USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 494 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 4 THR OG1 : rot 180:sc= -0.598 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.176 K(o=-0.18,f=-1.3) USER MOD Single : A 14 CYS SG : rot -24:sc= -2.41 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.057) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0391 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -127:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 6.580 -2.073 -1.509 1.00 0.00 N ATOM 29 CA LEU A 3 5.839 -0.921 -1.023 1.00 0.00 C ATOM 30 C LEU A 3 5.531 -1.109 0.464 1.00 0.00 C ATOM 31 O LEU A 3 5.971 -2.082 1.074 1.00 0.00 O ATOM 32 CB LEU A 3 4.596 -0.682 -1.882 1.00 0.00 C ATOM 33 CG LEU A 3 4.853 -0.309 -3.344 1.00 0.00 C ATOM 34 CD1 LEU A 3 4.079 -1.230 -4.289 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.539 1.167 -3.596 1.00 0.00 C ATOM 0 HA LEU A 3 6.440 -0.016 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.984 -1.584 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.008 0.113 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 3 5.913 -0.453 -3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.279 -0.943 -5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.394 -2.261 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.011 -1.142 -4.089 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.730 1.406 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.492 1.361 -3.365 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.171 1.787 -2.961 1.00 0.00 H new ATOM 47 N THR A 4 4.778 -0.163 1.004 1.00 0.00 N ATOM 48 CA THR A 4 4.407 -0.212 2.408 1.00 0.00 C ATOM 49 C THR A 4 3.009 0.377 2.611 1.00 0.00 C ATOM 50 O THR A 4 2.801 1.574 2.418 1.00 0.00 O ATOM 51 CB THR A 4 5.492 0.510 3.210 1.00 0.00 C ATOM 52 OG1 THR A 4 6.705 -0.105 2.784 1.00 0.00 O ATOM 53 CG2 THR A 4 5.420 0.197 4.706 1.00 0.00 C ATOM 0 H THR A 4 4.414 0.642 0.495 1.00 0.00 H new ATOM 0 HA THR A 4 4.348 -1.240 2.765 1.00 0.00 H new ATOM 0 HB THR A 4 5.400 1.586 3.060 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.462 0.304 3.253 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.211 0.734 5.229 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.451 0.508 5.097 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.546 -0.875 4.860 1.00 0.00 H new ATOM 61 N LEU A 5 2.086 -0.492 2.997 1.00 0.00 N ATOM 62 CA LEU A 5 0.714 -0.074 3.228 1.00 0.00 C ATOM 63 C LEU A 5 0.417 -0.120 4.728 1.00 0.00 C ATOM 64 O LEU A 5 0.238 -1.196 5.296 1.00 0.00 O ATOM 65 CB LEU A 5 -0.250 -0.910 2.383 1.00 0.00 C ATOM 66 CG LEU A 5 -1.711 -0.911 2.838 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.457 0.306 2.290 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.401 -2.224 2.462 1.00 0.00 C ATOM 0 H LEU A 5 2.262 -1.484 3.156 1.00 0.00 H new ATOM 0 HA LEU A 5 0.570 0.958 2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.210 -0.547 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.107 -1.940 2.372 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.730 -0.837 3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.493 0.281 2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.980 1.218 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.431 0.289 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.438 -2.199 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.372 -2.354 1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.885 -3.056 2.941 1.00 0.00 H new ATOM 80 N TYR A 6 0.373 1.061 5.327 1.00 0.00 N ATOM 81 CA TYR A 6 0.101 1.169 6.750 1.00 0.00 C ATOM 82 C TYR A 6 -1.305 0.663 7.079 1.00 0.00 C ATOM 83 O TYR A 6 -2.257 0.949 6.354 1.00 0.00 O ATOM 84 CB TYR A 6 0.184 2.660 7.083 1.00 0.00 C ATOM 85 CG TYR A 6 1.593 3.245 6.968 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.488 3.099 8.008 1.00 0.00 C ATOM 87 CD2 TYR A 6 1.969 3.920 5.824 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.814 3.650 7.900 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.295 4.471 5.716 1.00 0.00 C ATOM 90 CZ TYR A 6 4.152 4.309 6.760 1.00 0.00 C ATOM 91 OH TYR A 6 5.404 4.829 6.657 1.00 0.00 O ATOM 0 H TYR A 6 0.521 1.952 4.852 1.00 0.00 H new ATOM 0 HA TYR A 6 0.811 0.572 7.323 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.482 3.208 6.416 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.182 2.816 8.098 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.194 2.571 8.903 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.269 4.035 5.010 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.524 3.542 8.707 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.602 5.001 4.826 1.00 0.00 H new ATOM 0 HH TYR A 6 5.504 5.271 5.788 1.00 0.00 H new ATOM 101 N GLN A 7 -1.391 -0.081 8.172 1.00 0.00 N ATOM 102 CA GLN A 7 -2.664 -0.629 8.606 1.00 0.00 C ATOM 103 C GLN A 7 -2.507 -1.332 9.956 1.00 0.00 C ATOM 104 O GLN A 7 -1.487 -1.970 10.213 1.00 0.00 O ATOM 105 CB GLN A 7 -3.237 -1.582 7.555 1.00 0.00 C ATOM 106 CG GLN A 7 -2.400 -2.859 7.458 1.00 0.00 C ATOM 107 CD GLN A 7 -3.160 -4.058 8.028 1.00 0.00 C ATOM 108 OE1 GLN A 7 -4.031 -3.929 8.873 1.00 0.00 O ATOM 109 NE2 GLN A 7 -2.784 -5.229 7.521 1.00 0.00 N ATOM 0 H GLN A 7 -0.599 -0.317 8.770 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.369 0.193 8.727 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.266 -1.836 7.811 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.263 -1.086 6.585 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.141 -3.050 6.417 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.464 -2.726 8.000 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.048 -5.267 6.816 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.232 -6.089 7.837 1.00 0.00 H new ATOM 118 N ARG A 8 -3.533 -1.191 10.783 1.00 0.00 N ATOM 119 CA ARG A 8 -3.521 -1.805 12.100 1.00 0.00 C ATOM 120 C ARG A 8 -4.853 -2.508 12.370 1.00 0.00 C ATOM 121 O ARG A 8 -5.913 -1.888 12.298 1.00 0.00 O ATOM 122 CB ARG A 8 -3.274 -0.761 13.192 1.00 0.00 C ATOM 123 CG ARG A 8 -4.176 0.459 12.999 1.00 0.00 C ATOM 124 CD ARG A 8 -3.957 1.485 14.112 1.00 0.00 C ATOM 125 NE ARG A 8 -5.107 1.475 15.044 1.00 0.00 N ATOM 126 CZ ARG A 8 -6.314 1.977 14.753 1.00 0.00 C ATOM 127 NH1 ARG A 8 -6.537 2.534 13.554 1.00 0.00 N ATOM 128 NH2 ARG A 8 -7.299 1.924 15.660 1.00 0.00 N ATOM 0 H ARG A 8 -4.377 -0.661 10.567 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.711 -2.534 12.119 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.459 -1.203 14.171 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.229 -0.451 13.174 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.971 0.918 12.032 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.220 0.146 12.989 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.038 1.257 14.653 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.835 2.479 13.682 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.972 1.060 15.966 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.787 2.575 12.864 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.456 2.916 13.332 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.130 1.501 16.573 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.218 2.307 15.438 1.00 0.00 H new ATOM 194 N LEU A 13 -11.853 -0.519 5.561 1.00 0.00 N ATOM 195 CA LEU A 13 -11.248 0.531 4.760 1.00 0.00 C ATOM 196 C LEU A 13 -9.909 0.039 4.208 1.00 0.00 C ATOM 197 O LEU A 13 -9.579 0.294 3.050 1.00 0.00 O ATOM 198 CB LEU A 13 -11.142 1.827 5.567 1.00 0.00 C ATOM 199 CG LEU A 13 -11.065 3.120 4.753 1.00 0.00 C ATOM 200 CD1 LEU A 13 -12.437 3.495 4.190 1.00 0.00 C ATOM 201 CD2 LEU A 13 -10.455 4.253 5.580 1.00 0.00 C ATOM 0 HA LEU A 13 -11.879 0.767 3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.004 1.890 6.231 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.257 1.766 6.200 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.404 2.950 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.355 4.418 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.796 2.695 3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -13.140 3.640 5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.412 5.161 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.070 4.432 6.462 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.448 3.975 5.890 1.00 0.00 H new ATOM 213 N CYS A 14 -9.174 -0.658 5.061 1.00 0.00 N ATOM 214 CA CYS A 14 -7.878 -1.189 4.674 1.00 0.00 C ATOM 215 C CYS A 14 -8.105 -2.355 3.710 1.00 0.00 C ATOM 216 O CYS A 14 -7.357 -2.526 2.749 1.00 0.00 O ATOM 217 CB CYS A 14 -7.050 -1.607 5.891 1.00 0.00 C ATOM 218 SG CYS A 14 -5.392 -2.166 5.358 1.00 0.00 S ATOM 0 H CYS A 14 -9.451 -0.868 6.020 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.299 -0.412 4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.956 -0.769 6.582 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.557 -2.408 6.429 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.446 -2.568 4.123 1.00 0.00 H new ATOM 224 N ASP A 15 -9.142 -3.128 4.001 1.00 0.00 N ATOM 225 CA ASP A 15 -9.477 -4.273 3.172 1.00 0.00 C ATOM 226 C ASP A 15 -9.691 -3.809 1.730 1.00 0.00 C ATOM 227 O ASP A 15 -9.104 -4.364 0.802 1.00 0.00 O ATOM 228 CB ASP A 15 -10.768 -4.940 3.651 1.00 0.00 C ATOM 229 CG ASP A 15 -11.065 -6.302 3.020 1.00 0.00 C ATOM 230 OD1 ASP A 15 -10.084 -7.021 2.735 1.00 0.00 O ATOM 231 OD2 ASP A 15 -12.267 -6.592 2.837 1.00 0.00 O ATOM 0 H ASP A 15 -9.761 -2.983 4.799 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.656 -4.987 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.717 -5.061 4.733 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.603 -4.271 3.444 1.00 0.00 H new ATOM 236 N GLN A 16 -10.533 -2.796 1.587 1.00 0.00 N ATOM 237 CA GLN A 16 -10.831 -2.251 0.274 1.00 0.00 C ATOM 238 C GLN A 16 -9.550 -1.749 -0.396 1.00 0.00 C ATOM 239 O GLN A 16 -9.452 -1.733 -1.622 1.00 0.00 O ATOM 240 CB GLN A 16 -11.874 -1.136 0.367 1.00 0.00 C ATOM 241 CG GLN A 16 -13.290 -1.694 0.211 1.00 0.00 C ATOM 242 CD GLN A 16 -14.177 -0.728 -0.576 1.00 0.00 C ATOM 243 OE1 GLN A 16 -14.163 -0.686 -1.796 1.00 0.00 O ATOM 244 NE2 GLN A 16 -14.947 0.043 0.186 1.00 0.00 N ATOM 0 H GLN A 16 -11.018 -2.339 2.359 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.252 -3.047 -0.341 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.783 -0.628 1.327 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.686 -0.392 -0.407 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -13.251 -2.656 -0.300 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.724 -1.873 1.195 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -14.909 -0.044 1.202 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -15.575 0.721 -0.245 1.00 0.00 H new ATOM 253 N ALA A 17 -8.601 -1.352 0.438 1.00 0.00 N ATOM 254 CA ALA A 17 -7.330 -0.851 -0.059 1.00 0.00 C ATOM 255 C ALA A 17 -6.540 -2.005 -0.680 1.00 0.00 C ATOM 256 O ALA A 17 -6.057 -1.896 -1.806 1.00 0.00 O ATOM 257 CB ALA A 17 -6.570 -0.170 1.081 1.00 0.00 C ATOM 0 H ALA A 17 -8.686 -1.367 1.454 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.488 -0.104 -0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.617 0.206 0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.161 0.660 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.390 -0.890 1.879 1.00 0.00 H new ATOM 263 N VAL A 18 -6.432 -3.083 0.082 1.00 0.00 N ATOM 264 CA VAL A 18 -5.708 -4.256 -0.379 1.00 0.00 C ATOM 265 C VAL A 18 -6.309 -4.732 -1.703 1.00 0.00 C ATOM 266 O VAL A 18 -5.590 -5.217 -2.576 1.00 0.00 O ATOM 267 CB VAL A 18 -5.717 -5.336 0.704 1.00 0.00 C ATOM 268 CG1 VAL A 18 -4.980 -6.592 0.233 1.00 0.00 C ATOM 269 CG2 VAL A 18 -5.120 -4.808 2.010 1.00 0.00 C ATOM 0 H VAL A 18 -6.834 -3.169 1.016 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.662 -4.011 -0.565 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.755 -5.609 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.001 -7.344 1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.468 -6.987 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.945 -6.341 -0.001 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.138 -5.596 2.763 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.090 -4.494 1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.705 -3.958 2.360 1.00 0.00 H new ATOM 279 N GLU A 19 -7.620 -4.578 -1.811 1.00 0.00 N ATOM 280 CA GLU A 19 -8.325 -4.986 -3.014 1.00 0.00 C ATOM 281 C GLU A 19 -7.784 -4.231 -4.229 1.00 0.00 C ATOM 282 O GLU A 19 -7.436 -4.841 -5.239 1.00 0.00 O ATOM 283 CB GLU A 19 -9.833 -4.774 -2.864 1.00 0.00 C ATOM 284 CG GLU A 19 -10.609 -6.008 -3.328 1.00 0.00 C ATOM 285 CD GLU A 19 -11.271 -5.761 -4.686 1.00 0.00 C ATOM 286 OE1 GLU A 19 -12.297 -5.047 -4.696 1.00 0.00 O ATOM 287 OE2 GLU A 19 -10.736 -6.292 -5.683 1.00 0.00 O ATOM 0 H GLU A 19 -8.213 -4.176 -1.085 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.154 -6.051 -3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.072 -4.560 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.141 -3.906 -3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.934 -6.861 -3.398 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.369 -6.263 -2.590 1.00 0.00 H new ATOM 294 N ALA A 20 -7.729 -2.914 -4.091 1.00 0.00 N ATOM 295 CA ALA A 20 -7.235 -2.069 -5.166 1.00 0.00 C ATOM 296 C ALA A 20 -5.805 -2.482 -5.517 1.00 0.00 C ATOM 297 O ALA A 20 -5.434 -2.511 -6.690 1.00 0.00 O ATOM 298 CB ALA A 20 -7.332 -0.601 -4.746 1.00 0.00 C ATOM 0 H ALA A 20 -8.018 -2.411 -3.252 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.843 -2.193 -6.062 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.962 0.033 -5.552 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.372 -0.351 -4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.732 -0.438 -3.851 1.00 0.00 H new ATOM 304 N LEU A 21 -5.040 -2.791 -4.480 1.00 0.00 N ATOM 305 CA LEU A 21 -3.659 -3.201 -4.665 1.00 0.00 C ATOM 306 C LEU A 21 -3.616 -4.457 -5.538 1.00 0.00 C ATOM 307 O LEU A 21 -2.910 -4.494 -6.545 1.00 0.00 O ATOM 308 CB LEU A 21 -2.964 -3.369 -3.312 1.00 0.00 C ATOM 309 CG LEU A 21 -1.913 -2.314 -2.962 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.753 -2.181 -1.446 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.582 -2.615 -3.654 1.00 0.00 C ATOM 0 H LEU A 21 -5.351 -2.765 -3.509 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.100 -2.427 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.725 -3.367 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.488 -4.349 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.259 -1.350 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.000 -1.425 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.705 -1.886 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.440 -3.138 -1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.147 -1.850 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.218 -3.591 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.726 -2.619 -4.734 1.00 0.00 H new ATOM 323 N ALA A 22 -4.381 -5.455 -5.121 1.00 0.00 N ATOM 324 CA ALA A 22 -4.439 -6.709 -5.852 1.00 0.00 C ATOM 325 C ALA A 22 -4.977 -6.449 -7.261 1.00 0.00 C ATOM 326 O ALA A 22 -4.429 -6.950 -8.241 1.00 0.00 O ATOM 327 CB ALA A 22 -5.296 -7.713 -5.077 1.00 0.00 C ATOM 0 H ALA A 22 -4.966 -5.421 -4.286 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.443 -7.140 -5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.340 -8.654 -5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.856 -7.885 -4.095 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.304 -7.315 -4.958 1.00 0.00 H new ATOM 333 N GLN A 23 -6.043 -5.664 -7.316 1.00 0.00 N ATOM 334 CA GLN A 23 -6.661 -5.331 -8.588 1.00 0.00 C ATOM 335 C GLN A 23 -5.642 -4.664 -9.515 1.00 0.00 C ATOM 336 O GLN A 23 -5.615 -4.939 -10.714 1.00 0.00 O ATOM 337 CB GLN A 23 -7.885 -4.435 -8.386 1.00 0.00 C ATOM 338 CG GLN A 23 -9.102 -5.259 -7.960 1.00 0.00 C ATOM 339 CD GLN A 23 -10.322 -4.918 -8.818 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.302 -5.005 -10.034 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.383 -4.525 -8.118 1.00 0.00 N ATOM 0 H GLN A 23 -6.494 -5.249 -6.501 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.001 -6.255 -9.057 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.668 -3.682 -7.629 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.107 -3.903 -9.311 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.876 -6.322 -8.049 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.326 -5.068 -6.911 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.332 -4.474 -7.101 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.247 -4.275 -8.599 1.00 0.00 H new ATOM 350 N ALA A 24 -4.829 -3.801 -8.925 1.00 0.00 N ATOM 351 CA ALA A 24 -3.811 -3.094 -9.682 1.00 0.00 C ATOM 352 C ALA A 24 -2.638 -4.037 -9.957 1.00 0.00 C ATOM 353 O ALA A 24 -1.768 -3.731 -10.771 1.00 0.00 O ATOM 354 CB ALA A 24 -3.384 -1.840 -8.917 1.00 0.00 C ATOM 0 H ALA A 24 -4.855 -3.575 -7.931 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.206 -2.770 -10.645 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.620 -1.310 -9.485 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.247 -1.190 -8.774 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.980 -2.126 -7.946 1.00 0.00 H new ATOM 360 N ARG A 25 -2.652 -5.165 -9.261 1.00 0.00 N ATOM 361 CA ARG A 25 -1.600 -6.155 -9.420 1.00 0.00 C ATOM 362 C ARG A 25 -0.245 -5.555 -9.040 1.00 0.00 C ATOM 363 O ARG A 25 0.761 -5.817 -9.698 1.00 0.00 O ATOM 364 CB ARG A 25 -1.537 -6.666 -10.860 1.00 0.00 C ATOM 365 CG ARG A 25 -2.349 -7.953 -11.021 1.00 0.00 C ATOM 366 CD ARG A 25 -1.446 -9.127 -11.405 1.00 0.00 C ATOM 367 NE ARG A 25 -2.052 -9.887 -12.521 1.00 0.00 N ATOM 368 CZ ARG A 25 -1.371 -10.721 -13.319 1.00 0.00 C ATOM 369 NH1 ARG A 25 -0.058 -10.908 -13.128 1.00 0.00 N ATOM 370 NH2 ARG A 25 -2.004 -11.369 -14.307 1.00 0.00 N ATOM 0 H ARG A 25 -3.375 -5.415 -8.586 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.830 -6.991 -8.760 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.920 -5.903 -11.538 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.500 -6.849 -11.140 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.868 -8.179 -10.089 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.113 -7.812 -11.786 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.462 -8.760 -11.696 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.300 -9.781 -10.545 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.050 -9.769 -12.694 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.423 -10.416 -12.375 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.460 -11.543 -13.735 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.004 -11.227 -14.451 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.486 -12.004 -14.914 1.00 0.00 H new ATOM 384 N ALA A 26 -0.261 -4.761 -7.979 1.00 0.00 N ATOM 385 CA ALA A 26 0.954 -4.121 -7.503 1.00 0.00 C ATOM 386 C ALA A 26 2.041 -5.181 -7.312 1.00 0.00 C ATOM 387 O ALA A 26 3.105 -5.101 -7.923 1.00 0.00 O ATOM 388 CB ALA A 26 0.655 -3.352 -6.215 1.00 0.00 C ATOM 0 H ALA A 26 -1.097 -4.546 -7.435 1.00 0.00 H new ATOM 0 HA ALA A 26 1.321 -3.400 -8.234 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.566 -2.872 -5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.102 -2.593 -6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.287 -4.043 -5.456 1.00 0.00 H new ATOM 394 N GLY A 27 1.735 -6.149 -6.461 1.00 0.00 N ATOM 395 CA GLY A 27 2.673 -7.223 -6.181 1.00 0.00 C ATOM 396 C GLY A 27 2.769 -7.489 -4.677 1.00 0.00 C ATOM 397 O GLY A 27 1.753 -7.535 -3.985 1.00 0.00 O ATOM 0 H GLY A 27 0.851 -6.212 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.356 -8.131 -6.695 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.657 -6.962 -6.571 1.00 0.00 H new ATOM 401 N ALA A 28 3.999 -7.658 -4.216 1.00 0.00 N ATOM 402 CA ALA A 28 4.242 -7.918 -2.807 1.00 0.00 C ATOM 403 C ALA A 28 4.664 -6.619 -2.118 1.00 0.00 C ATOM 404 O ALA A 28 5.188 -5.712 -2.763 1.00 0.00 O ATOM 405 CB ALA A 28 5.292 -9.021 -2.665 1.00 0.00 C ATOM 0 H ALA A 28 4.839 -7.620 -4.793 1.00 0.00 H new ATOM 0 HA ALA A 28 3.333 -8.269 -2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.474 -9.216 -1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.931 -9.931 -3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.220 -8.703 -3.141 1.00 0.00 H new ATOM 411 N PHE A 29 4.419 -6.570 -0.817 1.00 0.00 N ATOM 412 CA PHE A 29 4.767 -5.397 -0.033 1.00 0.00 C ATOM 413 C PHE A 29 4.904 -5.749 1.449 1.00 0.00 C ATOM 414 O PHE A 29 4.693 -6.896 1.841 1.00 0.00 O ATOM 415 CB PHE A 29 3.627 -4.391 -0.203 1.00 0.00 C ATOM 416 CG PHE A 29 2.237 -4.975 0.060 1.00 0.00 C ATOM 417 CD1 PHE A 29 1.870 -5.312 1.325 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.370 -5.157 -0.972 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.580 -5.854 1.569 1.00 0.00 C ATOM 420 CE2 PHE A 29 0.080 -5.699 -0.728 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.288 -6.036 0.538 1.00 0.00 C ATOM 0 H PHE A 29 3.983 -7.324 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 29 5.721 -4.992 -0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.792 -3.553 0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.656 -3.992 -1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.559 -5.168 2.144 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.662 -4.889 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.288 -6.122 2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.609 -5.844 -1.547 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.269 -6.448 0.724 1.00 0.00 H new ATOM 431 N PHE A 30 5.256 -4.741 2.234 1.00 0.00 N ATOM 432 CA PHE A 30 5.424 -4.929 3.665 1.00 0.00 C ATOM 433 C PHE A 30 4.308 -4.231 4.444 1.00 0.00 C ATOM 434 O PHE A 30 4.022 -3.058 4.209 1.00 0.00 O ATOM 435 CB PHE A 30 6.766 -4.301 4.045 1.00 0.00 C ATOM 436 CG PHE A 30 7.944 -4.791 3.200 1.00 0.00 C ATOM 437 CD1 PHE A 30 8.198 -6.123 3.096 1.00 0.00 C ATOM 438 CD2 PHE A 30 8.737 -3.895 2.554 1.00 0.00 C ATOM 439 CE1 PHE A 30 9.291 -6.578 2.313 1.00 0.00 C ATOM 440 CE2 PHE A 30 9.830 -4.350 1.771 1.00 0.00 C ATOM 441 CZ PHE A 30 10.084 -5.682 1.667 1.00 0.00 C ATOM 0 H PHE A 30 5.430 -3.791 1.906 1.00 0.00 H new ATOM 0 HA PHE A 30 5.390 -5.991 3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.689 -3.218 3.949 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.971 -4.514 5.094 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.568 -6.835 3.609 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.535 -2.837 2.637 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.493 -7.636 2.230 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.460 -3.638 1.258 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.916 -6.028 1.071 1.00 0.00 H new ATOM 451 N SER A 31 3.708 -4.981 5.357 1.00 0.00 N ATOM 452 CA SER A 31 2.630 -4.448 6.172 1.00 0.00 C ATOM 453 C SER A 31 3.200 -3.803 7.437 1.00 0.00 C ATOM 454 O SER A 31 3.939 -4.442 8.184 1.00 0.00 O ATOM 455 CB SER A 31 1.625 -5.542 6.541 1.00 0.00 C ATOM 456 OG SER A 31 2.262 -6.797 6.767 1.00 0.00 O ATOM 0 H SER A 31 3.948 -5.953 5.550 1.00 0.00 H new ATOM 0 HA SER A 31 2.104 -3.691 5.590 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.079 -5.246 7.437 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.892 -5.646 5.741 1.00 0.00 H new ATOM 0 HG SER A 31 1.588 -7.468 7.002 1.00 0.00 H new ATOM 462 N VAL A 32 2.834 -2.546 7.638 1.00 0.00 N ATOM 463 CA VAL A 32 3.300 -1.807 8.800 1.00 0.00 C ATOM 464 C VAL A 32 2.097 -1.373 9.639 1.00 0.00 C ATOM 465 O VAL A 32 1.109 -0.873 9.102 1.00 0.00 O ATOM 466 CB VAL A 32 4.175 -0.633 8.357 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.490 0.291 9.535 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.460 -1.128 7.689 1.00 0.00 C ATOM 0 H VAL A 32 2.220 -2.020 7.016 1.00 0.00 H new ATOM 0 HA VAL A 32 3.924 -2.440 9.430 1.00 0.00 H new ATOM 0 HB VAL A 32 3.615 -0.057 7.620 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.113 1.117 9.193 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.561 0.684 9.948 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.021 -0.269 10.305 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.064 -0.273 7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.025 -1.738 8.394 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.208 -1.726 6.813 1.00 0.00 H new ATOM 478 N PHE A 33 2.219 -1.579 10.942 1.00 0.00 N ATOM 479 CA PHE A 33 1.154 -1.215 11.860 1.00 0.00 C ATOM 480 C PHE A 33 1.466 0.106 12.566 1.00 0.00 C ATOM 481 O PHE A 33 2.517 0.247 13.190 1.00 0.00 O ATOM 482 CB PHE A 33 1.064 -2.329 12.905 1.00 0.00 C ATOM 483 CG PHE A 33 1.334 -3.728 12.348 1.00 0.00 C ATOM 484 CD1 PHE A 33 0.471 -4.283 11.455 1.00 0.00 C ATOM 485 CD2 PHE A 33 2.437 -4.417 12.745 1.00 0.00 C ATOM 486 CE1 PHE A 33 0.721 -5.581 10.938 1.00 0.00 C ATOM 487 CE2 PHE A 33 2.688 -5.716 12.228 1.00 0.00 C ATOM 488 CZ PHE A 33 1.825 -6.270 11.335 1.00 0.00 C ATOM 0 H PHE A 33 3.040 -1.994 11.384 1.00 0.00 H new ATOM 0 HA PHE A 33 0.218 -1.092 11.314 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.777 -2.123 13.703 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.071 -2.313 13.353 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.405 -3.736 11.139 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.123 -3.976 13.454 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.035 -6.022 10.230 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.564 -6.263 12.544 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.016 -7.257 10.941 1.00 0.00 H new ATOM 498 N ILE A 34 0.534 1.040 12.445 1.00 0.00 N ATOM 499 CA ILE A 34 0.697 2.344 13.063 1.00 0.00 C ATOM 500 C ILE A 34 0.379 2.239 14.556 1.00 0.00 C ATOM 501 O ILE A 34 0.749 3.115 15.337 1.00 0.00 O ATOM 502 CB ILE A 34 -0.140 3.394 12.329 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.627 3.231 12.650 1.00 0.00 C ATOM 504 CG2 ILE A 34 0.129 3.355 10.824 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.286 4.589 12.899 1.00 0.00 C ATOM 0 H ILE A 34 -0.337 0.919 11.928 1.00 0.00 H new ATOM 0 HA ILE A 34 1.731 2.678 12.979 1.00 0.00 H new ATOM 0 HB ILE A 34 0.160 4.380 12.684 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.128 2.726 11.824 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.746 2.598 13.530 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.478 4.111 10.326 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.184 3.556 10.638 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.127 2.370 10.434 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.343 4.445 13.125 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.799 5.081 13.741 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.187 5.210 12.009 1.00 0.00 H new ATOM 517 N ASP A 35 -0.303 1.160 14.909 1.00 0.00 N ATOM 518 CA ASP A 35 -0.675 0.929 16.295 1.00 0.00 C ATOM 519 C ASP A 35 0.577 1.001 17.172 1.00 0.00 C ATOM 520 O ASP A 35 1.664 0.620 16.742 1.00 0.00 O ATOM 521 CB ASP A 35 -1.298 -0.457 16.474 1.00 0.00 C ATOM 522 CG ASP A 35 -0.296 -1.607 16.595 1.00 0.00 C ATOM 523 OD1 ASP A 35 0.636 -1.637 15.763 1.00 0.00 O ATOM 524 OD2 ASP A 35 -0.485 -2.429 17.517 1.00 0.00 O ATOM 0 H ASP A 35 -0.608 0.435 14.259 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.400 1.690 16.582 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.923 -0.445 17.367 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.955 -0.655 15.627 1.00 0.00 H new ATOM 529 N ASP A 36 0.381 1.493 18.387 1.00 0.00 N ATOM 530 CA ASP A 36 1.480 1.620 19.329 1.00 0.00 C ATOM 531 C ASP A 36 2.261 2.899 19.024 1.00 0.00 C ATOM 532 O ASP A 36 2.468 3.730 19.908 1.00 0.00 O ATOM 533 CB ASP A 36 2.444 0.438 19.213 1.00 0.00 C ATOM 534 CG ASP A 36 3.064 -0.023 20.534 1.00 0.00 C ATOM 535 OD1 ASP A 36 2.543 0.407 21.586 1.00 0.00 O ATOM 536 OD2 ASP A 36 4.045 -0.795 20.462 1.00 0.00 O ATOM 0 H ASP A 36 -0.522 1.808 18.740 1.00 0.00 H new ATOM 0 HA ASP A 36 1.061 1.646 20.335 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.913 -0.402 18.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.247 0.709 18.527 1.00 0.00 H new ATOM 541 N ASP A 37 2.674 3.018 17.771 1.00 0.00 N ATOM 542 CA ASP A 37 3.429 4.183 17.339 1.00 0.00 C ATOM 543 C ASP A 37 2.509 5.406 17.329 1.00 0.00 C ATOM 544 O ASP A 37 1.753 5.610 16.381 1.00 0.00 O ATOM 545 CB ASP A 37 3.975 3.990 15.923 1.00 0.00 C ATOM 546 CG ASP A 37 4.874 2.767 15.737 1.00 0.00 C ATOM 547 OD1 ASP A 37 4.363 1.648 15.958 1.00 0.00 O ATOM 548 OD2 ASP A 37 6.053 2.978 15.379 1.00 0.00 O ATOM 0 H ASP A 37 2.500 2.327 17.041 1.00 0.00 H new ATOM 0 HA ASP A 37 4.260 4.323 18.030 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.134 3.912 15.233 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.537 4.881 15.642 1.00 0.00 H new ATOM 553 N ALA A 38 2.605 6.187 18.395 1.00 0.00 N ATOM 554 CA ALA A 38 1.791 7.384 18.521 1.00 0.00 C ATOM 555 C ALA A 38 2.193 8.385 17.436 1.00 0.00 C ATOM 556 O ALA A 38 1.347 9.101 16.904 1.00 0.00 O ATOM 557 CB ALA A 38 1.945 7.960 19.930 1.00 0.00 C ATOM 0 H ALA A 38 3.234 6.014 19.179 1.00 0.00 H new ATOM 0 HA ALA A 38 0.737 7.148 18.378 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.334 8.858 20.025 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.620 7.221 20.663 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.991 8.212 20.108 1.00 0.00 H new ATOM 563 N ALA A 39 3.484 8.401 17.139 1.00 0.00 N ATOM 564 CA ALA A 39 4.008 9.302 16.127 1.00 0.00 C ATOM 565 C ALA A 39 3.308 9.027 14.794 1.00 0.00 C ATOM 566 O ALA A 39 2.814 9.949 14.147 1.00 0.00 O ATOM 567 CB ALA A 39 5.526 9.137 16.033 1.00 0.00 C ATOM 0 H ALA A 39 4.183 7.804 17.582 1.00 0.00 H new ATOM 0 HA ALA A 39 3.809 10.339 16.396 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.919 9.813 15.274 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.978 9.372 16.997 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.764 8.109 15.761 1.00 0.00 H new ATOM 573 N LEU A 40 3.288 7.755 14.424 1.00 0.00 N ATOM 574 CA LEU A 40 2.657 7.348 13.181 1.00 0.00 C ATOM 575 C LEU A 40 1.147 7.570 13.283 1.00 0.00 C ATOM 576 O LEU A 40 0.503 7.941 12.303 1.00 0.00 O ATOM 577 CB LEU A 40 3.044 5.910 12.830 1.00 0.00 C ATOM 578 CG LEU A 40 4.537 5.649 12.617 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.811 4.157 12.418 1.00 0.00 C ATOM 580 CD2 LEU A 40 5.081 6.491 11.461 1.00 0.00 C ATOM 0 H LEU A 40 3.699 6.993 14.963 1.00 0.00 H new ATOM 0 HA LEU A 40 3.014 7.962 12.354 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.691 5.255 13.627 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.512 5.623 11.923 1.00 0.00 H new ATOM 0 HG LEU A 40 5.069 5.956 13.518 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.879 4.000 12.269 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.483 3.606 13.299 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.266 3.800 11.544 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.144 6.287 11.331 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.548 6.238 10.544 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.939 7.549 11.683 1.00 0.00 H new ATOM 592 N GLU A 41 0.626 7.336 14.478 1.00 0.00 N ATOM 593 CA GLU A 41 -0.796 7.506 14.722 1.00 0.00 C ATOM 594 C GLU A 41 -1.197 8.969 14.521 1.00 0.00 C ATOM 595 O GLU A 41 -2.189 9.259 13.853 1.00 0.00 O ATOM 596 CB GLU A 41 -1.175 7.021 16.122 1.00 0.00 C ATOM 597 CG GLU A 41 -1.144 5.493 16.200 1.00 0.00 C ATOM 598 CD GLU A 41 -2.562 4.918 16.245 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.401 5.415 15.463 1.00 0.00 O ATOM 600 OE2 GLU A 41 -2.774 3.994 17.060 1.00 0.00 O ATOM 0 H GLU A 41 1.164 7.030 15.289 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.343 6.897 14.003 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.486 7.440 16.855 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.171 7.382 16.378 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.612 5.092 15.337 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.593 5.182 17.087 1.00 0.00 H new ATOM 607 N SER A 42 -0.406 9.853 15.112 1.00 0.00 N ATOM 608 CA SER A 42 -0.666 11.278 15.006 1.00 0.00 C ATOM 609 C SER A 42 -0.384 11.758 13.581 1.00 0.00 C ATOM 610 O SER A 42 -1.021 12.694 13.100 1.00 0.00 O ATOM 611 CB SER A 42 0.178 12.068 16.009 1.00 0.00 C ATOM 612 OG SER A 42 -0.619 12.934 16.813 1.00 0.00 O ATOM 0 H SER A 42 0.415 9.609 15.666 1.00 0.00 H new ATOM 0 HA SER A 42 -1.716 11.452 15.239 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.721 11.375 16.651 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.923 12.655 15.472 1.00 0.00 H new ATOM 0 HG SER A 42 -0.044 13.419 17.441 1.00 0.00 H new ATOM 618 N ALA A 43 0.571 11.094 12.946 1.00 0.00 N ATOM 619 CA ALA A 43 0.945 11.441 11.585 1.00 0.00 C ATOM 620 C ALA A 43 -0.182 11.037 10.633 1.00 0.00 C ATOM 621 O ALA A 43 -0.556 11.805 9.747 1.00 0.00 O ATOM 622 CB ALA A 43 2.274 10.770 11.234 1.00 0.00 C ATOM 0 H ALA A 43 1.097 10.318 13.348 1.00 0.00 H new ATOM 0 HA ALA A 43 1.088 12.517 11.488 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.555 11.030 10.213 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.047 11.113 11.921 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.168 9.688 11.317 1.00 0.00 H new ATOM 628 N TYR A 44 -0.691 9.833 10.846 1.00 0.00 N ATOM 629 CA TYR A 44 -1.767 9.318 10.017 1.00 0.00 C ATOM 630 C TYR A 44 -3.087 9.283 10.791 1.00 0.00 C ATOM 631 O TYR A 44 -3.990 10.073 10.521 1.00 0.00 O ATOM 632 CB TYR A 44 -1.368 7.887 9.649 1.00 0.00 C ATOM 633 CG TYR A 44 -0.194 7.801 8.672 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.237 8.492 7.479 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.908 7.031 8.985 1.00 0.00 C ATOM 636 CE1 TYR A 44 0.868 8.410 6.559 1.00 0.00 C ATOM 637 CE2 TYR A 44 2.013 6.949 8.065 1.00 0.00 C ATOM 638 CZ TYR A 44 1.939 7.643 6.898 1.00 0.00 C ATOM 639 OH TYR A 44 2.982 7.566 6.029 1.00 0.00 O ATOM 0 H TYR A 44 -0.378 9.199 11.581 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.913 9.950 9.141 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.110 7.347 10.560 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.229 7.381 9.212 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.099 9.095 7.235 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.942 6.490 9.919 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.847 8.945 5.621 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.881 6.350 8.297 1.00 0.00 H new ATOM 0 HH TYR A 44 3.185 6.625 5.845 1.00 0.00 H new ATOM 649 N GLY A 45 -3.157 8.360 11.738 1.00 0.00 N ATOM 650 CA GLY A 45 -4.351 8.212 12.553 1.00 0.00 C ATOM 651 C GLY A 45 -5.555 7.820 11.695 1.00 0.00 C ATOM 652 O GLY A 45 -5.951 6.656 11.669 1.00 0.00 O ATOM 0 H GLY A 45 -2.406 7.706 11.960 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.182 7.453 13.317 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.559 9.147 13.073 1.00 0.00 H new ATOM 656 N LEU A 46 -6.104 8.815 11.013 1.00 0.00 N ATOM 657 CA LEU A 46 -7.255 8.589 10.156 1.00 0.00 C ATOM 658 C LEU A 46 -6.777 8.125 8.779 1.00 0.00 C ATOM 659 O LEU A 46 -7.496 7.420 8.073 1.00 0.00 O ATOM 660 CB LEU A 46 -8.143 9.834 10.112 1.00 0.00 C ATOM 661 CG LEU A 46 -9.405 9.790 10.975 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.369 8.710 10.480 1.00 0.00 C ATOM 663 CD2 LEU A 46 -9.052 9.610 12.453 1.00 0.00 C ATOM 0 H LEU A 46 -5.773 9.779 11.037 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.881 7.794 10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.546 10.692 10.420 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.440 10.007 9.078 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.918 10.747 10.881 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.258 8.699 11.110 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.657 8.923 9.450 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.880 7.737 10.526 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.967 9.582 13.045 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.505 8.676 12.585 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.432 10.443 12.783 1.00 0.00 H new ATOM 675 N ARG A 47 -5.566 8.540 8.437 1.00 0.00 N ATOM 676 CA ARG A 47 -4.983 8.176 7.157 1.00 0.00 C ATOM 677 C ARG A 47 -4.160 6.893 7.294 1.00 0.00 C ATOM 678 O ARG A 47 -3.116 6.751 6.660 1.00 0.00 O ATOM 679 CB ARG A 47 -4.086 9.294 6.622 1.00 0.00 C ATOM 680 CG ARG A 47 -4.895 10.565 6.354 1.00 0.00 C ATOM 681 CD ARG A 47 -4.458 11.699 7.284 1.00 0.00 C ATOM 682 NE ARG A 47 -4.345 12.963 6.522 1.00 0.00 N ATOM 683 CZ ARG A 47 -4.314 14.179 7.084 1.00 0.00 C ATOM 684 NH1 ARG A 47 -4.387 14.303 8.416 1.00 0.00 N ATOM 685 NH2 ARG A 47 -4.210 15.271 6.314 1.00 0.00 N ATOM 0 H ARG A 47 -4.972 9.125 9.025 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.801 8.014 6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.296 9.507 7.342 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.600 8.967 5.703 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.765 10.871 5.316 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.956 10.362 6.496 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.179 11.816 8.093 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.500 11.455 7.744 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.287 12.905 5.505 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.466 13.472 9.002 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.363 15.229 8.844 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.154 15.177 5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.186 16.197 6.742 1.00 0.00 H new ATOM 699 N VAL A 48 -4.662 5.993 8.126 1.00 0.00 N ATOM 700 CA VAL A 48 -3.986 4.727 8.354 1.00 0.00 C ATOM 701 C VAL A 48 -3.735 4.038 7.011 1.00 0.00 C ATOM 702 O VAL A 48 -2.618 3.605 6.730 1.00 0.00 O ATOM 703 CB VAL A 48 -4.799 3.867 9.324 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.798 2.400 8.890 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.280 4.015 10.756 1.00 0.00 C ATOM 0 H VAL A 48 -5.528 6.115 8.650 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.015 4.892 8.821 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.829 4.222 9.303 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.383 1.811 9.597 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.237 2.314 7.896 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.774 2.028 8.868 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.875 3.393 11.425 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.237 3.700 10.800 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.357 5.057 11.065 1.00 0.00 H new ATOM 715 N PRO A 49 -4.820 3.956 6.196 1.00 0.00 N ATOM 716 CA PRO A 49 -4.729 3.328 4.889 1.00 0.00 C ATOM 717 C PRO A 49 -4.006 4.236 3.893 1.00 0.00 C ATOM 718 O PRO A 49 -4.632 4.812 3.004 1.00 0.00 O ATOM 719 CB PRO A 49 -6.166 3.035 4.491 1.00 0.00 C ATOM 720 CG PRO A 49 -7.031 3.924 5.370 1.00 0.00 C ATOM 721 CD PRO A 49 -6.158 4.458 6.495 1.00 0.00 C ATOM 0 HA PRO A 49 -4.140 2.411 4.904 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.331 3.251 3.435 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.407 1.983 4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.449 4.746 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.872 3.360 5.774 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.174 5.547 6.526 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.505 4.106 7.467 1.00 0.00 H new ATOM 729 N VAL A 50 -2.697 4.338 4.075 1.00 0.00 N ATOM 730 CA VAL A 50 -1.882 5.167 3.203 1.00 0.00 C ATOM 731 C VAL A 50 -0.855 4.289 2.485 1.00 0.00 C ATOM 732 O VAL A 50 -0.107 3.552 3.126 1.00 0.00 O ATOM 733 CB VAL A 50 -1.242 6.300 4.007 1.00 0.00 C ATOM 734 CG1 VAL A 50 -0.015 6.859 3.285 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.258 7.406 4.300 1.00 0.00 C ATOM 0 H VAL A 50 -2.181 3.860 4.814 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.499 5.638 2.437 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.911 5.889 4.961 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.421 7.663 3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.721 6.066 3.152 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.312 7.247 2.310 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.777 8.199 4.873 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.634 7.813 3.361 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.088 6.995 4.875 1.00 0.00 H new ATOM 745 N LEU A 51 -0.852 4.396 1.165 1.00 0.00 N ATOM 746 CA LEU A 51 0.071 3.621 0.353 1.00 0.00 C ATOM 747 C LEU A 51 1.308 4.468 0.047 1.00 0.00 C ATOM 748 O LEU A 51 1.205 5.520 -0.582 1.00 0.00 O ATOM 749 CB LEU A 51 -0.633 3.086 -0.896 1.00 0.00 C ATOM 750 CG LEU A 51 -0.437 1.598 -1.190 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.259 1.167 -2.407 1.00 0.00 C ATOM 752 CD2 LEU A 51 1.046 1.261 -1.351 1.00 0.00 C ATOM 0 H LEU A 51 -1.474 5.008 0.637 1.00 0.00 H new ATOM 0 HA LEU A 51 0.413 2.742 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.701 3.279 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.284 3.655 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.804 1.030 -0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.102 0.105 -2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.316 1.349 -2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.945 1.740 -3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.157 0.197 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.463 1.838 -2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.577 1.508 -0.432 1.00 0.00 H new ATOM 764 N ARG A 52 2.450 3.976 0.504 1.00 0.00 N ATOM 765 CA ARG A 52 3.706 4.674 0.287 1.00 0.00 C ATOM 766 C ARG A 52 4.666 3.800 -0.522 1.00 0.00 C ATOM 767 O ARG A 52 4.499 2.583 -0.586 1.00 0.00 O ATOM 768 CB ARG A 52 4.365 5.049 1.616 1.00 0.00 C ATOM 769 CG ARG A 52 4.790 3.799 2.389 1.00 0.00 C ATOM 770 CD ARG A 52 6.151 4.005 3.058 1.00 0.00 C ATOM 771 NE ARG A 52 7.209 3.334 2.269 1.00 0.00 N ATOM 772 CZ ARG A 52 8.513 3.375 2.573 1.00 0.00 C ATOM 773 NH1 ARG A 52 8.928 4.054 3.651 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.402 2.736 1.800 1.00 0.00 N ATOM 0 H ARG A 52 2.532 3.102 1.024 1.00 0.00 H new ATOM 0 HA ARG A 52 3.486 5.587 -0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.235 5.679 1.430 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.670 5.635 2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.041 3.562 3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.839 2.947 1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.368 5.070 3.141 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.132 3.604 4.071 1.00 0.00 H new ATOM 0 HE ARG A 52 6.927 2.807 1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.251 4.539 4.240 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.921 4.085 3.883 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.086 2.218 0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.395 2.767 2.032 1.00 0.00 H new ATOM 788 N ASP A 53 5.651 4.454 -1.119 1.00 0.00 N ATOM 789 CA ASP A 53 6.638 3.752 -1.921 1.00 0.00 C ATOM 790 C ASP A 53 8.035 4.029 -1.361 1.00 0.00 C ATOM 791 O ASP A 53 8.198 4.870 -0.478 1.00 0.00 O ATOM 792 CB ASP A 53 6.609 4.230 -3.374 1.00 0.00 C ATOM 793 CG ASP A 53 5.722 5.449 -3.636 1.00 0.00 C ATOM 794 OD1 ASP A 53 5.921 6.458 -2.926 1.00 0.00 O ATOM 795 OD2 ASP A 53 4.865 5.343 -4.540 1.00 0.00 O ATOM 0 H ASP A 53 5.787 5.463 -1.063 1.00 0.00 H new ATOM 0 HA ASP A 53 6.404 2.688 -1.886 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.627 4.467 -3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.268 3.409 -4.004 1.00 0.00 H new ATOM 800 N PRO A 54 9.033 3.285 -1.910 1.00 0.00 N ATOM 801 CA PRO A 54 10.410 3.442 -1.475 1.00 0.00 C ATOM 802 C PRO A 54 11.017 4.732 -2.031 1.00 0.00 C ATOM 803 O PRO A 54 11.961 5.275 -1.458 1.00 0.00 O ATOM 804 CB PRO A 54 11.122 2.191 -1.963 1.00 0.00 C ATOM 805 CG PRO A 54 10.235 1.604 -3.049 1.00 0.00 C ATOM 806 CD PRO A 54 8.876 2.280 -2.957 1.00 0.00 C ATOM 0 HA PRO A 54 10.501 3.539 -0.393 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.111 2.432 -2.354 1.00 0.00 H new ATOM 0 HB3 PRO A 54 11.265 1.480 -1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.677 1.767 -4.032 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.135 0.526 -2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.596 2.737 -3.906 1.00 0.00 H new ATOM 0 HD3 PRO A 54 8.094 1.564 -2.705 1.00 0.00 H new ATOM 862 N GLU A 58 3.468 8.883 -1.686 1.00 0.00 N ATOM 863 CA GLU A 58 2.306 8.190 -1.157 1.00 0.00 C ATOM 864 C GLU A 58 1.106 8.379 -2.087 1.00 0.00 C ATOM 865 O GLU A 58 1.100 9.281 -2.923 1.00 0.00 O ATOM 866 CB GLU A 58 1.982 8.667 0.261 1.00 0.00 C ATOM 867 CG GLU A 58 2.240 10.168 0.407 1.00 0.00 C ATOM 868 CD GLU A 58 1.027 10.877 1.012 1.00 0.00 C ATOM 869 OE1 GLU A 58 0.920 10.855 2.257 1.00 0.00 O ATOM 870 OE2 GLU A 58 0.234 11.424 0.216 1.00 0.00 O ATOM 0 HA GLU A 58 2.535 7.126 -1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.939 8.449 0.492 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.589 8.118 0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.113 10.331 1.039 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.468 10.598 -0.568 1.00 0.00 H new ATOM 877 N LEU A 59 0.119 7.513 -1.910 1.00 0.00 N ATOM 878 CA LEU A 59 -1.083 7.573 -2.723 1.00 0.00 C ATOM 879 C LEU A 59 -2.301 7.745 -1.813 1.00 0.00 C ATOM 880 O LEU A 59 -2.339 7.200 -0.711 1.00 0.00 O ATOM 881 CB LEU A 59 -1.170 6.353 -3.642 1.00 0.00 C ATOM 882 CG LEU A 59 -2.257 6.400 -4.719 1.00 0.00 C ATOM 883 CD1 LEU A 59 -2.102 7.642 -5.599 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.268 5.111 -5.543 1.00 0.00 C ATOM 0 H LEU A 59 0.127 6.766 -1.215 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.053 8.439 -3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.205 6.223 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.335 5.470 -3.025 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.226 6.474 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.886 7.652 -6.356 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.182 8.537 -4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.127 7.623 -6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.049 5.170 -6.301 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.301 4.981 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.462 4.262 -4.888 1.00 0.00 H new ATOM 896 N ASP A 60 -3.267 8.505 -2.308 1.00 0.00 N ATOM 897 CA ASP A 60 -4.483 8.756 -1.553 1.00 0.00 C ATOM 898 C ASP A 60 -5.132 7.421 -1.181 1.00 0.00 C ATOM 899 O ASP A 60 -5.064 6.460 -1.946 1.00 0.00 O ATOM 900 CB ASP A 60 -5.490 9.557 -2.381 1.00 0.00 C ATOM 901 CG ASP A 60 -5.413 9.327 -3.891 1.00 0.00 C ATOM 902 OD1 ASP A 60 -5.641 8.169 -4.302 1.00 0.00 O ATOM 903 OD2 ASP A 60 -5.128 10.316 -4.602 1.00 0.00 O ATOM 0 H ASP A 60 -3.232 8.955 -3.223 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.216 9.324 -0.662 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -6.496 9.309 -2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -5.339 10.618 -2.182 1.00 0.00 H new ATOM 908 N TRP A 61 -5.746 7.405 -0.007 1.00 0.00 N ATOM 909 CA TRP A 61 -6.406 6.204 0.475 1.00 0.00 C ATOM 910 C TRP A 61 -7.409 5.755 -0.590 1.00 0.00 C ATOM 911 O TRP A 61 -7.324 4.637 -1.096 1.00 0.00 O ATOM 912 CB TRP A 61 -7.053 6.445 1.841 1.00 0.00 C ATOM 913 CG TRP A 61 -8.481 5.907 1.956 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.565 6.541 2.424 1.00 0.00 C ATOM 915 CD2 TRP A 61 -8.938 4.592 1.577 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.683 5.733 2.374 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.290 4.510 1.842 1.00 0.00 C ATOM 918 CE3 TRP A 61 -8.232 3.507 1.028 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -11.052 3.364 1.591 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -9.009 2.368 0.783 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.371 2.270 1.045 1.00 0.00 C ATOM 0 H TRP A 61 -5.800 8.204 0.624 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.683 5.403 0.632 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.437 5.980 2.611 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -7.062 7.516 2.044 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.564 7.556 2.794 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.625 5.987 2.673 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -7.175 3.549 0.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -12.109 3.326 1.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.516 1.505 0.361 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.901 1.354 0.828 1.00 0.00 H new ATOM 932 N PRO A 62 -8.359 6.674 -0.908 1.00 0.00 N ATOM 933 CA PRO A 62 -9.377 6.384 -1.904 1.00 0.00 C ATOM 934 C PRO A 62 -8.794 6.447 -3.318 1.00 0.00 C ATOM 935 O PRO A 62 -8.442 7.522 -3.801 1.00 0.00 O ATOM 936 CB PRO A 62 -10.467 7.416 -1.665 1.00 0.00 C ATOM 937 CG PRO A 62 -9.818 8.529 -0.858 1.00 0.00 C ATOM 938 CD PRO A 62 -8.490 8.008 -0.330 1.00 0.00 C ATOM 0 HA PRO A 62 -9.777 5.374 -1.815 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.859 7.795 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.306 6.979 -1.124 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.662 9.411 -1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.465 8.830 -0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.664 8.653 -0.631 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.484 7.970 0.759 1.00 0.00 H new ATOM 946 N PHE A 63 -8.711 5.281 -3.941 1.00 0.00 N ATOM 947 CA PHE A 63 -8.177 5.190 -5.289 1.00 0.00 C ATOM 948 C PHE A 63 -8.852 4.061 -6.071 1.00 0.00 C ATOM 949 O PHE A 63 -9.831 3.479 -5.607 1.00 0.00 O ATOM 950 CB PHE A 63 -6.684 4.881 -5.159 1.00 0.00 C ATOM 951 CG PHE A 63 -6.330 4.021 -3.944 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.155 3.010 -3.563 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.189 4.268 -3.246 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.826 2.212 -2.436 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.860 3.470 -2.118 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.686 2.459 -1.737 1.00 0.00 C ATOM 0 H PHE A 63 -9.005 4.391 -3.537 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.355 6.123 -5.823 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.349 4.371 -6.062 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.133 5.820 -5.100 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.061 2.814 -4.118 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.533 5.071 -3.549 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.481 1.409 -2.134 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.954 3.666 -1.563 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.437 1.852 -0.879 1.00 0.00 H new ATOM 966 N ASP A 64 -8.303 3.786 -7.245 1.00 0.00 N ATOM 967 CA ASP A 64 -8.840 2.738 -8.096 1.00 0.00 C ATOM 968 C ASP A 64 -7.712 1.786 -8.499 1.00 0.00 C ATOM 969 O ASP A 64 -6.586 1.915 -8.021 1.00 0.00 O ATOM 970 CB ASP A 64 -9.444 3.322 -9.374 1.00 0.00 C ATOM 971 CG ASP A 64 -10.335 4.549 -9.167 1.00 0.00 C ATOM 972 OD1 ASP A 64 -10.867 4.681 -8.043 1.00 0.00 O ATOM 973 OD2 ASP A 64 -10.464 5.327 -10.136 1.00 0.00 O ATOM 0 H ASP A 64 -7.491 4.271 -7.627 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.615 2.214 -7.537 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.633 3.591 -10.051 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.029 2.547 -9.869 1.00 0.00 H new ATOM 978 N ALA A 65 -8.054 0.851 -9.373 1.00 0.00 N ATOM 979 CA ALA A 65 -7.084 -0.122 -9.846 1.00 0.00 C ATOM 980 C ALA A 65 -6.158 0.541 -10.867 1.00 0.00 C ATOM 981 O ALA A 65 -4.937 0.431 -10.766 1.00 0.00 O ATOM 982 CB ALA A 65 -7.817 -1.334 -10.425 1.00 0.00 C ATOM 0 H ALA A 65 -8.989 0.747 -9.766 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.465 -0.478 -9.022 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.089 -2.064 -10.780 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.438 -1.787 -9.652 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.446 -1.016 -11.256 1.00 0.00 H new ATOM 988 N PRO A 66 -6.790 1.234 -11.852 1.00 0.00 N ATOM 989 CA PRO A 66 -6.036 1.915 -12.890 1.00 0.00 C ATOM 990 C PRO A 66 -5.396 3.197 -12.352 1.00 0.00 C ATOM 991 O PRO A 66 -4.427 3.697 -12.921 1.00 0.00 O ATOM 992 CB PRO A 66 -7.041 2.174 -14.001 1.00 0.00 C ATOM 993 CG PRO A 66 -8.413 2.048 -13.359 1.00 0.00 C ATOM 994 CD PRO A 66 -8.234 1.386 -12.002 1.00 0.00 C ATOM 0 HA PRO A 66 -5.199 1.323 -13.259 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.901 3.166 -14.431 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.921 1.455 -14.811 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -8.874 3.030 -13.247 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -9.076 1.455 -13.989 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.653 1.999 -11.204 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.740 0.421 -11.962 1.00 0.00 H new ATOM 1002 N ARG A 67 -5.965 3.691 -11.262 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.462 4.905 -10.641 1.00 0.00 C ATOM 1004 C ARG A 67 -4.280 4.582 -9.725 1.00 0.00 C ATOM 1005 O ARG A 67 -3.358 5.385 -9.588 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.555 5.600 -9.827 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.506 7.116 -10.026 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.887 7.741 -9.814 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.316 8.448 -11.041 1.00 0.00 N ATOM 1010 CZ ARG A 67 -7.915 9.682 -11.377 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -7.072 10.352 -10.580 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -8.357 10.245 -12.510 1.00 0.00 N ATOM 0 H ARG A 67 -6.769 3.273 -10.793 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.136 5.575 -11.437 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.532 5.222 -10.126 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.432 5.364 -8.770 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.793 7.555 -9.328 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.150 7.343 -11.031 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.610 6.967 -9.559 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.856 8.437 -8.976 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.957 7.966 -11.671 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.736 9.923 -9.718 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.767 11.291 -10.835 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.999 9.734 -13.117 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -8.052 11.184 -12.766 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.346 3.404 -9.120 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.292 2.966 -8.221 1.00 0.00 C ATOM 1028 C LEU A 68 -2.111 2.443 -9.041 1.00 0.00 C ATOM 1029 O LEU A 68 -0.956 2.682 -8.695 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.837 1.952 -7.212 1.00 0.00 C ATOM 1031 CG LEU A 68 -2.932 1.640 -6.019 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.486 2.259 -4.734 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.707 0.133 -5.879 1.00 0.00 C ATOM 0 H LEU A 68 -5.112 2.741 -9.235 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.923 3.804 -7.630 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.789 2.323 -6.833 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.044 1.021 -7.739 1.00 0.00 H new ATOM 0 HG LEU A 68 -1.958 2.094 -6.202 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.824 2.022 -3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.551 3.341 -4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.479 1.855 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.060 -0.060 -5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.665 -0.366 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.235 -0.250 -6.784 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.443 1.740 -10.114 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.424 1.181 -10.987 1.00 0.00 C ATOM 1047 C ARG A 69 -0.679 2.301 -11.717 1.00 0.00 C ATOM 1048 O ARG A 69 0.551 2.318 -11.745 1.00 0.00 O ATOM 1049 CB ARG A 69 -2.040 0.233 -12.017 1.00 0.00 C ATOM 1050 CG ARG A 69 -0.969 -0.333 -12.952 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.344 -1.600 -12.366 1.00 0.00 C ATOM 1052 NE ARG A 69 1.042 -1.757 -12.861 1.00 0.00 N ATOM 1053 CZ ARG A 69 1.357 -2.049 -14.130 1.00 0.00 C ATOM 1054 NH1 ARG A 69 0.388 -2.220 -15.040 1.00 0.00 N ATOM 1055 NH2 ARG A 69 2.642 -2.172 -14.490 1.00 0.00 N ATOM 0 H ARG A 69 -3.403 1.545 -10.399 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.726 0.620 -10.365 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.550 -0.584 -11.506 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.793 0.763 -12.600 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.410 -0.557 -13.923 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.194 0.415 -13.119 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.346 -1.546 -11.277 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.939 -2.470 -12.643 1.00 0.00 H new ATOM 0 HE ARG A 69 1.805 -1.635 -12.195 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.590 -2.128 -14.767 1.00 0.00 H new ATOM 0 HH12 ARG A 69 0.629 -2.442 -16.006 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.380 -2.043 -13.798 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.882 -2.394 -15.456 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.455 3.209 -12.290 1.00 0.00 N ATOM 1070 CA ALA A 70 -0.884 4.329 -13.018 1.00 0.00 C ATOM 1071 C ALA A 70 0.053 5.109 -12.094 1.00 0.00 C ATOM 1072 O ALA A 70 1.036 5.692 -12.548 1.00 0.00 O ATOM 1073 CB ALA A 70 -2.010 5.202 -13.578 1.00 0.00 C ATOM 0 H ALA A 70 -2.475 3.192 -12.265 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.294 3.975 -13.863 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.582 6.042 -14.124 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.629 4.609 -14.251 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.622 5.577 -12.758 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.285 5.094 -10.812 1.00 0.00 N ATOM 1080 CA TRP A 71 0.514 5.792 -9.820 1.00 0.00 C ATOM 1081 C TRP A 71 1.787 4.978 -9.580 1.00 0.00 C ATOM 1082 O TRP A 71 2.859 5.544 -9.371 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.291 6.035 -8.541 1.00 0.00 C ATOM 1084 CG TRP A 71 0.532 6.616 -7.389 1.00 0.00 C ATOM 1085 CD1 TRP A 71 0.887 7.893 -7.191 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.091 5.885 -6.277 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.631 8.038 -6.038 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.759 6.778 -5.465 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.033 4.515 -5.969 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.420 6.399 -4.291 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.700 4.152 -4.792 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.377 5.038 -3.963 1.00 0.00 C ATOM 0 H TRP A 71 -1.101 4.609 -10.438 1.00 0.00 H new ATOM 0 HA TRP A 71 0.797 6.782 -10.179 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.114 6.714 -8.765 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.734 5.093 -8.218 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.624 8.706 -7.851 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.016 8.909 -5.673 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.515 3.799 -6.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 2.936 7.118 -3.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.687 3.110 -4.509 1.00 0.00 H new ATOM 0 HH2 TRP A 71 2.868 4.679 -3.070 1.00 0.00 H new ATOM 1103 N LEU A 72 1.626 3.664 -9.617 1.00 0.00 N ATOM 1104 CA LEU A 72 2.750 2.767 -9.406 1.00 0.00 C ATOM 1105 C LEU A 72 3.812 3.027 -10.475 1.00 0.00 C ATOM 1106 O LEU A 72 5.002 3.100 -10.169 1.00 0.00 O ATOM 1107 CB LEU A 72 2.273 1.314 -9.354 1.00 0.00 C ATOM 1108 CG LEU A 72 1.627 0.867 -8.040 1.00 0.00 C ATOM 1109 CD1 LEU A 72 0.980 -0.512 -8.189 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.637 0.904 -6.892 1.00 0.00 C ATOM 0 H LEU A 72 0.735 3.199 -9.790 1.00 0.00 H new ATOM 0 HA LEU A 72 3.216 2.961 -8.440 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.556 1.159 -10.160 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.125 0.665 -9.556 1.00 0.00 H new ATOM 0 HG LEU A 72 0.833 1.571 -7.793 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.528 -0.806 -7.242 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.211 -0.472 -8.961 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.739 -1.242 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.152 0.582 -5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.468 0.236 -7.117 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.011 1.920 -6.769 1.00 0.00 H new ATOM 1122 N ASP A 73 3.346 3.160 -11.708 1.00 0.00 N ATOM 1123 CA ASP A 73 4.241 3.410 -12.824 1.00 0.00 C ATOM 1124 C ASP A 73 4.772 4.842 -12.735 1.00 0.00 C ATOM 1125 O ASP A 73 5.670 5.223 -13.485 1.00 0.00 O ATOM 1126 CB ASP A 73 3.511 3.259 -14.161 1.00 0.00 C ATOM 1127 CG ASP A 73 3.924 2.041 -14.989 1.00 0.00 C ATOM 1128 OD1 ASP A 73 4.107 0.970 -14.370 1.00 0.00 O ATOM 1129 OD2 ASP A 73 4.048 2.208 -16.221 1.00 0.00 O ATOM 0 H ASP A 73 2.359 3.099 -11.959 1.00 0.00 H new ATOM 0 HA ASP A 73 5.054 2.685 -12.773 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.440 3.202 -13.968 1.00 0.00 H new ATOM 0 HB3 ASP A 73 3.681 4.157 -14.754 1.00 0.00 H new