USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 383 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 36 CYS SG : rot -165:sc= -0.791 USER MOD Set 1.2: A 39 CYS SG : rot 180:sc= -2.22! USER MOD Set 1.3: A 57 CYS SG : rot -132:sc= 0.564 USER MOD Set 1.4: A 60 CYS SG : rot 101:sc= -0.544 USER MOD Set 2.1: A 37 SER OG : rot -137:sc= -0.614 USER MOD Set 2.2: A 56 TYR OH : rot 0:sc= -0.227 USER MOD Set 3.1: A 8 CYS SG : rot 150:sc= 1.9 USER MOD Set 3.2: A 11 CYS SG : rot -34:sc= 0.947 USER MOD Set 3.3: A 30 HIS : no HD1:sc= -1.28 K(o=1.5,f=-1.9!) USER MOD Set 3.4: A 33 CYS SG : rot 178:sc= -0.0705 USER MOD Single : A 38 THR OG1 : rot 93:sc= 0.0994 USER MOD Single : A 42 GLN : amide:sc= -0.719 K(o=-0.72,f=-0.2) USER MOD Single : A 46 GLN : amide:sc= 0.338 X(o=0.34,f=-0.13) USER MOD Single : A 47 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0075) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -31:sc= 0.835 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.399 2.493 0.775 1.00 0.00 N ATOM 60 CA GLY A 7 -12.040 2.715 -0.614 1.00 0.00 C ATOM 61 C GLY A 7 -10.640 2.231 -0.936 1.00 0.00 C ATOM 62 O GLY A 7 -9.849 1.952 -0.034 1.00 0.00 O ATOM 0 HA2 GLY A 7 -12.755 2.202 -1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.114 3.779 -0.840 1.00 0.00 H new ATOM 66 N CYS A 8 -10.333 2.129 -2.224 1.00 0.00 N ATOM 67 CA CYS A 8 -9.020 1.672 -2.664 1.00 0.00 C ATOM 68 C CYS A 8 -8.200 2.832 -3.222 1.00 0.00 C ATOM 69 O CYS A 8 -8.502 3.363 -4.290 1.00 0.00 O ATOM 70 CB CYS A 8 -9.166 0.580 -3.726 1.00 0.00 C ATOM 71 SG CYS A 8 -7.582 -0.035 -4.383 1.00 0.00 S ATOM 0 H CYS A 8 -10.976 2.357 -2.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.497 1.262 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.719 -0.256 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.763 0.968 -4.551 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.714 -1.278 -4.740 1.00 0.00 H new ATOM 76 N GLY A 9 -7.160 3.219 -2.490 1.00 0.00 N ATOM 77 CA GLY A 9 -6.311 4.313 -2.927 1.00 0.00 C ATOM 78 C GLY A 9 -5.716 4.072 -4.300 1.00 0.00 C ATOM 79 O GLY A 9 -5.390 5.016 -5.018 1.00 0.00 O ATOM 0 H GLY A 9 -6.890 2.795 -1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.892 5.235 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.506 4.455 -2.206 1.00 0.00 H new ATOM 83 N GLY A 10 -5.570 2.802 -4.666 1.00 0.00 N ATOM 84 CA GLY A 10 -5.008 2.462 -5.960 1.00 0.00 C ATOM 85 C GLY A 10 -5.973 2.724 -7.098 1.00 0.00 C ATOM 86 O GLY A 10 -5.805 3.679 -7.858 1.00 0.00 O ATOM 0 H GLY A 10 -5.831 2.002 -4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.097 3.039 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.724 1.410 -5.964 1.00 0.00 H new ATOM 90 N CYS A 11 -6.987 1.874 -7.220 1.00 0.00 N ATOM 91 CA CYS A 11 -7.983 2.017 -8.275 1.00 0.00 C ATOM 92 C CYS A 11 -9.086 2.984 -7.856 1.00 0.00 C ATOM 93 O CYS A 11 -9.462 3.879 -8.612 1.00 0.00 O ATOM 94 CB CYS A 11 -8.588 0.655 -8.621 1.00 0.00 C ATOM 95 SG CYS A 11 -9.301 -0.226 -7.195 1.00 0.00 S ATOM 0 H CYS A 11 -7.141 1.078 -6.601 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.486 2.422 -9.157 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.364 0.795 -9.373 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.816 0.031 -9.071 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.600 0.032 -6.131 1.00 0.00 H new ATOM 100 N GLY A 12 -9.601 2.797 -6.644 1.00 0.00 N ATOM 101 CA GLY A 12 -10.655 3.660 -6.145 1.00 0.00 C ATOM 102 C GLY A 12 -11.876 2.882 -5.694 1.00 0.00 C ATOM 103 O GLY A 12 -12.651 3.359 -4.865 1.00 0.00 O ATOM 0 H GLY A 12 -9.307 2.063 -5.999 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.274 4.248 -5.310 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.944 4.364 -6.925 1.00 0.00 H new ATOM 107 N GLU A 13 -12.048 1.683 -6.242 1.00 0.00 N ATOM 108 CA GLU A 13 -13.185 0.840 -5.892 1.00 0.00 C ATOM 109 C GLU A 13 -13.214 0.562 -4.391 1.00 0.00 C ATOM 110 O GLU A 13 -12.189 0.642 -3.714 1.00 0.00 O ATOM 111 CB GLU A 13 -13.127 -0.479 -6.665 1.00 0.00 C ATOM 112 CG GLU A 13 -13.100 -0.299 -8.174 1.00 0.00 C ATOM 113 CD GLU A 13 -13.533 -1.548 -8.918 1.00 0.00 C ATOM 114 OE1 GLU A 13 -12.963 -2.626 -8.650 1.00 0.00 O ATOM 115 OE2 GLU A 13 -14.442 -1.446 -9.768 1.00 0.00 O ATOM 0 H GLU A 13 -11.415 1.274 -6.929 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.097 1.372 -6.163 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.239 -1.032 -6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.991 -1.087 -6.395 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.754 0.529 -8.449 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.092 -0.026 -8.486 1.00 0.00 H new ATOM 122 N ASP A 14 -14.396 0.236 -3.880 1.00 0.00 N ATOM 123 CA ASP A 14 -14.561 -0.054 -2.460 1.00 0.00 C ATOM 124 C ASP A 14 -13.820 -1.332 -2.078 1.00 0.00 C ATOM 125 O ASP A 14 -13.879 -2.334 -2.791 1.00 0.00 O ATOM 126 CB ASP A 14 -16.045 -0.187 -2.114 1.00 0.00 C ATOM 127 CG ASP A 14 -16.845 1.035 -2.518 1.00 0.00 C ATOM 128 OD1 ASP A 14 -16.652 2.102 -1.898 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.665 0.925 -3.453 1.00 0.00 O ATOM 0 H ASP A 14 -15.254 0.166 -4.427 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.137 0.774 -1.893 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.454 -1.066 -2.612 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -16.152 -0.349 -1.041 1.00 0.00 H new ATOM 134 N VAL A 15 -13.121 -1.289 -0.948 1.00 0.00 N ATOM 135 CA VAL A 15 -12.369 -2.443 -0.470 1.00 0.00 C ATOM 136 C VAL A 15 -13.085 -3.124 0.691 1.00 0.00 C ATOM 137 O VAL A 15 -13.215 -2.554 1.774 1.00 0.00 O ATOM 138 CB VAL A 15 -10.951 -2.042 -0.020 1.00 0.00 C ATOM 139 CG1 VAL A 15 -10.190 -3.255 0.491 1.00 0.00 C ATOM 140 CG2 VAL A 15 -10.200 -1.373 -1.161 1.00 0.00 C ATOM 0 H VAL A 15 -13.060 -0.467 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.294 -3.139 -1.305 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.037 -1.326 0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.191 -2.952 0.804 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.721 -3.687 1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.112 -3.997 -0.304 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.200 -1.096 -0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.123 -2.064 -2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.738 -0.479 -1.476 1.00 0.00 H new ATOM 202 N GLY A 21 -7.879 -6.994 1.812 1.00 0.00 N ATOM 203 CA GLY A 21 -7.744 -5.610 2.228 1.00 0.00 C ATOM 204 C GLY A 21 -6.394 -5.322 2.856 1.00 0.00 C ATOM 205 O GLY A 21 -6.144 -5.690 4.004 1.00 0.00 O ATOM 0 HA2 GLY A 21 -7.886 -4.959 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.532 -5.370 2.942 1.00 0.00 H new ATOM 209 N VAL A 22 -5.520 -4.664 2.101 1.00 0.00 N ATOM 210 CA VAL A 22 -4.188 -4.328 2.589 1.00 0.00 C ATOM 211 C VAL A 22 -4.120 -2.875 3.044 1.00 0.00 C ATOM 212 O VAL A 22 -4.354 -1.956 2.259 1.00 0.00 O ATOM 213 CB VAL A 22 -3.117 -4.568 1.509 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.739 -4.189 2.030 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.142 -6.017 1.046 1.00 0.00 C ATOM 0 H VAL A 22 -5.711 -4.353 1.148 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.988 -4.981 3.439 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.342 -3.933 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.995 -4.365 1.253 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.732 -3.135 2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.501 -4.795 2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.379 -6.168 0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.943 -6.673 1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.122 -6.249 0.630 1.00 0.00 H new ATOM 225 N VAL A 23 -3.797 -2.673 4.318 1.00 0.00 N ATOM 226 CA VAL A 23 -3.697 -1.331 4.877 1.00 0.00 C ATOM 227 C VAL A 23 -2.245 -0.870 4.943 1.00 0.00 C ATOM 228 O VAL A 23 -1.430 -1.451 5.659 1.00 0.00 O ATOM 229 CB VAL A 23 -4.309 -1.264 6.289 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.154 0.132 6.873 1.00 0.00 C ATOM 231 CG2 VAL A 23 -5.773 -1.677 6.255 1.00 0.00 C ATOM 0 H VAL A 23 -3.600 -3.422 4.982 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.256 -0.670 4.215 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.773 -1.962 6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.592 0.160 7.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.096 0.385 6.934 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.663 0.853 6.233 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.189 -1.624 7.261 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.325 -1.005 5.598 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.854 -2.698 5.882 1.00 0.00 H new ATOM 241 N ALA A 24 -1.928 0.178 4.190 1.00 0.00 N ATOM 242 CA ALA A 24 -0.575 0.719 4.164 1.00 0.00 C ATOM 243 C ALA A 24 -0.593 2.237 4.021 1.00 0.00 C ATOM 244 O ALA A 24 -1.427 2.794 3.306 1.00 0.00 O ATOM 245 CB ALA A 24 0.224 0.090 3.032 1.00 0.00 C ATOM 0 H ALA A 24 -2.590 0.669 3.590 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.095 0.475 5.112 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.232 0.504 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.275 -0.989 3.179 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.263 0.304 2.080 1.00 0.00 H new ATOM 251 N LEU A 25 0.332 2.902 4.705 1.00 0.00 N ATOM 252 CA LEU A 25 0.422 4.357 4.655 1.00 0.00 C ATOM 253 C LEU A 25 -0.922 4.998 4.987 1.00 0.00 C ATOM 254 O LEU A 25 -1.349 5.946 4.327 1.00 0.00 O ATOM 255 CB LEU A 25 0.888 4.811 3.270 1.00 0.00 C ATOM 256 CG LEU A 25 2.176 4.170 2.752 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.250 4.270 1.237 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.392 4.825 3.391 1.00 0.00 C ATOM 0 H LEU A 25 1.030 2.457 5.301 1.00 0.00 H new ATOM 0 HA LEU A 25 1.150 4.677 5.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.091 4.606 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.027 5.892 3.292 1.00 0.00 H new ATOM 0 HG LEU A 25 2.170 3.115 3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.173 3.809 0.887 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.397 3.755 0.796 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.233 5.319 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.300 4.356 3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.403 5.887 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.346 4.701 4.473 1.00 0.00 H new ATOM 270 N ASP A 26 -1.583 4.475 6.013 1.00 0.00 N ATOM 271 CA ASP A 26 -2.878 4.998 6.435 1.00 0.00 C ATOM 272 C ASP A 26 -3.880 4.960 5.286 1.00 0.00 C ATOM 273 O ASP A 26 -4.762 5.813 5.190 1.00 0.00 O ATOM 274 CB ASP A 26 -2.729 6.430 6.952 1.00 0.00 C ATOM 275 CG ASP A 26 -2.457 6.482 8.442 1.00 0.00 C ATOM 276 OD1 ASP A 26 -3.416 6.325 9.227 1.00 0.00 O ATOM 277 OD2 ASP A 26 -1.285 6.679 8.824 1.00 0.00 O ATOM 0 H ASP A 26 -1.244 3.689 6.568 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.253 4.366 7.240 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.915 6.923 6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.638 6.989 6.732 1.00 0.00 H new ATOM 282 N ARG A 27 -3.737 3.966 4.416 1.00 0.00 N ATOM 283 CA ARG A 27 -4.628 3.818 3.272 1.00 0.00 C ATOM 284 C ARG A 27 -4.984 2.351 3.045 1.00 0.00 C ATOM 285 O ARG A 27 -4.426 1.460 3.686 1.00 0.00 O ATOM 286 CB ARG A 27 -3.978 4.397 2.013 1.00 0.00 C ATOM 287 CG ARG A 27 -4.217 5.887 1.835 1.00 0.00 C ATOM 288 CD ARG A 27 -5.473 6.156 1.020 1.00 0.00 C ATOM 289 NE ARG A 27 -5.410 7.439 0.326 1.00 0.00 N ATOM 290 CZ ARG A 27 -6.350 7.870 -0.509 1.00 0.00 C ATOM 291 NH1 ARG A 27 -7.418 7.124 -0.751 1.00 0.00 N ATOM 292 NH2 ARG A 27 -6.221 9.050 -1.102 1.00 0.00 N ATOM 0 H ARG A 27 -3.012 3.251 4.482 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.545 4.368 3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.905 4.212 2.050 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.362 3.869 1.140 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.307 6.361 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.357 6.338 1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.611 5.356 0.292 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.342 6.142 1.678 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.600 8.037 0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.520 6.217 -0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.138 7.457 -1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.400 9.627 -0.917 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.943 9.380 -1.743 1.00 0.00 H new ATOM 306 N VAL A 28 -5.916 2.108 2.129 1.00 0.00 N ATOM 307 CA VAL A 28 -6.345 0.750 1.817 1.00 0.00 C ATOM 308 C VAL A 28 -6.173 0.446 0.333 1.00 0.00 C ATOM 309 O VAL A 28 -6.700 1.158 -0.522 1.00 0.00 O ATOM 310 CB VAL A 28 -7.818 0.523 2.209 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.278 -0.860 1.776 1.00 0.00 C ATOM 312 CG2 VAL A 28 -8.006 0.713 3.706 1.00 0.00 C ATOM 0 H VAL A 28 -6.388 2.834 1.590 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.714 0.077 2.398 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.432 1.261 1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.320 -1.003 2.061 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.182 -0.953 0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.662 -1.617 2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.052 0.549 3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.383 -0.001 4.244 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.718 1.727 3.983 1.00 0.00 H new ATOM 322 N PHE A 29 -5.432 -0.616 0.034 1.00 0.00 N ATOM 323 CA PHE A 29 -5.190 -1.014 -1.347 1.00 0.00 C ATOM 324 C PHE A 29 -5.438 -2.508 -1.534 1.00 0.00 C ATOM 325 O PHE A 29 -5.121 -3.316 -0.659 1.00 0.00 O ATOM 326 CB PHE A 29 -3.756 -0.669 -1.755 1.00 0.00 C ATOM 327 CG PHE A 29 -3.383 0.760 -1.483 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.889 1.137 -0.245 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.526 1.727 -2.466 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.546 2.452 0.008 1.00 0.00 C ATOM 331 CE2 PHE A 29 -3.184 3.043 -2.219 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.692 3.406 -0.980 1.00 0.00 C ATOM 0 H PHE A 29 -4.989 -1.216 0.730 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.884 -0.466 -1.984 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.067 -1.324 -1.221 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.630 -0.873 -2.818 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.771 0.395 0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.909 1.449 -3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.164 2.733 0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.301 3.787 -2.993 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.422 4.433 -0.785 1.00 0.00 H new ATOM 342 N HIS A 30 -6.007 -2.869 -2.680 1.00 0.00 N ATOM 343 CA HIS A 30 -6.298 -4.266 -2.982 1.00 0.00 C ATOM 344 C HIS A 30 -5.011 -5.078 -3.088 1.00 0.00 C ATOM 345 O HIS A 30 -4.025 -4.626 -3.670 1.00 0.00 O ATOM 346 CB HIS A 30 -7.091 -4.373 -4.285 1.00 0.00 C ATOM 347 CG HIS A 30 -8.519 -3.940 -4.154 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.082 -2.955 -4.938 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.501 -4.367 -3.326 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.347 -2.792 -4.596 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.627 -3.638 -3.620 1.00 0.00 N ATOM 0 H HIS A 30 -6.276 -2.214 -3.414 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.897 -4.672 -2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.604 -3.766 -5.048 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.063 -5.405 -4.634 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.415 -5.138 -2.574 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.036 -2.087 -5.038 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.532 -3.734 -3.160 1.00 0.00 H new ATOM 359 N VAL A 31 -5.028 -6.281 -2.520 1.00 0.00 N ATOM 360 CA VAL A 31 -3.863 -7.157 -2.551 1.00 0.00 C ATOM 361 C VAL A 31 -3.178 -7.112 -3.912 1.00 0.00 C ATOM 362 O VAL A 31 -1.966 -7.300 -4.016 1.00 0.00 O ATOM 363 CB VAL A 31 -4.247 -8.613 -2.229 1.00 0.00 C ATOM 364 CG1 VAL A 31 -4.749 -8.729 -0.798 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.293 -9.117 -3.212 1.00 0.00 C ATOM 0 H VAL A 31 -5.836 -6.670 -2.033 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.174 -6.794 -1.789 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.358 -9.236 -2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.016 -9.765 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.966 -8.410 -0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.626 -8.095 -0.668 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.553 -10.148 -2.970 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.184 -8.493 -3.147 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.892 -9.072 -4.225 1.00 0.00 H new ATOM 375 N GLY A 32 -3.962 -6.862 -4.956 1.00 0.00 N ATOM 376 CA GLY A 32 -3.414 -6.797 -6.298 1.00 0.00 C ATOM 377 C GLY A 32 -2.910 -5.411 -6.652 1.00 0.00 C ATOM 378 O GLY A 32 -1.796 -5.257 -7.153 1.00 0.00 O ATOM 0 H GLY A 32 -4.968 -6.703 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.596 -7.512 -6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.179 -7.096 -7.014 1.00 0.00 H new ATOM 382 N CYS A 33 -3.733 -4.401 -6.393 1.00 0.00 N ATOM 383 CA CYS A 33 -3.368 -3.021 -6.690 1.00 0.00 C ATOM 384 C CYS A 33 -2.064 -2.642 -5.992 1.00 0.00 C ATOM 385 O CYS A 33 -1.143 -2.117 -6.617 1.00 0.00 O ATOM 386 CB CYS A 33 -4.486 -2.071 -6.257 1.00 0.00 C ATOM 387 SG CYS A 33 -5.968 -2.136 -7.314 1.00 0.00 S ATOM 0 H CYS A 33 -4.658 -4.512 -5.978 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.223 -2.933 -7.767 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.773 -2.308 -5.232 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.100 -1.051 -6.253 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.874 -1.332 -6.841 1.00 0.00 H new ATOM 392 N PHE A 34 -1.995 -2.912 -4.693 1.00 0.00 N ATOM 393 CA PHE A 34 -0.805 -2.599 -3.909 1.00 0.00 C ATOM 394 C PHE A 34 0.421 -3.307 -4.477 1.00 0.00 C ATOM 395 O PHE A 34 0.617 -4.503 -4.261 1.00 0.00 O ATOM 396 CB PHE A 34 -1.011 -3.003 -2.448 1.00 0.00 C ATOM 397 CG PHE A 34 -0.018 -2.380 -1.509 1.00 0.00 C ATOM 398 CD1 PHE A 34 0.018 -1.006 -1.328 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.881 -3.167 -0.807 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.930 -0.430 -0.465 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.795 -2.597 0.058 1.00 0.00 C ATOM 402 CZ PHE A 34 1.820 -1.226 0.229 1.00 0.00 C ATOM 0 H PHE A 34 -2.749 -3.347 -4.161 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.638 -1.523 -3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.018 -2.721 -2.140 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.945 -4.088 -2.366 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.675 -0.378 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.867 -4.239 -0.938 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.947 0.642 -0.333 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.489 -3.222 0.600 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.534 -0.778 0.904 1.00 0.00 H new ATOM 412 N VAL A 35 1.245 -2.560 -5.205 1.00 0.00 N ATOM 413 CA VAL A 35 2.453 -3.114 -5.803 1.00 0.00 C ATOM 414 C VAL A 35 3.608 -2.121 -5.731 1.00 0.00 C ATOM 415 O VAL A 35 3.416 -0.952 -5.394 1.00 0.00 O ATOM 416 CB VAL A 35 2.221 -3.509 -7.274 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.086 -4.516 -7.383 1.00 0.00 C ATOM 418 CG2 VAL A 35 1.933 -2.276 -8.117 1.00 0.00 C ATOM 0 H VAL A 35 1.097 -1.569 -5.395 1.00 0.00 H new ATOM 0 HA VAL A 35 2.709 -4.006 -5.231 1.00 0.00 H new ATOM 0 HB VAL A 35 3.129 -3.977 -7.654 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.936 -4.784 -8.429 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.337 -5.410 -6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.171 -4.077 -6.986 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.772 -2.573 -9.153 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.040 -1.777 -7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.780 -1.593 -8.063 1.00 0.00 H new ATOM 428 N CYS A 36 4.808 -2.593 -6.051 1.00 0.00 N ATOM 429 CA CYS A 36 5.995 -1.748 -6.023 1.00 0.00 C ATOM 430 C CYS A 36 5.856 -0.582 -6.998 1.00 0.00 C ATOM 431 O CYS A 36 4.944 -0.556 -7.824 1.00 0.00 O ATOM 432 CB CYS A 36 7.240 -2.569 -6.367 1.00 0.00 C ATOM 433 SG CYS A 36 8.812 -1.735 -5.978 1.00 0.00 S ATOM 0 H CYS A 36 4.984 -3.557 -6.333 1.00 0.00 H new ATOM 0 HA CYS A 36 6.100 -1.346 -5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.199 -3.515 -5.826 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.222 -2.809 -7.430 1.00 0.00 H new ATOM 0 HG CYS A 36 9.789 -2.349 -6.577 1.00 0.00 H new ATOM 438 N SER A 37 6.767 0.380 -6.896 1.00 0.00 N ATOM 439 CA SER A 37 6.745 1.550 -7.766 1.00 0.00 C ATOM 440 C SER A 37 7.762 1.408 -8.894 1.00 0.00 C ATOM 441 O SER A 37 7.645 2.052 -9.937 1.00 0.00 O ATOM 442 CB SER A 37 7.034 2.817 -6.959 1.00 0.00 C ATOM 443 OG SER A 37 7.324 3.910 -7.813 1.00 0.00 O ATOM 0 H SER A 37 7.530 0.372 -6.219 1.00 0.00 H new ATOM 0 HA SER A 37 5.750 1.627 -8.205 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.174 3.058 -6.334 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.876 2.641 -6.289 1.00 0.00 H new ATOM 0 HG SER A 37 8.085 4.412 -7.454 1.00 0.00 H new ATOM 449 N THR A 38 8.763 0.560 -8.677 1.00 0.00 N ATOM 450 CA THR A 38 9.803 0.333 -9.672 1.00 0.00 C ATOM 451 C THR A 38 9.520 -0.924 -10.486 1.00 0.00 C ATOM 452 O THR A 38 9.338 -0.862 -11.703 1.00 0.00 O ATOM 453 CB THR A 38 11.190 0.205 -9.017 1.00 0.00 C ATOM 454 OG1 THR A 38 11.548 1.439 -8.383 1.00 0.00 O ATOM 455 CG2 THR A 38 12.245 -0.166 -10.049 1.00 0.00 C ATOM 0 H THR A 38 8.875 0.019 -7.820 1.00 0.00 H new ATOM 0 HA THR A 38 9.801 1.199 -10.333 1.00 0.00 H new ATOM 0 HB THR A 38 11.142 -0.587 -8.270 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.276 1.414 -7.442 1.00 0.00 H new ATOM 0 HG21 THR A 38 13.216 -0.251 -9.562 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.985 -1.120 -10.508 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.290 0.606 -10.817 1.00 0.00 H new ATOM 463 N CYS A 39 9.483 -2.067 -9.808 1.00 0.00 N ATOM 464 CA CYS A 39 9.222 -3.340 -10.468 1.00 0.00 C ATOM 465 C CYS A 39 7.724 -3.626 -10.526 1.00 0.00 C ATOM 466 O CYS A 39 7.279 -4.512 -11.254 1.00 0.00 O ATOM 467 CB CYS A 39 9.941 -4.475 -9.735 1.00 0.00 C ATOM 468 SG CYS A 39 9.098 -5.032 -8.219 1.00 0.00 S ATOM 0 H CYS A 39 9.631 -2.137 -8.801 1.00 0.00 H new ATOM 0 HA CYS A 39 9.602 -3.277 -11.488 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.045 -5.322 -10.413 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.948 -4.147 -9.478 1.00 0.00 H new ATOM 0 HG CYS A 39 9.780 -5.994 -7.672 1.00 0.00 H new ATOM 473 N ARG A 40 6.953 -2.868 -9.753 1.00 0.00 N ATOM 474 CA ARG A 40 5.506 -3.040 -9.715 1.00 0.00 C ATOM 475 C ARG A 40 5.138 -4.477 -9.357 1.00 0.00 C ATOM 476 O ARG A 40 4.299 -5.095 -10.012 1.00 0.00 O ATOM 477 CB ARG A 40 4.891 -2.666 -11.065 1.00 0.00 C ATOM 478 CG ARG A 40 5.414 -1.356 -11.631 1.00 0.00 C ATOM 479 CD ARG A 40 4.682 -0.162 -11.040 1.00 0.00 C ATOM 480 NE ARG A 40 3.356 0.012 -11.627 1.00 0.00 N ATOM 481 CZ ARG A 40 2.751 1.189 -11.741 1.00 0.00 C ATOM 482 NH1 ARG A 40 3.350 2.291 -11.310 1.00 0.00 N ATOM 483 NH2 ARG A 40 1.544 1.266 -12.286 1.00 0.00 N ATOM 0 H ARG A 40 7.306 -2.129 -9.145 1.00 0.00 H new ATOM 0 HA ARG A 40 5.107 -2.379 -8.946 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.089 -3.465 -11.779 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.809 -2.598 -10.955 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.481 -1.269 -11.424 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.299 -1.355 -12.715 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.587 -0.292 -9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.271 0.741 -11.201 1.00 0.00 H new ATOM 0 HE ARG A 40 2.868 -0.816 -11.968 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.278 2.236 -10.890 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.883 3.193 -11.399 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.079 0.421 -12.618 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.080 2.170 -12.373 1.00 0.00 H new ATOM 497 N ALA A 41 5.772 -5.002 -8.314 1.00 0.00 N ATOM 498 CA ALA A 41 5.511 -6.365 -7.868 1.00 0.00 C ATOM 499 C ALA A 41 4.439 -6.392 -6.784 1.00 0.00 C ATOM 500 O ALA A 41 4.295 -5.440 -6.017 1.00 0.00 O ATOM 501 CB ALA A 41 6.792 -7.010 -7.362 1.00 0.00 C ATOM 0 H ALA A 41 6.470 -4.504 -7.762 1.00 0.00 H new ATOM 0 HA ALA A 41 5.143 -6.935 -8.721 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.581 -8.027 -7.032 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.529 -7.034 -8.165 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.185 -6.432 -6.526 1.00 0.00 H new ATOM 507 N GLN A 42 3.688 -7.488 -6.728 1.00 0.00 N ATOM 508 CA GLN A 42 2.628 -7.636 -5.738 1.00 0.00 C ATOM 509 C GLN A 42 3.187 -7.535 -4.322 1.00 0.00 C ATOM 510 O GLN A 42 3.993 -8.365 -3.900 1.00 0.00 O ATOM 511 CB GLN A 42 1.914 -8.977 -5.922 1.00 0.00 C ATOM 512 CG GLN A 42 0.763 -8.922 -6.913 1.00 0.00 C ATOM 513 CD GLN A 42 -0.310 -9.951 -6.619 1.00 0.00 C ATOM 514 OE1 GLN A 42 -0.281 -11.063 -7.147 1.00 0.00 O ATOM 515 NE2 GLN A 42 -1.265 -9.586 -5.772 1.00 0.00 N ATOM 0 H GLN A 42 3.794 -8.285 -7.356 1.00 0.00 H new ATOM 0 HA GLN A 42 1.912 -6.827 -5.885 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.637 -9.721 -6.258 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.536 -9.313 -4.957 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.320 -7.926 -6.895 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.148 -9.082 -7.920 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.250 -8.654 -5.357 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -2.014 -10.237 -5.536 1.00 0.00 H new ATOM 524 N LEU A 43 2.754 -6.512 -3.593 1.00 0.00 N ATOM 525 CA LEU A 43 3.211 -6.301 -2.224 1.00 0.00 C ATOM 526 C LEU A 43 2.101 -6.611 -1.225 1.00 0.00 C ATOM 527 O LEU A 43 2.161 -6.199 -0.067 1.00 0.00 O ATOM 528 CB LEU A 43 3.689 -4.859 -2.041 1.00 0.00 C ATOM 529 CG LEU A 43 4.749 -4.373 -3.030 1.00 0.00 C ATOM 530 CD1 LEU A 43 5.036 -2.894 -2.820 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.025 -5.191 -2.888 1.00 0.00 C ATOM 0 H LEU A 43 2.087 -5.816 -3.927 1.00 0.00 H new ATOM 0 HA LEU A 43 4.043 -6.980 -2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.824 -4.199 -2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.087 -4.755 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 43 4.365 -4.508 -4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.793 -2.565 -3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.121 -2.321 -2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.400 -2.735 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.769 -4.832 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.413 -5.088 -1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.809 -6.240 -3.088 1.00 0.00 H new ATOM 543 N ARG A 44 1.090 -7.343 -1.681 1.00 0.00 N ATOM 544 CA ARG A 44 -0.034 -7.710 -0.827 1.00 0.00 C ATOM 545 C ARG A 44 0.445 -8.071 0.576 1.00 0.00 C ATOM 546 O ARG A 44 0.002 -7.486 1.564 1.00 0.00 O ATOM 547 CB ARG A 44 -0.800 -8.886 -1.434 1.00 0.00 C ATOM 548 CG ARG A 44 0.073 -10.093 -1.734 1.00 0.00 C ATOM 549 CD ARG A 44 -0.617 -11.059 -2.684 1.00 0.00 C ATOM 550 NE ARG A 44 0.023 -12.372 -2.691 1.00 0.00 N ATOM 551 CZ ARG A 44 -0.003 -13.208 -1.659 1.00 0.00 C ATOM 552 NH1 ARG A 44 -0.634 -12.869 -0.543 1.00 0.00 N ATOM 553 NH2 ARG A 44 0.603 -14.385 -1.742 1.00 0.00 N ATOM 0 H ARG A 44 1.026 -7.694 -2.637 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.700 -6.850 -0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.594 -9.184 -0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.281 -8.558 -2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.015 -9.762 -2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.316 -10.607 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.662 -11.167 -2.395 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.606 -10.645 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 44 0.517 -12.663 -3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.101 -11.965 -0.476 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.653 -13.513 0.248 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.090 -14.649 -2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.582 -15.026 -0.949 1.00 0.00 H new ATOM 567 N GLY A 45 1.353 -9.040 0.655 1.00 0.00 N ATOM 568 CA GLY A 45 1.876 -9.462 1.941 1.00 0.00 C ATOM 569 C GLY A 45 3.356 -9.787 1.887 1.00 0.00 C ATOM 570 O GLY A 45 3.737 -10.927 1.626 1.00 0.00 O ATOM 0 H GLY A 45 1.735 -9.539 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.707 -8.674 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.327 -10.339 2.283 1.00 0.00 H new ATOM 574 N GLN A 46 4.190 -8.782 2.132 1.00 0.00 N ATOM 575 CA GLN A 46 5.636 -8.967 2.107 1.00 0.00 C ATOM 576 C GLN A 46 6.350 -7.755 2.697 1.00 0.00 C ATOM 577 O GLN A 46 5.714 -6.768 3.071 1.00 0.00 O ATOM 578 CB GLN A 46 6.116 -9.209 0.675 1.00 0.00 C ATOM 579 CG GLN A 46 6.081 -7.965 -0.197 1.00 0.00 C ATOM 580 CD GLN A 46 7.109 -8.003 -1.310 1.00 0.00 C ATOM 581 OE1 GLN A 46 6.852 -8.535 -2.391 1.00 0.00 O ATOM 582 NE2 GLN A 46 8.283 -7.439 -1.052 1.00 0.00 N ATOM 0 H GLN A 46 3.890 -7.832 2.350 1.00 0.00 H new ATOM 0 HA GLN A 46 5.876 -9.839 2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.135 -9.595 0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.496 -9.980 0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.086 -7.857 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.255 -7.086 0.424 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.454 -7.009 -0.143 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.014 -7.435 -1.763 1.00 0.00 H new ATOM 591 N HIS A 47 7.674 -7.835 2.777 1.00 0.00 N ATOM 592 CA HIS A 47 8.475 -6.744 3.321 1.00 0.00 C ATOM 593 C HIS A 47 8.747 -5.686 2.255 1.00 0.00 C ATOM 594 O HIS A 47 9.309 -5.983 1.201 1.00 0.00 O ATOM 595 CB HIS A 47 9.796 -7.280 3.874 1.00 0.00 C ATOM 596 CG HIS A 47 9.708 -7.733 5.299 1.00 0.00 C ATOM 597 ND1 HIS A 47 10.224 -8.933 5.740 1.00 0.00 N ATOM 598 CD2 HIS A 47 9.162 -7.138 6.385 1.00 0.00 C ATOM 599 CE1 HIS A 47 9.998 -9.058 7.036 1.00 0.00 C ATOM 600 NE2 HIS A 47 9.355 -7.981 7.452 1.00 0.00 N ATOM 0 H HIS A 47 8.215 -8.644 2.472 1.00 0.00 H new ATOM 0 HA HIS A 47 7.912 -6.281 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.128 -8.114 3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.556 -6.503 3.795 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.667 -6.179 6.408 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.289 -9.897 7.650 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.051 -7.805 8.410 1.00 0.00 H new ATOM 609 N PHE A 48 8.345 -4.452 2.538 1.00 0.00 N ATOM 610 CA PHE A 48 8.544 -3.350 1.603 1.00 0.00 C ATOM 611 C PHE A 48 9.086 -2.118 2.322 1.00 0.00 C ATOM 612 O PHE A 48 9.263 -2.125 3.540 1.00 0.00 O ATOM 613 CB PHE A 48 7.230 -3.007 0.899 1.00 0.00 C ATOM 614 CG PHE A 48 6.056 -2.919 1.831 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.336 -4.053 2.169 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.671 -1.701 2.368 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.255 -3.975 3.027 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.592 -1.617 3.226 1.00 0.00 C ATOM 619 CZ PHE A 48 3.882 -2.755 3.555 1.00 0.00 C ATOM 0 H PHE A 48 7.880 -4.189 3.407 1.00 0.00 H new ATOM 0 HA PHE A 48 9.275 -3.665 0.859 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.343 -2.056 0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.026 -3.762 0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.623 -5.009 1.757 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.221 -0.807 2.113 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.703 -4.867 3.284 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.304 -0.662 3.639 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.037 -2.691 4.224 1.00 0.00 H new ATOM 629 N TYR A 49 9.347 -1.063 1.559 1.00 0.00 N ATOM 630 CA TYR A 49 9.871 0.176 2.122 1.00 0.00 C ATOM 631 C TYR A 49 9.012 1.368 1.709 1.00 0.00 C ATOM 632 O TYR A 49 8.389 1.361 0.648 1.00 0.00 O ATOM 633 CB TYR A 49 11.316 0.395 1.671 1.00 0.00 C ATOM 634 CG TYR A 49 12.326 -0.400 2.468 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.535 -1.749 2.214 1.00 0.00 C ATOM 636 CD2 TYR A 49 13.069 0.199 3.478 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.456 -2.479 2.940 1.00 0.00 C ATOM 638 CE2 TYR A 49 13.993 -0.522 4.208 1.00 0.00 C ATOM 639 CZ TYR A 49 14.183 -1.861 3.936 1.00 0.00 C ATOM 640 OH TYR A 49 15.101 -2.584 4.663 1.00 0.00 O ATOM 0 H TYR A 49 9.204 -1.041 0.549 1.00 0.00 H new ATOM 0 HA TYR A 49 9.845 0.091 3.208 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.404 0.127 0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.556 1.455 1.751 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.967 -2.236 1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.921 1.246 3.696 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.606 -3.528 2.729 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.564 -0.040 4.988 1.00 0.00 H new ATOM 0 HH TYR A 49 15.528 -2.000 5.324 1.00 0.00 H new ATOM 650 N ALA A 50 8.986 2.391 2.557 1.00 0.00 N ATOM 651 CA ALA A 50 8.207 3.592 2.280 1.00 0.00 C ATOM 652 C ALA A 50 9.115 4.792 2.035 1.00 0.00 C ATOM 653 O ALA A 50 9.787 5.272 2.948 1.00 0.00 O ATOM 654 CB ALA A 50 7.251 3.878 3.430 1.00 0.00 C ATOM 0 H ALA A 50 9.495 2.412 3.441 1.00 0.00 H new ATOM 0 HA ALA A 50 7.627 3.417 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.676 4.777 3.210 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.572 3.035 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.820 4.027 4.348 1.00 0.00 H new ATOM 660 N VAL A 51 9.133 5.271 0.795 1.00 0.00 N ATOM 661 CA VAL A 51 9.959 6.415 0.429 1.00 0.00 C ATOM 662 C VAL A 51 9.202 7.369 -0.489 1.00 0.00 C ATOM 663 O VAL A 51 8.758 6.983 -1.569 1.00 0.00 O ATOM 664 CB VAL A 51 11.257 5.970 -0.269 1.00 0.00 C ATOM 665 CG1 VAL A 51 12.085 7.178 -0.679 1.00 0.00 C ATOM 666 CG2 VAL A 51 12.058 5.046 0.635 1.00 0.00 C ATOM 0 H VAL A 51 8.585 4.884 0.027 1.00 0.00 H new ATOM 0 HA VAL A 51 10.212 6.931 1.355 1.00 0.00 H new ATOM 0 HB VAL A 51 10.993 5.418 -1.171 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.998 6.843 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.509 7.798 -1.366 1.00 0.00 H new ATOM 0 HG13 VAL A 51 12.342 7.760 0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.972 4.741 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.313 5.570 1.556 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.463 4.164 0.872 1.00 0.00 H new ATOM 676 N GLU A 52 9.061 8.616 -0.050 1.00 0.00 N ATOM 677 CA GLU A 52 8.357 9.625 -0.834 1.00 0.00 C ATOM 678 C GLU A 52 6.896 9.235 -1.036 1.00 0.00 C ATOM 679 O GLU A 52 6.317 9.481 -2.094 1.00 0.00 O ATOM 680 CB GLU A 52 9.038 9.815 -2.191 1.00 0.00 C ATOM 681 CG GLU A 52 10.383 10.517 -2.104 1.00 0.00 C ATOM 682 CD GLU A 52 10.913 10.932 -3.463 1.00 0.00 C ATOM 683 OE1 GLU A 52 10.105 11.379 -4.304 1.00 0.00 O ATOM 684 OE2 GLU A 52 12.136 10.811 -3.684 1.00 0.00 O ATOM 0 H GLU A 52 9.424 8.951 0.842 1.00 0.00 H new ATOM 0 HA GLU A 52 8.391 10.565 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 52 9.176 8.840 -2.658 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.379 10.390 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 52 10.288 11.399 -1.470 1.00 0.00 H new ATOM 0 HG3 GLU A 52 11.104 9.855 -1.624 1.00 0.00 H new ATOM 691 N ARG A 53 6.305 8.625 -0.013 1.00 0.00 N ATOM 692 CA ARG A 53 4.912 8.200 -0.078 1.00 0.00 C ATOM 693 C ARG A 53 4.725 7.112 -1.131 1.00 0.00 C ATOM 694 O ARG A 53 3.719 7.088 -1.841 1.00 0.00 O ATOM 695 CB ARG A 53 4.007 9.392 -0.393 1.00 0.00 C ATOM 696 CG ARG A 53 4.122 10.527 0.611 1.00 0.00 C ATOM 697 CD ARG A 53 3.360 11.759 0.150 1.00 0.00 C ATOM 698 NE ARG A 53 3.789 12.204 -1.174 1.00 0.00 N ATOM 699 CZ ARG A 53 3.270 11.745 -2.307 1.00 0.00 C ATOM 700 NH1 ARG A 53 2.308 10.833 -2.278 1.00 0.00 N ATOM 701 NH2 ARG A 53 3.713 12.199 -3.473 1.00 0.00 N ATOM 0 H ARG A 53 6.769 8.414 0.870 1.00 0.00 H new ATOM 0 HA ARG A 53 4.637 7.792 0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 53 4.251 9.770 -1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.972 9.052 -0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.737 10.200 1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 53 5.172 10.781 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.293 11.539 0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.506 12.566 0.869 1.00 0.00 H new ATOM 0 HE ARG A 53 4.527 12.905 -1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.965 10.482 -1.384 1.00 0.00 H new ATOM 0 HH12 ARG A 53 1.911 10.482 -3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.453 12.901 -3.499 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.314 11.846 -4.343 1.00 0.00 H new ATOM 715 N ARG A 54 5.700 6.214 -1.228 1.00 0.00 N ATOM 716 CA ARG A 54 5.643 5.125 -2.195 1.00 0.00 C ATOM 717 C ARG A 54 5.953 3.788 -1.529 1.00 0.00 C ATOM 718 O ARG A 54 6.272 3.735 -0.341 1.00 0.00 O ATOM 719 CB ARG A 54 6.629 5.378 -3.338 1.00 0.00 C ATOM 720 CG ARG A 54 6.140 6.401 -4.350 1.00 0.00 C ATOM 721 CD ARG A 54 6.792 6.197 -5.708 1.00 0.00 C ATOM 722 NE ARG A 54 6.214 7.066 -6.729 1.00 0.00 N ATOM 723 CZ ARG A 54 5.128 6.757 -7.429 1.00 0.00 C ATOM 724 NH1 ARG A 54 4.506 5.605 -7.219 1.00 0.00 N ATOM 725 NH2 ARG A 54 4.662 7.600 -8.341 1.00 0.00 N ATOM 0 H ARG A 54 6.539 6.219 -0.648 1.00 0.00 H new ATOM 0 HA ARG A 54 4.631 5.084 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.577 5.717 -2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.826 4.437 -3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.057 6.326 -4.450 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.358 7.406 -3.988 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.862 6.392 -5.629 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.679 5.156 -6.012 1.00 0.00 H new ATOM 0 HE ARG A 54 6.669 7.960 -6.915 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.861 4.954 -6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 54 3.672 5.370 -7.758 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.138 8.487 -8.506 1.00 0.00 H new ATOM 0 HH22 ARG A 54 3.828 7.361 -8.878 1.00 0.00 H new ATOM 739 N ALA A 55 5.855 2.711 -2.301 1.00 0.00 N ATOM 740 CA ALA A 55 6.125 1.375 -1.785 1.00 0.00 C ATOM 741 C ALA A 55 7.183 0.667 -2.625 1.00 0.00 C ATOM 742 O ALA A 55 6.962 0.370 -3.799 1.00 0.00 O ATOM 743 CB ALA A 55 4.844 0.555 -1.746 1.00 0.00 C ATOM 0 H ALA A 55 5.591 2.738 -3.286 1.00 0.00 H new ATOM 0 HA ALA A 55 6.510 1.475 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.061 -0.440 -1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.117 1.046 -1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.435 0.471 -2.753 1.00 0.00 H new ATOM 749 N TYR A 56 8.333 0.399 -2.016 1.00 0.00 N ATOM 750 CA TYR A 56 9.427 -0.271 -2.708 1.00 0.00 C ATOM 751 C TYR A 56 9.778 -1.589 -2.024 1.00 0.00 C ATOM 752 O TYR A 56 10.167 -1.612 -0.856 1.00 0.00 O ATOM 753 CB TYR A 56 10.658 0.635 -2.758 1.00 0.00 C ATOM 754 CG TYR A 56 10.471 1.864 -3.617 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.716 1.824 -4.984 1.00 0.00 C ATOM 756 CD2 TYR A 56 10.049 3.066 -3.062 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.547 2.946 -5.773 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.876 4.192 -3.844 1.00 0.00 C ATOM 759 CZ TYR A 56 10.127 4.127 -5.199 1.00 0.00 C ATOM 760 OH TYR A 56 9.956 5.246 -5.981 1.00 0.00 O ATOM 0 H TYR A 56 8.531 0.636 -1.044 1.00 0.00 H new ATOM 0 HA TYR A 56 9.102 -0.486 -3.726 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.911 0.946 -1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.505 0.063 -3.137 1.00 0.00 H new ATOM 0 HD1 TYR A 56 11.044 0.900 -5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.853 3.121 -2.001 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.743 2.898 -6.834 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.546 5.118 -3.397 1.00 0.00 H new ATOM 0 HH TYR A 56 10.174 5.031 -6.912 1.00 0.00 H new ATOM 770 N CYS A 57 9.640 -2.686 -2.761 1.00 0.00 N ATOM 771 CA CYS A 57 9.942 -4.009 -2.229 1.00 0.00 C ATOM 772 C CYS A 57 11.402 -4.100 -1.796 1.00 0.00 C ATOM 773 O CYS A 57 12.277 -3.475 -2.394 1.00 0.00 O ATOM 774 CB CYS A 57 9.641 -5.084 -3.275 1.00 0.00 C ATOM 775 SG CYS A 57 10.613 -4.923 -4.807 1.00 0.00 S ATOM 0 H CYS A 57 9.320 -2.684 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 57 9.311 -4.175 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.831 -6.064 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.581 -5.046 -3.524 1.00 0.00 H new ATOM 0 HG CYS A 57 9.823 -5.021 -5.835 1.00 0.00 H new ATOM 780 N GLU A 58 11.657 -4.885 -0.753 1.00 0.00 N ATOM 781 CA GLU A 58 13.011 -5.057 -0.240 1.00 0.00 C ATOM 782 C GLU A 58 14.028 -5.049 -1.377 1.00 0.00 C ATOM 783 O GLU A 58 14.941 -4.225 -1.401 1.00 0.00 O ATOM 784 CB GLU A 58 13.119 -6.365 0.547 1.00 0.00 C ATOM 785 CG GLU A 58 14.530 -6.680 1.014 1.00 0.00 C ATOM 786 CD GLU A 58 14.656 -8.076 1.593 1.00 0.00 C ATOM 787 OE1 GLU A 58 13.785 -8.463 2.399 1.00 0.00 O ATOM 788 OE2 GLU A 58 15.625 -8.780 1.240 1.00 0.00 O ATOM 0 H GLU A 58 10.944 -5.411 -0.248 1.00 0.00 H new ATOM 0 HA GLU A 58 13.229 -4.222 0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.461 -6.312 1.415 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.760 -7.184 -0.076 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.218 -6.575 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 58 14.831 -5.951 1.766 1.00 0.00 H new ATOM 795 N GLY A 59 13.864 -5.974 -2.318 1.00 0.00 N ATOM 796 CA GLY A 59 14.775 -6.057 -3.444 1.00 0.00 C ATOM 797 C GLY A 59 15.055 -4.703 -4.065 1.00 0.00 C ATOM 798 O GLY A 59 16.181 -4.208 -4.012 1.00 0.00 O ATOM 0 H GLY A 59 13.116 -6.667 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.714 -6.504 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.354 -6.720 -4.200 1.00 0.00 H new ATOM 802 N CYS A 60 14.028 -4.102 -4.656 1.00 0.00 N ATOM 803 CA CYS A 60 14.168 -2.797 -5.292 1.00 0.00 C ATOM 804 C CYS A 60 14.825 -1.798 -4.344 1.00 0.00 C ATOM 805 O CYS A 60 15.882 -1.243 -4.646 1.00 0.00 O ATOM 806 CB CYS A 60 12.800 -2.273 -5.735 1.00 0.00 C ATOM 807 SG CYS A 60 12.220 -2.957 -7.321 1.00 0.00 S ATOM 0 H CYS A 60 13.089 -4.498 -4.708 1.00 0.00 H new ATOM 0 HA CYS A 60 14.806 -2.914 -6.168 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.067 -2.504 -4.962 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.847 -1.187 -5.815 1.00 0.00 H new ATOM 0 HG CYS A 60 11.358 -3.904 -7.096 1.00 0.00 H new ATOM 812 N TYR A 61 14.192 -1.574 -3.198 1.00 0.00 N ATOM 813 CA TYR A 61 14.713 -0.640 -2.207 1.00 0.00 C ATOM 814 C TYR A 61 16.235 -0.721 -2.129 1.00 0.00 C ATOM 815 O TYR A 61 16.919 0.298 -2.039 1.00 0.00 O ATOM 816 CB TYR A 61 14.105 -0.929 -0.834 1.00 0.00 C ATOM 817 CG TYR A 61 14.690 -0.087 0.277 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.222 1.198 0.522 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.712 -0.576 1.082 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.755 1.971 1.536 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.250 0.189 2.098 1.00 0.00 C ATOM 822 CZ TYR A 61 15.768 1.462 2.321 1.00 0.00 C ATOM 823 OH TYR A 61 16.302 2.228 3.332 1.00 0.00 O ATOM 0 H TYR A 61 13.317 -2.026 -2.932 1.00 0.00 H new ATOM 0 HA TYR A 61 14.436 0.368 -2.515 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.029 -0.759 -0.879 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.251 -1.982 -0.596 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.428 1.600 -0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.092 -1.572 0.910 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.380 2.968 1.713 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.043 -0.207 2.714 1.00 0.00 H new ATOM 0 HH TYR A 61 17.005 1.721 3.790 1.00 0.00 H new ATOM 833 N VAL A 62 16.758 -1.943 -2.165 1.00 0.00 N ATOM 834 CA VAL A 62 18.198 -2.160 -2.100 1.00 0.00 C ATOM 835 C VAL A 62 18.870 -1.788 -3.417 1.00 0.00 C ATOM 836 O VAL A 62 19.962 -1.221 -3.430 1.00 0.00 O ATOM 837 CB VAL A 62 18.530 -3.626 -1.763 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.033 -3.858 -1.812 1.00 0.00 C ATOM 839 CG2 VAL A 62 17.969 -4.000 -0.400 1.00 0.00 C ATOM 0 H VAL A 62 16.206 -2.797 -2.239 1.00 0.00 H new ATOM 0 HA VAL A 62 18.579 -1.517 -1.307 1.00 0.00 H new ATOM 0 HB VAL A 62 18.063 -4.267 -2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.249 -4.899 -1.571 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.404 -3.633 -2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.525 -3.209 -1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.213 -5.039 -0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.405 -3.354 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 62 16.886 -3.875 -0.405 1.00 0.00 H new ATOM 849 N ALA A 63 18.208 -2.109 -4.524 1.00 0.00 N ATOM 850 CA ALA A 63 18.740 -1.807 -5.847 1.00 0.00 C ATOM 851 C ALA A 63 18.847 -0.301 -6.064 1.00 0.00 C ATOM 852 O ALA A 63 19.809 0.185 -6.660 1.00 0.00 O ATOM 853 CB ALA A 63 17.868 -2.436 -6.923 1.00 0.00 C ATOM 0 H ALA A 63 17.302 -2.578 -4.531 1.00 0.00 H new ATOM 0 HA ALA A 63 19.742 -2.230 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.277 -2.202 -7.906 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.846 -3.517 -6.787 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.855 -2.040 -6.848 1.00 0.00 H new ATOM 859 N THR A 64 17.853 0.435 -5.576 1.00 0.00 N ATOM 860 CA THR A 64 17.835 1.885 -5.719 1.00 0.00 C ATOM 861 C THR A 64 19.031 2.521 -5.020 1.00 0.00 C ATOM 862 O THR A 64 19.581 3.517 -5.492 1.00 0.00 O ATOM 863 CB THR A 64 16.539 2.490 -5.145 1.00 0.00 C ATOM 864 OG1 THR A 64 16.429 2.180 -3.752 1.00 0.00 O ATOM 865 CG2 THR A 64 15.321 1.959 -5.886 1.00 0.00 C ATOM 0 H THR A 64 17.050 0.050 -5.078 1.00 0.00 H new ATOM 0 HA THR A 64 17.886 2.098 -6.787 1.00 0.00 H new ATOM 0 HB THR A 64 16.580 3.572 -5.273 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.862 1.319 -3.573 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.418 2.400 -5.464 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.394 2.222 -6.941 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.277 0.875 -5.784 1.00 0.00 H new ATOM 873 N LEU A 65 19.430 1.941 -3.894 1.00 0.00 N ATOM 874 CA LEU A 65 20.564 2.451 -3.130 1.00 0.00 C ATOM 875 C LEU A 65 21.850 2.372 -3.946 1.00 0.00 C ATOM 876 O LEU A 65 22.634 3.320 -3.979 1.00 0.00 O ATOM 877 CB LEU A 65 20.723 1.663 -1.829 1.00 0.00 C ATOM 878 CG LEU A 65 19.608 1.839 -0.797 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.738 0.806 0.311 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.633 3.247 -0.221 1.00 0.00 C ATOM 0 H LEU A 65 18.985 1.117 -3.489 1.00 0.00 H new ATOM 0 HA LEU A 65 20.370 3.497 -2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.798 0.604 -2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.667 1.950 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 65 18.650 1.688 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 65 18.936 0.947 1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.670 -0.195 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.701 0.924 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.833 3.355 0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.594 3.426 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.490 3.971 -1.023 1.00 0.00 H new ATOM 892 N GLU A 66 22.058 1.236 -4.605 1.00 0.00 N ATOM 893 CA GLU A 66 23.249 1.035 -5.422 1.00 0.00 C ATOM 894 C GLU A 66 23.509 2.247 -6.312 1.00 0.00 C ATOM 895 O GLU A 66 24.604 2.811 -6.307 1.00 0.00 O ATOM 896 CB GLU A 66 23.098 -0.220 -6.283 1.00 0.00 C ATOM 897 CG GLU A 66 23.314 -1.514 -5.516 1.00 0.00 C ATOM 898 CD GLU A 66 23.090 -2.745 -6.374 1.00 0.00 C ATOM 899 OE1 GLU A 66 23.238 -2.641 -7.609 1.00 0.00 O ATOM 900 OE2 GLU A 66 22.767 -3.811 -5.809 1.00 0.00 O ATOM 0 H GLU A 66 21.418 0.442 -4.589 1.00 0.00 H new ATOM 0 HA GLU A 66 24.100 0.908 -4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 66 22.101 -0.231 -6.723 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.810 -0.173 -7.107 1.00 0.00 H new ATOM 0 HG2 GLU A 66 24.329 -1.532 -5.119 1.00 0.00 H new ATOM 0 HG3 GLU A 66 22.638 -1.543 -4.662 1.00 0.00 H new