USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=23 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 31 CYS SG : rot 98:sc= 0.175 USER MOD Set 1.2: A 56 CYS SG : rot -44:sc= 0.353! USER MOD Set 1.3: A 59 CYS SG : rot 91:sc= 0.856! USER MOD Set 2.1: A 12 CYS SG : rot 156:sc= -2.33 USER MOD Set 2.2: A 15 CYS SG : rot 84:sc= 1.09 USER MOD Set 2.3: A 36 CYS SG : rot 169:sc= 0.114 USER MOD Set 2.4: A 39 CYS SG : rot -90:sc= -1.48! USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN :FLIP amide:sc= -1.41 F(o=-2.7!,f=-1.4) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.795 F(o=-3.6,f=-0.8) USER MOD Single : A 13 MET CE :methyl 141:sc= -0.656 (180deg=-2.87!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= -1.21! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0932 USER MOD Single : A 26 HIS :FLIP no HD1:sc= -2.08 F(o=-4.7,f=-2.1) USER MOD Single : A 27 HIS : +bothHN:sc= 0.948 K(o=0.95,f=-5.8!) USER MOD Single : A 28 CYS SG : rot -127:sc= -2.52! USER MOD Single : A 30 GLN :FLIP amide:sc= -8! C(o=-11!,f=-8!) USER MOD Single : A 33 ASN : amide:sc= -1.19 K(o=-1.2,f=-4!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -1.48 F(o=-3.7!,f=-1.5) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= -0.0549 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 :FLIP amide:sc= -0.0898 F(o=-0.63,f=-0.09) USER MOD Single : A 64 GLN :FLIP amide:sc= -0.218 F(o=-1.2,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 4 8.209 -4.649 -2.734 1.00 0.00 N ATOM 74 CA ALA A 4 8.688 -4.152 -4.060 1.00 0.00 C ATOM 75 C ALA A 4 9.539 -2.886 -3.890 1.00 0.00 C ATOM 76 O ALA A 4 9.108 -1.793 -4.194 1.00 0.00 O ATOM 77 CB ALA A 4 7.416 -3.843 -4.849 1.00 0.00 C ATOM 0 HA ALA A 4 9.318 -4.883 -4.567 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.683 -3.471 -5.838 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.821 -4.751 -4.951 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.836 -3.086 -4.322 1.00 0.00 H new ATOM 83 N GLU A 5 10.747 -3.037 -3.412 1.00 0.00 N ATOM 84 CA GLU A 5 11.652 -1.864 -3.216 1.00 0.00 C ATOM 85 C GLU A 5 11.079 -0.906 -2.171 1.00 0.00 C ATOM 86 O GLU A 5 11.701 -0.617 -1.168 1.00 0.00 O ATOM 87 CB GLU A 5 11.727 -1.183 -4.580 1.00 0.00 C ATOM 88 CG GLU A 5 13.076 -1.492 -5.230 1.00 0.00 C ATOM 89 CD GLU A 5 12.913 -1.552 -6.750 1.00 0.00 C ATOM 90 OE1 GLU A 5 11.924 -2.105 -7.198 1.00 0.00 O ATOM 91 OE2 GLU A 5 13.782 -1.043 -7.441 1.00 0.00 O ATOM 0 H GLU A 5 11.150 -3.935 -3.146 1.00 0.00 H new ATOM 0 HA GLU A 5 12.635 -2.168 -2.856 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.915 -1.532 -5.218 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.603 -0.106 -4.468 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.804 -0.726 -4.962 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.461 -2.441 -4.858 1.00 0.00 H new ATOM 98 N ASP A 6 9.898 -0.411 -2.401 1.00 0.00 N ATOM 99 CA ASP A 6 9.276 0.531 -1.427 1.00 0.00 C ATOM 100 C ASP A 6 10.238 1.682 -1.106 1.00 0.00 C ATOM 101 O ASP A 6 10.233 2.216 -0.015 1.00 0.00 O ATOM 102 CB ASP A 6 9.010 -0.310 -0.178 1.00 0.00 C ATOM 103 CG ASP A 6 7.523 -0.240 0.179 1.00 0.00 C ATOM 104 OD1 ASP A 6 6.850 0.636 -0.339 1.00 0.00 O ATOM 105 OD2 ASP A 6 7.083 -1.063 0.964 1.00 0.00 O ATOM 0 H ASP A 6 9.332 -0.618 -3.224 1.00 0.00 H new ATOM 0 HA ASP A 6 8.364 0.983 -1.818 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.304 -1.345 -0.354 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.612 0.055 0.654 1.00 0.00 H new ATOM 110 N ASN A 7 11.064 2.071 -2.043 1.00 0.00 N ATOM 111 CA ASN A 7 12.015 3.188 -1.769 1.00 0.00 C ATOM 112 C ASN A 7 12.828 3.544 -3.020 1.00 0.00 C ATOM 113 O ASN A 7 13.011 4.702 -3.341 1.00 0.00 O ATOM 114 CB ASN A 7 12.934 2.660 -0.667 1.00 0.00 C ATOM 115 CG ASN A 7 13.751 3.815 -0.086 1.00 0.00 C ATOM 116 OD1 ASN A 7 14.906 3.987 -0.422 1.00 0.00 O ATOM 117 ND2 ASN A 7 13.196 4.620 0.777 1.00 0.00 N ATOM 0 H ASN A 7 11.121 1.667 -2.978 1.00 0.00 H new ATOM 0 HA ASN A 7 11.493 4.099 -1.475 1.00 0.00 H new ATOM 0 HB2 ASN A 7 12.344 2.187 0.118 1.00 0.00 H new ATOM 0 HB3 ASN A 7 13.600 1.896 -1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.731 5.394 1.170 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.226 4.476 1.059 1.00 0.00 H new ATOM 124 N GLU A 8 13.329 2.565 -3.721 1.00 0.00 N ATOM 125 CA GLU A 8 14.140 2.864 -4.940 1.00 0.00 C ATOM 126 C GLU A 8 13.237 3.152 -6.141 1.00 0.00 C ATOM 127 O GLU A 8 13.689 3.619 -7.167 1.00 0.00 O ATOM 128 CB GLU A 8 14.968 1.606 -5.194 1.00 0.00 C ATOM 129 CG GLU A 8 16.185 1.963 -6.051 1.00 0.00 C ATOM 130 CD GLU A 8 17.463 1.530 -5.331 1.00 0.00 C ATOM 131 OE1 GLU A 8 17.471 1.558 -4.111 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.412 1.178 -6.011 1.00 0.00 O ATOM 0 H GLU A 8 13.214 1.575 -3.506 1.00 0.00 H new ATOM 0 HA GLU A 8 14.764 3.746 -4.797 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.291 1.172 -4.247 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.362 0.854 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.117 1.470 -7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.208 3.036 -6.240 1.00 0.00 H new ATOM 139 N VAL A 9 11.967 2.876 -6.031 1.00 0.00 N ATOM 140 CA VAL A 9 11.055 3.141 -7.181 1.00 0.00 C ATOM 141 C VAL A 9 10.277 4.439 -6.946 1.00 0.00 C ATOM 142 O VAL A 9 9.530 4.563 -5.997 1.00 0.00 O ATOM 143 CB VAL A 9 10.092 1.948 -7.241 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.509 1.846 -8.653 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.835 0.648 -6.907 1.00 0.00 C ATOM 0 H VAL A 9 11.523 2.481 -5.202 1.00 0.00 H new ATOM 0 HA VAL A 9 11.607 3.254 -8.114 1.00 0.00 H new ATOM 0 HB VAL A 9 9.293 2.097 -6.514 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.823 1.000 -8.703 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.971 2.764 -8.892 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.317 1.702 -9.371 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.140 -0.190 -6.953 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.639 0.493 -7.627 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.255 0.716 -5.903 1.00 0.00 H new ATOM 155 N GLN A 10 10.446 5.407 -7.806 1.00 0.00 N ATOM 156 CA GLN A 10 9.715 6.695 -7.635 1.00 0.00 C ATOM 157 C GLN A 10 8.890 6.992 -8.888 1.00 0.00 C ATOM 158 O GLN A 10 8.800 8.118 -9.332 1.00 0.00 O ATOM 159 CB GLN A 10 10.805 7.753 -7.450 1.00 0.00 C ATOM 160 CG GLN A 10 11.868 7.235 -6.481 1.00 0.00 C ATOM 161 CD GLN A 10 13.190 7.046 -7.226 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.418 5.926 -7.854 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 14.028 7.927 -7.235 1.00 0.00 N flip ATOM 0 H GLN A 10 11.059 5.361 -8.620 1.00 0.00 H new ATOM 0 HA GLN A 10 9.026 6.673 -6.790 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.261 7.991 -8.411 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.369 8.675 -7.067 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.999 7.938 -5.659 1.00 0.00 H new ATOM 0 HG3 GLN A 10 11.547 6.290 -6.044 1.00 0.00 H new ATOM 0 HE21 GLN A 10 13.852 8.804 -6.744 1.00 0.00 H new ATOM 0 HE22 GLN A 10 14.907 7.789 -7.733 1.00 0.00 H new ATOM 172 N ASN A 11 8.295 5.985 -9.467 1.00 0.00 N ATOM 173 CA ASN A 11 7.487 6.208 -10.697 1.00 0.00 C ATOM 174 C ASN A 11 6.606 4.987 -10.983 1.00 0.00 C ATOM 175 O ASN A 11 7.096 3.909 -11.255 1.00 0.00 O ATOM 176 CB ASN A 11 8.525 6.399 -11.803 1.00 0.00 C ATOM 177 CG ASN A 11 7.837 6.893 -13.073 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.127 6.060 -13.778 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 7.949 8.049 -13.430 1.00 0.00 N flip ATOM 0 H ASN A 11 8.334 5.019 -9.141 1.00 0.00 H new ATOM 0 HA ASN A 11 6.815 7.062 -10.610 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.282 7.116 -11.485 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.040 5.458 -11.999 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.505 8.702 -12.878 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.487 8.367 -14.282 1.00 0.00 H new ATOM 186 N CYS A 12 5.310 5.147 -10.923 1.00 0.00 N ATOM 187 CA CYS A 12 4.397 3.997 -11.191 1.00 0.00 C ATOM 188 C CYS A 12 4.909 3.175 -12.378 1.00 0.00 C ATOM 189 O CYS A 12 5.627 3.667 -13.227 1.00 0.00 O ATOM 190 CB CYS A 12 3.044 4.644 -11.507 1.00 0.00 C ATOM 191 SG CYS A 12 1.981 3.478 -12.399 1.00 0.00 S ATOM 0 H CYS A 12 4.844 6.026 -10.700 1.00 0.00 H new ATOM 0 HA CYS A 12 4.331 3.308 -10.349 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.558 4.956 -10.583 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.194 5.542 -12.107 1.00 0.00 H new ATOM 0 HG CYS A 12 0.735 3.800 -12.216 1.00 0.00 H new ATOM 197 N MET A 13 4.540 1.926 -12.438 1.00 0.00 N ATOM 198 CA MET A 13 4.996 1.063 -13.563 1.00 0.00 C ATOM 199 C MET A 13 4.031 1.187 -14.743 1.00 0.00 C ATOM 200 O MET A 13 4.432 1.183 -15.890 1.00 0.00 O ATOM 201 CB MET A 13 4.975 -0.355 -12.999 1.00 0.00 C ATOM 202 CG MET A 13 6.074 -0.499 -11.946 1.00 0.00 C ATOM 203 SD MET A 13 6.566 -2.237 -11.827 1.00 0.00 S ATOM 204 CE MET A 13 7.109 -2.427 -13.539 1.00 0.00 C ATOM 0 H MET A 13 3.940 1.464 -11.754 1.00 0.00 H new ATOM 0 HA MET A 13 5.984 1.342 -13.930 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.002 -0.568 -12.556 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.126 -1.079 -13.800 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.933 0.116 -12.214 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.716 -0.144 -10.980 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.005 -3.047 -13.570 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.319 -2.902 -14.121 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.331 -1.447 -13.961 1.00 0.00 H new ATOM 214 N ALA A 14 2.763 1.298 -14.467 1.00 0.00 N ATOM 215 CA ALA A 14 1.766 1.426 -15.568 1.00 0.00 C ATOM 216 C ALA A 14 1.643 2.889 -16.001 1.00 0.00 C ATOM 217 O ALA A 14 2.231 3.307 -16.979 1.00 0.00 O ATOM 218 CB ALA A 14 0.448 0.937 -14.969 1.00 0.00 C ATOM 0 H ALA A 14 2.372 1.306 -13.525 1.00 0.00 H new ATOM 0 HA ALA A 14 2.051 0.853 -16.451 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.339 1.000 -15.721 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.558 -0.098 -14.645 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.184 1.559 -14.114 1.00 0.00 H new ATOM 224 N CYS A 15 0.887 3.673 -15.279 1.00 0.00 N ATOM 225 CA CYS A 15 0.738 5.108 -15.652 1.00 0.00 C ATOM 226 C CYS A 15 2.119 5.720 -15.876 1.00 0.00 C ATOM 227 O CYS A 15 2.299 6.603 -16.690 1.00 0.00 O ATOM 228 CB CYS A 15 0.046 5.766 -14.456 1.00 0.00 C ATOM 229 SG CYS A 15 -1.730 5.421 -14.520 1.00 0.00 S ATOM 0 H CYS A 15 0.368 3.382 -14.450 1.00 0.00 H new ATOM 0 HA CYS A 15 0.166 5.245 -16.569 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.467 5.387 -13.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.219 6.842 -14.469 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.965 4.256 -13.993 1.00 0.00 H new ATOM 235 N GLY A 16 3.098 5.243 -15.158 1.00 0.00 N ATOM 236 CA GLY A 16 4.479 5.777 -15.322 1.00 0.00 C ATOM 237 C GLY A 16 4.540 7.230 -14.844 1.00 0.00 C ATOM 238 O GLY A 16 5.249 8.043 -15.398 1.00 0.00 O ATOM 0 H GLY A 16 3.000 4.504 -14.462 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.183 5.169 -14.753 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.779 5.717 -16.368 1.00 0.00 H new ATOM 242 N LYS A 17 3.810 7.562 -13.817 1.00 0.00 N ATOM 243 CA LYS A 17 3.841 8.963 -13.310 1.00 0.00 C ATOM 244 C LYS A 17 4.927 9.117 -12.241 1.00 0.00 C ATOM 245 O LYS A 17 4.974 8.376 -11.279 1.00 0.00 O ATOM 246 CB LYS A 17 2.457 9.203 -12.713 1.00 0.00 C ATOM 247 CG LYS A 17 2.338 8.464 -11.380 1.00 0.00 C ATOM 248 CD LYS A 17 0.870 8.420 -10.943 1.00 0.00 C ATOM 249 CE LYS A 17 0.225 9.797 -11.135 1.00 0.00 C ATOM 250 NZ LYS A 17 -1.239 9.551 -11.024 1.00 0.00 N ATOM 0 H LYS A 17 3.195 6.927 -13.308 1.00 0.00 H new ATOM 0 HA LYS A 17 4.071 9.681 -14.098 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.294 10.270 -12.564 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.687 8.856 -13.403 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.729 7.451 -11.479 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.939 8.965 -10.621 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.331 7.672 -11.525 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.802 8.120 -9.897 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.566 10.502 -10.377 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.482 10.222 -12.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.752 10.448 -11.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.535 8.881 -11.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.454 9.152 -10.088 1.00 0.00 H new ATOM 264 N GLY A 18 5.800 10.074 -12.402 1.00 0.00 N ATOM 265 CA GLY A 18 6.880 10.271 -11.394 1.00 0.00 C ATOM 266 C GLY A 18 6.264 10.716 -10.065 1.00 0.00 C ATOM 267 O GLY A 18 5.962 11.876 -9.866 1.00 0.00 O ATOM 0 H GLY A 18 5.812 10.726 -13.186 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.437 9.344 -11.256 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.589 11.020 -11.747 1.00 0.00 H new ATOM 271 N PHE A 19 6.068 9.799 -9.155 1.00 0.00 N ATOM 272 CA PHE A 19 5.464 10.166 -7.839 1.00 0.00 C ATOM 273 C PHE A 19 6.044 11.486 -7.324 1.00 0.00 C ATOM 274 O PHE A 19 7.076 11.944 -7.775 1.00 0.00 O ATOM 275 CB PHE A 19 5.834 9.018 -6.899 1.00 0.00 C ATOM 276 CG PHE A 19 5.208 7.740 -7.401 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.840 7.701 -7.693 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.995 6.595 -7.579 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.258 6.519 -8.163 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.413 5.413 -8.048 1.00 0.00 C ATOM 281 CZ PHE A 19 4.044 5.375 -8.342 1.00 0.00 C ATOM 0 H PHE A 19 6.300 8.812 -9.265 1.00 0.00 H new ATOM 0 HA PHE A 19 4.386 10.307 -7.913 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.917 8.910 -6.848 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.487 9.234 -5.889 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.233 8.584 -7.555 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.051 6.625 -7.354 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.202 6.489 -8.388 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.019 4.529 -8.184 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.595 4.463 -8.707 1.00 0.00 H new ATOM 291 N SER A 20 5.384 12.099 -6.378 1.00 0.00 N ATOM 292 CA SER A 20 5.887 13.390 -5.822 1.00 0.00 C ATOM 293 C SER A 20 5.112 13.742 -4.547 1.00 0.00 C ATOM 294 O SER A 20 4.596 12.877 -3.867 1.00 0.00 O ATOM 295 CB SER A 20 5.625 14.432 -6.912 1.00 0.00 C ATOM 296 OG SER A 20 5.154 13.783 -8.087 1.00 0.00 O ATOM 0 H SER A 20 4.515 11.760 -5.965 1.00 0.00 H new ATOM 0 HA SER A 20 6.944 13.342 -5.558 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.890 15.159 -6.566 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.540 14.983 -7.130 1.00 0.00 H new ATOM 0 HG SER A 20 4.985 14.451 -8.784 1.00 0.00 H new ATOM 302 N VAL A 21 5.020 15.002 -4.224 1.00 0.00 N ATOM 303 CA VAL A 21 4.271 15.402 -2.997 1.00 0.00 C ATOM 304 C VAL A 21 2.770 15.450 -3.295 1.00 0.00 C ATOM 305 O VAL A 21 1.945 15.292 -2.419 1.00 0.00 O ATOM 306 CB VAL A 21 4.792 16.795 -2.648 1.00 0.00 C ATOM 307 CG1 VAL A 21 6.252 16.695 -2.206 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.692 17.701 -3.879 1.00 0.00 C ATOM 0 H VAL A 21 5.429 15.771 -4.754 1.00 0.00 H new ATOM 0 HA VAL A 21 4.414 14.699 -2.176 1.00 0.00 H new ATOM 0 HB VAL A 21 4.194 17.215 -1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.625 17.688 -1.957 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.324 16.050 -1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.849 16.276 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.064 18.695 -3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.290 17.282 -4.689 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.651 17.771 -4.195 1.00 0.00 H new ATOM 318 N THR A 22 2.416 15.669 -4.531 1.00 0.00 N ATOM 319 CA THR A 22 0.972 15.729 -4.896 1.00 0.00 C ATOM 320 C THR A 22 0.465 14.339 -5.288 1.00 0.00 C ATOM 321 O THR A 22 -0.626 13.940 -4.932 1.00 0.00 O ATOM 322 CB THR A 22 0.911 16.682 -6.091 1.00 0.00 C ATOM 323 OG1 THR A 22 1.975 16.382 -6.986 1.00 0.00 O ATOM 324 CG2 THR A 22 1.042 18.126 -5.603 1.00 0.00 C ATOM 0 H THR A 22 3.065 15.809 -5.305 1.00 0.00 H new ATOM 0 HA THR A 22 0.348 16.069 -4.069 1.00 0.00 H new ATOM 0 HB THR A 22 -0.043 16.562 -6.605 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.938 16.990 -7.754 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.998 18.804 -6.456 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.226 18.353 -4.917 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.995 18.251 -5.089 1.00 0.00 H new ATOM 332 N VAL A 23 1.253 13.599 -6.019 1.00 0.00 N ATOM 333 CA VAL A 23 0.823 12.233 -6.439 1.00 0.00 C ATOM 334 C VAL A 23 1.236 11.202 -5.385 1.00 0.00 C ATOM 335 O VAL A 23 2.212 11.376 -4.683 1.00 0.00 O ATOM 336 CB VAL A 23 1.557 11.976 -7.754 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.452 10.494 -8.119 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.923 12.820 -8.863 1.00 0.00 C ATOM 0 H VAL A 23 2.178 13.881 -6.345 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.258 12.156 -6.553 1.00 0.00 H new ATOM 0 HB VAL A 23 2.607 12.248 -7.643 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.976 10.312 -9.057 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.902 9.892 -7.330 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.403 10.220 -8.231 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.445 12.638 -9.802 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.127 12.547 -8.973 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.998 13.876 -8.605 1.00 0.00 H new ATOM 348 N ARG A 24 0.501 10.129 -5.267 1.00 0.00 N ATOM 349 CA ARG A 24 0.855 9.092 -4.255 1.00 0.00 C ATOM 350 C ARG A 24 1.429 7.849 -4.940 1.00 0.00 C ATOM 351 O ARG A 24 1.106 7.545 -6.071 1.00 0.00 O ATOM 352 CB ARG A 24 -0.461 8.758 -3.555 1.00 0.00 C ATOM 353 CG ARG A 24 -1.093 10.041 -3.015 1.00 0.00 C ATOM 354 CD ARG A 24 -2.145 9.688 -1.962 1.00 0.00 C ATOM 355 NE ARG A 24 -1.366 9.227 -0.780 1.00 0.00 N ATOM 356 CZ ARG A 24 -1.940 9.152 0.391 1.00 0.00 C ATOM 357 NH1 ARG A 24 -3.020 8.435 0.542 1.00 0.00 N ATOM 358 NH2 ARG A 24 -1.435 9.796 1.408 1.00 0.00 N ATOM 0 H ARG A 24 -0.327 9.926 -5.826 1.00 0.00 H new ATOM 0 HA ARG A 24 1.613 9.443 -3.555 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.142 8.270 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.283 8.057 -2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.326 10.681 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.552 10.603 -3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.762 10.552 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.817 8.908 -2.321 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.385 8.970 -0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.415 7.934 -0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.469 8.376 1.456 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.592 10.358 1.288 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.883 9.737 2.322 1.00 0.00 H new ATOM 372 N ARG A 25 2.279 7.126 -4.261 1.00 0.00 N ATOM 373 CA ARG A 25 2.872 5.903 -4.875 1.00 0.00 C ATOM 374 C ARG A 25 2.242 4.646 -4.255 1.00 0.00 C ATOM 375 O ARG A 25 1.885 4.623 -3.095 1.00 0.00 O ATOM 376 CB ARG A 25 4.383 6.010 -4.577 1.00 0.00 C ATOM 377 CG ARG A 25 4.878 4.802 -3.769 1.00 0.00 C ATOM 378 CD ARG A 25 6.385 4.922 -3.536 1.00 0.00 C ATOM 379 NE ARG A 25 6.596 6.334 -3.113 1.00 0.00 N ATOM 380 CZ ARG A 25 6.145 6.745 -1.958 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.353 6.034 -0.885 1.00 0.00 N ATOM 382 NH2 ARG A 25 5.484 7.868 -1.878 1.00 0.00 N ATOM 0 H ARG A 25 2.588 7.329 -3.310 1.00 0.00 H new ATOM 0 HA ARG A 25 2.690 5.827 -5.947 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.937 6.076 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.583 6.927 -4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.355 4.752 -2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.655 3.878 -4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.723 4.225 -2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.944 4.693 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 25 7.093 6.981 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.868 5.156 -0.947 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.000 6.356 0.016 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.320 8.424 -2.717 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.132 8.189 -0.976 1.00 0.00 H new ATOM 396 N HIS A 26 2.105 3.603 -5.027 1.00 0.00 N ATOM 397 CA HIS A 26 1.502 2.348 -4.491 1.00 0.00 C ATOM 398 C HIS A 26 2.107 1.135 -5.200 1.00 0.00 C ATOM 399 O HIS A 26 2.747 1.264 -6.223 1.00 0.00 O ATOM 400 CB HIS A 26 0.010 2.466 -4.804 1.00 0.00 C ATOM 401 CG HIS A 26 -0.646 3.377 -3.803 1.00 0.00 C ATOM 402 ND1 HIS A 26 -0.737 4.745 -3.728 1.00 0.00 N flip ATOM 403 CD2 HIS A 26 -1.333 2.892 -2.701 1.00 0.00 C flip ATOM 404 CE1 HIS A 26 -1.468 5.105 -2.601 1.00 0.00 C flip ATOM 405 NE2 HIS A 26 -1.804 3.951 -2.018 1.00 0.00 N flip ATOM 0 H HIS A 26 2.385 3.565 -6.007 1.00 0.00 H new ATOM 0 HA HIS A 26 1.685 2.218 -3.424 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.130 2.856 -5.812 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.457 1.481 -4.775 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.466 1.853 -2.438 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.712 6.103 -2.269 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.351 3.881 -1.160 1.00 0.00 H new ATOM 413 N HIS A 27 1.907 -0.042 -4.675 1.00 0.00 N ATOM 414 CA HIS A 27 2.471 -1.250 -5.343 1.00 0.00 C ATOM 415 C HIS A 27 1.566 -2.462 -5.108 1.00 0.00 C ATOM 416 O HIS A 27 1.129 -2.722 -4.004 1.00 0.00 O ATOM 417 CB HIS A 27 3.859 -1.473 -4.726 1.00 0.00 C ATOM 418 CG HIS A 27 3.846 -1.158 -3.255 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.862 -1.628 -2.403 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.710 -0.433 -2.471 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.154 -1.186 -1.165 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.272 -0.454 -1.151 1.00 0.00 N ATOM 0 H HIS A 27 1.382 -0.220 -3.819 1.00 0.00 H new ATOM 0 HA HIS A 27 2.541 -1.113 -6.422 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.168 -2.507 -4.878 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.592 -0.844 -5.231 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.062 -2.204 -2.665 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.594 0.076 -2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.557 -1.397 -0.290 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.710 -0.007 -0.346 1.00 0.00 H new ATOM 430 N CYS A 28 1.275 -3.204 -6.145 1.00 0.00 N ATOM 431 CA CYS A 28 0.392 -4.395 -5.986 1.00 0.00 C ATOM 432 C CYS A 28 1.110 -5.492 -5.203 1.00 0.00 C ATOM 433 O CYS A 28 2.198 -5.908 -5.553 1.00 0.00 O ATOM 434 CB CYS A 28 0.083 -4.873 -7.407 1.00 0.00 C ATOM 435 SG CYS A 28 1.613 -5.337 -8.251 1.00 0.00 S ATOM 0 H CYS A 28 1.611 -3.036 -7.093 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.516 -4.150 -5.435 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.596 -5.725 -7.373 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.423 -4.084 -7.963 1.00 0.00 H new ATOM 0 HG CYS A 28 1.685 -4.716 -9.391 1.00 0.00 H new ATOM 441 N ARG A 29 0.504 -5.968 -4.152 1.00 0.00 N ATOM 442 CA ARG A 29 1.146 -7.048 -3.352 1.00 0.00 C ATOM 443 C ARG A 29 0.935 -8.395 -4.045 1.00 0.00 C ATOM 444 O ARG A 29 1.323 -9.432 -3.545 1.00 0.00 O ATOM 445 CB ARG A 29 0.436 -7.020 -1.998 1.00 0.00 C ATOM 446 CG ARG A 29 0.327 -5.574 -1.511 1.00 0.00 C ATOM 447 CD ARG A 29 0.698 -5.506 -0.028 1.00 0.00 C ATOM 448 NE ARG A 29 0.211 -4.174 0.428 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.073 -3.976 1.687 1.00 0.00 C ATOM 450 NH1 ARG A 29 0.694 -4.475 2.618 1.00 0.00 N ATOM 451 NH2 ARG A 29 -1.127 -3.279 2.015 1.00 0.00 N ATOM 0 H ARG A 29 -0.406 -5.657 -3.813 1.00 0.00 H new ATOM 0 HA ARG A 29 2.221 -6.905 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.557 -7.461 -2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.988 -7.619 -1.273 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.989 -4.932 -2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.687 -5.204 -1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.227 -6.312 0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.774 -5.603 0.115 1.00 0.00 H new ATOM 0 HE ARG A 29 0.099 -3.415 -0.245 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.517 -5.021 2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.470 -4.319 3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.728 -2.890 1.288 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.350 -3.124 2.998 1.00 0.00 H new ATOM 465 N GLN A 30 0.325 -8.385 -5.201 1.00 0.00 N ATOM 466 CA GLN A 30 0.094 -9.660 -5.934 1.00 0.00 C ATOM 467 C GLN A 30 1.324 -9.994 -6.777 1.00 0.00 C ATOM 468 O GLN A 30 2.034 -10.944 -6.512 1.00 0.00 O ATOM 469 CB GLN A 30 -1.116 -9.387 -6.830 1.00 0.00 C ATOM 470 CG GLN A 30 -1.963 -10.656 -6.947 1.00 0.00 C ATOM 471 CD GLN A 30 -2.722 -10.886 -5.639 1.00 0.00 C ATOM 472 OE1 GLN A 30 -4.024 -10.969 -5.661 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -2.124 -10.990 -4.586 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.023 -7.547 -5.668 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.081 -10.504 -5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.714 -8.576 -6.414 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.785 -9.066 -7.818 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.665 -10.562 -7.775 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.325 -11.513 -7.165 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.106 -10.925 -4.569 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.640 -11.142 -3.719 1.00 0.00 H new ATOM 482 N CYS A 31 1.588 -9.210 -7.786 1.00 0.00 N ATOM 483 CA CYS A 31 2.779 -9.473 -8.640 1.00 0.00 C ATOM 484 C CYS A 31 4.013 -8.824 -8.013 1.00 0.00 C ATOM 485 O CYS A 31 5.115 -9.327 -8.123 1.00 0.00 O ATOM 486 CB CYS A 31 2.459 -8.826 -9.988 1.00 0.00 C ATOM 487 SG CYS A 31 0.845 -9.404 -10.564 1.00 0.00 S ATOM 0 H CYS A 31 1.031 -8.399 -8.055 1.00 0.00 H new ATOM 0 HA CYS A 31 2.989 -10.537 -8.746 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.455 -7.740 -9.891 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.229 -9.078 -10.717 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.061 -8.517 -10.277 1.00 0.00 H new ATOM 493 N GLY A 32 3.836 -7.708 -7.359 1.00 0.00 N ATOM 494 CA GLY A 32 5.000 -7.026 -6.726 1.00 0.00 C ATOM 495 C GLY A 32 5.510 -5.937 -7.669 1.00 0.00 C ATOM 496 O GLY A 32 6.586 -6.035 -8.224 1.00 0.00 O ATOM 0 H GLY A 32 2.938 -7.240 -7.236 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.707 -6.590 -5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.792 -7.746 -6.519 1.00 0.00 H new ATOM 500 N ASN A 33 4.743 -4.901 -7.855 1.00 0.00 N ATOM 501 CA ASN A 33 5.177 -3.805 -8.765 1.00 0.00 C ATOM 502 C ASN A 33 4.863 -2.451 -8.130 1.00 0.00 C ATOM 503 O ASN A 33 4.314 -2.381 -7.053 1.00 0.00 O ATOM 504 CB ASN A 33 4.363 -4.003 -10.044 1.00 0.00 C ATOM 505 CG ASN A 33 5.089 -4.990 -10.962 1.00 0.00 C ATOM 506 OD1 ASN A 33 6.296 -5.115 -10.902 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.402 -5.701 -11.816 1.00 0.00 N ATOM 0 H ASN A 33 3.833 -4.765 -7.416 1.00 0.00 H new ATOM 0 HA ASN A 33 6.249 -3.826 -8.963 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.369 -4.379 -9.801 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.227 -3.049 -10.553 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.879 -6.360 -12.431 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.389 -5.597 -11.867 1.00 0.00 H new ATOM 514 N ILE A 34 5.207 -1.379 -8.784 1.00 0.00 N ATOM 515 CA ILE A 34 4.925 -0.039 -8.203 1.00 0.00 C ATOM 516 C ILE A 34 3.868 0.693 -9.031 1.00 0.00 C ATOM 517 O ILE A 34 4.152 1.247 -10.075 1.00 0.00 O ATOM 518 CB ILE A 34 6.257 0.706 -8.254 1.00 0.00 C ATOM 519 CG1 ILE A 34 7.171 0.183 -7.143 1.00 0.00 C ATOM 520 CG2 ILE A 34 6.011 2.201 -8.049 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.546 0.491 -5.782 1.00 0.00 C ATOM 0 H ILE A 34 5.670 -1.372 -9.693 1.00 0.00 H new ATOM 0 HA ILE A 34 4.535 -0.108 -7.187 1.00 0.00 H new ATOM 0 HB ILE A 34 6.730 0.545 -9.223 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.317 -0.892 -7.253 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.154 0.648 -7.217 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.961 2.734 -8.085 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.356 2.573 -8.836 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.541 2.363 -7.079 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.196 0.119 -4.990 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.423 1.569 -5.674 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.573 0.005 -5.710 1.00 0.00 H new ATOM 533 N PHE A 35 2.654 0.702 -8.564 1.00 0.00 N ATOM 534 CA PHE A 35 1.568 1.400 -9.302 1.00 0.00 C ATOM 535 C PHE A 35 1.157 2.660 -8.548 1.00 0.00 C ATOM 536 O PHE A 35 1.294 2.742 -7.344 1.00 0.00 O ATOM 537 CB PHE A 35 0.407 0.412 -9.319 1.00 0.00 C ATOM 538 CG PHE A 35 0.806 -0.841 -10.050 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.687 -0.775 -11.135 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.291 -2.074 -9.643 1.00 0.00 C ATOM 541 CE1 PHE A 35 2.051 -1.944 -11.812 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.653 -3.242 -10.318 1.00 0.00 C ATOM 543 CZ PHE A 35 1.533 -3.178 -11.404 1.00 0.00 C ATOM 0 H PHE A 35 2.365 0.252 -7.696 1.00 0.00 H new ATOM 0 HA PHE A 35 1.876 1.698 -10.304 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.111 0.169 -8.298 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.459 0.864 -9.802 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.086 0.178 -11.450 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.388 -2.124 -8.805 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.732 -1.894 -12.649 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.254 -4.194 -10.002 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.812 -4.081 -11.927 1.00 0.00 H new ATOM 553 N CYS A 36 0.632 3.634 -9.235 1.00 0.00 N ATOM 554 CA CYS A 36 0.196 4.866 -8.529 1.00 0.00 C ATOM 555 C CYS A 36 -1.152 4.602 -7.860 1.00 0.00 C ATOM 556 O CYS A 36 -1.881 3.713 -8.253 1.00 0.00 O ATOM 557 CB CYS A 36 0.068 5.940 -9.612 1.00 0.00 C ATOM 558 SG CYS A 36 -1.072 5.377 -10.900 1.00 0.00 S ATOM 0 H CYS A 36 0.487 3.630 -10.245 1.00 0.00 H new ATOM 0 HA CYS A 36 0.896 5.179 -7.754 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.294 6.870 -9.174 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.046 6.151 -10.045 1.00 0.00 H new ATOM 0 HG CYS A 36 -1.360 6.370 -11.689 1.00 0.00 H new ATOM 564 N ALA A 37 -1.496 5.360 -6.857 1.00 0.00 N ATOM 565 CA ALA A 37 -2.803 5.137 -6.176 1.00 0.00 C ATOM 566 C ALA A 37 -3.906 4.905 -7.214 1.00 0.00 C ATOM 567 O ALA A 37 -4.918 4.293 -6.933 1.00 0.00 O ATOM 568 CB ALA A 37 -3.065 6.422 -5.390 1.00 0.00 C ATOM 0 H ALA A 37 -0.932 6.122 -6.480 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.788 4.261 -5.528 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.013 6.337 -4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.260 6.580 -4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.109 7.267 -6.078 1.00 0.00 H new ATOM 574 N GLU A 38 -3.720 5.394 -8.411 1.00 0.00 N ATOM 575 CA GLU A 38 -4.754 5.208 -9.467 1.00 0.00 C ATOM 576 C GLU A 38 -4.695 3.789 -10.046 1.00 0.00 C ATOM 577 O GLU A 38 -5.710 3.198 -10.352 1.00 0.00 O ATOM 578 CB GLU A 38 -4.404 6.236 -10.542 1.00 0.00 C ATOM 579 CG GLU A 38 -5.646 7.052 -10.897 1.00 0.00 C ATOM 580 CD GLU A 38 -6.231 6.542 -12.216 1.00 0.00 C ATOM 581 OE1 GLU A 38 -6.411 5.342 -12.337 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.487 7.360 -13.084 1.00 0.00 O ATOM 0 H GLU A 38 -2.893 5.916 -8.703 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.763 5.342 -9.077 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.613 6.896 -10.184 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.022 5.732 -11.430 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.387 6.970 -10.102 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.388 8.107 -10.985 1.00 0.00 H new ATOM 589 N CYS A 39 -3.520 3.238 -10.206 1.00 0.00 N ATOM 590 CA CYS A 39 -3.431 1.862 -10.774 1.00 0.00 C ATOM 591 C CYS A 39 -3.751 0.822 -9.697 1.00 0.00 C ATOM 592 O CYS A 39 -4.426 -0.156 -9.950 1.00 0.00 O ATOM 593 CB CYS A 39 -1.994 1.713 -11.272 1.00 0.00 C ATOM 594 SG CYS A 39 -1.911 2.226 -13.006 1.00 0.00 S ATOM 0 H CYS A 39 -2.629 3.675 -9.971 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.146 1.707 -11.582 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.322 2.322 -10.667 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.666 0.679 -11.170 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.130 1.200 -13.773 1.00 0.00 H new ATOM 600 N SER A 40 -3.281 1.026 -8.499 1.00 0.00 N ATOM 601 CA SER A 40 -3.571 0.050 -7.411 1.00 0.00 C ATOM 602 C SER A 40 -4.855 0.452 -6.676 1.00 0.00 C ATOM 603 O SER A 40 -5.095 0.044 -5.558 1.00 0.00 O ATOM 604 CB SER A 40 -2.365 0.129 -6.477 1.00 0.00 C ATOM 605 OG SER A 40 -1.523 -0.996 -6.700 1.00 0.00 O ATOM 0 H SER A 40 -2.709 1.825 -8.225 1.00 0.00 H new ATOM 0 HA SER A 40 -3.724 -0.961 -7.788 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.813 1.052 -6.655 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.696 0.150 -5.439 1.00 0.00 H new ATOM 0 HG SER A 40 -0.747 -0.947 -6.103 1.00 0.00 H new ATOM 611 N ALA A 41 -5.679 1.255 -7.297 1.00 0.00 N ATOM 612 CA ALA A 41 -6.946 1.691 -6.635 1.00 0.00 C ATOM 613 C ALA A 41 -7.905 0.509 -6.475 1.00 0.00 C ATOM 614 O ALA A 41 -8.689 0.455 -5.548 1.00 0.00 O ATOM 615 CB ALA A 41 -7.546 2.737 -7.576 1.00 0.00 C ATOM 0 H ALA A 41 -5.530 1.628 -8.234 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.767 2.089 -5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.482 3.107 -7.159 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.847 3.566 -7.692 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.736 2.284 -8.549 1.00 0.00 H new ATOM 621 N LYS A 42 -7.857 -0.433 -7.376 1.00 0.00 N ATOM 622 CA LYS A 42 -8.773 -1.607 -7.281 1.00 0.00 C ATOM 623 C LYS A 42 -8.281 -2.587 -6.210 1.00 0.00 C ATOM 624 O LYS A 42 -7.173 -3.083 -6.268 1.00 0.00 O ATOM 625 CB LYS A 42 -8.727 -2.251 -8.668 1.00 0.00 C ATOM 626 CG LYS A 42 -9.501 -1.378 -9.660 1.00 0.00 C ATOM 627 CD LYS A 42 -10.486 -2.244 -10.449 1.00 0.00 C ATOM 628 CE LYS A 42 -11.910 -1.727 -10.230 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.105 -0.682 -11.273 1.00 0.00 N ATOM 0 H LYS A 42 -7.223 -0.442 -8.175 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.785 -1.320 -6.996 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.693 -2.363 -8.995 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.160 -3.251 -8.631 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.038 -0.593 -9.127 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.809 -0.884 -10.342 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.238 -2.220 -11.510 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.412 -3.283 -10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.641 -2.529 -10.333 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.030 -1.313 -9.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.060 -0.280 -11.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.399 0.071 -11.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.992 -1.107 -12.215 1.00 0.00 H new ATOM 643 N ASN A 43 -9.102 -2.873 -5.234 1.00 0.00 N ATOM 644 CA ASN A 43 -8.694 -3.826 -4.160 1.00 0.00 C ATOM 645 C ASN A 43 -9.674 -5.002 -4.123 1.00 0.00 C ATOM 646 O ASN A 43 -10.795 -4.894 -4.575 1.00 0.00 O ATOM 647 CB ASN A 43 -8.769 -3.025 -2.857 1.00 0.00 C ATOM 648 CG ASN A 43 -8.208 -1.617 -3.078 1.00 0.00 C ATOM 649 OD1 ASN A 43 -7.212 -1.444 -3.903 1.00 0.00 O flip ATOM 650 ND2 ASN A 43 -8.682 -0.664 -2.491 1.00 0.00 N flip ATOM 0 H ASN A 43 -10.041 -2.486 -5.134 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.696 -4.234 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.802 -2.965 -2.516 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.204 -3.532 -2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.461 -0.798 -1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.301 0.270 -2.644 1.00 0.00 H new ATOM 657 N ALA A 44 -9.267 -6.124 -3.596 1.00 0.00 N ATOM 658 CA ALA A 44 -10.192 -7.295 -3.549 1.00 0.00 C ATOM 659 C ALA A 44 -10.010 -8.077 -2.246 1.00 0.00 C ATOM 660 O ALA A 44 -8.905 -8.326 -1.808 1.00 0.00 O ATOM 661 CB ALA A 44 -9.793 -8.154 -4.749 1.00 0.00 C ATOM 0 H ALA A 44 -8.341 -6.282 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.239 -6.993 -3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.427 -9.040 -4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.916 -7.578 -5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.751 -8.458 -4.649 1.00 0.00 H new ATOM 667 N LEU A 45 -11.089 -8.473 -1.626 1.00 0.00 N ATOM 668 CA LEU A 45 -10.981 -9.248 -0.356 1.00 0.00 C ATOM 669 C LEU A 45 -10.663 -10.713 -0.664 1.00 0.00 C ATOM 670 O LEU A 45 -11.113 -11.261 -1.651 1.00 0.00 O ATOM 671 CB LEU A 45 -12.357 -9.129 0.301 1.00 0.00 C ATOM 672 CG LEU A 45 -12.196 -8.797 1.785 1.00 0.00 C ATOM 673 CD1 LEU A 45 -13.579 -8.659 2.426 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.423 -9.918 2.483 1.00 0.00 C ATOM 0 H LEU A 45 -12.041 -8.293 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.187 -8.874 0.291 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.940 -8.352 -0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.907 -10.063 0.186 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.647 -7.861 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.468 -8.422 3.484 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -14.131 -7.860 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -14.125 -9.597 2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.310 -9.678 3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.969 -10.856 2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.438 -10.020 2.027 1.00 0.00 H new ATOM 686 N THR A 46 -9.894 -11.354 0.172 1.00 0.00 N ATOM 687 CA THR A 46 -9.555 -12.783 -0.082 1.00 0.00 C ATOM 688 C THR A 46 -9.911 -13.638 1.135 1.00 0.00 C ATOM 689 O THR A 46 -9.789 -13.198 2.260 1.00 0.00 O ATOM 690 CB THR A 46 -8.044 -12.795 -0.315 1.00 0.00 C ATOM 691 OG1 THR A 46 -7.382 -12.393 0.875 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.692 -11.831 -1.449 1.00 0.00 C ATOM 0 H THR A 46 -9.487 -10.953 1.017 1.00 0.00 H new ATOM 0 HA THR A 46 -10.105 -13.191 -0.930 1.00 0.00 H new ATOM 0 HB THR A 46 -7.725 -13.801 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.413 -12.401 0.729 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.615 -11.841 -1.614 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.201 -12.141 -2.361 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.009 -10.823 -1.181 1.00 0.00 H new ATOM 700 N PRO A 47 -10.333 -14.841 0.863 1.00 0.00 N ATOM 701 CA PRO A 47 -10.700 -15.780 1.948 1.00 0.00 C ATOM 702 C PRO A 47 -9.435 -16.279 2.648 1.00 0.00 C ATOM 703 O PRO A 47 -9.487 -16.871 3.709 1.00 0.00 O ATOM 704 CB PRO A 47 -11.405 -16.918 1.214 1.00 0.00 C ATOM 705 CG PRO A 47 -10.868 -16.870 -0.182 1.00 0.00 C ATOM 706 CD PRO A 47 -10.505 -15.436 -0.467 1.00 0.00 C ATOM 0 HA PRO A 47 -11.326 -15.333 2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -11.197 -17.879 1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.487 -16.785 1.226 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.995 -17.515 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.612 -17.228 -0.894 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.591 -15.366 -1.057 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.289 -14.931 -1.032 1.00 0.00 H new ATOM 714 N SER A 48 -8.295 -16.039 2.059 1.00 0.00 N ATOM 715 CA SER A 48 -7.019 -16.492 2.681 1.00 0.00 C ATOM 716 C SER A 48 -6.666 -15.599 3.874 1.00 0.00 C ATOM 717 O SER A 48 -6.697 -16.025 5.011 1.00 0.00 O ATOM 718 CB SER A 48 -5.972 -16.345 1.577 1.00 0.00 C ATOM 719 OG SER A 48 -5.403 -17.616 1.297 1.00 0.00 O ATOM 0 H SER A 48 -8.193 -15.547 1.171 1.00 0.00 H new ATOM 0 HA SER A 48 -7.080 -17.514 3.056 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.430 -15.933 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.195 -15.646 1.888 1.00 0.00 H new ATOM 0 HG SER A 48 -4.732 -17.525 0.588 1.00 0.00 H new ATOM 725 N SER A 49 -6.329 -14.363 3.622 1.00 0.00 N ATOM 726 CA SER A 49 -5.973 -13.443 4.740 1.00 0.00 C ATOM 727 C SER A 49 -7.238 -13.006 5.495 1.00 0.00 C ATOM 728 O SER A 49 -7.877 -13.802 6.152 1.00 0.00 O ATOM 729 CB SER A 49 -5.292 -12.250 4.066 1.00 0.00 C ATOM 730 OG SER A 49 -4.838 -11.346 5.065 1.00 0.00 O ATOM 0 H SER A 49 -6.285 -13.951 2.690 1.00 0.00 H new ATOM 0 HA SER A 49 -5.323 -13.914 5.477 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.454 -12.590 3.458 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.990 -11.749 3.395 1.00 0.00 H new ATOM 0 HG SER A 49 -4.399 -10.580 4.638 1.00 0.00 H new ATOM 736 N LYS A 50 -7.610 -11.755 5.411 1.00 0.00 N ATOM 737 CA LYS A 50 -8.833 -11.295 6.130 1.00 0.00 C ATOM 738 C LYS A 50 -9.089 -9.816 5.836 1.00 0.00 C ATOM 739 O LYS A 50 -9.622 -9.092 6.652 1.00 0.00 O ATOM 740 CB LYS A 50 -8.526 -11.502 7.614 1.00 0.00 C ATOM 741 CG LYS A 50 -7.334 -10.631 8.016 1.00 0.00 C ATOM 742 CD LYS A 50 -6.501 -11.363 9.072 1.00 0.00 C ATOM 743 CE LYS A 50 -5.674 -10.349 9.864 1.00 0.00 C ATOM 744 NZ LYS A 50 -6.463 -10.096 11.100 1.00 0.00 N ATOM 0 H LYS A 50 -7.122 -11.036 4.878 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.724 -11.841 5.821 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.397 -11.244 8.216 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.304 -12.552 7.807 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.721 -10.410 7.143 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.684 -9.677 8.410 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.154 -11.919 9.744 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.844 -12.089 8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.685 -10.743 10.100 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.524 -9.431 9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.961 -9.409 11.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.396 -9.716 10.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.584 -10.987 11.623 1.00 0.00 H new ATOM 758 N LYS A 51 -8.709 -9.366 4.674 1.00 0.00 N ATOM 759 CA LYS A 51 -8.925 -7.936 4.320 1.00 0.00 C ATOM 760 C LYS A 51 -8.848 -7.756 2.803 1.00 0.00 C ATOM 761 O LYS A 51 -8.584 -8.695 2.078 1.00 0.00 O ATOM 762 CB LYS A 51 -7.780 -7.188 5.002 1.00 0.00 C ATOM 763 CG LYS A 51 -8.339 -6.280 6.099 1.00 0.00 C ATOM 764 CD LYS A 51 -7.258 -5.285 6.529 1.00 0.00 C ATOM 765 CE LYS A 51 -7.059 -5.367 8.045 1.00 0.00 C ATOM 766 NZ LYS A 51 -6.055 -4.312 8.361 1.00 0.00 N ATOM 0 H LYS A 51 -8.257 -9.928 3.952 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.901 -7.571 4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.072 -7.898 5.430 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.233 -6.595 4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.217 -5.746 5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.661 -6.877 6.952 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.322 -5.506 6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.546 -4.273 6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.995 -5.192 8.576 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.702 -6.353 8.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.867 -4.307 9.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -5.172 -4.508 7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.425 -3.384 8.073 1.00 0.00 H new ATOM 780 N PRO A 52 -9.074 -6.546 2.373 1.00 0.00 N ATOM 781 CA PRO A 52 -9.022 -6.233 0.926 1.00 0.00 C ATOM 782 C PRO A 52 -7.569 -6.226 0.444 1.00 0.00 C ATOM 783 O PRO A 52 -6.837 -5.281 0.667 1.00 0.00 O ATOM 784 CB PRO A 52 -9.633 -4.836 0.841 1.00 0.00 C ATOM 785 CG PRO A 52 -9.418 -4.233 2.193 1.00 0.00 C ATOM 786 CD PRO A 52 -9.395 -5.367 3.187 1.00 0.00 C ATOM 0 HA PRO A 52 -9.548 -6.958 0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.152 -4.242 0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.694 -4.884 0.595 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.481 -3.677 2.222 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.215 -3.528 2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.648 -5.202 3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.356 -5.478 3.688 1.00 0.00 H new ATOM 794 N VAL A 53 -7.141 -7.271 -0.217 1.00 0.00 N ATOM 795 CA VAL A 53 -5.733 -7.314 -0.707 1.00 0.00 C ATOM 796 C VAL A 53 -5.554 -6.290 -1.829 1.00 0.00 C ATOM 797 O VAL A 53 -6.187 -6.372 -2.863 1.00 0.00 O ATOM 798 CB VAL A 53 -5.533 -8.735 -1.235 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.263 -8.788 -2.085 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.394 -9.700 -0.055 1.00 0.00 C ATOM 0 H VAL A 53 -7.704 -8.093 -0.437 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.010 -7.074 0.072 1.00 0.00 H new ATOM 0 HB VAL A 53 -6.391 -9.022 -1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.119 -9.801 -2.462 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.358 -8.099 -2.924 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.405 -8.503 -1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.251 -10.714 -0.429 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.535 -9.412 0.551 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.297 -9.662 0.555 1.00 0.00 H new ATOM 810 N ARG A 54 -4.713 -5.315 -1.624 1.00 0.00 N ATOM 811 CA ARG A 54 -4.518 -4.276 -2.673 1.00 0.00 C ATOM 812 C ARG A 54 -3.763 -4.837 -3.878 1.00 0.00 C ATOM 813 O ARG A 54 -2.746 -5.490 -3.746 1.00 0.00 O ATOM 814 CB ARG A 54 -3.714 -3.169 -1.999 1.00 0.00 C ATOM 815 CG ARG A 54 -4.554 -1.893 -1.973 1.00 0.00 C ATOM 816 CD ARG A 54 -3.644 -0.680 -1.787 1.00 0.00 C ATOM 817 NE ARG A 54 -4.081 -0.070 -0.499 1.00 0.00 N ATOM 818 CZ ARG A 54 -5.335 0.245 -0.313 1.00 0.00 C ATOM 819 NH1 ARG A 54 -5.882 1.197 -1.019 1.00 0.00 N ATOM 820 NH2 ARG A 54 -6.043 -0.390 0.582 1.00 0.00 N ATOM 0 H ARG A 54 -4.154 -5.193 -0.779 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.472 -3.913 -3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.444 -3.463 -0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.783 -2.997 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.117 -1.798 -2.901 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.281 -1.942 -1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.595 -0.974 -1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.748 0.023 -2.613 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.399 0.102 0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.330 1.696 -1.717 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.861 1.442 -0.873 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.617 -1.133 1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.022 -0.143 0.727 1.00 0.00 H new ATOM 834 N VAL A 55 -4.261 -4.567 -5.053 1.00 0.00 N ATOM 835 CA VAL A 55 -3.599 -5.058 -6.293 1.00 0.00 C ATOM 836 C VAL A 55 -4.039 -4.194 -7.480 1.00 0.00 C ATOM 837 O VAL A 55 -4.980 -3.430 -7.383 1.00 0.00 O ATOM 838 CB VAL A 55 -4.088 -6.497 -6.467 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.627 -7.343 -5.282 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.617 -6.509 -6.535 1.00 0.00 C ATOM 0 H VAL A 55 -5.108 -4.021 -5.208 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.512 -5.009 -6.236 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.677 -6.910 -7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.977 -8.368 -5.409 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.538 -7.335 -5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.037 -6.931 -4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.968 -7.534 -6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.025 -6.095 -5.613 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.948 -5.907 -7.381 1.00 0.00 H new ATOM 850 N CYS A 56 -3.376 -4.302 -8.598 1.00 0.00 N ATOM 851 CA CYS A 56 -3.777 -3.477 -9.775 1.00 0.00 C ATOM 852 C CYS A 56 -4.999 -4.092 -10.460 1.00 0.00 C ATOM 853 O CYS A 56 -5.299 -5.257 -10.282 1.00 0.00 O ATOM 854 CB CYS A 56 -2.571 -3.497 -10.713 1.00 0.00 C ATOM 855 SG CYS A 56 -2.177 -5.206 -11.158 1.00 0.00 S ATOM 0 H CYS A 56 -2.579 -4.921 -8.749 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.049 -2.461 -9.489 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.786 -2.917 -11.611 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.713 -3.029 -10.229 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.236 -5.955 -10.097 1.00 0.00 H new ATOM 861 N ASP A 57 -5.707 -3.314 -11.239 1.00 0.00 N ATOM 862 CA ASP A 57 -6.915 -3.844 -11.942 1.00 0.00 C ATOM 863 C ASP A 57 -6.686 -5.285 -12.405 1.00 0.00 C ATOM 864 O ASP A 57 -7.340 -6.204 -11.955 1.00 0.00 O ATOM 865 CB ASP A 57 -7.099 -2.926 -13.149 1.00 0.00 C ATOM 866 CG ASP A 57 -8.218 -3.472 -14.036 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.121 -4.619 -14.440 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.154 -2.733 -14.297 1.00 0.00 O ATOM 0 H ASP A 57 -5.500 -2.332 -11.419 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.790 -3.859 -11.292 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.342 -1.916 -12.818 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.170 -2.861 -13.715 1.00 0.00 H new ATOM 873 N ALA A 58 -5.759 -5.490 -13.298 1.00 0.00 N ATOM 874 CA ALA A 58 -5.487 -6.872 -13.789 1.00 0.00 C ATOM 875 C ALA A 58 -5.480 -7.861 -12.617 1.00 0.00 C ATOM 876 O ALA A 58 -6.091 -8.910 -12.678 1.00 0.00 O ATOM 877 CB ALA A 58 -4.105 -6.797 -14.437 1.00 0.00 C ATOM 0 H ALA A 58 -5.177 -4.761 -13.710 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.247 -7.218 -14.489 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.831 -7.778 -14.825 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.125 -6.077 -15.255 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.372 -6.483 -13.694 1.00 0.00 H new ATOM 883 N CYS A 59 -4.795 -7.537 -11.551 1.00 0.00 N ATOM 884 CA CYS A 59 -4.754 -8.460 -10.382 1.00 0.00 C ATOM 885 C CYS A 59 -6.100 -8.452 -9.654 1.00 0.00 C ATOM 886 O CYS A 59 -6.632 -9.487 -9.307 1.00 0.00 O ATOM 887 CB CYS A 59 -3.649 -7.911 -9.481 1.00 0.00 C ATOM 888 SG CYS A 59 -2.041 -8.218 -10.249 1.00 0.00 S ATOM 0 H CYS A 59 -4.263 -6.674 -11.441 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.561 -9.492 -10.676 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.791 -6.842 -9.323 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.693 -8.387 -8.501 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.711 -7.200 -10.987 1.00 0.00 H new ATOM 894 N PHE A 60 -6.662 -7.295 -9.427 1.00 0.00 N ATOM 895 CA PHE A 60 -7.978 -7.241 -8.731 1.00 0.00 C ATOM 896 C PHE A 60 -8.953 -8.206 -9.410 1.00 0.00 C ATOM 897 O PHE A 60 -9.691 -8.922 -8.762 1.00 0.00 O ATOM 898 CB PHE A 60 -8.459 -5.796 -8.886 1.00 0.00 C ATOM 899 CG PHE A 60 -9.932 -5.724 -8.568 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.368 -5.815 -7.241 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.864 -5.573 -9.603 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.738 -5.755 -6.950 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.231 -5.514 -9.311 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.668 -5.604 -7.985 1.00 0.00 C ATOM 0 H PHE A 60 -6.269 -6.391 -9.692 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.908 -7.528 -7.682 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.899 -5.141 -8.219 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.277 -5.447 -9.903 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.650 -5.931 -6.443 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.527 -5.502 -10.627 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -12.076 -5.825 -5.927 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.949 -5.399 -10.109 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.723 -5.557 -7.760 1.00 0.00 H new ATOM 914 N ASN A 61 -8.954 -8.232 -10.715 1.00 0.00 N ATOM 915 CA ASN A 61 -9.872 -9.152 -11.443 1.00 0.00 C ATOM 916 C ASN A 61 -9.468 -10.606 -11.163 1.00 0.00 C ATOM 917 O ASN A 61 -10.304 -11.479 -11.044 1.00 0.00 O ATOM 918 CB ASN A 61 -9.702 -8.775 -12.927 1.00 0.00 C ATOM 919 CG ASN A 61 -9.587 -10.028 -13.805 1.00 0.00 C ATOM 920 OD1 ASN A 61 -8.436 -10.634 -13.905 1.00 0.00 O flip ATOM 921 ND2 ASN A 61 -10.552 -10.454 -14.407 1.00 0.00 N flip ATOM 0 H ASN A 61 -8.358 -7.655 -11.309 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.914 -9.063 -11.135 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.552 -8.175 -13.253 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -8.811 -8.158 -13.049 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -11.452 -9.980 -14.329 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -10.463 -11.286 -14.991 1.00 0.00 H new ATOM 928 N ASP A 62 -8.193 -10.871 -11.050 1.00 0.00 N ATOM 929 CA ASP A 62 -7.751 -12.266 -10.771 1.00 0.00 C ATOM 930 C ASP A 62 -8.180 -12.661 -9.357 1.00 0.00 C ATOM 931 O ASP A 62 -8.498 -13.802 -9.088 1.00 0.00 O ATOM 932 CB ASP A 62 -6.227 -12.238 -10.890 1.00 0.00 C ATOM 933 CG ASP A 62 -5.823 -12.551 -12.334 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.004 -13.685 -12.746 1.00 0.00 O ATOM 935 OD2 ASP A 62 -5.339 -11.652 -13.002 1.00 0.00 O ATOM 0 H ASP A 62 -7.443 -10.185 -11.138 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.188 -12.991 -11.458 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.846 -11.259 -10.598 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.785 -12.967 -10.211 1.00 0.00 H new ATOM 940 N LEU A 63 -8.201 -11.717 -8.454 1.00 0.00 N ATOM 941 CA LEU A 63 -8.624 -12.027 -7.058 1.00 0.00 C ATOM 942 C LEU A 63 -10.118 -12.345 -7.032 1.00 0.00 C ATOM 943 O LEU A 63 -10.558 -13.261 -6.364 1.00 0.00 O ATOM 944 CB LEU A 63 -8.337 -10.752 -6.265 1.00 0.00 C ATOM 945 CG LEU A 63 -6.882 -10.755 -5.795 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.320 -9.334 -5.866 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.819 -11.258 -4.350 1.00 0.00 C ATOM 0 H LEU A 63 -7.943 -10.745 -8.623 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.100 -12.889 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.527 -9.876 -6.885 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.006 -10.687 -5.407 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.292 -11.410 -6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.283 -9.336 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.369 -8.974 -6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.908 -8.678 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.783 -11.262 -4.011 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.408 -10.601 -3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.221 -12.270 -4.299 1.00 0.00 H new ATOM 959 N GLN A 64 -10.903 -11.597 -7.761 1.00 0.00 N ATOM 960 CA GLN A 64 -12.369 -11.856 -7.789 1.00 0.00 C ATOM 961 C GLN A 64 -12.640 -13.278 -8.280 1.00 0.00 C ATOM 962 O GLN A 64 -13.727 -13.800 -8.139 1.00 0.00 O ATOM 963 CB GLN A 64 -12.929 -10.837 -8.781 1.00 0.00 C ATOM 964 CG GLN A 64 -13.592 -9.687 -8.022 1.00 0.00 C ATOM 965 CD GLN A 64 -14.154 -8.665 -9.017 1.00 0.00 C ATOM 966 OE1 GLN A 64 -13.848 -8.755 -10.287 1.00 0.00 O flip ATOM 967 NE2 GLN A 64 -14.882 -7.771 -8.635 1.00 0.00 N flip ATOM 0 H GLN A 64 -10.590 -10.817 -8.339 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.826 -11.763 -6.804 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.129 -10.454 -9.414 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.654 -11.316 -9.439 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.392 -10.070 -7.389 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.867 -9.207 -7.364 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -15.123 -7.697 -7.647 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.252 -7.094 -9.302 1.00 0.00 H new ATOM 976 N GLY A 65 -11.655 -13.909 -8.859 1.00 0.00 N ATOM 977 CA GLY A 65 -11.855 -15.297 -9.361 1.00 0.00 C ATOM 978 C GLY A 65 -12.218 -16.213 -8.193 1.00 0.00 C ATOM 979 O GLY A 65 -13.078 -17.060 -8.374 1.00 0.00 O ATOM 980 OXT GLY A 65 -11.631 -16.054 -7.136 1.00 0.00 O ATOM 0 H GLY A 65 -10.722 -13.524 -9.006 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.647 -15.314 -10.110 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -10.947 -15.653 -9.848 1.00 0.00 H new