USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 329 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 10 CYS SG : rot 157:sc= 0.419 USER MOD Set 1.2: A 13 CYS SG : rot -55:sc= 0.345 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.6 K(o=-3.5,f=-5.2) USER MOD Set 1.4: A 38 CYS SG : rot 135:sc= -2.71 USER MOD Set 2.1: A 27 CYS SG : rot 51:sc= 2.49 USER MOD Set 2.2: A 30 CYS SG : rot -55:sc= -1.8! USER MOD Set 2.3: A 51 CYS SG : rot -124:sc= -1.59! USER MOD Set 2.4: A 54 CYS SG : rot 149:sc= -0.316 USER MOD Set 3.1: A 19 GLN :FLIP amide:sc= 1.11 F(o=0.098,f=2.2) USER MOD Set 3.2: A 21 SER OG : rot 84:sc= 1.33 USER MOD Set 3.3: A 22 ASN :FLIP amide:sc= -0.284 F(o=0.85,f=2.2) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.447 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.199 K(o=-0.2,f=-0.78) USER MOD Single : A 36 GLN : amide:sc= -2.37! C(o=-2.4!,f=-3.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.415 K(o=-0.41,f=-3.3!) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.570 8.418 -0.348 1.00 1.36 N ATOM 107 CA ALA A 8 -5.318 7.715 0.692 1.00 1.52 C ATOM 108 C ALA A 8 -6.583 7.059 0.130 1.00 1.56 C ATOM 109 O ALA A 8 -7.671 7.191 0.697 1.00 1.92 O ATOM 110 CB ALA A 8 -5.659 8.675 1.825 1.00 1.86 C ATOM 0 HA ALA A 8 -4.689 6.916 1.084 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.217 8.144 2.596 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -4.739 9.075 2.252 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.265 9.494 1.438 1.00 1.86 H new ATOM 116 N VAL A 9 -6.429 6.342 -0.984 1.00 1.42 N ATOM 117 CA VAL A 9 -7.547 5.655 -1.629 1.00 1.48 C ATOM 118 C VAL A 9 -7.044 4.476 -2.461 1.00 1.38 C ATOM 119 O VAL A 9 -6.049 4.596 -3.176 1.00 1.50 O ATOM 120 CB VAL A 9 -8.359 6.605 -2.542 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.274 7.495 -1.712 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.436 7.444 -3.415 1.00 1.71 C ATOM 0 H VAL A 9 -5.535 6.222 -1.460 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.200 5.297 -0.833 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.979 5.995 -3.199 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.836 8.155 -2.372 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.967 6.875 -1.143 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.675 8.093 -1.025 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.032 8.103 -4.047 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.781 8.043 -2.782 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.833 6.788 -4.042 1.00 1.71 H new ATOM 132 N CYS A 10 -7.730 3.337 -2.359 1.00 1.22 N ATOM 133 CA CYS A 10 -7.344 2.139 -3.101 1.00 1.15 C ATOM 134 C CYS A 10 -7.327 2.404 -4.609 1.00 1.28 C ATOM 135 O CYS A 10 -7.999 3.313 -5.093 1.00 1.45 O ATOM 136 CB CYS A 10 -8.291 0.984 -2.768 1.00 1.07 C ATOM 137 SG CYS A 10 -8.037 -0.512 -3.776 1.00 1.15 S ATOM 0 H CYS A 10 -8.555 3.220 -1.770 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.333 1.863 -2.800 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.171 0.723 -1.716 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.319 1.324 -2.897 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.504 -1.547 -3.143 1.00 1.15 H new ATOM 142 N SER A 11 -6.540 1.615 -5.340 1.00 1.24 N ATOM 143 CA SER A 11 -6.422 1.773 -6.790 1.00 1.40 C ATOM 144 C SER A 11 -7.126 0.646 -7.554 1.00 1.40 C ATOM 145 O SER A 11 -7.577 0.854 -8.683 1.00 1.56 O ATOM 146 CB SER A 11 -4.947 1.827 -7.195 1.00 1.47 C ATOM 147 OG SER A 11 -4.458 3.157 -7.176 1.00 1.98 O ATOM 0 H SER A 11 -5.975 0.860 -4.952 1.00 1.24 H new ATOM 0 HA SER A 11 -6.913 2.710 -7.054 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.358 1.211 -6.516 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.826 1.407 -8.193 1.00 1.47 H new ATOM 0 HG SER A 11 -3.513 3.162 -7.437 1.00 1.98 H new ATOM 153 N ILE A 12 -7.220 -0.544 -6.951 1.00 1.28 N ATOM 154 CA ILE A 12 -7.870 -1.677 -7.603 1.00 1.31 C ATOM 155 C ILE A 12 -9.377 -1.459 -7.705 1.00 1.40 C ATOM 156 O ILE A 12 -9.999 -1.814 -8.708 1.00 1.61 O ATOM 157 CB ILE A 12 -7.603 -3.000 -6.843 1.00 1.20 C ATOM 158 CG1 ILE A 12 -6.183 -3.502 -7.119 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.629 -4.062 -7.228 1.00 1.31 C ATOM 160 CD1 ILE A 12 -5.201 -3.190 -6.008 1.00 1.25 C ATOM 0 H ILE A 12 -6.856 -0.743 -6.019 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.445 -1.752 -8.604 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.699 -2.804 -5.775 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -6.212 -4.580 -7.274 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.823 -3.056 -8.046 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.422 -4.983 -6.682 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.629 -3.709 -6.978 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.569 -4.254 -8.299 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -4.217 -3.576 -6.274 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -5.142 -2.111 -5.867 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.537 -3.659 -5.083 1.00 1.25 H new ATOM 172 N CYS A 13 -9.957 -0.901 -6.648 1.00 1.32 N ATOM 173 CA CYS A 13 -11.393 -0.662 -6.597 1.00 1.45 C ATOM 174 C CYS A 13 -11.737 0.819 -6.385 1.00 1.60 C ATOM 175 O CYS A 13 -12.896 1.211 -6.528 1.00 1.99 O ATOM 176 CB CYS A 13 -11.999 -1.516 -5.483 1.00 1.73 C ATOM 177 SG CYS A 13 -11.770 -0.840 -3.806 1.00 1.95 S ATOM 0 H CYS A 13 -9.452 -0.605 -5.813 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.817 -0.943 -7.561 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -13.066 -1.633 -5.672 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.557 -2.511 -5.524 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.505 -0.628 -3.593 1.00 1.95 H new ATOM 182 N MET A 14 -10.734 1.640 -6.051 1.00 1.69 N ATOM 183 CA MET A 14 -10.945 3.072 -5.825 1.00 2.17 C ATOM 184 C MET A 14 -11.933 3.312 -4.683 1.00 2.06 C ATOM 185 O MET A 14 -13.085 3.688 -4.909 1.00 2.62 O ATOM 186 CB MET A 14 -11.440 3.754 -7.107 1.00 2.86 C ATOM 187 CG MET A 14 -10.375 3.863 -8.188 1.00 3.62 C ATOM 188 SD MET A 14 -10.532 2.587 -9.452 1.00 4.59 S ATOM 189 CE MET A 14 -11.167 3.546 -10.826 1.00 5.20 C ATOM 0 H MET A 14 -9.768 1.335 -5.932 1.00 1.69 H new ATOM 0 HA MET A 14 -9.987 3.509 -5.543 1.00 2.17 H new ATOM 0 HB2 MET A 14 -12.290 3.196 -7.501 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.800 4.753 -6.861 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.440 4.844 -8.658 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.389 3.794 -7.729 1.00 3.62 H new ATOM 0 HE1 MET A 14 -11.317 2.894 -11.686 1.00 5.20 H new ATOM 0 HE2 MET A 14 -12.117 4.000 -10.545 1.00 5.20 H new ATOM 0 HE3 MET A 14 -10.454 4.329 -11.084 1.00 5.20 H new ATOM 199 N ASP A 15 -11.466 3.093 -3.453 1.00 1.75 N ATOM 200 CA ASP A 15 -12.295 3.284 -2.265 1.00 1.84 C ATOM 201 C ASP A 15 -11.426 3.445 -1.019 1.00 1.75 C ATOM 202 O ASP A 15 -10.641 2.556 -0.678 1.00 2.34 O ATOM 203 CB ASP A 15 -13.253 2.100 -2.082 1.00 2.15 C ATOM 204 CG ASP A 15 -14.574 2.503 -1.447 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.571 3.402 -0.579 1.00 3.12 O ATOM 206 OD2 ASP A 15 -15.612 1.912 -1.814 1.00 2.91 O ATOM 0 H ASP A 15 -10.515 2.782 -3.255 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.879 4.194 -2.404 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.446 1.642 -3.052 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.773 1.343 -1.462 1.00 2.15 H new ATOM 211 N GLY A 16 -11.574 4.583 -0.341 1.00 1.75 N ATOM 212 CA GLY A 16 -10.803 4.842 0.862 1.00 1.76 C ATOM 213 C GLY A 16 -11.543 4.419 2.118 1.00 1.79 C ATOM 214 O GLY A 16 -11.797 5.241 3.000 1.00 2.31 O ATOM 0 H GLY A 16 -12.216 5.330 -0.606 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.854 4.310 0.805 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.569 5.905 0.920 1.00 1.76 H new ATOM 218 N GLU A 17 -11.893 3.135 2.193 1.00 1.63 N ATOM 219 CA GLU A 17 -12.617 2.598 3.343 1.00 1.86 C ATOM 220 C GLU A 17 -11.942 1.333 3.876 1.00 2.02 C ATOM 221 O GLU A 17 -12.050 0.261 3.276 1.00 2.77 O ATOM 222 CB GLU A 17 -14.069 2.297 2.956 1.00 2.00 C ATOM 223 CG GLU A 17 -15.001 2.123 4.147 1.00 2.22 C ATOM 224 CD GLU A 17 -15.755 3.394 4.493 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.408 3.965 3.594 1.00 3.35 O ATOM 226 OE2 GLU A 17 -15.695 3.818 5.667 1.00 3.24 O ATOM 0 H GLU A 17 -11.686 2.447 1.469 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.605 3.348 4.134 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.443 3.107 2.330 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.093 1.390 2.352 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -15.716 1.329 3.930 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.421 1.803 5.013 1.00 2.22 H new ATOM 233 N SER A 18 -11.246 1.466 5.005 1.00 1.91 N ATOM 234 CA SER A 18 -10.553 0.335 5.624 1.00 2.27 C ATOM 235 C SER A 18 -11.528 -0.551 6.399 1.00 2.49 C ATOM 236 O SER A 18 -12.255 -0.074 7.274 1.00 3.16 O ATOM 237 CB SER A 18 -9.443 0.830 6.559 1.00 2.71 C ATOM 238 OG SER A 18 -8.942 2.090 6.144 1.00 3.39 O ATOM 0 H SER A 18 -11.147 2.346 5.510 1.00 1.91 H new ATOM 0 HA SER A 18 -10.107 -0.258 4.826 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.829 0.907 7.576 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.631 0.103 6.580 1.00 2.71 H new ATOM 0 HG SER A 18 -8.237 2.381 6.760 1.00 3.39 H new ATOM 244 N GLN A 19 -11.539 -1.844 6.070 1.00 2.13 N ATOM 245 CA GLN A 19 -12.425 -2.805 6.729 1.00 2.49 C ATOM 246 C GLN A 19 -11.745 -4.168 6.870 1.00 2.28 C ATOM 247 O GLN A 19 -10.876 -4.519 6.078 1.00 2.07 O ATOM 248 CB GLN A 19 -13.728 -2.945 5.936 1.00 2.82 C ATOM 249 CG GLN A 19 -14.958 -3.156 6.804 1.00 3.40 C ATOM 250 CD GLN A 19 -16.238 -3.241 5.989 1.00 4.01 C ATOM 251 OE1 GLN A 19 -17.027 -2.172 6.008 1.00 4.50 O flip ATOM 252 NE2 GLN A 19 -16.514 -4.257 5.351 1.00 4.46 N flip ATOM 0 H GLN A 19 -10.943 -2.250 5.349 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.652 -2.433 7.728 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.872 -2.050 5.331 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.634 -3.784 5.246 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.838 -4.072 7.382 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -15.040 -2.337 7.518 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.879 -5.056 5.364 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -17.377 -4.300 4.809 1.00 4.46 H new ATOM 261 N ASN A 20 -12.150 -4.934 7.886 1.00 2.65 N ATOM 262 CA ASN A 20 -11.577 -6.262 8.133 1.00 2.67 C ATOM 263 C ASN A 20 -11.656 -7.145 6.888 1.00 2.02 C ATOM 264 O ASN A 20 -10.683 -7.811 6.530 1.00 2.36 O ATOM 265 CB ASN A 20 -12.297 -6.944 9.300 1.00 3.28 C ATOM 266 CG ASN A 20 -11.343 -7.672 10.228 1.00 4.11 C ATOM 267 OD1 ASN A 20 -10.633 -7.050 11.018 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.322 -8.997 10.140 1.00 4.67 N ATOM 0 H ASN A 20 -12.872 -4.659 8.551 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.526 -6.126 8.388 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.850 -6.196 9.868 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -13.028 -7.652 8.908 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -10.701 -9.538 10.741 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -11.927 -9.473 9.471 1.00 4.67 H new ATOM 275 N SER A 21 -12.815 -7.140 6.230 1.00 1.75 N ATOM 276 CA SER A 21 -13.017 -7.935 5.021 1.00 1.96 C ATOM 277 C SER A 21 -12.042 -7.510 3.919 1.00 1.96 C ATOM 278 O SER A 21 -11.597 -8.335 3.119 1.00 2.67 O ATOM 279 CB SER A 21 -14.463 -7.803 4.530 1.00 2.65 C ATOM 280 OG SER A 21 -14.953 -6.488 4.732 1.00 3.14 O ATOM 0 H SER A 21 -13.628 -6.594 6.515 1.00 1.75 H new ATOM 0 HA SER A 21 -12.823 -8.979 5.265 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.515 -8.055 3.471 1.00 2.65 H new ATOM 0 HB3 SER A 21 -15.096 -8.516 5.059 1.00 2.65 H new ATOM 0 HG SER A 21 -14.674 -5.917 3.986 1.00 3.14 H new ATOM 286 N ASN A 22 -11.710 -6.216 3.892 1.00 1.45 N ATOM 287 CA ASN A 22 -10.783 -5.672 2.901 1.00 1.59 C ATOM 288 C ASN A 22 -10.084 -4.426 3.449 1.00 1.50 C ATOM 289 O ASN A 22 -10.530 -3.301 3.225 1.00 1.99 O ATOM 290 CB ASN A 22 -11.520 -5.336 1.596 1.00 2.13 C ATOM 291 CG ASN A 22 -12.774 -4.505 1.821 1.00 2.62 C ATOM 292 OD1 ASN A 22 -13.857 -5.160 2.226 1.00 3.11 O flip ATOM 293 ND2 ASN A 22 -12.769 -3.289 1.630 1.00 3.14 N flip ATOM 0 H ASN A 22 -12.072 -5.525 4.549 1.00 1.45 H new ATOM 0 HA ASN A 22 -10.029 -6.430 2.687 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -10.845 -4.794 0.933 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -11.790 -6.262 1.089 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -11.915 -2.825 1.319 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -13.618 -2.745 1.783 1.00 3.14 H new ATOM 300 N VAL A 23 -8.989 -4.633 4.183 1.00 1.22 N ATOM 301 CA VAL A 23 -8.241 -3.518 4.768 1.00 1.33 C ATOM 302 C VAL A 23 -7.344 -2.854 3.728 1.00 1.18 C ATOM 303 O VAL A 23 -6.597 -3.529 3.015 1.00 1.44 O ATOM 304 CB VAL A 23 -7.375 -3.956 5.974 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.242 -4.208 7.199 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.548 -5.188 5.636 1.00 1.50 C ATOM 0 H VAL A 23 -8.602 -5.555 4.386 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.986 -2.805 5.122 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.687 -3.143 6.205 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.612 -4.515 8.034 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.774 -3.294 7.462 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.962 -4.996 6.979 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.950 -5.473 6.501 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.212 -6.010 5.367 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.889 -4.965 4.797 1.00 1.50 H new ATOM 316 N ILE A 24 -7.425 -1.526 3.648 1.00 0.95 N ATOM 317 CA ILE A 24 -6.621 -0.764 2.700 1.00 0.84 C ATOM 318 C ILE A 24 -5.218 -0.521 3.256 1.00 0.93 C ATOM 319 O ILE A 24 -5.029 0.276 4.177 1.00 1.20 O ATOM 320 CB ILE A 24 -7.291 0.583 2.337 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.486 1.304 1.255 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.455 1.467 3.569 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.264 2.391 0.548 1.00 1.07 C ATOM 0 H ILE A 24 -8.040 -0.958 4.230 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.543 -1.357 1.788 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.286 0.372 1.946 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.595 1.741 1.706 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -6.146 0.575 0.520 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.928 2.406 3.283 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -8.078 0.956 4.303 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.476 1.672 4.003 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.631 2.860 -0.206 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.141 1.957 0.067 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.581 3.141 1.272 1.00 1.07 H new ATOM 335 N LEU A 25 -4.239 -1.227 2.697 1.00 0.83 N ATOM 336 CA LEU A 25 -2.856 -1.104 3.144 1.00 0.96 C ATOM 337 C LEU A 25 -2.099 -0.077 2.312 1.00 0.97 C ATOM 338 O LEU A 25 -2.275 0.005 1.095 1.00 0.91 O ATOM 339 CB LEU A 25 -2.139 -2.458 3.075 1.00 1.00 C ATOM 340 CG LEU A 25 -3.024 -3.683 3.324 1.00 1.18 C ATOM 341 CD1 LEU A 25 -2.179 -4.944 3.421 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.852 -3.501 4.590 1.00 2.07 C ATOM 0 H LEU A 25 -4.378 -1.890 1.934 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.875 -0.766 4.180 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.679 -2.557 2.092 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.331 -2.460 3.806 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.705 -3.787 2.479 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.826 -5.803 3.598 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.632 -5.088 2.489 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.473 -4.846 4.245 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.473 -4.382 4.748 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -3.187 -3.368 5.443 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.489 -2.622 4.485 1.00 2.07 H new ATOM 354 N PHE A 26 -1.252 0.701 2.983 1.00 1.12 N ATOM 355 CA PHE A 26 -0.453 1.724 2.319 1.00 1.20 C ATOM 356 C PHE A 26 0.994 1.269 2.189 1.00 1.32 C ATOM 357 O PHE A 26 1.470 0.450 2.979 1.00 1.44 O ATOM 358 CB PHE A 26 -0.508 3.039 3.103 1.00 1.34 C ATOM 359 CG PHE A 26 -1.801 3.793 2.953 1.00 1.39 C ATOM 360 CD1 PHE A 26 -3.020 3.136 3.018 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.795 5.163 2.752 1.00 1.57 C ATOM 362 CE1 PHE A 26 -4.206 3.831 2.886 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.977 5.864 2.619 1.00 1.75 C ATOM 364 CZ PHE A 26 -4.185 5.197 2.686 1.00 1.79 C ATOM 0 H PHE A 26 -1.102 0.640 3.990 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.867 1.884 1.323 1.00 1.20 H new ATOM 0 HB2 PHE A 26 -0.345 2.826 4.160 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.312 3.678 2.776 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -3.042 2.068 3.174 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.854 5.690 2.699 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -5.149 3.307 2.939 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.957 6.932 2.463 1.00 1.75 H new ATOM 0 HZ PHE A 26 -5.111 5.743 2.582 1.00 1.79 H new ATOM 374 N CYS A 27 1.693 1.802 1.190 1.00 1.41 N ATOM 375 CA CYS A 27 3.092 1.444 0.966 1.00 1.61 C ATOM 376 C CYS A 27 3.990 2.027 2.059 1.00 1.74 C ATOM 377 O CYS A 27 3.504 2.559 3.059 1.00 1.77 O ATOM 378 CB CYS A 27 3.546 1.960 -0.399 1.00 1.85 C ATOM 379 SG CYS A 27 3.575 0.701 -1.711 1.00 2.57 S ATOM 0 H CYS A 27 1.317 2.479 0.526 1.00 1.41 H new ATOM 0 HA CYS A 27 3.175 0.358 0.995 1.00 1.61 H new ATOM 0 HB2 CYS A 27 2.884 2.770 -0.705 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.545 2.385 -0.299 1.00 1.85 H new ATOM 0 HG CYS A 27 2.430 0.086 -1.748 1.00 2.57 H new ATOM 384 N ASP A 28 5.302 1.930 1.852 1.00 1.97 N ATOM 385 CA ASP A 28 6.275 2.451 2.808 1.00 2.26 C ATOM 386 C ASP A 28 7.152 3.549 2.190 1.00 1.98 C ATOM 387 O ASP A 28 7.921 4.201 2.899 1.00 2.42 O ATOM 388 CB ASP A 28 7.153 1.311 3.329 1.00 2.91 C ATOM 389 CG ASP A 28 7.849 1.658 4.632 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.147 1.859 5.646 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.096 1.725 4.638 1.00 4.50 O ATOM 0 H ASP A 28 5.716 1.494 1.028 1.00 1.97 H new ATOM 0 HA ASP A 28 5.723 2.897 3.635 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.539 0.422 3.475 1.00 2.91 H new ATOM 0 HB3 ASP A 28 7.902 1.061 2.577 1.00 2.91 H new ATOM 396 N MET A 29 7.047 3.747 0.872 1.00 1.83 N ATOM 397 CA MET A 29 7.846 4.759 0.185 1.00 2.30 C ATOM 398 C MET A 29 6.986 5.622 -0.741 1.00 2.71 C ATOM 399 O MET A 29 6.853 6.827 -0.528 1.00 3.26 O ATOM 400 CB MET A 29 8.968 4.085 -0.612 1.00 2.40 C ATOM 401 CG MET A 29 10.323 4.151 0.071 1.00 2.84 C ATOM 402 SD MET A 29 11.046 5.802 0.021 1.00 3.41 S ATOM 403 CE MET A 29 11.953 5.822 1.565 1.00 3.85 C ATOM 0 H MET A 29 6.419 3.221 0.265 1.00 1.83 H new ATOM 0 HA MET A 29 8.280 5.414 0.940 1.00 2.30 H new ATOM 0 HB2 MET A 29 8.706 3.040 -0.780 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.041 4.557 -1.592 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.218 3.836 1.109 1.00 2.84 H new ATOM 0 HG3 MET A 29 11.002 3.446 -0.409 1.00 2.84 H new ATOM 0 HE1 MET A 29 12.456 6.782 1.679 1.00 3.85 H new ATOM 0 HE2 MET A 29 11.262 5.674 2.395 1.00 3.85 H new ATOM 0 HE3 MET A 29 12.693 5.022 1.562 1.00 3.85 H new ATOM 413 N CYS A 30 6.413 5.000 -1.773 1.00 2.69 N ATOM 414 CA CYS A 30 5.575 5.715 -2.739 1.00 3.19 C ATOM 415 C CYS A 30 4.201 6.071 -2.151 1.00 2.97 C ATOM 416 O CYS A 30 3.596 7.068 -2.548 1.00 3.58 O ATOM 417 CB CYS A 30 5.421 4.891 -4.023 1.00 4.05 C ATOM 418 SG CYS A 30 4.174 3.568 -3.933 1.00 5.06 S ATOM 0 H CYS A 30 6.514 4.003 -1.962 1.00 2.69 H new ATOM 0 HA CYS A 30 6.075 6.653 -2.981 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.160 5.563 -4.841 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.385 4.447 -4.271 1.00 4.05 H new ATOM 0 HG CYS A 30 4.437 2.792 -2.924 1.00 5.06 H new ATOM 423 N ASN A 31 3.725 5.258 -1.197 1.00 2.45 N ATOM 424 CA ASN A 31 2.433 5.481 -0.529 1.00 2.64 C ATOM 425 C ASN A 31 1.252 4.911 -1.327 1.00 2.09 C ATOM 426 O ASN A 31 0.118 5.374 -1.181 1.00 2.28 O ATOM 427 CB ASN A 31 2.209 6.974 -0.253 1.00 3.36 C ATOM 428 CG ASN A 31 1.631 7.230 1.127 1.00 4.18 C ATOM 429 OD1 ASN A 31 0.460 6.951 1.383 1.00 4.78 O ATOM 430 ND2 ASN A 31 2.452 7.763 2.027 1.00 4.65 N ATOM 0 H ASN A 31 4.222 4.430 -0.867 1.00 2.45 H new ATOM 0 HA ASN A 31 2.477 4.944 0.419 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.156 7.504 -0.351 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.536 7.382 -1.007 1.00 3.36 H new ATOM 0 HD21 ASN A 31 2.118 7.956 2.971 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.416 7.979 1.773 1.00 4.65 H new ATOM 437 N LEU A 32 1.511 3.893 -2.152 1.00 1.69 N ATOM 438 CA LEU A 32 0.457 3.261 -2.940 1.00 1.44 C ATOM 439 C LEU A 32 -0.589 2.630 -2.021 1.00 1.30 C ATOM 440 O LEU A 32 -0.258 1.802 -1.170 1.00 1.46 O ATOM 441 CB LEU A 32 1.052 2.191 -3.858 1.00 1.76 C ATOM 442 CG LEU A 32 0.171 1.780 -5.040 1.00 1.62 C ATOM 443 CD1 LEU A 32 1.016 1.136 -6.129 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.929 0.831 -4.587 1.00 2.03 C ATOM 0 H LEU A 32 2.439 3.492 -2.289 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.024 4.026 -3.550 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.003 2.556 -4.245 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.269 1.304 -3.262 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.299 2.675 -5.447 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.376 0.849 -6.964 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.767 1.847 -6.475 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.511 0.251 -5.730 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.544 0.551 -5.443 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.482 -0.064 -4.153 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.550 1.325 -3.840 1.00 2.03 H new ATOM 456 N ALA A 33 -1.846 3.029 -2.193 1.00 1.17 N ATOM 457 CA ALA A 33 -2.932 2.501 -1.371 1.00 1.05 C ATOM 458 C ALA A 33 -3.745 1.458 -2.130 1.00 0.96 C ATOM 459 O ALA A 33 -4.295 1.745 -3.193 1.00 1.10 O ATOM 460 CB ALA A 33 -3.834 3.632 -0.899 1.00 1.13 C ATOM 0 H ALA A 33 -2.138 3.713 -2.891 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.489 2.014 -0.502 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.639 3.224 -0.288 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.252 4.339 -0.308 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.258 4.144 -1.763 1.00 1.13 H new ATOM 466 N VAL A 34 -3.821 0.249 -1.570 1.00 0.82 N ATOM 467 CA VAL A 34 -4.575 -0.842 -2.184 1.00 0.77 C ATOM 468 C VAL A 34 -4.923 -1.907 -1.151 1.00 0.66 C ATOM 469 O VAL A 34 -4.058 -2.336 -0.383 1.00 0.62 O ATOM 470 CB VAL A 34 -3.786 -1.526 -3.330 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.868 -0.721 -4.616 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.335 -1.757 -2.931 1.00 0.76 C ATOM 0 H VAL A 34 -3.368 0.002 -0.690 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.481 -0.394 -2.592 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.248 -2.496 -3.513 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.304 -1.228 -5.399 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.910 -0.628 -4.921 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.448 0.271 -4.451 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.804 -2.238 -3.752 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.863 -0.801 -2.704 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.297 -2.398 -2.050 1.00 0.76 H new ATOM 482 N HIS A 35 -6.178 -2.353 -1.143 1.00 0.69 N ATOM 483 CA HIS A 35 -6.593 -3.395 -0.206 1.00 0.66 C ATOM 484 C HIS A 35 -5.829 -4.683 -0.499 1.00 0.59 C ATOM 485 O HIS A 35 -5.695 -5.078 -1.659 1.00 0.67 O ATOM 486 CB HIS A 35 -8.102 -3.672 -0.293 1.00 0.77 C ATOM 487 CG HIS A 35 -8.971 -2.464 -0.120 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.562 -1.852 -1.195 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.333 -1.813 1.013 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.266 -0.849 -0.702 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.158 -0.785 0.633 1.00 1.49 N ATOM 0 H HIS A 35 -6.914 -2.016 -1.764 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.370 -3.043 0.801 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.320 -4.124 -1.261 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.367 -4.406 0.468 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -9.030 -2.057 2.021 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.854 -0.167 -1.298 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.603 -0.103 1.247 1.00 1.49 H new ATOM 499 N GLN A 36 -5.332 -5.339 0.547 1.00 0.62 N ATOM 500 CA GLN A 36 -4.587 -6.591 0.374 1.00 0.70 C ATOM 501 C GLN A 36 -5.442 -7.658 -0.316 1.00 0.75 C ATOM 502 O GLN A 36 -4.910 -8.593 -0.913 1.00 0.89 O ATOM 503 CB GLN A 36 -4.075 -7.123 1.719 1.00 0.86 C ATOM 504 CG GLN A 36 -5.057 -6.963 2.872 1.00 0.88 C ATOM 505 CD GLN A 36 -5.498 -8.287 3.462 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.875 -9.326 3.237 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.577 -8.256 4.232 1.00 0.99 N ATOM 0 H GLN A 36 -5.428 -5.032 1.515 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.730 -6.369 -0.262 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.831 -8.180 1.609 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -3.149 -6.607 1.972 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.596 -6.359 3.653 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.933 -6.417 2.522 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -7.064 -7.374 4.393 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.920 -9.114 4.664 1.00 0.99 H new ATOM 516 N GLU A 37 -6.766 -7.498 -0.261 1.00 0.74 N ATOM 517 CA GLU A 37 -7.685 -8.432 -0.909 1.00 0.87 C ATOM 518 C GLU A 37 -7.946 -7.988 -2.344 1.00 0.92 C ATOM 519 O GLU A 37 -8.327 -8.786 -3.201 1.00 1.09 O ATOM 520 CB GLU A 37 -9.001 -8.517 -0.134 1.00 0.93 C ATOM 521 CG GLU A 37 -9.015 -9.619 0.917 1.00 1.48 C ATOM 522 CD GLU A 37 -10.215 -10.540 0.791 1.00 1.94 C ATOM 523 OE1 GLU A 37 -10.518 -10.975 -0.338 1.00 2.59 O ATOM 524 OE2 GLU A 37 -10.849 -10.829 1.826 1.00 2.46 O ATOM 0 H GLU A 37 -7.225 -6.729 0.227 1.00 0.74 H new ATOM 0 HA GLU A 37 -7.229 -9.422 -0.919 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -9.190 -7.560 0.352 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.817 -8.685 -0.836 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -8.101 -10.207 0.832 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.012 -9.168 1.909 1.00 1.48 H new ATOM 531 N CYS A 38 -7.723 -6.700 -2.585 1.00 0.83 N ATOM 532 CA CYS A 38 -7.907 -6.103 -3.889 1.00 0.95 C ATOM 533 C CYS A 38 -6.730 -6.444 -4.792 1.00 1.02 C ATOM 534 O CYS A 38 -6.904 -6.790 -5.961 1.00 1.19 O ATOM 535 CB CYS A 38 -8.011 -4.589 -3.729 1.00 0.94 C ATOM 536 SG CYS A 38 -9.619 -3.884 -4.205 1.00 1.48 S ATOM 0 H CYS A 38 -7.408 -6.043 -1.872 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.819 -6.492 -4.342 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.811 -4.332 -2.689 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -7.232 -4.119 -4.329 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.999 -3.025 -3.306 1.00 1.48 H new ATOM 541 N TYR A 39 -5.527 -6.336 -4.234 1.00 0.92 N ATOM 542 CA TYR A 39 -4.309 -6.623 -4.979 1.00 1.03 C ATOM 543 C TYR A 39 -4.050 -8.129 -5.078 1.00 1.18 C ATOM 544 O TYR A 39 -3.458 -8.600 -6.051 1.00 1.37 O ATOM 545 CB TYR A 39 -3.110 -5.927 -4.331 1.00 0.96 C ATOM 546 CG TYR A 39 -2.078 -5.444 -5.326 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.220 -6.338 -5.955 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.960 -4.095 -5.636 1.00 1.53 C ATOM 549 CE1 TYR A 39 -0.274 -5.901 -6.863 1.00 1.87 C ATOM 550 CE2 TYR A 39 -1.019 -3.650 -6.544 1.00 1.72 C ATOM 551 CZ TYR A 39 -0.177 -4.556 -7.154 1.00 1.59 C ATOM 552 OH TYR A 39 0.764 -4.118 -8.059 1.00 1.87 O ATOM 0 H TYR A 39 -5.372 -6.051 -3.267 1.00 0.92 H new ATOM 0 HA TYR A 39 -4.444 -6.238 -5.990 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.466 -5.077 -3.748 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.635 -6.616 -3.633 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.294 -7.392 -5.731 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.616 -3.382 -5.159 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.386 -6.609 -7.342 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.943 -2.598 -6.775 1.00 1.72 H new ATOM 0 HH TYR A 39 0.700 -3.144 -8.152 1.00 1.87 H new ATOM 562 N GLY A 40 -4.492 -8.879 -4.068 1.00 1.18 N ATOM 563 CA GLY A 40 -4.294 -10.320 -4.060 1.00 1.43 C ATOM 564 C GLY A 40 -3.274 -10.777 -3.024 1.00 1.35 C ATOM 565 O GLY A 40 -2.792 -11.909 -3.083 1.00 1.68 O ATOM 0 H GLY A 40 -4.985 -8.512 -3.254 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -5.247 -10.811 -3.864 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.968 -10.642 -5.049 1.00 1.43 H new ATOM 569 N VAL A 41 -2.953 -9.901 -2.070 1.00 1.19 N ATOM 570 CA VAL A 41 -1.995 -10.223 -1.015 1.00 1.17 C ATOM 571 C VAL A 41 -2.625 -11.169 0.009 1.00 1.34 C ATOM 572 O VAL A 41 -3.772 -10.975 0.412 1.00 1.45 O ATOM 573 CB VAL A 41 -1.502 -8.949 -0.297 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.367 -9.278 0.662 1.00 1.22 C ATOM 575 CG2 VAL A 41 -1.067 -7.895 -1.307 1.00 1.28 C ATOM 0 H VAL A 41 -3.345 -8.961 -2.008 1.00 1.19 H new ATOM 0 HA VAL A 41 -1.141 -10.711 -1.486 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.330 -8.542 0.283 1.00 1.07 H new ATOM 0 HG11 VAL A 41 -0.034 -8.366 1.158 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.717 -9.990 1.409 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.464 -9.713 0.107 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.723 -7.005 -0.779 1.00 1.28 H new ATOM 0 HG22 VAL A 41 -0.256 -8.290 -1.919 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.910 -7.634 -1.947 1.00 1.28 H new ATOM 585 N PRO A 42 -1.884 -12.212 0.442 1.00 1.57 N ATOM 586 CA PRO A 42 -2.387 -13.187 1.419 1.00 1.85 C ATOM 587 C PRO A 42 -2.905 -12.524 2.695 1.00 1.54 C ATOM 588 O PRO A 42 -4.088 -12.633 3.020 1.00 1.66 O ATOM 589 CB PRO A 42 -1.166 -14.066 1.718 1.00 2.31 C ATOM 590 CG PRO A 42 -0.289 -13.922 0.523 1.00 2.31 C ATOM 591 CD PRO A 42 -0.506 -12.524 0.012 1.00 1.78 C ATOM 0 HA PRO A 42 -3.239 -13.746 1.031 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.656 -13.739 2.624 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.456 -15.105 1.873 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.757 -14.083 0.785 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -0.544 -14.659 -0.238 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.215 -11.825 0.436 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.402 -12.472 -1.072 1.00 1.78 H new ATOM 599 N TYR A 43 -2.016 -11.840 3.416 1.00 1.33 N ATOM 600 CA TYR A 43 -2.385 -11.163 4.651 1.00 1.25 C ATOM 601 C TYR A 43 -1.369 -10.076 5.002 1.00 1.39 C ATOM 602 O TYR A 43 -0.239 -10.091 4.509 1.00 1.72 O ATOM 603 CB TYR A 43 -2.482 -12.177 5.792 1.00 1.44 C ATOM 604 CG TYR A 43 -3.181 -11.639 7.016 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.557 -11.478 7.031 1.00 2.52 C ATOM 606 CD2 TYR A 43 -2.462 -11.290 8.147 1.00 2.76 C ATOM 607 CE1 TYR A 43 -5.202 -10.983 8.147 1.00 3.43 C ATOM 608 CE2 TYR A 43 -3.097 -10.794 9.270 1.00 3.65 C ATOM 609 CZ TYR A 43 -4.467 -10.641 9.265 1.00 3.86 C ATOM 610 OH TYR A 43 -5.106 -10.147 10.380 1.00 4.92 O ATOM 0 H TYR A 43 -1.033 -11.742 3.161 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.356 -10.689 4.506 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -3.014 -13.060 5.438 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -1.478 -12.499 6.068 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -5.133 -11.744 6.157 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -1.388 -11.407 8.152 1.00 2.76 H new ATOM 0 HE1 TYR A 43 -6.275 -10.864 8.146 1.00 3.43 H new ATOM 0 HE2 TYR A 43 -2.524 -10.528 10.146 1.00 3.65 H new ATOM 0 HH TYR A 43 -4.445 -9.957 11.078 1.00 4.92 H new ATOM 620 N ILE A 44 -1.779 -9.137 5.857 1.00 1.56 N ATOM 621 CA ILE A 44 -0.903 -8.044 6.280 1.00 1.89 C ATOM 622 C ILE A 44 0.347 -8.583 6.983 1.00 2.05 C ATOM 623 O ILE A 44 0.249 -9.198 8.046 1.00 2.28 O ATOM 624 CB ILE A 44 -1.630 -7.064 7.229 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.997 -6.668 6.658 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.775 -5.825 7.470 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.161 -7.404 7.293 1.00 3.46 C ATOM 0 H ILE A 44 -2.712 -9.112 6.270 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.611 -7.508 5.377 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.791 -7.567 8.182 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.140 -5.596 6.793 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.001 -6.858 5.585 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.301 -5.145 8.140 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.172 -6.119 7.922 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.585 -5.324 6.521 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.094 -7.071 6.838 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.043 -8.476 7.136 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.184 -7.195 8.362 1.00 3.46 H new ATOM 639 N PRO A 45 1.543 -8.363 6.394 1.00 2.07 N ATOM 640 CA PRO A 45 2.813 -8.836 6.970 1.00 2.37 C ATOM 641 C PRO A 45 3.232 -8.051 8.215 1.00 2.75 C ATOM 642 O PRO A 45 2.587 -7.069 8.587 1.00 2.88 O ATOM 643 CB PRO A 45 3.816 -8.620 5.833 1.00 2.32 C ATOM 644 CG PRO A 45 3.241 -7.506 5.026 1.00 2.13 C ATOM 645 CD PRO A 45 1.747 -7.647 5.119 1.00 1.97 C ATOM 0 HA PRO A 45 2.743 -9.870 7.309 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.802 -8.361 6.219 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.935 -9.523 5.234 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.565 -6.539 5.411 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.574 -7.564 3.990 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.252 -6.676 5.121 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.344 -8.208 4.276 1.00 1.97 H new ATOM 653 N GLU A 46 4.316 -8.496 8.858 1.00 3.10 N ATOM 654 CA GLU A 46 4.822 -7.844 10.067 1.00 3.50 C ATOM 655 C GLU A 46 5.207 -6.390 9.794 1.00 3.03 C ATOM 656 O GLU A 46 4.687 -5.476 10.437 1.00 3.32 O ATOM 657 CB GLU A 46 6.021 -8.612 10.630 1.00 3.94 C ATOM 658 CG GLU A 46 6.089 -8.599 12.150 1.00 4.72 C ATOM 659 CD GLU A 46 5.272 -9.708 12.785 1.00 5.19 C ATOM 660 OE1 GLU A 46 4.048 -9.763 12.539 1.00 5.53 O ATOM 661 OE2 GLU A 46 5.857 -10.523 13.530 1.00 5.58 O ATOM 0 H GLU A 46 4.860 -9.306 8.560 1.00 3.10 H new ATOM 0 HA GLU A 46 4.021 -7.849 10.807 1.00 3.50 H new ATOM 0 HB2 GLU A 46 5.976 -9.645 10.285 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.939 -8.182 10.229 1.00 3.94 H new ATOM 0 HG2 GLU A 46 7.129 -8.695 12.463 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.733 -7.636 12.517 1.00 4.72 H new ATOM 668 N GLY A 47 6.110 -6.182 8.836 1.00 2.57 N ATOM 669 CA GLY A 47 6.534 -4.833 8.493 1.00 2.25 C ATOM 670 C GLY A 47 5.465 -4.084 7.719 1.00 1.99 C ATOM 671 O GLY A 47 4.275 -4.373 7.860 1.00 2.73 O ATOM 0 H GLY A 47 6.554 -6.922 8.293 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.774 -4.285 9.404 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.447 -4.879 7.899 1.00 2.25 H new ATOM 675 N GLN A 48 5.880 -3.127 6.893 1.00 1.64 N ATOM 676 CA GLN A 48 4.931 -2.353 6.097 1.00 2.18 C ATOM 677 C GLN A 48 4.728 -3.005 4.722 1.00 1.91 C ATOM 678 O GLN A 48 4.955 -4.206 4.562 1.00 1.93 O ATOM 679 CB GLN A 48 5.431 -0.909 5.955 1.00 2.91 C ATOM 680 CG GLN A 48 4.511 0.123 6.595 1.00 3.68 C ATOM 681 CD GLN A 48 3.259 0.381 5.777 1.00 4.64 C ATOM 682 OE1 GLN A 48 2.598 -0.553 5.321 1.00 5.09 O ATOM 683 NE2 GLN A 48 2.923 1.652 5.587 1.00 5.34 N ATOM 0 H GLN A 48 6.858 -2.870 6.758 1.00 1.64 H new ATOM 0 HA GLN A 48 3.966 -2.337 6.604 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.420 -0.830 6.406 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.544 -0.675 4.896 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.226 -0.219 7.590 1.00 3.68 H new ATOM 0 HG3 GLN A 48 5.055 1.059 6.723 1.00 3.68 H new ATOM 0 HE21 GLN A 48 3.498 2.396 5.982 1.00 5.34 H new ATOM 0 HE22 GLN A 48 2.090 1.884 5.046 1.00 5.34 H new ATOM 692 N TRP A 49 4.302 -2.216 3.733 1.00 2.10 N ATOM 693 CA TRP A 49 4.076 -2.729 2.389 1.00 1.86 C ATOM 694 C TRP A 49 4.947 -2.003 1.367 1.00 1.50 C ATOM 695 O TRP A 49 5.017 -0.775 1.362 1.00 1.57 O ATOM 696 CB TRP A 49 2.603 -2.588 2.004 1.00 2.07 C ATOM 697 CG TRP A 49 2.240 -3.384 0.790 1.00 1.66 C ATOM 698 CD1 TRP A 49 2.304 -4.738 0.659 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.771 -2.878 -0.465 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.905 -5.111 -0.602 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.571 -3.985 -1.311 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.501 -1.597 -0.956 1.00 1.49 C ATOM 703 CZ2 TRP A 49 1.113 -3.850 -2.619 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.046 -1.466 -2.255 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.856 -2.586 -3.072 1.00 1.26 C ATOM 0 H TRP A 49 4.108 -1.221 3.842 1.00 2.10 H new ATOM 0 HA TRP A 49 4.349 -3.784 2.387 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.982 -2.907 2.841 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.379 -1.537 1.823 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.622 -5.420 1.434 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.864 -6.068 -0.953 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.645 -0.727 -0.333 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.966 -4.712 -3.252 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.833 -0.482 -2.646 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.499 -2.449 -4.082 1.00 1.26 H new ATOM 716 N LEU A 50 5.591 -2.771 0.492 1.00 1.29 N ATOM 717 CA LEU A 50 6.436 -2.202 -0.553 1.00 1.10 C ATOM 718 C LEU A 50 6.055 -2.791 -1.906 1.00 1.01 C ATOM 719 O LEU A 50 6.411 -3.928 -2.215 1.00 1.05 O ATOM 720 CB LEU A 50 7.923 -2.472 -0.278 1.00 1.13 C ATOM 721 CG LEU A 50 8.579 -1.571 0.778 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.504 -0.108 0.361 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.930 -1.780 2.139 1.00 2.25 C ATOM 0 H LEU A 50 5.543 -3.790 0.486 1.00 1.29 H new ATOM 0 HA LEU A 50 6.279 -1.123 -0.561 1.00 1.10 H new ATOM 0 HB2 LEU A 50 8.033 -3.510 0.038 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.472 -2.364 -1.213 1.00 1.13 H new ATOM 0 HG LEU A 50 9.631 -1.846 0.857 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.975 0.512 1.124 1.00 1.45 H new ATOM 0 HD12 LEU A 50 9.023 0.027 -0.588 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.460 0.185 0.248 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.409 -1.133 2.874 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.869 -1.537 2.078 1.00 2.25 H new ATOM 0 HD23 LEU A 50 8.047 -2.821 2.442 1.00 2.25 H new ATOM 735 N CYS A 51 5.326 -2.014 -2.706 1.00 1.04 N ATOM 736 CA CYS A 51 4.897 -2.463 -4.030 1.00 1.10 C ATOM 737 C CYS A 51 6.099 -2.929 -4.860 1.00 1.15 C ATOM 738 O CYS A 51 7.251 -2.691 -4.491 1.00 1.15 O ATOM 739 CB CYS A 51 4.138 -1.340 -4.751 1.00 1.28 C ATOM 740 SG CYS A 51 5.135 0.143 -5.108 1.00 2.02 S ATOM 0 H CYS A 51 5.020 -1.072 -2.461 1.00 1.04 H new ATOM 0 HA CYS A 51 4.224 -3.311 -3.908 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.743 -1.730 -5.689 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.283 -1.048 -4.142 1.00 1.28 H new ATOM 0 HG CYS A 51 4.565 1.186 -4.582 1.00 2.02 H new ATOM 745 N ARG A 52 5.830 -3.608 -5.975 1.00 1.26 N ATOM 746 CA ARG A 52 6.898 -4.122 -6.844 1.00 1.42 C ATOM 747 C ARG A 52 7.879 -3.023 -7.267 1.00 1.50 C ATOM 748 O ARG A 52 9.049 -3.301 -7.530 1.00 1.61 O ATOM 749 CB ARG A 52 6.305 -4.785 -8.088 1.00 1.61 C ATOM 750 CG ARG A 52 5.776 -6.190 -7.839 1.00 1.88 C ATOM 751 CD ARG A 52 4.255 -6.218 -7.805 1.00 2.15 C ATOM 752 NE ARG A 52 3.697 -7.042 -8.879 1.00 2.66 N ATOM 753 CZ ARG A 52 3.486 -6.607 -10.125 1.00 3.21 C ATOM 754 NH1 ARG A 52 3.782 -5.354 -10.466 1.00 3.46 N ATOM 755 NH2 ARG A 52 2.977 -7.429 -11.034 1.00 4.03 N ATOM 0 H ARG A 52 4.886 -3.816 -6.300 1.00 1.26 H new ATOM 0 HA ARG A 52 7.451 -4.860 -6.263 1.00 1.42 H new ATOM 0 HB2 ARG A 52 5.495 -4.163 -8.469 1.00 1.61 H new ATOM 0 HB3 ARG A 52 7.068 -4.826 -8.866 1.00 1.61 H new ATOM 0 HG2 ARG A 52 6.135 -6.859 -8.621 1.00 1.88 H new ATOM 0 HG3 ARG A 52 6.169 -6.565 -6.894 1.00 1.88 H new ATOM 0 HD2 ARG A 52 3.921 -6.603 -6.842 1.00 2.15 H new ATOM 0 HD3 ARG A 52 3.872 -5.201 -7.892 1.00 2.15 H new ATOM 0 HE ARG A 52 3.454 -8.009 -8.663 1.00 2.66 H new ATOM 0 HH11 ARG A 52 4.174 -4.716 -9.773 1.00 3.46 H new ATOM 0 HH12 ARG A 52 3.617 -5.032 -11.420 1.00 3.46 H new ATOM 0 HH21 ARG A 52 2.748 -8.390 -10.781 1.00 4.03 H new ATOM 0 HH22 ARG A 52 2.815 -7.100 -11.986 1.00 4.03 H new ATOM 769 N HIS A 53 7.408 -1.775 -7.308 1.00 1.54 N ATOM 770 CA HIS A 53 8.257 -0.643 -7.673 1.00 1.68 C ATOM 771 C HIS A 53 8.977 -0.122 -6.441 1.00 1.52 C ATOM 772 O HIS A 53 10.076 0.426 -6.520 1.00 1.58 O ATOM 773 CB HIS A 53 7.423 0.476 -8.300 1.00 1.89 C ATOM 774 CG HIS A 53 7.806 0.791 -9.713 1.00 2.25 C ATOM 775 ND1 HIS A 53 8.981 1.432 -10.048 1.00 2.70 N ATOM 776 CD2 HIS A 53 7.164 0.551 -10.881 1.00 2.82 C ATOM 777 CE1 HIS A 53 9.043 1.574 -11.360 1.00 3.10 C ATOM 778 NE2 HIS A 53 7.954 1.047 -11.888 1.00 3.17 N ATOM 0 H HIS A 53 6.443 -1.524 -7.093 1.00 1.54 H new ATOM 0 HA HIS A 53 8.991 -0.980 -8.405 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.371 0.192 -8.272 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.526 1.377 -7.695 1.00 1.89 H new ATOM 0 HD2 HIS A 53 6.209 0.061 -10.998 1.00 2.82 H new ATOM 0 HE1 HIS A 53 9.848 2.042 -11.908 1.00 3.10 H new ATOM 0 HE2 HIS A 53 7.735 1.014 -12.884 1.00 3.17 H new ATOM 787 N CYS A 54 8.322 -0.302 -5.303 1.00 1.39 N ATOM 788 CA CYS A 54 8.833 0.128 -4.024 1.00 1.32 C ATOM 789 C CYS A 54 10.025 -0.726 -3.601 1.00 1.19 C ATOM 790 O CYS A 54 11.118 -0.209 -3.367 1.00 1.24 O ATOM 791 CB CYS A 54 7.708 0.015 -3.003 1.00 1.39 C ATOM 792 SG CYS A 54 7.128 1.605 -2.335 1.00 1.89 S ATOM 0 H CYS A 54 7.411 -0.757 -5.249 1.00 1.39 H new ATOM 0 HA CYS A 54 9.178 1.160 -4.091 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.865 -0.499 -3.466 1.00 1.39 H new ATOM 0 HB3 CYS A 54 8.047 -0.609 -2.176 1.00 1.39 H new ATOM 0 HG CYS A 54 5.865 1.517 -2.040 1.00 1.89 H new