USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -144:sc= -1.62 (180deg=-3.14) USER MOD Set 1.2: A 46 CYS SG : rot 59:sc= -1.39 USER MOD Set 2.1: A 26 CYS SG : rot -55:sc= -2.77 USER MOD Set 2.2: A 30 ASN :FLIP amide:sc= 0.499 F(o=-4.3,f=-2.3) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0463 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -155:sc= -0.175 (180deg=-0.771) USER MOD Single : A 24 MET CE :methyl -128:sc= -0.35 (180deg=-1.74!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -1.02 F(o=-2.2!,f=-1) USER MOD Single : A 37 GLN : amide:sc= -1.86 X(o=-1.9,f=-1.6!) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -1:sc= -0.472 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.276) USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -0.0225 (180deg=-0.211) USER MOD Single : A 49 HIS : no HE2:sc= -0.0973 X(o=-0.097,f=-0.26) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.542 -2.227 -3.165 1.00 0.00 N ATOM 128 CA THR A 12 8.859 -2.200 -4.587 1.00 0.00 C ATOM 129 C THR A 12 7.682 -1.676 -5.403 1.00 0.00 C ATOM 130 O THR A 12 6.552 -1.626 -4.918 1.00 0.00 O ATOM 131 CB THR A 12 9.244 -3.599 -5.104 1.00 0.00 C ATOM 132 OG1 THR A 12 8.086 -4.441 -5.150 1.00 0.00 O ATOM 133 CG2 THR A 12 10.302 -4.233 -4.212 1.00 0.00 C ATOM 0 HA THR A 12 9.710 -1.529 -4.708 1.00 0.00 H new ATOM 0 HB THR A 12 9.654 -3.491 -6.108 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.339 -5.328 -5.481 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.558 -5.220 -4.597 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.193 -3.605 -4.202 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.914 -4.328 -3.198 1.00 0.00 H new ATOM 141 N ALA A 13 7.955 -1.288 -6.644 1.00 0.00 N ATOM 142 CA ALA A 13 6.917 -0.771 -7.528 1.00 0.00 C ATOM 143 C ALA A 13 5.708 -1.698 -7.556 1.00 0.00 C ATOM 144 O ALA A 13 4.565 -1.242 -7.586 1.00 0.00 O ATOM 145 CB ALA A 13 7.469 -0.576 -8.932 1.00 0.00 C ATOM 0 H ALA A 13 8.886 -1.322 -7.060 1.00 0.00 H new ATOM 0 HA ALA A 13 6.592 0.194 -7.140 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.683 -0.190 -9.581 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.297 0.133 -8.902 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.823 -1.531 -9.320 1.00 0.00 H new ATOM 151 N GLN A 14 5.967 -3.002 -7.549 1.00 0.00 N ATOM 152 CA GLN A 14 4.898 -3.993 -7.575 1.00 0.00 C ATOM 153 C GLN A 14 3.999 -3.858 -6.350 1.00 0.00 C ATOM 154 O GLN A 14 2.777 -3.781 -6.472 1.00 0.00 O ATOM 155 CB GLN A 14 5.484 -5.404 -7.640 1.00 0.00 C ATOM 156 CG GLN A 14 6.056 -5.765 -9.001 1.00 0.00 C ATOM 157 CD GLN A 14 6.708 -7.133 -9.017 1.00 0.00 C ATOM 158 OE1 GLN A 14 6.136 -8.100 -9.521 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.912 -7.222 -8.464 1.00 0.00 N ATOM 0 H GLN A 14 6.907 -3.396 -7.526 1.00 0.00 H new ATOM 0 HA GLN A 14 4.295 -3.816 -8.466 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.269 -5.497 -6.889 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.707 -6.123 -7.380 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.259 -5.738 -9.744 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.790 -5.014 -9.293 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.349 -6.395 -8.058 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.400 -8.118 -8.445 1.00 0.00 H new ATOM 168 N GLU A 15 4.614 -3.830 -5.172 1.00 0.00 N ATOM 169 CA GLU A 15 3.868 -3.706 -3.925 1.00 0.00 C ATOM 170 C GLU A 15 2.986 -2.461 -3.941 1.00 0.00 C ATOM 171 O GLU A 15 1.838 -2.497 -3.499 1.00 0.00 O ATOM 172 CB GLU A 15 4.828 -3.649 -2.735 1.00 0.00 C ATOM 173 CG GLU A 15 5.210 -5.017 -2.194 1.00 0.00 C ATOM 174 CD GLU A 15 6.405 -5.614 -2.911 1.00 0.00 C ATOM 175 OE1 GLU A 15 7.549 -5.323 -2.502 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.196 -6.373 -3.880 1.00 0.00 O ATOM 0 H GLU A 15 5.625 -3.891 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 15 3.228 -4.583 -3.825 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.733 -3.120 -3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.369 -3.067 -1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.433 -4.934 -1.130 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.359 -5.692 -2.289 1.00 0.00 H new ATOM 183 N GLU A 16 3.531 -1.363 -4.454 1.00 0.00 N ATOM 184 CA GLU A 16 2.794 -0.107 -4.526 1.00 0.00 C ATOM 185 C GLU A 16 1.494 -0.283 -5.306 1.00 0.00 C ATOM 186 O GLU A 16 0.406 -0.041 -4.783 1.00 0.00 O ATOM 187 CB GLU A 16 3.652 0.977 -5.181 1.00 0.00 C ATOM 188 CG GLU A 16 4.842 1.404 -4.339 1.00 0.00 C ATOM 189 CD GLU A 16 5.234 2.850 -4.573 1.00 0.00 C ATOM 190 OE1 GLU A 16 4.326 3.690 -4.744 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.448 3.141 -4.584 1.00 0.00 O ATOM 0 H GLU A 16 4.480 -1.318 -4.826 1.00 0.00 H new ATOM 0 HA GLU A 16 2.549 0.199 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.011 0.612 -6.143 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.029 1.849 -5.383 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.606 1.262 -3.284 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.692 0.760 -4.565 1.00 0.00 H new ATOM 198 N MET A 17 1.616 -0.705 -6.560 1.00 0.00 N ATOM 199 CA MET A 17 0.452 -0.914 -7.413 1.00 0.00 C ATOM 200 C MET A 17 -0.487 -1.953 -6.806 1.00 0.00 C ATOM 201 O MET A 17 -1.691 -1.725 -6.695 1.00 0.00 O ATOM 202 CB MET A 17 0.889 -1.359 -8.810 1.00 0.00 C ATOM 203 CG MET A 17 1.436 -0.228 -9.664 1.00 0.00 C ATOM 204 SD MET A 17 0.134 0.791 -10.385 1.00 0.00 S ATOM 205 CE MET A 17 -0.625 -0.378 -11.511 1.00 0.00 C ATOM 0 H MET A 17 2.509 -0.909 -7.008 1.00 0.00 H new ATOM 0 HA MET A 17 -0.083 0.032 -7.492 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.651 -2.132 -8.714 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.039 -1.811 -9.321 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.088 0.399 -9.055 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.050 -0.645 -10.462 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.116 0.163 -12.321 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.141 -1.034 -11.925 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.362 -0.974 -10.974 1.00 0.00 H new ATOM 215 N ALA A 18 0.073 -3.094 -6.416 1.00 0.00 N ATOM 216 CA ALA A 18 -0.713 -4.166 -5.819 1.00 0.00 C ATOM 217 C ALA A 18 -1.560 -3.647 -4.662 1.00 0.00 C ATOM 218 O ALA A 18 -2.607 -4.212 -4.343 1.00 0.00 O ATOM 219 CB ALA A 18 0.198 -5.289 -5.347 1.00 0.00 C ATOM 0 H ALA A 18 1.068 -3.299 -6.503 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.387 -4.557 -6.581 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.403 -6.083 -4.903 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.755 -5.687 -6.195 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.896 -4.903 -4.604 1.00 0.00 H new ATOM 225 N LEU A 19 -1.101 -2.569 -4.036 1.00 0.00 N ATOM 226 CA LEU A 19 -1.817 -1.973 -2.913 1.00 0.00 C ATOM 227 C LEU A 19 -2.999 -1.141 -3.400 1.00 0.00 C ATOM 228 O LEU A 19 -4.112 -1.265 -2.888 1.00 0.00 O ATOM 229 CB LEU A 19 -0.871 -1.102 -2.085 1.00 0.00 C ATOM 230 CG LEU A 19 -1.440 -0.550 -0.777 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.880 -1.684 0.135 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.414 0.331 -0.079 1.00 0.00 C ATOM 0 H LEU A 19 -0.236 -2.090 -4.287 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.199 -2.780 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.019 -1.686 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.549 -0.262 -2.701 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.313 0.059 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.282 -1.272 1.060 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.649 -2.274 -0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.025 -2.320 0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.836 0.715 0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.478 -0.255 0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.148 1.165 -0.729 1.00 0.00 H new ATOM 244 N LEU A 20 -2.750 -0.294 -4.393 1.00 0.00 N ATOM 245 CA LEU A 20 -3.794 0.559 -4.951 1.00 0.00 C ATOM 246 C LEU A 20 -4.916 -0.280 -5.554 1.00 0.00 C ATOM 247 O LEU A 20 -6.074 -0.166 -5.151 1.00 0.00 O ATOM 248 CB LEU A 20 -3.207 1.487 -6.016 1.00 0.00 C ATOM 249 CG LEU A 20 -2.321 2.622 -5.502 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.508 3.221 -6.639 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.164 3.692 -4.825 1.00 0.00 C ATOM 0 H LEU A 20 -1.835 -0.180 -4.828 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.209 1.161 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.624 0.885 -6.713 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.030 1.923 -6.583 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.630 2.213 -4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.883 4.027 -6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.875 2.450 -7.079 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.182 3.615 -7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.517 4.492 -4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.879 4.098 -5.540 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.701 3.254 -3.984 1.00 0.00 H new ATOM 263 N GLU A 21 -4.565 -1.123 -6.519 1.00 0.00 N ATOM 264 CA GLU A 21 -5.544 -1.982 -7.176 1.00 0.00 C ATOM 265 C GLU A 21 -6.386 -2.732 -6.148 1.00 0.00 C ATOM 266 O GLU A 21 -7.614 -2.746 -6.227 1.00 0.00 O ATOM 267 CB GLU A 21 -4.842 -2.978 -8.102 1.00 0.00 C ATOM 268 CG GLU A 21 -3.880 -3.906 -7.379 1.00 0.00 C ATOM 269 CD GLU A 21 -2.938 -4.623 -8.328 1.00 0.00 C ATOM 270 OE1 GLU A 21 -2.358 -3.952 -9.206 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.782 -5.854 -8.191 1.00 0.00 O ATOM 0 H GLU A 21 -3.611 -1.230 -6.864 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.204 -1.350 -7.769 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.594 -3.577 -8.616 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.296 -2.427 -8.868 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.297 -3.331 -6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.449 -4.643 -6.812 1.00 0.00 H new ATOM 278 N ALA A 22 -5.716 -3.356 -5.185 1.00 0.00 N ATOM 279 CA ALA A 22 -6.401 -4.107 -4.140 1.00 0.00 C ATOM 280 C ALA A 22 -7.266 -3.190 -3.282 1.00 0.00 C ATOM 281 O ALA A 22 -8.412 -3.513 -2.971 1.00 0.00 O ATOM 282 CB ALA A 22 -5.393 -4.848 -3.275 1.00 0.00 C ATOM 0 H ALA A 22 -4.699 -3.356 -5.107 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.055 -4.835 -4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.919 -5.404 -2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.822 -5.540 -3.894 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.715 -4.131 -2.811 1.00 0.00 H new ATOM 288 N VAL A 23 -6.709 -2.045 -2.901 1.00 0.00 N ATOM 289 CA VAL A 23 -7.429 -1.080 -2.078 1.00 0.00 C ATOM 290 C VAL A 23 -8.677 -0.573 -2.792 1.00 0.00 C ATOM 291 O VAL A 23 -9.665 -0.211 -2.154 1.00 0.00 O ATOM 292 CB VAL A 23 -6.537 0.120 -1.710 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.383 1.277 -1.199 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.496 -0.286 -0.679 1.00 0.00 C ATOM 0 H VAL A 23 -5.761 -1.763 -3.149 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.722 -1.598 -1.165 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.015 0.451 -2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.736 2.116 -0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.086 1.583 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.934 0.961 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.875 0.575 -0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.996 -0.644 0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.870 -1.080 -1.087 1.00 0.00 H new ATOM 304 N MET A 24 -8.624 -0.549 -4.120 1.00 0.00 N ATOM 305 CA MET A 24 -9.752 -0.087 -4.921 1.00 0.00 C ATOM 306 C MET A 24 -10.605 -1.262 -5.387 1.00 0.00 C ATOM 307 O MET A 24 -11.782 -1.098 -5.710 1.00 0.00 O ATOM 308 CB MET A 24 -9.254 0.708 -6.130 1.00 0.00 C ATOM 309 CG MET A 24 -8.483 -0.133 -7.134 1.00 0.00 C ATOM 310 SD MET A 24 -7.871 0.836 -8.526 1.00 0.00 S ATOM 311 CE MET A 24 -7.722 -0.432 -9.782 1.00 0.00 C ATOM 0 H MET A 24 -7.813 -0.844 -4.664 1.00 0.00 H new ATOM 0 HA MET A 24 -10.368 0.561 -4.297 1.00 0.00 H new ATOM 0 HB2 MET A 24 -10.108 1.165 -6.631 1.00 0.00 H new ATOM 0 HB3 MET A 24 -8.616 1.520 -5.783 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.642 -0.612 -6.632 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.127 -0.929 -7.506 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.722 -0.400 -10.214 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.893 -1.411 -9.333 1.00 0.00 H new ATOM 0 HE3 MET A 24 -8.461 -0.258 -10.564 1.00 0.00 H new ATOM 321 N ASP A 25 -10.005 -2.447 -5.419 1.00 0.00 N ATOM 322 CA ASP A 25 -10.711 -3.650 -5.844 1.00 0.00 C ATOM 323 C ASP A 25 -11.622 -4.167 -4.735 1.00 0.00 C ATOM 324 O ASP A 25 -12.660 -4.773 -5.003 1.00 0.00 O ATOM 325 CB ASP A 25 -9.713 -4.737 -6.249 1.00 0.00 C ATOM 326 CG ASP A 25 -9.386 -4.700 -7.729 1.00 0.00 C ATOM 327 OD1 ASP A 25 -9.110 -3.598 -8.249 1.00 0.00 O ATOM 328 OD2 ASP A 25 -9.406 -5.773 -8.368 1.00 0.00 O ATOM 0 H ASP A 25 -9.032 -2.600 -5.156 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.327 -3.394 -6.706 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.795 -4.616 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.122 -5.715 -5.995 1.00 0.00 H new ATOM 333 N CYS A 26 -11.227 -3.924 -3.491 1.00 0.00 N ATOM 334 CA CYS A 26 -12.007 -4.366 -2.340 1.00 0.00 C ATOM 335 C CYS A 26 -12.621 -3.177 -1.610 1.00 0.00 C ATOM 336 O CYS A 26 -13.842 -3.040 -1.542 1.00 0.00 O ATOM 337 CB CYS A 26 -11.128 -5.171 -1.381 1.00 0.00 C ATOM 338 SG CYS A 26 -11.992 -5.756 0.096 1.00 0.00 S ATOM 0 H CYS A 26 -10.371 -3.423 -3.253 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.814 -5.002 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.719 -6.029 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.283 -4.554 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.540 -4.747 0.706 1.00 0.00 H new ATOM 344 N GLY A 27 -11.766 -2.318 -1.063 1.00 0.00 N ATOM 345 CA GLY A 27 -12.243 -1.152 -0.343 1.00 0.00 C ATOM 346 C GLY A 27 -11.350 -0.786 0.825 1.00 0.00 C ATOM 347 O GLY A 27 -10.635 -1.634 1.359 1.00 0.00 O ATOM 0 H GLY A 27 -10.751 -2.409 -1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.305 -0.306 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.253 -1.342 0.021 1.00 0.00 H new ATOM 351 N PHE A 28 -11.389 0.481 1.224 1.00 0.00 N ATOM 352 CA PHE A 28 -10.574 0.959 2.335 1.00 0.00 C ATOM 353 C PHE A 28 -10.977 0.274 3.638 1.00 0.00 C ATOM 354 O PHE A 28 -12.139 -0.080 3.833 1.00 0.00 O ATOM 355 CB PHE A 28 -10.710 2.476 2.480 1.00 0.00 C ATOM 356 CG PHE A 28 -9.862 3.052 3.577 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.551 3.429 3.332 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.374 3.215 4.854 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.767 3.960 4.339 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.595 3.745 5.865 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.290 4.117 5.608 1.00 0.00 C ATOM 0 H PHE A 28 -11.977 1.196 0.794 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.534 0.714 2.122 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.439 2.949 1.536 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.754 2.722 2.672 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -8.137 3.306 2.342 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.393 2.925 5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.747 4.252 4.134 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.007 3.868 6.856 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.680 4.530 6.398 1.00 0.00 H new ATOM 371 N GLY A 29 -10.006 0.090 4.527 1.00 0.00 N ATOM 372 CA GLY A 29 -10.278 -0.553 5.800 1.00 0.00 C ATOM 373 C GLY A 29 -10.182 -2.063 5.719 1.00 0.00 C ATOM 374 O GLY A 29 -9.940 -2.731 6.724 1.00 0.00 O ATOM 0 H GLY A 29 -9.036 0.374 4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.573 -0.187 6.546 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.275 -0.273 6.139 1.00 0.00 H new ATOM 378 N ASN A 30 -10.373 -2.603 4.520 1.00 0.00 N ATOM 379 CA ASN A 30 -10.309 -4.046 4.312 1.00 0.00 C ATOM 380 C ASN A 30 -8.861 -4.517 4.213 1.00 0.00 C ATOM 381 O ASN A 30 -8.520 -5.329 3.353 1.00 0.00 O ATOM 382 CB ASN A 30 -11.072 -4.434 3.044 1.00 0.00 C ATOM 383 CG ASN A 30 -12.504 -3.935 3.056 1.00 0.00 C ATOM 384 OD1 ASN A 30 -12.941 -3.367 1.938 1.00 0.00 O flip ATOM 385 ND2 ASN A 30 -13.208 -4.060 4.057 1.00 0.00 N flip ATOM 0 H ASN A 30 -10.573 -2.064 3.678 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.773 -4.533 5.170 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.556 -4.028 2.174 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.069 -5.519 2.939 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.830 -4.503 4.894 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.170 -3.720 4.050 1.00 0.00 H new ATOM 392 N TRP A 31 -8.016 -4.003 5.099 1.00 0.00 N ATOM 393 CA TRP A 31 -6.605 -4.372 5.111 1.00 0.00 C ATOM 394 C TRP A 31 -6.432 -5.872 4.900 1.00 0.00 C ATOM 395 O TRP A 31 -5.453 -6.314 4.299 1.00 0.00 O ATOM 396 CB TRP A 31 -5.959 -3.953 6.433 1.00 0.00 C ATOM 397 CG TRP A 31 -6.123 -2.495 6.738 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.600 -1.949 7.896 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.812 -1.398 5.873 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.604 -0.578 7.801 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.125 -0.215 6.571 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.299 -1.299 4.577 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.942 1.048 6.014 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.117 -0.045 4.026 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.437 1.115 4.744 1.00 0.00 C ATOM 0 H TRP A 31 -8.283 -3.330 5.818 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.112 -3.850 4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.394 -4.538 7.243 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.896 -4.193 6.402 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.926 -2.512 8.758 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.914 0.065 8.529 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.049 -2.187 4.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.190 1.943 6.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.721 0.043 3.025 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.282 2.081 4.286 1.00 0.00 H new ATOM 416 N GLN A 32 -7.389 -6.649 5.397 1.00 0.00 N ATOM 417 CA GLN A 32 -7.341 -8.100 5.262 1.00 0.00 C ATOM 418 C GLN A 32 -7.395 -8.513 3.794 1.00 0.00 C ATOM 419 O GLN A 32 -6.478 -9.159 3.287 1.00 0.00 O ATOM 420 CB GLN A 32 -8.499 -8.744 6.027 1.00 0.00 C ATOM 421 CG GLN A 32 -8.641 -10.236 5.775 1.00 0.00 C ATOM 422 CD GLN A 32 -7.820 -11.071 6.737 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.261 -11.376 7.845 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.617 -11.447 6.318 1.00 0.00 N ATOM 0 H GLN A 32 -8.206 -6.298 5.896 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.398 -8.447 5.684 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.356 -8.577 7.094 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.428 -8.247 5.748 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.691 -10.517 5.861 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.334 -10.459 4.753 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.291 -11.172 5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.020 -12.011 6.923 1.00 0.00 H new ATOM 433 N ASP A 33 -8.474 -8.135 3.118 1.00 0.00 N ATOM 434 CA ASP A 33 -8.647 -8.465 1.708 1.00 0.00 C ATOM 435 C ASP A 33 -7.465 -7.964 0.884 1.00 0.00 C ATOM 436 O ASP A 33 -6.932 -8.686 0.041 1.00 0.00 O ATOM 437 CB ASP A 33 -9.948 -7.860 1.177 1.00 0.00 C ATOM 438 CG ASP A 33 -10.543 -8.672 0.044 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.897 -8.767 -1.021 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.656 -9.212 0.220 1.00 0.00 O ATOM 0 H ASP A 33 -9.242 -7.600 3.523 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.696 -9.550 1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.671 -7.791 1.989 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.758 -6.844 0.831 1.00 0.00 H new ATOM 445 N VAL A 34 -7.061 -6.722 1.132 1.00 0.00 N ATOM 446 CA VAL A 34 -5.942 -6.124 0.413 1.00 0.00 C ATOM 447 C VAL A 34 -4.679 -6.964 0.566 1.00 0.00 C ATOM 448 O VAL A 34 -3.904 -7.115 -0.378 1.00 0.00 O ATOM 449 CB VAL A 34 -5.658 -4.693 0.907 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.467 -4.100 0.169 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.890 -3.817 0.739 1.00 0.00 C ATOM 0 H VAL A 34 -7.492 -6.110 1.825 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.225 -6.087 -0.639 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.413 -4.735 1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.281 -3.089 0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.586 -4.716 0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.680 -4.069 -0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.671 -2.810 1.093 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.169 -3.779 -0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.714 -4.234 1.317 1.00 0.00 H new ATOM 461 N ALA A 35 -4.478 -7.507 1.762 1.00 0.00 N ATOM 462 CA ALA A 35 -3.310 -8.334 2.039 1.00 0.00 C ATOM 463 C ALA A 35 -3.161 -9.439 0.999 1.00 0.00 C ATOM 464 O ALA A 35 -2.092 -10.031 0.857 1.00 0.00 O ATOM 465 CB ALA A 35 -3.404 -8.930 3.435 1.00 0.00 C ATOM 0 H ALA A 35 -5.109 -7.389 2.555 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.426 -7.699 1.986 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.525 -9.545 3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.454 -8.127 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.301 -9.545 3.508 1.00 0.00 H new ATOM 471 N ASN A 36 -4.241 -9.713 0.274 1.00 0.00 N ATOM 472 CA ASN A 36 -4.230 -10.749 -0.753 1.00 0.00 C ATOM 473 C ASN A 36 -3.050 -10.562 -1.702 1.00 0.00 C ATOM 474 O ASN A 36 -2.176 -11.423 -1.798 1.00 0.00 O ATOM 475 CB ASN A 36 -5.541 -10.729 -1.541 1.00 0.00 C ATOM 476 CG ASN A 36 -6.651 -11.487 -0.837 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.883 -11.156 0.428 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.291 -12.359 -1.424 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.135 -9.232 0.379 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.126 -11.715 -0.258 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.852 -9.696 -1.697 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.376 -11.164 -2.527 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.078 -12.580 -2.397 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.034 -12.860 -0.938 1.00 0.00 H new ATOM 485 N GLN A 37 -3.033 -9.431 -2.400 1.00 0.00 N ATOM 486 CA GLN A 37 -1.961 -9.132 -3.341 1.00 0.00 C ATOM 487 C GLN A 37 -0.783 -8.471 -2.633 1.00 0.00 C ATOM 488 O GLN A 37 0.328 -8.430 -3.161 1.00 0.00 O ATOM 489 CB GLN A 37 -2.474 -8.222 -4.459 1.00 0.00 C ATOM 490 CG GLN A 37 -3.463 -8.903 -5.392 1.00 0.00 C ATOM 491 CD GLN A 37 -3.808 -8.053 -6.599 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.174 -8.159 -7.649 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.818 -7.203 -6.455 1.00 0.00 N ATOM 0 H GLN A 37 -3.749 -8.708 -2.331 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.620 -10.072 -3.774 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.949 -7.347 -4.015 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.626 -7.863 -5.042 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.045 -9.852 -5.728 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.375 -9.134 -4.842 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.316 -7.148 -5.566 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.096 -6.605 -7.233 1.00 0.00 H new ATOM 502 N MET A 38 -1.034 -7.953 -1.435 1.00 0.00 N ATOM 503 CA MET A 38 0.006 -7.295 -0.653 1.00 0.00 C ATOM 504 C MET A 38 0.690 -8.284 0.285 1.00 0.00 C ATOM 505 O MET A 38 1.628 -7.929 0.999 1.00 0.00 O ATOM 506 CB MET A 38 -0.587 -6.136 0.151 1.00 0.00 C ATOM 507 CG MET A 38 -1.261 -5.081 -0.710 1.00 0.00 C ATOM 508 SD MET A 38 -0.138 -4.343 -1.912 1.00 0.00 S ATOM 509 CE MET A 38 1.192 -3.799 -0.842 1.00 0.00 C ATOM 0 H MET A 38 -1.949 -7.976 -0.985 1.00 0.00 H new ATOM 0 HA MET A 38 0.752 -6.903 -1.344 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.313 -6.531 0.861 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.205 -5.666 0.733 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.104 -5.530 -1.235 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.665 -4.298 -0.068 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.596 -2.857 -1.214 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.810 -3.656 0.169 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.980 -4.552 -0.829 1.00 0.00 H new ATOM 519 N CYS A 39 0.213 -9.524 0.280 1.00 0.00 N ATOM 520 CA CYS A 39 0.778 -10.564 1.132 1.00 0.00 C ATOM 521 C CYS A 39 2.274 -10.349 1.334 1.00 0.00 C ATOM 522 O CYS A 39 2.831 -10.713 2.370 1.00 0.00 O ATOM 523 CB CYS A 39 0.526 -11.944 0.522 1.00 0.00 C ATOM 524 SG CYS A 39 0.984 -13.322 1.601 1.00 0.00 S ATOM 0 H CYS A 39 -0.564 -9.833 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 39 0.288 -10.509 2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.531 -12.030 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.085 -12.025 -0.410 1.00 0.00 H new ATOM 0 HG CYS A 39 0.732 -14.447 0.999 1.00 0.00 H new ATOM 530 N THR A 40 2.921 -9.756 0.335 1.00 0.00 N ATOM 531 CA THR A 40 4.354 -9.494 0.401 1.00 0.00 C ATOM 532 C THR A 40 4.734 -8.847 1.728 1.00 0.00 C ATOM 533 O THR A 40 5.907 -8.811 2.100 1.00 0.00 O ATOM 534 CB THR A 40 4.812 -8.581 -0.752 1.00 0.00 C ATOM 535 OG1 THR A 40 3.981 -7.417 -0.814 1.00 0.00 O ATOM 536 CG2 THR A 40 4.759 -9.320 -2.081 1.00 0.00 C ATOM 0 H THR A 40 2.475 -9.448 -0.529 1.00 0.00 H new ATOM 0 HA THR A 40 4.856 -10.458 0.313 1.00 0.00 H new ATOM 0 HB THR A 40 5.843 -8.281 -0.562 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.288 -7.472 -0.123 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.087 -8.655 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.415 -10.190 -2.040 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.737 -9.645 -2.276 1.00 0.00 H new ATOM 544 N LYS A 41 3.735 -8.337 2.440 1.00 0.00 N ATOM 545 CA LYS A 41 3.963 -7.693 3.728 1.00 0.00 C ATOM 546 C LYS A 41 2.795 -7.943 4.676 1.00 0.00 C ATOM 547 O LYS A 41 1.868 -8.687 4.354 1.00 0.00 O ATOM 548 CB LYS A 41 4.166 -6.188 3.539 1.00 0.00 C ATOM 549 CG LYS A 41 5.258 -5.842 2.542 1.00 0.00 C ATOM 550 CD LYS A 41 6.632 -5.856 3.191 1.00 0.00 C ATOM 551 CE LYS A 41 7.727 -5.526 2.188 1.00 0.00 C ATOM 552 NZ LYS A 41 9.077 -5.889 2.701 1.00 0.00 N ATOM 0 H LYS A 41 2.758 -8.357 2.146 1.00 0.00 H new ATOM 0 HA LYS A 41 4.863 -8.124 4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.228 -5.742 3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.409 -5.739 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.237 -6.554 1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.065 -4.857 2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.657 -5.135 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.820 -6.838 3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.538 -6.058 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.700 -4.461 1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.795 -5.649 1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.269 -5.362 3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.111 -6.910 2.896 1.00 0.00 H new ATOM 566 N THR A 42 2.845 -7.317 5.848 1.00 0.00 N ATOM 567 CA THR A 42 1.792 -7.472 6.843 1.00 0.00 C ATOM 568 C THR A 42 0.682 -6.448 6.634 1.00 0.00 C ATOM 569 O THR A 42 0.947 -5.262 6.434 1.00 0.00 O ATOM 570 CB THR A 42 2.345 -7.327 8.274 1.00 0.00 C ATOM 571 OG1 THR A 42 3.069 -6.099 8.397 1.00 0.00 O ATOM 572 CG2 THR A 42 3.254 -8.496 8.623 1.00 0.00 C ATOM 0 H THR A 42 3.604 -6.698 6.131 1.00 0.00 H new ATOM 0 HA THR A 42 1.385 -8.476 6.718 1.00 0.00 H new ATOM 0 HB THR A 42 1.504 -7.322 8.967 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.416 -6.014 9.310 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.633 -8.372 9.638 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.691 -9.427 8.557 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.091 -8.527 7.925 1.00 0.00 H new ATOM 580 N LYS A 43 -0.562 -6.913 6.681 1.00 0.00 N ATOM 581 CA LYS A 43 -1.713 -6.037 6.498 1.00 0.00 C ATOM 582 C LYS A 43 -1.496 -4.699 7.197 1.00 0.00 C ATOM 583 O LYS A 43 -1.981 -3.665 6.741 1.00 0.00 O ATOM 584 CB LYS A 43 -2.979 -6.707 7.036 1.00 0.00 C ATOM 585 CG LYS A 43 -3.158 -6.552 8.537 1.00 0.00 C ATOM 586 CD LYS A 43 -4.545 -6.986 8.981 1.00 0.00 C ATOM 587 CE LYS A 43 -4.530 -7.533 10.400 1.00 0.00 C ATOM 588 NZ LYS A 43 -3.939 -6.563 11.362 1.00 0.00 N ATOM 0 H LYS A 43 -0.799 -7.892 6.844 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.832 -5.853 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.847 -6.285 6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.951 -7.768 6.789 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.406 -7.146 9.057 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.994 -5.512 8.818 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.228 -6.139 8.924 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.924 -7.748 8.300 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.548 -7.775 10.707 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.961 -8.462 10.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.296 -6.762 12.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.903 -6.653 11.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.205 -5.596 11.087 1.00 0.00 H new ATOM 602 N GLU A 44 -0.764 -4.728 8.306 1.00 0.00 N ATOM 603 CA GLU A 44 -0.483 -3.517 9.067 1.00 0.00 C ATOM 604 C GLU A 44 0.393 -2.560 8.263 1.00 0.00 C ATOM 605 O GLU A 44 0.154 -1.353 8.243 1.00 0.00 O ATOM 606 CB GLU A 44 0.205 -3.866 10.389 1.00 0.00 C ATOM 607 CG GLU A 44 -0.702 -4.580 11.377 1.00 0.00 C ATOM 608 CD GLU A 44 -1.768 -3.670 11.955 1.00 0.00 C ATOM 609 OE1 GLU A 44 -2.737 -3.358 11.231 1.00 0.00 O ATOM 610 OE2 GLU A 44 -1.633 -3.268 13.129 1.00 0.00 O ATOM 0 H GLU A 44 -0.355 -5.577 8.697 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.432 -3.024 9.278 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.071 -4.495 10.183 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.578 -2.950 10.848 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.181 -5.424 10.880 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.099 -4.988 12.188 1.00 0.00 H new ATOM 617 N GLU A 45 1.407 -3.109 7.602 1.00 0.00 N ATOM 618 CA GLU A 45 2.319 -2.304 6.798 1.00 0.00 C ATOM 619 C GLU A 45 1.612 -1.749 5.565 1.00 0.00 C ATOM 620 O GLU A 45 1.898 -0.637 5.120 1.00 0.00 O ATOM 621 CB GLU A 45 3.530 -3.137 6.373 1.00 0.00 C ATOM 622 CG GLU A 45 4.563 -3.315 7.474 1.00 0.00 C ATOM 623 CD GLU A 45 5.364 -2.054 7.731 1.00 0.00 C ATOM 624 OE1 GLU A 45 4.806 -0.950 7.562 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.551 -2.172 8.103 1.00 0.00 O ATOM 0 H GLU A 45 1.618 -4.107 7.607 1.00 0.00 H new ATOM 0 HA GLU A 45 2.659 -1.467 7.408 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.188 -4.119 6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.004 -2.661 5.515 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.061 -3.616 8.393 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.242 -4.123 7.203 1.00 0.00 H new ATOM 632 N CYS A 46 0.687 -2.531 5.019 1.00 0.00 N ATOM 633 CA CYS A 46 -0.061 -2.119 3.836 1.00 0.00 C ATOM 634 C CYS A 46 -0.855 -0.847 4.111 1.00 0.00 C ATOM 635 O CYS A 46 -1.046 -0.019 3.221 1.00 0.00 O ATOM 636 CB CYS A 46 -1.004 -3.237 3.389 1.00 0.00 C ATOM 637 SG CYS A 46 -0.196 -4.839 3.165 1.00 0.00 S ATOM 0 H CYS A 46 0.437 -3.453 5.376 1.00 0.00 H new ATOM 0 HA CYS A 46 0.653 -1.915 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.799 -3.343 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.476 -2.946 2.451 1.00 0.00 H new ATOM 0 HG CYS A 46 0.365 -5.202 4.280 1.00 0.00 H new ATOM 643 N GLU A 47 -1.316 -0.698 5.349 1.00 0.00 N ATOM 644 CA GLU A 47 -2.091 0.473 5.740 1.00 0.00 C ATOM 645 C GLU A 47 -1.201 1.708 5.836 1.00 0.00 C ATOM 646 O GLU A 47 -1.366 2.667 5.082 1.00 0.00 O ATOM 647 CB GLU A 47 -2.788 0.227 7.080 1.00 0.00 C ATOM 648 CG GLU A 47 -3.263 1.500 7.762 1.00 0.00 C ATOM 649 CD GLU A 47 -3.673 1.271 9.203 1.00 0.00 C ATOM 650 OE1 GLU A 47 -3.112 0.355 9.841 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.554 2.007 9.694 1.00 0.00 O ATOM 0 H GLU A 47 -1.166 -1.374 6.098 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.845 0.650 4.973 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.643 -0.430 6.920 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.103 -0.298 7.746 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.467 2.244 7.728 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.108 1.911 7.209 1.00 0.00 H new ATOM 658 N LYS A 48 -0.256 1.678 6.770 1.00 0.00 N ATOM 659 CA LYS A 48 0.663 2.793 6.966 1.00 0.00 C ATOM 660 C LYS A 48 1.273 3.235 5.640 1.00 0.00 C ATOM 661 O LYS A 48 1.172 4.401 5.256 1.00 0.00 O ATOM 662 CB LYS A 48 1.771 2.401 7.945 1.00 0.00 C ATOM 663 CG LYS A 48 1.359 2.502 9.404 1.00 0.00 C ATOM 664 CD LYS A 48 0.590 1.270 9.852 1.00 0.00 C ATOM 665 CE LYS A 48 0.279 1.318 11.340 1.00 0.00 C ATOM 666 NZ LYS A 48 1.514 1.232 12.168 1.00 0.00 N ATOM 0 H LYS A 48 -0.107 0.893 7.404 1.00 0.00 H new ATOM 0 HA LYS A 48 0.099 3.628 7.382 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.085 1.378 7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.637 3.041 7.776 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.246 2.625 10.026 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.743 3.389 9.549 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.339 1.194 9.287 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.172 0.376 9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.249 2.243 11.571 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.389 0.496 11.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.258 1.013 13.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.130 0.482 11.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.018 2.141 12.136 1.00 0.00 H new ATOM 680 N HIS A 49 1.907 2.296 4.944 1.00 0.00 N ATOM 681 CA HIS A 49 2.532 2.589 3.659 1.00 0.00 C ATOM 682 C HIS A 49 1.596 3.405 2.772 1.00 0.00 C ATOM 683 O HIS A 49 2.015 4.372 2.136 1.00 0.00 O ATOM 684 CB HIS A 49 2.922 1.291 2.950 1.00 0.00 C ATOM 685 CG HIS A 49 3.533 1.506 1.600 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.893 1.599 1.395 1.00 0.00 N ATOM 687 CD2 HIS A 49 2.961 1.646 0.381 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.131 1.787 0.110 1.00 0.00 C ATOM 689 NE2 HIS A 49 3.975 1.819 -0.528 1.00 0.00 N ATOM 0 H HIS A 49 2.001 1.327 5.248 1.00 0.00 H new ATOM 0 HA HIS A 49 3.431 3.177 3.846 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.627 0.743 3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.036 0.665 2.843 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.605 1.533 2.123 1.00 0.00 H new ATOM 0 HD2 HIS A 49 1.903 1.625 0.164 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.106 1.896 -0.343 1.00 0.00 H new ATOM 698 N TYR A 50 0.329 3.008 2.735 1.00 0.00 N ATOM 699 CA TYR A 50 -0.665 3.701 1.924 1.00 0.00 C ATOM 700 C TYR A 50 -0.904 5.114 2.445 1.00 0.00 C ATOM 701 O TYR A 50 -0.692 6.095 1.732 1.00 0.00 O ATOM 702 CB TYR A 50 -1.980 2.919 1.914 1.00 0.00 C ATOM 703 CG TYR A 50 -3.075 3.587 1.115 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.800 4.649 1.644 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.386 3.157 -0.169 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.802 5.262 0.917 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.386 3.765 -0.904 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.091 4.817 -0.356 1.00 0.00 C ATOM 709 OH TYR A 50 -6.089 5.424 -1.084 1.00 0.00 O ATOM 0 H TYR A 50 -0.034 2.210 3.257 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.283 3.769 0.905 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.799 1.925 1.506 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.321 2.785 2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.576 5.001 2.640 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.837 2.333 -0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.356 6.085 1.343 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.614 3.419 -1.901 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.164 4.991 -1.960 1.00 0.00 H new ATOM 719 N MET A 51 -1.347 5.211 3.694 1.00 0.00 N ATOM 720 CA MET A 51 -1.613 6.504 4.313 1.00 0.00 C ATOM 721 C MET A 51 -0.326 7.308 4.469 1.00 0.00 C ATOM 722 O MET A 51 -0.358 8.491 4.806 1.00 0.00 O ATOM 723 CB MET A 51 -2.278 6.314 5.678 1.00 0.00 C ATOM 724 CG MET A 51 -3.667 5.702 5.597 1.00 0.00 C ATOM 725 SD MET A 51 -4.724 6.195 6.972 1.00 0.00 S ATOM 726 CE MET A 51 -5.767 7.414 6.177 1.00 0.00 C ATOM 0 H MET A 51 -1.529 4.409 4.298 1.00 0.00 H new ATOM 0 HA MET A 51 -2.289 7.057 3.662 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.645 5.677 6.296 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.344 7.280 6.179 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.136 5.998 4.659 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.581 4.616 5.581 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.477 7.813 6.901 1.00 0.00 H new ATOM 0 HE2 MET A 51 -5.149 8.224 5.790 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.310 6.948 5.355 1.00 0.00 H new ATOM 736 N LYS A 52 0.806 6.657 4.221 1.00 0.00 N ATOM 737 CA LYS A 52 2.105 7.311 4.333 1.00 0.00 C ATOM 738 C LYS A 52 2.328 8.278 3.175 1.00 0.00 C ATOM 739 O LYS A 52 2.610 9.458 3.385 1.00 0.00 O ATOM 740 CB LYS A 52 3.223 6.267 4.363 1.00 0.00 C ATOM 741 CG LYS A 52 4.608 6.864 4.539 1.00 0.00 C ATOM 742 CD LYS A 52 5.675 5.785 4.622 1.00 0.00 C ATOM 743 CE LYS A 52 7.072 6.384 4.669 1.00 0.00 C ATOM 744 NZ LYS A 52 8.128 5.337 4.595 1.00 0.00 N ATOM 0 H LYS A 52 0.850 5.677 3.941 1.00 0.00 H new ATOM 0 HA LYS A 52 2.120 7.877 5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.033 5.566 5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.199 5.694 3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.827 7.530 3.704 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.631 7.470 5.445 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.509 5.176 5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.591 5.122 3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.195 7.083 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.191 6.955 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.065 5.786 4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.027 4.684 5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.031 4.808 3.705 1.00 0.00 H new