USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 421 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 30 CYS SG : rot 1:sc= 0.309 USER MOD Set 1.2: A 33 CYS SG : rot -52:sc= -0.31 USER MOD Set 1.3: A 57 CYS SG : rot -64:sc= 1.11 USER MOD Set 1.4: A 60 CYS SG : rot 59:sc= 1.57 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= 0.935 USER MOD Set 2.2: A 17 CYS SG : rot -74:sc= -2.45 USER MOD Set 2.3: A 22 ASN : amide:sc= -9.01! C(o=-21!,f=-15!) USER MOD Set 2.4: A 25 HIS : no HD1:sc= -0.188 K(o=-21,f=-18) USER MOD Set 2.5: A 38 HIS : no HD1:sc= -9.95! C(o=-21!,f=-23!) USER MOD Set 2.6: A 41 CYS SG : rot 171:sc= -0.0784 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -2.9! K(o=-2.9!,f=-1.8) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -3.98! K(o=-4!,f=-2) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.065 (180deg=-0.374) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.221 X(o=-0.22,f=-0.019) USER MOD Single : A 55 TYR OH : rot 169:sc= -1.17 USER MOD Single : A 56 HIS : no HE2:sc= -2.98 X(o=-3,f=-3.3) USER MOD Single : A 67 SER OG : rot 180:sc= -0.41 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.200 13.774 6.343 1.00 0.00 N ATOM 129 CA PRO A 12 -10.253 12.513 7.090 1.00 0.00 C ATOM 130 C PRO A 12 -9.073 11.601 6.770 1.00 0.00 C ATOM 131 O PRO A 12 -8.432 11.740 5.728 1.00 0.00 O ATOM 132 CB PRO A 12 -11.563 11.877 6.620 1.00 0.00 C ATOM 133 CG PRO A 12 -11.804 12.458 5.270 1.00 0.00 C ATOM 134 CD PRO A 12 -11.252 13.856 5.316 1.00 0.00 C ATOM 0 HA PRO A 12 -10.204 12.674 8.167 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.482 10.791 6.575 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.382 12.107 7.302 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.310 11.869 4.498 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.868 12.466 5.033 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.848 14.160 4.350 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.019 14.582 5.584 1.00 0.00 H new ATOM 142 N VAL A 13 -8.792 10.666 7.672 1.00 0.00 N ATOM 143 CA VAL A 13 -7.691 9.730 7.486 1.00 0.00 C ATOM 144 C VAL A 13 -8.154 8.475 6.754 1.00 0.00 C ATOM 145 O VAL A 13 -9.235 7.950 7.024 1.00 0.00 O ATOM 146 CB VAL A 13 -7.065 9.323 8.833 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.471 10.536 9.534 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.098 8.640 9.715 1.00 0.00 C ATOM 0 H VAL A 13 -9.313 10.537 8.540 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.940 10.242 6.885 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.260 8.614 8.641 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.033 10.229 10.484 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.699 10.978 8.905 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.255 11.271 9.716 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.639 8.359 10.663 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.926 9.324 9.902 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.471 7.747 9.214 1.00 0.00 H new ATOM 158 N TYR A 14 -7.331 7.999 5.827 1.00 0.00 N ATOM 159 CA TYR A 14 -7.657 6.806 5.054 1.00 0.00 C ATOM 160 C TYR A 14 -6.666 5.683 5.343 1.00 0.00 C ATOM 161 O TYR A 14 -7.051 4.522 5.489 1.00 0.00 O ATOM 162 CB TYR A 14 -7.660 7.127 3.559 1.00 0.00 C ATOM 163 CG TYR A 14 -8.212 8.497 3.235 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.501 9.647 3.552 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.445 8.640 2.609 1.00 0.00 C ATOM 166 CE1 TYR A 14 -8.002 10.901 3.259 1.00 0.00 C ATOM 167 CE2 TYR A 14 -9.953 9.890 2.310 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.228 11.017 2.637 1.00 0.00 C ATOM 169 OH TYR A 14 -9.730 12.263 2.342 1.00 0.00 O ATOM 0 H TYR A 14 -6.433 8.421 5.592 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.652 6.473 5.349 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.641 7.056 3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.249 6.374 3.035 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.540 9.560 4.036 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.015 7.760 2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.437 11.785 3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.912 9.984 1.823 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.602 12.169 1.904 1.00 0.00 H new ATOM 179 N CYS A 15 -5.388 6.036 5.424 1.00 0.00 N ATOM 180 CA CYS A 15 -4.340 5.060 5.695 1.00 0.00 C ATOM 181 C CYS A 15 -4.512 4.447 7.082 1.00 0.00 C ATOM 182 O CYS A 15 -5.390 4.850 7.846 1.00 0.00 O ATOM 183 CB CYS A 15 -2.962 5.715 5.582 1.00 0.00 C ATOM 184 SG CYS A 15 -1.618 4.555 5.174 1.00 0.00 S ATOM 0 H CYS A 15 -5.053 6.992 5.306 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.419 4.265 4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.002 6.491 4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.728 6.208 6.525 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.624 5.209 4.650 1.00 0.00 H new ATOM 189 N LEU A 16 -3.668 3.472 7.401 1.00 0.00 N ATOM 190 CA LEU A 16 -3.726 2.803 8.696 1.00 0.00 C ATOM 191 C LEU A 16 -2.979 3.605 9.757 1.00 0.00 C ATOM 192 O LEU A 16 -3.166 3.394 10.955 1.00 0.00 O ATOM 193 CB LEU A 16 -3.134 1.397 8.592 1.00 0.00 C ATOM 194 CG LEU A 16 -3.396 0.653 7.282 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.350 -0.430 7.065 1.00 0.00 C ATOM 196 CD2 LEU A 16 -4.794 0.054 7.279 1.00 0.00 C ATOM 0 H LEU A 16 -2.935 3.127 6.781 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.772 2.729 8.993 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.056 1.467 8.737 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.528 0.797 9.412 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.327 1.367 6.461 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.552 -0.949 6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.360 0.024 7.022 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.387 -1.142 7.889 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.963 -0.472 6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.892 -0.646 8.109 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.531 0.850 7.387 1.00 0.00 H new ATOM 208 N CYS A 17 -2.134 4.527 9.308 1.00 0.00 N ATOM 209 CA CYS A 17 -1.360 5.363 10.217 1.00 0.00 C ATOM 210 C CYS A 17 -2.183 6.556 10.694 1.00 0.00 C ATOM 211 O CYS A 17 -1.634 7.564 11.138 1.00 0.00 O ATOM 212 CB CYS A 17 -0.083 5.852 9.531 1.00 0.00 C ATOM 213 SG CYS A 17 -0.374 6.768 7.984 1.00 0.00 S ATOM 0 H CYS A 17 -1.968 4.714 8.319 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.091 4.760 11.084 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.466 6.492 10.222 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.554 4.993 9.318 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.714 5.936 7.045 1.00 0.00 H new ATOM 218 N ARG A 18 -3.503 6.433 10.598 1.00 0.00 N ATOM 219 CA ARG A 18 -4.402 7.501 11.019 1.00 0.00 C ATOM 220 C ARG A 18 -3.962 8.842 10.439 1.00 0.00 C ATOM 221 O ARG A 18 -3.891 9.843 11.151 1.00 0.00 O ATOM 222 CB ARG A 18 -4.450 7.585 12.545 1.00 0.00 C ATOM 223 CG ARG A 18 -5.334 6.526 13.186 1.00 0.00 C ATOM 224 CD ARG A 18 -4.773 5.129 12.970 1.00 0.00 C ATOM 225 NE ARG A 18 -5.526 4.118 13.708 1.00 0.00 N ATOM 226 CZ ARG A 18 -5.505 4.006 15.031 1.00 0.00 C ATOM 227 NH1 ARG A 18 -4.773 4.838 15.758 1.00 0.00 N ATOM 228 NH2 ARG A 18 -6.217 3.060 15.630 1.00 0.00 N ATOM 0 H ARG A 18 -3.973 5.605 10.233 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.399 7.271 10.643 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.438 7.488 12.938 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.811 8.572 12.835 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.423 6.723 14.254 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.338 6.585 12.766 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.792 4.891 11.906 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.729 5.105 13.284 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.100 3.462 13.178 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.224 5.566 15.301 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.759 4.750 16.774 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.781 2.418 15.074 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.200 2.975 16.646 1.00 0.00 H new ATOM 242 N GLN A 19 -3.667 8.853 9.143 1.00 0.00 N ATOM 243 CA GLN A 19 -3.233 10.070 8.468 1.00 0.00 C ATOM 244 C GLN A 19 -4.172 10.420 7.319 1.00 0.00 C ATOM 245 O GLN A 19 -4.738 9.548 6.660 1.00 0.00 O ATOM 246 CB GLN A 19 -1.805 9.907 7.945 1.00 0.00 C ATOM 247 CG GLN A 19 -0.764 9.784 9.046 1.00 0.00 C ATOM 248 CD GLN A 19 -0.923 10.841 10.121 1.00 0.00 C ATOM 249 OE1 GLN A 19 -0.484 11.979 9.958 1.00 0.00 O ATOM 250 NE2 GLN A 19 -1.555 10.468 11.228 1.00 0.00 N ATOM 0 H GLN A 19 -3.721 8.032 8.540 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.256 10.885 9.192 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.758 9.021 7.311 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.557 10.762 7.316 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.836 8.796 9.500 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.232 9.862 8.610 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.902 9.513 11.320 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.693 11.136 11.986 1.00 0.00 H new ATOM 259 N PRO A 20 -4.343 11.727 7.071 1.00 0.00 N ATOM 260 CA PRO A 20 -5.213 12.223 6.000 1.00 0.00 C ATOM 261 C PRO A 20 -4.648 11.933 4.614 1.00 0.00 C ATOM 262 O PRO A 20 -5.324 11.351 3.766 1.00 0.00 O ATOM 263 CB PRO A 20 -5.263 13.732 6.253 1.00 0.00 C ATOM 264 CG PRO A 20 -3.999 14.036 6.980 1.00 0.00 C ATOM 265 CD PRO A 20 -3.700 12.822 7.816 1.00 0.00 C ATOM 0 HA PRO A 20 -6.191 11.743 6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.325 14.288 5.318 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.136 14.005 6.845 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.187 14.239 6.282 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.112 14.922 7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.627 12.661 7.921 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.108 12.917 8.822 1.00 0.00 H new ATOM 273 N TYR A 21 -3.404 12.343 4.390 1.00 0.00 N ATOM 274 CA TYR A 21 -2.749 12.130 3.105 1.00 0.00 C ATOM 275 C TYR A 21 -1.305 12.620 3.141 1.00 0.00 C ATOM 276 O TYR A 21 -0.999 13.638 3.761 1.00 0.00 O ATOM 277 CB TYR A 21 -3.515 12.847 1.992 1.00 0.00 C ATOM 278 CG TYR A 21 -2.660 13.193 0.794 1.00 0.00 C ATOM 279 CD1 TYR A 21 -1.875 14.339 0.783 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.638 12.373 -0.328 1.00 0.00 C ATOM 281 CE1 TYR A 21 -1.093 14.660 -0.310 1.00 0.00 C ATOM 282 CE2 TYR A 21 -1.858 12.685 -1.425 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.087 13.829 -1.411 1.00 0.00 C ATOM 284 OH TYR A 21 -0.310 14.144 -2.502 1.00 0.00 O ATOM 0 H TYR A 21 -2.829 12.825 5.082 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.745 11.059 2.902 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.342 12.216 1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.950 13.762 2.393 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.876 14.991 1.644 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.241 11.477 -0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.490 15.556 -0.302 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.852 12.037 -2.289 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.419 13.456 -3.191 1.00 0.00 H new ATOM 294 N ASN A 22 -0.420 11.888 2.472 1.00 0.00 N ATOM 295 CA ASN A 22 0.992 12.247 2.427 1.00 0.00 C ATOM 296 C ASN A 22 1.291 13.127 1.217 1.00 0.00 C ATOM 297 O ASN A 22 0.748 12.916 0.133 1.00 0.00 O ATOM 298 CB ASN A 22 1.859 10.988 2.383 1.00 0.00 C ATOM 299 CG ASN A 22 2.102 10.404 3.761 1.00 0.00 C ATOM 300 OD1 ASN A 22 3.204 9.951 4.070 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.071 10.414 4.598 1.00 0.00 N ATOM 0 H ASN A 22 -0.656 11.042 1.953 1.00 0.00 H new ATOM 0 HA ASN A 22 1.227 12.810 3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.376 10.240 1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.816 11.225 1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.175 10.036 5.540 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.175 10.800 4.299 1.00 0.00 H new ATOM 308 N VAL A 23 2.160 14.115 1.410 1.00 0.00 N ATOM 309 CA VAL A 23 2.533 15.026 0.335 1.00 0.00 C ATOM 310 C VAL A 23 3.744 14.505 -0.431 1.00 0.00 C ATOM 311 O VAL A 23 4.835 14.380 0.124 1.00 0.00 O ATOM 312 CB VAL A 23 2.848 16.433 0.875 1.00 0.00 C ATOM 313 CG1 VAL A 23 3.912 17.107 0.023 1.00 0.00 C ATOM 314 CG2 VAL A 23 1.583 17.277 0.931 1.00 0.00 C ATOM 0 H VAL A 23 2.619 14.304 2.301 1.00 0.00 H new ATOM 0 HA VAL A 23 1.678 15.087 -0.339 1.00 0.00 H new ATOM 0 HB VAL A 23 3.238 16.336 1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.121 18.100 0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.824 16.510 0.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.555 17.195 -1.003 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.824 18.268 1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.162 17.368 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.856 16.800 1.588 1.00 0.00 H new ATOM 324 N ASN A 24 3.544 14.203 -1.710 1.00 0.00 N ATOM 325 CA ASN A 24 4.620 13.695 -2.553 1.00 0.00 C ATOM 326 C ASN A 24 4.964 12.254 -2.188 1.00 0.00 C ATOM 327 O ASN A 24 6.134 11.903 -2.033 1.00 0.00 O ATOM 328 CB ASN A 24 5.863 14.578 -2.416 1.00 0.00 C ATOM 329 CG ASN A 24 5.565 16.041 -2.678 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.946 16.390 -3.684 1.00 0.00 O ATOM 331 ND2 ASN A 24 6.004 16.906 -1.771 1.00 0.00 N ATOM 0 H ASN A 24 2.647 14.301 -2.185 1.00 0.00 H new ATOM 0 HA ASN A 24 4.278 13.717 -3.588 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.275 14.468 -1.413 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.627 14.235 -3.113 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.832 17.904 -1.893 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.513 16.572 -0.952 1.00 0.00 H new ATOM 338 N HIS A 25 3.935 11.423 -2.053 1.00 0.00 N ATOM 339 CA HIS A 25 4.128 10.019 -1.708 1.00 0.00 C ATOM 340 C HIS A 25 3.079 9.144 -2.388 1.00 0.00 C ATOM 341 O HIS A 25 1.885 9.441 -2.344 1.00 0.00 O ATOM 342 CB HIS A 25 4.061 9.831 -0.192 1.00 0.00 C ATOM 343 CG HIS A 25 5.352 10.130 0.506 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.419 10.806 1.706 1.00 0.00 N ATOM 345 CD2 HIS A 25 6.629 9.839 0.168 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.683 10.920 2.074 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.437 10.341 1.158 1.00 0.00 N ATOM 0 H HIS A 25 2.960 11.697 -2.177 1.00 0.00 H new ATOM 0 HA HIS A 25 5.114 9.715 -2.061 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.281 10.477 0.212 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.769 8.804 0.026 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.953 9.310 -0.716 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.039 11.404 2.971 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.455 10.277 1.182 1.00 0.00 H new ATOM 356 N PHE A 26 3.533 8.064 -3.016 1.00 0.00 N ATOM 357 CA PHE A 26 2.634 7.147 -3.706 1.00 0.00 C ATOM 358 C PHE A 26 1.385 6.878 -2.872 1.00 0.00 C ATOM 359 O PHE A 26 1.453 6.778 -1.647 1.00 0.00 O ATOM 360 CB PHE A 26 3.351 5.829 -4.010 1.00 0.00 C ATOM 361 CG PHE A 26 2.419 4.662 -4.166 1.00 0.00 C ATOM 362 CD1 PHE A 26 1.709 4.176 -3.079 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.253 4.050 -5.398 1.00 0.00 C ATOM 364 CE1 PHE A 26 0.851 3.102 -3.219 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.396 2.976 -5.543 1.00 0.00 C ATOM 366 CZ PHE A 26 0.694 2.500 -4.452 1.00 0.00 C ATOM 0 H PHE A 26 4.518 7.803 -3.061 1.00 0.00 H new ATOM 0 HA PHE A 26 2.330 7.613 -4.643 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.933 5.944 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.057 5.615 -3.208 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.828 4.642 -2.112 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.800 4.417 -6.254 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.303 2.733 -2.364 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.275 2.508 -6.509 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.025 1.660 -4.563 1.00 0.00 H new ATOM 376 N MET A 27 0.245 6.763 -3.545 1.00 0.00 N ATOM 377 CA MET A 27 -1.020 6.505 -2.867 1.00 0.00 C ATOM 378 C MET A 27 -2.042 5.909 -3.830 1.00 0.00 C ATOM 379 O MET A 27 -2.299 6.465 -4.898 1.00 0.00 O ATOM 380 CB MET A 27 -1.569 7.797 -2.258 1.00 0.00 C ATOM 381 CG MET A 27 -1.125 8.028 -0.823 1.00 0.00 C ATOM 382 SD MET A 27 -2.251 9.102 0.088 1.00 0.00 S ATOM 383 CE MET A 27 -3.049 7.918 1.169 1.00 0.00 C ATOM 0 H MET A 27 0.171 6.844 -4.559 1.00 0.00 H new ATOM 0 HA MET A 27 -0.836 5.785 -2.070 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.250 8.641 -2.869 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.658 7.772 -2.293 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.050 7.069 -0.311 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.128 8.469 -0.822 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.945 8.365 1.600 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.325 7.032 0.598 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.364 7.636 1.968 1.00 0.00 H new ATOM 393 N ILE A 28 -2.620 4.776 -3.445 1.00 0.00 N ATOM 394 CA ILE A 28 -3.614 4.106 -4.275 1.00 0.00 C ATOM 395 C ILE A 28 -5.009 4.238 -3.675 1.00 0.00 C ATOM 396 O ILE A 28 -5.177 4.777 -2.582 1.00 0.00 O ATOM 397 CB ILE A 28 -3.283 2.613 -4.454 1.00 0.00 C ATOM 398 CG1 ILE A 28 -2.395 2.123 -3.308 1.00 0.00 C ATOM 399 CG2 ILE A 28 -2.604 2.378 -5.795 1.00 0.00 C ATOM 400 CD1 ILE A 28 -3.113 2.045 -1.979 1.00 0.00 C ATOM 0 H ILE A 28 -2.417 4.303 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.593 4.594 -5.250 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.213 2.046 -4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.003 1.137 -3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.539 2.791 -3.211 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.376 1.318 -5.907 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.269 2.693 -6.599 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.680 2.954 -5.841 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.423 1.690 -1.213 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.481 3.034 -1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.952 1.354 -2.059 1.00 0.00 H new ATOM 412 N GLU A 29 -6.008 3.741 -4.398 1.00 0.00 N ATOM 413 CA GLU A 29 -7.389 3.803 -3.937 1.00 0.00 C ATOM 414 C GLU A 29 -8.069 2.443 -4.068 1.00 0.00 C ATOM 415 O GLU A 29 -8.162 1.886 -5.163 1.00 0.00 O ATOM 416 CB GLU A 29 -8.169 4.854 -4.730 1.00 0.00 C ATOM 417 CG GLU A 29 -9.669 4.805 -4.494 1.00 0.00 C ATOM 418 CD GLU A 29 -10.372 3.821 -5.409 1.00 0.00 C ATOM 419 OE1 GLU A 29 -9.766 3.419 -6.424 1.00 0.00 O ATOM 420 OE2 GLU A 29 -11.527 3.453 -5.110 1.00 0.00 O ATOM 0 H GLU A 29 -5.886 3.291 -5.305 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.380 4.085 -2.884 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.800 5.845 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.972 4.715 -5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.861 4.531 -3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.089 5.799 -4.645 1.00 0.00 H new ATOM 427 N CYS A 30 -8.541 1.913 -2.945 1.00 0.00 N ATOM 428 CA CYS A 30 -9.211 0.618 -2.933 1.00 0.00 C ATOM 429 C CYS A 30 -10.494 0.662 -3.758 1.00 0.00 C ATOM 430 O CYS A 30 -11.341 1.533 -3.563 1.00 0.00 O ATOM 431 CB CYS A 30 -9.529 0.198 -1.497 1.00 0.00 C ATOM 432 SG CYS A 30 -10.428 -1.381 -1.365 1.00 0.00 S ATOM 0 H CYS A 30 -8.472 2.360 -2.031 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.538 -0.115 -3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.597 0.121 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.121 0.981 -1.023 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.617 -1.873 -2.553 1.00 0.00 H new ATOM 437 N GLY A 31 -10.631 -0.286 -4.681 1.00 0.00 N ATOM 438 CA GLY A 31 -11.813 -0.338 -5.521 1.00 0.00 C ATOM 439 C GLY A 31 -12.938 -1.135 -4.891 1.00 0.00 C ATOM 440 O GLY A 31 -13.800 -1.668 -5.591 1.00 0.00 O ATOM 0 H GLY A 31 -9.944 -1.018 -4.862 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.158 0.677 -5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.552 -0.781 -6.482 1.00 0.00 H new ATOM 444 N LEU A 32 -12.930 -1.220 -3.565 1.00 0.00 N ATOM 445 CA LEU A 32 -13.957 -1.960 -2.840 1.00 0.00 C ATOM 446 C LEU A 32 -14.639 -1.071 -1.805 1.00 0.00 C ATOM 447 O LEU A 32 -15.866 -1.056 -1.696 1.00 0.00 O ATOM 448 CB LEU A 32 -13.344 -3.182 -2.154 1.00 0.00 C ATOM 449 CG LEU A 32 -12.704 -4.220 -3.078 1.00 0.00 C ATOM 450 CD1 LEU A 32 -12.034 -5.316 -2.266 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.745 -4.810 -4.018 1.00 0.00 C ATOM 0 H LEU A 32 -12.224 -0.786 -2.970 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.707 -2.292 -3.558 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.588 -2.837 -1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.122 -3.675 -1.571 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.941 -3.724 -3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.584 -6.045 -2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.260 -4.880 -1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.777 -5.811 -1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.272 -5.546 -4.668 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.530 -5.291 -3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.179 -4.015 -4.625 1.00 0.00 H new ATOM 463 N CYS A 33 -13.838 -0.330 -1.048 1.00 0.00 N ATOM 464 CA CYS A 33 -14.363 0.563 -0.023 1.00 0.00 C ATOM 465 C CYS A 33 -14.128 2.023 -0.400 1.00 0.00 C ATOM 466 O CYS A 33 -14.584 2.934 0.290 1.00 0.00 O ATOM 467 CB CYS A 33 -13.711 0.263 1.328 1.00 0.00 C ATOM 468 SG CYS A 33 -11.897 0.433 1.333 1.00 0.00 S ATOM 0 H CYS A 33 -12.821 -0.330 -1.125 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.437 0.394 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.130 0.933 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.971 -0.752 1.627 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.394 -0.257 0.353 1.00 0.00 H new ATOM 473 N GLN A 34 -13.412 2.236 -1.500 1.00 0.00 N ATOM 474 CA GLN A 34 -13.116 3.584 -1.969 1.00 0.00 C ATOM 475 C GLN A 34 -12.265 4.339 -0.953 1.00 0.00 C ATOM 476 O GLN A 34 -12.575 5.474 -0.589 1.00 0.00 O ATOM 477 CB GLN A 34 -14.413 4.351 -2.235 1.00 0.00 C ATOM 478 CG GLN A 34 -15.211 3.806 -3.409 1.00 0.00 C ATOM 479 CD GLN A 34 -16.073 4.865 -4.069 1.00 0.00 C ATOM 480 OE1 GLN A 34 -17.018 5.376 -3.469 1.00 0.00 O ATOM 481 NE2 GLN A 34 -15.750 5.199 -5.313 1.00 0.00 N ATOM 0 H GLN A 34 -13.027 1.492 -2.082 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.553 3.502 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -15.033 4.321 -1.339 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -14.175 5.398 -2.423 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.526 3.389 -4.147 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -15.845 2.989 -3.065 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.958 4.750 -5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.294 5.905 -5.809 1.00 0.00 H new ATOM 490 N ASP A 35 -11.191 3.702 -0.499 1.00 0.00 N ATOM 491 CA ASP A 35 -10.294 4.314 0.475 1.00 0.00 C ATOM 492 C ASP A 35 -8.895 4.485 -0.108 1.00 0.00 C ATOM 493 O ASP A 35 -8.533 3.827 -1.083 1.00 0.00 O ATOM 494 CB ASP A 35 -10.230 3.464 1.745 1.00 0.00 C ATOM 495 CG ASP A 35 -11.395 3.730 2.679 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.551 3.500 2.266 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.150 4.167 3.823 1.00 0.00 O ATOM 0 H ASP A 35 -10.920 2.762 -0.790 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.687 5.299 0.726 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.220 2.409 1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.295 3.667 2.268 1.00 0.00 H new ATOM 502 N TRP A 36 -8.114 5.374 0.496 1.00 0.00 N ATOM 503 CA TRP A 36 -6.754 5.633 0.035 1.00 0.00 C ATOM 504 C TRP A 36 -5.732 5.163 1.064 1.00 0.00 C ATOM 505 O TRP A 36 -5.984 5.208 2.269 1.00 0.00 O ATOM 506 CB TRP A 36 -6.565 7.125 -0.245 1.00 0.00 C ATOM 507 CG TRP A 36 -7.233 7.582 -1.507 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.551 7.900 -1.667 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.615 7.769 -2.784 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.790 8.274 -2.967 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.618 8.203 -3.673 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.311 7.615 -3.264 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.357 8.482 -5.012 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.054 7.892 -4.593 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.072 8.323 -5.454 1.00 0.00 C ATOM 0 H TRP A 36 -8.398 5.927 1.305 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.596 5.074 -0.887 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.960 7.698 0.594 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.499 7.344 -0.307 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.296 7.863 -0.886 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.694 8.558 -3.345 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.519 7.286 -2.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.141 8.812 -5.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.051 7.774 -4.975 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.838 8.534 -6.487 1.00 0.00 H new ATOM 526 N PHE A 37 -4.579 4.711 0.583 1.00 0.00 N ATOM 527 CA PHE A 37 -3.519 4.232 1.462 1.00 0.00 C ATOM 528 C PHE A 37 -2.148 4.440 0.825 1.00 0.00 C ATOM 529 O PHE A 37 -2.035 4.612 -0.389 1.00 0.00 O ATOM 530 CB PHE A 37 -3.724 2.750 1.782 1.00 0.00 C ATOM 531 CG PHE A 37 -5.073 2.445 2.370 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.191 2.349 1.559 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.221 2.255 3.735 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.433 2.069 2.097 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.460 1.974 4.278 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.568 1.882 3.459 1.00 0.00 C ATOM 0 H PHE A 37 -4.355 4.666 -0.411 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.562 4.807 2.387 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.594 2.168 0.870 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.951 2.427 2.479 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.091 2.495 0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.359 2.327 4.381 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.297 1.996 1.453 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.562 1.826 5.343 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.538 1.664 3.882 1.00 0.00 H new ATOM 546 N HIS A 38 -1.109 4.425 1.653 1.00 0.00 N ATOM 547 CA HIS A 38 0.256 4.612 1.172 1.00 0.00 C ATOM 548 C HIS A 38 0.840 3.295 0.669 1.00 0.00 C ATOM 549 O HIS A 38 0.326 2.220 0.974 1.00 0.00 O ATOM 550 CB HIS A 38 1.137 5.184 2.283 1.00 0.00 C ATOM 551 CG HIS A 38 0.706 6.540 2.751 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.358 6.809 4.058 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.570 7.706 2.079 1.00 0.00 C ATOM 554 CE1 HIS A 38 0.025 8.083 4.169 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.145 8.650 2.982 1.00 0.00 N ATOM 0 H HIS A 38 -1.185 4.285 2.660 1.00 0.00 H new ATOM 0 HA HIS A 38 0.229 5.317 0.341 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.131 4.498 3.130 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.165 5.242 1.927 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.760 7.865 1.028 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.291 8.577 5.076 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.047 9.629 2.770 1.00 0.00 H new ATOM 563 N GLY A 39 1.918 3.388 -0.103 1.00 0.00 N ATOM 564 CA GLY A 39 2.554 2.198 -0.636 1.00 0.00 C ATOM 565 C GLY A 39 3.410 1.487 0.393 1.00 0.00 C ATOM 566 O GLY A 39 3.642 0.283 0.293 1.00 0.00 O ATOM 0 H GLY A 39 2.362 4.267 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.788 1.514 -1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.172 2.472 -1.491 1.00 0.00 H new ATOM 570 N SER A 40 3.883 2.235 1.385 1.00 0.00 N ATOM 571 CA SER A 40 4.723 1.671 2.435 1.00 0.00 C ATOM 572 C SER A 40 3.871 1.073 3.551 1.00 0.00 C ATOM 573 O SER A 40 4.253 0.085 4.178 1.00 0.00 O ATOM 574 CB SER A 40 5.652 2.744 3.006 1.00 0.00 C ATOM 575 OG SER A 40 6.807 2.899 2.200 1.00 0.00 O ATOM 0 H SER A 40 3.699 3.233 1.483 1.00 0.00 H new ATOM 0 HA SER A 40 5.325 0.876 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.120 3.693 3.071 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.946 2.473 4.020 1.00 0.00 H new ATOM 0 HG SER A 40 7.384 3.591 2.585 1.00 0.00 H new ATOM 581 N CYS A 41 2.714 1.680 3.792 1.00 0.00 N ATOM 582 CA CYS A 41 1.806 1.211 4.832 1.00 0.00 C ATOM 583 C CYS A 41 1.109 -0.078 4.404 1.00 0.00 C ATOM 584 O CYS A 41 0.880 -0.972 5.219 1.00 0.00 O ATOM 585 CB CYS A 41 0.764 2.285 5.152 1.00 0.00 C ATOM 586 SG CYS A 41 1.377 3.616 6.234 1.00 0.00 S ATOM 0 H CYS A 41 2.383 2.498 3.281 1.00 0.00 H new ATOM 0 HA CYS A 41 2.393 1.007 5.727 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.411 2.724 4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.096 1.812 5.627 1.00 0.00 H new ATOM 0 HG CYS A 41 0.491 4.565 6.299 1.00 0.00 H new ATOM 591 N VAL A 42 0.775 -0.165 3.121 1.00 0.00 N ATOM 592 CA VAL A 42 0.105 -1.344 2.584 1.00 0.00 C ATOM 593 C VAL A 42 1.104 -2.293 1.930 1.00 0.00 C ATOM 594 O VAL A 42 1.017 -3.509 2.091 1.00 0.00 O ATOM 595 CB VAL A 42 -0.970 -0.958 1.552 1.00 0.00 C ATOM 596 CG1 VAL A 42 -1.866 0.142 2.101 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.323 -0.527 0.244 1.00 0.00 C ATOM 0 H VAL A 42 0.957 0.566 2.434 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.373 -1.846 3.425 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.589 -1.833 1.353 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.620 0.402 1.358 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.357 -0.208 3.009 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.264 1.021 2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.098 -0.258 -0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.321 0.334 0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.272 -1.348 -0.155 1.00 0.00 H new ATOM 607 N GLY A 43 2.054 -1.727 1.192 1.00 0.00 N ATOM 608 CA GLY A 43 3.056 -2.537 0.525 1.00 0.00 C ATOM 609 C GLY A 43 2.879 -2.555 -0.981 1.00 0.00 C ATOM 610 O GLY A 43 3.043 -3.595 -1.619 1.00 0.00 O ATOM 0 H GLY A 43 2.147 -0.722 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.048 -2.154 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.006 -3.557 0.906 1.00 0.00 H new ATOM 614 N ILE A 44 2.541 -1.402 -1.549 1.00 0.00 N ATOM 615 CA ILE A 44 2.341 -1.290 -2.988 1.00 0.00 C ATOM 616 C ILE A 44 3.193 -0.170 -3.577 1.00 0.00 C ATOM 617 O ILE A 44 3.146 0.968 -3.110 1.00 0.00 O ATOM 618 CB ILE A 44 0.863 -1.030 -3.333 1.00 0.00 C ATOM 619 CG1 ILE A 44 0.019 -2.269 -3.023 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.720 -0.638 -4.796 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.469 -2.039 -3.170 1.00 0.00 C ATOM 0 H ILE A 44 2.400 -0.533 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 44 2.645 -2.242 -3.423 1.00 0.00 H new ATOM 0 HB ILE A 44 0.503 -0.204 -2.720 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.320 -3.079 -3.687 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.229 -2.596 -2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.331 -0.458 -5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.293 0.269 -4.987 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.095 -1.444 -5.427 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.004 -2.959 -2.935 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.785 -1.251 -2.487 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.692 -1.741 -4.195 1.00 0.00 H new ATOM 633 N GLU A 45 3.968 -0.501 -4.604 1.00 0.00 N ATOM 634 CA GLU A 45 4.829 0.478 -5.257 1.00 0.00 C ATOM 635 C GLU A 45 4.120 1.119 -6.446 1.00 0.00 C ATOM 636 O GLU A 45 3.170 0.559 -6.991 1.00 0.00 O ATOM 637 CB GLU A 45 6.130 -0.182 -5.720 1.00 0.00 C ATOM 638 CG GLU A 45 7.172 -0.309 -4.621 1.00 0.00 C ATOM 639 CD GLU A 45 7.219 0.908 -3.718 1.00 0.00 C ATOM 640 OE1 GLU A 45 7.287 2.037 -4.247 1.00 0.00 O ATOM 641 OE2 GLU A 45 7.189 0.731 -2.482 1.00 0.00 O ATOM 0 H GLU A 45 4.018 -1.439 -5.002 1.00 0.00 H new ATOM 0 HA GLU A 45 5.063 1.258 -4.532 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.905 -1.174 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.550 0.398 -6.542 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.956 -1.193 -4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.153 -0.461 -5.071 1.00 0.00 H new ATOM 648 N GLU A 46 4.590 2.298 -6.842 1.00 0.00 N ATOM 649 CA GLU A 46 4.000 3.016 -7.966 1.00 0.00 C ATOM 650 C GLU A 46 4.158 2.225 -9.261 1.00 0.00 C ATOM 651 O GLU A 46 3.266 2.218 -10.108 1.00 0.00 O ATOM 652 CB GLU A 46 4.647 4.395 -8.116 1.00 0.00 C ATOM 653 CG GLU A 46 4.142 5.177 -9.316 1.00 0.00 C ATOM 654 CD GLU A 46 4.483 6.653 -9.236 1.00 0.00 C ATOM 655 OE1 GLU A 46 4.587 7.176 -8.107 1.00 0.00 O ATOM 656 OE2 GLU A 46 4.645 7.284 -10.301 1.00 0.00 O ATOM 0 H GLU A 46 5.376 2.776 -6.402 1.00 0.00 H new ATOM 0 HA GLU A 46 2.936 3.142 -7.765 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.462 4.974 -7.211 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.727 4.273 -8.201 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.572 4.757 -10.226 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.061 5.061 -9.392 1.00 0.00 H new ATOM 663 N GLU A 47 5.300 1.560 -9.405 1.00 0.00 N ATOM 664 CA GLU A 47 5.576 0.766 -10.597 1.00 0.00 C ATOM 665 C GLU A 47 4.516 -0.316 -10.788 1.00 0.00 C ATOM 666 O GLU A 47 4.178 -0.676 -11.914 1.00 0.00 O ATOM 667 CB GLU A 47 6.962 0.126 -10.502 1.00 0.00 C ATOM 668 CG GLU A 47 7.048 -0.991 -9.475 1.00 0.00 C ATOM 669 CD GLU A 47 8.478 -1.372 -9.147 1.00 0.00 C ATOM 670 OE1 GLU A 47 9.365 -0.501 -9.260 1.00 0.00 O ATOM 671 OE2 GLU A 47 8.710 -2.542 -8.777 1.00 0.00 O ATOM 0 H GLU A 47 6.048 1.555 -8.712 1.00 0.00 H new ATOM 0 HA GLU A 47 5.550 1.432 -11.459 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.238 -0.269 -11.480 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.692 0.896 -10.251 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.540 -0.680 -8.562 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.520 -1.867 -9.851 1.00 0.00 H new ATOM 678 N ASN A 48 3.997 -0.829 -9.677 1.00 0.00 N ATOM 679 CA ASN A 48 2.978 -1.871 -9.721 1.00 0.00 C ATOM 680 C ASN A 48 1.586 -1.263 -9.866 1.00 0.00 C ATOM 681 O ASN A 48 0.735 -1.798 -10.577 1.00 0.00 O ATOM 682 CB ASN A 48 3.042 -2.730 -8.457 1.00 0.00 C ATOM 683 CG ASN A 48 4.324 -3.535 -8.369 1.00 0.00 C ATOM 684 OD1 ASN A 48 4.663 -4.286 -9.285 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.045 -3.382 -7.264 1.00 0.00 N ATOM 0 H ASN A 48 4.265 -0.540 -8.736 1.00 0.00 H new ATOM 0 HA ASN A 48 3.174 -2.500 -10.589 1.00 0.00 H new ATOM 0 HB2 ASN A 48 2.959 -2.088 -7.580 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.189 -3.408 -8.438 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.918 -3.897 -7.149 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.726 -2.749 -6.531 1.00 0.00 H new ATOM 692 N ALA A 49 1.361 -0.143 -9.187 1.00 0.00 N ATOM 693 CA ALA A 49 0.074 0.539 -9.242 1.00 0.00 C ATOM 694 C ALA A 49 -0.420 0.664 -10.680 1.00 0.00 C ATOM 695 O ALA A 49 -1.526 0.234 -11.006 1.00 0.00 O ATOM 696 CB ALA A 49 0.177 1.913 -8.596 1.00 0.00 C ATOM 0 H ALA A 49 2.054 0.311 -8.592 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.650 -0.058 -8.687 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.791 2.411 -8.644 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.477 1.804 -7.554 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.919 2.510 -9.127 1.00 0.00 H new ATOM 702 N VAL A 50 0.407 1.256 -11.536 1.00 0.00 N ATOM 703 CA VAL A 50 0.054 1.437 -12.939 1.00 0.00 C ATOM 704 C VAL A 50 -0.488 0.145 -13.540 1.00 0.00 C ATOM 705 O VAL A 50 -1.216 0.169 -14.532 1.00 0.00 O ATOM 706 CB VAL A 50 1.266 1.906 -13.766 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.363 0.853 -13.751 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.844 2.229 -15.191 1.00 0.00 C ATOM 0 H VAL A 50 1.326 1.618 -11.282 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.720 2.204 -12.975 1.00 0.00 H new ATOM 0 HB VAL A 50 1.663 2.815 -13.314 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.211 1.202 -14.340 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.683 0.676 -12.724 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.982 -0.075 -14.178 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.712 2.559 -15.762 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.421 1.338 -15.656 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.096 3.022 -15.178 1.00 0.00 H new ATOM 718 N ASP A 51 -0.130 -0.980 -12.932 1.00 0.00 N ATOM 719 CA ASP A 51 -0.582 -2.283 -13.406 1.00 0.00 C ATOM 720 C ASP A 51 -1.783 -2.767 -12.600 1.00 0.00 C ATOM 721 O ASP A 51 -2.619 -3.518 -13.104 1.00 0.00 O ATOM 722 CB ASP A 51 0.553 -3.304 -13.318 1.00 0.00 C ATOM 723 CG ASP A 51 1.538 -3.175 -14.463 1.00 0.00 C ATOM 724 OD1 ASP A 51 1.283 -3.764 -15.533 1.00 0.00 O ATOM 725 OD2 ASP A 51 2.565 -2.486 -14.288 1.00 0.00 O ATOM 0 H ASP A 51 0.472 -1.016 -12.109 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.885 -2.178 -14.448 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.080 -3.176 -12.373 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.133 -4.310 -13.315 1.00 0.00 H new ATOM 730 N ILE A 52 -1.862 -2.334 -11.346 1.00 0.00 N ATOM 731 CA ILE A 52 -2.960 -2.724 -10.471 1.00 0.00 C ATOM 732 C ILE A 52 -4.281 -2.131 -10.949 1.00 0.00 C ATOM 733 O ILE A 52 -4.594 -0.975 -10.662 1.00 0.00 O ATOM 734 CB ILE A 52 -2.707 -2.280 -9.018 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.441 -2.945 -8.472 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.906 -2.616 -8.145 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.991 -2.385 -7.141 1.00 0.00 C ATOM 0 H ILE A 52 -1.178 -1.713 -10.914 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.019 -3.812 -10.505 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.563 -1.200 -9.004 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.619 -4.015 -8.365 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.636 -2.827 -9.198 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.712 -2.296 -7.121 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.788 -2.101 -8.525 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.078 -3.692 -8.162 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.089 -2.903 -6.815 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.780 -1.321 -7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.779 -2.527 -6.401 1.00 0.00 H new ATOM 749 N ASP A 53 -5.053 -2.930 -11.677 1.00 0.00 N ATOM 750 CA ASP A 53 -6.342 -2.485 -12.193 1.00 0.00 C ATOM 751 C ASP A 53 -7.285 -2.114 -11.052 1.00 0.00 C ATOM 752 O ASP A 53 -8.015 -1.125 -11.134 1.00 0.00 O ATOM 753 CB ASP A 53 -6.974 -3.577 -13.058 1.00 0.00 C ATOM 754 CG ASP A 53 -7.827 -3.010 -14.175 1.00 0.00 C ATOM 755 OD1 ASP A 53 -8.240 -1.836 -14.069 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.081 -3.739 -15.156 1.00 0.00 O ATOM 0 H ASP A 53 -4.809 -3.889 -11.923 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.174 -1.599 -12.805 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.187 -4.199 -13.485 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.586 -4.225 -12.430 1.00 0.00 H new ATOM 761 N ILE A 54 -7.264 -2.912 -9.991 1.00 0.00 N ATOM 762 CA ILE A 54 -8.117 -2.667 -8.834 1.00 0.00 C ATOM 763 C ILE A 54 -7.401 -3.027 -7.537 1.00 0.00 C ATOM 764 O ILE A 54 -7.244 -4.203 -7.208 1.00 0.00 O ATOM 765 CB ILE A 54 -9.429 -3.468 -8.922 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.123 -3.208 -10.261 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.348 -3.108 -7.764 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.471 -3.882 -10.384 1.00 0.00 C ATOM 0 H ILE A 54 -6.666 -3.734 -9.908 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.350 -1.602 -8.834 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.194 -4.530 -8.857 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.250 -2.133 -10.393 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.478 -3.554 -11.069 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.271 -3.682 -7.840 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.853 -3.340 -6.821 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.579 -2.043 -7.800 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.904 -3.654 -11.358 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.349 -4.961 -10.285 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.133 -3.518 -9.598 1.00 0.00 H new ATOM 780 N TYR A 55 -6.969 -2.007 -6.803 1.00 0.00 N ATOM 781 CA TYR A 55 -6.269 -2.215 -5.542 1.00 0.00 C ATOM 782 C TYR A 55 -7.238 -2.646 -4.445 1.00 0.00 C ATOM 783 O TYR A 55 -8.324 -2.083 -4.304 1.00 0.00 O ATOM 784 CB TYR A 55 -5.540 -0.938 -5.121 1.00 0.00 C ATOM 785 CG TYR A 55 -5.272 -0.854 -3.636 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.336 -1.684 -3.031 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.954 0.055 -2.837 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.088 -1.612 -1.674 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.712 0.135 -1.479 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.779 -0.700 -0.902 1.00 0.00 C ATOM 791 OH TYR A 55 -4.534 -0.624 0.450 1.00 0.00 O ATOM 0 H TYR A 55 -7.092 -1.028 -7.060 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.538 -3.010 -5.689 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.592 -0.878 -5.656 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.133 -0.075 -5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.793 -2.398 -3.632 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.686 0.711 -3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.358 -2.265 -1.220 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -6.251 0.848 -0.873 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.964 0.177 0.816 1.00 0.00 H new ATOM 801 N HIS A 56 -6.837 -3.648 -3.669 1.00 0.00 N ATOM 802 CA HIS A 56 -7.668 -4.155 -2.584 1.00 0.00 C ATOM 803 C HIS A 56 -6.971 -3.979 -1.238 1.00 0.00 C ATOM 804 O HIS A 56 -6.007 -4.682 -0.930 1.00 0.00 O ATOM 805 CB HIS A 56 -7.999 -5.630 -2.812 1.00 0.00 C ATOM 806 CG HIS A 56 -9.030 -5.855 -3.875 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.631 -7.077 -4.093 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.567 -5.006 -4.781 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.491 -6.970 -5.090 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.472 -5.723 -5.524 1.00 0.00 N ATOM 0 H HIS A 56 -5.941 -4.125 -3.772 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.595 -3.581 -2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.087 -6.161 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.353 -6.063 -1.877 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.441 -7.930 -3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.328 -3.959 -4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.105 -7.767 -5.483 1.00 0.00 H new ATOM 819 N CYS A 57 -7.463 -3.038 -0.440 1.00 0.00 N ATOM 820 CA CYS A 57 -6.887 -2.769 0.872 1.00 0.00 C ATOM 821 C CYS A 57 -6.780 -4.052 1.692 1.00 0.00 C ATOM 822 O CYS A 57 -7.494 -5.027 1.462 1.00 0.00 O ATOM 823 CB CYS A 57 -7.734 -1.740 1.623 1.00 0.00 C ATOM 824 SG CYS A 57 -9.277 -2.413 2.319 1.00 0.00 S ATOM 0 H CYS A 57 -8.260 -2.448 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.884 -2.367 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.138 -1.315 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.980 -0.923 0.945 1.00 0.00 H new ATOM 0 HG CYS A 57 -10.047 -2.820 1.354 1.00 0.00 H new ATOM 829 N PRO A 58 -5.866 -4.051 2.674 1.00 0.00 N ATOM 830 CA PRO A 58 -5.643 -5.206 3.549 1.00 0.00 C ATOM 831 C PRO A 58 -6.810 -5.445 4.502 1.00 0.00 C ATOM 832 O PRO A 58 -6.732 -6.289 5.395 1.00 0.00 O ATOM 833 CB PRO A 58 -4.385 -4.822 4.331 1.00 0.00 C ATOM 834 CG PRO A 58 -4.371 -3.332 4.319 1.00 0.00 C ATOM 835 CD PRO A 58 -4.979 -2.923 3.006 1.00 0.00 C ATOM 0 HA PRO A 58 -5.543 -6.132 2.983 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.418 -5.209 5.349 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.489 -5.230 3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.942 -2.930 5.156 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.354 -2.950 4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.533 -1.988 3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.218 -2.772 2.241 1.00 0.00 H new ATOM 843 N ASP A 59 -7.890 -4.697 4.306 1.00 0.00 N ATOM 844 CA ASP A 59 -9.074 -4.828 5.147 1.00 0.00 C ATOM 845 C ASP A 59 -10.199 -5.532 4.395 1.00 0.00 C ATOM 846 O ASP A 59 -11.044 -6.194 4.999 1.00 0.00 O ATOM 847 CB ASP A 59 -9.543 -3.452 5.622 1.00 0.00 C ATOM 848 CG ASP A 59 -11.047 -3.385 5.806 1.00 0.00 C ATOM 849 OD1 ASP A 59 -11.587 -4.208 6.574 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.683 -2.511 5.181 1.00 0.00 O ATOM 0 H ASP A 59 -7.970 -3.993 3.572 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.809 -5.432 6.015 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.053 -3.210 6.565 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -9.234 -2.697 4.899 1.00 0.00 H new ATOM 855 N CYS A 60 -10.206 -5.383 3.075 1.00 0.00 N ATOM 856 CA CYS A 60 -11.228 -6.002 2.240 1.00 0.00 C ATOM 857 C CYS A 60 -10.752 -7.351 1.708 1.00 0.00 C ATOM 858 O CYS A 60 -11.544 -8.277 1.538 1.00 0.00 O ATOM 859 CB CYS A 60 -11.590 -5.081 1.073 1.00 0.00 C ATOM 860 SG CYS A 60 -12.209 -3.445 1.583 1.00 0.00 S ATOM 0 H CYS A 60 -9.514 -4.838 2.560 1.00 0.00 H new ATOM 0 HA CYS A 60 -12.114 -6.165 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.710 -4.945 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.347 -5.569 0.460 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.305 -2.843 2.298 1.00 0.00 H new ATOM 865 N GLU A 61 -9.452 -7.453 1.448 1.00 0.00 N ATOM 866 CA GLU A 61 -8.871 -8.688 0.935 1.00 0.00 C ATOM 867 C GLU A 61 -9.184 -9.862 1.858 1.00 0.00 C ATOM 868 O GLU A 61 -9.123 -11.021 1.450 1.00 0.00 O ATOM 869 CB GLU A 61 -7.356 -8.539 0.778 1.00 0.00 C ATOM 870 CG GLU A 61 -6.625 -9.864 0.643 1.00 0.00 C ATOM 871 CD GLU A 61 -5.122 -9.718 0.784 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.585 -8.675 0.353 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.483 -10.644 1.325 1.00 0.00 O ATOM 0 H GLU A 61 -8.782 -6.696 1.584 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.313 -8.888 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.149 -7.928 -0.101 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.961 -8.002 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.992 -10.556 1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.854 -10.304 -0.328 1.00 0.00 H new ATOM 880 N ALA A 62 -9.519 -9.551 3.107 1.00 0.00 N ATOM 881 CA ALA A 62 -9.844 -10.578 4.088 1.00 0.00 C ATOM 882 C ALA A 62 -11.223 -11.172 3.827 1.00 0.00 C ATOM 883 O ALA A 62 -11.647 -12.107 4.506 1.00 0.00 O ATOM 884 CB ALA A 62 -9.772 -10.005 5.496 1.00 0.00 C ATOM 0 H ALA A 62 -9.572 -8.596 3.462 1.00 0.00 H new ATOM 0 HA ALA A 62 -9.110 -11.378 3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -10.017 -10.783 6.219 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.764 -9.636 5.688 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.483 -9.184 5.592 1.00 0.00 H new ATOM 890 N VAL A 63 -11.921 -10.622 2.838 1.00 0.00 N ATOM 891 CA VAL A 63 -13.254 -11.098 2.486 1.00 0.00 C ATOM 892 C VAL A 63 -13.405 -11.243 0.976 1.00 0.00 C ATOM 893 O VAL A 63 -13.871 -12.270 0.484 1.00 0.00 O ATOM 894 CB VAL A 63 -14.346 -10.147 3.011 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.724 -10.765 2.832 1.00 0.00 C ATOM 896 CG2 VAL A 63 -14.093 -9.800 4.471 1.00 0.00 C ATOM 0 H VAL A 63 -11.586 -9.847 2.266 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.376 -12.074 2.956 1.00 0.00 H new ATOM 0 HB VAL A 63 -14.310 -9.225 2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.482 -10.079 3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.902 -10.957 1.774 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.777 -11.703 3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.874 -9.127 4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -14.101 -10.712 5.068 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -13.123 -9.312 4.566 1.00 0.00 H new ATOM 906 N PHE A 64 -13.006 -10.207 0.245 1.00 0.00 N ATOM 907 CA PHE A 64 -13.097 -10.219 -1.210 1.00 0.00 C ATOM 908 C PHE A 64 -11.999 -11.087 -1.817 1.00 0.00 C ATOM 909 O PHE A 64 -12.263 -11.937 -2.667 1.00 0.00 O ATOM 910 CB PHE A 64 -12.998 -8.794 -1.760 1.00 0.00 C ATOM 911 CG PHE A 64 -14.259 -7.996 -1.587 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.660 -7.572 -0.331 1.00 0.00 C ATOM 913 CD2 PHE A 64 -15.044 -7.671 -2.682 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.819 -6.837 -0.169 1.00 0.00 C ATOM 915 CE2 PHE A 64 -16.204 -6.936 -2.526 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.593 -6.520 -1.268 1.00 0.00 C ATOM 0 H PHE A 64 -12.617 -9.349 0.636 1.00 0.00 H new ATOM 0 HA PHE A 64 -14.063 -10.642 -1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -12.179 -8.277 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.748 -8.839 -2.820 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -14.060 -7.819 0.532 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.746 -7.996 -3.668 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -16.119 -6.511 0.816 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.806 -6.687 -3.387 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.501 -5.948 -1.144 1.00 0.00 H new ATOM 926 N GLY A 65 -10.765 -10.866 -1.375 1.00 0.00 N ATOM 927 CA GLY A 65 -9.645 -11.635 -1.885 1.00 0.00 C ATOM 928 C GLY A 65 -8.487 -10.756 -2.316 1.00 0.00 C ATOM 929 O GLY A 65 -8.309 -9.642 -1.824 1.00 0.00 O ATOM 0 H GLY A 65 -10.521 -10.168 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -9.304 -12.329 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.976 -12.236 -2.732 1.00 0.00 H new ATOM 933 N PRO A 66 -7.674 -11.261 -3.256 1.00 0.00 N ATOM 934 CA PRO A 66 -6.512 -10.531 -3.772 1.00 0.00 C ATOM 935 C PRO A 66 -6.913 -9.332 -4.624 1.00 0.00 C ATOM 936 O PRO A 66 -8.090 -9.140 -4.929 1.00 0.00 O ATOM 937 CB PRO A 66 -5.789 -11.576 -4.626 1.00 0.00 C ATOM 938 CG PRO A 66 -6.852 -12.537 -5.031 1.00 0.00 C ATOM 939 CD PRO A 66 -7.827 -12.583 -3.887 1.00 0.00 C ATOM 0 HA PRO A 66 -5.900 -10.118 -2.970 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.317 -11.119 -5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -5.001 -12.073 -4.060 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.342 -12.212 -5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.432 -13.524 -5.226 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.847 -12.747 -4.235 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.594 -13.390 -3.192 1.00 0.00 H new ATOM 947 N SER A 67 -5.927 -8.527 -5.006 1.00 0.00 N ATOM 948 CA SER A 67 -6.177 -7.344 -5.820 1.00 0.00 C ATOM 949 C SER A 67 -6.104 -7.681 -7.306 1.00 0.00 C ATOM 950 O SER A 67 -5.242 -8.447 -7.738 1.00 0.00 O ATOM 951 CB SER A 67 -5.167 -6.244 -5.485 1.00 0.00 C ATOM 952 OG SER A 67 -4.974 -6.139 -4.085 1.00 0.00 O ATOM 0 H SER A 67 -4.947 -8.673 -4.764 1.00 0.00 H new ATOM 0 HA SER A 67 -7.182 -6.986 -5.595 1.00 0.00 H new ATOM 0 HB2 SER A 67 -4.216 -6.459 -5.971 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.518 -5.291 -5.879 1.00 0.00 H new ATOM 0 HG SER A 67 -4.323 -5.431 -3.897 1.00 0.00 H new ATOM 958 N ILE A 68 -7.015 -7.105 -8.083 1.00 0.00 N ATOM 959 CA ILE A 68 -7.054 -7.343 -9.520 1.00 0.00 C ATOM 960 C ILE A 68 -5.851 -6.714 -10.214 1.00 0.00 C ATOM 961 O ILE A 68 -5.221 -5.801 -9.681 1.00 0.00 O ATOM 962 CB ILE A 68 -8.345 -6.786 -10.149 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.560 -7.181 -9.307 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.497 -7.287 -11.577 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.758 -8.677 -9.198 1.00 0.00 C ATOM 0 H ILE A 68 -7.736 -6.470 -7.741 1.00 0.00 H new ATOM 0 HA ILE A 68 -7.028 -8.423 -9.661 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.281 -5.698 -10.172 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.450 -6.763 -8.306 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.454 -6.735 -9.742 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.414 -6.885 -12.008 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.643 -6.960 -12.170 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.543 -8.376 -11.578 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.637 -8.884 -8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.900 -9.099 -10.193 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.880 -9.127 -8.735 1.00 0.00 H new ATOM 977 N MET A 69 -5.539 -7.207 -11.408 1.00 0.00 N ATOM 978 CA MET A 69 -4.413 -6.690 -12.178 1.00 0.00 C ATOM 979 C MET A 69 -4.802 -6.480 -13.637 1.00 0.00 C ATOM 980 O MET A 69 -5.457 -7.328 -14.244 1.00 0.00 O ATOM 981 CB MET A 69 -3.223 -7.648 -12.087 1.00 0.00 C ATOM 982 CG MET A 69 -2.654 -7.780 -10.684 1.00 0.00 C ATOM 983 SD MET A 69 -0.890 -8.154 -10.683 1.00 0.00 S ATOM 984 CE MET A 69 -0.196 -6.513 -10.866 1.00 0.00 C ATOM 0 H MET A 69 -6.050 -7.963 -11.863 1.00 0.00 H new ATOM 0 HA MET A 69 -4.128 -5.727 -11.755 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.532 -8.632 -12.439 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.437 -7.302 -12.758 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.825 -6.852 -10.138 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.189 -8.567 -10.152 1.00 0.00 H new ATOM 0 HE1 MET A 69 0.892 -6.578 -10.882 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.547 -6.071 -11.799 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.510 -5.890 -10.029 1.00 0.00 H new ATOM 994 N LYS A 70 -4.395 -5.346 -14.197 1.00 0.00 N ATOM 995 CA LYS A 70 -4.700 -5.024 -15.586 1.00 0.00 C ATOM 996 C LYS A 70 -4.181 -6.111 -16.522 1.00 0.00 C ATOM 997 O LYS A 70 -3.139 -6.713 -16.271 1.00 0.00 O ATOM 998 CB LYS A 70 -4.087 -3.674 -15.965 1.00 0.00 C ATOM 999 CG LYS A 70 -4.674 -2.502 -15.197 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.283 -1.174 -15.823 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.186 -0.073 -14.778 1.00 0.00 C ATOM 1002 NZ LYS A 70 -4.010 1.269 -15.400 1.00 0.00 N ATOM 0 H LYS A 70 -3.852 -4.633 -13.709 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.783 -4.966 -15.690 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.012 -3.711 -15.789 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.230 -3.506 -17.032 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.760 -2.589 -15.174 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -4.329 -2.534 -14.163 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.325 -1.279 -16.333 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.018 -0.896 -16.579 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.087 -0.074 -14.165 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.348 -0.277 -14.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.948 1.992 -14.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.137 1.278 -15.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.822 1.475 -16.016 1.00 0.00 H new