.275 -22.813 1.00 0.00 N ATOM 477 CA GLY A 33 7.897 1.712 -22.788 1.00 0.00 C ATOM 478 C GLY A 33 6.880 2.051 -23.909 1.00 0.00 C ATOM 479 O GLY A 33 7.100 2.962 -24.716 1.00 0.00 O ATOM 0 H GLY A 33 7.690 -0.319 -22.232 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.465 1.957 -21.818 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.788 2.329 -22.905 1.00 0.00 H new ATOM 483 N GLY A 34 5.773 1.283 -23.966 1.00 0.00 N ATOM 484 CA GLY A 34 4.761 1.412 -25.044 1.00 0.00 C ATOM 485 C GLY A 34 3.635 2.385 -24.610 1.00 0.00 C ATOM 486 O GLY A 34 3.096 3.144 -25.425 1.00 0.00 O ATOM 0 H GLY A 34 5.553 0.563 -23.277 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.235 1.776 -25.955 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.338 0.434 -25.274 1.00 0.00 H new ATOM 490 N GLY A 35 3.308 2.371 -23.302 1.00 0.00 N ATOM 491 CA GLY A 35 2.290 3.278 -22.717 1.00 0.00 C ATOM 492 C GLY A 35 1.211 2.458 -21.963 1.00 0.00 C ATOM 493 O GLY A 35 0.019 2.787 -22.008 1.00 0.00 O ATOM 0 H GLY A 35 3.735 1.739 -22.625 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.768 3.980 -22.033 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.823 3.869 -23.505 1.00 0.00 H new ATOM 497 N ASP A 36 1.651 1.387 -21.275 1.00 0.00 N ATOM 498 CA ASP A 36 0.747 0.429 -20.586 1.00 0.00 C ATOM 499 C ASP A 36 1.565 -0.836 -20.202 1.00 0.00 C ATOM 500 O ASP A 36 2.331 -1.363 -21.017 1.00 0.00 O ATOM 501 CB ASP A 36 -0.503 0.094 -21.450 1.00 0.00 C ATOM 502 CG ASP A 36 -0.308 0.159 -22.975 1.00 0.00 C ATOM 503 OD1 ASP A 36 0.652 -0.456 -23.490 1.00 0.00 O ATOM 504 OD2 ASP A 36 -1.112 0.831 -23.659 1.00 0.00 O ATOM 0 H ASP A 36 2.640 1.157 -21.178 1.00 0.00 H new ATOM 0 HA ASP A 36 0.356 0.883 -19.675 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.841 -0.909 -21.190 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.303 0.782 -21.177 1.00 0.00 H new ATOM 509 N ILE A 37 1.389 -1.308 -18.952 1.00 0.00 N ATOM 510 CA ILE A 37 2.168 -2.439 -18.381 1.00 0.00 C ATOM 511 C ILE A 37 1.380 -3.761 -18.592 1.00 0.00 C ATOM 512 O ILE A 37 0.285 -3.762 -19.170 1.00 0.00 O ATOM 513 CB ILE A 37 2.603 -2.224 -16.883 1.00 0.00 C ATOM 514 CG1 ILE A 37 2.571 -0.745 -16.383 1.00 0.00 C ATOM 515 CG2 ILE A 37 3.970 -2.894 -16.597 1.00 0.00 C ATOM 516 CD1 ILE A 37 3.363 -0.455 -15.098 1.00 0.00 C ATOM 0 H ILE A 37 0.703 -0.919 -18.304 1.00 0.00 H new ATOM 0 HA ILE A 37 3.113 -2.497 -18.921 1.00 0.00 H new ATOM 0 HB ILE A 37 1.832 -2.722 -16.295 1.00 0.00 H new ATOM 0 HG12 ILE A 37 2.956 -0.105 -17.177 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.532 -0.459 -16.219 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.245 -2.729 -15.555 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.898 -3.965 -16.788 1.00 0.00 H new ATOM 0 HG23 ILE A 37 4.731 -2.460 -17.246 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.271 0.601 -14.844 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.967 -1.060 -14.282 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.413 -0.700 -15.255 1.00 0.00 H new ATOM 528 N SER A 38 1.955 -4.886 -18.126 1.00 0.00 N ATOM 529 CA SER A 38 1.333 -6.231 -18.266 1.00 0.00 C ATOM 530 C SER A 38 1.866 -7.175 -17.154 1.00 0.00 C ATOM 531 O SER A 38 2.519 -6.727 -16.204 1.00 0.00 O ATOM 532 CB SER A 38 1.608 -6.779 -19.685 1.00 0.00 C ATOM 533 OG SER A 38 0.511 -6.533 -20.559 1.00 0.00 O ATOM 0 H SER A 38 2.855 -4.897 -17.645 1.00 0.00 H new ATOM 0 HA SER A 38 0.252 -6.163 -18.142 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.508 -6.314 -20.088 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.800 -7.851 -19.632 1.00 0.00 H new ATOM 0 HG SER A 38 0.765 -5.856 -21.220 1.00 0.00 H new ATOM 539 N THR A 39 1.581 -8.483 -17.299 1.00 0.00 N ATOM 540 CA THR A 39 2.010 -9.528 -16.332 1.00 0.00 C ATOM 541 C THR A 39 3.476 -9.932 -16.649 1.00 0.00 C ATOM 542 O THR A 39 4.306 -10.055 -15.739 1.00 0.00 O ATOM 543 CB THR A 39 1.039 -10.751 -16.317 1.00 0.00 C ATOM 544 OG1 THR A 39 0.142 -10.700 -17.425 1.00 0.00 O ATOM 545 CG2 THR A 39 0.200 -10.906 -15.034 1.00 0.00 C ATOM 0 H THR A 39 1.048 -8.851 -18.087 1.00 0.00 H new ATOM 0 HA THR A 39 1.970 -9.121 -15.322 1.00 0.00 H new ATOM 0 HB THR A 39 1.702 -11.614 -16.373 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.456 -11.476 -17.398 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.441 -11.783 -15.122 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.864 -11.026 -14.178 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.417 -10.018 -14.893 1.00 0.00 H new ATOM 553 N LYS A 40 3.779 -10.136 -17.944 1.00 0.00 N ATOM 554 CA LYS A 40 5.139 -10.527 -18.406 1.00 0.00 C ATOM 555 C LYS A 40 6.053 -9.271 -18.372 1.00 0.00 C ATOM 556 O LYS A 40 7.168 -9.313 -17.840 1.00 0.00 O ATOM 557 CB LYS A 40 5.034 -11.190 -19.810 1.00 0.00 C ATOM 558 CG LYS A 40 6.368 -11.475 -20.545 1.00 0.00 C ATOM 559 CD LYS A 40 6.365 -11.561 -22.091 1.00 0.00 C ATOM 560 CE LYS A 40 5.435 -12.616 -22.726 1.00 0.00 C ATOM 561 NZ LYS A 40 6.126 -13.856 -23.124 1.00 0.00 N ATOM 0 H LYS A 40 3.101 -10.038 -18.699 1.00 0.00 H new ATOM 0 HA LYS A 40 5.592 -11.270 -17.749 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.496 -12.132 -19.702 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.426 -10.547 -20.446 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.075 -10.696 -20.259 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.760 -12.417 -20.163 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.089 -10.583 -22.485 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.384 -11.762 -22.422 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.644 -12.863 -22.018 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.954 -12.182 -23.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.440 -14.517 -23.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.863 -13.634 -23.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.563 -14.294 -22.288 1.00 0.00 H new ATOM 575 N GLU A 41 5.545 -8.152 -18.922 1.00 0.00 N ATOM 576 CA GLU A 41 6.235 -6.836 -18.879 1.00 0.00 C ATOM 577 C GLU A 41 6.724 -6.567 -17.430 1.00 0.00 C ATOM 578 O GLU A 41 7.931 -6.475 -17.177 1.00 0.00 O ATOM 579 CB GLU A 41 5.316 -5.703 -19.420 1.00 0.00 C ATOM 580 CG GLU A 41 5.613 -5.148 -20.836 1.00 0.00 C ATOM 581 CD GLU A 41 4.363 -4.777 -21.641 1.00 0.00 C ATOM 582 OE1 GLU A 41 3.373 -4.305 -21.038 1.00 0.00 O ATOM 583 OE2 GLU A 41 4.364 -4.959 -22.878 1.00 0.00 O ATOM 0 H GLU A 41 4.649 -8.128 -19.408 1.00 0.00 H new ATOM 0 HA GLU A 41 7.106 -6.855 -19.534 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.290 -6.071 -19.413 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.361 -4.871 -18.718 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.246 -4.266 -20.743 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.183 -5.892 -21.393 1.00 0.00 H new ATOM 590 N LEU A 42 5.766 -6.412 -16.498 1.00 0.00 N ATOM 591 CA LEU A 42 6.059 -6.138 -15.065 1.00 0.00 C ATOM 592 C LEU A 42 6.972 -7.271 -14.526 1.00 0.00 C ATOM 593 O LEU A 42 7.812 -7.037 -13.646 1.00 0.00 O ATOM 594 CB LEU A 42 4.739 -6.021 -14.243 1.00 0.00 C ATOM 595 CG LEU A 42 4.869 -5.757 -12.714 1.00 0.00 C ATOM 596 CD1 LEU A 42 4.828 -4.247 -12.402 1.00 0.00 C ATOM 597 CD2 LEU A 42 3.790 -6.492 -11.893 1.00 0.00 C ATOM 0 H LEU A 42 4.770 -6.471 -16.708 1.00 0.00 H new ATOM 0 HA LEU A 42 6.576 -5.184 -14.964 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.144 -5.216 -14.674 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.174 -6.943 -14.379 1.00 0.00 H new ATOM 0 HG LEU A 42 5.839 -6.156 -12.418 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.921 -4.095 -11.327 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.652 -3.748 -12.912 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.882 -3.830 -12.747 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.927 -6.273 -10.834 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.802 -6.157 -12.208 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.878 -7.566 -12.056 1.00 0.00 H new ATOM 609 N GLY A 43 6.779 -8.502 -15.036 1.00 0.00 N ATOM 610 CA GLY A 43 7.489 -9.708 -14.542 1.00 0.00 C ATOM 611 C GLY A 43 9.009 -9.438 -14.394 1.00 0.00 C ATOM 612 O GLY A 43 9.669 -10.013 -13.517 1.00 0.00 O ATOM 0 H GLY A 43 6.130 -8.693 -15.799 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.074 -10.010 -13.580 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.329 -10.537 -15.232 1.00 0.00 H new ATOM 616 N THR A 44 9.547 -8.561 -15.261 1.00 0.00 N ATOM 617 CA THR A 44 11.004 -8.272 -15.327 1.00 0.00 C ATOM 618 C THR A 44 11.451 -7.641 -13.980 1.00 0.00 C ATOM 619 O THR A 44 12.376 -8.138 -13.326 1.00 0.00 O ATOM 620 CB THR A 44 11.372 -7.386 -16.559 1.00 0.00 C ATOM 621 OG1 THR A 44 11.952 -8.178 -17.593 1.00 0.00 O ATOM 622 CG2 THR A 44 12.328 -6.216 -16.263 1.00 0.00 C ATOM 0 H THR A 44 8.994 -8.032 -15.935 1.00 0.00 H new ATOM 0 HA THR A 44 11.550 -9.204 -15.474 1.00 0.00 H new ATOM 0 HB THR A 44 10.421 -6.950 -16.866 1.00 0.00 H new ATOM 0 HG1 THR A 44 12.174 -7.606 -18.357 1.00 0.00 H new ATOM 0 HG21 THR A 44 12.521 -5.663 -17.182 1.00 0.00 H new ATOM 0 HG22 THR A 44 11.873 -5.552 -15.528 1.00 0.00 H new ATOM 0 HG23 THR A 44 13.267 -6.604 -15.869 1.00 0.00 H new ATOM 630 N VAL A 45 10.798 -6.527 -13.600 1.00 0.00 N ATOM 631 CA VAL A 45 11.164 -5.730 -12.398 1.00 0.00 C ATOM 632 C VAL A 45 10.990 -6.649 -11.158 1.00 0.00 C ATOM 633 O VAL A 45 11.763 -6.561 -10.195 1.00 0.00 O ATOM 634 CB VAL A 45 10.352 -4.389 -12.312 1.00 0.00 C ATOM 635 CG1 VAL A 45 9.887 -4.018 -10.882 1.00 0.00 C ATOM 636 CG2 VAL A 45 11.125 -3.181 -12.894 1.00 0.00 C ATOM 0 H VAL A 45 10.001 -6.148 -14.112 1.00 0.00 H new ATOM 0 HA VAL A 45 12.203 -5.406 -12.452 1.00 0.00 H new ATOM 0 HB VAL A 45 9.470 -4.593 -12.919 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.334 -3.079 -10.911 1.00 0.00 H new ATOM 0 HG12 VAL A 45 9.243 -4.807 -10.493 1.00 0.00 H new ATOM 0 HG13 VAL A 45 10.756 -3.907 -10.234 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.514 -2.282 -12.807 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.054 -3.043 -12.341 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.352 -3.366 -13.944 1.00 0.00 H new ATOM 646 N MET A 46 9.951 -7.504 -11.184 1.00 0.00 N ATOM 647 CA MET A 46 9.637 -8.438 -10.070 1.00 0.00 C ATOM 648 C MET A 46 10.879 -9.344 -9.845 1.00 0.00 C ATOM 649 O MET A 46 11.218 -9.679 -8.705 1.00 0.00 O ATOM 650 CB MET A 46 8.351 -9.261 -10.363 1.00 0.00 C ATOM 651 CG MET A 46 7.031 -8.647 -9.859 1.00 0.00 C ATOM 652 SD MET A 46 6.081 -9.884 -8.948 1.00 0.00 S ATOM 653 CE MET A 46 5.424 -10.889 -10.296 1.00 0.00 C ATOM 0 H MET A 46 9.305 -7.572 -11.970 1.00 0.00 H new ATOM 0 HA MET A 46 9.426 -7.880 -9.158 1.00 0.00 H new ATOM 0 HB2 MET A 46 8.274 -9.407 -11.440 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.465 -10.248 -9.915 1.00 0.00 H new ATOM 0 HG2 MET A 46 7.240 -7.792 -9.216 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.447 -8.277 -10.702 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.095 -11.852 -9.905 1.00 0.00 H new ATOM 0 HE2 MET A 46 4.579 -10.375 -10.754 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.201 -11.047 -11.044 1.00 0.00 H new ATOM 663 N ARG A 47 11.527 -9.751 -10.953 1.00 0.00 N ATOM 664 CA ARG A 47 12.702 -10.661 -10.922 1.00 0.00 C ATOM 665 C ARG A 47 13.755 -10.089 -9.933 1.00 0.00 C ATOM 666 O ARG A 47 14.443 -10.842 -9.235 1.00 0.00 O ATOM 667 CB ARG A 47 13.299 -10.830 -12.347 1.00 0.00 C ATOM 668 CG ARG A 47 13.905 -12.223 -12.636 1.00 0.00 C ATOM 669 CD ARG A 47 15.391 -12.166 -13.045 1.00 0.00 C ATOM 670 NE ARG A 47 16.200 -13.205 -12.357 1.00 0.00 N ATOM 671 CZ ARG A 47 17.380 -13.686 -12.803 1.00 0.00 C ATOM 672 NH1 ARG A 47 17.973 -13.286 -13.927 1.00 0.00 N ATOM 673 NH2 ARG A 47 17.984 -14.612 -12.080 1.00 0.00 N ATOM 0 H ARG A 47 11.257 -9.463 -11.894 1.00 0.00 H new ATOM 0 HA ARG A 47 12.394 -11.649 -10.580 1.00 0.00 H new ATOM 0 HB2 ARG A 47 12.517 -10.631 -13.079 1.00 0.00 H new ATOM 0 HB3 ARG A 47 14.072 -10.076 -12.493 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.803 -12.848 -11.749 1.00 0.00 H new ATOM 0 HG3 ARG A 47 13.334 -12.703 -13.431 1.00 0.00 H new ATOM 0 HD2 ARG A 47 15.475 -12.297 -14.124 1.00 0.00 H new ATOM 0 HD3 ARG A 47 15.793 -11.180 -12.811 1.00 0.00 H new ATOM 0 HE ARG A 47 15.837 -13.583 -11.482 1.00 0.00 H new ATOM 0 HH11 ARG A 47 17.534 -12.573 -14.510 1.00 0.00 H new ATOM 0 HH12 ARG A 47 18.866 -13.693 -14.205 1.00 0.00 H new ATOM 0 HH21 ARG A 47 17.557 -14.942 -11.214 1.00 0.00 H new ATOM 0 HH22 ARG A 47 18.877 -14.997 -12.388 1.00 0.00 H new ATOM 687 N MET A 48 13.881 -8.750 -9.910 1.00 0.00 N ATOM 688 CA MET A 48 14.827 -8.025 -9.021 1.00 0.00 C ATOM 689 C MET A 48 14.117 -7.783 -7.662 1.00 0.00 C ATOM 690 O MET A 48 13.669 -6.666 -7.374 1.00 0.00 O ATOM 691 CB MET A 48 15.310 -6.699 -9.677 1.00 0.00 C ATOM 692 CG MET A 48 15.185 -6.578 -11.208 1.00 0.00 C ATOM 693 SD MET A 48 16.434 -5.419 -11.830 1.00 0.00 S ATOM 694 CE MET A 48 15.432 -4.386 -12.919 1.00 0.00 C ATOM 0 H MET A 48 13.331 -8.132 -10.507 1.00 0.00 H new ATOM 0 HA MET A 48 15.724 -8.621 -8.856 1.00 0.00 H new ATOM 0 HB2 MET A 48 14.751 -5.878 -9.228 1.00 0.00 H new ATOM 0 HB3 MET A 48 16.357 -6.554 -9.412 1.00 0.00 H new ATOM 0 HG2 MET A 48 15.318 -7.555 -11.672 1.00 0.00 H new ATOM 0 HG3 MET A 48 14.187 -6.231 -11.475 1.00 0.00 H new ATOM 0 HE1 MET A 48 16.061 -3.623 -13.377 1.00 0.00 H new ATOM 0 HE2 MET A 48 14.986 -5.004 -13.698 1.00 0.00 H new ATOM 0 HE3 MET A 48 14.643 -3.906 -12.340 1.00 0.00 H new ATOM 704 N LEU A 49 14.019 -8.844 -6.839 1.00 0.00 N ATOM 705 CA LEU A 49 13.386 -8.778 -5.495 1.00 0.00 C ATOM 706 C LEU A 49 14.009 -9.895 -4.616 1.00 0.00 C ATOM 707 O LEU A 49 14.459 -9.646 -3.491 1.00 0.00 O ATOM 708 CB LEU A 49 11.837 -8.920 -5.602 1.00 0.00 C ATOM 709 CG LEU A 49 11.001 -8.624 -4.323 1.00 0.00 C ATOM 710 CD1 LEU A 49 10.870 -9.855 -3.403 1.00 0.00 C ATOM 711 CD2 LEU A 49 11.592 -7.439 -3.531 1.00 0.00 C ATOM 0 H LEU A 49 14.373 -9.770 -7.079 1.00 0.00 H new ATOM 0 HA LEU A 49 13.575 -7.808 -5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.491 -8.253 -6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 49 11.613 -9.937 -5.923 1.00 0.00 H new ATOM 0 HG LEU A 49 10.001 -8.360 -4.668 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.278 -9.593 -2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 49 10.378 -10.663 -3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.861 -10.180 -3.087 1.00 0.00 H new ATOM 0 HD21 LEU A 49 10.986 -7.256 -2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 49 12.613 -7.675 -3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 49 11.595 -6.547 -4.158 1.00 0.00 H new ATOM 723 N GLY A 50 14.056 -11.127 -5.161 1.00 0.00 N ATOM 724 CA GLY A 50 14.640 -12.295 -4.456 1.00 0.00 C ATOM 725 C GLY A 50 14.402 -13.587 -5.279 1.00 0.00 C ATOM 726 O GLY A 50 15.351 -14.315 -5.601 1.00 0.00 O ATOM 0 H GLY A 50 13.696 -11.343 -6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 50 15.709 -12.142 -4.306 1.00 0.00 H new ATOM 0 HA3 GLY A 50 14.190 -12.396 -3.468 1.00 0.00 H new ATOM 730 N GLN A 51 13.129 -13.842 -5.634 1.00 0.00 N ATOM 731 CA GLN A 51 12.708 -15.073 -6.354 1.00 0.00 C ATOM 732 C GLN A 51 12.505 -14.716 -7.851 1.00 0.00 C ATOM 733 O GLN A 51 12.893 -13.630 -8.300 1.00 0.00 O ATOM 734 CB GLN A 51 11.426 -15.666 -5.703 1.00 0.00 C ATOM 735 CG GLN A 51 11.622 -16.940 -4.845 1.00 0.00 C ATOM 736 CD GLN A 51 12.454 -18.044 -5.523 1.00 0.00 C ATOM 737 OE1 GLN A 51 13.667 -18.135 -5.336 1.00 0.00 O ATOM 738 NE2 GLN A 51 11.828 -18.902 -6.314 1.00 0.00 N ATOM 0 H GLN A 51 12.358 -13.205 -5.433 1.00 0.00 H new ATOM 0 HA GLN A 51 13.474 -15.845 -6.284 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.973 -14.898 -5.077 1.00 0.00 H new ATOM 0 HB3 GLN A 51 10.713 -15.893 -6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 51 12.105 -16.661 -3.909 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.643 -17.345 -4.590 1.00 0.00 H new ATOM 0 HE21 GLN A 51 10.822 -18.818 -6.463 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.351 -19.647 -6.775 1.00 0.00 H new ATOM 747 N ASN A 52 11.887 -15.641 -8.609 1.00 0.00 N ATOM 748 CA ASN A 52 11.589 -15.442 -10.052 1.00 0.00 C ATOM 749 C ASN A 52 10.361 -16.322 -10.486 1.00 0.00 C ATOM 750 O ASN A 52 10.571 -17.504 -10.783 1.00 0.00 O ATOM 751 CB ASN A 52 12.867 -15.765 -10.874 1.00 0.00 C ATOM 752 CG ASN A 52 12.919 -15.118 -12.274 1.00 0.00 C ATOM 753 OD1 ASN A 52 11.931 -14.569 -12.761 1.00 0.00 O ATOM 754 ND2 ASN A 52 14.061 -15.164 -12.945 1.00 0.00 N ATOM 0 H ASN A 52 11.579 -16.544 -8.248 1.00 0.00 H new ATOM 0 HA ASN A 52 11.311 -14.405 -10.242 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.739 -15.439 -10.306 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.946 -16.846 -10.986 1.00 0.00 H new ATOM 0 HD21 ASN A 52 14.125 -14.743 -13.872 1.00 0.00 H new ATOM 0 HD22 ASN A 52 14.876 -15.621 -12.535 1.00 0.00 H new ATOM 761 N PRO A 53 9.086 -15.823 -10.510 1.00 0.00 N ATOM 762 CA PRO A 53 7.898 -16.639 -10.870 1.00 0.00 C ATOM 763 C PRO A 53 7.755 -16.822 -12.405 1.00 0.00 C ATOM 764 O PRO A 53 8.576 -16.322 -13.183 1.00 0.00 O ATOM 765 CB PRO A 53 6.751 -15.837 -10.220 1.00 0.00 C ATOM 766 CG PRO A 53 7.214 -14.378 -10.218 1.00 0.00 C ATOM 767 CD PRO A 53 8.732 -14.453 -10.068 1.00 0.00 C ATOM 0 HA PRO A 53 7.937 -17.670 -10.518 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.825 -15.953 -10.783 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.554 -16.187 -9.207 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.932 -13.872 -11.141 1.00 0.00 H new ATOM 0 HG3 PRO A 53 6.762 -13.820 -9.398 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.228 -13.699 -10.679 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.037 -14.278 -9.036 1.00 0.00 H new ATOM 775 N THR A 54 6.695 -17.539 -12.825 1.00 0.00 N ATOM 776 CA THR A 54 6.411 -17.809 -14.260 1.00 0.00 C ATOM 777 C THR A 54 5.288 -16.848 -14.739 1.00 0.00 C ATOM 778 O THR A 54 4.867 -15.945 -14.006 1.00 0.00 O ATOM 779 CB THR A 54 6.069 -19.311 -14.518 1.00 0.00 C ATOM 780 OG1 THR A 54 6.478 -19.703 -15.826 1.00 0.00 O ATOM 781 CG2 THR A 54 4.583 -19.683 -14.353 1.00 0.00 C ATOM 0 H THR A 54 6.011 -17.948 -12.188 1.00 0.00 H new ATOM 0 HA THR A 54 7.309 -17.616 -14.847 1.00 0.00 H new ATOM 0 HB THR A 54 6.619 -19.845 -13.744 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.257 -20.647 -15.969 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.450 -20.746 -14.553 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.264 -19.463 -13.334 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.983 -19.104 -15.054 1.00 0.00 H new ATOM 789 N LYS A 55 4.835 -17.041 -15.993 1.00 0.00 N ATOM 790 CA LYS A 55 3.835 -16.154 -16.644 1.00 0.00 C ATOM 791 C LYS A 55 2.424 -16.583 -16.156 1.00 0.00 C ATOM 792 O LYS A 55 1.539 -15.742 -15.961 1.00 0.00 O ATOM 793 CB LYS A 55 3.979 -16.220 -18.195 1.00 0.00 C ATOM 794 CG LYS A 55 5.302 -15.694 -18.804 1.00 0.00 C ATOM 795 CD LYS A 55 6.166 -16.758 -19.519 1.00 0.00 C ATOM 796 CE LYS A 55 7.487 -17.103 -18.802 1.00 0.00 C ATOM 797 NZ LYS A 55 8.528 -16.069 -18.967 1.00 0.00 N ATOM 0 H LYS A 55 5.146 -17.811 -16.586 1.00 0.00 H new ATOM 0 HA LYS A 55 3.998 -15.112 -16.368 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.855 -17.258 -18.502 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.156 -15.656 -18.635 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.066 -14.902 -19.515 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.895 -15.242 -18.009 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.579 -17.670 -19.628 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.396 -16.404 -20.524 1.00 0.00 H new ATOM 0 HE2 LYS A 55 7.290 -17.244 -17.739 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.863 -18.052 -19.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.390 -16.360 -18.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 8.742 -15.950 -19.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.187 -15.167 -18.577 1.00 0.00 H new ATOM 811 N GLU A 56 2.227 -17.905 -15.994 1.00 0.00 N ATOM 812 CA GLU A 56 0.911 -18.492 -15.625 1.00 0.00 C ATOM 813 C GLU A 56 0.637 -18.180 -14.129 1.00 0.00 C ATOM 814 O GLU A 56 -0.517 -18.009 -13.720 1.00 0.00 O ATOM 815 CB GLU A 56 0.884 -20.011 -15.961 1.00 0.00 C ATOM 816 CG GLU A 56 0.421 -20.395 -17.386 1.00 0.00 C ATOM 817 CD GLU A 56 -0.065 -21.841 -17.520 1.00 0.00 C ATOM 818 OE1 GLU A 56 -1.224 -22.127 -17.146 1.00 0.00 O ATOM 819 OE2 GLU A 56 0.709 -22.698 -18.002 1.00 0.00 O ATOM 0 H GLU A 56 2.966 -18.598 -16.113 1.00 0.00 H new ATOM 0 HA GLU A 56 0.104 -18.048 -16.208 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.886 -20.412 -15.808 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.230 -20.507 -15.244 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.383 -19.724 -17.688 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.247 -20.235 -18.080 1.00 0.00 H new ATOM 826 N GLU A 57 1.715 -18.121 -13.324 1.00 0.00 N ATOM 827 CA GLU A 57 1.629 -17.805 -11.873 1.00 0.00 C ATOM 828 C GLU A 57 1.497 -16.268 -11.698 1.00 0.00 C ATOM 829 O GLU A 57 0.860 -15.791 -10.751 1.00 0.00 O ATOM 830 CB GLU A 57 2.840 -18.397 -11.096 1.00 0.00 C ATOM 831 CG GLU A 57 3.860 -17.405 -10.485 1.00 0.00 C ATOM 832 CD GLU A 57 4.463 -17.863 -9.153 1.00 0.00 C ATOM 833 OE1 GLU A 57 5.248 -18.837 -9.148 1.00 0.00 O ATOM 834 OE2 GLU A 57 4.151 -17.254 -8.106 1.00 0.00 O ATOM 0 H GLU A 57 2.666 -18.289 -13.652 1.00 0.00 H new ATOM 0 HA GLU A 57 0.743 -18.273 -11.444 1.00 0.00 H new ATOM 0 HB2 GLU A 57 2.450 -19.016 -10.288 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.381 -19.059 -11.772 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.667 -17.245 -11.200 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.370 -16.443 -10.337 1.00 0.00 H new ATOM 841 N LEU A 58 2.108 -15.505 -12.624 1.00 0.00 N ATOM 842 CA LEU A 58 1.989 -14.024 -12.663 1.00 0.00 C ATOM 843 C LEU A 58 0.504 -13.645 -12.917 1.00 0.00 C ATOM 844 O LEU A 58 0.025 -12.612 -12.435 1.00 0.00 O ATOM 845 CB LEU A 58 2.971 -13.473 -13.737 1.00 0.00 C ATOM 846 CG LEU A 58 4.297 -12.848 -13.216 1.00 0.00 C ATOM 847 CD1 LEU A 58 5.522 -13.224 -14.076 1.00 0.00 C ATOM 848 CD2 LEU A 58 4.173 -11.314 -13.126 1.00 0.00 C ATOM 0 H LEU A 58 2.696 -15.889 -13.364 1.00 0.00 H new ATOM 0 HA LEU A 58 2.270 -13.567 -11.714 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.223 -14.287 -14.417 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.446 -12.718 -14.323 1.00 0.00 H new ATOM 0 HG LEU A 58 4.463 -13.265 -12.222 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.415 -12.757 -13.661 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.646 -14.307 -14.079 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.371 -12.874 -15.097 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.110 -10.894 -12.760 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.955 -10.908 -14.114 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.366 -11.054 -12.441 1.00 0.00 H new ATOM 860 N ASP A 59 -0.197 -14.480 -13.705 1.00 0.00 N ATOM 861 CA ASP A 59 -1.634 -14.284 -14.035 1.00 0.00 C ATOM 862 C ASP A 59 -2.412 -13.940 -12.735 1.00 0.00 C ATOM 863 O ASP A 59 -3.450 -13.266 -12.786 1.00 0.00 O ATOM 864 CB ASP A 59 -2.226 -15.520 -14.774 1.00 0.00 C ATOM 865 CG ASP A 59 -3.700 -15.410 -15.199 1.00 0.00 C ATOM 866 OD1 ASP A 59 -3.987 -14.743 -16.218 1.00 0.00 O ATOM 867 OD2 ASP A 59 -4.573 -15.984 -14.512 1.00 0.00 O ATOM 0 H ASP A 59 0.210 -15.311 -14.134 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.735 -13.449 -14.728 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.625 -15.708 -15.664 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.119 -16.391 -14.127 1.00 0.00 H new ATOM 872 N ALA A 60 -1.920 -14.435 -11.585 1.00 0.00 N ATOM 873 CA ALA A 60 -2.555 -14.198 -10.261 1.00 0.00 C ATOM 874 C ALA A 60 -2.291 -12.740 -9.793 1.00 0.00 C ATOM 875 O ALA A 60 -3.215 -12.034 -9.374 1.00 0.00 O ATOM 876 CB ALA A 60 -2.016 -15.231 -9.252 1.00 0.00 C ATOM 0 H ALA A 60 -1.077 -15.008 -11.539 1.00 0.00 H new ATOM 0 HA ALA A 60 -3.635 -14.322 -10.336 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.477 -15.064 -8.279 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.254 -16.237 -9.598 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.935 -15.124 -9.165 1.00 0.00 H new ATOM 882 N ILE A 61 -1.013 -12.323 -9.842 1.00 0.00 N ATOM 883 CA ILE A 61 -0.565 -10.966 -9.424 1.00 0.00 C ATOM 884 C ILE A 61 -1.541 -9.943 -10.062 1.00 0.00 C ATOM 885 O ILE A 61 -2.000 -9.006 -9.394 1.00 0.00 O ATOM 886 CB ILE A 61 0.959 -10.734 -9.764 1.00 0.00 C ATOM 887 CG1 ILE A 61 1.829 -11.919 -9.229 1.00 0.00 C ATOM 888 CG2 ILE A 61 1.504 -9.375 -9.249 1.00 0.00 C ATOM 889 CD1 ILE A 61 1.233 -12.687 -8.032 1.00 0.00 C ATOM 0 H ILE A 61 -0.252 -12.915 -10.173 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.607 -10.841 -8.342 1.00 0.00 H new ATOM 0 HB ILE A 61 1.030 -10.699 -10.851 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.995 -12.623 -10.044 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.805 -11.530 -8.940 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.556 -9.280 -9.516 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.939 -8.561 -9.703 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.399 -9.328 -8.165 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.912 -13.487 -7.738 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.093 -12.004 -7.194 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.271 -13.114 -8.316 1.00 0.00 H new ATOM 901 N ILE A 62 -1.847 -10.130 -11.359 1.00 0.00 N ATOM 902 CA ILE A 62 -2.674 -9.186 -12.160 1.00 0.00 C ATOM 903 C ILE A 62 -4.155 -9.442 -11.767 1.00 0.00 C ATOM 904 O ILE A 62 -4.979 -8.519 -11.806 1.00 0.00 O ATOM 905 CB ILE A 62 -2.370 -9.306 -13.702 1.00 0.00 C ATOM 906 CG1 ILE A 62 -1.145 -8.443 -14.144 1.00 0.00 C ATOM 907 CG2 ILE A 62 -3.604 -8.966 -14.581 1.00 0.00 C ATOM 908 CD1 ILE A 62 -0.929 -8.315 -15.661 1.00 0.00 C ATOM 0 H ILE A 62 -1.530 -10.941 -11.890 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.431 -8.147 -11.938 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.118 -10.354 -13.862 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.260 -7.443 -13.727 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -0.245 -8.871 -13.703 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.339 -9.065 -15.634 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.418 -9.652 -14.346 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.922 -7.943 -14.381 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.053 -7.696 -15.853 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.775 -9.305 -16.091 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.806 -7.854 -16.116 1.00 0.00 H new ATOM 920 N GLU A 63 -4.487 -10.700 -11.421 1.00 0.00 N ATOM 921 CA GLU A 63 -5.865 -11.100 -11.025 1.00 0.00 C ATOM 922 C GLU A 63 -6.401 -10.080 -9.982 1.00 0.00 C ATOM 923 O GLU A 63 -7.362 -9.349 -10.251 1.00 0.00 O ATOM 924 CB GLU A 63 -5.882 -12.571 -10.515 1.00 0.00 C ATOM 925 CG GLU A 63 -7.261 -13.272 -10.477 1.00 0.00 C ATOM 926 CD GLU A 63 -7.641 -13.978 -11.782 1.00 0.00 C ATOM 927 OE1 GLU A 63 -8.127 -13.302 -12.717 1.00 0.00 O ATOM 928 OE2 GLU A 63 -7.460 -15.212 -11.878 1.00 0.00 O ATOM 0 H GLU A 63 -3.817 -11.469 -11.406 1.00 0.00 H new ATOM 0 HA GLU A 63 -6.534 -11.077 -11.885 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -5.217 -13.159 -11.148 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -5.462 -12.588 -9.509 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -7.263 -14.002 -9.668 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.026 -12.532 -10.241 1.00 0.00 H new ATOM 935 N GLU A 64 -5.786 -10.071 -8.785 1.00 0.00 N ATOM 936 CA GLU A 64 -6.243 -9.244 -7.636 1.00 0.00 C ATOM 937 C GLU A 64 -6.472 -7.787 -8.127 1.00 0.00 C ATOM 938 O GLU A 64 -7.617 -7.361 -8.320 1.00 0.00 O ATOM 939 CB GLU A 64 -5.229 -9.352 -6.462 1.00 0.00 C ATOM 940 CG GLU A 64 -5.513 -10.442 -5.401 1.00 0.00 C ATOM 941 CD GLU A 64 -6.757 -10.178 -4.547 1.00 0.00 C ATOM 942 OE1 GLU A 64 -6.691 -9.333 -3.626 1.00 0.00 O ATOM 943 OE2 GLU A 64 -7.805 -10.817 -4.790 1.00 0.00 O ATOM 0 H GLU A 64 -4.960 -10.633 -8.580 1.00 0.00 H new ATOM 0 HA GLU A 64 -7.193 -9.609 -7.246 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.240 -9.534 -6.882 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.188 -8.387 -5.957 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.629 -11.402 -5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.647 -10.529 -4.745 1.00 0.00 H new ATOM 950 N VAL A 65 -5.370 -7.032 -8.292 1.00 0.00 N ATOM 951 CA VAL A 65 -5.413 -5.615 -8.748 1.00 0.00 C ATOM 952 C VAL A 65 -6.170 -5.587 -10.104 1.00 0.00 C ATOM 953 O VAL A 65 -6.502 -6.640 -10.667 1.00 0.00 O ATOM 954 CB VAL A 65 -3.980 -4.974 -8.801 1.00 0.00 C ATOM 955 CG1 VAL A 65 -2.828 -6.008 -8.905 1.00 0.00 C ATOM 956 CG2 VAL A 65 -3.800 -3.944 -9.941 1.00 0.00 C ATOM 0 H VAL A 65 -4.426 -7.377 -8.116 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.952 -4.991 -8.035 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.913 -4.464 -7.840 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.872 -5.486 -8.937 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.852 -6.668 -8.038 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.949 -6.598 -9.814 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -2.786 -3.545 -9.914 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -3.973 -4.430 -10.901 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.514 -3.130 -9.812 1.00 0.00 H new ATOM 966 N ASP A 66 -6.445 -4.374 -10.620 1.00 0.00 N ATOM 967 CA ASP A 66 -7.161 -4.184 -11.911 1.00 0.00 C ATOM 968 C ASP A 66 -8.684 -4.364 -11.669 1.00 0.00 C ATOM 969 O ASP A 66 -9.284 -5.356 -12.101 1.00 0.00 O ATOM 970 CB ASP A 66 -6.613 -5.134 -13.015 1.00 0.00 C ATOM 971 CG ASP A 66 -6.509 -4.543 -14.431 1.00 0.00 C ATOM 972 OD1 ASP A 66 -7.463 -3.870 -14.879 1.00 0.00 O ATOM 973 OD2 ASP A 66 -5.475 -4.759 -15.102 1.00 0.00 O ATOM 0 H ASP A 66 -6.183 -3.500 -10.164 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.986 -3.174 -12.282 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -5.623 -5.475 -12.713 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -7.254 -6.015 -13.058 1.00 0.00 H new ATOM 978 N GLU A 67 -9.289 -3.404 -10.947 1.00 0.00 N ATOM 979 CA GLU A 67 -10.729 -3.418 -10.580 1.00 0.00 C ATOM 980 C GLU A 67 -11.563 -2.759 -11.711 1.00 0.00 C ATOM 981 O GLU A 67 -12.662 -2.239 -11.451 1.00 0.00 O ATOM 982 CB GLU A 67 -10.930 -2.725 -9.197 1.00 0.00 C ATOM 983 CG GLU A 67 -12.280 -2.983 -8.488 1.00 0.00 C ATOM 984 CD GLU A 67 -12.206 -4.008 -7.351 1.00 0.00 C ATOM 985 OE1 GLU A 67 -11.452 -4.998 -7.477 1.00 0.00 O ATOM 986 OE2 GLU A 67 -12.905 -3.829 -6.329 1.00 0.00 O ATOM 0 H GLU A 67 -8.793 -2.585 -10.595 1.00 0.00 H new ATOM 0 HA GLU A 67 -11.083 -4.444 -10.476 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -10.128 -3.048 -8.533 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -10.816 -1.650 -9.334 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.654 -2.040 -8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -13.005 -3.327 -9.226 1.00 0.00 H new ATOM 993 N ASP A 68 -11.056 -2.774 -12.957 1.00 0.00 N ATOM 994 CA ASP A 68 -11.724 -2.140 -14.125 1.00 0.00 C ATOM 995 C ASP A 68 -12.028 -3.236 -15.181 1.00 0.00 C ATOM 996 O ASP A 68 -13.109 -3.262 -15.782 1.00 0.00 O ATOM 997 CB ASP A 68 -10.880 -0.967 -14.702 1.00 0.00 C ATOM 998 CG ASP A 68 -10.107 -1.263 -15.999 1.00 0.00 C ATOM 999 OD1 ASP A 68 -9.209 -2.134 -15.984 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -10.392 -0.620 -17.033 1.00 0.00 O ATOM 0 H ASP A 68 -10.171 -3.225 -13.190 1.00 0.00 H new ATOM 0 HA ASP A 68 -12.666 -1.692 -13.810 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -11.545 -0.123 -14.884 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -10.166 -0.652 -13.941 1.00 0.00 H new ATOM 1005 N GLY A 69 -11.050 -4.136 -15.412 1.00 0.00 N ATOM 1006 CA GLY A 69 -11.189 -5.233 -16.403 1.00 0.00 C ATOM 1007 C GLY A 69 -10.426 -4.879 -17.706 1.00 0.00 C ATOM 1008 O GLY A 69 -10.911 -4.091 -18.528 1.00 0.00 O ATOM 0 H GLY A 69 -10.153 -4.128 -14.927 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -10.799 -6.161 -15.986 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -12.243 -5.401 -16.625 1.00 0.00 H new ATOM 1012 N SER A 70 -9.231 -5.476 -17.876 1.00 0.00 N ATOM 1013 CA SER A 70 -8.333 -5.194 -19.027 1.00 0.00 C ATOM 1014 C SER A 70 -7.149 -6.198 -19.029 1.00 0.00 C ATOM 1015 O SER A 70 -6.768 -6.736 -20.075 1.00 0.00 O ATOM 1016 CB SER A 70 -7.859 -3.724 -18.962 1.00 0.00 C ATOM 1017 OG SER A 70 -7.337 -3.402 -17.677 1.00 0.00 O ATOM 0 H SER A 70 -8.856 -6.166 -17.225 1.00 0.00 H new ATOM 0 HA SER A 70 -8.870 -5.326 -19.967 1.00 0.00 H new ATOM 0 HB2 SER A 70 -7.095 -3.553 -19.720 1.00 0.00 H new ATOM 0 HB3 SER A 70 -8.692 -3.061 -19.194 1.00 0.00 H new ATOM 0 HG SER A 70 -8.032 -2.966 -17.142 1.00 0.00 H new ATOM 1023 N GLY A 71 -6.556 -6.425 -17.839 1.00 0.00 N ATOM 1024 CA GLY A 71 -5.396 -7.339 -17.684 1.00 0.00 C ATOM 1025 C GLY A 71 -4.080 -6.526 -17.580 1.00 0.00 C ATOM 1026 O GLY A 71 -3.133 -6.940 -16.898 1.00 0.00 O ATOM 0 H GLY A 71 -6.859 -5.989 -16.968 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.524 -7.952 -16.792 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -5.345 -8.020 -18.534 1.00 0.00 H new ATOM 1030 N THR A 72 -4.041 -5.367 -18.266 1.00 0.00 N ATOM 1031 CA THR A 72 -2.862 -4.462 -18.283 1.00 0.00 C ATOM 1032 C THR A 72 -3.096 -3.316 -17.262 1.00 0.00 C ATOM 1033 O THR A 72 -4.243 -2.947 -16.974 1.00 0.00 O ATOM 1034 CB THR A 72 -2.546 -3.935 -19.719 1.00 0.00 C ATOM 1035 OG1 THR A 72 -3.738 -3.502 -20.369 1.00 0.00 O ATOM 1036 CG2 THR A 72 -1.838 -4.941 -20.646 1.00 0.00 C ATOM 0 H THR A 72 -4.823 -5.027 -18.826 1.00 0.00 H new ATOM 0 HA THR A 72 -1.975 -5.020 -17.984 1.00 0.00 H new ATOM 0 HB THR A 72 -1.851 -3.112 -19.553 1.00 0.00 H new ATOM 0 HG1 THR A 72 -3.520 -3.174 -21.266 1.00 0.00 H new ATOM 0 HG21 THR A 72 -1.663 -4.480 -21.618 1.00 0.00 H new ATOM 0 HG22 THR A 72 -0.884 -5.232 -20.206 1.00 0.00 H new ATOM 0 HG23 THR A 72 -2.465 -5.824 -20.771 1.00 0.00 H new ATOM 1044 N ILE A 73 -2.001 -2.775 -16.693 1.00 0.00 N ATOM 1045 CA ILE A 73 -2.036 -1.671 -15.697 1.00 0.00 C ATOM 1046 C ILE A 73 -1.475 -0.415 -16.420 1.00 0.00 C ATOM 1047 O ILE A 73 -0.263 -0.171 -16.409 1.00 0.00 O ATOM 1048 CB ILE A 73 -1.286 -2.059 -14.366 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -2.068 -3.111 -13.517 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -0.941 -0.821 -13.494 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -1.777 -3.104 -12.007 1.00 0.00 C ATOM 0 H ILE A 73 -1.056 -3.091 -16.910 1.00 0.00 H new ATOM 0 HA ILE A 73 -3.049 -1.459 -15.355 1.00 0.00 H new ATOM 0 HB ILE A 73 -0.351 -2.517 -14.689 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -3.136 -2.946 -13.663 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.843 -4.104 -13.906 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.426 -1.145 -12.590 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.296 -0.147 -14.058 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -1.859 -0.301 -13.222 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.374 -3.874 -11.518 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -0.719 -3.304 -11.839 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.032 -2.129 -11.592 1.00 0.00 H new ATOM 1063 N ASP A 74 -2.375 0.388 -17.019 1.00 0.00 N ATOM 1064 CA ASP A 74 -1.996 1.627 -17.751 1.00 0.00 C ATOM 1065 C ASP A 74 -1.491 2.685 -16.732 1.00 0.00 C ATOM 1066 O ASP A 74 -1.287 2.390 -15.546 1.00 0.00 O ATOM 1067 CB ASP A 74 -3.169 2.155 -18.627 1.00 0.00 C ATOM 1068 CG ASP A 74 -4.120 1.089 -19.199 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -3.848 0.566 -20.302 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -5.136 0.769 -18.544 1.00 0.00 O ATOM 0 H ASP A 74 -3.378 0.205 -17.014 1.00 0.00 H new ATOM 0 HA ASP A 74 -1.186 1.404 -18.445 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -3.756 2.853 -18.030 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.749 2.721 -19.458 1.00 0.00 H new ATOM 1075 N PHE A 75 -1.261 3.921 -17.219 1.00 0.00 N ATOM 1076 CA PHE A 75 -0.733 5.036 -16.385 1.00 0.00 C ATOM 1077 C PHE A 75 -1.857 5.512 -15.427 1.00 0.00 C ATOM 1078 O PHE A 75 -1.612 5.772 -14.243 1.00 0.00 O ATOM 1079 CB PHE A 75 -0.202 6.189 -17.287 1.00 0.00 C ATOM 1080 CG PHE A 75 0.401 7.391 -16.532 1.00 0.00 C ATOM 1081 CD1 PHE A 75 1.307 7.188 -15.484 1.00 0.00 C ATOM 1082 CD2 PHE A 75 0.057 8.698 -16.896 1.00 0.00 C ATOM 1083 CE1 PHE A 75 1.866 8.277 -14.818 1.00 0.00 C ATOM 1084 CE2 PHE A 75 0.618 9.784 -16.229 1.00 0.00 C ATOM 1085 CZ PHE A 75 1.522 9.573 -15.191 1.00 0.00 C ATOM 0 H PHE A 75 -1.432 4.180 -18.191 1.00 0.00 H new ATOM 0 HA PHE A 75 0.112 4.694 -15.787 1.00 0.00 H new ATOM 0 HB2 PHE A 75 0.556 5.784 -17.957 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -1.021 6.547 -17.911 1.00 0.00 H new ATOM 0 HD1 PHE A 75 1.574 6.183 -15.191 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -0.647 8.865 -17.698 1.00 0.00 H new ATOM 0 HE1 PHE A 75 2.566 8.115 -14.012 1.00 0.00 H new ATOM 0 HE2 PHE A 75 0.352 10.790 -16.517 1.00 0.00 H new ATOM 0 HZ PHE A 75 1.957 10.416 -14.675 1.00 0.00 H new ATOM 1095 N GLU A 76 -3.086 5.634 -15.964 1.00 0.00 N ATOM 1096 CA GLU A 76 -4.264 6.119 -15.198 1.00 0.00 C ATOM 1097 C GLU A 76 -4.556 5.130 -14.037 1.00 0.00 C ATOM 1098 O GLU A 76 -4.749 5.543 -12.888 1.00 0.00 O ATOM 1099 CB GLU A 76 -5.493 6.330 -16.130 1.00 0.00 C ATOM 1100 CG GLU A 76 -6.489 5.153 -16.283 1.00 0.00 C ATOM 1101 CD GLU A 76 -7.311 5.188 -17.576 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -6.721 5.380 -18.663 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -8.549 5.021 -17.510 1.00 0.00 O ATOM 0 H GLU A 76 -3.296 5.402 -16.935 1.00 0.00 H new ATOM 0 HA GLU A 76 -4.046 7.096 -14.766 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -6.048 7.194 -15.764 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -5.122 6.587 -17.122 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -5.934 4.215 -16.244 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -7.171 5.156 -15.432 1.00 0.00 H new ATOM 1110 N GLU A 77 -4.559 3.823 -14.357 1.00 0.00 N ATOM 1111 CA GLU A 77 -4.863 2.738 -13.388 1.00 0.00 C ATOM 1112 C GLU A 77 -3.709 2.615 -12.355 1.00 0.00 C ATOM 1113 O GLU A 77 -3.923 2.142 -11.231 1.00 0.00 O ATOM 1114 CB GLU A 77 -5.131 1.383 -14.108 1.00 0.00 C ATOM 1115 CG GLU A 77 -5.971 0.344 -13.329 1.00 0.00 C ATOM 1116 CD GLU A 77 -6.991 -0.385 -14.208 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -7.244 0.070 -15.345 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -7.548 -1.413 -13.764 1.00 0.00 O ATOM 0 H GLU A 77 -4.351 3.482 -15.296 1.00 0.00 H new ATOM 0 HA GLU A 77 -5.779 2.997 -12.857 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -5.635 1.592 -15.052 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.170 0.931 -14.353 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -5.303 -0.388 -12.875 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -6.494 0.846 -12.515 1.00 0.00 H new ATOM 1125 N PHE A 78 -2.492 3.031 -12.750 1.00 0.00 N ATOM 1126 CA PHE A 78 -1.287 2.971 -11.880 1.00 0.00 C ATOM 1127 C PHE A 78 -1.457 3.975 -10.707 1.00 0.00 C ATOM 1128 O PHE A 78 -1.056 3.692 -9.571 1.00 0.00 O ATOM 1129 CB PHE A 78 0.002 3.246 -12.715 1.00 0.00 C ATOM 1130 CG PHE A 78 1.329 3.113 -11.941 1.00 0.00 C ATOM 1131 CD1 PHE A 78 1.425 2.264 -10.832 1.00 0.00 C ATOM 1132 CD2 PHE A 78 2.468 3.804 -12.373 1.00 0.00 C ATOM 1133 CE1 PHE A 78 2.632 2.134 -10.148 1.00 0.00 C ATOM 1134 CE2 PHE A 78 3.673 3.671 -11.689 1.00 0.00 C ATOM 1135 CZ PHE A 78 3.754 2.840 -10.576 1.00 0.00 C ATOM 0 H PHE A 78 -2.309 3.418 -13.676 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.179 1.972 -11.458 1.00 0.00 H new ATOM 0 HB2 PHE A 78 0.022 2.557 -13.559 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -0.060 4.253 -13.127 1.00 0.00 H new ATOM 0 HD1 PHE A 78 0.559 1.707 -10.505 1.00 0.00 H new ATOM 0 HD2 PHE A 78 2.411 4.443 -13.241 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.698 1.486 -9.286 1.00 0.00 H new ATOM 0 HE2 PHE A 78 4.546 4.213 -12.022 1.00 0.00 H new ATOM 0 HZ PHE A 78 4.688 2.742 -10.043 1.00 0.00 H new ATOM 1145 N LEU A 79 -2.027 5.156 -11.007 1.00 0.00 N ATOM 1146 CA LEU A 79 -2.158 6.269 -10.028 1.00 0.00 C ATOM 1147 C LEU A 79 -3.291 5.914 -9.025 1.00 0.00 C ATOM 1148 O LEU A 79 -3.231 6.292 -7.848 1.00 0.00 O ATOM 1149 CB LEU A 79 -2.437 7.618 -10.758 1.00 0.00 C ATOM 1150 CG LEU A 79 -1.213 8.388 -11.333 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -1.547 9.853 -11.683 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -0.017 8.342 -10.360 1.00 0.00 C ATOM 0 H LEU A 79 -2.410 5.373 -11.927 1.00 0.00 H new ATOM 0 HA LEU A 79 -1.224 6.396 -9.480 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.126 7.420 -11.579 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.953 8.278 -10.060 1.00 0.00 H new ATOM 0 HG LEU A 79 -0.941 7.880 -12.258 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -0.658 10.344 -12.080 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.339 9.877 -12.431 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -1.880 10.375 -10.786 1.00 0.00 H new ATOM 0 HD21 LEU A 79 0.823 8.888 -10.789 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -0.301 8.800 -9.412 1.00 0.00 H new ATOM 0 HD23 LEU A 79 0.274 7.305 -10.190 1.00 0.00 H new ATOM 1164 N VAL A 80 -4.330 5.213 -9.514 1.00 0.00 N ATOM 1165 CA VAL A 80 -5.501 4.803 -8.691 1.00 0.00 C ATOM 1166 C VAL A 80 -5.041 3.677 -7.726 1.00 0.00 C ATOM 1167 O VAL A 80 -5.530 3.581 -6.592 1.00 0.00 O ATOM 1168 CB VAL A 80 -6.729 4.403 -9.587 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -6.531 3.092 -10.387 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -8.045 4.281 -8.781 1.00 0.00 C ATOM 0 H VAL A 80 -4.389 4.912 -10.487 1.00 0.00 H new ATOM 0 HA VAL A 80 -5.860 5.641 -8.094 1.00 0.00 H new ATOM 0 HB VAL A 80 -6.802 5.229 -10.294 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -7.424 2.888 -10.978 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.672 3.197 -11.050 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -6.357 2.267 -9.696 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -8.858 4.003 -9.452 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -7.931 3.517 -8.012 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -8.274 5.237 -8.311 1.00 0.00 H new ATOM 1180 N MET A 81 -4.121 2.815 -8.197 1.00 0.00 N ATOM 1181 CA MET A 81 -3.585 1.672 -7.408 1.00 0.00 C ATOM 1182 C MET A 81 -2.813 2.238 -6.185 1.00 0.00 C ATOM 1183 O MET A 81 -3.033 1.807 -5.047 1.00 0.00 O ATOM 1184 CB MET A 81 -2.693 0.749 -8.288 1.00 0.00 C ATOM 1185 CG MET A 81 -2.140 -0.510 -7.596 1.00 0.00 C ATOM 1186 SD MET A 81 -0.366 -0.327 -7.302 1.00 0.00 S ATOM 1187 CE MET A 81 0.235 -1.974 -7.733 1.00 0.00 C ATOM 0 H MET A 81 -3.724 2.885 -9.134 1.00 0.00 H new ATOM 0 HA MET A 81 -4.406 1.049 -7.052 1.00 0.00 H new ATOM 0 HB2 MET A 81 -3.272 0.437 -9.157 1.00 0.00 H new ATOM 0 HB3 MET A 81 -1.852 1.335 -8.659 1.00 0.00 H new ATOM 0 HG2 MET A 81 -2.658 -0.673 -6.651 1.00 0.00 H new ATOM 0 HG3 MET A 81 -2.325 -1.387 -8.216 1.00 0.00 H new ATOM 0 HE1 MET A 81 1.316 -2.013 -7.601 1.00 0.00 H new ATOM 0 HE2 MET A 81 -0.237 -2.714 -7.087 1.00 0.00 H new ATOM 0 HE3 MET A 81 -0.011 -2.191 -8.772 1.00 0.00 H new ATOM 1197 N MET A 82 -1.887 3.181 -6.444 1.00 0.00 N ATOM 1198 CA MET A 82 -0.984 3.738 -5.400 1.00 0.00 C ATOM 1199 C MET A 82 -1.806 4.600 -4.402 1.00 0.00 C ATOM 1200 O MET A 82 -1.466 4.684 -3.216 1.00 0.00 O ATOM 1201 CB MET A 82 0.162 4.547 -6.070 1.00 0.00 C ATOM 1202 CG MET A 82 1.381 3.722 -6.526 1.00 0.00 C ATOM 1203 SD MET A 82 2.840 4.118 -5.534 1.00 0.00 S ATOM 1204 CE MET A 82 3.653 2.511 -5.422 1.00 0.00 C ATOM 0 H MET A 82 -1.739 3.580 -7.371 1.00 0.00 H new ATOM 0 HA MET A 82 -0.524 2.928 -4.834 1.00 0.00 H new ATOM 0 HB2 MET A 82 -0.245 5.070 -6.936 1.00 0.00 H new ATOM 0 HB3 MET A 82 0.503 5.309 -5.369 1.00 0.00 H new ATOM 0 HG2 MET A 82 1.157 2.659 -6.441 1.00 0.00 H new ATOM 0 HG3 MET A 82 1.587 3.922 -7.578 1.00 0.00 H new ATOM 0 HE1 MET A 82 4.568 2.606 -4.837 1.00 0.00 H new ATOM 0 HE2 MET A 82 2.985 1.798 -4.938 1.00 0.00 H new ATOM 0 HE3 MET A 82 3.898 2.157 -6.423 1.00 0.00 H new ATOM 1214 N VAL A 83 -2.866 5.257 -4.907 1.00 0.00 N ATOM 1215 CA VAL A 83 -3.688 6.214 -4.118 1.00 0.00 C ATOM 1216 C VAL A 83 -4.393 5.416 -2.987 1.00 0.00 C ATOM 1217 O VAL A 83 -4.606 5.940 -1.887 1.00 0.00 O ATOM 1218 CB VAL A 83 -4.676 7.027 -5.028 1.00 0.00 C ATOM 1219 CG1 VAL A 83 -6.016 7.395 -4.341 1.00 0.00 C ATOM 1220 CG2 VAL A 83 -4.049 8.329 -5.582 1.00 0.00 C ATOM 0 H VAL A 83 -3.182 5.145 -5.870 1.00 0.00 H new ATOM 0 HA VAL A 83 -3.055 6.976 -3.663 1.00 0.00 H new ATOM 0 HB VAL A 83 -4.885 6.337 -5.846 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -6.640 7.955 -5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -6.534 6.484 -4.042 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -5.818 8.005 -3.460 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -4.778 8.848 -6.204 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -3.755 8.973 -4.753 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -3.171 8.084 -6.180 1.00 0.00 H new ATOM 1230 N ARG A 84 -4.776 4.160 -3.283 1.00 0.00 N ATOM 1231 CA ARG A 84 -5.566 3.303 -2.358 1.00 0.00 C ATOM 1232 C ARG A 84 -4.745 3.093 -1.056 1.00 0.00 C ATOM 1233 O ARG A 84 -5.312 3.040 0.044 1.00 0.00 O ATOM 1234 CB ARG A 84 -5.911 1.944 -3.032 1.00 0.00 C ATOM 1235 CG ARG A 84 -7.258 1.912 -3.790 1.00 0.00 C ATOM 1236 CD ARG A 84 -7.411 0.663 -4.679 1.00 0.00 C ATOM 1237 NE ARG A 84 -7.291 -0.591 -3.894 1.00 0.00 N ATOM 1238 CZ ARG A 84 -7.888 -1.757 -4.216 1.00 0.00 C ATOM 1239 NH1 ARG A 84 -8.118 -2.081 -5.480 1.00 0.00 N ATOM 1240 NH2 ARG A 84 -8.242 -2.625 -3.278 1.00 0.00 N ATOM 0 H ARG A 84 -4.550 3.704 -4.167 1.00 0.00 H new ATOM 0 HA ARG A 84 -6.510 3.791 -2.114 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -5.113 1.689 -3.729 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -5.924 1.169 -2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -8.076 1.943 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -7.344 2.806 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -8.380 0.688 -5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -6.650 0.677 -5.460 1.00 0.00 H new ATOM 0 HE ARG A 84 -6.716 -0.570 -3.051 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -7.842 -1.444 -6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -8.571 -2.967 -5.705 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -8.064 -2.415 -2.296 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -8.693 -3.502 -3.539 1.00 0.00 H new ATOM 1254 N GLN A 85 -3.413 2.958 -1.196 1.00 0.00 N ATOM 1255 CA GLN A 85 -2.508 2.627 -0.062 1.00 0.00 C ATOM 1256 C GLN A 85 -2.132 3.936 0.685 1.00 0.00 C ATOM 1257 O GLN A 85 -1.937 3.931 1.907 1.00 0.00 O ATOM 1258 CB GLN A 85 -1.259 1.860 -0.583 1.00 0.00 C ATOM 1259 CG GLN A 85 -1.448 0.346 -0.844 1.00 0.00 C ATOM 1260 CD GLN A 85 -0.253 -0.529 -0.427 1.00 0.00 C ATOM 1261 OE1 GLN A 85 0.494 -1.031 -1.266 1.00 0.00 O ATOM 1262 NE2 GLN A 85 -0.047 -0.733 0.866 1.00 0.00 N ATOM 0 H GLN A 85 -2.930 3.073 -2.087 1.00 0.00 H new ATOM 0 HA GLN A 85 -3.011 1.969 0.647 1.00 0.00 H new ATOM 0 HB2 GLN A 85 -0.931 2.329 -1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 85 -0.453 1.985 0.140 1.00 0.00 H new ATOM 0 HG2 GLN A 85 -2.335 0.006 -0.309 1.00 0.00 H new ATOM 0 HG3 GLN A 85 -1.639 0.195 -1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 85 -0.671 -0.313 1.554 1.00 0.00 H new ATOM 0 HE22 GLN A 85 0.736 -1.310 1.173 1.00 0.00 H new ATOM 1271 N MET A 86 -2.034 5.049 -0.065 1.00 0.00 N ATOM 1272 CA MET A 86 -1.579 6.359 0.468 1.00 0.00 C ATOM 1273 C MET A 86 -2.609 6.825 1.533 1.00 0.00 C ATOM 1274 O MET A 86 -2.232 7.322 2.601 1.00 0.00 O ATOM 1275 CB MET A 86 -1.387 7.394 -0.683 1.00 0.00 C ATOM 1276 CG MET A 86 -2.490 8.465 -0.779 1.00 0.00 C ATOM 1277 SD MET A 86 -1.946 9.858 -1.785 1.00 0.00 S ATOM 1278 CE MET A 86 -2.995 9.679 -3.243 1.00 0.00 C ATOM 0 H MET A 86 -2.266 5.072 -1.058 1.00 0.00 H new ATOM 0 HA MET A 86 -0.602 6.265 0.942 1.00 0.00 H new ATOM 0 HB2 MET A 86 -0.427 7.892 -0.548 1.00 0.00 H new ATOM 0 HB3 MET A 86 -1.337 6.858 -1.631 1.00 0.00 H new ATOM 0 HG2 MET A 86 -3.390 8.028 -1.211 1.00 0.00 H new ATOM 0 HG3 MET A 86 -2.753 8.813 0.220 1.00 0.00 H new ATOM 0 HE1 MET A 86 -3.126 10.651 -3.719 1.00 0.00 H new ATOM 0 HE2 MET A 86 -2.526 8.991 -3.946 1.00 0.00 H new ATOM 0 HE3 MET A 86 -3.968 9.287 -2.946 1.00 0.00 H new ATOM 1288 N LYS A 87 -3.908 6.660 1.218 1.00 0.00 N ATOM 1289 CA LYS A 87 -5.023 7.078 2.108 1.00 0.00 C ATOM 1290 C LYS A 87 -5.255 5.959 3.160 1.00 0.00 C ATOM 1291 O LYS A 87 -4.906 4.795 2.929 1.00 0.00 O ATOM 1292 CB LYS A 87 -6.335 7.337 1.315 1.00 0.00 C ATOM 1293 CG LYS A 87 -6.504 8.769 0.755 1.00 0.00 C ATOM 1294 CD LYS A 87 -7.960 9.193 0.472 1.00 0.00 C ATOM 1295 CE LYS A 87 -8.369 10.552 1.076 1.00 0.00 C ATOM 1296 NZ LYS A 87 -9.328 10.384 2.181 1.00 0.00 N ATOM 0 H LYS A 87 -4.220 6.236 0.344 1.00 0.00 H new ATOM 0 HA LYS A 87 -4.750 8.015 2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -6.381 6.633 0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -7.181 7.118 1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -6.068 9.473 1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -5.932 8.851 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -8.109 9.232 -0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -8.629 8.424 0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -7.482 11.072 1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -8.811 11.178 0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -9.582 11.317 2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -10.184 9.909 1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -8.896 9.807 2.931 1.00 0.00 H new