USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 66 SER OG : rot -76:sc= 1.39 USER MOD Set 1.2: A 96 TYR OH : rot 15:sc= 0.861 USER MOD Set 2.1: A 63 HIS : no HD1:sc= -0.557 K(o=-1.2,f=-5!) USER MOD Set 2.2: A 86 ASN : amide:sc= -0.672 K(o=-1.2,f=-4.5!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 162:sc= -0.085 (180deg=-0.448) USER MOD Single : A 45 TYR OH : rot 27:sc= 0.564 USER MOD Single : A 56 SER OG : rot 180:sc= -0.12 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -38:sc= 0.63 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -165:sc= 1.9 (180deg=1.39) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.438 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.297 X(o=-0.3,f=-0.0054) USER MOD Single : A 82 ASN : amide:sc=-0.00957 K(o=-0.0096,f=-6.8!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 77:sc= 0.593 USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.0142 USER MOD Single : A 98 TYR OH : rot 66:sc= 0.84 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.544 1.191 -6.568 1.00 20.22 N ATOM 75 CA PHE A 39 -16.129 1.017 -5.172 1.00 30.14 C ATOM 76 C PHE A 39 -14.901 0.097 -5.097 1.00 10.32 C ATOM 77 O PHE A 39 -15.022 -1.122 -4.960 1.00 20.45 O ATOM 78 CB PHE A 39 -17.276 0.458 -4.313 1.00 72.30 C ATOM 79 CG PHE A 39 -18.299 1.492 -3.905 1.00 23.13 C ATOM 80 CD1 PHE A 39 -19.119 2.098 -4.845 1.00 4.04 C ATOM 81 CD2 PHE A 39 -18.443 1.851 -2.571 1.00 12.11 C ATOM 82 CE1 PHE A 39 -20.057 3.040 -4.467 1.00 51.52 C ATOM 83 CE2 PHE A 39 -19.378 2.794 -2.188 1.00 51.50 C ATOM 84 CZ PHE A 39 -20.187 3.388 -3.137 1.00 32.41 C ATOM 0 HA PHE A 39 -15.863 1.996 -4.772 1.00 30.14 H new ATOM 0 HB2 PHE A 39 -17.778 -0.335 -4.867 1.00 72.30 H new ATOM 0 HB3 PHE A 39 -16.856 0.004 -3.416 1.00 72.30 H new ATOM 0 HD1 PHE A 39 -19.023 1.830 -5.887 1.00 4.04 H new ATOM 0 HD2 PHE A 39 -17.816 1.387 -1.823 1.00 12.11 H new ATOM 0 HE1 PHE A 39 -20.688 3.504 -5.211 1.00 51.52 H new ATOM 0 HE2 PHE A 39 -19.476 3.066 -1.147 1.00 51.50 H new ATOM 0 HZ PHE A 39 -20.920 4.123 -2.839 1.00 32.41 H new ATOM 94 N THR A 40 -13.721 0.700 -5.224 1.00 20.50 N ATOM 95 CA THR A 40 -12.449 -0.033 -5.227 1.00 62.35 C ATOM 96 C THR A 40 -11.426 0.631 -4.298 1.00 2.23 C ATOM 97 O THR A 40 -11.617 1.764 -3.851 1.00 44.44 O ATOM 98 CB THR A 40 -11.839 -0.116 -6.654 1.00 0.51 C ATOM 99 OG1 THR A 40 -11.691 1.200 -7.214 1.00 14.31 O ATOM 100 CG2 THR A 40 -12.700 -0.963 -7.586 1.00 64.00 C ATOM 0 H THR A 40 -13.616 1.709 -5.328 1.00 20.50 H new ATOM 0 HA THR A 40 -12.670 -1.039 -4.872 1.00 62.35 H new ATOM 0 HB THR A 40 -10.862 -0.589 -6.560 1.00 0.51 H new ATOM 0 HG1 THR A 40 -11.304 1.132 -8.112 1.00 14.31 H new ATOM 0 HG21 THR A 40 -12.241 -0.997 -8.574 1.00 64.00 H new ATOM 0 HG22 THR A 40 -12.781 -1.974 -7.188 1.00 64.00 H new ATOM 0 HG23 THR A 40 -13.694 -0.523 -7.663 1.00 64.00 H new ATOM 108 N VAL A 41 -10.339 -0.080 -4.005 1.00 74.31 N ATOM 109 CA VAL A 41 -9.272 0.449 -3.151 1.00 12.31 C ATOM 110 C VAL A 41 -7.930 0.497 -3.894 1.00 44.31 C ATOM 111 O VAL A 41 -7.413 -0.527 -4.338 1.00 61.51 O ATOM 112 CB VAL A 41 -9.116 -0.394 -1.863 1.00 32.54 C ATOM 113 CG1 VAL A 41 -7.946 0.113 -1.023 1.00 41.44 C ATOM 114 CG2 VAL A 41 -10.412 -0.376 -1.056 1.00 64.31 C ATOM 0 H VAL A 41 -10.172 -1.027 -4.346 1.00 74.31 H new ATOM 0 HA VAL A 41 -9.559 1.465 -2.879 1.00 12.31 H new ATOM 0 HB VAL A 41 -8.903 -1.424 -2.148 1.00 32.54 H new ATOM 0 HG11 VAL A 41 -7.855 -0.494 -0.122 1.00 41.44 H new ATOM 0 HG12 VAL A 41 -7.025 0.044 -1.602 1.00 41.44 H new ATOM 0 HG13 VAL A 41 -8.122 1.152 -0.744 1.00 41.44 H new ATOM 0 HG21 VAL A 41 -10.287 -0.973 -0.153 1.00 64.31 H new ATOM 0 HG22 VAL A 41 -10.655 0.650 -0.781 1.00 64.31 H new ATOM 0 HG23 VAL A 41 -11.221 -0.792 -1.657 1.00 64.31 H new ATOM 124 N LYS A 42 -7.370 1.693 -4.018 1.00 73.30 N ATOM 125 CA LYS A 42 -6.098 1.892 -4.716 1.00 74.44 C ATOM 126 C LYS A 42 -4.919 1.859 -3.728 1.00 55.03 C ATOM 127 O LYS A 42 -4.867 2.627 -2.771 1.00 53.12 O ATOM 128 CB LYS A 42 -6.149 3.223 -5.484 1.00 13.54 C ATOM 129 CG LYS A 42 -4.937 3.497 -6.377 1.00 14.35 C ATOM 130 CD LYS A 42 -3.914 4.412 -5.709 1.00 32.14 C ATOM 131 CE LYS A 42 -2.793 4.793 -6.669 1.00 31.45 C ATOM 132 NZ LYS A 42 -3.301 5.516 -7.864 1.00 44.11 N ATOM 0 H LYS A 42 -7.778 2.549 -3.642 1.00 73.30 H new ATOM 0 HA LYS A 42 -5.943 1.080 -5.426 1.00 74.44 H new ATOM 0 HB2 LYS A 42 -7.047 3.236 -6.101 1.00 13.54 H new ATOM 0 HB3 LYS A 42 -6.244 4.037 -4.766 1.00 13.54 H new ATOM 0 HG2 LYS A 42 -4.460 2.552 -6.636 1.00 14.35 H new ATOM 0 HG3 LYS A 42 -5.272 3.951 -7.309 1.00 14.35 H new ATOM 0 HD2 LYS A 42 -4.410 5.314 -5.351 1.00 32.14 H new ATOM 0 HD3 LYS A 42 -3.493 3.913 -4.836 1.00 32.14 H new ATOM 0 HE2 LYS A 42 -2.068 5.419 -6.149 1.00 31.45 H new ATOM 0 HE3 LYS A 42 -2.267 3.893 -6.987 1.00 31.45 H new ATOM 0 HZ1 LYS A 42 -2.515 6.016 -8.327 1.00 44.11 H new ATOM 0 HZ2 LYS A 42 -3.719 4.835 -8.530 1.00 44.11 H new ATOM 0 HZ3 LYS A 42 -4.025 6.204 -7.572 1.00 44.11 H new ATOM 146 N VAL A 43 -3.978 0.956 -3.969 1.00 14.31 N ATOM 147 CA VAL A 43 -2.847 0.740 -3.063 1.00 24.24 C ATOM 148 C VAL A 43 -1.574 1.447 -3.561 1.00 2.21 C ATOM 149 O VAL A 43 -1.076 1.152 -4.647 1.00 52.24 O ATOM 150 CB VAL A 43 -2.557 -0.774 -2.891 1.00 60.12 C ATOM 151 CG1 VAL A 43 -1.473 -1.007 -1.844 1.00 52.01 C ATOM 152 CG2 VAL A 43 -3.833 -1.525 -2.519 1.00 62.51 C ATOM 0 H VAL A 43 -3.972 0.353 -4.792 1.00 14.31 H new ATOM 0 HA VAL A 43 -3.128 1.168 -2.100 1.00 24.24 H new ATOM 0 HB VAL A 43 -2.194 -1.159 -3.844 1.00 60.12 H new ATOM 0 HG11 VAL A 43 -1.289 -2.077 -1.743 1.00 52.01 H new ATOM 0 HG12 VAL A 43 -0.555 -0.508 -2.154 1.00 52.01 H new ATOM 0 HG13 VAL A 43 -1.800 -0.603 -0.886 1.00 52.01 H new ATOM 0 HG21 VAL A 43 -3.610 -2.586 -2.403 1.00 62.51 H new ATOM 0 HG22 VAL A 43 -4.226 -1.132 -1.582 1.00 62.51 H new ATOM 0 HG23 VAL A 43 -4.575 -1.395 -3.307 1.00 62.51 H new ATOM 162 N GLU A 44 -1.054 2.376 -2.757 1.00 14.24 N ATOM 163 CA GLU A 44 0.176 3.110 -3.092 1.00 62.15 C ATOM 164 C GLU A 44 1.363 2.606 -2.260 1.00 11.01 C ATOM 165 O GLU A 44 1.215 2.242 -1.090 1.00 74.14 O ATOM 166 CB GLU A 44 -0.013 4.619 -2.861 1.00 20.14 C ATOM 167 CG GLU A 44 -1.160 5.229 -3.659 1.00 0.21 C ATOM 168 CD GLU A 44 -1.292 6.733 -3.466 1.00 71.22 C ATOM 169 OE1 GLU A 44 -1.556 7.175 -2.329 1.00 63.22 O ATOM 170 OE2 GLU A 44 -1.144 7.485 -4.453 1.00 73.34 O ATOM 0 H GLU A 44 -1.466 2.642 -1.863 1.00 14.24 H new ATOM 0 HA GLU A 44 0.389 2.934 -4.146 1.00 62.15 H new ATOM 0 HB2 GLU A 44 -0.189 4.795 -1.800 1.00 20.14 H new ATOM 0 HB3 GLU A 44 0.912 5.135 -3.121 1.00 20.14 H new ATOM 0 HG2 GLU A 44 -1.011 5.017 -4.718 1.00 0.21 H new ATOM 0 HG3 GLU A 44 -2.094 4.748 -3.366 1.00 0.21 H new ATOM 177 N TYR A 45 2.545 2.587 -2.867 1.00 41.51 N ATOM 178 CA TYR A 45 3.758 2.124 -2.183 1.00 60.01 C ATOM 179 C TYR A 45 4.803 3.242 -2.119 1.00 22.52 C ATOM 180 O TYR A 45 5.502 3.516 -3.096 1.00 35.25 O ATOM 181 CB TYR A 45 4.327 0.889 -2.893 1.00 51.31 C ATOM 182 CG TYR A 45 3.304 -0.219 -3.068 1.00 11.12 C ATOM 183 CD1 TYR A 45 2.448 -0.224 -4.163 1.00 33.12 C ATOM 184 CD2 TYR A 45 3.183 -1.244 -2.137 1.00 22.11 C ATOM 185 CE1 TYR A 45 1.505 -1.217 -4.328 1.00 52.31 C ATOM 186 CE2 TYR A 45 2.240 -2.246 -2.297 1.00 41.40 C ATOM 187 CZ TYR A 45 1.403 -2.226 -3.395 1.00 74.12 C ATOM 188 OH TYR A 45 0.464 -3.222 -3.570 1.00 41.44 O ATOM 0 H TYR A 45 2.694 2.886 -3.831 1.00 41.51 H new ATOM 0 HA TYR A 45 3.497 1.847 -1.162 1.00 60.01 H new ATOM 0 HB2 TYR A 45 4.707 1.182 -3.871 1.00 51.31 H new ATOM 0 HB3 TYR A 45 5.174 0.507 -2.323 1.00 51.31 H new ATOM 0 HD1 TYR A 45 2.523 0.564 -4.898 1.00 33.12 H new ATOM 0 HD2 TYR A 45 3.834 -1.259 -1.276 1.00 22.11 H new ATOM 0 HE1 TYR A 45 0.849 -1.204 -5.186 1.00 52.31 H new ATOM 0 HE2 TYR A 45 2.160 -3.038 -1.567 1.00 41.40 H new ATOM 0 HH TYR A 45 0.274 -3.328 -4.525 1.00 41.44 H new ATOM 198 N VAL A 46 4.909 3.882 -0.958 1.00 2.40 N ATOM 199 CA VAL A 46 5.743 5.077 -0.797 1.00 35.21 C ATOM 200 C VAL A 46 6.834 4.876 0.267 1.00 60.42 C ATOM 201 O VAL A 46 6.788 3.930 1.054 1.00 22.23 O ATOM 202 CB VAL A 46 4.871 6.303 -0.409 1.00 64.14 C ATOM 203 CG1 VAL A 46 3.771 6.549 -1.446 1.00 12.22 C ATOM 204 CG2 VAL A 46 4.261 6.112 0.977 1.00 63.30 C ATOM 0 H VAL A 46 4.426 3.593 -0.107 1.00 2.40 H new ATOM 0 HA VAL A 46 6.228 5.258 -1.756 1.00 35.21 H new ATOM 0 HB VAL A 46 5.518 7.180 -0.387 1.00 64.14 H new ATOM 0 HG11 VAL A 46 3.177 7.413 -1.148 1.00 12.22 H new ATOM 0 HG12 VAL A 46 4.224 6.738 -2.419 1.00 12.22 H new ATOM 0 HG13 VAL A 46 3.128 5.671 -1.510 1.00 12.22 H new ATOM 0 HG21 VAL A 46 3.654 6.981 1.230 1.00 63.30 H new ATOM 0 HG22 VAL A 46 3.635 5.219 0.979 1.00 63.30 H new ATOM 0 HG23 VAL A 46 5.057 5.999 1.713 1.00 63.30 H new ATOM 214 N ASP A 47 7.815 5.771 0.286 1.00 62.10 N ATOM 215 CA ASP A 47 8.903 5.705 1.265 1.00 3.14 C ATOM 216 C ASP A 47 8.590 6.544 2.516 1.00 63.31 C ATOM 217 O ASP A 47 7.501 7.110 2.647 1.00 5.50 O ATOM 218 CB ASP A 47 10.217 6.174 0.618 1.00 41.21 C ATOM 219 CG ASP A 47 10.151 7.584 0.040 1.00 32.13 C ATOM 220 OD1 ASP A 47 9.096 8.244 0.144 1.00 24.14 O ATOM 221 OD2 ASP A 47 11.167 8.040 -0.523 1.00 63.00 O ATOM 0 H ASP A 47 7.883 6.553 -0.365 1.00 62.10 H new ATOM 0 HA ASP A 47 9.009 4.668 1.584 1.00 3.14 H new ATOM 0 HB2 ASP A 47 11.012 6.134 1.363 1.00 41.21 H new ATOM 0 HB3 ASP A 47 10.488 5.478 -0.176 1.00 41.21 H new ATOM 226 N ALA A 48 9.554 6.629 3.435 1.00 75.14 N ATOM 227 CA ALA A 48 9.401 7.455 4.640 1.00 32.12 C ATOM 228 C ALA A 48 9.492 8.957 4.316 1.00 3.00 C ATOM 229 O ALA A 48 9.339 9.806 5.196 1.00 72.14 O ATOM 230 CB ALA A 48 10.443 7.065 5.688 1.00 54.43 C ATOM 0 H ALA A 48 10.446 6.139 3.371 1.00 75.14 H new ATOM 0 HA ALA A 48 8.407 7.269 5.046 1.00 32.12 H new ATOM 0 HB1 ALA A 48 10.317 7.686 6.575 1.00 54.43 H new ATOM 0 HB2 ALA A 48 10.314 6.017 5.957 1.00 54.43 H new ATOM 0 HB3 ALA A 48 11.443 7.214 5.280 1.00 54.43 H new ATOM 236 N ASP A 49 9.745 9.277 3.048 1.00 62.52 N ATOM 237 CA ASP A 49 9.791 10.665 2.583 1.00 33.03 C ATOM 238 C ASP A 49 8.442 11.099 1.975 1.00 4.41 C ATOM 239 O ASP A 49 8.234 12.281 1.679 1.00 61.53 O ATOM 240 CB ASP A 49 10.916 10.830 1.556 1.00 33.23 C ATOM 241 CG ASP A 49 12.281 10.518 2.145 1.00 1.42 C ATOM 242 OD1 ASP A 49 12.706 9.344 2.104 1.00 23.21 O ATOM 243 OD2 ASP A 49 12.935 11.449 2.661 1.00 54.51 O ATOM 0 H ASP A 49 9.923 8.588 2.317 1.00 62.52 H new ATOM 0 HA ASP A 49 9.989 11.307 3.441 1.00 33.03 H new ATOM 0 HB2 ASP A 49 10.730 10.173 0.707 1.00 33.23 H new ATOM 0 HB3 ASP A 49 10.911 11.851 1.175 1.00 33.23 H new ATOM 248 N GLY A 50 7.537 10.138 1.782 1.00 72.31 N ATOM 249 CA GLY A 50 6.198 10.439 1.283 1.00 23.55 C ATOM 250 C GLY A 50 6.116 10.520 -0.240 1.00 72.44 C ATOM 251 O GLY A 50 5.385 11.347 -0.789 1.00 2.30 O ATOM 0 H GLY A 50 7.708 9.149 1.963 1.00 72.31 H new ATOM 0 HA2 GLY A 50 5.507 9.673 1.635 1.00 23.55 H new ATOM 0 HA3 GLY A 50 5.866 11.387 1.707 1.00 23.55 H new ATOM 255 N ALA A 51 6.868 9.664 -0.922 1.00 41.50 N ATOM 256 CA ALA A 51 6.838 9.585 -2.389 1.00 44.52 C ATOM 257 C ALA A 51 6.780 8.125 -2.851 1.00 0.33 C ATOM 258 O ALA A 51 7.595 7.303 -2.423 1.00 1.30 O ATOM 259 CB ALA A 51 8.059 10.286 -2.983 1.00 52.22 C ATOM 0 H ALA A 51 7.513 9.007 -0.484 1.00 41.50 H new ATOM 0 HA ALA A 51 5.940 10.091 -2.743 1.00 44.52 H new ATOM 0 HB1 ALA A 51 8.024 10.220 -4.070 1.00 52.22 H new ATOM 0 HB2 ALA A 51 8.058 11.334 -2.683 1.00 52.22 H new ATOM 0 HB3 ALA A 51 8.967 9.805 -2.620 1.00 52.22 H new ATOM 265 N GLU A 52 5.817 7.795 -3.717 1.00 61.52 N ATOM 266 CA GLU A 52 5.645 6.409 -4.168 1.00 11.23 C ATOM 267 C GLU A 52 6.878 5.916 -4.935 1.00 40.41 C ATOM 268 O GLU A 52 7.190 6.367 -6.039 1.00 71.44 O ATOM 269 CB GLU A 52 4.357 6.243 -4.992 1.00 74.42 C ATOM 270 CG GLU A 52 4.401 6.942 -6.327 1.00 51.24 C ATOM 271 CD GLU A 52 3.108 6.819 -7.122 1.00 31.14 C ATOM 272 OE1 GLU A 52 2.906 5.784 -7.788 1.00 35.44 O ATOM 273 OE2 GLU A 52 2.291 7.761 -7.095 1.00 2.22 O ATOM 0 H GLU A 52 5.152 8.458 -4.116 1.00 61.52 H new ATOM 0 HA GLU A 52 5.543 5.783 -3.282 1.00 11.23 H new ATOM 0 HB2 GLU A 52 4.173 5.181 -5.153 1.00 74.42 H new ATOM 0 HB3 GLU A 52 3.515 6.629 -4.417 1.00 74.42 H new ATOM 0 HG2 GLU A 52 4.621 7.998 -6.168 1.00 51.24 H new ATOM 0 HG3 GLU A 52 5.221 6.531 -6.916 1.00 51.24 H new ATOM 280 N ILE A 53 7.585 4.996 -4.309 1.00 75.23 N ATOM 281 CA ILE A 53 8.828 4.445 -4.846 1.00 4.22 C ATOM 282 C ILE A 53 8.570 3.218 -5.730 1.00 5.40 C ATOM 283 O ILE A 53 9.509 2.586 -6.227 1.00 54.43 O ATOM 284 CB ILE A 53 9.764 4.039 -3.684 1.00 44.12 C ATOM 285 CG1 ILE A 53 8.994 3.158 -2.682 1.00 43.24 C ATOM 286 CG2 ILE A 53 10.341 5.278 -3.000 1.00 11.24 C ATOM 287 CD1 ILE A 53 9.802 2.725 -1.481 1.00 24.42 C ATOM 0 H ILE A 53 7.317 4.603 -3.407 1.00 75.23 H new ATOM 0 HA ILE A 53 9.294 5.218 -5.458 1.00 4.22 H new ATOM 0 HB ILE A 53 10.600 3.463 -4.082 1.00 44.12 H new ATOM 0 HG12 ILE A 53 8.116 3.704 -2.336 1.00 43.24 H new ATOM 0 HG13 ILE A 53 8.633 2.270 -3.201 1.00 43.24 H new ATOM 0 HG21 ILE A 53 10.997 4.972 -2.185 1.00 11.24 H new ATOM 0 HG22 ILE A 53 10.910 5.862 -3.724 1.00 11.24 H new ATOM 0 HG23 ILE A 53 9.528 5.886 -2.602 1.00 11.24 H new ATOM 0 HD11 ILE A 53 9.183 2.109 -0.829 1.00 24.42 H new ATOM 0 HD12 ILE A 53 10.666 2.148 -1.812 1.00 24.42 H new ATOM 0 HD13 ILE A 53 10.141 3.605 -0.934 1.00 24.42 H new ATOM 299 N ALA A 54 7.295 2.901 -5.944 1.00 54.21 N ATOM 300 CA ALA A 54 6.915 1.663 -6.635 1.00 1.42 C ATOM 301 C ALA A 54 5.552 1.793 -7.331 1.00 21.30 C ATOM 302 O ALA A 54 4.731 2.629 -6.948 1.00 43.11 O ATOM 303 CB ALA A 54 6.884 0.508 -5.639 1.00 43.04 C ATOM 0 H ALA A 54 6.507 3.479 -5.652 1.00 54.21 H new ATOM 0 HA ALA A 54 7.661 1.467 -7.405 1.00 1.42 H new ATOM 0 HB1 ALA A 54 6.602 -0.410 -6.155 1.00 43.04 H new ATOM 0 HB2 ALA A 54 7.871 0.385 -5.194 1.00 43.04 H new ATOM 0 HB3 ALA A 54 6.157 0.722 -4.856 1.00 43.04 H new ATOM 309 N PRO A 55 5.299 0.979 -8.379 1.00 50.25 N ATOM 310 CA PRO A 55 3.994 0.945 -9.057 1.00 75.05 C ATOM 311 C PRO A 55 2.833 0.569 -8.122 1.00 64.32 C ATOM 312 O PRO A 55 2.925 -0.374 -7.322 1.00 42.24 O ATOM 313 CB PRO A 55 4.160 -0.112 -10.157 1.00 34.02 C ATOM 314 CG PRO A 55 5.406 -0.866 -9.814 1.00 3.34 C ATOM 315 CD PRO A 55 6.270 0.070 -9.013 1.00 74.33 C ATOM 0 HA PRO A 55 3.734 1.932 -9.439 1.00 75.05 H new ATOM 0 HB2 PRO A 55 3.298 -0.778 -10.193 1.00 34.02 H new ATOM 0 HB3 PRO A 55 4.243 0.355 -11.138 1.00 34.02 H new ATOM 0 HG2 PRO A 55 5.171 -1.762 -9.240 1.00 3.34 H new ATOM 0 HG3 PRO A 55 5.922 -1.192 -10.717 1.00 3.34 H new ATOM 0 HD2 PRO A 55 6.861 -0.466 -8.271 1.00 74.33 H new ATOM 0 HD3 PRO A 55 6.971 0.612 -9.648 1.00 74.33 H new ATOM 323 N SER A 56 1.740 1.309 -8.253 1.00 61.43 N ATOM 324 CA SER A 56 0.553 1.131 -7.414 1.00 51.45 C ATOM 325 C SER A 56 -0.404 0.078 -7.985 1.00 75.30 C ATOM 326 O SER A 56 -0.237 -0.386 -9.115 1.00 31.34 O ATOM 327 CB SER A 56 -0.180 2.468 -7.286 1.00 2.44 C ATOM 328 OG SER A 56 0.583 3.412 -6.552 1.00 12.30 O ATOM 0 H SER A 56 1.647 2.053 -8.945 1.00 61.43 H new ATOM 0 HA SER A 56 0.885 0.781 -6.437 1.00 51.45 H new ATOM 0 HB2 SER A 56 -0.393 2.864 -8.279 1.00 2.44 H new ATOM 0 HB3 SER A 56 -1.140 2.312 -6.793 1.00 2.44 H new ATOM 0 HG SER A 56 0.088 4.255 -6.490 1.00 12.30 H new ATOM 334 N ASP A 57 -1.414 -0.287 -7.198 1.00 74.14 N ATOM 335 CA ASP A 57 -2.417 -1.278 -7.614 1.00 12.24 C ATOM 336 C ASP A 57 -3.845 -0.795 -7.323 1.00 5.53 C ATOM 337 O ASP A 57 -4.053 0.164 -6.582 1.00 42.34 O ATOM 338 CB ASP A 57 -2.177 -2.612 -6.897 1.00 23.53 C ATOM 339 CG ASP A 57 -0.849 -3.252 -7.275 1.00 52.10 C ATOM 340 OD1 ASP A 57 -0.757 -3.855 -8.367 1.00 51.55 O ATOM 341 OD2 ASP A 57 0.114 -3.152 -6.489 1.00 1.30 O ATOM 0 H ASP A 57 -1.564 0.089 -6.262 1.00 74.14 H new ATOM 0 HA ASP A 57 -2.312 -1.414 -8.690 1.00 12.24 H new ATOM 0 HB2 ASP A 57 -2.204 -2.450 -5.819 1.00 23.53 H new ATOM 0 HB3 ASP A 57 -2.988 -3.300 -7.137 1.00 23.53 H new ATOM 346 N THR A 58 -4.826 -1.469 -7.918 1.00 24.25 N ATOM 347 CA THR A 58 -6.245 -1.182 -7.661 1.00 44.43 C ATOM 348 C THR A 58 -7.000 -2.470 -7.300 1.00 60.31 C ATOM 349 O THR A 58 -7.302 -3.293 -8.167 1.00 13.32 O ATOM 350 CB THR A 58 -6.931 -0.529 -8.889 1.00 64.15 C ATOM 351 OG1 THR A 58 -6.250 0.680 -9.264 1.00 54.01 O ATOM 352 CG2 THR A 58 -8.395 -0.212 -8.600 1.00 55.34 C ATOM 0 H THR A 58 -4.668 -2.223 -8.586 1.00 24.25 H new ATOM 0 HA THR A 58 -6.281 -0.483 -6.826 1.00 44.43 H new ATOM 0 HB THR A 58 -6.881 -1.244 -9.710 1.00 64.15 H new ATOM 0 HG1 THR A 58 -6.695 1.078 -10.041 1.00 54.01 H new ATOM 0 HG21 THR A 58 -8.849 0.245 -9.479 1.00 55.34 H new ATOM 0 HG22 THR A 58 -8.925 -1.132 -8.355 1.00 55.34 H new ATOM 0 HG23 THR A 58 -8.459 0.478 -7.759 1.00 55.34 H new ATOM 360 N LEU A 59 -7.296 -2.643 -6.019 1.00 50.05 N ATOM 361 CA LEU A 59 -8.010 -3.828 -5.537 1.00 34.32 C ATOM 362 C LEU A 59 -9.527 -3.687 -5.750 1.00 43.54 C ATOM 363 O LEU A 59 -10.199 -2.930 -5.048 1.00 43.00 O ATOM 364 CB LEU A 59 -7.695 -4.064 -4.053 1.00 62.11 C ATOM 365 CG LEU A 59 -6.207 -4.295 -3.731 1.00 14.41 C ATOM 366 CD1 LEU A 59 -5.996 -4.486 -2.230 1.00 64.01 C ATOM 367 CD2 LEU A 59 -5.655 -5.489 -4.513 1.00 73.42 C ATOM 0 H LEU A 59 -7.053 -1.976 -5.287 1.00 50.05 H new ATOM 0 HA LEU A 59 -7.671 -4.689 -6.113 1.00 34.32 H new ATOM 0 HB2 LEU A 59 -8.045 -3.204 -3.482 1.00 62.11 H new ATOM 0 HB3 LEU A 59 -8.264 -4.928 -3.710 1.00 62.11 H new ATOM 0 HG LEU A 59 -5.657 -3.406 -4.040 1.00 14.41 H new ATOM 0 HD11 LEU A 59 -4.937 -4.647 -2.029 1.00 64.01 H new ATOM 0 HD12 LEU A 59 -6.335 -3.596 -1.699 1.00 64.01 H new ATOM 0 HD13 LEU A 59 -6.566 -5.351 -1.890 1.00 64.01 H new ATOM 0 HD21 LEU A 59 -4.603 -5.630 -4.267 1.00 73.42 H new ATOM 0 HD22 LEU A 59 -6.213 -6.387 -4.248 1.00 73.42 H new ATOM 0 HD23 LEU A 59 -5.756 -5.302 -5.582 1.00 73.42 H new ATOM 379 N THR A 60 -10.052 -4.406 -6.741 1.00 44.24 N ATOM 380 CA THR A 60 -11.494 -4.381 -7.044 1.00 53.41 C ATOM 381 C THR A 60 -12.260 -5.475 -6.279 1.00 71.02 C ATOM 382 O THR A 60 -13.475 -5.626 -6.430 1.00 2.10 O ATOM 383 CB THR A 60 -11.747 -4.545 -8.565 1.00 0.44 C ATOM 384 OG1 THR A 60 -13.143 -4.380 -8.867 1.00 13.34 O ATOM 385 CG2 THR A 60 -11.279 -5.909 -9.065 1.00 32.24 C ATOM 0 H THR A 60 -9.506 -5.015 -7.351 1.00 44.24 H new ATOM 0 HA THR A 60 -11.865 -3.409 -6.719 1.00 53.41 H new ATOM 0 HB THR A 60 -11.171 -3.772 -9.074 1.00 0.44 H new ATOM 0 HG1 THR A 60 -13.682 -4.794 -8.161 1.00 13.34 H new ATOM 0 HG21 THR A 60 -11.471 -5.990 -10.135 1.00 32.24 H new ATOM 0 HG22 THR A 60 -10.210 -6.018 -8.879 1.00 32.24 H new ATOM 0 HG23 THR A 60 -11.820 -6.695 -8.538 1.00 32.24 H new ATOM 393 N ASP A 61 -11.539 -6.226 -5.453 1.00 4.43 N ATOM 394 CA ASP A 61 -12.125 -7.314 -4.664 1.00 14.24 C ATOM 395 C ASP A 61 -12.858 -6.764 -3.432 1.00 51.13 C ATOM 396 O ASP A 61 -12.394 -5.806 -2.817 1.00 1.34 O ATOM 397 CB ASP A 61 -11.017 -8.265 -4.202 1.00 25.53 C ATOM 398 CG ASP A 61 -11.567 -9.600 -3.735 1.00 21.12 C ATOM 399 OD1 ASP A 61 -11.780 -10.484 -4.585 1.00 25.03 O ATOM 400 OD2 ASP A 61 -11.800 -9.768 -2.520 1.00 45.43 O ATOM 0 H ASP A 61 -10.537 -6.102 -5.309 1.00 4.43 H new ATOM 0 HA ASP A 61 -12.841 -7.845 -5.291 1.00 14.24 H new ATOM 0 HB2 ASP A 61 -10.316 -8.429 -5.021 1.00 25.53 H new ATOM 0 HB3 ASP A 61 -10.457 -7.801 -3.391 1.00 25.53 H new ATOM 405 N TYR A 62 -13.985 -7.379 -3.060 1.00 41.55 N ATOM 406 CA TYR A 62 -14.725 -6.952 -1.865 1.00 2.13 C ATOM 407 C TYR A 62 -13.818 -6.955 -0.626 1.00 43.51 C ATOM 408 O TYR A 62 -13.926 -6.087 0.239 1.00 42.20 O ATOM 409 CB TYR A 62 -15.949 -7.842 -1.612 1.00 14.41 C ATOM 410 CG TYR A 62 -16.661 -7.496 -0.313 1.00 43.14 C ATOM 411 CD1 TYR A 62 -17.487 -6.378 -0.221 1.00 35.21 C ATOM 412 CD2 TYR A 62 -16.482 -8.272 0.828 1.00 41.23 C ATOM 413 CE1 TYR A 62 -18.110 -6.048 0.968 1.00 62.24 C ATOM 414 CE2 TYR A 62 -17.107 -7.950 2.016 1.00 35.30 C ATOM 415 CZ TYR A 62 -17.917 -6.838 2.083 1.00 11.43 C ATOM 416 OH TYR A 62 -18.530 -6.512 3.275 1.00 3.13 O ATOM 0 H TYR A 62 -14.402 -8.164 -3.560 1.00 41.55 H new ATOM 0 HA TYR A 62 -15.071 -5.935 -2.050 1.00 2.13 H new ATOM 0 HB2 TYR A 62 -16.647 -7.740 -2.443 1.00 14.41 H new ATOM 0 HB3 TYR A 62 -15.636 -8.886 -1.584 1.00 14.41 H new ATOM 0 HD1 TYR A 62 -17.643 -5.759 -1.092 1.00 35.21 H new ATOM 0 HD2 TYR A 62 -15.843 -9.141 0.783 1.00 41.23 H new ATOM 0 HE1 TYR A 62 -18.745 -5.176 1.024 1.00 62.24 H new ATOM 0 HE2 TYR A 62 -16.961 -8.568 2.890 1.00 35.30 H new ATOM 0 HH TYR A 62 -18.289 -7.172 3.958 1.00 3.13 H new ATOM 426 N HIS A 63 -12.937 -7.944 -0.532 1.00 70.44 N ATOM 427 CA HIS A 63 -11.916 -7.957 0.512 1.00 41.31 C ATOM 428 C HIS A 63 -10.596 -7.416 -0.024 1.00 14.44 C ATOM 429 O HIS A 63 -9.761 -8.166 -0.531 1.00 3.31 O ATOM 430 CB HIS A 63 -11.717 -9.365 1.087 1.00 75.30 C ATOM 431 CG HIS A 63 -12.785 -9.763 2.049 1.00 1.21 C ATOM 432 ND1 HIS A 63 -13.358 -11.015 2.078 1.00 11.44 N ATOM 433 CD2 HIS A 63 -13.376 -9.060 3.042 1.00 4.11 C ATOM 434 CE1 HIS A 63 -14.253 -11.066 3.039 1.00 54.44 C ATOM 435 NE2 HIS A 63 -14.283 -9.895 3.641 1.00 74.31 N ATOM 0 H HIS A 63 -12.908 -8.745 -1.163 1.00 70.44 H new ATOM 0 HA HIS A 63 -12.262 -7.311 1.319 1.00 41.31 H new ATOM 0 HB2 HIS A 63 -11.688 -10.084 0.268 1.00 75.30 H new ATOM 0 HB3 HIS A 63 -10.750 -9.413 1.588 1.00 75.30 H new ATOM 0 HD2 HIS A 63 -13.172 -8.034 3.312 1.00 4.11 H new ATOM 0 HE1 HIS A 63 -14.860 -11.922 3.292 1.00 54.44 H new ATOM 0 HE2 HIS A 63 -14.885 -9.649 4.427 1.00 74.31 H new ATOM 444 N TYR A 64 -10.417 -6.104 0.063 1.00 12.20 N ATOM 445 CA TYR A 64 -9.184 -5.488 -0.402 1.00 23.31 C ATOM 446 C TYR A 64 -8.013 -5.895 0.507 1.00 15.25 C ATOM 447 O TYR A 64 -7.715 -5.252 1.510 1.00 13.43 O ATOM 448 CB TYR A 64 -9.324 -3.956 -0.516 1.00 21.12 C ATOM 449 CG TYR A 64 -9.546 -3.207 0.795 1.00 74.12 C ATOM 450 CD1 TYR A 64 -10.800 -3.159 1.393 1.00 52.54 C ATOM 451 CD2 TYR A 64 -8.501 -2.528 1.419 1.00 51.44 C ATOM 452 CE1 TYR A 64 -11.005 -2.461 2.570 1.00 54.23 C ATOM 453 CE2 TYR A 64 -8.703 -1.829 2.593 1.00 22.54 C ATOM 454 CZ TYR A 64 -9.954 -1.801 3.165 1.00 11.11 C ATOM 455 OH TYR A 64 -10.158 -1.102 4.334 1.00 72.41 O ATOM 0 H TYR A 64 -11.102 -5.453 0.447 1.00 12.20 H new ATOM 0 HA TYR A 64 -8.972 -5.854 -1.407 1.00 23.31 H new ATOM 0 HB2 TYR A 64 -8.424 -3.563 -0.989 1.00 21.12 H new ATOM 0 HB3 TYR A 64 -10.157 -3.735 -1.183 1.00 21.12 H new ATOM 0 HD1 TYR A 64 -11.628 -3.675 0.931 1.00 52.54 H new ATOM 0 HD2 TYR A 64 -7.516 -2.549 0.977 1.00 51.44 H new ATOM 0 HE1 TYR A 64 -11.986 -2.434 3.020 1.00 54.23 H new ATOM 0 HE2 TYR A 64 -7.882 -1.306 3.060 1.00 22.54 H new ATOM 0 HH TYR A 64 -9.315 -0.695 4.623 1.00 72.41 H new ATOM 465 N VAL A 65 -7.396 -7.017 0.174 1.00 33.13 N ATOM 466 CA VAL A 65 -6.264 -7.535 0.933 1.00 53.21 C ATOM 467 C VAL A 65 -4.960 -7.302 0.160 1.00 40.33 C ATOM 468 O VAL A 65 -4.722 -7.915 -0.880 1.00 32.02 O ATOM 469 CB VAL A 65 -6.451 -9.044 1.229 1.00 24.44 C ATOM 470 CG1 VAL A 65 -5.279 -9.595 2.036 1.00 3.43 C ATOM 471 CG2 VAL A 65 -7.781 -9.296 1.956 1.00 70.45 C ATOM 0 H VAL A 65 -7.662 -7.593 -0.625 1.00 33.13 H new ATOM 0 HA VAL A 65 -6.211 -7.003 1.883 1.00 53.21 H new ATOM 0 HB VAL A 65 -6.478 -9.572 0.276 1.00 24.44 H new ATOM 0 HG11 VAL A 65 -5.437 -10.656 2.229 1.00 3.43 H new ATOM 0 HG12 VAL A 65 -4.355 -9.462 1.473 1.00 3.43 H new ATOM 0 HG13 VAL A 65 -5.206 -9.061 2.983 1.00 3.43 H new ATOM 0 HG21 VAL A 65 -7.891 -10.362 2.154 1.00 70.45 H new ATOM 0 HG22 VAL A 65 -7.789 -8.749 2.899 1.00 70.45 H new ATOM 0 HG23 VAL A 65 -8.607 -8.955 1.332 1.00 70.45 H new ATOM 481 N SER A 66 -4.133 -6.395 0.668 1.00 41.43 N ATOM 482 CA SER A 66 -2.903 -5.990 -0.022 1.00 3.22 C ATOM 483 C SER A 66 -1.663 -6.684 0.554 1.00 43.11 C ATOM 484 O SER A 66 -1.708 -7.291 1.627 1.00 14.42 O ATOM 485 CB SER A 66 -2.736 -4.468 0.066 1.00 42.23 C ATOM 486 OG SER A 66 -2.706 -4.033 1.417 1.00 32.34 O ATOM 0 H SER A 66 -4.289 -5.922 1.558 1.00 41.43 H new ATOM 0 HA SER A 66 -2.995 -6.294 -1.065 1.00 3.22 H new ATOM 0 HB2 SER A 66 -1.815 -4.171 -0.435 1.00 42.23 H new ATOM 0 HB3 SER A 66 -3.557 -3.978 -0.459 1.00 42.23 H new ATOM 0 HG SER A 66 -3.613 -4.051 1.787 1.00 32.34 H new ATOM 492 N THR A 67 -0.553 -6.590 -0.177 1.00 25.13 N ATOM 493 CA THR A 67 0.724 -7.187 0.241 1.00 34.11 C ATOM 494 C THR A 67 1.903 -6.253 -0.068 1.00 4.14 C ATOM 495 O THR A 67 1.921 -5.586 -1.106 1.00 23.30 O ATOM 496 CB THR A 67 0.984 -8.540 -0.472 1.00 1.44 C ATOM 497 OG1 THR A 67 0.955 -8.359 -1.895 1.00 2.43 O ATOM 498 CG2 THR A 67 -0.043 -9.594 -0.074 1.00 2.52 C ATOM 0 H THR A 67 -0.509 -6.102 -1.071 1.00 25.13 H new ATOM 0 HA THR A 67 0.648 -7.349 1.316 1.00 34.11 H new ATOM 0 HB THR A 67 1.968 -8.891 -0.162 1.00 1.44 H new ATOM 0 HG1 THR A 67 1.122 -9.217 -2.337 1.00 2.43 H new ATOM 0 HG21 THR A 67 0.173 -10.527 -0.594 1.00 2.52 H new ATOM 0 HG22 THR A 67 0.004 -9.759 1.002 1.00 2.52 H new ATOM 0 HG23 THR A 67 -1.041 -9.250 -0.345 1.00 2.52 H new ATOM 506 N PRO A 68 2.910 -6.182 0.829 1.00 54.31 N ATOM 507 CA PRO A 68 4.129 -5.386 0.584 1.00 75.13 C ATOM 508 C PRO A 68 4.971 -5.947 -0.578 1.00 22.12 C ATOM 509 O PRO A 68 4.897 -7.139 -0.896 1.00 51.34 O ATOM 510 CB PRO A 68 4.894 -5.481 1.914 1.00 71.41 C ATOM 511 CG PRO A 68 4.384 -6.727 2.563 1.00 61.22 C ATOM 512 CD PRO A 68 2.942 -6.850 2.147 1.00 53.33 C ATOM 0 HA PRO A 68 3.897 -4.362 0.290 1.00 75.13 H new ATOM 0 HB2 PRO A 68 5.970 -5.534 1.748 1.00 71.41 H new ATOM 0 HB3 PRO A 68 4.711 -4.607 2.539 1.00 71.41 H new ATOM 0 HG2 PRO A 68 4.958 -7.597 2.243 1.00 61.22 H new ATOM 0 HG3 PRO A 68 4.474 -6.667 3.648 1.00 61.22 H new ATOM 0 HD2 PRO A 68 2.631 -7.892 2.077 1.00 53.33 H new ATOM 0 HD3 PRO A 68 2.275 -6.365 2.860 1.00 53.33 H new ATOM 520 N LYS A 69 5.775 -5.088 -1.208 1.00 74.24 N ATOM 521 CA LYS A 69 6.571 -5.481 -2.381 1.00 13.40 C ATOM 522 C LYS A 69 8.079 -5.392 -2.109 1.00 74.24 C ATOM 523 O LYS A 69 8.539 -4.555 -1.330 1.00 72.12 O ATOM 524 CB LYS A 69 6.218 -4.597 -3.587 1.00 64.15 C ATOM 525 CG LYS A 69 4.775 -4.739 -4.064 1.00 2.34 C ATOM 526 CD LYS A 69 4.498 -3.874 -5.293 1.00 73.42 C ATOM 527 CE LYS A 69 3.080 -4.067 -5.813 1.00 55.12 C ATOM 528 NZ LYS A 69 2.791 -3.217 -7.001 1.00 32.45 N ATOM 0 H LYS A 69 5.895 -4.114 -0.928 1.00 74.24 H new ATOM 0 HA LYS A 69 6.327 -6.520 -2.600 1.00 13.40 H new ATOM 0 HB2 LYS A 69 6.402 -3.555 -3.326 1.00 64.15 H new ATOM 0 HB3 LYS A 69 6.887 -4.842 -4.412 1.00 64.15 H new ATOM 0 HG2 LYS A 69 4.571 -5.783 -4.301 1.00 2.34 H new ATOM 0 HG3 LYS A 69 4.096 -4.456 -3.259 1.00 2.34 H new ATOM 0 HD2 LYS A 69 4.653 -2.825 -5.041 1.00 73.42 H new ATOM 0 HD3 LYS A 69 5.210 -4.122 -6.080 1.00 73.42 H new ATOM 0 HE2 LYS A 69 2.931 -5.115 -6.074 1.00 55.12 H new ATOM 0 HE3 LYS A 69 2.370 -3.832 -5.020 1.00 55.12 H new ATOM 0 HZ1 LYS A 69 1.764 -3.186 -7.164 1.00 32.45 H new ATOM 0 HZ2 LYS A 69 3.145 -2.254 -6.833 1.00 32.45 H new ATOM 0 HZ3 LYS A 69 3.262 -3.618 -7.837 1.00 32.45 H new ATOM 542 N ASP A 70 8.842 -6.260 -2.770 1.00 1.34 N ATOM 543 CA ASP A 70 10.302 -6.248 -2.665 1.00 53.10 C ATOM 544 C ASP A 70 10.890 -5.103 -3.505 1.00 0.44 C ATOM 545 O ASP A 70 11.226 -5.280 -4.680 1.00 65.53 O ATOM 546 CB ASP A 70 10.880 -7.598 -3.116 1.00 54.30 C ATOM 547 CG ASP A 70 12.370 -7.727 -2.830 1.00 23.04 C ATOM 548 OD1 ASP A 70 12.728 -8.185 -1.726 1.00 35.42 O ATOM 549 OD2 ASP A 70 13.191 -7.377 -3.705 1.00 5.32 O ATOM 0 H ASP A 70 8.473 -6.984 -3.387 1.00 1.34 H new ATOM 0 HA ASP A 70 10.575 -6.086 -1.622 1.00 53.10 H new ATOM 0 HB2 ASP A 70 10.347 -8.403 -2.611 1.00 54.30 H new ATOM 0 HB3 ASP A 70 10.708 -7.723 -4.185 1.00 54.30 H new ATOM 554 N ILE A 71 10.964 -3.920 -2.909 1.00 45.53 N ATOM 555 CA ILE A 71 11.513 -2.740 -3.584 1.00 24.24 C ATOM 556 C ILE A 71 13.036 -2.632 -3.374 1.00 32.34 C ATOM 557 O ILE A 71 13.512 -2.609 -2.237 1.00 10.02 O ATOM 558 CB ILE A 71 10.822 -1.452 -3.072 1.00 44.51 C ATOM 559 CG1 ILE A 71 9.296 -1.589 -3.213 1.00 65.50 C ATOM 560 CG2 ILE A 71 11.328 -0.221 -3.831 1.00 14.44 C ATOM 561 CD1 ILE A 71 8.516 -0.427 -2.642 1.00 3.22 C ATOM 0 H ILE A 71 10.650 -3.747 -1.954 1.00 45.53 H new ATOM 0 HA ILE A 71 11.320 -2.851 -4.651 1.00 24.24 H new ATOM 0 HB ILE A 71 11.069 -1.317 -2.019 1.00 44.51 H new ATOM 0 HG12 ILE A 71 9.048 -1.695 -4.269 1.00 65.50 H new ATOM 0 HG13 ILE A 71 8.977 -2.506 -2.717 1.00 65.50 H new ATOM 0 HG21 ILE A 71 10.828 0.671 -3.453 1.00 14.44 H new ATOM 0 HG22 ILE A 71 12.404 -0.122 -3.687 1.00 14.44 H new ATOM 0 HG23 ILE A 71 11.113 -0.335 -4.893 1.00 14.44 H new ATOM 0 HD11 ILE A 71 7.449 -0.601 -2.782 1.00 3.22 H new ATOM 0 HD12 ILE A 71 8.732 -0.332 -1.578 1.00 3.22 H new ATOM 0 HD13 ILE A 71 8.804 0.491 -3.154 1.00 3.22 H new ATOM 573 N PRO A 72 13.824 -2.554 -4.471 1.00 65.15 N ATOM 574 CA PRO A 72 15.298 -2.515 -4.393 1.00 32.03 C ATOM 575 C PRO A 72 15.829 -1.322 -3.577 1.00 31.22 C ATOM 576 O PRO A 72 15.787 -0.173 -4.024 1.00 52.40 O ATOM 577 CB PRO A 72 15.742 -2.412 -5.867 1.00 35.40 C ATOM 578 CG PRO A 72 14.533 -1.927 -6.601 1.00 73.53 C ATOM 579 CD PRO A 72 13.351 -2.500 -5.866 1.00 21.22 C ATOM 0 HA PRO A 72 15.691 -3.392 -3.879 1.00 32.03 H new ATOM 0 HB2 PRO A 72 16.577 -1.720 -5.981 1.00 35.40 H new ATOM 0 HB3 PRO A 72 16.074 -3.378 -6.248 1.00 35.40 H new ATOM 0 HG2 PRO A 72 14.495 -0.838 -6.615 1.00 73.53 H new ATOM 0 HG3 PRO A 72 14.546 -2.259 -7.639 1.00 73.53 H new ATOM 0 HD2 PRO A 72 12.467 -1.870 -5.969 1.00 21.22 H new ATOM 0 HD3 PRO A 72 13.083 -3.488 -6.240 1.00 21.22 H new ATOM 587 N GLY A 73 16.322 -1.607 -2.372 1.00 50.40 N ATOM 588 CA GLY A 73 16.855 -0.560 -1.509 1.00 60.43 C ATOM 589 C GLY A 73 15.820 0.016 -0.550 1.00 4.24 C ATOM 590 O GLY A 73 15.999 1.115 -0.024 1.00 32.34 O ATOM 0 H GLY A 73 16.362 -2.546 -1.976 1.00 50.40 H new ATOM 0 HA2 GLY A 73 17.689 -0.962 -0.934 1.00 60.43 H new ATOM 0 HA3 GLY A 73 17.253 0.244 -2.128 1.00 60.43 H new ATOM 594 N TYR A 74 14.725 -0.714 -0.333 1.00 63.43 N ATOM 595 CA TYR A 74 13.684 -0.293 0.615 1.00 31.33 C ATOM 596 C TYR A 74 13.137 -1.463 1.450 1.00 31.35 C ATOM 597 O TYR A 74 12.970 -2.579 0.960 1.00 40.33 O ATOM 598 CB TYR A 74 12.539 0.405 -0.124 1.00 42.32 C ATOM 599 CG TYR A 74 12.883 1.816 -0.542 1.00 35.52 C ATOM 600 CD1 TYR A 74 12.697 2.874 0.335 1.00 24.10 C ATOM 601 CD2 TYR A 74 13.401 2.090 -1.800 1.00 40.42 C ATOM 602 CE1 TYR A 74 13.013 4.164 -0.026 1.00 34.41 C ATOM 603 CE2 TYR A 74 13.720 3.380 -2.172 1.00 5.14 C ATOM 604 CZ TYR A 74 13.526 4.417 -1.280 1.00 42.31 C ATOM 605 OH TYR A 74 13.842 5.708 -1.645 1.00 31.14 O ATOM 0 H TYR A 74 14.533 -1.601 -0.799 1.00 63.43 H new ATOM 0 HA TYR A 74 14.152 0.407 1.307 1.00 31.33 H new ATOM 0 HB2 TYR A 74 12.276 -0.176 -1.008 1.00 42.32 H new ATOM 0 HB3 TYR A 74 11.658 0.426 0.518 1.00 42.32 H new ATOM 0 HD1 TYR A 74 12.297 2.682 1.320 1.00 24.10 H new ATOM 0 HD2 TYR A 74 13.557 1.281 -2.499 1.00 40.42 H new ATOM 0 HE1 TYR A 74 12.860 4.975 0.671 1.00 34.41 H new ATOM 0 HE2 TYR A 74 14.119 3.578 -3.156 1.00 5.14 H new ATOM 0 HH TYR A 74 14.193 5.713 -2.560 1.00 31.14 H new ATOM 615 N LYS A 75 12.870 -1.187 2.725 1.00 34.34 N ATOM 616 CA LYS A 75 12.318 -2.188 3.651 1.00 71.01 C ATOM 617 C LYS A 75 10.970 -1.721 4.214 1.00 74.31 C ATOM 618 O LYS A 75 10.783 -0.540 4.464 1.00 74.11 O ATOM 619 CB LYS A 75 13.294 -2.438 4.809 1.00 34.42 C ATOM 620 CG LYS A 75 12.883 -3.598 5.718 1.00 44.21 C ATOM 621 CD LYS A 75 13.960 -3.948 6.747 1.00 13.22 C ATOM 622 CE LYS A 75 14.227 -2.809 7.727 1.00 2.31 C ATOM 623 NZ LYS A 75 15.225 -3.198 8.762 1.00 42.43 N ATOM 0 H LYS A 75 13.027 -0.272 3.148 1.00 34.34 H new ATOM 0 HA LYS A 75 12.169 -3.114 3.096 1.00 71.01 H new ATOM 0 HB2 LYS A 75 14.284 -2.641 4.401 1.00 34.42 H new ATOM 0 HB3 LYS A 75 13.375 -1.530 5.407 1.00 34.42 H new ATOM 0 HG2 LYS A 75 11.960 -3.339 6.237 1.00 44.21 H new ATOM 0 HG3 LYS A 75 12.670 -4.475 5.108 1.00 44.21 H new ATOM 0 HD2 LYS A 75 13.653 -4.835 7.301 1.00 13.22 H new ATOM 0 HD3 LYS A 75 14.885 -4.200 6.228 1.00 13.22 H new ATOM 0 HE2 LYS A 75 14.588 -1.937 7.182 1.00 2.31 H new ATOM 0 HE3 LYS A 75 13.294 -2.519 8.211 1.00 2.31 H new ATOM 0 HZ1 LYS A 75 15.382 -2.400 9.410 1.00 42.43 H new ATOM 0 HZ2 LYS A 75 14.869 -4.015 9.298 1.00 42.43 H new ATOM 0 HZ3 LYS A 75 16.122 -3.451 8.301 1.00 42.43 H new ATOM 637 N LEU A 76 10.036 -2.644 4.426 1.00 60.12 N ATOM 638 CA LEU A 76 8.714 -2.276 4.944 1.00 1.31 C ATOM 639 C LEU A 76 8.817 -1.648 6.346 1.00 63.54 C ATOM 640 O LEU A 76 9.213 -2.308 7.308 1.00 75.14 O ATOM 641 CB LEU A 76 7.791 -3.498 4.979 1.00 63.04 C ATOM 642 CG LEU A 76 6.332 -3.199 5.357 1.00 42.34 C ATOM 643 CD1 LEU A 76 5.692 -2.245 4.347 1.00 32.34 C ATOM 644 CD2 LEU A 76 5.540 -4.497 5.463 1.00 60.24 C ATOM 0 H LEU A 76 10.163 -3.641 4.251 1.00 60.12 H new ATOM 0 HA LEU A 76 8.289 -1.532 4.270 1.00 1.31 H new ATOM 0 HB2 LEU A 76 7.806 -3.974 3.999 1.00 63.04 H new ATOM 0 HB3 LEU A 76 8.194 -4.219 5.690 1.00 63.04 H new ATOM 0 HG LEU A 76 6.319 -2.708 6.330 1.00 42.34 H new ATOM 0 HD11 LEU A 76 4.660 -2.048 4.636 1.00 32.34 H new ATOM 0 HD12 LEU A 76 6.248 -1.308 4.329 1.00 32.34 H new ATOM 0 HD13 LEU A 76 5.711 -2.698 3.356 1.00 32.34 H new ATOM 0 HD21 LEU A 76 4.508 -4.272 5.731 1.00 60.24 H new ATOM 0 HD22 LEU A 76 5.561 -5.015 4.504 1.00 60.24 H new ATOM 0 HD23 LEU A 76 5.984 -5.133 6.229 1.00 60.24 H new ATOM 656 N ARG A 77 8.475 -0.365 6.445 1.00 32.13 N ATOM 657 CA ARG A 77 8.524 0.365 7.719 1.00 72.15 C ATOM 658 C ARG A 77 7.297 0.042 8.588 1.00 62.20 C ATOM 659 O ARG A 77 7.414 -0.193 9.792 1.00 32.22 O ATOM 660 CB ARG A 77 8.605 1.875 7.440 1.00 20.13 C ATOM 661 CG ARG A 77 8.844 2.745 8.679 1.00 72.32 C ATOM 662 CD ARG A 77 7.626 3.591 9.048 1.00 11.43 C ATOM 663 NE ARG A 77 7.990 4.720 9.907 1.00 12.13 N ATOM 664 CZ ARG A 77 7.222 5.758 10.127 1.00 63.34 C ATOM 665 NH1 ARG A 77 6.003 5.778 9.702 1.00 1.24 N ATOM 666 NH2 ARG A 77 7.657 6.754 10.824 1.00 11.32 N ATOM 0 H ARG A 77 8.158 0.197 5.655 1.00 32.13 H new ATOM 0 HA ARG A 77 9.411 0.052 8.270 1.00 72.15 H new ATOM 0 HB2 ARG A 77 9.408 2.056 6.726 1.00 20.13 H new ATOM 0 HB3 ARG A 77 7.677 2.193 6.964 1.00 20.13 H new ATOM 0 HG2 ARG A 77 9.106 2.106 9.522 1.00 72.32 H new ATOM 0 HG3 ARG A 77 9.696 3.401 8.499 1.00 72.32 H new ATOM 0 HD2 ARG A 77 7.153 3.963 8.139 1.00 11.43 H new ATOM 0 HD3 ARG A 77 6.891 2.968 9.558 1.00 11.43 H new ATOM 0 HE ARG A 77 8.902 4.696 10.364 1.00 12.13 H new ATOM 0 HH11 ARG A 77 5.629 4.980 9.189 1.00 1.24 H new ATOM 0 HH12 ARG A 77 5.414 6.592 9.879 1.00 1.24 H new ATOM 0 HH21 ARG A 77 8.603 6.735 11.206 1.00 11.32 H new ATOM 0 HH22 ARG A 77 7.055 7.560 10.993 1.00 11.32 H new ATOM 680 N GLU A 78 6.123 0.051 7.964 1.00 20.21 N ATOM 681 CA GLU A 78 4.867 -0.292 8.649 1.00 75.55 C ATOM 682 C GLU A 78 3.798 -0.782 7.659 1.00 45.11 C ATOM 683 O GLU A 78 3.816 -0.421 6.479 1.00 14.55 O ATOM 684 CB GLU A 78 4.319 0.926 9.412 1.00 53.43 C ATOM 685 CG GLU A 78 3.869 2.070 8.502 1.00 41.11 C ATOM 686 CD GLU A 78 3.247 3.230 9.265 1.00 32.35 C ATOM 687 OE1 GLU A 78 3.998 4.124 9.707 1.00 62.31 O ATOM 688 OE2 GLU A 78 2.006 3.260 9.421 1.00 53.52 O ATOM 0 H GLU A 78 6.008 0.293 6.980 1.00 20.21 H new ATOM 0 HA GLU A 78 5.093 -1.097 9.348 1.00 75.55 H new ATOM 0 HB2 GLU A 78 3.476 0.610 10.027 1.00 53.43 H new ATOM 0 HB3 GLU A 78 5.088 1.295 10.091 1.00 53.43 H new ATOM 0 HG2 GLU A 78 4.726 2.434 7.935 1.00 41.11 H new ATOM 0 HG3 GLU A 78 3.147 1.689 7.780 1.00 41.11 H new ATOM 695 N ILE A 79 2.873 -1.606 8.149 1.00 35.00 N ATOM 696 CA ILE A 79 1.689 -1.990 7.375 1.00 71.42 C ATOM 697 C ILE A 79 0.503 -1.081 7.738 1.00 3.52 C ATOM 698 O ILE A 79 0.052 -1.074 8.884 1.00 73.33 O ATOM 699 CB ILE A 79 1.306 -3.473 7.610 1.00 24.33 C ATOM 700 CG1 ILE A 79 2.426 -4.386 7.090 1.00 21.35 C ATOM 701 CG2 ILE A 79 -0.024 -3.810 6.931 1.00 12.42 C ATOM 702 CD1 ILE A 79 2.171 -5.862 7.305 1.00 32.21 C ATOM 0 H ILE A 79 2.919 -2.022 9.079 1.00 35.00 H new ATOM 0 HA ILE A 79 1.932 -1.870 6.319 1.00 71.42 H new ATOM 0 HB ILE A 79 1.183 -3.636 8.681 1.00 24.33 H new ATOM 0 HG12 ILE A 79 2.563 -4.204 6.024 1.00 21.35 H new ATOM 0 HG13 ILE A 79 3.360 -4.114 7.583 1.00 21.35 H new ATOM 0 HG21 ILE A 79 -0.270 -4.857 7.111 1.00 12.42 H new ATOM 0 HG22 ILE A 79 -0.812 -3.177 7.339 1.00 12.42 H new ATOM 0 HG23 ILE A 79 0.061 -3.637 5.858 1.00 12.42 H new ATOM 0 HD11 ILE A 79 3.008 -6.437 6.910 1.00 32.21 H new ATOM 0 HD12 ILE A 79 2.065 -6.061 8.371 1.00 32.21 H new ATOM 0 HD13 ILE A 79 1.256 -6.152 6.789 1.00 32.21 H new ATOM 714 N PRO A 80 -0.002 -0.288 6.768 1.00 34.21 N ATOM 715 CA PRO A 80 -1.082 0.690 7.003 1.00 14.20 C ATOM 716 C PRO A 80 -2.283 0.117 7.777 1.00 41.13 C ATOM 717 O PRO A 80 -2.759 -0.986 7.499 1.00 1.25 O ATOM 718 CB PRO A 80 -1.507 1.119 5.584 1.00 54.35 C ATOM 719 CG PRO A 80 -0.803 0.184 4.648 1.00 64.33 C ATOM 720 CD PRO A 80 0.435 -0.272 5.367 1.00 12.20 C ATOM 0 HA PRO A 80 -0.731 1.511 7.628 1.00 14.20 H new ATOM 0 HB2 PRO A 80 -2.588 1.053 5.463 1.00 54.35 H new ATOM 0 HB3 PRO A 80 -1.227 2.154 5.388 1.00 54.35 H new ATOM 0 HG2 PRO A 80 -1.439 -0.663 4.392 1.00 64.33 H new ATOM 0 HG3 PRO A 80 -0.549 0.686 3.714 1.00 64.33 H new ATOM 0 HD2 PRO A 80 0.760 -1.257 5.032 1.00 12.20 H new ATOM 0 HD3 PRO A 80 1.271 0.410 5.210 1.00 12.20 H new ATOM 728 N HIS A 81 -2.787 0.900 8.732 1.00 54.51 N ATOM 729 CA HIS A 81 -3.922 0.497 9.584 1.00 2.41 C ATOM 730 C HIS A 81 -5.193 0.147 8.777 1.00 4.13 C ATOM 731 O HIS A 81 -6.178 -0.333 9.339 1.00 61.21 O ATOM 732 CB HIS A 81 -4.240 1.620 10.583 1.00 11.10 C ATOM 733 CG HIS A 81 -4.783 2.868 9.945 1.00 44.33 C ATOM 734 ND1 HIS A 81 -5.896 3.534 10.414 1.00 11.32 N ATOM 735 CD2 HIS A 81 -4.351 3.578 8.876 1.00 44.04 C ATOM 736 CE1 HIS A 81 -6.124 4.591 9.662 1.00 61.33 C ATOM 737 NE2 HIS A 81 -5.202 4.642 8.724 1.00 25.35 N ATOM 0 H HIS A 81 -2.425 1.830 8.941 1.00 54.51 H new ATOM 0 HA HIS A 81 -3.619 -0.410 10.108 1.00 2.41 H new ATOM 0 HB2 HIS A 81 -4.963 1.252 11.310 1.00 11.10 H new ATOM 0 HB3 HIS A 81 -3.333 1.870 11.134 1.00 11.10 H new ATOM 0 HD2 HIS A 81 -3.495 3.349 8.258 1.00 44.04 H new ATOM 0 HE1 HIS A 81 -6.931 5.297 9.793 1.00 61.33 H new ATOM 0 HE2 HIS A 81 -5.132 5.358 8.001 1.00 25.35 H new ATOM 746 N ASN A 82 -5.166 0.412 7.474 1.00 44.12 N ATOM 747 CA ASN A 82 -6.298 0.129 6.583 1.00 1.33 C ATOM 748 C ASN A 82 -5.866 -0.764 5.406 1.00 13.44 C ATOM 749 O ASN A 82 -6.475 -0.735 4.341 1.00 72.30 O ATOM 750 CB ASN A 82 -6.877 1.451 6.059 1.00 51.35 C ATOM 751 CG ASN A 82 -5.856 2.273 5.289 1.00 63.32 C ATOM 752 OD1 ASN A 82 -4.660 2.218 5.560 1.00 10.33 O ATOM 753 ND2 ASN A 82 -6.318 3.049 4.334 1.00 11.31 N ATOM 0 H ASN A 82 -4.363 0.828 7.002 1.00 44.12 H new ATOM 0 HA ASN A 82 -7.061 -0.407 7.148 1.00 1.33 H new ATOM 0 HB2 ASN A 82 -7.729 1.239 5.413 1.00 51.35 H new ATOM 0 HB3 ASN A 82 -7.251 2.037 6.898 1.00 51.35 H new ATOM 0 HD21 ASN A 82 -5.677 3.629 3.793 1.00 11.31 H new ATOM 0 HD22 ASN A 82 -7.318 3.071 4.134 1.00 11.31 H new ATOM 760 N ALA A 83 -4.822 -1.568 5.617 1.00 42.12 N ATOM 761 CA ALA A 83 -4.232 -2.388 4.547 1.00 41.35 C ATOM 762 C ALA A 83 -5.147 -3.536 4.090 1.00 1.11 C ATOM 763 O ALA A 83 -5.128 -3.923 2.917 1.00 63.05 O ATOM 764 CB ALA A 83 -2.884 -2.944 4.997 1.00 74.12 C ATOM 0 H ALA A 83 -4.363 -1.672 6.522 1.00 42.12 H new ATOM 0 HA ALA A 83 -4.098 -1.731 3.687 1.00 41.35 H new ATOM 0 HB1 ALA A 83 -2.455 -3.549 4.198 1.00 74.12 H new ATOM 0 HB2 ALA A 83 -2.210 -2.120 5.229 1.00 74.12 H new ATOM 0 HB3 ALA A 83 -3.023 -3.561 5.885 1.00 74.12 H new ATOM 770 N THR A 84 -5.930 -4.089 5.015 1.00 15.42 N ATOM 771 CA THR A 84 -6.806 -5.233 4.706 1.00 31.01 C ATOM 772 C THR A 84 -8.200 -5.066 5.324 1.00 12.41 C ATOM 773 O THR A 84 -8.334 -4.624 6.466 1.00 1.03 O ATOM 774 CB THR A 84 -6.203 -6.566 5.221 1.00 64.42 C ATOM 775 OG1 THR A 84 -6.049 -6.523 6.649 1.00 72.03 O ATOM 776 CG2 THR A 84 -4.851 -6.856 4.576 1.00 60.52 C ATOM 0 H THR A 84 -5.980 -3.770 5.982 1.00 15.42 H new ATOM 0 HA THR A 84 -6.892 -5.263 3.620 1.00 31.01 H new ATOM 0 HB THR A 84 -6.893 -7.364 4.948 1.00 64.42 H new ATOM 0 HG1 THR A 84 -5.669 -7.370 6.963 1.00 72.03 H new ATOM 0 HG21 THR A 84 -4.459 -7.797 4.961 1.00 60.52 H new ATOM 0 HG22 THR A 84 -4.971 -6.928 3.495 1.00 60.52 H new ATOM 0 HG23 THR A 84 -4.156 -6.050 4.811 1.00 60.52 H new ATOM 784 N GLY A 85 -9.239 -5.430 4.571 1.00 63.43 N ATOM 785 CA GLY A 85 -10.603 -5.360 5.094 1.00 14.53 C ATOM 786 C GLY A 85 -11.677 -5.466 4.014 1.00 41.25 C ATOM 787 O GLY A 85 -11.427 -5.978 2.922 1.00 34.42 O ATOM 0 H GLY A 85 -9.165 -5.771 3.613 1.00 63.43 H new ATOM 0 HA2 GLY A 85 -10.747 -6.162 5.818 1.00 14.53 H new ATOM 0 HA3 GLY A 85 -10.730 -4.419 5.630 1.00 14.53 H new ATOM 791 N ASN A 86 -12.878 -4.982 4.326 1.00 14.24 N ATOM 792 CA ASN A 86 -14.008 -4.997 3.387 1.00 72.42 C ATOM 793 C ASN A 86 -14.179 -3.630 2.697 1.00 54.41 C ATOM 794 O ASN A 86 -14.185 -2.592 3.363 1.00 60.30 O ATOM 795 CB ASN A 86 -15.302 -5.335 4.142 1.00 11.54 C ATOM 796 CG ASN A 86 -15.181 -6.577 5.005 1.00 51.03 C ATOM 797 OD1 ASN A 86 -15.453 -7.685 4.564 1.00 12.02 O ATOM 798 ND2 ASN A 86 -14.779 -6.403 6.245 1.00 53.34 N ATOM 0 H ASN A 86 -13.099 -4.569 5.232 1.00 14.24 H new ATOM 0 HA ASN A 86 -13.803 -5.751 2.627 1.00 72.42 H new ATOM 0 HB2 ASN A 86 -15.580 -4.489 4.770 1.00 11.54 H new ATOM 0 HB3 ASN A 86 -16.109 -5.477 3.423 1.00 11.54 H new ATOM 0 HD21 ASN A 86 -14.687 -7.205 6.868 1.00 53.34 H new ATOM 0 HD22 ASN A 86 -14.560 -5.466 6.583 1.00 53.34 H new ATOM 805 N ILE A 87 -14.319 -3.621 1.368 1.00 62.33 N ATOM 806 CA ILE A 87 -14.583 -2.376 0.641 1.00 63.14 C ATOM 807 C ILE A 87 -15.973 -1.834 0.990 1.00 71.13 C ATOM 808 O ILE A 87 -16.987 -2.246 0.422 1.00 14.13 O ATOM 809 CB ILE A 87 -14.467 -2.543 -0.898 1.00 71.43 C ATOM 810 CG1 ILE A 87 -13.031 -2.928 -1.294 1.00 44.14 C ATOM 811 CG2 ILE A 87 -14.895 -1.257 -1.608 1.00 10.52 C ATOM 812 CD1 ILE A 87 -12.784 -2.923 -2.788 1.00 64.21 C ATOM 0 H ILE A 87 -14.255 -4.452 0.779 1.00 62.33 H new ATOM 0 HA ILE A 87 -13.817 -1.667 0.955 1.00 63.14 H new ATOM 0 HB ILE A 87 -15.134 -3.347 -1.209 1.00 71.43 H new ATOM 0 HG12 ILE A 87 -12.336 -2.236 -0.818 1.00 44.14 H new ATOM 0 HG13 ILE A 87 -12.811 -3.921 -0.903 1.00 44.14 H new ATOM 0 HG21 ILE A 87 -14.808 -1.390 -2.686 1.00 10.52 H new ATOM 0 HG22 ILE A 87 -15.930 -1.028 -1.353 1.00 10.52 H new ATOM 0 HG23 ILE A 87 -14.253 -0.435 -1.291 1.00 10.52 H new ATOM 0 HD11 ILE A 87 -11.750 -3.205 -2.987 1.00 64.21 H new ATOM 0 HD12 ILE A 87 -13.453 -3.636 -3.270 1.00 64.21 H new ATOM 0 HD13 ILE A 87 -12.971 -1.925 -3.184 1.00 64.21 H new ATOM 824 N THR A 88 -16.006 -0.929 1.955 1.00 64.13 N ATOM 825 CA THR A 88 -17.256 -0.327 2.417 1.00 22.45 C ATOM 826 C THR A 88 -17.469 1.063 1.805 1.00 41.24 C ATOM 827 O THR A 88 -18.580 1.597 1.818 1.00 1.55 O ATOM 828 CB THR A 88 -17.263 -0.213 3.957 1.00 14.34 C ATOM 829 OG1 THR A 88 -16.233 0.694 4.385 1.00 75.55 O ATOM 830 CG2 THR A 88 -17.037 -1.582 4.599 1.00 33.13 C ATOM 0 H THR A 88 -15.175 -0.590 2.440 1.00 64.13 H new ATOM 0 HA THR A 88 -18.069 -0.977 2.094 1.00 22.45 H new ATOM 0 HB THR A 88 -18.236 0.166 4.270 1.00 14.34 H new ATOM 0 HG1 THR A 88 -16.524 1.617 4.228 1.00 75.55 H new ATOM 0 HG21 THR A 88 -17.045 -1.481 5.684 1.00 33.13 H new ATOM 0 HG22 THR A 88 -17.831 -2.263 4.292 1.00 33.13 H new ATOM 0 HG23 THR A 88 -16.074 -1.979 4.279 1.00 33.13 H new ATOM 838 N ASP A 89 -16.395 1.645 1.270 1.00 41.24 N ATOM 839 CA ASP A 89 -16.448 2.978 0.655 1.00 72.52 C ATOM 840 C ASP A 89 -15.638 3.030 -0.652 1.00 31.44 C ATOM 841 O ASP A 89 -14.854 2.127 -0.946 1.00 21.20 O ATOM 842 CB ASP A 89 -15.920 4.032 1.637 1.00 73.54 C ATOM 843 CG ASP A 89 -16.797 4.164 2.867 1.00 3.13 C ATOM 844 OD1 ASP A 89 -17.834 4.857 2.789 1.00 42.04 O ATOM 845 OD2 ASP A 89 -16.468 3.564 3.911 1.00 45.22 O ATOM 0 H ASP A 89 -15.471 1.213 1.249 1.00 41.24 H new ATOM 0 HA ASP A 89 -17.489 3.192 0.415 1.00 72.52 H new ATOM 0 HB2 ASP A 89 -14.908 3.766 1.942 1.00 73.54 H new ATOM 0 HB3 ASP A 89 -15.858 4.996 1.133 1.00 73.54 H new ATOM 850 N THR A 90 -15.834 4.095 -1.430 1.00 1.12 N ATOM 851 CA THR A 90 -15.107 4.279 -2.697 1.00 32.42 C ATOM 852 C THR A 90 -13.982 5.315 -2.558 1.00 25.22 C ATOM 853 O THR A 90 -14.047 6.214 -1.716 1.00 53.24 O ATOM 854 CB THR A 90 -16.054 4.718 -3.841 1.00 44.01 C ATOM 855 OG1 THR A 90 -15.316 4.910 -5.058 1.00 33.44 O ATOM 856 CG2 THR A 90 -16.795 6.005 -3.486 1.00 13.13 C ATOM 0 H THR A 90 -16.489 4.846 -1.210 1.00 1.12 H new ATOM 0 HA THR A 90 -14.673 3.310 -2.944 1.00 32.42 H new ATOM 0 HB THR A 90 -16.787 3.924 -3.983 1.00 44.01 H new ATOM 0 HG1 THR A 90 -15.928 5.185 -5.772 1.00 33.44 H new ATOM 0 HG21 THR A 90 -17.451 6.286 -4.310 1.00 13.13 H new ATOM 0 HG22 THR A 90 -17.389 5.846 -2.586 1.00 13.13 H new ATOM 0 HG23 THR A 90 -16.074 6.803 -3.308 1.00 13.13 H new ATOM 864 N GLY A 91 -12.954 5.183 -3.394 1.00 53.40 N ATOM 865 CA GLY A 91 -11.811 6.093 -3.345 1.00 61.54 C ATOM 866 C GLY A 91 -10.897 5.866 -2.142 1.00 74.45 C ATOM 867 O GLY A 91 -10.242 6.798 -1.668 1.00 12.43 O ATOM 0 H GLY A 91 -12.889 4.459 -4.110 1.00 53.40 H new ATOM 0 HA2 GLY A 91 -11.228 5.980 -4.259 1.00 61.54 H new ATOM 0 HA3 GLY A 91 -12.176 7.120 -3.324 1.00 61.54 H new ATOM 871 N ILE A 92 -10.850 4.628 -1.653 1.00 42.23 N ATOM 872 CA ILE A 92 -9.991 4.269 -0.518 1.00 24.02 C ATOM 873 C ILE A 92 -8.556 3.993 -0.987 1.00 42.25 C ATOM 874 O ILE A 92 -8.342 3.373 -2.031 1.00 31.43 O ATOM 875 CB ILE A 92 -10.528 3.019 0.226 1.00 72.34 C ATOM 876 CG1 ILE A 92 -11.945 3.276 0.770 1.00 74.24 C ATOM 877 CG2 ILE A 92 -9.579 2.611 1.356 1.00 10.50 C ATOM 878 CD1 ILE A 92 -12.554 2.079 1.478 1.00 64.23 C ATOM 0 H ILE A 92 -11.398 3.852 -2.024 1.00 42.23 H new ATOM 0 HA ILE A 92 -9.995 5.117 0.167 1.00 24.02 H new ATOM 0 HB ILE A 92 -10.581 2.196 -0.487 1.00 72.34 H new ATOM 0 HG12 ILE A 92 -11.912 4.118 1.462 1.00 74.24 H new ATOM 0 HG13 ILE A 92 -12.594 3.567 -0.056 1.00 74.24 H new ATOM 0 HG21 ILE A 92 -9.975 1.732 1.864 1.00 10.50 H new ATOM 0 HG22 ILE A 92 -8.598 2.379 0.941 1.00 10.50 H new ATOM 0 HG23 ILE A 92 -9.487 3.431 2.068 1.00 10.50 H new ATOM 0 HD11 ILE A 92 -13.552 2.336 1.834 1.00 64.23 H new ATOM 0 HD12 ILE A 92 -12.620 1.241 0.784 1.00 64.23 H new ATOM 0 HD13 ILE A 92 -11.928 1.800 2.325 1.00 64.23 H new ATOM 890 N ILE A 93 -7.573 4.453 -0.218 1.00 12.13 N ATOM 891 CA ILE A 93 -6.168 4.260 -0.578 1.00 23.13 C ATOM 892 C ILE A 93 -5.382 3.540 0.529 1.00 31.04 C ATOM 893 O ILE A 93 -5.328 3.995 1.673 1.00 72.51 O ATOM 894 CB ILE A 93 -5.480 5.611 -0.896 1.00 25.32 C ATOM 895 CG1 ILE A 93 -6.234 6.337 -2.026 1.00 32.32 C ATOM 896 CG2 ILE A 93 -4.014 5.389 -1.276 1.00 4.01 C ATOM 897 CD1 ILE A 93 -5.626 7.670 -2.411 1.00 65.33 C ATOM 0 H ILE A 93 -7.720 4.960 0.655 1.00 12.13 H new ATOM 0 HA ILE A 93 -6.163 3.633 -1.469 1.00 23.13 H new ATOM 0 HB ILE A 93 -5.508 6.238 -0.005 1.00 25.32 H new ATOM 0 HG12 ILE A 93 -6.260 5.693 -2.905 1.00 32.32 H new ATOM 0 HG13 ILE A 93 -7.267 6.496 -1.717 1.00 32.32 H new ATOM 0 HG21 ILE A 93 -3.546 6.348 -1.496 1.00 4.01 H new ATOM 0 HG22 ILE A 93 -3.491 4.912 -0.447 1.00 4.01 H new ATOM 0 HG23 ILE A 93 -3.959 4.748 -2.156 1.00 4.01 H new ATOM 0 HD11 ILE A 93 -6.213 8.120 -3.212 1.00 65.33 H new ATOM 0 HD12 ILE A 93 -5.625 8.333 -1.546 1.00 65.33 H new ATOM 0 HD13 ILE A 93 -4.602 7.518 -2.752 1.00 65.33 H new ATOM 909 N VAL A 94 -4.779 2.407 0.172 1.00 63.43 N ATOM 910 CA VAL A 94 -3.879 1.682 1.073 1.00 53.34 C ATOM 911 C VAL A 94 -2.423 2.031 0.745 1.00 42.30 C ATOM 912 O VAL A 94 -1.912 1.667 -0.306 1.00 21.13 O ATOM 913 CB VAL A 94 -4.073 0.148 0.965 1.00 32.01 C ATOM 914 CG1 VAL A 94 -3.031 -0.597 1.798 1.00 72.45 C ATOM 915 CG2 VAL A 94 -5.485 -0.240 1.390 1.00 73.34 C ATOM 0 H VAL A 94 -4.898 1.967 -0.741 1.00 63.43 H new ATOM 0 HA VAL A 94 -4.118 1.985 2.092 1.00 53.34 H new ATOM 0 HB VAL A 94 -3.934 -0.141 -0.077 1.00 32.01 H new ATOM 0 HG11 VAL A 94 -3.190 -1.671 1.704 1.00 72.45 H new ATOM 0 HG12 VAL A 94 -2.032 -0.346 1.441 1.00 72.45 H new ATOM 0 HG13 VAL A 94 -3.126 -0.306 2.844 1.00 72.45 H new ATOM 0 HG21 VAL A 94 -5.606 -1.320 1.309 1.00 73.34 H new ATOM 0 HG22 VAL A 94 -5.651 0.067 2.423 1.00 73.34 H new ATOM 0 HG23 VAL A 94 -6.209 0.256 0.743 1.00 73.34 H new ATOM 925 N ARG A 95 -1.759 2.744 1.641 1.00 3.34 N ATOM 926 CA ARG A 95 -0.413 3.254 1.357 1.00 44.35 C ATOM 927 C ARG A 95 0.650 2.629 2.278 1.00 50.11 C ATOM 928 O ARG A 95 0.727 2.953 3.464 1.00 1.02 O ATOM 929 CB ARG A 95 -0.406 4.784 1.489 1.00 10.03 C ATOM 930 CG ARG A 95 0.832 5.452 0.905 1.00 1.32 C ATOM 931 CD ARG A 95 0.739 6.972 0.986 1.00 61.43 C ATOM 932 NE ARG A 95 -0.396 7.485 0.220 1.00 40.40 N ATOM 933 CZ ARG A 95 -1.193 8.435 0.625 1.00 14.40 C ATOM 934 NH1 ARG A 95 -1.004 9.016 1.764 1.00 54.53 N ATOM 935 NH2 ARG A 95 -2.173 8.810 -0.129 1.00 14.14 N ATOM 0 H ARG A 95 -2.120 2.985 2.564 1.00 3.34 H new ATOM 0 HA ARG A 95 -0.155 2.972 0.336 1.00 44.35 H new ATOM 0 HB2 ARG A 95 -1.290 5.185 0.993 1.00 10.03 H new ATOM 0 HB3 ARG A 95 -0.485 5.048 2.544 1.00 10.03 H new ATOM 0 HG2 ARG A 95 1.718 5.112 1.442 1.00 1.32 H new ATOM 0 HG3 ARG A 95 0.954 5.149 -0.135 1.00 1.32 H new ATOM 0 HD2 ARG A 95 0.642 7.276 2.028 1.00 61.43 H new ATOM 0 HD3 ARG A 95 1.662 7.414 0.610 1.00 61.43 H new ATOM 0 HE ARG A 95 -0.577 7.071 -0.695 1.00 40.40 H new ATOM 0 HH11 ARG A 95 -0.224 8.733 2.358 1.00 54.53 H new ATOM 0 HH12 ARG A 95 -1.634 9.758 2.069 1.00 54.53 H new ATOM 0 HH21 ARG A 95 -2.319 8.364 -1.034 1.00 14.14 H new ATOM 0 HH22 ARG A 95 -2.800 9.552 0.181 1.00 14.14 H new ATOM 949 N TYR A 96 1.464 1.730 1.721 1.00 21.21 N ATOM 950 CA TYR A 96 2.565 1.108 2.465 1.00 50.41 C ATOM 951 C TYR A 96 3.779 2.042 2.555 1.00 4.32 C ATOM 952 O TYR A 96 4.157 2.680 1.571 1.00 64.41 O ATOM 953 CB TYR A 96 2.973 -0.224 1.812 1.00 54.12 C ATOM 954 CG TYR A 96 2.030 -1.370 2.135 1.00 15.31 C ATOM 955 CD1 TYR A 96 0.746 -1.416 1.602 1.00 13.13 C ATOM 956 CD2 TYR A 96 2.420 -2.394 2.992 1.00 31.10 C ATOM 957 CE1 TYR A 96 -0.115 -2.451 1.911 1.00 74.44 C ATOM 958 CE2 TYR A 96 1.562 -3.429 3.307 1.00 4.33 C ATOM 959 CZ TYR A 96 0.298 -3.453 2.765 1.00 44.15 C ATOM 960 OH TYR A 96 -0.561 -4.477 3.087 1.00 11.10 O ATOM 0 H TYR A 96 1.382 1.415 0.754 1.00 21.21 H new ATOM 0 HA TYR A 96 2.210 0.914 3.477 1.00 50.41 H new ATOM 0 HB2 TYR A 96 3.015 -0.092 0.731 1.00 54.12 H new ATOM 0 HB3 TYR A 96 3.978 -0.488 2.140 1.00 54.12 H new ATOM 0 HD1 TYR A 96 0.417 -0.631 0.937 1.00 13.13 H new ATOM 0 HD2 TYR A 96 3.412 -2.379 3.419 1.00 31.10 H new ATOM 0 HE1 TYR A 96 -1.107 -2.476 1.486 1.00 74.44 H new ATOM 0 HE2 TYR A 96 1.882 -4.215 3.975 1.00 4.33 H new ATOM 0 HH TYR A 96 -1.315 -4.481 2.461 1.00 11.10 H new ATOM 970 N ILE A 97 4.376 2.112 3.744 1.00 32.10 N ATOM 971 CA ILE A 97 5.548 2.960 3.988 1.00 11.04 C ATOM 972 C ILE A 97 6.829 2.113 4.038 1.00 32.12 C ATOM 973 O ILE A 97 6.891 1.113 4.758 1.00 64.44 O ATOM 974 CB ILE A 97 5.411 3.727 5.332 1.00 0.50 C ATOM 975 CG1 ILE A 97 4.036 4.415 5.442 1.00 72.43 C ATOM 976 CG2 ILE A 97 6.540 4.748 5.485 1.00 20.12 C ATOM 977 CD1 ILE A 97 3.781 5.474 4.387 1.00 1.13 C ATOM 0 H ILE A 97 4.066 1.587 4.562 1.00 32.10 H new ATOM 0 HA ILE A 97 5.608 3.674 3.167 1.00 11.04 H new ATOM 0 HB ILE A 97 5.488 3.002 6.143 1.00 0.50 H new ATOM 0 HG12 ILE A 97 3.257 3.656 5.374 1.00 72.43 H new ATOM 0 HG13 ILE A 97 3.950 4.873 6.428 1.00 72.43 H new ATOM 0 HG21 ILE A 97 6.428 5.276 6.432 1.00 20.12 H new ATOM 0 HG22 ILE A 97 7.501 4.233 5.468 1.00 20.12 H new ATOM 0 HG23 ILE A 97 6.497 5.464 4.664 1.00 20.12 H new ATOM 0 HD11 ILE A 97 2.792 5.907 4.538 1.00 1.13 H new ATOM 0 HD12 ILE A 97 4.536 6.256 4.467 1.00 1.13 H new ATOM 0 HD13 ILE A 97 3.832 5.021 3.397 1.00 1.13 H new ATOM 989 N TYR A 98 7.851 2.509 3.279 1.00 63.53 N ATOM 990 CA TYR A 98 9.131 1.790 3.274 1.00 23.22 C ATOM 991 C TYR A 98 10.288 2.679 3.759 1.00 40.30 C ATOM 992 O TYR A 98 10.346 3.866 3.446 1.00 23.33 O ATOM 993 CB TYR A 98 9.455 1.269 1.869 1.00 73.31 C ATOM 994 CG TYR A 98 8.439 0.286 1.309 1.00 73.34 C ATOM 995 CD1 TYR A 98 7.274 0.734 0.693 1.00 54.14 C ATOM 996 CD2 TYR A 98 8.649 -1.087 1.388 1.00 54.44 C ATOM 997 CE1 TYR A 98 6.351 -0.155 0.176 1.00 62.15 C ATOM 998 CE2 TYR A 98 7.730 -1.983 0.868 1.00 54.34 C ATOM 999 CZ TYR A 98 6.583 -1.511 0.264 1.00 44.21 C ATOM 1000 OH TYR A 98 5.671 -2.397 -0.266 1.00 33.43 O ATOM 0 H TYR A 98 7.821 3.320 2.661 1.00 63.53 H new ATOM 0 HA TYR A 98 9.025 0.951 3.962 1.00 23.22 H new ATOM 0 HB2 TYR A 98 9.532 2.118 1.190 1.00 73.31 H new ATOM 0 HB3 TYR A 98 10.433 0.788 1.891 1.00 73.31 H new ATOM 0 HD1 TYR A 98 7.088 1.795 0.618 1.00 54.14 H new ATOM 0 HD2 TYR A 98 9.544 -1.461 1.863 1.00 54.44 H new ATOM 0 HE1 TYR A 98 5.451 0.211 -0.295 1.00 62.15 H new ATOM 0 HE2 TYR A 98 7.910 -3.046 0.935 1.00 54.34 H new ATOM 0 HH TYR A 98 5.646 -2.297 -1.241 1.00 33.43 H new ATOM 1010 N ASP A 99 11.200 2.090 4.529 1.00 4.30 N ATOM 1011 CA ASP A 99 12.418 2.776 4.963 1.00 11.24 C ATOM 1012 C ASP A 99 13.525 2.587 3.913 1.00 70.42 C ATOM 1013 O ASP A 99 13.708 1.486 3.386 1.00 64.32 O ATOM 1014 CB ASP A 99 12.879 2.224 6.323 1.00 14.02 C ATOM 1015 CG ASP A 99 13.584 3.274 7.172 1.00 42.04 C ATOM 1016 OD1 ASP A 99 14.811 3.448 7.023 1.00 32.54 O ATOM 1017 OD2 ASP A 99 12.907 3.931 7.996 1.00 74.41 O ATOM 0 H ASP A 99 11.118 1.132 4.868 1.00 4.30 H new ATOM 0 HA ASP A 99 12.208 3.840 5.070 1.00 11.24 H new ATOM 0 HB2 ASP A 99 12.016 1.842 6.867 1.00 14.02 H new ATOM 0 HB3 ASP A 99 13.552 1.382 6.160 1.00 14.02 H new ATOM 1022 N LYS A 100 14.256 3.653 3.611 1.00 4.32 N ATOM 1023 CA LYS A 100 15.278 3.612 2.570 1.00 74.23 C ATOM 1024 C LYS A 100 16.560 2.912 3.047 1.00 40.00 C ATOM 1025 O LYS A 100 17.299 3.429 3.886 1.00 41.54 O ATOM 1026 CB LYS A 100 15.574 5.032 2.093 1.00 25.31 C ATOM 1027 CG LYS A 100 16.509 5.103 0.894 1.00 61.33 C ATOM 1028 CD LYS A 100 16.470 6.479 0.246 1.00 74.15 C ATOM 1029 CE LYS A 100 16.663 7.595 1.262 1.00 2.42 C ATOM 1030 NZ LYS A 100 16.397 8.933 0.672 1.00 41.31 N ATOM 0 H LYS A 100 14.161 4.558 4.072 1.00 4.32 H new ATOM 0 HA LYS A 100 14.894 3.023 1.737 1.00 74.23 H new ATOM 0 HB2 LYS A 100 14.634 5.521 1.837 1.00 25.31 H new ATOM 0 HB3 LYS A 100 16.013 5.596 2.916 1.00 25.31 H new ATOM 0 HG2 LYS A 100 17.527 4.876 1.210 1.00 61.33 H new ATOM 0 HG3 LYS A 100 16.225 4.346 0.163 1.00 61.33 H new ATOM 0 HD2 LYS A 100 17.248 6.543 -0.515 1.00 74.15 H new ATOM 0 HD3 LYS A 100 15.515 6.613 -0.262 1.00 74.15 H new ATOM 0 HE2 LYS A 100 15.997 7.433 2.110 1.00 2.42 H new ATOM 0 HE3 LYS A 100 17.682 7.564 1.646 1.00 2.42 H new ATOM 0 HZ1 LYS A 100 16.539 9.666 1.396 1.00 41.31 H new ATOM 0 HZ2 LYS A 100 17.049 9.098 -0.121 1.00 41.31 H new ATOM 0 HZ3 LYS A 100 15.416 8.972 0.328 1.00 41.31 H new ATOM 1044 N ILE A 101 16.812 1.736 2.485 1.00 5.12 N ATOM 1045 CA ILE A 101 17.963 0.909 2.859 1.00 24.43 C ATOM 1046 C ILE A 101 19.257 1.418 2.208 1.00 13.21 C ATOM 1047 O ILE A 101 19.408 1.374 0.986 1.00 41.33 O ATOM 1048 CB ILE A 101 17.760 -0.573 2.441 1.00 3.02 C ATOM 1049 CG1 ILE A 101 16.463 -1.146 3.030 1.00 12.45 C ATOM 1050 CG2 ILE A 101 18.953 -1.421 2.875 1.00 60.34 C ATOM 1051 CD1 ILE A 101 16.195 -2.583 2.620 1.00 73.31 C ATOM 0 H ILE A 101 16.227 1.325 1.757 1.00 5.12 H new ATOM 0 HA ILE A 101 18.047 0.976 3.944 1.00 24.43 H new ATOM 0 HB ILE A 101 17.682 -0.603 1.354 1.00 3.02 H new ATOM 0 HG12 ILE A 101 16.511 -1.090 4.117 1.00 12.45 H new ATOM 0 HG13 ILE A 101 15.625 -0.524 2.715 1.00 12.45 H new ATOM 0 HG21 ILE A 101 18.793 -2.456 2.573 1.00 60.34 H new ATOM 0 HG22 ILE A 101 19.860 -1.042 2.403 1.00 60.34 H new ATOM 0 HG23 ILE A 101 19.060 -1.371 3.959 1.00 60.34 H new ATOM 0 HD11 ILE A 101 15.263 -2.923 3.072 1.00 73.31 H new ATOM 0 HD12 ILE A 101 16.114 -2.643 1.535 1.00 73.31 H new ATOM 0 HD13 ILE A 101 17.015 -3.217 2.958 1.00 73.31 H new