USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 446 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 26 HIS : no HE2:sc= -7.43! C(o=-8.5!,f=-9.3!) USER MOD Set 1.2: A 40 SER OG : rot 110:sc= -1.09 USER MOD Set 2.1: A 12 CYS SG : rot 166:sc= -4.45! USER MOD Set 2.2: A 15 CYS SG : rot 161:sc= 1.14 USER MOD Set 2.3: A 36 CYS SG : rot -109:sc= 0.586 USER MOD Set 2.4: A 39 CYS SG : rot 86:sc= -4.29! USER MOD Set 3.1: A 28 CYS SG : rot 137:sc= -0.803 USER MOD Set 3.2: A 30 GLN :FLIP amide:sc= -6.07! C(o=-15!,f=-11!) USER MOD Set 3.3: A 31 CYS SG : rot -69:sc= -0.371! USER MOD Set 3.4: A 56 CYS SG : rot 180:sc= 0.0356 USER MOD Set 3.5: A 59 CYS SG : rot 168:sc= -3.92! USER MOD Set 4.1: A 13 MET CE :methyl -161:sc= -4.12 (180deg=-2.81!) USER MOD Set 4.2: A 33 ASN : amide:sc= -1.39 K(o=-5.5,f=-7.8!) USER MOD Single : A 7 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.0075) USER MOD Single : A 10 GLN : amide:sc= -4.52! C(o=-4.5!,f=-8.6!) USER MOD Single : A 11 ASN : amide:sc= -4.17! C(o=-4.2!,f=-4.6!) USER MOD Single : A 17 LYS NZ :NH3+ 141:sc= -0.222 (180deg=-0.748) USER MOD Single : A 20 SER OG : rot -135:sc= 0.499 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.404 K(o=-0.4,f=-1.5) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -11.6! C(o=-12!,f=-12!) USER MOD Single : A 64 GLN : amide:sc= -0.0958 K(o=-0.096,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 7.037 -4.965 -3.066 1.00 0.00 N ATOM 74 CA ALA A 4 7.600 -3.886 -3.922 1.00 0.00 C ATOM 75 C ALA A 4 8.660 -3.119 -3.130 1.00 0.00 C ATOM 76 O ALA A 4 8.339 -2.242 -2.358 1.00 0.00 O ATOM 77 CB ALA A 4 6.414 -2.981 -4.258 1.00 0.00 C ATOM 0 HA ALA A 4 8.077 -4.267 -4.825 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.751 -2.159 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.655 -3.557 -4.787 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.989 -2.581 -3.337 1.00 0.00 H new ATOM 83 N GLU A 5 9.911 -3.473 -3.325 1.00 0.00 N ATOM 84 CA GLU A 5 11.059 -2.814 -2.606 1.00 0.00 C ATOM 85 C GLU A 5 10.617 -1.594 -1.794 1.00 0.00 C ATOM 86 O GLU A 5 10.752 -1.556 -0.588 1.00 0.00 O ATOM 87 CB GLU A 5 12.011 -2.376 -3.718 1.00 0.00 C ATOM 88 CG GLU A 5 12.720 -3.599 -4.302 1.00 0.00 C ATOM 89 CD GLU A 5 13.348 -3.227 -5.646 1.00 0.00 C ATOM 90 OE1 GLU A 5 14.457 -2.717 -5.640 1.00 0.00 O ATOM 91 OE2 GLU A 5 12.709 -3.456 -6.660 1.00 0.00 O ATOM 0 H GLU A 5 10.194 -4.211 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 5 11.513 -3.500 -1.890 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.457 -1.857 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.744 -1.672 -3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.488 -3.951 -3.614 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.011 -4.416 -4.433 1.00 0.00 H new ATOM 98 N ASP A 6 10.094 -0.597 -2.450 1.00 0.00 N ATOM 99 CA ASP A 6 9.646 0.624 -1.721 1.00 0.00 C ATOM 100 C ASP A 6 10.854 1.361 -1.135 1.00 0.00 C ATOM 101 O ASP A 6 10.713 2.295 -0.371 1.00 0.00 O ATOM 102 CB ASP A 6 8.738 0.112 -0.601 1.00 0.00 C ATOM 103 CG ASP A 6 7.397 0.845 -0.656 1.00 0.00 C ATOM 104 OD1 ASP A 6 7.290 1.789 -1.421 1.00 0.00 O ATOM 105 OD2 ASP A 6 6.498 0.449 0.069 1.00 0.00 O ATOM 0 H ASP A 6 9.957 -0.574 -3.460 1.00 0.00 H new ATOM 0 HA ASP A 6 9.128 1.326 -2.374 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.582 -0.962 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.212 0.271 0.367 1.00 0.00 H new ATOM 110 N ASN A 7 12.041 0.945 -1.486 1.00 0.00 N ATOM 111 CA ASN A 7 13.256 1.620 -0.948 1.00 0.00 C ATOM 112 C ASN A 7 13.931 2.456 -2.037 1.00 0.00 C ATOM 113 O ASN A 7 14.586 3.440 -1.759 1.00 0.00 O ATOM 114 CB ASN A 7 14.175 0.482 -0.499 1.00 0.00 C ATOM 115 CG ASN A 7 15.046 0.958 0.667 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.257 0.892 0.602 1.00 0.00 O ATOM 117 ND2 ASN A 7 14.476 1.444 1.736 1.00 0.00 N ATOM 0 H ASN A 7 12.221 0.168 -2.121 1.00 0.00 H new ATOM 0 HA ASN A 7 13.018 2.301 -0.131 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.582 -0.380 -0.195 1.00 0.00 H new ATOM 0 HB3 ASN A 7 14.804 0.160 -1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 7 15.048 1.768 2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.459 1.500 1.791 1.00 0.00 H new ATOM 124 N GLU A 8 13.783 2.072 -3.277 1.00 0.00 N ATOM 125 CA GLU A 8 14.426 2.850 -4.376 1.00 0.00 C ATOM 126 C GLU A 8 13.426 3.142 -5.500 1.00 0.00 C ATOM 127 O GLU A 8 13.700 3.914 -6.397 1.00 0.00 O ATOM 128 CB GLU A 8 15.553 1.951 -4.886 1.00 0.00 C ATOM 129 CG GLU A 8 16.361 1.422 -3.700 1.00 0.00 C ATOM 130 CD GLU A 8 17.585 0.660 -4.215 1.00 0.00 C ATOM 131 OE1 GLU A 8 17.798 0.664 -5.416 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.287 0.086 -3.398 1.00 0.00 O ATOM 0 H GLU A 8 13.247 1.257 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 8 14.791 3.817 -4.028 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.139 1.120 -5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 8 16.201 2.510 -5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.676 2.249 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 8 15.742 0.766 -3.088 1.00 0.00 H new ATOM 139 N VAL A 9 12.268 2.537 -5.465 1.00 0.00 N ATOM 140 CA VAL A 9 11.269 2.796 -6.542 1.00 0.00 C ATOM 141 C VAL A 9 10.605 4.160 -6.334 1.00 0.00 C ATOM 142 O VAL A 9 10.386 4.590 -5.219 1.00 0.00 O ATOM 143 CB VAL A 9 10.236 1.675 -6.416 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.105 1.904 -7.423 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.904 0.329 -6.703 1.00 0.00 C ATOM 0 H VAL A 9 11.973 1.880 -4.743 1.00 0.00 H new ATOM 0 HA VAL A 9 11.730 2.813 -7.529 1.00 0.00 H new ATOM 0 HB VAL A 9 9.829 1.672 -5.405 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.370 1.105 -7.332 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.626 2.862 -7.221 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.513 1.909 -8.434 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.167 -0.469 -6.613 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.312 0.334 -7.714 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.709 0.162 -5.987 1.00 0.00 H new ATOM 155 N GLN A 10 10.281 4.837 -7.399 1.00 0.00 N ATOM 156 CA GLN A 10 9.627 6.169 -7.270 1.00 0.00 C ATOM 157 C GLN A 10 8.870 6.506 -8.557 1.00 0.00 C ATOM 158 O GLN A 10 8.820 7.641 -8.988 1.00 0.00 O ATOM 159 CB GLN A 10 10.773 7.158 -7.028 1.00 0.00 C ATOM 160 CG GLN A 10 11.490 7.479 -8.346 1.00 0.00 C ATOM 161 CD GLN A 10 11.833 6.183 -9.082 1.00 0.00 C ATOM 162 OE1 GLN A 10 11.274 5.894 -10.122 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.736 5.383 -8.582 1.00 0.00 N ATOM 0 H GLN A 10 10.441 4.525 -8.357 1.00 0.00 H new ATOM 0 HA GLN A 10 8.898 6.199 -6.460 1.00 0.00 H new ATOM 0 HB2 GLN A 10 10.383 8.075 -6.586 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.481 6.736 -6.315 1.00 0.00 H new ATOM 0 HG2 GLN A 10 10.855 8.106 -8.972 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.400 8.046 -8.147 1.00 0.00 H new ATOM 0 HE21 GLN A 10 13.205 5.625 -7.709 1.00 0.00 H new ATOM 0 HE22 GLN A 10 12.972 4.516 -9.064 1.00 0.00 H new ATOM 172 N ASN A 11 8.276 5.521 -9.172 1.00 0.00 N ATOM 173 CA ASN A 11 7.518 5.771 -10.430 1.00 0.00 C ATOM 174 C ASN A 11 6.577 4.596 -10.721 1.00 0.00 C ATOM 175 O ASN A 11 7.009 3.476 -10.909 1.00 0.00 O ATOM 176 CB ASN A 11 8.597 5.887 -11.507 1.00 0.00 C ATOM 177 CG ASN A 11 7.972 6.373 -12.813 1.00 0.00 C ATOM 178 OD1 ASN A 11 8.052 7.539 -13.144 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.346 5.521 -13.571 1.00 0.00 N ATOM 0 H ASN A 11 8.283 4.551 -8.857 1.00 0.00 H new ATOM 0 HA ASN A 11 6.894 6.663 -10.378 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.373 6.581 -11.184 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.077 4.920 -11.660 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.921 5.832 -14.445 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.280 4.542 -13.292 1.00 0.00 H new ATOM 186 N CYS A 12 5.293 4.840 -10.758 1.00 0.00 N ATOM 187 CA CYS A 12 4.332 3.734 -11.035 1.00 0.00 C ATOM 188 C CYS A 12 4.823 2.889 -12.213 1.00 0.00 C ATOM 189 O CYS A 12 5.260 3.407 -13.219 1.00 0.00 O ATOM 190 CB CYS A 12 3.021 4.443 -11.386 1.00 0.00 C ATOM 191 SG CYS A 12 1.903 3.290 -12.220 1.00 0.00 S ATOM 0 H CYS A 12 4.870 5.756 -10.609 1.00 0.00 H new ATOM 0 HA CYS A 12 4.219 3.055 -10.190 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.552 4.828 -10.481 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.221 5.299 -12.030 1.00 0.00 H new ATOM 0 HG CYS A 12 0.704 3.792 -12.248 1.00 0.00 H new ATOM 197 N MET A 13 4.748 1.591 -12.103 1.00 0.00 N ATOM 198 CA MET A 13 5.204 0.729 -13.227 1.00 0.00 C ATOM 199 C MET A 13 4.205 0.813 -14.383 1.00 0.00 C ATOM 200 O MET A 13 4.562 0.696 -15.540 1.00 0.00 O ATOM 201 CB MET A 13 5.251 -0.684 -12.653 1.00 0.00 C ATOM 202 CG MET A 13 6.658 -1.254 -12.841 1.00 0.00 C ATOM 203 SD MET A 13 6.588 -3.062 -12.839 1.00 0.00 S ATOM 204 CE MET A 13 6.350 -3.275 -11.059 1.00 0.00 C ATOM 0 H MET A 13 4.392 1.093 -11.287 1.00 0.00 H new ATOM 0 HA MET A 13 6.174 1.034 -13.620 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.990 -0.669 -11.595 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.519 -1.318 -13.153 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.083 -0.898 -13.779 1.00 0.00 H new ATOM 0 HG3 MET A 13 7.312 -0.905 -12.042 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.612 -4.295 -10.776 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.988 -2.574 -10.520 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.307 -3.085 -10.806 1.00 0.00 H new ATOM 214 N ALA A 14 2.954 1.021 -14.077 1.00 0.00 N ATOM 215 CA ALA A 14 1.925 1.119 -15.153 1.00 0.00 C ATOM 216 C ALA A 14 1.877 2.546 -15.713 1.00 0.00 C ATOM 217 O ALA A 14 2.543 2.867 -16.678 1.00 0.00 O ATOM 218 CB ALA A 14 0.602 0.766 -14.473 1.00 0.00 C ATOM 0 H ALA A 14 2.598 1.128 -13.127 1.00 0.00 H new ATOM 0 HA ALA A 14 2.142 0.456 -15.991 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.207 0.816 -15.202 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.661 -0.243 -14.065 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.407 1.473 -13.666 1.00 0.00 H new ATOM 224 N CYS A 15 1.097 3.406 -15.111 1.00 0.00 N ATOM 225 CA CYS A 15 1.013 4.810 -15.608 1.00 0.00 C ATOM 226 C CYS A 15 2.416 5.330 -15.904 1.00 0.00 C ATOM 227 O CYS A 15 2.618 6.146 -16.782 1.00 0.00 O ATOM 228 CB CYS A 15 0.377 5.604 -14.463 1.00 0.00 C ATOM 229 SG CYS A 15 -1.363 5.137 -14.291 1.00 0.00 S ATOM 0 H CYS A 15 0.516 3.197 -14.299 1.00 0.00 H new ATOM 0 HA CYS A 15 0.432 4.895 -16.526 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.910 5.409 -13.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.459 6.673 -14.659 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.787 5.472 -13.109 1.00 0.00 H new ATOM 235 N GLY A 16 3.388 4.858 -15.175 1.00 0.00 N ATOM 236 CA GLY A 16 4.787 5.317 -15.409 1.00 0.00 C ATOM 237 C GLY A 16 4.923 6.781 -14.988 1.00 0.00 C ATOM 238 O GLY A 16 5.689 7.532 -15.560 1.00 0.00 O ATOM 0 H GLY A 16 3.275 4.174 -14.427 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.483 4.699 -14.842 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.046 5.205 -16.462 1.00 0.00 H new ATOM 242 N LYS A 17 4.184 7.193 -13.995 1.00 0.00 N ATOM 243 CA LYS A 17 4.272 8.609 -13.543 1.00 0.00 C ATOM 244 C LYS A 17 5.327 8.767 -12.445 1.00 0.00 C ATOM 245 O LYS A 17 5.311 8.070 -11.449 1.00 0.00 O ATOM 246 CB LYS A 17 2.877 8.948 -13.009 1.00 0.00 C ATOM 247 CG LYS A 17 2.706 8.365 -11.604 1.00 0.00 C ATOM 248 CD LYS A 17 1.243 8.484 -11.169 1.00 0.00 C ATOM 249 CE LYS A 17 0.721 9.891 -11.475 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.146 9.726 -12.675 1.00 0.00 N ATOM 0 H LYS A 17 3.524 6.611 -13.478 1.00 0.00 H new ATOM 0 HA LYS A 17 4.570 9.275 -14.353 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.740 10.029 -12.984 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.114 8.545 -13.675 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.014 7.320 -11.594 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.349 8.894 -10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.638 7.741 -11.689 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.154 8.277 -10.102 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.158 10.295 -10.634 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.540 10.582 -11.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.985 10.333 -12.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.385 9.996 -13.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.444 8.733 -12.754 1.00 0.00 H new ATOM 264 N GLY A 18 6.234 9.688 -12.614 1.00 0.00 N ATOM 265 CA GLY A 18 7.279 9.903 -11.576 1.00 0.00 C ATOM 266 C GLY A 18 6.614 10.439 -10.307 1.00 0.00 C ATOM 267 O GLY A 18 6.355 11.619 -10.181 1.00 0.00 O ATOM 0 H GLY A 18 6.297 10.301 -13.427 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.797 8.968 -11.364 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.028 10.608 -11.936 1.00 0.00 H new ATOM 271 N PHE A 19 6.326 9.574 -9.371 1.00 0.00 N ATOM 272 CA PHE A 19 5.666 10.015 -8.106 1.00 0.00 C ATOM 273 C PHE A 19 6.211 11.368 -7.642 1.00 0.00 C ATOM 274 O PHE A 19 7.328 11.740 -7.942 1.00 0.00 O ATOM 275 CB PHE A 19 6.009 8.928 -7.088 1.00 0.00 C ATOM 276 CG PHE A 19 5.279 7.657 -7.447 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.922 7.701 -7.788 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.958 6.434 -7.441 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.244 6.523 -8.120 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.280 5.256 -7.774 1.00 0.00 C ATOM 281 CZ PHE A 19 3.923 5.302 -8.113 1.00 0.00 C ATOM 0 H PHE A 19 6.521 8.574 -9.428 1.00 0.00 H new ATOM 0 HA PHE A 19 4.591 10.144 -8.234 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.085 8.752 -7.076 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.728 9.251 -6.086 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.398 8.645 -7.795 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.005 6.399 -7.179 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.197 6.558 -8.381 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.804 4.312 -7.769 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.400 4.393 -8.370 1.00 0.00 H new ATOM 291 N SER A 20 5.423 12.103 -6.904 1.00 0.00 N ATOM 292 CA SER A 20 5.877 13.433 -6.405 1.00 0.00 C ATOM 293 C SER A 20 5.221 13.727 -5.055 1.00 0.00 C ATOM 294 O SER A 20 5.015 12.841 -4.249 1.00 0.00 O ATOM 295 CB SER A 20 5.410 14.435 -7.459 1.00 0.00 C ATOM 296 OG SER A 20 5.892 15.728 -7.121 1.00 0.00 O ATOM 0 H SER A 20 4.479 11.837 -6.624 1.00 0.00 H new ATOM 0 HA SER A 20 6.956 13.478 -6.258 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.777 14.143 -8.443 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.321 14.443 -7.514 1.00 0.00 H new ATOM 0 HG SER A 20 5.172 16.384 -7.230 1.00 0.00 H new ATOM 302 N VAL A 21 4.886 14.962 -4.801 1.00 0.00 N ATOM 303 CA VAL A 21 4.238 15.300 -3.501 1.00 0.00 C ATOM 304 C VAL A 21 2.725 15.099 -3.603 1.00 0.00 C ATOM 305 O VAL A 21 2.097 14.559 -2.714 1.00 0.00 O ATOM 306 CB VAL A 21 4.567 16.775 -3.263 1.00 0.00 C ATOM 307 CG1 VAL A 21 4.055 17.194 -1.884 1.00 0.00 C ATOM 308 CG2 VAL A 21 6.083 16.974 -3.324 1.00 0.00 C ATOM 0 H VAL A 21 5.032 15.749 -5.434 1.00 0.00 H new ATOM 0 HA VAL A 21 4.592 14.669 -2.686 1.00 0.00 H new ATOM 0 HB VAL A 21 4.088 17.383 -4.030 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.289 18.245 -1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.976 17.050 -1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.535 16.586 -1.117 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.319 18.025 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.561 16.366 -2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.450 16.673 -4.305 1.00 0.00 H new ATOM 318 N THR A 22 2.138 15.530 -4.683 1.00 0.00 N ATOM 319 CA THR A 22 0.665 15.367 -4.848 1.00 0.00 C ATOM 320 C THR A 22 0.342 14.048 -5.559 1.00 0.00 C ATOM 321 O THR A 22 -0.757 13.844 -6.036 1.00 0.00 O ATOM 322 CB THR A 22 0.228 16.558 -5.701 1.00 0.00 C ATOM 323 OG1 THR A 22 1.022 17.689 -5.371 1.00 0.00 O ATOM 324 CG2 THR A 22 -1.245 16.867 -5.430 1.00 0.00 C ATOM 0 H THR A 22 2.614 15.989 -5.460 1.00 0.00 H new ATOM 0 HA THR A 22 0.148 15.338 -3.889 1.00 0.00 H new ATOM 0 HB THR A 22 0.357 16.319 -6.757 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.745 18.454 -5.918 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.556 17.716 -6.038 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.852 15.997 -5.683 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.378 17.108 -4.375 1.00 0.00 H new ATOM 332 N VAL A 23 1.287 13.148 -5.633 1.00 0.00 N ATOM 333 CA VAL A 23 1.026 11.845 -6.310 1.00 0.00 C ATOM 334 C VAL A 23 1.808 10.729 -5.611 1.00 0.00 C ATOM 335 O VAL A 23 2.880 10.347 -6.038 1.00 0.00 O ATOM 336 CB VAL A 23 1.518 12.031 -7.747 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.716 10.663 -8.406 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.483 12.828 -8.541 1.00 0.00 C ATOM 0 H VAL A 23 2.227 13.259 -5.254 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.027 11.566 -6.280 1.00 0.00 H new ATOM 0 HB VAL A 23 2.466 12.569 -7.735 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.066 10.799 -9.429 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.454 10.091 -7.843 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.769 10.123 -8.416 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.833 12.961 -9.565 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.464 12.289 -8.548 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.341 13.804 -8.077 1.00 0.00 H new ATOM 348 N ARG A 24 1.278 10.204 -4.544 1.00 0.00 N ATOM 349 CA ARG A 24 1.989 9.112 -3.817 1.00 0.00 C ATOM 350 C ARG A 24 1.992 7.835 -4.664 1.00 0.00 C ATOM 351 O ARG A 24 1.348 7.762 -5.692 1.00 0.00 O ATOM 352 CB ARG A 24 1.190 8.905 -2.531 1.00 0.00 C ATOM 353 CG ARG A 24 -0.293 8.754 -2.868 1.00 0.00 C ATOM 354 CD ARG A 24 -1.110 9.766 -2.061 1.00 0.00 C ATOM 355 NE ARG A 24 -0.926 9.368 -0.637 1.00 0.00 N ATOM 356 CZ ARG A 24 -1.968 9.227 0.137 1.00 0.00 C ATOM 357 NH1 ARG A 24 -3.018 8.586 -0.297 1.00 0.00 N ATOM 358 NH2 ARG A 24 -1.960 9.727 1.343 1.00 0.00 N ATOM 0 H ARG A 24 0.383 10.482 -4.142 1.00 0.00 H new ATOM 0 HA ARG A 24 3.030 9.359 -3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.547 8.018 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.336 9.751 -1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.452 8.912 -3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.626 7.741 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.759 10.783 -2.234 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.162 9.739 -2.345 1.00 0.00 H new ATOM 0 HE ARG A 24 0.011 9.206 -0.268 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.024 8.196 -1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.833 8.475 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.139 10.229 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.775 9.616 1.946 1.00 0.00 H new ATOM 372 N ARG A 25 2.719 6.832 -4.250 1.00 0.00 N ATOM 373 CA ARG A 25 2.763 5.572 -5.048 1.00 0.00 C ATOM 374 C ARG A 25 1.877 4.496 -4.416 1.00 0.00 C ATOM 375 O ARG A 25 1.398 4.637 -3.310 1.00 0.00 O ATOM 376 CB ARG A 25 4.231 5.137 -5.030 1.00 0.00 C ATOM 377 CG ARG A 25 4.567 4.493 -3.683 1.00 0.00 C ATOM 378 CD ARG A 25 5.836 5.127 -3.110 1.00 0.00 C ATOM 379 NE ARG A 25 5.686 5.013 -1.633 1.00 0.00 N ATOM 380 CZ ARG A 25 6.496 5.664 -0.844 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.930 6.845 -1.188 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.873 5.136 0.288 1.00 0.00 N ATOM 0 H ARG A 25 3.281 6.830 -3.399 1.00 0.00 H new ATOM 0 HA ARG A 25 2.393 5.723 -6.062 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.420 4.430 -5.838 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.877 5.998 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.737 4.626 -2.989 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.710 3.420 -3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.729 4.608 -3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.932 6.168 -3.418 1.00 0.00 H new ATOM 0 HE ARG A 25 4.951 4.427 -1.238 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.636 7.259 -2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.563 7.355 -0.572 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.534 4.212 0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.506 5.647 0.903 1.00 0.00 H new ATOM 396 N HIS A 26 1.664 3.417 -5.119 1.00 0.00 N ATOM 397 CA HIS A 26 0.818 2.316 -4.576 1.00 0.00 C ATOM 398 C HIS A 26 1.213 0.992 -5.235 1.00 0.00 C ATOM 399 O HIS A 26 1.034 0.806 -6.422 1.00 0.00 O ATOM 400 CB HIS A 26 -0.615 2.694 -4.952 1.00 0.00 C ATOM 401 CG HIS A 26 -1.088 3.828 -4.083 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.821 3.615 -2.926 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.954 5.189 -4.196 1.00 0.00 C ATOM 404 CE1 HIS A 26 -2.098 4.819 -2.394 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.592 5.814 -3.129 1.00 0.00 N ATOM 0 H HIS A 26 2.042 3.250 -6.052 1.00 0.00 H new ATOM 0 HA HIS A 26 0.934 2.191 -3.499 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.661 2.985 -6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.272 1.833 -4.831 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -2.100 2.710 -2.547 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.432 5.698 -4.993 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.661 4.964 -1.484 1.00 0.00 H new ATOM 413 N HIS A 27 1.755 0.073 -4.486 1.00 0.00 N ATOM 414 CA HIS A 27 2.166 -1.228 -5.100 1.00 0.00 C ATOM 415 C HIS A 27 1.095 -2.304 -4.903 1.00 0.00 C ATOM 416 O HIS A 27 0.398 -2.333 -3.908 1.00 0.00 O ATOM 417 CB HIS A 27 3.472 -1.640 -4.403 1.00 0.00 C ATOM 418 CG HIS A 27 3.406 -1.330 -2.931 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.544 -1.993 -2.071 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.089 -0.426 -2.155 1.00 0.00 C ATOM 421 CE1 HIS A 27 2.728 -1.483 -0.840 1.00 0.00 C ATOM 422 NE2 HIS A 27 3.658 -0.524 -0.835 1.00 0.00 N ATOM 0 H HIS A 27 1.931 0.161 -3.485 1.00 0.00 H new ATOM 0 HA HIS A 27 2.301 -1.118 -6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.648 -2.706 -4.548 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.313 -1.114 -4.854 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.889 -2.733 -2.325 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.845 0.257 -2.514 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.189 -1.809 0.038 1.00 0.00 H new ATOM 430 N CYS A 28 0.971 -3.196 -5.851 1.00 0.00 N ATOM 431 CA CYS A 28 -0.040 -4.285 -5.731 1.00 0.00 C ATOM 432 C CYS A 28 0.413 -5.300 -4.683 1.00 0.00 C ATOM 433 O CYS A 28 1.520 -5.806 -4.734 1.00 0.00 O ATOM 434 CB CYS A 28 -0.093 -4.931 -7.116 1.00 0.00 C ATOM 435 SG CYS A 28 -1.328 -6.255 -7.118 1.00 0.00 S ATOM 0 H CYS A 28 1.528 -3.216 -6.705 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.017 -3.915 -5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.345 -4.183 -7.868 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.886 -5.332 -7.380 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.029 -6.193 -8.211 1.00 0.00 H new ATOM 441 N ARG A 29 -0.432 -5.597 -3.732 1.00 0.00 N ATOM 442 CA ARG A 29 -0.058 -6.575 -2.667 1.00 0.00 C ATOM 443 C ARG A 29 -0.191 -8.010 -3.181 1.00 0.00 C ATOM 444 O ARG A 29 0.160 -8.954 -2.503 1.00 0.00 O ATOM 445 CB ARG A 29 -1.059 -6.328 -1.539 1.00 0.00 C ATOM 446 CG ARG A 29 -0.601 -5.137 -0.696 1.00 0.00 C ATOM 447 CD ARG A 29 -1.274 -5.200 0.675 1.00 0.00 C ATOM 448 NE ARG A 29 -0.790 -3.992 1.397 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.540 -4.054 2.676 1.00 0.00 C ATOM 450 NH1 ARG A 29 0.411 -4.831 3.117 1.00 0.00 N ATOM 451 NH2 ARG A 29 -1.245 -3.344 3.512 1.00 0.00 N ATOM 0 H ARG A 29 -1.369 -5.203 -3.646 1.00 0.00 H new ATOM 0 HA ARG A 29 0.975 -6.449 -2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.048 -6.134 -1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.144 -7.217 -0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.483 -5.152 -0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.856 -4.203 -1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.360 -5.196 0.582 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.003 -6.112 1.206 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.654 -3.116 0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.958 -5.389 2.462 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.607 -4.880 4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.991 -2.741 3.166 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.050 -3.392 4.512 1.00 0.00 H new ATOM 465 N GLN A 30 -0.697 -8.185 -4.368 1.00 0.00 N ATOM 466 CA GLN A 30 -0.852 -9.565 -4.910 1.00 0.00 C ATOM 467 C GLN A 30 0.409 -9.978 -5.672 1.00 0.00 C ATOM 468 O GLN A 30 1.181 -10.798 -5.215 1.00 0.00 O ATOM 469 CB GLN A 30 -2.054 -9.491 -5.851 1.00 0.00 C ATOM 470 CG GLN A 30 -2.442 -10.902 -6.294 1.00 0.00 C ATOM 471 CD GLN A 30 -3.628 -10.829 -7.258 1.00 0.00 C ATOM 472 OE1 GLN A 30 -4.672 -10.114 -6.939 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -3.605 -11.430 -8.313 1.00 0.00 N flip ATOM 0 H GLN A 30 -1.010 -7.436 -4.986 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.001 -10.304 -4.123 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.894 -9.012 -5.348 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.812 -8.879 -6.720 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.595 -11.388 -6.779 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.702 -11.508 -5.426 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.790 -11.989 -8.564 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.401 -11.376 -8.948 1.00 0.00 H new ATOM 482 N CYS A 31 0.627 -9.414 -6.828 1.00 0.00 N ATOM 483 CA CYS A 31 1.838 -9.774 -7.618 1.00 0.00 C ATOM 484 C CYS A 31 3.070 -9.059 -7.053 1.00 0.00 C ATOM 485 O CYS A 31 4.156 -9.603 -7.022 1.00 0.00 O ATOM 486 CB CYS A 31 1.537 -9.296 -9.040 1.00 0.00 C ATOM 487 SG CYS A 31 1.424 -7.489 -9.061 1.00 0.00 S ATOM 0 H CYS A 31 0.018 -8.719 -7.260 1.00 0.00 H new ATOM 0 HA CYS A 31 2.053 -10.842 -7.586 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.321 -9.630 -9.720 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.602 -9.733 -9.391 1.00 0.00 H new ATOM 0 HG CYS A 31 0.361 -7.113 -8.413 1.00 0.00 H new ATOM 493 N GLY A 32 2.910 -7.846 -6.599 1.00 0.00 N ATOM 494 CA GLY A 32 4.070 -7.104 -6.032 1.00 0.00 C ATOM 495 C GLY A 32 4.623 -6.131 -7.073 1.00 0.00 C ATOM 496 O GLY A 32 5.736 -6.274 -7.540 1.00 0.00 O ATOM 0 H GLY A 32 2.026 -7.337 -6.596 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.763 -6.559 -5.139 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.847 -7.805 -5.727 1.00 0.00 H new ATOM 500 N ASN A 33 3.860 -5.140 -7.440 1.00 0.00 N ATOM 501 CA ASN A 33 4.356 -4.155 -8.452 1.00 0.00 C ATOM 502 C ASN A 33 4.147 -2.731 -7.932 1.00 0.00 C ATOM 503 O ASN A 33 3.604 -2.537 -6.867 1.00 0.00 O ATOM 504 CB ASN A 33 3.505 -4.404 -9.697 1.00 0.00 C ATOM 505 CG ASN A 33 4.166 -5.483 -10.558 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.037 -6.193 -10.100 1.00 0.00 O ATOM 507 ND2 ASN A 33 3.785 -5.634 -11.798 1.00 0.00 N ATOM 0 H ASN A 33 2.919 -4.966 -7.088 1.00 0.00 H new ATOM 0 HA ASN A 33 5.420 -4.269 -8.661 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.502 -4.718 -9.408 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.399 -3.482 -10.268 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.220 -6.349 -12.382 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.053 -5.037 -12.183 1.00 0.00 H new ATOM 514 N ILE A 34 4.564 -1.729 -8.667 1.00 0.00 N ATOM 515 CA ILE A 34 4.362 -0.333 -8.187 1.00 0.00 C ATOM 516 C ILE A 34 3.325 0.365 -9.071 1.00 0.00 C ATOM 517 O ILE A 34 3.465 0.430 -10.276 1.00 0.00 O ATOM 518 CB ILE A 34 5.725 0.349 -8.311 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.720 -0.312 -7.348 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.583 1.832 -7.962 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.470 0.175 -5.916 1.00 0.00 C ATOM 0 H ILE A 34 5.031 -1.819 -9.569 1.00 0.00 H new ATOM 0 HA ILE A 34 3.996 -0.296 -7.161 1.00 0.00 H new ATOM 0 HB ILE A 34 6.091 0.248 -9.333 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.618 -1.396 -7.395 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.741 -0.075 -7.648 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.553 2.321 -8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.877 2.301 -8.647 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.217 1.932 -6.940 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.181 -0.300 -5.241 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.595 1.257 -5.873 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.455 -0.085 -5.615 1.00 0.00 H new ATOM 533 N PHE A 35 2.282 0.877 -8.482 1.00 0.00 N ATOM 534 CA PHE A 35 1.227 1.559 -9.283 1.00 0.00 C ATOM 535 C PHE A 35 0.828 2.882 -8.623 1.00 0.00 C ATOM 536 O PHE A 35 0.933 3.041 -7.421 1.00 0.00 O ATOM 537 CB PHE A 35 0.052 0.582 -9.281 1.00 0.00 C ATOM 538 CG PHE A 35 0.462 -0.699 -9.971 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.189 -0.649 -11.167 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.115 -1.934 -9.413 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.571 -1.837 -11.803 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.495 -3.122 -10.050 1.00 0.00 C ATOM 543 CZ PHE A 35 1.223 -3.073 -11.244 1.00 0.00 C ATOM 0 H PHE A 35 2.113 0.853 -7.476 1.00 0.00 H new ATOM 0 HA PHE A 35 1.561 1.802 -10.292 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.259 0.373 -8.258 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.804 1.025 -9.791 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.455 0.305 -11.598 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.446 -1.971 -8.491 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.134 -1.800 -12.724 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.226 -4.075 -9.620 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.517 -3.989 -11.735 1.00 0.00 H new ATOM 553 N CYS A 36 0.366 3.832 -9.391 1.00 0.00 N ATOM 554 CA CYS A 36 -0.040 5.133 -8.784 1.00 0.00 C ATOM 555 C CYS A 36 -1.473 5.034 -8.253 1.00 0.00 C ATOM 556 O CYS A 36 -2.082 3.984 -8.279 1.00 0.00 O ATOM 557 CB CYS A 36 0.050 6.160 -9.914 1.00 0.00 C ATOM 558 SG CYS A 36 -1.142 5.750 -11.210 1.00 0.00 S ATOM 0 H CYS A 36 0.253 3.766 -10.403 1.00 0.00 H new ATOM 0 HA CYS A 36 0.596 5.412 -7.944 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.149 7.159 -9.527 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.059 6.173 -10.326 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.510 5.315 -12.259 1.00 0.00 H new ATOM 564 N ALA A 37 -2.017 6.115 -7.765 1.00 0.00 N ATOM 565 CA ALA A 37 -3.408 6.071 -7.227 1.00 0.00 C ATOM 566 C ALA A 37 -4.395 5.664 -8.327 1.00 0.00 C ATOM 567 O ALA A 37 -5.466 5.157 -8.055 1.00 0.00 O ATOM 568 CB ALA A 37 -3.695 7.495 -6.752 1.00 0.00 C ATOM 0 H ALA A 37 -1.560 7.026 -7.715 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.513 5.342 -6.423 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.703 7.545 -6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.975 7.774 -5.982 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.611 8.183 -7.593 1.00 0.00 H new ATOM 574 N GLU A 38 -4.048 5.888 -9.565 1.00 0.00 N ATOM 575 CA GLU A 38 -4.973 5.519 -10.674 1.00 0.00 C ATOM 576 C GLU A 38 -4.875 4.023 -10.977 1.00 0.00 C ATOM 577 O GLU A 38 -5.865 3.366 -11.229 1.00 0.00 O ATOM 578 CB GLU A 38 -4.502 6.338 -11.876 1.00 0.00 C ATOM 579 CG GLU A 38 -5.659 6.496 -12.865 1.00 0.00 C ATOM 580 CD GLU A 38 -5.202 6.067 -14.260 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.032 6.241 -14.556 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.030 5.574 -15.007 1.00 0.00 O ATOM 0 H GLU A 38 -3.166 6.310 -9.856 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.014 5.723 -10.422 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.152 7.317 -11.549 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.660 5.844 -12.360 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.508 5.891 -12.547 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.996 7.533 -12.884 1.00 0.00 H new ATOM 589 N CYS A 39 -3.689 3.481 -10.960 1.00 0.00 N ATOM 590 CA CYS A 39 -3.536 2.030 -11.255 1.00 0.00 C ATOM 591 C CYS A 39 -3.919 1.194 -10.032 1.00 0.00 C ATOM 592 O CYS A 39 -4.605 0.197 -10.140 1.00 0.00 O ATOM 593 CB CYS A 39 -2.058 1.844 -11.593 1.00 0.00 C ATOM 594 SG CYS A 39 -1.805 2.169 -13.355 1.00 0.00 S ATOM 0 H CYS A 39 -2.822 3.978 -10.755 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.182 1.707 -12.071 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.448 2.521 -10.995 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.742 0.830 -11.349 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.623 3.443 -13.540 1.00 0.00 H new ATOM 600 N SER A 40 -3.482 1.591 -8.870 1.00 0.00 N ATOM 601 CA SER A 40 -3.823 0.819 -7.641 1.00 0.00 C ATOM 602 C SER A 40 -5.210 1.222 -7.130 1.00 0.00 C ATOM 603 O SER A 40 -5.650 0.777 -6.089 1.00 0.00 O ATOM 604 CB SER A 40 -2.750 1.202 -6.623 1.00 0.00 C ATOM 605 OG SER A 40 -3.274 2.183 -5.736 1.00 0.00 O ATOM 0 H SER A 40 -2.903 2.417 -8.717 1.00 0.00 H new ATOM 0 HA SER A 40 -3.850 -0.255 -7.824 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.432 0.322 -6.064 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.869 1.590 -7.134 1.00 0.00 H new ATOM 0 HG SER A 40 -3.399 1.788 -4.848 1.00 0.00 H new ATOM 611 N ALA A 41 -5.899 2.064 -7.852 1.00 0.00 N ATOM 612 CA ALA A 41 -7.254 2.501 -7.405 1.00 0.00 C ATOM 613 C ALA A 41 -8.104 1.292 -7.004 1.00 0.00 C ATOM 614 O ALA A 41 -9.006 1.395 -6.195 1.00 0.00 O ATOM 615 CB ALA A 41 -7.867 3.200 -8.619 1.00 0.00 C ATOM 0 H ALA A 41 -5.582 2.469 -8.733 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.204 3.155 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.868 3.551 -8.369 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.245 4.049 -8.903 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.926 2.499 -9.451 1.00 0.00 H new ATOM 621 N LYS A 42 -7.831 0.146 -7.564 1.00 0.00 N ATOM 622 CA LYS A 42 -8.632 -1.061 -7.211 1.00 0.00 C ATOM 623 C LYS A 42 -7.975 -1.817 -6.055 1.00 0.00 C ATOM 624 O LYS A 42 -6.835 -1.579 -5.709 1.00 0.00 O ATOM 625 CB LYS A 42 -8.637 -1.923 -8.473 1.00 0.00 C ATOM 626 CG LYS A 42 -9.778 -1.484 -9.395 1.00 0.00 C ATOM 627 CD LYS A 42 -10.997 -2.377 -9.155 1.00 0.00 C ATOM 628 CE LYS A 42 -12.058 -1.594 -8.382 1.00 0.00 C ATOM 629 NZ LYS A 42 -13.256 -1.595 -9.266 1.00 0.00 N ATOM 0 H LYS A 42 -7.091 -0.007 -8.249 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.641 -0.801 -6.890 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.682 -1.831 -8.991 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.756 -2.973 -8.207 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.034 -0.442 -9.205 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.464 -1.550 -10.437 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.404 -2.719 -10.107 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.706 -3.266 -8.595 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.275 -2.064 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.724 -0.578 -8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -14.029 -1.075 -8.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.021 -1.136 -10.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.555 -2.575 -9.444 1.00 0.00 H new ATOM 643 N ASN A 43 -8.687 -2.733 -5.466 1.00 0.00 N ATOM 644 CA ASN A 43 -8.117 -3.525 -4.340 1.00 0.00 C ATOM 645 C ASN A 43 -9.061 -4.682 -4.005 1.00 0.00 C ATOM 646 O ASN A 43 -10.212 -4.679 -4.387 1.00 0.00 O ATOM 647 CB ASN A 43 -7.981 -2.530 -3.173 1.00 0.00 C ATOM 648 CG ASN A 43 -9.190 -2.615 -2.238 1.00 0.00 C ATOM 649 OD1 ASN A 43 -10.235 -2.063 -2.519 1.00 0.00 O ATOM 650 ND2 ASN A 43 -9.084 -3.295 -1.128 1.00 0.00 N ATOM 0 H ASN A 43 -9.647 -2.970 -5.717 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.151 -3.972 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.069 -2.741 -2.615 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.889 -1.516 -3.563 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.880 -3.364 -0.494 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.205 -3.757 -0.895 1.00 0.00 H new ATOM 657 N ALA A 44 -8.593 -5.675 -3.304 1.00 0.00 N ATOM 658 CA ALA A 44 -9.487 -6.819 -2.974 1.00 0.00 C ATOM 659 C ALA A 44 -8.963 -7.589 -1.762 1.00 0.00 C ATOM 660 O ALA A 44 -7.881 -7.335 -1.270 1.00 0.00 O ATOM 661 CB ALA A 44 -9.462 -7.705 -4.219 1.00 0.00 C ATOM 0 H ALA A 44 -7.640 -5.745 -2.948 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.494 -6.488 -2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.099 -8.575 -4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.829 -7.139 -5.075 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.441 -8.033 -4.412 1.00 0.00 H new ATOM 667 N LEU A 45 -9.723 -8.536 -1.288 1.00 0.00 N ATOM 668 CA LEU A 45 -9.280 -9.338 -0.115 1.00 0.00 C ATOM 669 C LEU A 45 -8.958 -10.764 -0.563 1.00 0.00 C ATOM 670 O LEU A 45 -9.620 -11.318 -1.418 1.00 0.00 O ATOM 671 CB LEU A 45 -10.471 -9.331 0.841 1.00 0.00 C ATOM 672 CG LEU A 45 -10.195 -10.281 2.005 1.00 0.00 C ATOM 673 CD1 LEU A 45 -10.872 -9.747 3.267 1.00 0.00 C ATOM 674 CD2 LEU A 45 -10.749 -11.668 1.673 1.00 0.00 C ATOM 0 H LEU A 45 -10.636 -8.790 -1.665 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.383 -8.935 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.645 -8.322 1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -11.375 -9.637 0.315 1.00 0.00 H new ATOM 0 HG LEU A 45 -9.120 -10.352 2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.676 -10.424 4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -10.476 -8.759 3.502 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -11.947 -9.677 3.101 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.552 -12.347 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.824 -11.600 1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.266 -12.047 0.772 1.00 0.00 H new ATOM 686 N THR A 46 -7.946 -11.364 -0.003 1.00 0.00 N ATOM 687 CA THR A 46 -7.587 -12.751 -0.419 1.00 0.00 C ATOM 688 C THR A 46 -8.181 -13.771 0.556 1.00 0.00 C ATOM 689 O THR A 46 -8.189 -13.553 1.751 1.00 0.00 O ATOM 690 CB THR A 46 -6.054 -12.811 -0.378 1.00 0.00 C ATOM 691 OG1 THR A 46 -5.630 -13.096 0.949 1.00 0.00 O ATOM 692 CG2 THR A 46 -5.460 -11.471 -0.824 1.00 0.00 C ATOM 0 H THR A 46 -7.353 -10.958 0.721 1.00 0.00 H new ATOM 0 HA THR A 46 -7.976 -12.987 -1.409 1.00 0.00 H new ATOM 0 HB THR A 46 -5.710 -13.594 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.651 -13.137 0.978 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.372 -11.526 -0.791 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.781 -11.252 -1.842 1.00 0.00 H new ATOM 0 HG23 THR A 46 -5.804 -10.681 -0.157 1.00 0.00 H new ATOM 700 N PRO A 47 -8.645 -14.863 0.010 1.00 0.00 N ATOM 701 CA PRO A 47 -9.230 -15.937 0.845 1.00 0.00 C ATOM 702 C PRO A 47 -8.118 -16.615 1.649 1.00 0.00 C ATOM 703 O PRO A 47 -8.367 -17.358 2.578 1.00 0.00 O ATOM 704 CB PRO A 47 -9.851 -16.891 -0.174 1.00 0.00 C ATOM 705 CG PRO A 47 -9.095 -16.644 -1.440 1.00 0.00 C ATOM 706 CD PRO A 47 -8.668 -15.199 -1.419 1.00 0.00 C ATOM 0 HA PRO A 47 -9.964 -15.586 1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.757 -17.928 0.147 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.915 -16.693 -0.304 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.229 -17.302 -1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.720 -16.850 -2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.688 -15.064 -1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.366 -14.567 -1.968 1.00 0.00 H new ATOM 714 N SER A 48 -6.888 -16.344 1.304 1.00 0.00 N ATOM 715 CA SER A 48 -5.749 -16.945 2.050 1.00 0.00 C ATOM 716 C SER A 48 -5.795 -16.476 3.506 1.00 0.00 C ATOM 717 O SER A 48 -5.476 -17.209 4.421 1.00 0.00 O ATOM 718 CB SER A 48 -4.500 -16.409 1.347 1.00 0.00 C ATOM 719 OG SER A 48 -3.492 -17.412 1.349 1.00 0.00 O ATOM 0 H SER A 48 -6.624 -15.729 0.534 1.00 0.00 H new ATOM 0 HA SER A 48 -5.770 -18.035 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.740 -16.121 0.324 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.139 -15.514 1.854 1.00 0.00 H new ATOM 0 HG SER A 48 -2.691 -17.072 0.898 1.00 0.00 H new ATOM 725 N SER A 49 -6.200 -15.254 3.719 1.00 0.00 N ATOM 726 CA SER A 49 -6.287 -14.717 5.106 1.00 0.00 C ATOM 727 C SER A 49 -7.652 -14.051 5.314 1.00 0.00 C ATOM 728 O SER A 49 -8.675 -14.600 4.959 1.00 0.00 O ATOM 729 CB SER A 49 -5.160 -13.688 5.200 1.00 0.00 C ATOM 730 OG SER A 49 -3.919 -14.327 4.934 1.00 0.00 O ATOM 0 H SER A 49 -6.476 -14.600 2.986 1.00 0.00 H new ATOM 0 HA SER A 49 -6.189 -15.491 5.867 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.328 -12.882 4.486 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.145 -13.237 6.192 1.00 0.00 H new ATOM 0 HG SER A 49 -3.194 -13.670 4.992 1.00 0.00 H new ATOM 736 N LYS A 50 -7.682 -12.873 5.877 1.00 0.00 N ATOM 737 CA LYS A 50 -8.988 -12.187 6.090 1.00 0.00 C ATOM 738 C LYS A 50 -8.798 -10.669 6.082 1.00 0.00 C ATOM 739 O LYS A 50 -9.042 -9.998 7.065 1.00 0.00 O ATOM 740 CB LYS A 50 -9.467 -12.659 7.463 1.00 0.00 C ATOM 741 CG LYS A 50 -10.578 -13.697 7.284 1.00 0.00 C ATOM 742 CD LYS A 50 -11.505 -13.669 8.501 1.00 0.00 C ATOM 743 CE LYS A 50 -12.048 -15.076 8.761 1.00 0.00 C ATOM 744 NZ LYS A 50 -13.446 -14.867 9.235 1.00 0.00 N ATOM 0 H LYS A 50 -6.862 -12.358 6.197 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.707 -12.421 5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.637 -13.091 8.021 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.835 -11.813 8.043 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.145 -13.486 6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.146 -14.691 7.166 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.963 -13.309 9.376 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.328 -12.976 8.329 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -12.025 -15.682 7.855 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.451 -15.598 9.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.886 -15.788 9.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.436 -14.293 10.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.992 -14.374 8.500 1.00 0.00 H new ATOM 758 N LYS A 51 -8.366 -10.120 4.978 1.00 0.00 N ATOM 759 CA LYS A 51 -8.165 -8.643 4.912 1.00 0.00 C ATOM 760 C LYS A 51 -8.098 -8.180 3.453 1.00 0.00 C ATOM 761 O LYS A 51 -7.662 -8.912 2.584 1.00 0.00 O ATOM 762 CB LYS A 51 -6.833 -8.390 5.626 1.00 0.00 C ATOM 763 CG LYS A 51 -5.668 -8.721 4.688 1.00 0.00 C ATOM 764 CD LYS A 51 -4.369 -8.804 5.491 1.00 0.00 C ATOM 765 CE LYS A 51 -3.412 -9.781 4.805 1.00 0.00 C ATOM 766 NZ LYS A 51 -2.920 -10.668 5.896 1.00 0.00 N ATOM 0 H LYS A 51 -8.144 -10.628 4.122 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.983 -8.093 5.377 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.772 -7.349 5.942 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.771 -9.001 6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -5.854 -9.667 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.582 -7.957 3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.910 -7.818 5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.577 -9.135 6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.921 -10.354 4.030 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.589 -9.254 4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.257 -11.367 5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.434 -10.096 6.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.725 -11.162 6.332 1.00 0.00 H new ATOM 780 N PRO A 52 -8.535 -6.969 3.239 1.00 0.00 N ATOM 781 CA PRO A 52 -8.528 -6.385 1.880 1.00 0.00 C ATOM 782 C PRO A 52 -7.137 -5.842 1.551 1.00 0.00 C ATOM 783 O PRO A 52 -6.667 -4.903 2.163 1.00 0.00 O ATOM 784 CB PRO A 52 -9.538 -5.247 1.977 1.00 0.00 C ATOM 785 CG PRO A 52 -9.566 -4.861 3.426 1.00 0.00 C ATOM 786 CD PRO A 52 -9.075 -6.040 4.234 1.00 0.00 C ATOM 0 HA PRO A 52 -8.775 -7.104 1.099 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.242 -4.405 1.352 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.523 -5.566 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.934 -3.990 3.600 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.577 -4.587 3.728 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.311 -5.739 4.951 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.885 -6.496 4.803 1.00 0.00 H new ATOM 794 N VAL A 53 -6.472 -6.420 0.590 1.00 0.00 N ATOM 795 CA VAL A 53 -5.111 -5.924 0.233 1.00 0.00 C ATOM 796 C VAL A 53 -5.204 -4.957 -0.950 1.00 0.00 C ATOM 797 O VAL A 53 -6.162 -4.965 -1.697 1.00 0.00 O ATOM 798 CB VAL A 53 -4.310 -7.172 -0.145 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.233 -8.111 1.060 1.00 0.00 C ATOM 800 CG2 VAL A 53 -4.998 -7.890 -1.308 1.00 0.00 C ATOM 0 H VAL A 53 -6.808 -7.210 0.039 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.639 -5.382 1.052 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.303 -6.880 -0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.663 -9.000 0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.742 -7.601 1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.240 -8.402 1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.427 -8.779 -1.576 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.005 -8.182 -1.010 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.053 -7.221 -2.167 1.00 0.00 H new ATOM 810 N ARG A 54 -4.223 -4.117 -1.118 1.00 0.00 N ATOM 811 CA ARG A 54 -4.261 -3.142 -2.246 1.00 0.00 C ATOM 812 C ARG A 54 -3.661 -3.756 -3.511 1.00 0.00 C ATOM 813 O ARG A 54 -2.517 -4.167 -3.533 1.00 0.00 O ATOM 814 CB ARG A 54 -3.422 -1.958 -1.772 1.00 0.00 C ATOM 815 CG ARG A 54 -4.311 -0.719 -1.690 1.00 0.00 C ATOM 816 CD ARG A 54 -5.192 -0.810 -0.441 1.00 0.00 C ATOM 817 NE ARG A 54 -4.990 0.483 0.267 1.00 0.00 N ATOM 818 CZ ARG A 54 -5.836 0.864 1.183 1.00 0.00 C ATOM 819 NH1 ARG A 54 -6.249 0.017 2.086 1.00 0.00 N ATOM 820 NH2 ARG A 54 -6.272 2.095 1.197 1.00 0.00 N ATOM 0 H ARG A 54 -3.396 -4.062 -0.524 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.280 -2.847 -2.498 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.985 -2.173 -0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.595 -1.783 -2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.697 0.181 -1.651 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.932 -0.643 -2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.239 -0.955 -0.706 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.902 -1.653 0.186 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.190 1.071 0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.910 -0.945 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.911 0.317 2.802 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.951 2.758 0.492 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -6.934 2.393 1.913 1.00 0.00 H new ATOM 834 N VAL A 55 -4.424 -3.821 -4.568 1.00 0.00 N ATOM 835 CA VAL A 55 -3.890 -4.409 -5.828 1.00 0.00 C ATOM 836 C VAL A 55 -4.369 -3.604 -7.039 1.00 0.00 C ATOM 837 O VAL A 55 -5.297 -2.825 -6.951 1.00 0.00 O ATOM 838 CB VAL A 55 -4.449 -5.831 -5.864 1.00 0.00 C ATOM 839 CG1 VAL A 55 -4.259 -6.480 -4.492 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.940 -5.783 -6.201 1.00 0.00 C ATOM 0 H VAL A 55 -5.389 -3.494 -4.613 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.801 -4.399 -5.861 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.924 -6.413 -6.622 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.656 -7.495 -4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.197 -6.510 -4.248 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.788 -5.898 -3.738 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.340 -6.797 -6.227 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.466 -5.205 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.078 -5.313 -7.175 1.00 0.00 H new ATOM 850 N CYS A 56 -3.737 -3.782 -8.170 1.00 0.00 N ATOM 851 CA CYS A 56 -4.150 -3.021 -9.384 1.00 0.00 C ATOM 852 C CYS A 56 -5.435 -3.611 -9.973 1.00 0.00 C ATOM 853 O CYS A 56 -5.786 -4.746 -9.719 1.00 0.00 O ATOM 854 CB CYS A 56 -2.986 -3.173 -10.367 1.00 0.00 C ATOM 855 SG CYS A 56 -2.655 -4.929 -10.654 1.00 0.00 S ATOM 0 H CYS A 56 -2.954 -4.421 -8.304 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.359 -1.975 -9.161 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.226 -2.680 -11.309 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.096 -2.685 -9.970 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.668 -5.053 -11.490 1.00 0.00 H new ATOM 861 N ASP A 57 -6.142 -2.839 -10.752 1.00 0.00 N ATOM 862 CA ASP A 57 -7.410 -3.333 -11.360 1.00 0.00 C ATOM 863 C ASP A 57 -7.232 -4.751 -11.910 1.00 0.00 C ATOM 864 O ASP A 57 -8.083 -5.602 -11.740 1.00 0.00 O ATOM 865 CB ASP A 57 -7.706 -2.351 -12.493 1.00 0.00 C ATOM 866 CG ASP A 57 -9.219 -2.224 -12.679 1.00 0.00 C ATOM 867 OD1 ASP A 57 -9.913 -3.186 -12.393 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.658 -1.169 -13.104 1.00 0.00 O ATOM 0 H ASP A 57 -5.894 -1.880 -10.995 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.221 -3.383 -10.634 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.274 -1.376 -12.265 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.243 -2.696 -13.418 1.00 0.00 H new ATOM 873 N ALA A 58 -6.140 -5.012 -12.575 1.00 0.00 N ATOM 874 CA ALA A 58 -5.922 -6.374 -13.138 1.00 0.00 C ATOM 875 C ALA A 58 -5.987 -7.424 -12.027 1.00 0.00 C ATOM 876 O ALA A 58 -6.748 -8.370 -12.096 1.00 0.00 O ATOM 877 CB ALA A 58 -4.529 -6.336 -13.757 1.00 0.00 C ATOM 0 H ALA A 58 -5.391 -4.343 -12.752 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.683 -6.640 -13.871 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.298 -7.308 -14.193 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.497 -5.573 -14.534 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.795 -6.100 -12.987 1.00 0.00 H new ATOM 883 N CYS A 59 -5.200 -7.266 -10.999 1.00 0.00 N ATOM 884 CA CYS A 59 -5.226 -8.255 -9.889 1.00 0.00 C ATOM 885 C CYS A 59 -6.633 -8.327 -9.301 1.00 0.00 C ATOM 886 O CYS A 59 -7.095 -9.371 -8.887 1.00 0.00 O ATOM 887 CB CYS A 59 -4.238 -7.717 -8.855 1.00 0.00 C ATOM 888 SG CYS A 59 -2.652 -8.566 -9.043 1.00 0.00 S ATOM 0 H CYS A 59 -4.542 -6.496 -10.881 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.959 -9.260 -10.216 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.106 -6.643 -8.986 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.628 -7.870 -7.849 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.741 -7.940 -8.359 1.00 0.00 H new ATOM 894 N PHE A 60 -7.320 -7.220 -9.270 1.00 0.00 N ATOM 895 CA PHE A 60 -8.700 -7.219 -8.716 1.00 0.00 C ATOM 896 C PHE A 60 -9.557 -8.248 -9.452 1.00 0.00 C ATOM 897 O PHE A 60 -10.298 -8.998 -8.848 1.00 0.00 O ATOM 898 CB PHE A 60 -9.222 -5.803 -8.959 1.00 0.00 C ATOM 899 CG PHE A 60 -10.580 -5.659 -8.320 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.682 -5.367 -6.957 1.00 0.00 C ATOM 901 CD2 PHE A 60 -11.737 -5.823 -9.090 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.943 -5.237 -6.362 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.998 -5.693 -8.496 1.00 0.00 C ATOM 904 CZ PHE A 60 -13.101 -5.401 -7.131 1.00 0.00 C ATOM 0 H PHE A 60 -6.985 -6.317 -9.604 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.727 -7.482 -7.659 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -8.531 -5.071 -8.541 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -9.287 -5.605 -10.029 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.789 -5.242 -6.363 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -11.657 -6.050 -10.143 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -12.022 -5.010 -5.309 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -13.891 -5.818 -9.091 1.00 0.00 H new ATOM 0 HZ PHE A 60 -14.073 -5.302 -6.671 1.00 0.00 H new ATOM 914 N ASN A 61 -9.456 -8.300 -10.754 1.00 0.00 N ATOM 915 CA ASN A 61 -10.262 -9.293 -11.517 1.00 0.00 C ATOM 916 C ASN A 61 -9.622 -10.677 -11.408 1.00 0.00 C ATOM 917 O ASN A 61 -10.298 -11.685 -11.402 1.00 0.00 O ATOM 918 CB ASN A 61 -10.251 -8.795 -12.966 1.00 0.00 C ATOM 919 CG ASN A 61 -8.840 -8.891 -13.548 1.00 0.00 C ATOM 920 OD1 ASN A 61 -8.223 -7.886 -13.824 1.00 0.00 O ATOM 921 ND2 ASN A 61 -8.305 -10.061 -13.762 1.00 0.00 N ATOM 0 H ASN A 61 -8.853 -7.701 -11.318 1.00 0.00 H new ATOM 0 HA ASN A 61 -11.279 -9.384 -11.136 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.941 -9.388 -13.567 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.599 -7.763 -13.006 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.369 -10.128 -14.161 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.823 -10.909 -13.530 1.00 0.00 H new ATOM 928 N ASP A 62 -8.320 -10.732 -11.319 1.00 0.00 N ATOM 929 CA ASP A 62 -7.640 -12.052 -11.205 1.00 0.00 C ATOM 930 C ASP A 62 -8.114 -12.776 -9.943 1.00 0.00 C ATOM 931 O ASP A 62 -8.241 -13.984 -9.919 1.00 0.00 O ATOM 932 CB ASP A 62 -6.146 -11.730 -11.115 1.00 0.00 C ATOM 933 CG ASP A 62 -5.360 -13.019 -10.871 1.00 0.00 C ATOM 934 OD1 ASP A 62 -5.983 -14.066 -10.809 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.149 -12.937 -10.750 1.00 0.00 O ATOM 0 H ASP A 62 -7.700 -9.922 -11.320 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.859 -12.705 -12.050 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.809 -11.255 -12.037 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.964 -11.022 -10.307 1.00 0.00 H new ATOM 940 N LEU A 63 -8.384 -12.045 -8.894 1.00 0.00 N ATOM 941 CA LEU A 63 -8.858 -12.694 -7.638 1.00 0.00 C ATOM 942 C LEU A 63 -10.296 -13.187 -7.821 1.00 0.00 C ATOM 943 O LEU A 63 -10.635 -14.293 -7.452 1.00 0.00 O ATOM 944 CB LEU A 63 -8.800 -11.597 -6.572 1.00 0.00 C ATOM 945 CG LEU A 63 -7.341 -11.300 -6.216 1.00 0.00 C ATOM 946 CD1 LEU A 63 -7.191 -9.811 -5.894 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.933 -12.131 -4.995 1.00 0.00 C ATOM 0 H LEU A 63 -8.297 -11.030 -8.853 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.252 -13.557 -7.362 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.286 -10.693 -6.940 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.345 -11.912 -5.682 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.700 -11.557 -7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.153 -9.596 -5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.482 -9.220 -6.762 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.831 -9.555 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.894 -11.920 -4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.572 -11.874 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.042 -13.191 -5.223 1.00 0.00 H new ATOM 959 N GLN A 64 -11.141 -12.373 -8.393 1.00 0.00 N ATOM 960 CA GLN A 64 -12.555 -12.794 -8.607 1.00 0.00 C ATOM 961 C GLN A 64 -12.623 -13.869 -9.695 1.00 0.00 C ATOM 962 O GLN A 64 -13.660 -14.453 -9.940 1.00 0.00 O ATOM 963 CB GLN A 64 -13.282 -11.527 -9.062 1.00 0.00 C ATOM 964 CG GLN A 64 -13.650 -10.679 -7.843 1.00 0.00 C ATOM 965 CD GLN A 64 -14.879 -11.277 -7.155 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.424 -12.264 -7.610 1.00 0.00 O ATOM 967 NE2 GLN A 64 -15.342 -10.717 -6.072 1.00 0.00 N ATOM 0 H GLN A 64 -10.913 -11.435 -8.721 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.001 -13.219 -7.708 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.647 -10.954 -9.737 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -14.181 -11.792 -9.618 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -12.812 -10.642 -7.146 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.855 -9.653 -8.149 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.885 -9.889 -5.690 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -16.161 -11.107 -5.607 1.00 0.00 H new ATOM 976 N GLY A 65 -11.526 -14.130 -10.348 1.00 0.00 N ATOM 977 CA GLY A 65 -11.527 -15.165 -11.421 1.00 0.00 C ATOM 978 C GLY A 65 -12.246 -14.619 -12.657 1.00 0.00 C ATOM 979 O GLY A 65 -12.263 -13.411 -12.822 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.767 -15.419 -13.417 1.00 0.00 O ATOM 0 H GLY A 65 -10.629 -13.672 -10.186 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -10.504 -15.442 -11.675 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.023 -16.069 -11.068 1.00 0.00 H new