USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 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 74 TYR OH : rot 180:sc= 0.825 USER MOD Set 1.2: A 100 LYS NZ :NH3+ 128:sc= 1.73 (180deg=-0.129) USER MOD Set 2.1: A 66 SER OG : rot -108:sc= 0.348 USER MOD Set 2.2: A 96 TYR OH : rot 180:sc= -0.508 USER MOD Set 3.1: A 62 TYR OH : rot 180:sc= 0.481 USER MOD Set 3.2: A 86 ASN :FLIP amide:sc= 0.0165 F(o=-2.3!,f=0.5) USER MOD Set 4.1: A 42 LYS NZ :NH3+ -118:sc= -1.32! (180deg=-3.68!) USER MOD Set 4.2: A 58 THR OG1 : rot 172:sc= 0.503 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 175:sc= 0.688 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -22:sc= 0.308 USER MOD Single : A 63 HIS : no HD1:sc= -0.181 X(o=-0.18,f=0.0056) 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+ 161:sc= 0.682 (180deg=0.379) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 82 ASN : amide:sc= -0.387 X(o=-0.39,f=-0.0058) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 66:sc= 0.495 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 162:sc= 0.0273 USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.415 0.949 -6.324 1.00 20.21 N ATOM 75 CA PHE A 39 -15.761 0.707 -5.039 1.00 24.22 C ATOM 76 C PHE A 39 -14.426 -0.022 -5.245 1.00 14.20 C ATOM 77 O PHE A 39 -14.362 -1.253 -5.229 1.00 4.13 O ATOM 78 CB PHE A 39 -16.680 -0.101 -4.107 1.00 72.12 C ATOM 79 CG PHE A 39 -17.755 0.727 -3.450 1.00 31.12 C ATOM 80 CD1 PHE A 39 -18.894 1.098 -4.145 1.00 34.33 C ATOM 81 CD2 PHE A 39 -17.613 1.147 -2.133 1.00 75.22 C ATOM 82 CE1 PHE A 39 -19.868 1.872 -3.543 1.00 41.11 C ATOM 83 CE2 PHE A 39 -18.585 1.915 -1.527 1.00 44.42 C ATOM 84 CZ PHE A 39 -19.713 2.280 -2.234 1.00 2.34 C ATOM 0 HA PHE A 39 -15.559 1.670 -4.569 1.00 24.22 H new ATOM 0 HB2 PHE A 39 -17.149 -0.902 -4.679 1.00 72.12 H new ATOM 0 HB3 PHE A 39 -16.074 -0.574 -3.334 1.00 72.12 H new ATOM 0 HD1 PHE A 39 -19.023 0.779 -5.169 1.00 34.33 H new ATOM 0 HD2 PHE A 39 -16.730 0.868 -1.577 1.00 75.22 H new ATOM 0 HE1 PHE A 39 -20.750 2.157 -4.097 1.00 41.11 H new ATOM 0 HE2 PHE A 39 -18.464 2.230 -0.501 1.00 44.42 H new ATOM 0 HZ PHE A 39 -20.474 2.885 -1.763 1.00 2.34 H new ATOM 94 N THR A 40 -13.368 0.756 -5.474 1.00 63.24 N ATOM 95 CA THR A 40 -12.018 0.210 -5.670 1.00 65.41 C ATOM 96 C THR A 40 -11.043 0.732 -4.611 1.00 51.11 C ATOM 97 O THR A 40 -11.207 1.837 -4.084 1.00 14.42 O ATOM 98 CB THR A 40 -11.450 0.567 -7.066 1.00 60.53 C ATOM 99 OG1 THR A 40 -11.389 1.996 -7.233 1.00 53.11 O ATOM 100 CG2 THR A 40 -12.294 -0.043 -8.182 1.00 31.14 C ATOM 0 H THR A 40 -13.417 1.773 -5.529 1.00 63.24 H new ATOM 0 HA THR A 40 -12.115 -0.872 -5.582 1.00 65.41 H new ATOM 0 HB THR A 40 -10.444 0.152 -7.128 1.00 60.53 H new ATOM 0 HG1 THR A 40 -11.027 2.207 -8.119 1.00 53.11 H new ATOM 0 HG21 THR A 40 -11.869 0.226 -9.149 1.00 31.14 H new ATOM 0 HG22 THR A 40 -12.303 -1.128 -8.079 1.00 31.14 H new ATOM 0 HG23 THR A 40 -13.314 0.337 -8.116 1.00 31.14 H new ATOM 108 N VAL A 41 -10.028 -0.064 -4.305 1.00 53.24 N ATOM 109 CA VAL A 41 -8.997 0.331 -3.345 1.00 33.32 C ATOM 110 C VAL A 41 -7.629 0.490 -4.021 1.00 64.23 C ATOM 111 O VAL A 41 -7.058 -0.469 -4.542 1.00 3.31 O ATOM 112 CB VAL A 41 -8.890 -0.689 -2.186 1.00 60.34 C ATOM 113 CG1 VAL A 41 -7.704 -0.370 -1.274 1.00 31.43 C ATOM 114 CG2 VAL A 41 -10.193 -0.716 -1.390 1.00 41.31 C ATOM 0 H VAL A 41 -9.893 -0.991 -4.707 1.00 53.24 H new ATOM 0 HA VAL A 41 -9.297 1.297 -2.938 1.00 33.32 H new ATOM 0 HB VAL A 41 -8.719 -1.677 -2.614 1.00 60.34 H new ATOM 0 HG11 VAL A 41 -7.656 -1.104 -0.470 1.00 31.43 H new ATOM 0 HG12 VAL A 41 -6.781 -0.404 -1.852 1.00 31.43 H new ATOM 0 HG13 VAL A 41 -7.829 0.626 -0.849 1.00 31.43 H new ATOM 0 HG21 VAL A 41 -10.108 -1.437 -0.577 1.00 41.31 H new ATOM 0 HG22 VAL A 41 -10.388 0.274 -0.978 1.00 41.31 H new ATOM 0 HG23 VAL A 41 -11.014 -1.005 -2.046 1.00 41.31 H new ATOM 124 N LYS A 42 -7.119 1.712 -4.013 1.00 0.21 N ATOM 125 CA LYS A 42 -5.797 2.019 -4.561 1.00 74.12 C ATOM 126 C LYS A 42 -4.696 1.707 -3.541 1.00 31.34 C ATOM 127 O LYS A 42 -4.763 2.137 -2.400 1.00 4.42 O ATOM 128 CB LYS A 42 -5.739 3.502 -4.961 1.00 3.42 C ATOM 129 CG LYS A 42 -4.331 4.038 -5.214 1.00 13.14 C ATOM 130 CD LYS A 42 -3.635 3.364 -6.394 1.00 74.25 C ATOM 131 CE LYS A 42 -4.192 3.812 -7.743 1.00 55.13 C ATOM 132 NZ LYS A 42 -5.537 3.240 -8.034 1.00 65.04 N ATOM 0 H LYS A 42 -7.606 2.522 -3.628 1.00 0.21 H new ATOM 0 HA LYS A 42 -5.631 1.397 -5.440 1.00 74.12 H new ATOM 0 HB2 LYS A 42 -6.335 3.645 -5.862 1.00 3.42 H new ATOM 0 HB3 LYS A 42 -6.203 4.096 -4.174 1.00 3.42 H new ATOM 0 HG2 LYS A 42 -4.385 5.111 -5.397 1.00 13.14 H new ATOM 0 HG3 LYS A 42 -3.729 3.897 -4.316 1.00 13.14 H new ATOM 0 HD2 LYS A 42 -2.568 3.584 -6.355 1.00 74.25 H new ATOM 0 HD3 LYS A 42 -3.741 2.283 -6.303 1.00 74.25 H new ATOM 0 HE2 LYS A 42 -4.254 4.900 -7.762 1.00 55.13 H new ATOM 0 HE3 LYS A 42 -3.499 3.518 -8.532 1.00 55.13 H new ATOM 0 HZ1 LYS A 42 -5.485 2.646 -8.886 1.00 65.04 H new ATOM 0 HZ2 LYS A 42 -5.851 2.663 -7.228 1.00 65.04 H new ATOM 0 HZ3 LYS A 42 -6.216 4.012 -8.192 1.00 65.04 H new ATOM 146 N VAL A 43 -3.681 0.962 -3.955 1.00 20.35 N ATOM 147 CA VAL A 43 -2.554 0.651 -3.073 1.00 43.34 C ATOM 148 C VAL A 43 -1.255 1.256 -3.621 1.00 35.11 C ATOM 149 O VAL A 43 -0.766 0.847 -4.673 1.00 25.25 O ATOM 150 CB VAL A 43 -2.371 -0.874 -2.887 1.00 23.43 C ATOM 151 CG1 VAL A 43 -1.257 -1.156 -1.880 1.00 1.13 C ATOM 152 CG2 VAL A 43 -3.685 -1.531 -2.452 1.00 71.51 C ATOM 0 H VAL A 43 -3.610 0.561 -4.890 1.00 20.35 H new ATOM 0 HA VAL A 43 -2.780 1.090 -2.101 1.00 43.34 H new ATOM 0 HB VAL A 43 -2.084 -1.307 -3.845 1.00 23.43 H new ATOM 0 HG11 VAL A 43 -1.140 -2.233 -1.759 1.00 1.13 H new ATOM 0 HG12 VAL A 43 -0.322 -0.727 -2.242 1.00 1.13 H new ATOM 0 HG13 VAL A 43 -1.513 -0.709 -0.919 1.00 1.13 H new ATOM 0 HG21 VAL A 43 -3.532 -2.603 -2.327 1.00 71.51 H new ATOM 0 HG22 VAL A 43 -4.012 -1.099 -1.506 1.00 71.51 H new ATOM 0 HG23 VAL A 43 -4.447 -1.359 -3.212 1.00 71.51 H new ATOM 162 N GLU A 44 -0.702 2.228 -2.906 1.00 74.13 N ATOM 163 CA GLU A 44 0.509 2.927 -3.353 1.00 41.00 C ATOM 164 C GLU A 44 1.682 2.671 -2.394 1.00 50.41 C ATOM 165 O GLU A 44 1.496 2.542 -1.184 1.00 72.02 O ATOM 166 CB GLU A 44 0.228 4.433 -3.485 1.00 73.35 C ATOM 167 CG GLU A 44 -0.937 4.748 -4.422 1.00 1.41 C ATOM 168 CD GLU A 44 -1.226 6.237 -4.558 1.00 14.52 C ATOM 169 OE1 GLU A 44 -1.378 6.915 -3.526 1.00 51.42 O ATOM 170 OE2 GLU A 44 -1.307 6.734 -5.702 1.00 15.11 O ATOM 0 H GLU A 44 -1.069 2.555 -2.012 1.00 74.13 H new ATOM 0 HA GLU A 44 0.792 2.537 -4.330 1.00 41.00 H new ATOM 0 HB2 GLU A 44 0.014 4.844 -2.498 1.00 73.35 H new ATOM 0 HB3 GLU A 44 1.125 4.933 -3.850 1.00 73.35 H new ATOM 0 HG2 GLU A 44 -0.720 4.337 -5.408 1.00 1.41 H new ATOM 0 HG3 GLU A 44 -1.832 4.245 -4.057 1.00 1.41 H new ATOM 177 N TYR A 45 2.894 2.603 -2.941 1.00 71.23 N ATOM 178 CA TYR A 45 4.080 2.226 -2.160 1.00 40.14 C ATOM 179 C TYR A 45 5.087 3.375 -2.141 1.00 53.41 C ATOM 180 O TYR A 45 5.780 3.630 -3.127 1.00 13.12 O ATOM 181 CB TYR A 45 4.699 0.950 -2.747 1.00 12.40 C ATOM 182 CG TYR A 45 3.688 -0.181 -2.871 1.00 12.14 C ATOM 183 CD1 TYR A 45 2.729 -0.168 -3.881 1.00 65.42 C ATOM 184 CD2 TYR A 45 3.676 -1.247 -1.974 1.00 14.52 C ATOM 185 CE1 TYR A 45 1.793 -1.173 -3.994 1.00 73.03 C ATOM 186 CE2 TYR A 45 2.741 -2.261 -2.085 1.00 61.05 C ATOM 187 CZ TYR A 45 1.801 -2.218 -3.098 1.00 42.13 C ATOM 188 OH TYR A 45 0.867 -3.222 -3.217 1.00 40.43 O ATOM 0 H TYR A 45 3.085 2.803 -3.923 1.00 71.23 H new ATOM 0 HA TYR A 45 3.788 2.023 -1.129 1.00 40.14 H new ATOM 0 HB2 TYR A 45 5.116 1.170 -3.730 1.00 12.40 H new ATOM 0 HB3 TYR A 45 5.526 0.627 -2.115 1.00 12.40 H new ATOM 0 HD1 TYR A 45 2.719 0.646 -4.590 1.00 65.42 H new ATOM 0 HD2 TYR A 45 4.407 -1.282 -1.180 1.00 14.52 H new ATOM 0 HE1 TYR A 45 1.056 -1.141 -4.783 1.00 73.03 H new ATOM 0 HE2 TYR A 45 2.745 -3.082 -1.384 1.00 61.05 H new ATOM 0 HH TYR A 45 1.059 -3.926 -2.563 1.00 40.43 H new ATOM 198 N VAL A 46 5.157 4.067 -1.010 1.00 42.31 N ATOM 199 CA VAL A 46 5.896 5.326 -0.911 1.00 24.30 C ATOM 200 C VAL A 46 7.019 5.256 0.136 1.00 22.43 C ATOM 201 O VAL A 46 7.013 4.394 1.017 1.00 50.05 O ATOM 202 CB VAL A 46 4.933 6.493 -0.562 1.00 74.25 C ATOM 203 CG1 VAL A 46 3.855 6.662 -1.637 1.00 3.14 C ATOM 204 CG2 VAL A 46 4.290 6.270 0.803 1.00 44.41 C ATOM 0 H VAL A 46 4.708 3.777 -0.141 1.00 42.31 H new ATOM 0 HA VAL A 46 6.354 5.505 -1.884 1.00 24.30 H new ATOM 0 HB VAL A 46 5.521 7.410 -0.525 1.00 74.25 H new ATOM 0 HG11 VAL A 46 3.196 7.486 -1.365 1.00 3.14 H new ATOM 0 HG12 VAL A 46 4.328 6.876 -2.596 1.00 3.14 H new ATOM 0 HG13 VAL A 46 3.273 5.744 -1.717 1.00 3.14 H new ATOM 0 HG21 VAL A 46 3.619 7.099 1.029 1.00 44.41 H new ATOM 0 HG22 VAL A 46 3.725 5.338 0.791 1.00 44.41 H new ATOM 0 HG23 VAL A 46 5.066 6.214 1.566 1.00 44.41 H new ATOM 214 N ASP A 47 7.983 6.168 0.033 1.00 60.55 N ATOM 215 CA ASP A 47 9.112 6.205 0.964 1.00 71.50 C ATOM 216 C ASP A 47 8.789 7.076 2.197 1.00 32.41 C ATOM 217 O ASP A 47 7.644 7.484 2.406 1.00 50.15 O ATOM 218 CB ASP A 47 10.375 6.720 0.251 1.00 42.02 C ATOM 219 CG ASP A 47 10.393 8.231 0.089 1.00 20.51 C ATOM 220 OD1 ASP A 47 9.343 8.816 -0.242 1.00 53.13 O ATOM 221 OD2 ASP A 47 11.456 8.839 0.329 1.00 65.23 O ATOM 0 H ASP A 47 8.006 6.892 -0.685 1.00 60.55 H new ATOM 0 HA ASP A 47 9.298 5.189 1.313 1.00 71.50 H new ATOM 0 HB2 ASP A 47 11.255 6.410 0.815 1.00 42.02 H new ATOM 0 HB3 ASP A 47 10.446 6.254 -0.732 1.00 42.02 H new ATOM 226 N ALA A 48 9.808 7.360 3.004 1.00 52.31 N ATOM 227 CA ALA A 48 9.637 8.133 4.240 1.00 65.11 C ATOM 228 C ALA A 48 9.161 9.581 4.000 1.00 11.33 C ATOM 229 O ALA A 48 8.706 10.246 4.933 1.00 65.34 O ATOM 230 CB ALA A 48 10.939 8.134 5.030 1.00 21.33 C ATOM 0 H ALA A 48 10.768 7.066 2.826 1.00 52.31 H new ATOM 0 HA ALA A 48 8.848 7.642 4.810 1.00 65.11 H new ATOM 0 HB1 ALA A 48 10.808 8.709 5.947 1.00 21.33 H new ATOM 0 HB2 ALA A 48 11.213 7.109 5.280 1.00 21.33 H new ATOM 0 HB3 ALA A 48 11.729 8.585 4.429 1.00 21.33 H new ATOM 236 N ASP A 49 9.283 10.075 2.768 1.00 13.22 N ATOM 237 CA ASP A 49 8.818 11.428 2.425 1.00 13.50 C ATOM 238 C ASP A 49 7.460 11.390 1.700 1.00 2.41 C ATOM 239 O ASP A 49 6.917 12.426 1.310 1.00 11.11 O ATOM 240 CB ASP A 49 9.871 12.150 1.572 1.00 13.34 C ATOM 241 CG ASP A 49 11.061 12.614 2.399 1.00 5.40 C ATOM 242 OD1 ASP A 49 11.745 11.759 3.008 1.00 53.43 O ATOM 243 OD2 ASP A 49 11.294 13.839 2.480 1.00 21.22 O ATOM 0 H ASP A 49 9.698 9.564 1.989 1.00 13.22 H new ATOM 0 HA ASP A 49 8.678 11.983 3.353 1.00 13.50 H new ATOM 0 HB2 ASP A 49 10.217 11.482 0.783 1.00 13.34 H new ATOM 0 HB3 ASP A 49 9.413 13.010 1.083 1.00 13.34 H new ATOM 248 N GLY A 50 6.910 10.191 1.538 1.00 33.45 N ATOM 249 CA GLY A 50 5.600 10.042 0.916 1.00 74.44 C ATOM 250 C GLY A 50 5.650 10.004 -0.608 1.00 20.42 C ATOM 251 O GLY A 50 4.632 10.212 -1.273 1.00 74.14 O ATOM 0 H GLY A 50 7.347 9.315 1.826 1.00 33.45 H new ATOM 0 HA2 GLY A 50 5.137 9.125 1.279 1.00 74.44 H new ATOM 0 HA3 GLY A 50 4.962 10.868 1.230 1.00 74.44 H new ATOM 255 N ALA A 51 6.831 9.728 -1.160 1.00 74.30 N ATOM 256 CA ALA A 51 7.010 9.618 -2.612 1.00 73.14 C ATOM 257 C ALA A 51 6.944 8.154 -3.056 1.00 34.02 C ATOM 258 O ALA A 51 7.747 7.324 -2.624 1.00 42.14 O ATOM 259 CB ALA A 51 8.336 10.245 -3.033 1.00 50.10 C ATOM 0 H ALA A 51 7.684 9.575 -0.622 1.00 74.30 H new ATOM 0 HA ALA A 51 6.200 10.159 -3.100 1.00 73.14 H new ATOM 0 HB1 ALA A 51 8.454 10.155 -4.113 1.00 50.10 H new ATOM 0 HB2 ALA A 51 8.346 11.298 -2.753 1.00 50.10 H new ATOM 0 HB3 ALA A 51 9.157 9.730 -2.534 1.00 50.10 H new ATOM 265 N GLU A 52 5.974 7.832 -3.908 1.00 32.14 N ATOM 266 CA GLU A 52 5.786 6.455 -4.370 1.00 73.51 C ATOM 267 C GLU A 52 6.940 6.003 -5.277 1.00 75.22 C ATOM 268 O GLU A 52 6.946 6.207 -6.492 1.00 23.15 O ATOM 269 CB GLU A 52 4.416 6.301 -5.047 1.00 72.01 C ATOM 270 CG GLU A 52 4.213 7.254 -6.203 1.00 15.44 C ATOM 271 CD GLU A 52 2.766 7.698 -6.390 1.00 22.13 C ATOM 272 OE1 GLU A 52 2.280 8.504 -5.570 1.00 23.45 O ATOM 273 OE2 GLU A 52 2.127 7.278 -7.380 1.00 15.14 O ATOM 0 H GLU A 52 5.307 8.501 -4.293 1.00 32.14 H new ATOM 0 HA GLU A 52 5.801 5.794 -3.503 1.00 73.51 H new ATOM 0 HB2 GLU A 52 4.308 5.277 -5.405 1.00 72.01 H new ATOM 0 HB3 GLU A 52 3.632 6.465 -4.308 1.00 72.01 H new ATOM 0 HG2 GLU A 52 4.836 8.135 -6.049 1.00 15.44 H new ATOM 0 HG3 GLU A 52 4.558 6.776 -7.120 1.00 15.44 H new ATOM 280 N ILE A 53 7.934 5.414 -4.630 1.00 13.42 N ATOM 281 CA ILE A 53 9.122 4.858 -5.286 1.00 2.12 C ATOM 282 C ILE A 53 8.783 3.647 -6.173 1.00 71.12 C ATOM 283 O ILE A 53 9.630 3.150 -6.920 1.00 3.22 O ATOM 284 CB ILE A 53 10.143 4.426 -4.203 1.00 11.33 C ATOM 285 CG1 ILE A 53 9.447 3.494 -3.191 1.00 33.33 C ATOM 286 CG2 ILE A 53 10.739 5.651 -3.504 1.00 11.03 C ATOM 287 CD1 ILE A 53 10.286 3.132 -1.986 1.00 52.33 C ATOM 0 H ILE A 53 7.944 5.304 -3.616 1.00 13.42 H new ATOM 0 HA ILE A 53 9.541 5.632 -5.929 1.00 2.12 H new ATOM 0 HB ILE A 53 10.964 3.886 -4.675 1.00 11.33 H new ATOM 0 HG12 ILE A 53 8.530 3.973 -2.848 1.00 33.33 H new ATOM 0 HG13 ILE A 53 9.156 2.577 -3.703 1.00 33.33 H new ATOM 0 HG21 ILE A 53 11.453 5.326 -2.747 1.00 11.03 H new ATOM 0 HG22 ILE A 53 11.247 6.277 -4.238 1.00 11.03 H new ATOM 0 HG23 ILE A 53 9.942 6.223 -3.029 1.00 11.03 H new ATOM 0 HD11 ILE A 53 9.716 2.474 -1.330 1.00 52.33 H new ATOM 0 HD12 ILE A 53 11.192 2.621 -2.313 1.00 52.33 H new ATOM 0 HD13 ILE A 53 10.556 4.039 -1.445 1.00 52.33 H new ATOM 299 N ALA A 54 7.535 3.192 -6.113 1.00 23.22 N ATOM 300 CA ALA A 54 7.134 1.954 -6.786 1.00 11.32 C ATOM 301 C ALA A 54 5.712 2.059 -7.361 1.00 4.42 C ATOM 302 O ALA A 54 4.918 2.883 -6.907 1.00 21.35 O ATOM 303 CB ALA A 54 7.234 0.782 -5.810 1.00 35.25 C ATOM 0 H ALA A 54 6.783 3.659 -5.607 1.00 23.22 H new ATOM 0 HA ALA A 54 7.811 1.785 -7.623 1.00 11.32 H new ATOM 0 HB1 ALA A 54 6.935 -0.137 -6.314 1.00 35.25 H new ATOM 0 HB2 ALA A 54 8.262 0.686 -5.460 1.00 35.25 H new ATOM 0 HB3 ALA A 54 6.576 0.960 -4.959 1.00 35.25 H new ATOM 309 N PRO A 55 5.376 1.232 -8.379 1.00 14.23 N ATOM 310 CA PRO A 55 4.028 1.216 -8.978 1.00 22.33 C ATOM 311 C PRO A 55 2.915 0.940 -7.962 1.00 71.20 C ATOM 312 O PRO A 55 3.162 0.493 -6.842 1.00 55.20 O ATOM 313 CB PRO A 55 4.094 0.087 -10.017 1.00 50.44 C ATOM 314 CG PRO A 55 5.323 -0.697 -9.686 1.00 41.24 C ATOM 315 CD PRO A 55 6.277 0.269 -9.037 1.00 31.24 C ATOM 0 HA PRO A 55 3.780 2.190 -9.401 1.00 22.33 H new ATOM 0 HB2 PRO A 55 3.204 -0.541 -9.969 1.00 50.44 H new ATOM 0 HB3 PRO A 55 4.147 0.489 -11.029 1.00 50.44 H new ATOM 0 HG2 PRO A 55 5.088 -1.523 -9.014 1.00 41.24 H new ATOM 0 HG3 PRO A 55 5.761 -1.132 -10.585 1.00 41.24 H new ATOM 0 HD2 PRO A 55 6.930 -0.229 -8.320 1.00 31.24 H new ATOM 0 HD3 PRO A 55 6.921 0.755 -9.770 1.00 31.24 H new ATOM 323 N SER A 56 1.679 1.185 -8.377 1.00 43.21 N ATOM 324 CA SER A 56 0.532 1.087 -7.474 1.00 62.44 C ATOM 325 C SER A 56 -0.545 0.134 -8.011 1.00 74.44 C ATOM 326 O SER A 56 -0.734 0.005 -9.225 1.00 42.21 O ATOM 327 CB SER A 56 -0.059 2.482 -7.246 1.00 22.20 C ATOM 328 OG SER A 56 -0.580 3.042 -8.445 1.00 73.23 O ATOM 0 H SER A 56 1.442 1.453 -9.332 1.00 43.21 H new ATOM 0 HA SER A 56 0.883 0.675 -6.528 1.00 62.44 H new ATOM 0 HB2 SER A 56 -0.851 2.423 -6.499 1.00 22.20 H new ATOM 0 HB3 SER A 56 0.710 3.140 -6.843 1.00 22.20 H new ATOM 0 HG SER A 56 -0.949 3.930 -8.258 1.00 73.23 H new ATOM 334 N ASP A 57 -1.241 -0.541 -7.098 1.00 74.45 N ATOM 335 CA ASP A 57 -2.309 -1.481 -7.458 1.00 75.53 C ATOM 336 C ASP A 57 -3.699 -0.842 -7.336 1.00 15.43 C ATOM 337 O ASP A 57 -3.869 0.208 -6.715 1.00 1.03 O ATOM 338 CB ASP A 57 -2.255 -2.719 -6.552 1.00 0.22 C ATOM 339 CG ASP A 57 -0.995 -3.542 -6.748 1.00 12.43 C ATOM 340 OD1 ASP A 57 -0.991 -4.441 -7.616 1.00 42.14 O ATOM 341 OD2 ASP A 57 -0.006 -3.309 -6.025 1.00 61.30 O ATOM 0 H ASP A 57 -1.085 -0.455 -6.094 1.00 74.45 H new ATOM 0 HA ASP A 57 -2.147 -1.765 -8.498 1.00 75.53 H new ATOM 0 HB2 ASP A 57 -2.318 -2.403 -5.511 1.00 0.22 H new ATOM 0 HB3 ASP A 57 -3.126 -3.345 -6.749 1.00 0.22 H new ATOM 346 N THR A 58 -4.687 -1.496 -7.936 1.00 34.41 N ATOM 347 CA THR A 58 -6.093 -1.105 -7.789 1.00 51.34 C ATOM 348 C THR A 58 -6.971 -2.350 -7.597 1.00 22.53 C ATOM 349 O THR A 58 -7.231 -3.098 -8.544 1.00 22.05 O ATOM 350 CB THR A 58 -6.609 -0.304 -9.016 1.00 24.32 C ATOM 351 OG1 THR A 58 -5.852 0.909 -9.186 1.00 12.42 O ATOM 352 CG2 THR A 58 -8.090 0.040 -8.867 1.00 40.20 C ATOM 0 H THR A 58 -4.542 -2.308 -8.536 1.00 34.41 H new ATOM 0 HA THR A 58 -6.156 -0.461 -6.912 1.00 51.34 H new ATOM 0 HB THR A 58 -6.481 -0.935 -9.896 1.00 24.32 H new ATOM 0 HG1 THR A 58 -6.102 1.335 -10.033 1.00 12.42 H new ATOM 0 HG21 THR A 58 -8.423 0.600 -9.741 1.00 40.20 H new ATOM 0 HG22 THR A 58 -8.670 -0.879 -8.783 1.00 40.20 H new ATOM 0 HG23 THR A 58 -8.235 0.644 -7.971 1.00 40.20 H new ATOM 360 N LEU A 59 -7.411 -2.576 -6.364 1.00 1.53 N ATOM 361 CA LEU A 59 -8.198 -3.765 -6.024 1.00 13.22 C ATOM 362 C LEU A 59 -9.702 -3.525 -6.216 1.00 62.12 C ATOM 363 O LEU A 59 -10.268 -2.586 -5.655 1.00 65.42 O ATOM 364 CB LEU A 59 -7.920 -4.180 -4.574 1.00 61.54 C ATOM 365 CG LEU A 59 -6.454 -4.523 -4.254 1.00 31.13 C ATOM 366 CD1 LEU A 59 -6.292 -4.861 -2.773 1.00 32.24 C ATOM 367 CD2 LEU A 59 -5.962 -5.677 -5.129 1.00 21.03 C ATOM 0 H LEU A 59 -7.237 -1.951 -5.577 1.00 1.53 H new ATOM 0 HA LEU A 59 -7.898 -4.566 -6.700 1.00 13.22 H new ATOM 0 HB2 LEU A 59 -8.238 -3.372 -3.915 1.00 61.54 H new ATOM 0 HB3 LEU A 59 -8.538 -5.046 -4.337 1.00 61.54 H new ATOM 0 HG LEU A 59 -5.844 -3.647 -4.474 1.00 31.13 H new ATOM 0 HD11 LEU A 59 -5.249 -5.101 -2.566 1.00 32.24 H new ATOM 0 HD12 LEU A 59 -6.594 -4.005 -2.169 1.00 32.24 H new ATOM 0 HD13 LEU A 59 -6.917 -5.719 -2.525 1.00 32.24 H new ATOM 0 HD21 LEU A 59 -4.924 -5.902 -4.885 1.00 21.03 H new ATOM 0 HD22 LEU A 59 -6.576 -6.559 -4.947 1.00 21.03 H new ATOM 0 HD23 LEU A 59 -6.035 -5.394 -6.179 1.00 21.03 H new ATOM 379 N THR A 60 -10.339 -4.374 -7.019 1.00 63.11 N ATOM 380 CA THR A 60 -11.800 -4.327 -7.201 1.00 64.31 C ATOM 381 C THR A 60 -12.504 -5.350 -6.296 1.00 52.32 C ATOM 382 O THR A 60 -13.729 -5.341 -6.162 1.00 30.04 O ATOM 383 CB THR A 60 -12.206 -4.596 -8.673 1.00 53.34 C ATOM 384 OG1 THR A 60 -13.629 -4.453 -8.836 1.00 2.34 O ATOM 385 CG2 THR A 60 -11.782 -5.995 -9.122 1.00 24.20 C ATOM 0 H THR A 60 -9.873 -5.105 -7.557 1.00 63.11 H new ATOM 0 HA THR A 60 -12.114 -3.320 -6.927 1.00 64.31 H new ATOM 0 HB THR A 60 -11.692 -3.862 -9.293 1.00 53.34 H new ATOM 0 HG1 THR A 60 -14.071 -4.565 -7.968 1.00 2.34 H new ATOM 0 HG21 THR A 60 -12.082 -6.151 -10.158 1.00 24.20 H new ATOM 0 HG22 THR A 60 -10.699 -6.091 -9.039 1.00 24.20 H new ATOM 0 HG23 THR A 60 -12.262 -6.741 -8.489 1.00 24.20 H new ATOM 393 N ASP A 61 -11.715 -6.231 -5.684 1.00 43.40 N ATOM 394 CA ASP A 61 -12.233 -7.267 -4.785 1.00 62.42 C ATOM 395 C ASP A 61 -12.924 -6.664 -3.554 1.00 62.34 C ATOM 396 O ASP A 61 -12.394 -5.750 -2.925 1.00 74.13 O ATOM 397 CB ASP A 61 -11.088 -8.168 -4.323 1.00 10.22 C ATOM 398 CG ASP A 61 -10.409 -8.874 -5.479 1.00 65.53 C ATOM 399 OD1 ASP A 61 -9.472 -8.297 -6.068 1.00 34.23 O ATOM 400 OD2 ASP A 61 -10.810 -10.011 -5.803 1.00 63.54 O ATOM 0 H ASP A 61 -10.701 -6.249 -5.795 1.00 43.40 H new ATOM 0 HA ASP A 61 -12.972 -7.844 -5.341 1.00 62.42 H new ATOM 0 HB2 ASP A 61 -10.353 -7.570 -3.783 1.00 10.22 H new ATOM 0 HB3 ASP A 61 -11.472 -8.910 -3.623 1.00 10.22 H new ATOM 405 N TYR A 62 -14.101 -7.193 -3.210 1.00 73.30 N ATOM 406 CA TYR A 62 -14.824 -6.755 -2.008 1.00 14.41 C ATOM 407 C TYR A 62 -13.930 -6.824 -0.761 1.00 61.24 C ATOM 408 O TYR A 62 -13.828 -5.864 -0.001 1.00 3.13 O ATOM 409 CB TYR A 62 -16.087 -7.600 -1.796 1.00 74.43 C ATOM 410 CG TYR A 62 -16.778 -7.335 -0.469 1.00 42.20 C ATOM 411 CD1 TYR A 62 -17.137 -6.042 -0.094 1.00 61.44 C ATOM 412 CD2 TYR A 62 -17.060 -8.374 0.414 1.00 22.15 C ATOM 413 CE1 TYR A 62 -17.752 -5.795 1.118 1.00 32.24 C ATOM 414 CE2 TYR A 62 -17.679 -8.134 1.623 1.00 61.22 C ATOM 415 CZ TYR A 62 -18.022 -6.844 1.971 1.00 2.42 C ATOM 416 OH TYR A 62 -18.635 -6.602 3.182 1.00 35.54 O ATOM 0 H TYR A 62 -14.574 -7.923 -3.743 1.00 73.30 H new ATOM 0 HA TYR A 62 -15.116 -5.716 -2.162 1.00 14.41 H new ATOM 0 HB2 TYR A 62 -16.787 -7.402 -2.607 1.00 74.43 H new ATOM 0 HB3 TYR A 62 -15.822 -8.656 -1.854 1.00 74.43 H new ATOM 0 HD1 TYR A 62 -16.931 -5.219 -0.762 1.00 61.44 H new ATOM 0 HD2 TYR A 62 -16.789 -9.385 0.148 1.00 22.15 H new ATOM 0 HE1 TYR A 62 -18.020 -4.786 1.396 1.00 32.24 H new ATOM 0 HE2 TYR A 62 -17.894 -8.952 2.294 1.00 61.22 H new ATOM 0 HH TYR A 62 -18.755 -7.447 3.663 1.00 35.54 H new ATOM 426 N HIS A 63 -13.292 -7.966 -0.542 1.00 51.12 N ATOM 427 CA HIS A 63 -12.306 -8.083 0.529 1.00 1.21 C ATOM 428 C HIS A 63 -10.939 -7.592 0.054 1.00 10.23 C ATOM 429 O HIS A 63 -10.107 -8.378 -0.399 1.00 22.15 O ATOM 430 CB HIS A 63 -12.199 -9.524 1.042 1.00 72.23 C ATOM 431 CG HIS A 63 -13.256 -9.885 2.032 1.00 31.34 C ATOM 432 ND1 HIS A 63 -13.894 -11.104 2.046 1.00 52.23 N ATOM 433 CD2 HIS A 63 -13.757 -9.189 3.079 1.00 30.24 C ATOM 434 CE1 HIS A 63 -14.744 -11.141 3.047 1.00 43.41 C ATOM 435 NE2 HIS A 63 -14.683 -9.994 3.692 1.00 40.44 N ATOM 0 H HIS A 63 -13.436 -8.818 -1.084 1.00 51.12 H new ATOM 0 HA HIS A 63 -12.643 -7.456 1.355 1.00 1.21 H new ATOM 0 HB2 HIS A 63 -12.257 -10.208 0.195 1.00 72.23 H new ATOM 0 HB3 HIS A 63 -11.220 -9.666 1.500 1.00 72.23 H new ATOM 0 HD2 HIS A 63 -13.480 -8.188 3.376 1.00 30.24 H new ATOM 0 HE1 HIS A 63 -15.385 -11.973 3.299 1.00 43.41 H new ATOM 0 HE2 HIS A 63 -15.234 -9.745 4.513 1.00 40.44 H new ATOM 444 N TYR A 64 -10.720 -6.284 0.129 1.00 43.30 N ATOM 445 CA TYR A 64 -9.435 -5.719 -0.268 1.00 41.40 C ATOM 446 C TYR A 64 -8.333 -6.142 0.717 1.00 53.55 C ATOM 447 O TYR A 64 -8.099 -5.511 1.746 1.00 52.40 O ATOM 448 CB TYR A 64 -9.514 -4.187 -0.415 1.00 32.43 C ATOM 449 CG TYR A 64 -9.700 -3.410 0.881 1.00 13.42 C ATOM 450 CD1 TYR A 64 -10.916 -3.410 1.554 1.00 11.34 C ATOM 451 CD2 TYR A 64 -8.653 -2.672 1.427 1.00 70.12 C ATOM 452 CE1 TYR A 64 -11.083 -2.698 2.727 1.00 24.45 C ATOM 453 CE2 TYR A 64 -8.814 -1.960 2.597 1.00 11.52 C ATOM 454 CZ TYR A 64 -10.031 -1.976 3.246 1.00 60.20 C ATOM 455 OH TYR A 64 -10.197 -1.267 4.412 1.00 4.21 O ATOM 0 H TYR A 64 -11.405 -5.603 0.456 1.00 43.30 H new ATOM 0 HA TYR A 64 -9.177 -6.117 -1.249 1.00 41.40 H new ATOM 0 HB2 TYR A 64 -8.601 -3.839 -0.898 1.00 32.43 H new ATOM 0 HB3 TYR A 64 -10.340 -3.946 -1.084 1.00 32.43 H new ATOM 0 HD1 TYR A 64 -11.744 -3.976 1.154 1.00 11.34 H new ATOM 0 HD2 TYR A 64 -7.697 -2.657 0.925 1.00 70.12 H new ATOM 0 HE1 TYR A 64 -12.036 -2.708 3.235 1.00 24.45 H new ATOM 0 HE2 TYR A 64 -7.990 -1.392 3.004 1.00 11.52 H new ATOM 0 HH TYR A 64 -9.359 -0.814 4.642 1.00 4.21 H new ATOM 465 N VAL A 65 -7.695 -7.261 0.417 1.00 61.41 N ATOM 466 CA VAL A 65 -6.569 -7.734 1.211 1.00 61.45 C ATOM 467 C VAL A 65 -5.269 -7.467 0.443 1.00 34.41 C ATOM 468 O VAL A 65 -4.981 -8.121 -0.564 1.00 31.22 O ATOM 469 CB VAL A 65 -6.719 -9.244 1.536 1.00 3.45 C ATOM 470 CG1 VAL A 65 -5.580 -9.729 2.435 1.00 72.21 C ATOM 471 CG2 VAL A 65 -8.090 -9.527 2.172 1.00 3.00 C ATOM 0 H VAL A 65 -7.937 -7.861 -0.372 1.00 61.41 H new ATOM 0 HA VAL A 65 -6.544 -7.197 2.159 1.00 61.45 H new ATOM 0 HB VAL A 65 -6.659 -9.801 0.601 1.00 3.45 H new ATOM 0 HG11 VAL A 65 -5.710 -10.790 2.647 1.00 72.21 H new ATOM 0 HG12 VAL A 65 -4.627 -9.574 1.930 1.00 72.21 H new ATOM 0 HG13 VAL A 65 -5.590 -9.169 3.370 1.00 72.21 H new ATOM 0 HG21 VAL A 65 -8.176 -10.591 2.393 1.00 3.00 H new ATOM 0 HG22 VAL A 65 -8.188 -8.956 3.095 1.00 3.00 H new ATOM 0 HG23 VAL A 65 -8.880 -9.235 1.480 1.00 3.00 H new ATOM 481 N SER A 66 -4.494 -6.498 0.923 1.00 3.12 N ATOM 482 CA SER A 66 -3.334 -5.987 0.176 1.00 14.53 C ATOM 483 C SER A 66 -2.027 -6.712 0.533 1.00 63.32 C ATOM 484 O SER A 66 -1.960 -7.473 1.499 1.00 24.30 O ATOM 485 CB SER A 66 -3.176 -4.480 0.423 1.00 5.30 C ATOM 486 OG SER A 66 -2.030 -3.967 -0.238 1.00 4.11 O ATOM 0 H SER A 66 -4.643 -6.047 1.826 1.00 3.12 H new ATOM 0 HA SER A 66 -3.527 -6.177 -0.880 1.00 14.53 H new ATOM 0 HB2 SER A 66 -4.066 -3.957 0.072 1.00 5.30 H new ATOM 0 HB3 SER A 66 -3.096 -4.291 1.494 1.00 5.30 H new ATOM 0 HG SER A 66 -1.339 -3.754 0.423 1.00 4.11 H new ATOM 492 N THR A 67 -0.986 -6.453 -0.260 1.00 43.55 N ATOM 493 CA THR A 67 0.328 -7.091 -0.086 1.00 15.34 C ATOM 494 C THR A 67 1.471 -6.082 -0.303 1.00 75.53 C ATOM 495 O THR A 67 1.449 -5.311 -1.261 1.00 51.33 O ATOM 496 CB THR A 67 0.534 -8.267 -1.080 1.00 41.20 C ATOM 497 OG1 THR A 67 0.438 -7.791 -2.434 1.00 13.41 O ATOM 498 CG2 THR A 67 -0.491 -9.378 -0.855 1.00 64.45 C ATOM 0 H THR A 67 -1.026 -5.797 -1.040 1.00 43.55 H new ATOM 0 HA THR A 67 0.349 -7.468 0.936 1.00 15.34 H new ATOM 0 HB THR A 67 1.528 -8.679 -0.904 1.00 41.20 H new ATOM 0 HG1 THR A 67 0.571 -8.538 -3.054 1.00 13.41 H new ATOM 0 HG21 THR A 67 -0.317 -10.184 -1.568 1.00 64.45 H new ATOM 0 HG22 THR A 67 -0.393 -9.764 0.160 1.00 64.45 H new ATOM 0 HG23 THR A 67 -1.496 -8.980 -0.996 1.00 64.45 H new ATOM 506 N PRO A 68 2.486 -6.067 0.582 1.00 75.25 N ATOM 507 CA PRO A 68 3.670 -5.210 0.406 1.00 1.41 C ATOM 508 C PRO A 68 4.635 -5.757 -0.663 1.00 14.24 C ATOM 509 O PRO A 68 4.914 -6.955 -0.705 1.00 51.51 O ATOM 510 CB PRO A 68 4.323 -5.240 1.793 1.00 21.24 C ATOM 511 CG PRO A 68 3.931 -6.564 2.366 1.00 42.42 C ATOM 512 CD PRO A 68 2.559 -6.871 1.819 1.00 50.02 C ATOM 0 HA PRO A 68 3.411 -4.209 0.061 1.00 1.41 H new ATOM 0 HB2 PRO A 68 5.406 -5.143 1.723 1.00 21.24 H new ATOM 0 HB3 PRO A 68 3.969 -4.418 2.416 1.00 21.24 H new ATOM 0 HG2 PRO A 68 4.645 -7.337 2.082 1.00 42.42 H new ATOM 0 HG3 PRO A 68 3.916 -6.528 3.455 1.00 42.42 H new ATOM 0 HD2 PRO A 68 2.439 -7.935 1.613 1.00 50.02 H new ATOM 0 HD3 PRO A 68 1.776 -6.593 2.524 1.00 50.02 H new ATOM 520 N LYS A 69 5.145 -4.879 -1.526 1.00 52.32 N ATOM 521 CA LYS A 69 6.089 -5.293 -2.575 1.00 25.42 C ATOM 522 C LYS A 69 7.539 -5.212 -2.077 1.00 62.13 C ATOM 523 O LYS A 69 7.895 -4.312 -1.317 1.00 14.21 O ATOM 524 CB LYS A 69 5.938 -4.416 -3.826 1.00 44.15 C ATOM 525 CG LYS A 69 4.537 -4.416 -4.438 1.00 4.14 C ATOM 526 CD LYS A 69 4.510 -3.657 -5.764 1.00 5.01 C ATOM 527 CE LYS A 69 3.089 -3.425 -6.271 1.00 72.42 C ATOM 528 NZ LYS A 69 2.322 -4.690 -6.440 1.00 71.02 N ATOM 0 H LYS A 69 4.925 -3.883 -1.524 1.00 52.32 H new ATOM 0 HA LYS A 69 5.856 -6.327 -2.829 1.00 25.42 H new ATOM 0 HB2 LYS A 69 6.208 -3.392 -3.570 1.00 44.15 H new ATOM 0 HB3 LYS A 69 6.649 -4.755 -4.579 1.00 44.15 H new ATOM 0 HG2 LYS A 69 4.208 -5.443 -4.598 1.00 4.14 H new ATOM 0 HG3 LYS A 69 3.834 -3.960 -3.741 1.00 4.14 H new ATOM 0 HD2 LYS A 69 5.010 -2.697 -5.640 1.00 5.01 H new ATOM 0 HD3 LYS A 69 5.073 -4.216 -6.511 1.00 5.01 H new ATOM 0 HE2 LYS A 69 2.561 -2.776 -5.573 1.00 72.42 H new ATOM 0 HE3 LYS A 69 3.130 -2.900 -7.225 1.00 72.42 H new ATOM 0 HZ1 LYS A 69 1.304 -4.478 -6.468 1.00 71.02 H new ATOM 0 HZ2 LYS A 69 2.604 -5.151 -7.328 1.00 71.02 H new ATOM 0 HZ3 LYS A 69 2.521 -5.326 -5.642 1.00 71.02 H new ATOM 542 N ASP A 70 8.373 -6.155 -2.507 1.00 64.41 N ATOM 543 CA ASP A 70 9.796 -6.134 -2.166 1.00 65.32 C ATOM 544 C ASP A 70 10.551 -5.134 -3.061 1.00 12.04 C ATOM 545 O ASP A 70 10.904 -5.437 -4.205 1.00 60.33 O ATOM 546 CB ASP A 70 10.399 -7.541 -2.294 1.00 23.34 C ATOM 547 CG ASP A 70 11.855 -7.585 -1.862 1.00 44.44 C ATOM 548 OD1 ASP A 70 12.159 -7.114 -0.747 1.00 33.23 O ATOM 549 OD2 ASP A 70 12.695 -8.101 -2.625 1.00 5.05 O ATOM 0 H ASP A 70 8.091 -6.942 -3.091 1.00 64.41 H new ATOM 0 HA ASP A 70 9.899 -5.810 -1.130 1.00 65.32 H new ATOM 0 HB2 ASP A 70 9.821 -8.238 -1.688 1.00 23.34 H new ATOM 0 HB3 ASP A 70 10.319 -7.876 -3.328 1.00 23.34 H new ATOM 554 N ILE A 71 10.768 -3.932 -2.538 1.00 14.50 N ATOM 555 CA ILE A 71 11.434 -2.866 -3.291 1.00 43.01 C ATOM 556 C ILE A 71 12.961 -2.909 -3.095 1.00 4.24 C ATOM 557 O ILE A 71 13.451 -2.937 -1.961 1.00 64.03 O ATOM 558 CB ILE A 71 10.890 -1.474 -2.872 1.00 64.10 C ATOM 559 CG1 ILE A 71 9.358 -1.434 -3.036 1.00 22.32 C ATOM 560 CG2 ILE A 71 11.552 -0.363 -3.690 1.00 21.31 C ATOM 561 CD1 ILE A 71 8.724 -0.126 -2.608 1.00 1.33 C ATOM 0 H ILE A 71 10.493 -3.667 -1.592 1.00 14.50 H new ATOM 0 HA ILE A 71 11.218 -3.030 -4.347 1.00 43.01 H new ATOM 0 HB ILE A 71 11.133 -1.307 -1.823 1.00 64.10 H new ATOM 0 HG12 ILE A 71 9.110 -1.621 -4.081 1.00 22.32 H new ATOM 0 HG13 ILE A 71 8.920 -2.245 -2.455 1.00 22.32 H new ATOM 0 HG21 ILE A 71 11.155 0.603 -3.379 1.00 21.31 H new ATOM 0 HG22 ILE A 71 12.629 -0.383 -3.526 1.00 21.31 H new ATOM 0 HG23 ILE A 71 11.344 -0.517 -4.749 1.00 21.31 H new ATOM 0 HD11 ILE A 71 7.645 -0.179 -2.755 1.00 1.33 H new ATOM 0 HD12 ILE A 71 8.938 0.055 -1.555 1.00 1.33 H new ATOM 0 HD13 ILE A 71 9.132 0.689 -3.206 1.00 1.33 H new ATOM 573 N PRO A 72 13.738 -2.925 -4.200 1.00 3.24 N ATOM 574 CA PRO A 72 15.210 -2.966 -4.135 1.00 23.12 C ATOM 575 C PRO A 72 15.811 -1.737 -3.426 1.00 63.43 C ATOM 576 O PRO A 72 15.728 -0.612 -3.925 1.00 30.22 O ATOM 577 CB PRO A 72 15.635 -3.010 -5.613 1.00 20.54 C ATOM 578 CG PRO A 72 14.462 -2.481 -6.369 1.00 75.22 C ATOM 579 CD PRO A 72 13.250 -2.914 -5.594 1.00 3.11 C ATOM 0 HA PRO A 72 15.565 -3.817 -3.553 1.00 23.12 H new ATOM 0 HB2 PRO A 72 16.523 -2.402 -5.786 1.00 20.54 H new ATOM 0 HB3 PRO A 72 15.879 -4.026 -5.923 1.00 20.54 H new ATOM 0 HG2 PRO A 72 14.507 -1.395 -6.451 1.00 75.22 H new ATOM 0 HG3 PRO A 72 14.440 -2.877 -7.384 1.00 75.22 H new ATOM 0 HD2 PRO A 72 12.418 -2.222 -5.725 1.00 3.11 H new ATOM 0 HD3 PRO A 72 12.900 -3.897 -5.907 1.00 3.11 H new ATOM 587 N GLY A 73 16.402 -1.956 -2.251 1.00 71.42 N ATOM 588 CA GLY A 73 17.012 -0.867 -1.494 1.00 2.23 C ATOM 589 C GLY A 73 16.044 -0.176 -0.538 1.00 1.23 C ATOM 590 O GLY A 73 16.364 0.871 0.027 1.00 72.13 O ATOM 0 H GLY A 73 16.470 -2.872 -1.807 1.00 71.42 H new ATOM 0 HA2 GLY A 73 17.856 -1.258 -0.925 1.00 2.23 H new ATOM 0 HA3 GLY A 73 17.411 -0.130 -2.190 1.00 2.23 H new ATOM 594 N TYR A 74 14.853 -0.750 -0.360 1.00 5.34 N ATOM 595 CA TYR A 74 13.858 -0.201 0.573 1.00 11.12 C ATOM 596 C TYR A 74 13.239 -1.281 1.475 1.00 54.43 C ATOM 597 O TYR A 74 13.003 -2.414 1.053 1.00 12.50 O ATOM 598 CB TYR A 74 12.759 0.553 -0.186 1.00 3.32 C ATOM 599 CG TYR A 74 13.182 1.940 -0.626 1.00 64.43 C ATOM 600 CD1 TYR A 74 13.881 2.139 -1.811 1.00 15.13 C ATOM 601 CD2 TYR A 74 12.887 3.055 0.156 1.00 74.32 C ATOM 602 CE1 TYR A 74 14.271 3.401 -2.201 1.00 53.02 C ATOM 603 CE2 TYR A 74 13.273 4.321 -0.232 1.00 4.33 C ATOM 604 CZ TYR A 74 13.966 4.490 -1.411 1.00 4.04 C ATOM 605 OH TYR A 74 14.355 5.750 -1.809 1.00 3.04 O ATOM 0 H TYR A 74 14.551 -1.594 -0.847 1.00 5.34 H new ATOM 0 HA TYR A 74 14.387 0.497 1.222 1.00 11.12 H new ATOM 0 HB2 TYR A 74 12.469 -0.026 -1.062 1.00 3.32 H new ATOM 0 HB3 TYR A 74 11.877 0.634 0.450 1.00 3.32 H new ATOM 0 HD1 TYR A 74 14.122 1.291 -2.435 1.00 15.13 H new ATOM 0 HD2 TYR A 74 12.347 2.926 1.082 1.00 74.32 H new ATOM 0 HE1 TYR A 74 14.815 3.538 -3.124 1.00 53.02 H new ATOM 0 HE2 TYR A 74 13.034 5.175 0.385 1.00 4.33 H new ATOM 0 HH TYR A 74 14.063 6.408 -1.144 1.00 3.04 H new ATOM 615 N LYS A 75 12.987 -0.904 2.725 1.00 51.34 N ATOM 616 CA LYS A 75 12.456 -1.816 3.745 1.00 41.23 C ATOM 617 C LYS A 75 11.108 -1.312 4.298 1.00 53.21 C ATOM 618 O LYS A 75 11.003 -0.167 4.733 1.00 41.40 O ATOM 619 CB LYS A 75 13.474 -1.919 4.890 1.00 53.33 C ATOM 620 CG LYS A 75 13.243 -3.085 5.842 1.00 65.40 C ATOM 621 CD LYS A 75 14.349 -3.162 6.893 1.00 61.44 C ATOM 622 CE LYS A 75 14.235 -4.415 7.749 1.00 65.43 C ATOM 623 NZ LYS A 75 15.342 -4.525 8.738 1.00 15.11 N ATOM 0 H LYS A 75 13.144 0.045 3.065 1.00 51.34 H new ATOM 0 HA LYS A 75 12.289 -2.793 3.291 1.00 41.23 H new ATOM 0 HB2 LYS A 75 14.473 -2.008 4.463 1.00 53.33 H new ATOM 0 HB3 LYS A 75 13.453 -0.991 5.461 1.00 53.33 H new ATOM 0 HG2 LYS A 75 12.277 -2.972 6.334 1.00 65.40 H new ATOM 0 HG3 LYS A 75 13.207 -4.017 5.278 1.00 65.40 H new ATOM 0 HD2 LYS A 75 15.320 -3.148 6.399 1.00 61.44 H new ATOM 0 HD3 LYS A 75 14.304 -2.281 7.533 1.00 61.44 H new ATOM 0 HE2 LYS A 75 13.280 -4.408 8.275 1.00 65.43 H new ATOM 0 HE3 LYS A 75 14.237 -5.294 7.105 1.00 65.43 H new ATOM 0 HZ1 LYS A 75 15.222 -5.393 9.298 1.00 15.11 H new ATOM 0 HZ2 LYS A 75 16.253 -4.559 8.237 1.00 15.11 H new ATOM 0 HZ3 LYS A 75 15.325 -3.700 9.371 1.00 15.11 H new ATOM 637 N LEU A 76 10.082 -2.163 4.289 1.00 53.23 N ATOM 638 CA LEU A 76 8.770 -1.788 4.837 1.00 13.02 C ATOM 639 C LEU A 76 8.842 -1.575 6.360 1.00 63.24 C ATOM 640 O LEU A 76 9.353 -2.424 7.089 1.00 23.32 O ATOM 641 CB LEU A 76 7.727 -2.869 4.513 1.00 11.44 C ATOM 642 CG LEU A 76 6.302 -2.572 5.007 1.00 64.14 C ATOM 643 CD1 LEU A 76 5.715 -1.361 4.283 1.00 11.52 C ATOM 644 CD2 LEU A 76 5.408 -3.797 4.846 1.00 23.22 C ATOM 0 H LEU A 76 10.128 -3.110 3.913 1.00 53.23 H new ATOM 0 HA LEU A 76 8.472 -0.848 4.372 1.00 13.02 H new ATOM 0 HB2 LEU A 76 7.698 -3.011 3.433 1.00 11.44 H new ATOM 0 HB3 LEU A 76 8.057 -3.812 4.949 1.00 11.44 H new ATOM 0 HG LEU A 76 6.353 -2.331 6.069 1.00 64.14 H new ATOM 0 HD11 LEU A 76 4.706 -1.171 4.650 1.00 11.52 H new ATOM 0 HD12 LEU A 76 6.339 -0.487 4.470 1.00 11.52 H new ATOM 0 HD13 LEU A 76 5.680 -1.559 3.212 1.00 11.52 H new ATOM 0 HD21 LEU A 76 4.404 -3.564 5.202 1.00 23.22 H new ATOM 0 HD22 LEU A 76 5.364 -4.079 3.794 1.00 23.22 H new ATOM 0 HD23 LEU A 76 5.816 -4.624 5.427 1.00 23.22 H new ATOM 656 N ARG A 77 8.331 -0.440 6.836 1.00 54.35 N ATOM 657 CA ARG A 77 8.323 -0.143 8.278 1.00 25.45 C ATOM 658 C ARG A 77 7.055 -0.684 8.964 1.00 31.43 C ATOM 659 O ARG A 77 7.123 -1.261 10.052 1.00 54.04 O ATOM 660 CB ARG A 77 8.445 1.367 8.525 1.00 45.45 C ATOM 661 CG ARG A 77 7.318 2.192 7.913 1.00 4.51 C ATOM 662 CD ARG A 77 7.384 3.651 8.340 1.00 41.00 C ATOM 663 NE ARG A 77 8.635 4.292 7.939 1.00 3.14 N ATOM 664 CZ ARG A 77 8.831 5.581 7.964 1.00 51.43 C ATOM 665 NH1 ARG A 77 7.896 6.382 8.352 1.00 15.02 N ATOM 666 NH2 ARG A 77 9.972 6.067 7.608 1.00 22.42 N ATOM 0 H ARG A 77 7.918 0.288 6.253 1.00 54.35 H new ATOM 0 HA ARG A 77 9.186 -0.646 8.714 1.00 25.45 H new ATOM 0 HB2 ARG A 77 8.470 1.547 9.600 1.00 45.45 H new ATOM 0 HB3 ARG A 77 9.396 1.715 8.121 1.00 45.45 H new ATOM 0 HG2 ARG A 77 7.372 2.129 6.826 1.00 4.51 H new ATOM 0 HG3 ARG A 77 6.358 1.770 8.210 1.00 4.51 H new ATOM 0 HD2 ARG A 77 6.545 4.193 7.904 1.00 41.00 H new ATOM 0 HD3 ARG A 77 7.277 3.715 9.423 1.00 41.00 H new ATOM 0 HE ARG A 77 9.399 3.696 7.621 1.00 3.14 H new ATOM 0 HH11 ARG A 77 6.993 6.008 8.643 1.00 15.02 H new ATOM 0 HH12 ARG A 77 8.061 7.389 8.367 1.00 15.02 H new ATOM 0 HH21 ARG A 77 10.721 5.443 7.307 1.00 22.42 H new ATOM 0 HH22 ARG A 77 10.125 7.075 7.628 1.00 22.42 H new ATOM 680 N GLU A 78 5.899 -0.498 8.329 1.00 43.03 N ATOM 681 CA GLU A 78 4.622 -0.928 8.913 1.00 22.12 C ATOM 682 C GLU A 78 3.584 -1.252 7.835 1.00 35.22 C ATOM 683 O GLU A 78 3.680 -0.786 6.698 1.00 20.45 O ATOM 684 CB GLU A 78 4.048 0.167 9.829 1.00 44.12 C ATOM 685 CG GLU A 78 3.650 1.450 9.091 1.00 24.25 C ATOM 686 CD GLU A 78 2.807 2.388 9.947 1.00 23.03 C ATOM 687 OE1 GLU A 78 3.384 3.200 10.698 1.00 63.32 O ATOM 688 OE2 GLU A 78 1.560 2.305 9.886 1.00 70.22 O ATOM 0 H GLU A 78 5.816 -0.055 7.414 1.00 43.03 H new ATOM 0 HA GLU A 78 4.828 -1.830 9.489 1.00 22.12 H new ATOM 0 HB2 GLU A 78 3.174 -0.228 10.347 1.00 44.12 H new ATOM 0 HB3 GLU A 78 4.787 0.413 10.592 1.00 44.12 H new ATOM 0 HG2 GLU A 78 4.551 1.972 8.768 1.00 24.25 H new ATOM 0 HG3 GLU A 78 3.093 1.188 8.191 1.00 24.25 H new ATOM 695 N ILE A 79 2.591 -2.053 8.206 1.00 51.43 N ATOM 696 CA ILE A 79 1.419 -2.283 7.363 1.00 61.45 C ATOM 697 C ILE A 79 0.241 -1.440 7.875 1.00 5.43 C ATOM 698 O ILE A 79 -0.211 -1.623 9.011 1.00 61.11 O ATOM 699 CB ILE A 79 1.026 -3.782 7.339 1.00 1.42 C ATOM 700 CG1 ILE A 79 2.163 -4.611 6.723 1.00 12.32 C ATOM 701 CG2 ILE A 79 -0.275 -3.995 6.566 1.00 14.33 C ATOM 702 CD1 ILE A 79 1.907 -6.104 6.723 1.00 3.40 C ATOM 0 H ILE A 79 2.573 -2.558 9.092 1.00 51.43 H new ATOM 0 HA ILE A 79 1.668 -1.986 6.344 1.00 61.45 H new ATOM 0 HB ILE A 79 0.862 -4.113 8.364 1.00 1.42 H new ATOM 0 HG12 ILE A 79 2.325 -4.281 5.697 1.00 12.32 H new ATOM 0 HG13 ILE A 79 3.083 -4.411 7.272 1.00 12.32 H new ATOM 0 HG21 ILE A 79 -0.528 -5.055 6.564 1.00 14.33 H new ATOM 0 HG22 ILE A 79 -1.077 -3.431 7.042 1.00 14.33 H new ATOM 0 HG23 ILE A 79 -0.149 -3.651 5.540 1.00 14.33 H new ATOM 0 HD11 ILE A 79 2.755 -6.619 6.272 1.00 3.40 H new ATOM 0 HD12 ILE A 79 1.776 -6.451 7.748 1.00 3.40 H new ATOM 0 HD13 ILE A 79 1.006 -6.319 6.149 1.00 3.40 H new ATOM 714 N PRO A 80 -0.245 -0.480 7.064 1.00 31.40 N ATOM 715 CA PRO A 80 -1.347 0.414 7.457 1.00 32.14 C ATOM 716 C PRO A 80 -2.562 -0.338 8.030 1.00 10.30 C ATOM 717 O PRO A 80 -3.014 -1.337 7.468 1.00 32.41 O ATOM 718 CB PRO A 80 -1.717 1.144 6.146 1.00 44.53 C ATOM 719 CG PRO A 80 -0.960 0.441 5.062 1.00 60.52 C ATOM 720 CD PRO A 80 0.244 -0.176 5.715 1.00 32.30 C ATOM 0 HA PRO A 80 -1.044 1.087 8.259 1.00 32.14 H new ATOM 0 HB2 PRO A 80 -2.791 1.102 5.964 1.00 44.53 H new ATOM 0 HB3 PRO A 80 -1.443 2.198 6.194 1.00 44.53 H new ATOM 0 HG2 PRO A 80 -1.578 -0.322 4.589 1.00 60.52 H new ATOM 0 HG3 PRO A 80 -0.662 1.140 4.281 1.00 60.52 H new ATOM 0 HD2 PRO A 80 0.574 -1.073 5.192 1.00 32.30 H new ATOM 0 HD3 PRO A 80 1.090 0.510 5.736 1.00 32.30 H new ATOM 728 N HIS A 81 -3.107 0.171 9.139 1.00 44.44 N ATOM 729 CA HIS A 81 -4.226 -0.481 9.845 1.00 41.51 C ATOM 730 C HIS A 81 -5.506 -0.597 8.985 1.00 71.22 C ATOM 731 O HIS A 81 -6.532 -1.083 9.454 1.00 62.45 O ATOM 732 CB HIS A 81 -4.535 0.270 11.153 1.00 24.31 C ATOM 733 CG HIS A 81 -5.024 1.680 10.960 1.00 55.21 C ATOM 734 ND1 HIS A 81 -4.184 2.772 10.895 1.00 20.31 N ATOM 735 CD2 HIS A 81 -6.281 2.175 10.831 1.00 23.11 C ATOM 736 CE1 HIS A 81 -4.898 3.868 10.732 1.00 32.00 C ATOM 737 NE2 HIS A 81 -6.171 3.536 10.692 1.00 71.42 N ATOM 0 H HIS A 81 -2.792 1.038 9.573 1.00 44.44 H new ATOM 0 HA HIS A 81 -3.905 -1.499 10.066 1.00 41.51 H new ATOM 0 HB2 HIS A 81 -5.287 -0.289 11.710 1.00 24.31 H new ATOM 0 HB3 HIS A 81 -3.634 0.292 11.767 1.00 24.31 H new ATOM 0 HD2 HIS A 81 -7.198 1.604 10.837 1.00 23.11 H new ATOM 0 HE1 HIS A 81 -4.505 4.870 10.646 1.00 32.00 H new ATOM 0 HE2 HIS A 81 -6.949 4.185 10.576 1.00 71.42 H new ATOM 746 N ASN A 82 -5.444 -0.133 7.737 1.00 41.02 N ATOM 747 CA ASN A 82 -6.565 -0.261 6.798 1.00 34.45 C ATOM 748 C ASN A 82 -6.131 -0.985 5.509 1.00 11.32 C ATOM 749 O ASN A 82 -6.709 -0.769 4.445 1.00 33.31 O ATOM 750 CB ASN A 82 -7.129 1.128 6.464 1.00 41.13 C ATOM 751 CG ASN A 82 -6.098 2.039 5.819 1.00 2.14 C ATOM 752 OD1 ASN A 82 -5.386 2.772 6.496 1.00 62.02 O ATOM 753 ND2 ASN A 82 -6.001 1.991 4.505 1.00 64.35 N ATOM 0 H ASN A 82 -4.626 0.337 7.349 1.00 41.02 H new ATOM 0 HA ASN A 82 -7.343 -0.859 7.273 1.00 34.45 H new ATOM 0 HB2 ASN A 82 -7.981 1.018 5.793 1.00 41.13 H new ATOM 0 HB3 ASN A 82 -7.500 1.594 7.377 1.00 41.13 H new ATOM 0 HD21 ASN A 82 -5.318 2.575 4.022 1.00 64.35 H new ATOM 0 HD22 ASN A 82 -6.609 1.370 3.971 1.00 64.35 H new ATOM 760 N ALA A 83 -5.109 -1.838 5.614 1.00 30.22 N ATOM 761 CA ALA A 83 -4.599 -2.597 4.459 1.00 52.25 C ATOM 762 C ALA A 83 -5.437 -3.856 4.167 1.00 64.33 C ATOM 763 O ALA A 83 -5.380 -4.406 3.064 1.00 34.40 O ATOM 764 CB ALA A 83 -3.143 -2.981 4.694 1.00 1.21 C ATOM 0 H ALA A 83 -4.615 -2.024 6.487 1.00 30.22 H new ATOM 0 HA ALA A 83 -4.675 -1.950 3.585 1.00 52.25 H new ATOM 0 HB1 ALA A 83 -2.772 -3.542 3.836 1.00 1.21 H new ATOM 0 HB2 ALA A 83 -2.545 -2.079 4.824 1.00 1.21 H new ATOM 0 HB3 ALA A 83 -3.069 -3.597 5.590 1.00 1.21 H new ATOM 770 N THR A 84 -6.193 -4.320 5.165 1.00 14.15 N ATOM 771 CA THR A 84 -7.059 -5.505 5.012 1.00 43.40 C ATOM 772 C THR A 84 -8.480 -5.218 5.511 1.00 45.33 C ATOM 773 O THR A 84 -8.674 -4.449 6.456 1.00 74.30 O ATOM 774 CB THR A 84 -6.517 -6.730 5.795 1.00 25.00 C ATOM 775 OG1 THR A 84 -6.636 -6.509 7.214 1.00 52.22 O ATOM 776 CG2 THR A 84 -5.060 -7.013 5.440 1.00 10.30 C ATOM 0 H THR A 84 -6.227 -3.896 6.092 1.00 14.15 H new ATOM 0 HA THR A 84 -7.070 -5.734 3.946 1.00 43.40 H new ATOM 0 HB THR A 84 -7.115 -7.596 5.512 1.00 25.00 H new ATOM 0 HG1 THR A 84 -6.292 -7.290 7.697 1.00 52.22 H new ATOM 0 HG21 THR A 84 -4.709 -7.877 6.005 1.00 10.30 H new ATOM 0 HG22 THR A 84 -4.979 -7.220 4.373 1.00 10.30 H new ATOM 0 HG23 THR A 84 -4.450 -6.145 5.689 1.00 10.30 H new ATOM 784 N GLY A 85 -9.476 -5.836 4.878 1.00 4.52 N ATOM 785 CA GLY A 85 -10.861 -5.664 5.312 1.00 52.41 C ATOM 786 C GLY A 85 -11.872 -5.855 4.187 1.00 32.12 C ATOM 787 O GLY A 85 -11.703 -6.719 3.326 1.00 1.44 O ATOM 0 H GLY A 85 -9.353 -6.452 4.074 1.00 4.52 H new ATOM 0 HA2 GLY A 85 -11.076 -6.375 6.109 1.00 52.41 H new ATOM 0 HA3 GLY A 85 -10.981 -4.666 5.734 1.00 52.41 H new ATOM 791 N ASN A 86 -12.930 -5.046 4.197 1.00 44.10 N ATOM 792 CA ASN A 86 -13.965 -5.096 3.165 1.00 22.14 C ATOM 793 C ASN A 86 -14.274 -3.682 2.658 1.00 52.51 C ATOM 794 O ASN A 86 -14.429 -2.756 3.451 1.00 30.40 O ATOM 795 CB ASN A 86 -15.246 -5.767 3.693 1.00 54.23 C ATOM 796 CG ASN A 86 -15.863 -5.072 4.902 1.00 62.40 C ATOM 797 OD1 ASN A 86 -15.060 -4.739 5.892 1.00 10.42 O flip ATOM 798 ND2 ASN A 86 -17.074 -4.899 4.974 1.00 34.12 N flip ATOM 0 H ASN A 86 -13.094 -4.341 4.916 1.00 44.10 H new ATOM 0 HA ASN A 86 -13.589 -5.696 2.337 1.00 22.14 H new ATOM 0 HB2 ASN A 86 -15.983 -5.799 2.891 1.00 54.23 H new ATOM 0 HB3 ASN A 86 -15.019 -6.800 3.958 1.00 54.23 H new ATOM 0 HD21 ASN A 86 -17.674 -5.165 4.194 1.00 34.12 H new ATOM 0 HD22 ASN A 86 -17.481 -4.489 5.814 1.00 34.12 H new ATOM 805 N ILE A 87 -14.341 -3.511 1.336 1.00 22.03 N ATOM 806 CA ILE A 87 -14.571 -2.190 0.747 1.00 72.23 C ATOM 807 C ILE A 87 -15.947 -1.637 1.137 1.00 41.53 C ATOM 808 O ILE A 87 -16.963 -1.942 0.510 1.00 3.53 O ATOM 809 CB ILE A 87 -14.451 -2.209 -0.800 1.00 63.42 C ATOM 810 CG1 ILE A 87 -13.108 -2.817 -1.237 1.00 33.01 C ATOM 811 CG2 ILE A 87 -14.598 -0.792 -1.356 1.00 54.15 C ATOM 812 CD1 ILE A 87 -12.896 -2.822 -2.739 1.00 35.13 C ATOM 0 H ILE A 87 -14.240 -4.265 0.657 1.00 22.03 H new ATOM 0 HA ILE A 87 -13.793 -1.540 1.147 1.00 72.23 H new ATOM 0 HB ILE A 87 -15.252 -2.831 -1.200 1.00 63.42 H new ATOM 0 HG12 ILE A 87 -12.298 -2.259 -0.767 1.00 33.01 H new ATOM 0 HG13 ILE A 87 -13.046 -3.841 -0.868 1.00 33.01 H new ATOM 0 HG21 ILE A 87 -14.512 -0.817 -2.442 1.00 54.15 H new ATOM 0 HG22 ILE A 87 -15.573 -0.391 -1.078 1.00 54.15 H new ATOM 0 HG23 ILE A 87 -13.814 -0.157 -0.944 1.00 54.15 H new ATOM 0 HD11 ILE A 87 -11.927 -3.266 -2.968 1.00 35.13 H new ATOM 0 HD12 ILE A 87 -13.684 -3.405 -3.216 1.00 35.13 H new ATOM 0 HD13 ILE A 87 -12.924 -1.799 -3.114 1.00 35.13 H new ATOM 824 N THR A 88 -15.965 -0.839 2.194 1.00 23.32 N ATOM 825 CA THR A 88 -17.199 -0.215 2.682 1.00 22.22 C ATOM 826 C THR A 88 -17.264 1.268 2.299 1.00 72.13 C ATOM 827 O THR A 88 -18.341 1.859 2.222 1.00 3.45 O ATOM 828 CB THR A 88 -17.318 -0.358 4.221 1.00 23.54 C ATOM 829 OG1 THR A 88 -16.182 0.241 4.867 1.00 31.01 O ATOM 830 CG2 THR A 88 -17.415 -1.830 4.620 1.00 13.35 C ATOM 0 H THR A 88 -15.135 -0.603 2.738 1.00 23.32 H new ATOM 0 HA THR A 88 -18.033 -0.734 2.209 1.00 22.22 H new ATOM 0 HB THR A 88 -18.225 0.155 4.540 1.00 23.54 H new ATOM 0 HG1 THR A 88 -16.193 1.209 4.717 1.00 31.01 H new ATOM 0 HG21 THR A 88 -17.498 -1.908 5.704 1.00 13.35 H new ATOM 0 HG22 THR A 88 -18.295 -2.276 4.156 1.00 13.35 H new ATOM 0 HG23 THR A 88 -16.522 -2.357 4.285 1.00 13.35 H new ATOM 838 N ASP A 89 -16.097 1.859 2.050 1.00 65.33 N ATOM 839 CA ASP A 89 -15.995 3.269 1.664 1.00 44.22 C ATOM 840 C ASP A 89 -15.492 3.409 0.213 1.00 2.20 C ATOM 841 O ASP A 89 -14.844 2.506 -0.319 1.00 64.43 O ATOM 842 CB ASP A 89 -15.051 3.993 2.626 1.00 43.53 C ATOM 843 CG ASP A 89 -15.503 3.857 4.070 1.00 60.44 C ATOM 844 OD1 ASP A 89 -15.090 2.887 4.741 1.00 11.45 O ATOM 845 OD2 ASP A 89 -16.289 4.706 4.534 1.00 5.14 O ATOM 0 H ASP A 89 -15.199 1.379 2.109 1.00 65.33 H new ATOM 0 HA ASP A 89 -16.986 3.720 1.719 1.00 44.22 H new ATOM 0 HB2 ASP A 89 -14.044 3.588 2.521 1.00 43.53 H new ATOM 0 HB3 ASP A 89 -15.000 5.049 2.359 1.00 43.53 H new ATOM 850 N THR A 90 -15.791 4.542 -0.423 1.00 50.30 N ATOM 851 CA THR A 90 -15.403 4.768 -1.826 1.00 15.35 C ATOM 852 C THR A 90 -14.028 5.435 -1.952 1.00 44.21 C ATOM 853 O THR A 90 -13.744 6.435 -1.293 1.00 55.45 O ATOM 854 CB THR A 90 -16.430 5.647 -2.576 1.00 12.21 C ATOM 855 OG1 THR A 90 -16.616 6.905 -1.905 1.00 53.03 O ATOM 856 CG2 THR A 90 -17.765 4.942 -2.713 1.00 15.23 C ATOM 0 H THR A 90 -16.298 5.317 0.004 1.00 50.30 H new ATOM 0 HA THR A 90 -15.367 3.776 -2.276 1.00 15.35 H new ATOM 0 HB THR A 90 -16.030 5.831 -3.573 1.00 12.21 H new ATOM 0 HG1 THR A 90 -17.268 7.445 -2.398 1.00 53.03 H new ATOM 0 HG21 THR A 90 -18.464 5.587 -3.245 1.00 15.23 H new ATOM 0 HG22 THR A 90 -17.631 4.015 -3.270 1.00 15.23 H new ATOM 0 HG23 THR A 90 -18.161 4.716 -1.723 1.00 15.23 H new ATOM 864 N GLY A 91 -13.182 4.882 -2.818 1.00 14.42 N ATOM 865 CA GLY A 91 -11.873 5.471 -3.075 1.00 63.02 C ATOM 866 C GLY A 91 -10.906 5.349 -1.899 1.00 53.04 C ATOM 867 O GLY A 91 -10.396 6.349 -1.394 1.00 42.41 O ATOM 0 H GLY A 91 -13.378 4.034 -3.349 1.00 14.42 H new ATOM 0 HA2 GLY A 91 -11.432 4.990 -3.948 1.00 63.02 H new ATOM 0 HA3 GLY A 91 -12.000 6.525 -3.322 1.00 63.02 H new ATOM 871 N ILE A 92 -10.651 4.117 -1.467 1.00 34.34 N ATOM 872 CA ILE A 92 -9.735 3.859 -0.351 1.00 21.40 C ATOM 873 C ILE A 92 -8.296 3.659 -0.852 1.00 24.11 C ATOM 874 O ILE A 92 -8.037 2.777 -1.668 1.00 1.53 O ATOM 875 CB ILE A 92 -10.172 2.600 0.447 1.00 63.13 C ATOM 876 CG1 ILE A 92 -11.625 2.745 0.941 1.00 15.24 C ATOM 877 CG2 ILE A 92 -9.228 2.349 1.624 1.00 74.15 C ATOM 878 CD1 ILE A 92 -12.153 1.518 1.664 1.00 2.55 C ATOM 0 H ILE A 92 -11.065 3.277 -1.872 1.00 34.34 H new ATOM 0 HA ILE A 92 -9.770 4.731 0.302 1.00 21.40 H new ATOM 0 HB ILE A 92 -10.121 1.741 -0.222 1.00 63.13 H new ATOM 0 HG12 ILE A 92 -11.687 3.604 1.609 1.00 15.24 H new ATOM 0 HG13 ILE A 92 -12.269 2.958 0.088 1.00 15.24 H new ATOM 0 HG21 ILE A 92 -9.553 1.463 2.169 1.00 74.15 H new ATOM 0 HG22 ILE A 92 -8.215 2.195 1.252 1.00 74.15 H new ATOM 0 HG23 ILE A 92 -9.242 3.210 2.292 1.00 74.15 H new ATOM 0 HD11 ILE A 92 -13.180 1.697 1.981 1.00 2.55 H new ATOM 0 HD12 ILE A 92 -12.124 0.660 0.993 1.00 2.55 H new ATOM 0 HD13 ILE A 92 -11.534 1.316 2.538 1.00 2.55 H new ATOM 890 N ILE A 93 -7.360 4.482 -0.380 1.00 20.25 N ATOM 891 CA ILE A 93 -5.951 4.319 -0.753 1.00 24.24 C ATOM 892 C ILE A 93 -5.113 3.764 0.411 1.00 24.13 C ATOM 893 O ILE A 93 -4.971 4.397 1.459 1.00 61.11 O ATOM 894 CB ILE A 93 -5.310 5.637 -1.257 1.00 11.23 C ATOM 895 CG1 ILE A 93 -6.145 6.239 -2.402 1.00 22.21 C ATOM 896 CG2 ILE A 93 -3.867 5.387 -1.714 1.00 52.13 C ATOM 897 CD1 ILE A 93 -5.481 7.411 -3.097 1.00 5.24 C ATOM 0 H ILE A 93 -7.546 5.260 0.254 1.00 20.25 H new ATOM 0 HA ILE A 93 -5.948 3.601 -1.573 1.00 24.24 H new ATOM 0 HB ILE A 93 -5.292 6.352 -0.434 1.00 11.23 H new ATOM 0 HG12 ILE A 93 -6.349 5.461 -3.138 1.00 22.21 H new ATOM 0 HG13 ILE A 93 -7.107 6.562 -2.005 1.00 22.21 H new ATOM 0 HG21 ILE A 93 -3.430 6.321 -2.065 1.00 52.13 H new ATOM 0 HG22 ILE A 93 -3.282 5.004 -0.878 1.00 52.13 H new ATOM 0 HG23 ILE A 93 -3.863 4.657 -2.524 1.00 52.13 H new ATOM 0 HD11 ILE A 93 -6.131 7.779 -3.891 1.00 5.24 H new ATOM 0 HD12 ILE A 93 -5.302 8.208 -2.375 1.00 5.24 H new ATOM 0 HD13 ILE A 93 -4.532 7.090 -3.525 1.00 5.24 H new ATOM 909 N VAL A 94 -4.572 2.566 0.214 1.00 51.30 N ATOM 910 CA VAL A 94 -3.668 1.934 1.174 1.00 13.11 C ATOM 911 C VAL A 94 -2.208 2.220 0.797 1.00 24.13 C ATOM 912 O VAL A 94 -1.736 1.803 -0.262 1.00 14.43 O ATOM 913 CB VAL A 94 -3.895 0.400 1.213 1.00 73.23 C ATOM 914 CG1 VAL A 94 -2.978 -0.263 2.237 1.00 72.02 C ATOM 915 CG2 VAL A 94 -5.357 0.079 1.506 1.00 2.04 C ATOM 0 H VAL A 94 -4.748 2.003 -0.618 1.00 51.30 H new ATOM 0 HA VAL A 94 -3.878 2.350 2.159 1.00 13.11 H new ATOM 0 HB VAL A 94 -3.647 -0.003 0.231 1.00 73.23 H new ATOM 0 HG11 VAL A 94 -3.158 -1.338 2.244 1.00 72.02 H new ATOM 0 HG12 VAL A 94 -1.938 -0.071 1.973 1.00 72.02 H new ATOM 0 HG13 VAL A 94 -3.182 0.145 3.227 1.00 72.02 H new ATOM 0 HG21 VAL A 94 -5.495 -1.002 1.529 1.00 2.04 H new ATOM 0 HG22 VAL A 94 -5.636 0.501 2.472 1.00 2.04 H new ATOM 0 HG23 VAL A 94 -5.987 0.508 0.727 1.00 2.04 H new ATOM 925 N ARG A 95 -1.492 2.936 1.657 1.00 64.12 N ATOM 926 CA ARG A 95 -0.105 3.308 1.365 1.00 40.13 C ATOM 927 C ARG A 95 0.894 2.613 2.290 1.00 64.31 C ATOM 928 O ARG A 95 0.874 2.792 3.506 1.00 40.30 O ATOM 929 CB ARG A 95 0.084 4.836 1.416 1.00 34.35 C ATOM 930 CG ARG A 95 0.029 5.479 0.038 1.00 74.24 C ATOM 931 CD ARG A 95 0.263 6.985 0.056 1.00 71.01 C ATOM 932 NE ARG A 95 0.142 7.528 -1.294 1.00 71.31 N ATOM 933 CZ ARG A 95 0.814 8.537 -1.772 1.00 44.35 C ATOM 934 NH1 ARG A 95 1.623 9.220 -1.027 1.00 32.11 N ATOM 935 NH2 ARG A 95 0.662 8.858 -3.013 1.00 21.21 N ATOM 0 H ARG A 95 -1.841 3.270 2.555 1.00 64.12 H new ATOM 0 HA ARG A 95 0.101 2.965 0.351 1.00 40.13 H new ATOM 0 HB2 ARG A 95 -0.689 5.273 2.048 1.00 34.35 H new ATOM 0 HB3 ARG A 95 1.043 5.064 1.881 1.00 34.35 H new ATOM 0 HG2 ARG A 95 0.777 5.011 -0.602 1.00 74.24 H new ATOM 0 HG3 ARG A 95 -0.944 5.277 -0.409 1.00 74.24 H new ATOM 0 HD2 ARG A 95 -0.460 7.465 0.716 1.00 71.01 H new ATOM 0 HD3 ARG A 95 1.253 7.202 0.456 1.00 71.01 H new ATOM 0 HE ARG A 95 -0.528 7.078 -1.918 1.00 71.31 H new ATOM 0 HH11 ARG A 95 1.744 8.972 -0.045 1.00 32.11 H new ATOM 0 HH12 ARG A 95 2.139 10.006 -1.422 1.00 32.11 H new ATOM 0 HH21 ARG A 95 0.024 8.325 -3.603 1.00 21.21 H new ATOM 0 HH22 ARG A 95 1.180 9.645 -3.403 1.00 21.21 H new ATOM 949 N TYR A 96 1.768 1.822 1.689 1.00 21.12 N ATOM 950 CA TYR A 96 2.858 1.173 2.412 1.00 33.45 C ATOM 951 C TYR A 96 4.097 2.068 2.423 1.00 10.52 C ATOM 952 O TYR A 96 4.517 2.580 1.382 1.00 70.42 O ATOM 953 CB TYR A 96 3.183 -0.180 1.775 1.00 23.33 C ATOM 954 CG TYR A 96 2.098 -1.221 1.986 1.00 2.01 C ATOM 955 CD1 TYR A 96 0.936 -1.209 1.221 1.00 62.32 C ATOM 956 CD2 TYR A 96 2.230 -2.208 2.958 1.00 74.11 C ATOM 957 CE1 TYR A 96 -0.056 -2.148 1.416 1.00 63.23 C ATOM 958 CE2 TYR A 96 1.241 -3.150 3.156 1.00 21.25 C ATOM 959 CZ TYR A 96 0.102 -3.114 2.384 1.00 63.43 C ATOM 960 OH TYR A 96 -0.880 -4.056 2.574 1.00 30.42 O ATOM 0 H TYR A 96 1.745 1.610 0.691 1.00 21.12 H new ATOM 0 HA TYR A 96 2.543 1.007 3.442 1.00 33.45 H new ATOM 0 HB2 TYR A 96 3.340 -0.041 0.705 1.00 23.33 H new ATOM 0 HB3 TYR A 96 4.120 -0.553 2.189 1.00 23.33 H new ATOM 0 HD1 TYR A 96 0.808 -0.452 0.462 1.00 62.32 H new ATOM 0 HD2 TYR A 96 3.121 -2.237 3.568 1.00 74.11 H new ATOM 0 HE1 TYR A 96 -0.951 -2.125 0.813 1.00 63.23 H new ATOM 0 HE2 TYR A 96 1.360 -3.911 3.913 1.00 21.25 H new ATOM 0 HH TYR A 96 -0.614 -4.666 3.294 1.00 30.42 H new ATOM 970 N ILE A 97 4.673 2.254 3.603 1.00 62.03 N ATOM 971 CA ILE A 97 5.801 3.169 3.778 1.00 14.43 C ATOM 972 C ILE A 97 7.129 2.398 3.906 1.00 32.42 C ATOM 973 O ILE A 97 7.275 1.534 4.777 1.00 61.34 O ATOM 974 CB ILE A 97 5.595 4.055 5.034 1.00 11.33 C ATOM 975 CG1 ILE A 97 4.130 4.539 5.131 1.00 64.02 C ATOM 976 CG2 ILE A 97 6.561 5.243 5.019 1.00 52.24 C ATOM 977 CD1 ILE A 97 3.659 5.367 3.948 1.00 4.44 C ATOM 0 H ILE A 97 4.379 1.783 4.459 1.00 62.03 H new ATOM 0 HA ILE A 97 5.849 3.804 2.893 1.00 14.43 H new ATOM 0 HB ILE A 97 5.809 3.452 5.916 1.00 11.33 H new ATOM 0 HG12 ILE A 97 3.480 3.670 5.232 1.00 64.02 H new ATOM 0 HG13 ILE A 97 4.016 5.130 6.040 1.00 64.02 H new ATOM 0 HG21 ILE A 97 6.401 5.853 5.908 1.00 52.24 H new ATOM 0 HG22 ILE A 97 7.588 4.877 5.010 1.00 52.24 H new ATOM 0 HG23 ILE A 97 6.383 5.846 4.129 1.00 52.24 H new ATOM 0 HD11 ILE A 97 2.621 5.663 4.101 1.00 4.44 H new ATOM 0 HD12 ILE A 97 4.281 6.258 3.857 1.00 4.44 H new ATOM 0 HD13 ILE A 97 3.737 4.775 3.036 1.00 4.44 H new ATOM 989 N TYR A 98 8.093 2.714 3.040 1.00 64.51 N ATOM 990 CA TYR A 98 9.386 2.018 3.028 1.00 60.43 C ATOM 991 C TYR A 98 10.546 2.954 3.396 1.00 45.53 C ATOM 992 O TYR A 98 10.690 4.040 2.836 1.00 72.43 O ATOM 993 CB TYR A 98 9.653 1.408 1.643 1.00 15.40 C ATOM 994 CG TYR A 98 8.654 0.346 1.214 1.00 71.22 C ATOM 995 CD1 TYR A 98 7.362 0.689 0.824 1.00 15.40 C ATOM 996 CD2 TYR A 98 9.007 -1.000 1.195 1.00 0.44 C ATOM 997 CE1 TYR A 98 6.456 -0.276 0.432 1.00 64.24 C ATOM 998 CE2 TYR A 98 8.105 -1.969 0.801 1.00 45.22 C ATOM 999 CZ TYR A 98 6.832 -1.602 0.420 1.00 63.35 C ATOM 1000 OH TYR A 98 5.930 -2.568 0.030 1.00 52.11 O ATOM 0 H TYR A 98 8.005 3.447 2.336 1.00 64.51 H new ATOM 0 HA TYR A 98 9.330 1.229 3.778 1.00 60.43 H new ATOM 0 HB2 TYR A 98 9.653 2.208 0.903 1.00 15.40 H new ATOM 0 HB3 TYR A 98 10.651 0.971 1.640 1.00 15.40 H new ATOM 0 HD1 TYR A 98 7.064 1.727 0.828 1.00 15.40 H new ATOM 0 HD2 TYR A 98 10.003 -1.292 1.493 1.00 0.44 H new ATOM 0 HE1 TYR A 98 5.457 0.007 0.136 1.00 64.24 H new ATOM 0 HE2 TYR A 98 8.396 -3.009 0.791 1.00 45.22 H new ATOM 0 HH TYR A 98 6.410 -3.392 -0.196 1.00 52.11 H new ATOM 1010 N ASP A 99 11.368 2.519 4.343 1.00 53.43 N ATOM 1011 CA ASP A 99 12.602 3.223 4.683 1.00 41.24 C ATOM 1012 C ASP A 99 13.733 2.829 3.722 1.00 5.21 C ATOM 1013 O ASP A 99 13.763 1.713 3.205 1.00 71.11 O ATOM 1014 CB ASP A 99 12.999 2.915 6.130 1.00 13.33 C ATOM 1015 CG ASP A 99 12.112 3.631 7.129 1.00 1.53 C ATOM 1016 OD1 ASP A 99 12.344 4.829 7.388 1.00 64.31 O ATOM 1017 OD2 ASP A 99 11.161 3.010 7.644 1.00 42.42 O ATOM 0 H ASP A 99 11.202 1.676 4.893 1.00 53.43 H new ATOM 0 HA ASP A 99 12.430 4.295 4.585 1.00 41.24 H new ATOM 0 HB2 ASP A 99 12.942 1.840 6.300 1.00 13.33 H new ATOM 0 HB3 ASP A 99 14.036 3.208 6.291 1.00 13.33 H new ATOM 1022 N LYS A 100 14.664 3.744 3.479 1.00 61.14 N ATOM 1023 CA LYS A 100 15.719 3.514 2.490 1.00 74.11 C ATOM 1024 C LYS A 100 16.919 2.772 3.100 1.00 21.22 C ATOM 1025 O LYS A 100 17.589 3.276 4.001 1.00 4.42 O ATOM 1026 CB LYS A 100 16.162 4.850 1.884 1.00 43.04 C ATOM 1027 CG LYS A 100 16.919 4.712 0.567 1.00 44.23 C ATOM 1028 CD LYS A 100 17.212 6.075 -0.045 1.00 70.05 C ATOM 1029 CE LYS A 100 17.870 5.961 -1.415 1.00 54.23 C ATOM 1030 NZ LYS A 100 16.975 5.324 -2.417 1.00 3.24 N ATOM 0 H LYS A 100 14.713 4.648 3.948 1.00 61.14 H new ATOM 0 HA LYS A 100 15.313 2.879 1.703 1.00 74.11 H new ATOM 0 HB2 LYS A 100 15.283 5.474 1.722 1.00 43.04 H new ATOM 0 HB3 LYS A 100 16.795 5.371 2.602 1.00 43.04 H new ATOM 0 HG2 LYS A 100 17.854 4.178 0.736 1.00 44.23 H new ATOM 0 HG3 LYS A 100 16.333 4.115 -0.132 1.00 44.23 H new ATOM 0 HD2 LYS A 100 16.283 6.638 -0.136 1.00 70.05 H new ATOM 0 HD3 LYS A 100 17.863 6.639 0.623 1.00 70.05 H new ATOM 0 HE2 LYS A 100 18.154 6.954 -1.763 1.00 54.23 H new ATOM 0 HE3 LYS A 100 18.788 5.379 -1.328 1.00 54.23 H new ATOM 0 HZ1 LYS A 100 16.917 5.926 -3.263 1.00 3.24 H new ATOM 0 HZ2 LYS A 100 17.356 4.393 -2.681 1.00 3.24 H new ATOM 0 HZ3 LYS A 100 16.025 5.207 -2.009 1.00 3.24 H new ATOM 1044 N ILE A 101 17.186 1.572 2.590 1.00 3.22 N ATOM 1045 CA ILE A 101 18.278 0.735 3.098 1.00 64.30 C ATOM 1046 C ILE A 101 19.636 1.201 2.540 1.00 14.24 C ATOM 1047 O ILE A 101 19.963 0.952 1.376 1.00 61.01 O ATOM 1048 CB ILE A 101 18.061 -0.759 2.737 1.00 21.43 C ATOM 1049 CG1 ILE A 101 16.639 -1.214 3.107 1.00 2.21 C ATOM 1050 CG2 ILE A 101 19.093 -1.632 3.445 1.00 11.23 C ATOM 1051 CD1 ILE A 101 16.333 -2.643 2.701 1.00 1.52 C ATOM 0 H ILE A 101 16.661 1.153 1.822 1.00 3.22 H new ATOM 0 HA ILE A 101 18.281 0.838 4.183 1.00 64.30 H new ATOM 0 HB ILE A 101 18.186 -0.868 1.660 1.00 21.43 H new ATOM 0 HG12 ILE A 101 16.503 -1.114 4.184 1.00 2.21 H new ATOM 0 HG13 ILE A 101 15.918 -0.548 2.632 1.00 2.21 H new ATOM 0 HG21 ILE A 101 18.928 -2.677 3.182 1.00 11.23 H new ATOM 0 HG22 ILE A 101 20.095 -1.334 3.136 1.00 11.23 H new ATOM 0 HG23 ILE A 101 18.995 -1.510 4.524 1.00 11.23 H new ATOM 0 HD11 ILE A 101 15.313 -2.894 2.994 1.00 1.52 H new ATOM 0 HD12 ILE A 101 16.436 -2.744 1.621 1.00 1.52 H new ATOM 0 HD13 ILE A 101 17.030 -3.319 3.197 1.00 1.52 H new