USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 387 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 Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -136:sc= 0.531 USER MOD Single : A 17 GLN : amide:sc=-0.00041 K(o=-0.00041,f=-1.3) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -163:sc= -0.0491 (180deg=-0.312) USER MOD Single : A 33 GLN : amide:sc= 0.00772 K(o=0.0077,f=-2.2!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HD1:sc= -0.0601 F(o=-0.67,f=-0.06) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -0.666 F(o=-1.7,f=-0.67) USER MOD Single : A 60 GLN : amide:sc= -7.67! C(o=-7.7!,f=-11!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc=-0.00137 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 9.275 -1.886 -5.225 1.00 0.00 N ATOM 67 CA GLN A 8 9.348 -0.975 -4.089 1.00 0.00 C ATOM 68 C GLN A 8 8.367 -1.387 -2.996 1.00 0.00 C ATOM 69 O GLN A 8 7.169 -1.123 -3.092 1.00 0.00 O ATOM 70 CB GLN A 8 9.056 0.458 -4.538 1.00 0.00 C ATOM 71 CG GLN A 8 10.200 1.099 -5.308 1.00 0.00 C ATOM 72 CD GLN A 8 9.737 2.228 -6.208 1.00 0.00 C ATOM 73 OE1 GLN A 8 9.872 3.404 -5.868 1.00 0.00 O ATOM 74 NE2 GLN A 8 9.187 1.876 -7.364 1.00 0.00 N ATOM 0 HA GLN A 8 10.358 -1.023 -3.682 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.163 0.459 -5.163 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.833 1.066 -3.661 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.938 1.481 -4.603 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.698 0.340 -5.911 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.095 0.889 -7.605 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.857 2.592 -8.011 1.00 0.00 H new ATOM 83 N TYR A 9 8.884 -2.036 -1.959 1.00 0.00 N ATOM 84 CA TYR A 9 8.054 -2.488 -0.849 1.00 0.00 C ATOM 85 C TYR A 9 8.111 -1.499 0.311 1.00 0.00 C ATOM 86 O TYR A 9 9.173 -0.973 0.642 1.00 0.00 O ATOM 87 CB TYR A 9 8.505 -3.872 -0.378 1.00 0.00 C ATOM 88 CG TYR A 9 8.732 -4.852 -1.506 1.00 0.00 C ATOM 89 CD1 TYR A 9 7.761 -5.061 -2.478 1.00 0.00 C ATOM 90 CD2 TYR A 9 9.919 -5.568 -1.602 1.00 0.00 C ATOM 91 CE1 TYR A 9 7.964 -5.956 -3.510 1.00 0.00 C ATOM 92 CE2 TYR A 9 10.131 -6.464 -2.632 1.00 0.00 C ATOM 93 CZ TYR A 9 9.151 -6.655 -3.583 1.00 0.00 C ATOM 94 OH TYR A 9 9.358 -7.546 -4.611 1.00 0.00 O ATOM 0 H TYR A 9 9.874 -2.261 -1.864 1.00 0.00 H new ATOM 0 HA TYR A 9 7.024 -2.549 -1.200 1.00 0.00 H new ATOM 0 HB2 TYR A 9 9.427 -3.769 0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.754 -4.278 0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.831 -4.514 -2.425 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.689 -5.422 -0.859 1.00 0.00 H new ATOM 0 HE1 TYR A 9 7.198 -6.108 -4.256 1.00 0.00 H new ATOM 0 HE2 TYR A 9 11.060 -7.012 -2.692 1.00 0.00 H new ATOM 0 HH TYR A 9 10.244 -7.954 -4.517 1.00 0.00 H new ATOM 104 N PHE A 10 6.959 -1.252 0.926 1.00 0.00 N ATOM 105 CA PHE A 10 6.875 -0.327 2.050 1.00 0.00 C ATOM 106 C PHE A 10 6.119 -0.955 3.217 1.00 0.00 C ATOM 107 O PHE A 10 5.266 -1.821 3.024 1.00 0.00 O ATOM 108 CB PHE A 10 6.187 0.970 1.620 1.00 0.00 C ATOM 109 CG PHE A 10 7.097 1.921 0.897 1.00 0.00 C ATOM 110 CD1 PHE A 10 7.542 1.637 -0.384 1.00 0.00 C ATOM 111 CD2 PHE A 10 7.509 3.099 1.499 1.00 0.00 C ATOM 112 CE1 PHE A 10 8.380 2.510 -1.052 1.00 0.00 C ATOM 113 CE2 PHE A 10 8.346 3.976 0.835 1.00 0.00 C ATOM 114 CZ PHE A 10 8.783 3.681 -0.441 1.00 0.00 C ATOM 0 H PHE A 10 6.071 -1.680 0.665 1.00 0.00 H new ATOM 0 HA PHE A 10 7.889 -0.100 2.378 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.342 0.727 0.975 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.782 1.467 2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.230 0.722 -0.866 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.173 3.335 2.498 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.719 2.277 -2.050 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.658 4.892 1.314 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.439 4.365 -0.960 1.00 0.00 H new ATOM 124 N VAL A 11 6.438 -0.511 4.429 1.00 0.00 N ATOM 125 CA VAL A 11 5.789 -1.029 5.627 1.00 0.00 C ATOM 126 C VAL A 11 4.922 0.038 6.287 1.00 0.00 C ATOM 127 O VAL A 11 5.305 1.205 6.361 1.00 0.00 O ATOM 128 CB VAL A 11 6.823 -1.538 6.649 1.00 0.00 C ATOM 129 CG1 VAL A 11 7.779 -0.423 7.043 1.00 0.00 C ATOM 130 CG2 VAL A 11 6.123 -2.109 7.874 1.00 0.00 C ATOM 0 H VAL A 11 7.142 0.206 4.607 1.00 0.00 H new ATOM 0 HA VAL A 11 5.160 -1.861 5.312 1.00 0.00 H new ATOM 0 HB VAL A 11 7.405 -2.335 6.186 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.502 -0.802 7.766 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.304 -0.065 6.158 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.217 0.398 7.488 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.868 -2.464 8.586 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.516 -1.333 8.341 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.483 -2.939 7.574 1.00 0.00 H new ATOM 140 N ALA A 12 3.751 -0.371 6.765 1.00 0.00 N ATOM 141 CA ALA A 12 2.831 0.549 7.420 1.00 0.00 C ATOM 142 C ALA A 12 3.222 0.773 8.877 1.00 0.00 C ATOM 143 O ALA A 12 3.107 -0.131 9.707 1.00 0.00 O ATOM 144 CB ALA A 12 1.405 0.024 7.329 1.00 0.00 C ATOM 0 H ALA A 12 3.418 -1.334 6.711 1.00 0.00 H new ATOM 0 HA ALA A 12 2.887 1.508 6.905 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.728 0.722 7.823 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.121 -0.078 6.282 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.343 -0.948 7.818 1.00 0.00 H new ATOM 150 N LEU A 13 3.685 1.980 9.182 1.00 0.00 N ATOM 151 CA LEU A 13 4.095 2.322 10.540 1.00 0.00 C ATOM 152 C LEU A 13 2.889 2.390 11.471 1.00 0.00 C ATOM 153 O LEU A 13 2.961 1.975 12.628 1.00 0.00 O ATOM 154 CB LEU A 13 4.836 3.660 10.548 1.00 0.00 C ATOM 155 CG LEU A 13 5.997 3.790 9.561 1.00 0.00 C ATOM 156 CD1 LEU A 13 6.197 5.244 9.161 1.00 0.00 C ATOM 157 CD2 LEU A 13 7.274 3.220 10.161 1.00 0.00 C ATOM 0 H LEU A 13 3.786 2.738 8.508 1.00 0.00 H new ATOM 0 HA LEU A 13 4.765 1.541 10.899 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.117 4.452 10.339 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.219 3.835 11.554 1.00 0.00 H new ATOM 0 HG LEU A 13 5.753 3.218 8.666 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.027 5.317 8.458 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.289 5.620 8.690 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.419 5.838 10.048 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.089 3.321 9.445 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.522 3.764 11.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.127 2.166 10.396 1.00 0.00 H new ATOM 169 N PHE A 14 1.781 2.914 10.959 1.00 0.00 N ATOM 170 CA PHE A 14 0.558 3.035 11.745 1.00 0.00 C ATOM 171 C PHE A 14 -0.652 2.561 10.944 1.00 0.00 C ATOM 172 O PHE A 14 -0.541 2.246 9.759 1.00 0.00 O ATOM 173 CB PHE A 14 0.354 4.484 12.190 1.00 0.00 C ATOM 174 CG PHE A 14 1.623 5.163 12.620 1.00 0.00 C ATOM 175 CD1 PHE A 14 2.478 5.720 11.683 1.00 0.00 C ATOM 176 CD2 PHE A 14 1.960 5.245 13.961 1.00 0.00 C ATOM 177 CE1 PHE A 14 3.647 6.345 12.076 1.00 0.00 C ATOM 178 CE2 PHE A 14 3.127 5.869 14.360 1.00 0.00 C ATOM 179 CZ PHE A 14 3.971 6.421 13.416 1.00 0.00 C ATOM 0 H PHE A 14 1.704 3.262 10.003 1.00 0.00 H new ATOM 0 HA PHE A 14 0.658 2.403 12.627 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.091 5.048 11.370 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.358 4.506 13.015 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.229 5.665 10.634 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.303 4.816 14.704 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.306 6.773 11.335 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.379 5.925 15.409 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.882 6.911 13.725 1.00 0.00 H new ATOM 189 N ASP A 15 -1.806 2.515 11.600 1.00 0.00 N ATOM 190 CA ASP A 15 -3.038 2.081 10.951 1.00 0.00 C ATOM 191 C ASP A 15 -3.667 3.224 10.161 1.00 0.00 C ATOM 192 O ASP A 15 -3.365 4.394 10.395 1.00 0.00 O ATOM 193 CB ASP A 15 -4.029 1.556 11.990 1.00 0.00 C ATOM 194 CG ASP A 15 -5.471 1.742 11.560 1.00 0.00 C ATOM 195 OD1 ASP A 15 -5.952 0.936 10.736 1.00 0.00 O ATOM 196 OD2 ASP A 15 -6.118 2.693 12.046 1.00 0.00 O ATOM 0 H ASP A 15 -1.914 2.773 12.581 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.791 1.277 10.258 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.839 0.497 12.167 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.866 2.071 12.937 1.00 0.00 H new ATOM 201 N TYR A 16 -4.542 2.877 9.224 1.00 0.00 N ATOM 202 CA TYR A 16 -5.211 3.873 8.396 1.00 0.00 C ATOM 203 C TYR A 16 -6.509 3.317 7.817 1.00 0.00 C ATOM 204 O TYR A 16 -6.507 2.293 7.134 1.00 0.00 O ATOM 205 CB TYR A 16 -4.289 4.330 7.265 1.00 0.00 C ATOM 206 CG TYR A 16 -4.993 5.140 6.199 1.00 0.00 C ATOM 207 CD1 TYR A 16 -5.809 4.524 5.258 1.00 0.00 C ATOM 208 CD2 TYR A 16 -4.841 6.519 6.133 1.00 0.00 C ATOM 209 CE1 TYR A 16 -6.453 5.260 4.282 1.00 0.00 C ATOM 210 CE2 TYR A 16 -5.483 7.262 5.162 1.00 0.00 C ATOM 211 CZ TYR A 16 -6.288 6.628 4.238 1.00 0.00 C ATOM 212 OH TYR A 16 -6.927 7.365 3.268 1.00 0.00 O ATOM 0 H TYR A 16 -4.805 1.913 9.019 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.453 4.729 9.026 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.479 4.926 7.686 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.834 3.454 6.803 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.942 3.453 5.290 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.210 7.019 6.853 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.083 4.766 3.557 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.356 8.334 5.126 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.303 8.020 2.891 1.00 0.00 H new ATOM 222 N GLN A 17 -7.614 4.001 8.094 1.00 0.00 N ATOM 223 CA GLN A 17 -8.919 3.577 7.601 1.00 0.00 C ATOM 224 C GLN A 17 -9.336 4.400 6.387 1.00 0.00 C ATOM 225 O GLN A 17 -9.481 5.619 6.472 1.00 0.00 O ATOM 226 CB GLN A 17 -9.971 3.703 8.704 1.00 0.00 C ATOM 227 CG GLN A 17 -11.143 2.749 8.540 1.00 0.00 C ATOM 228 CD GLN A 17 -12.032 2.700 9.767 1.00 0.00 C ATOM 229 OE1 GLN A 17 -11.730 3.314 10.791 1.00 0.00 O ATOM 230 NE2 GLN A 17 -13.135 1.968 9.669 1.00 0.00 N ATOM 0 H GLN A 17 -7.632 4.851 8.657 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.843 2.532 7.300 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.497 3.521 9.669 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.346 4.726 8.721 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -11.737 3.054 7.678 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.765 1.748 8.329 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.345 1.476 8.801 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.772 1.897 10.462 1.00 0.00 H new ATOM 312 N ASP A 23 -9.530 4.805 -2.120 1.00 0.00 N ATOM 313 CA ASP A 23 -8.471 4.729 -1.120 1.00 0.00 C ATOM 314 C ASP A 23 -8.381 3.326 -0.529 1.00 0.00 C ATOM 315 O ASP A 23 -9.399 2.676 -0.286 1.00 0.00 O ATOM 316 CB ASP A 23 -8.718 5.749 -0.007 1.00 0.00 C ATOM 317 CG ASP A 23 -8.156 7.117 -0.340 1.00 0.00 C ATOM 318 OD1 ASP A 23 -6.986 7.188 -0.770 1.00 0.00 O ATOM 319 OD2 ASP A 23 -8.885 8.116 -0.170 1.00 0.00 O ATOM 0 HA ASP A 23 -7.525 4.959 -1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.790 5.834 0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.267 5.389 0.918 1.00 0.00 H new ATOM 324 N LEU A 24 -7.156 2.863 -0.302 1.00 0.00 N ATOM 325 CA LEU A 24 -6.932 1.535 0.260 1.00 0.00 C ATOM 326 C LEU A 24 -6.690 1.614 1.763 1.00 0.00 C ATOM 327 O LEU A 24 -6.062 2.553 2.253 1.00 0.00 O ATOM 328 CB LEU A 24 -5.740 0.865 -0.426 1.00 0.00 C ATOM 329 CG LEU A 24 -5.481 -0.594 -0.048 1.00 0.00 C ATOM 330 CD1 LEU A 24 -6.513 -1.505 -0.695 1.00 0.00 C ATOM 331 CD2 LEU A 24 -4.074 -1.008 -0.451 1.00 0.00 C ATOM 0 H LEU A 24 -6.303 3.387 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.827 0.937 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.890 0.919 -1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.844 1.443 -0.199 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.570 -0.690 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.312 -2.539 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.510 -1.224 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.457 -1.406 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.908 -2.049 -0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.956 -0.896 -1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.348 -0.376 0.061 1.00 0.00 H new ATOM 343 N SER A 25 -7.190 0.620 2.491 1.00 0.00 N ATOM 344 CA SER A 25 -7.029 0.577 3.939 1.00 0.00 C ATOM 345 C SER A 25 -5.928 -0.403 4.335 1.00 0.00 C ATOM 346 O SER A 25 -5.580 -1.305 3.573 1.00 0.00 O ATOM 347 CB SER A 25 -8.346 0.179 4.608 1.00 0.00 C ATOM 348 OG SER A 25 -8.700 -1.154 4.284 1.00 0.00 O ATOM 0 H SER A 25 -7.710 -0.166 2.101 1.00 0.00 H new ATOM 0 HA SER A 25 -6.744 1.573 4.278 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.254 0.282 5.689 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.138 0.857 4.290 1.00 0.00 H new ATOM 0 HG SER A 25 -9.544 -1.385 4.725 1.00 0.00 H new ATOM 354 N PHE A 26 -5.383 -0.218 5.533 1.00 0.00 N ATOM 355 CA PHE A 26 -4.321 -1.084 6.031 1.00 0.00 C ATOM 356 C PHE A 26 -4.081 -0.849 7.520 1.00 0.00 C ATOM 357 O PHE A 26 -4.670 0.050 8.120 1.00 0.00 O ATOM 358 CB PHE A 26 -3.028 -0.842 5.250 1.00 0.00 C ATOM 359 CG PHE A 26 -2.561 0.586 5.290 1.00 0.00 C ATOM 360 CD1 PHE A 26 -1.854 1.066 6.381 1.00 0.00 C ATOM 361 CD2 PHE A 26 -2.830 1.446 4.238 1.00 0.00 C ATOM 362 CE1 PHE A 26 -1.425 2.379 6.421 1.00 0.00 C ATOM 363 CE2 PHE A 26 -2.402 2.760 4.272 1.00 0.00 C ATOM 364 CZ PHE A 26 -1.698 3.227 5.365 1.00 0.00 C ATOM 0 H PHE A 26 -5.659 0.524 6.177 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.634 -2.119 5.890 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.244 -1.484 5.653 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.179 -1.137 4.212 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.636 0.407 7.209 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.380 1.086 3.381 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.876 2.742 7.278 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.618 3.421 3.445 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.362 4.253 5.394 1.00 0.00 H new ATOM 374 N ARG A 27 -3.211 -1.663 8.108 1.00 0.00 N ATOM 375 CA ARG A 27 -2.894 -1.546 9.527 1.00 0.00 C ATOM 376 C ARG A 27 -1.384 -1.482 9.742 1.00 0.00 C ATOM 377 O ARG A 27 -0.605 -1.673 8.809 1.00 0.00 O ATOM 378 CB ARG A 27 -3.481 -2.726 10.302 1.00 0.00 C ATOM 379 CG ARG A 27 -4.998 -2.804 10.235 1.00 0.00 C ATOM 380 CD ARG A 27 -5.647 -1.976 11.333 1.00 0.00 C ATOM 381 NE ARG A 27 -7.047 -1.681 11.040 1.00 0.00 N ATOM 382 CZ ARG A 27 -7.947 -1.391 11.973 1.00 0.00 C ATOM 383 NH1 ARG A 27 -7.596 -1.356 13.251 1.00 0.00 N ATOM 384 NH2 ARG A 27 -9.203 -1.134 11.628 1.00 0.00 N ATOM 0 H ARG A 27 -2.713 -2.410 7.625 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.337 -0.622 9.898 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.060 -3.652 9.911 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.175 -2.653 11.346 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.339 -2.451 9.262 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.314 -3.843 10.326 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.580 -2.512 12.279 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.098 -1.043 11.456 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.350 -1.699 10.066 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.632 -1.552 13.521 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.290 -1.133 13.965 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.477 -1.159 10.646 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.893 -0.911 12.345 1.00 0.00 H new ATOM 398 N ALA A 28 -0.980 -1.213 10.979 1.00 0.00 N ATOM 399 CA ALA A 28 0.436 -1.125 11.318 1.00 0.00 C ATOM 400 C ALA A 28 1.132 -2.467 11.115 1.00 0.00 C ATOM 401 O ALA A 28 0.883 -3.424 11.847 1.00 0.00 O ATOM 402 CB ALA A 28 0.606 -0.651 12.753 1.00 0.00 C ATOM 0 H ALA A 28 -1.612 -1.052 11.763 1.00 0.00 H new ATOM 0 HA ALA A 28 0.901 -0.399 10.651 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.668 -0.590 12.993 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.151 0.333 12.868 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.122 -1.356 13.429 1.00 0.00 H new ATOM 408 N GLY A 29 2.007 -2.529 10.116 1.00 0.00 N ATOM 409 CA GLY A 29 2.725 -3.758 9.834 1.00 0.00 C ATOM 410 C GLY A 29 2.127 -4.526 8.672 1.00 0.00 C ATOM 411 O GLY A 29 2.205 -5.754 8.625 1.00 0.00 O ATOM 0 H GLY A 29 2.231 -1.750 9.497 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.766 -3.524 9.613 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.722 -4.389 10.723 1.00 0.00 H new ATOM 415 N ASP A 30 1.528 -3.803 7.733 1.00 0.00 N ATOM 416 CA ASP A 30 0.914 -4.424 6.565 1.00 0.00 C ATOM 417 C ASP A 30 1.812 -4.285 5.340 1.00 0.00 C ATOM 418 O ASP A 30 2.005 -3.187 4.820 1.00 0.00 O ATOM 419 CB ASP A 30 -0.452 -3.794 6.286 1.00 0.00 C ATOM 420 CG ASP A 30 -1.527 -4.301 7.227 1.00 0.00 C ATOM 421 OD1 ASP A 30 -1.353 -4.162 8.455 1.00 0.00 O ATOM 422 OD2 ASP A 30 -2.542 -4.838 6.734 1.00 0.00 O ATOM 0 H ASP A 30 1.454 -2.786 7.757 1.00 0.00 H new ATOM 0 HA ASP A 30 0.780 -5.485 6.776 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.375 -2.711 6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.744 -4.007 5.258 1.00 0.00 H new ATOM 427 N LYS A 31 2.360 -5.407 4.885 1.00 0.00 N ATOM 428 CA LYS A 31 3.238 -5.412 3.721 1.00 0.00 C ATOM 429 C LYS A 31 2.515 -4.873 2.491 1.00 0.00 C ATOM 430 O LYS A 31 1.613 -5.518 1.956 1.00 0.00 O ATOM 431 CB LYS A 31 3.746 -6.830 3.446 1.00 0.00 C ATOM 432 CG LYS A 31 4.586 -7.404 4.574 1.00 0.00 C ATOM 433 CD LYS A 31 6.024 -6.921 4.500 1.00 0.00 C ATOM 434 CE LYS A 31 6.819 -7.346 5.724 1.00 0.00 C ATOM 435 NZ LYS A 31 6.306 -6.708 6.968 1.00 0.00 N ATOM 0 H LYS A 31 2.211 -6.325 5.305 1.00 0.00 H new ATOM 0 HA LYS A 31 4.087 -4.763 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.893 -7.485 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.337 -6.824 2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.154 -7.117 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.564 -8.493 4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.497 -7.319 3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.040 -5.835 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.775 -8.430 5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.867 -7.081 5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.023 -6.782 7.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.100 -5.705 6.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.436 -7.190 7.272 1.00 0.00 H new ATOM 449 N LEU A 32 2.917 -3.687 2.047 1.00 0.00 N ATOM 450 CA LEU A 32 2.309 -3.061 0.878 1.00 0.00 C ATOM 451 C LEU A 32 3.363 -2.727 -0.172 1.00 0.00 C ATOM 452 O LEU A 32 4.399 -2.141 0.140 1.00 0.00 O ATOM 453 CB LEU A 32 1.560 -1.791 1.288 1.00 0.00 C ATOM 454 CG LEU A 32 0.388 -1.983 2.251 1.00 0.00 C ATOM 455 CD1 LEU A 32 0.041 -0.672 2.937 1.00 0.00 C ATOM 456 CD2 LEU A 32 -0.822 -2.539 1.514 1.00 0.00 C ATOM 0 H LEU A 32 3.661 -3.140 2.479 1.00 0.00 H new ATOM 0 HA LEU A 32 1.603 -3.769 0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.272 -1.105 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.187 -1.306 0.386 1.00 0.00 H new ATOM 0 HG LEU A 32 0.684 -2.701 3.015 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.795 -0.828 3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.905 -0.315 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.236 0.069 2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.647 -2.669 2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.120 -1.845 0.728 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.567 -3.502 1.071 1.00 0.00 H new ATOM 468 N GLN A 33 3.090 -3.103 -1.417 1.00 0.00 N ATOM 469 CA GLN A 33 4.015 -2.842 -2.514 1.00 0.00 C ATOM 470 C GLN A 33 3.571 -1.628 -3.323 1.00 0.00 C ATOM 471 O GLN A 33 2.481 -1.614 -3.894 1.00 0.00 O ATOM 472 CB GLN A 33 4.119 -4.066 -3.424 1.00 0.00 C ATOM 473 CG GLN A 33 5.077 -3.879 -4.589 1.00 0.00 C ATOM 474 CD GLN A 33 4.931 -4.958 -5.644 1.00 0.00 C ATOM 475 OE1 GLN A 33 4.507 -6.076 -5.351 1.00 0.00 O ATOM 476 NE2 GLN A 33 5.283 -4.627 -6.882 1.00 0.00 N ATOM 0 H GLN A 33 2.236 -3.589 -1.691 1.00 0.00 H new ATOM 0 HA GLN A 33 4.996 -2.632 -2.087 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.443 -4.922 -2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.129 -4.304 -3.813 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.903 -2.904 -5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.101 -3.877 -4.216 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.630 -3.688 -7.080 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.207 -5.312 -7.634 1.00 0.00 H new ATOM 485 N VAL A 34 4.424 -0.608 -3.367 1.00 0.00 N ATOM 486 CA VAL A 34 4.120 0.611 -4.107 1.00 0.00 C ATOM 487 C VAL A 34 4.240 0.386 -5.610 1.00 0.00 C ATOM 488 O VAL A 34 5.293 -0.019 -6.106 1.00 0.00 O ATOM 489 CB VAL A 34 5.053 1.765 -3.695 1.00 0.00 C ATOM 490 CG1 VAL A 34 4.766 3.006 -4.526 1.00 0.00 C ATOM 491 CG2 VAL A 34 4.909 2.062 -2.210 1.00 0.00 C ATOM 0 H VAL A 34 5.330 -0.602 -2.899 1.00 0.00 H new ATOM 0 HA VAL A 34 3.092 0.881 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 34 6.083 1.462 -3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.435 3.811 -4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.925 2.782 -5.581 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.732 3.315 -4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.575 2.880 -1.936 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.879 2.345 -1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.169 1.174 -1.634 1.00 0.00 H new ATOM 501 N LEU A 35 3.156 0.650 -6.331 1.00 0.00 N ATOM 502 CA LEU A 35 3.140 0.477 -7.780 1.00 0.00 C ATOM 503 C LEU A 35 3.329 1.814 -8.490 1.00 0.00 C ATOM 504 O LEU A 35 4.238 1.972 -9.305 1.00 0.00 O ATOM 505 CB LEU A 35 1.824 -0.167 -8.221 1.00 0.00 C ATOM 506 CG LEU A 35 1.353 -1.364 -7.396 1.00 0.00 C ATOM 507 CD1 LEU A 35 -0.148 -1.560 -7.548 1.00 0.00 C ATOM 508 CD2 LEU A 35 2.101 -2.624 -7.807 1.00 0.00 C ATOM 0 H LEU A 35 2.277 0.985 -5.937 1.00 0.00 H new ATOM 0 HA LEU A 35 3.967 -0.178 -8.053 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.044 0.594 -8.197 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.928 -0.485 -9.258 1.00 0.00 H new ATOM 0 HG LEU A 35 1.569 -1.164 -6.346 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.465 -2.417 -6.953 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.668 -0.666 -7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.387 -1.737 -8.596 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.752 -3.466 -7.209 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.918 -2.828 -8.862 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.170 -2.482 -7.645 1.00 0.00 H new ATOM 520 N ASP A 36 2.466 2.773 -8.173 1.00 0.00 N ATOM 521 CA ASP A 36 2.539 4.098 -8.779 1.00 0.00 C ATOM 522 C ASP A 36 2.988 5.138 -7.757 1.00 0.00 C ATOM 523 O ASP A 36 2.519 5.149 -6.618 1.00 0.00 O ATOM 524 CB ASP A 36 1.181 4.491 -9.362 1.00 0.00 C ATOM 525 CG ASP A 36 1.310 5.424 -10.551 1.00 0.00 C ATOM 526 OD1 ASP A 36 2.382 5.424 -11.192 1.00 0.00 O ATOM 527 OD2 ASP A 36 0.339 6.153 -10.840 1.00 0.00 O ATOM 0 H ASP A 36 1.708 2.658 -7.500 1.00 0.00 H new ATOM 0 HA ASP A 36 3.274 4.063 -9.583 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.645 3.592 -9.666 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.582 4.973 -8.589 1.00 0.00 H new ATOM 532 N THR A 37 3.901 6.011 -8.171 1.00 0.00 N ATOM 533 CA THR A 37 4.416 7.053 -7.292 1.00 0.00 C ATOM 534 C THR A 37 4.348 8.421 -7.962 1.00 0.00 C ATOM 535 O THR A 37 5.225 9.262 -7.766 1.00 0.00 O ATOM 536 CB THR A 37 5.871 6.769 -6.875 1.00 0.00 C ATOM 537 OG1 THR A 37 6.694 6.625 -8.038 1.00 0.00 O ATOM 538 CG2 THR A 37 5.956 5.508 -6.028 1.00 0.00 C ATOM 0 H THR A 37 4.299 6.017 -9.110 1.00 0.00 H new ATOM 0 HA THR A 37 3.786 7.056 -6.403 1.00 0.00 H new ATOM 0 HB THR A 37 6.226 7.611 -6.280 1.00 0.00 H new ATOM 0 HG1 THR A 37 7.618 6.446 -7.765 1.00 0.00 H new ATOM 0 HG21 THR A 37 6.993 5.328 -5.746 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.352 5.632 -5.129 1.00 0.00 H new ATOM 0 HG23 THR A 37 5.584 4.659 -6.601 1.00 0.00 H new ATOM 546 N SER A 38 3.302 8.635 -8.754 1.00 0.00 N ATOM 547 CA SER A 38 3.123 9.901 -9.456 1.00 0.00 C ATOM 548 C SER A 38 2.360 10.899 -8.590 1.00 0.00 C ATOM 549 O SER A 38 1.431 11.560 -9.056 1.00 0.00 O ATOM 550 CB SER A 38 2.376 9.676 -10.773 1.00 0.00 C ATOM 551 OG SER A 38 3.209 9.044 -11.729 1.00 0.00 O ATOM 0 H SER A 38 2.567 7.949 -8.926 1.00 0.00 H new ATOM 0 HA SER A 38 4.109 10.312 -9.671 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.493 9.063 -10.594 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.027 10.631 -11.165 1.00 0.00 H new ATOM 0 HG SER A 38 2.709 8.910 -12.561 1.00 0.00 H new ATOM 557 N HIS A 39 2.759 11.003 -7.326 1.00 0.00 N ATOM 558 CA HIS A 39 2.114 11.921 -6.394 1.00 0.00 C ATOM 559 C HIS A 39 2.855 11.950 -5.060 1.00 0.00 C ATOM 560 O HIS A 39 2.971 10.929 -4.383 1.00 0.00 O ATOM 561 CB HIS A 39 0.657 11.516 -6.173 1.00 0.00 C ATOM 562 CG HIS A 39 -0.155 12.560 -5.471 1.00 0.00 C ATOM 563 ND1 HIS A 39 0.067 13.224 -4.312 1.00 0.00 N flip ATOM 564 CD2 HIS A 39 -1.357 13.032 -5.956 1.00 0.00 C flip ATOM 565 CE1 HIS A 39 -0.992 14.076 -4.121 1.00 0.00 C flip ATOM 566 NE2 HIS A 39 -1.837 13.941 -5.127 1.00 0.00 N flip ATOM 0 H HIS A 39 3.525 10.463 -6.924 1.00 0.00 H new ATOM 0 HA HIS A 39 2.143 12.921 -6.828 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.199 11.299 -7.138 1.00 0.00 H new ATOM 0 HB3 HIS A 39 0.629 10.594 -5.592 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.831 12.709 -6.871 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.114 14.748 -3.284 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.712 14.452 -5.244 1.00 0.00 H new ATOM 575 N GLU A 40 3.354 13.125 -4.691 1.00 0.00 N ATOM 576 CA GLU A 40 4.085 13.285 -3.440 1.00 0.00 C ATOM 577 C GLU A 40 3.135 13.245 -2.246 1.00 0.00 C ATOM 578 O GLU A 40 2.850 14.272 -1.631 1.00 0.00 O ATOM 579 CB GLU A 40 4.863 14.602 -3.442 1.00 0.00 C ATOM 580 CG GLU A 40 4.158 15.724 -4.186 1.00 0.00 C ATOM 581 CD GLU A 40 4.635 17.098 -3.757 1.00 0.00 C ATOM 582 OE1 GLU A 40 4.354 17.491 -2.605 1.00 0.00 O ATOM 583 OE2 GLU A 40 5.289 17.781 -4.573 1.00 0.00 O ATOM 0 H GLU A 40 3.265 13.980 -5.240 1.00 0.00 H new ATOM 0 HA GLU A 40 4.788 12.457 -3.352 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.037 14.913 -2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.841 14.436 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.322 15.604 -5.257 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.084 15.648 -4.018 1.00 0.00 H new ATOM 590 N GLY A 41 2.646 12.051 -1.925 1.00 0.00 N ATOM 591 CA GLY A 41 1.733 11.899 -0.808 1.00 0.00 C ATOM 592 C GLY A 41 0.930 10.616 -0.886 1.00 0.00 C ATOM 593 O GLY A 41 0.991 9.781 0.017 1.00 0.00 O ATOM 0 H GLY A 41 2.866 11.186 -2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.298 11.914 0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.052 12.749 -0.781 1.00 0.00 H new ATOM 597 N TRP A 42 0.174 10.458 -1.967 1.00 0.00 N ATOM 598 CA TRP A 42 -0.647 9.268 -2.158 1.00 0.00 C ATOM 599 C TRP A 42 -0.058 8.369 -3.240 1.00 0.00 C ATOM 600 O TRP A 42 0.148 8.801 -4.374 1.00 0.00 O ATOM 601 CB TRP A 42 -2.077 9.663 -2.529 1.00 0.00 C ATOM 602 CG TRP A 42 -2.744 10.518 -1.495 1.00 0.00 C ATOM 603 CD1 TRP A 42 -2.701 11.880 -1.405 1.00 0.00 C ATOM 604 CD2 TRP A 42 -3.552 10.068 -0.402 1.00 0.00 C ATOM 605 NE1 TRP A 42 -3.433 12.304 -0.323 1.00 0.00 N ATOM 606 CE2 TRP A 42 -3.966 11.211 0.309 1.00 0.00 C ATOM 607 CE3 TRP A 42 -3.968 8.811 0.044 1.00 0.00 C ATOM 608 CZ2 TRP A 42 -4.774 11.132 1.440 1.00 0.00 C ATOM 609 CZ3 TRP A 42 -4.769 8.734 1.167 1.00 0.00 C ATOM 610 CH2 TRP A 42 -5.166 9.888 1.855 1.00 0.00 C ATOM 0 H TRP A 42 0.113 11.139 -2.724 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.663 8.714 -1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.064 10.198 -3.479 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.668 8.760 -2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.169 12.529 -2.085 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.559 13.275 -0.036 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.669 7.915 -0.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.081 12.021 1.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -5.095 7.767 1.521 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -5.793 9.794 2.729 1.00 0.00 H new ATOM 621 N TRP A 43 0.211 7.118 -2.883 1.00 0.00 N ATOM 622 CA TRP A 43 0.776 6.159 -3.825 1.00 0.00 C ATOM 623 C TRP A 43 -0.183 4.997 -4.059 1.00 0.00 C ATOM 624 O TRP A 43 -1.012 4.681 -3.205 1.00 0.00 O ATOM 625 CB TRP A 43 2.116 5.634 -3.307 1.00 0.00 C ATOM 626 CG TRP A 43 3.169 6.696 -3.200 1.00 0.00 C ATOM 627 CD1 TRP A 43 3.217 7.875 -3.888 1.00 0.00 C ATOM 628 CD2 TRP A 43 4.325 6.674 -2.356 1.00 0.00 C ATOM 629 NE1 TRP A 43 4.334 8.587 -3.522 1.00 0.00 N ATOM 630 CE2 TRP A 43 5.029 7.873 -2.584 1.00 0.00 C ATOM 631 CE3 TRP A 43 4.833 5.760 -1.429 1.00 0.00 C ATOM 632 CZ2 TRP A 43 6.214 8.177 -1.918 1.00 0.00 C ATOM 633 CZ3 TRP A 43 6.009 6.064 -0.770 1.00 0.00 C ATOM 634 CH2 TRP A 43 6.688 7.264 -1.016 1.00 0.00 C ATOM 0 H TRP A 43 0.047 6.744 -1.948 1.00 0.00 H new ATOM 0 HA TRP A 43 0.936 6.670 -4.774 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.966 5.181 -2.327 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.471 4.846 -3.972 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.485 8.200 -4.613 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.602 9.500 -3.890 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.316 4.833 -1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.740 9.101 -2.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.412 5.364 -0.053 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.604 7.473 -0.483 1.00 0.00 H new ATOM 645 N LEU A 44 -0.065 4.364 -5.221 1.00 0.00 N ATOM 646 CA LEU A 44 -0.921 3.235 -5.568 1.00 0.00 C ATOM 647 C LEU A 44 -0.234 1.911 -5.250 1.00 0.00 C ATOM 648 O LEU A 44 0.596 1.430 -6.022 1.00 0.00 O ATOM 649 CB LEU A 44 -1.292 3.287 -7.051 1.00 0.00 C ATOM 650 CG LEU A 44 -2.202 2.167 -7.555 1.00 0.00 C ATOM 651 CD1 LEU A 44 -3.602 2.318 -6.980 1.00 0.00 C ATOM 652 CD2 LEU A 44 -2.247 2.161 -9.076 1.00 0.00 C ATOM 0 H LEU A 44 0.615 4.613 -5.939 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.830 3.304 -4.970 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.780 4.241 -7.250 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.372 3.271 -7.636 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.794 1.214 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.236 1.512 -7.350 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.555 2.273 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.019 3.277 -7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.899 1.357 -9.418 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.631 3.117 -9.432 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.242 2.005 -9.469 1.00 0.00 H new ATOM 664 N ALA A 45 -0.585 1.326 -4.110 1.00 0.00 N ATOM 665 CA ALA A 45 -0.005 0.056 -3.692 1.00 0.00 C ATOM 666 C ALA A 45 -1.068 -1.036 -3.620 1.00 0.00 C ATOM 667 O ALA A 45 -2.265 -0.749 -3.599 1.00 0.00 O ATOM 668 CB ALA A 45 0.688 0.210 -2.347 1.00 0.00 C ATOM 0 H ALA A 45 -1.269 1.712 -3.459 1.00 0.00 H new ATOM 0 HA ALA A 45 0.733 -0.241 -4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.117 -0.746 -2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.481 0.953 -2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.036 0.533 -1.599 1.00 0.00 H new ATOM 674 N ARG A 46 -0.622 -2.287 -3.583 1.00 0.00 N ATOM 675 CA ARG A 46 -1.535 -3.421 -3.516 1.00 0.00 C ATOM 676 C ARG A 46 -1.269 -4.260 -2.269 1.00 0.00 C ATOM 677 O ARG A 46 -0.164 -4.250 -1.725 1.00 0.00 O ATOM 678 CB ARG A 46 -1.397 -4.290 -4.767 1.00 0.00 C ATOM 679 CG ARG A 46 -0.060 -5.008 -4.865 1.00 0.00 C ATOM 680 CD ARG A 46 0.078 -5.750 -6.185 1.00 0.00 C ATOM 681 NE ARG A 46 1.327 -6.503 -6.262 1.00 0.00 N ATOM 682 CZ ARG A 46 1.646 -7.296 -7.278 1.00 0.00 C ATOM 683 NH1 ARG A 46 0.812 -7.439 -8.299 1.00 0.00 N ATOM 684 NH2 ARG A 46 2.802 -7.948 -7.276 1.00 0.00 N ATOM 0 H ARG A 46 0.366 -2.541 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.552 -3.033 -3.462 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.198 -5.029 -4.776 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.530 -3.665 -5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.750 -4.286 -4.766 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.038 -5.712 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.764 -6.431 -6.308 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.033 -5.037 -7.008 1.00 0.00 H new ATOM 0 HE ARG A 46 1.991 -6.415 -5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.077 -6.939 -8.305 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.060 -8.049 -9.078 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.447 -7.840 -6.493 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.045 -8.557 -8.057 1.00 0.00 H new ATOM 698 N HIS A 47 -2.290 -4.985 -1.820 1.00 0.00 N ATOM 699 CA HIS A 47 -2.166 -5.829 -0.638 1.00 0.00 C ATOM 700 C HIS A 47 -1.289 -7.044 -0.926 1.00 0.00 C ATOM 701 O HIS A 47 -1.547 -7.801 -1.863 1.00 0.00 O ATOM 702 CB HIS A 47 -3.547 -6.284 -0.163 1.00 0.00 C ATOM 703 CG HIS A 47 -4.189 -5.339 0.805 1.00 0.00 C ATOM 704 ND1 HIS A 47 -5.229 -4.487 0.652 1.00 0.00 N flip ATOM 705 CD2 HIS A 47 -3.764 -5.193 2.109 1.00 0.00 C flip ATOM 706 CE1 HIS A 47 -5.414 -3.849 1.854 1.00 0.00 C flip ATOM 707 NE2 HIS A 47 -4.517 -4.294 2.717 1.00 0.00 N flip ATOM 0 H HIS A 47 -3.211 -5.004 -2.257 1.00 0.00 H new ATOM 0 HA HIS A 47 -1.694 -5.241 0.149 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -4.199 -6.403 -1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -3.456 -7.264 0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -2.944 -5.730 2.562 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -6.169 -3.105 2.060 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -4.422 -3.994 3.687 1.00 0.00 H new ATOM 716 N LEU A 48 -0.251 -7.223 -0.117 1.00 0.00 N ATOM 717 CA LEU A 48 0.666 -8.346 -0.286 1.00 0.00 C ATOM 718 C LEU A 48 0.324 -9.477 0.678 1.00 0.00 C ATOM 719 O LEU A 48 0.364 -10.651 0.311 1.00 0.00 O ATOM 720 CB LEU A 48 2.109 -7.889 -0.064 1.00 0.00 C ATOM 721 CG LEU A 48 2.543 -6.639 -0.831 1.00 0.00 C ATOM 722 CD1 LEU A 48 3.894 -6.150 -0.332 1.00 0.00 C ATOM 723 CD2 LEU A 48 2.594 -6.922 -2.325 1.00 0.00 C ATOM 0 H LEU A 48 -0.023 -6.606 0.662 1.00 0.00 H new ATOM 0 HA LEU A 48 0.562 -8.718 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.251 -7.705 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.774 -8.708 -0.337 1.00 0.00 H new ATOM 0 HG LEU A 48 1.808 -5.854 -0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.187 -5.260 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.824 -5.908 0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.640 -6.931 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.905 -6.022 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.308 -7.722 -2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.606 -7.225 -2.672 1.00 0.00 H new ATOM 735 N GLU A 49 -0.013 -9.115 1.912 1.00 0.00 N ATOM 736 CA GLU A 49 -0.362 -10.101 2.928 1.00 0.00 C ATOM 737 C GLU A 49 -1.441 -11.051 2.416 1.00 0.00 C ATOM 738 O GLU A 49 -2.350 -10.645 1.692 1.00 0.00 O ATOM 739 CB GLU A 49 -0.845 -9.404 4.202 1.00 0.00 C ATOM 740 CG GLU A 49 0.282 -8.837 5.050 1.00 0.00 C ATOM 741 CD GLU A 49 0.874 -9.865 5.994 1.00 0.00 C ATOM 742 OE1 GLU A 49 0.993 -11.041 5.592 1.00 0.00 O ATOM 743 OE2 GLU A 49 1.219 -9.493 7.136 1.00 0.00 O ATOM 0 H GLU A 49 -0.052 -8.147 2.232 1.00 0.00 H new ATOM 0 HA GLU A 49 0.532 -10.682 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.525 -8.597 3.929 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.417 -10.114 4.800 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.066 -8.454 4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.092 -7.992 5.627 1.00 0.00 H new ATOM 882 N LEU A 59 -8.033 -4.589 -3.148 1.00 0.00 N ATOM 883 CA LEU A 59 -6.694 -5.090 -2.858 1.00 0.00 C ATOM 884 C LEU A 59 -5.658 -3.977 -2.976 1.00 0.00 C ATOM 885 O LEU A 59 -4.659 -3.968 -2.257 1.00 0.00 O ATOM 886 CB LEU A 59 -6.340 -6.235 -3.809 1.00 0.00 C ATOM 887 CG LEU A 59 -6.569 -5.967 -5.297 1.00 0.00 C ATOM 888 CD1 LEU A 59 -5.327 -5.356 -5.927 1.00 0.00 C ATOM 889 CD2 LEU A 59 -6.959 -7.250 -6.017 1.00 0.00 C ATOM 0 HA LEU A 59 -6.686 -5.461 -1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.290 -6.490 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.923 -7.111 -3.524 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.389 -5.255 -5.396 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.509 -5.172 -6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.093 -4.414 -5.430 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.488 -6.043 -5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.118 -7.040 -7.075 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.161 -7.985 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.878 -7.646 -5.584 1.00 0.00 H new ATOM 901 N GLN A 60 -5.905 -3.040 -3.886 1.00 0.00 N ATOM 902 CA GLN A 60 -4.994 -1.921 -4.096 1.00 0.00 C ATOM 903 C GLN A 60 -5.744 -0.594 -4.059 1.00 0.00 C ATOM 904 O GLN A 60 -6.974 -0.564 -4.061 1.00 0.00 O ATOM 905 CB GLN A 60 -4.267 -2.072 -5.434 1.00 0.00 C ATOM 906 CG GLN A 60 -5.187 -1.981 -6.640 1.00 0.00 C ATOM 907 CD GLN A 60 -5.351 -0.561 -7.144 1.00 0.00 C ATOM 908 OE1 GLN A 60 -6.015 0.262 -6.512 1.00 0.00 O ATOM 909 NE2 GLN A 60 -4.745 -0.264 -8.287 1.00 0.00 N ATOM 0 H GLN A 60 -6.728 -3.034 -4.489 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.261 -1.926 -3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.502 -1.299 -5.512 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.752 -3.033 -5.452 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.791 -2.603 -7.442 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.165 -2.384 -6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.205 -0.976 -8.778 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.819 0.677 -8.674 1.00 0.00 H new ATOM 918 N GLY A 61 -4.994 0.504 -4.024 1.00 0.00 N ATOM 919 CA GLY A 61 -5.606 1.819 -3.986 1.00 0.00 C ATOM 920 C GLY A 61 -4.628 2.902 -3.574 1.00 0.00 C ATOM 921 O GLY A 61 -3.429 2.649 -3.445 1.00 0.00 O ATOM 0 H GLY A 61 -3.974 0.506 -4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.012 2.056 -4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.444 1.806 -3.289 1.00 0.00 H new ATOM 925 N TYR A 62 -5.138 4.110 -3.366 1.00 0.00 N ATOM 926 CA TYR A 62 -4.301 5.236 -2.970 1.00 0.00 C ATOM 927 C TYR A 62 -4.039 5.217 -1.467 1.00 0.00 C ATOM 928 O TYR A 62 -4.971 5.259 -0.663 1.00 0.00 O ATOM 929 CB TYR A 62 -4.964 6.556 -3.367 1.00 0.00 C ATOM 930 CG TYR A 62 -5.016 6.782 -4.861 1.00 0.00 C ATOM 931 CD1 TYR A 62 -3.861 6.743 -5.631 1.00 0.00 C ATOM 932 CD2 TYR A 62 -6.223 7.034 -5.503 1.00 0.00 C ATOM 933 CE1 TYR A 62 -3.904 6.949 -6.996 1.00 0.00 C ATOM 934 CE2 TYR A 62 -6.276 7.241 -6.868 1.00 0.00 C ATOM 935 CZ TYR A 62 -5.114 7.198 -7.610 1.00 0.00 C ATOM 936 OH TYR A 62 -5.162 7.403 -8.970 1.00 0.00 O ATOM 0 H TYR A 62 -6.128 4.335 -3.465 1.00 0.00 H new ATOM 0 HA TYR A 62 -3.346 5.147 -3.488 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.979 6.577 -2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.422 7.379 -2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.912 6.548 -5.154 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.135 7.069 -4.925 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.996 6.915 -7.579 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.222 7.435 -7.351 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.089 7.564 -9.244 1.00 0.00 H new ATOM 946 N ILE A 63 -2.765 5.155 -1.096 1.00 0.00 N ATOM 947 CA ILE A 63 -2.379 5.132 0.309 1.00 0.00 C ATOM 948 C ILE A 63 -1.315 6.185 0.604 1.00 0.00 C ATOM 949 O ILE A 63 -0.438 6.463 -0.214 1.00 0.00 O ATOM 950 CB ILE A 63 -1.845 3.749 0.724 1.00 0.00 C ATOM 951 CG1 ILE A 63 -0.598 3.394 -0.088 1.00 0.00 C ATOM 952 CG2 ILE A 63 -2.921 2.689 0.542 1.00 0.00 C ATOM 953 CD1 ILE A 63 0.201 2.251 0.498 1.00 0.00 C ATOM 0 H ILE A 63 -1.982 5.120 -1.749 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.277 5.354 0.886 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.571 3.784 1.778 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.898 3.134 -1.103 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.041 4.274 -0.160 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.528 1.717 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.784 2.936 1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.223 2.653 -0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.070 2.055 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.531 2.515 1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.422 1.358 0.544 1.00 0.00 H new ATOM 965 N PRO A 64 -1.391 6.783 1.802 1.00 0.00 N ATOM 966 CA PRO A 64 -0.442 7.813 2.234 1.00 0.00 C ATOM 967 C PRO A 64 0.949 7.245 2.497 1.00 0.00 C ATOM 968 O PRO A 64 1.106 6.287 3.254 1.00 0.00 O ATOM 969 CB PRO A 64 -1.058 8.341 3.532 1.00 0.00 C ATOM 970 CG PRO A 64 -1.889 7.215 4.043 1.00 0.00 C ATOM 971 CD PRO A 64 -2.410 6.501 2.827 1.00 0.00 C ATOM 0 HA PRO A 64 -0.297 8.579 1.472 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -0.288 8.622 4.250 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.663 9.229 3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -1.297 6.544 4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -2.708 7.583 4.660 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -2.516 5.431 3.004 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.391 6.874 2.532 1.00 0.00 H new ATOM 979 N SER A 65 1.956 7.843 1.868 1.00 0.00 N ATOM 980 CA SER A 65 3.334 7.394 2.031 1.00 0.00 C ATOM 981 C SER A 65 3.825 7.657 3.451 1.00 0.00 C ATOM 982 O SER A 65 4.407 6.781 4.091 1.00 0.00 O ATOM 983 CB SER A 65 4.245 8.099 1.025 1.00 0.00 C ATOM 984 OG SER A 65 4.119 9.507 1.123 1.00 0.00 O ATOM 0 H SER A 65 1.843 8.640 1.241 1.00 0.00 H new ATOM 0 HA SER A 65 3.365 6.320 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 65 5.281 7.810 1.203 1.00 0.00 H new ATOM 0 HB3 SER A 65 3.994 7.778 0.014 1.00 0.00 H new ATOM 0 HG SER A 65 4.712 9.935 0.471 1.00 0.00 H new ATOM 990 N ASN A 66 3.588 8.871 3.938 1.00 0.00 N ATOM 991 CA ASN A 66 4.006 9.251 5.282 1.00 0.00 C ATOM 992 C ASN A 66 3.632 8.172 6.294 1.00 0.00 C ATOM 993 O ASN A 66 4.376 7.905 7.237 1.00 0.00 O ATOM 994 CB ASN A 66 3.368 10.583 5.680 1.00 0.00 C ATOM 995 CG ASN A 66 3.900 11.107 7.000 1.00 0.00 C ATOM 996 OD1 ASN A 66 5.069 11.478 7.108 1.00 0.00 O ATOM 997 ND2 ASN A 66 3.041 11.141 8.012 1.00 0.00 N ATOM 0 H ASN A 66 3.109 9.608 3.421 1.00 0.00 H new ATOM 0 HA ASN A 66 5.090 9.362 5.280 1.00 0.00 H new ATOM 0 HB2 ASN A 66 3.554 11.320 4.898 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.287 10.459 5.751 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.341 11.485 8.924 1.00 0.00 H new ATOM 0 HD22 ASN A 66 2.081 10.823 7.877 1.00 0.00 H new ATOM 1004 N TYR A 67 2.473 7.555 6.091 1.00 0.00 N ATOM 1005 CA TYR A 67 1.998 6.507 6.986 1.00 0.00 C ATOM 1006 C TYR A 67 2.919 5.292 6.940 1.00 0.00 C ATOM 1007 O TYR A 67 3.109 4.604 7.943 1.00 0.00 O ATOM 1008 CB TYR A 67 0.573 6.095 6.612 1.00 0.00 C ATOM 1009 CG TYR A 67 -0.492 6.984 7.213 1.00 0.00 C ATOM 1010 CD1 TYR A 67 -0.570 8.330 6.880 1.00 0.00 C ATOM 1011 CD2 TYR A 67 -1.420 6.477 8.115 1.00 0.00 C ATOM 1012 CE1 TYR A 67 -1.541 9.147 7.427 1.00 0.00 C ATOM 1013 CE2 TYR A 67 -2.395 7.286 8.666 1.00 0.00 C ATOM 1014 CZ TYR A 67 -2.452 8.620 8.319 1.00 0.00 C ATOM 1015 OH TYR A 67 -3.421 9.428 8.867 1.00 0.00 O ATOM 0 H TYR A 67 1.845 7.763 5.314 1.00 0.00 H new ATOM 0 HA TYR A 67 2.000 6.903 8.001 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.474 6.106 5.527 1.00 0.00 H new ATOM 0 HB3 TYR A 67 0.403 5.069 6.937 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.141 8.746 6.181 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -1.378 5.433 8.390 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.586 10.192 7.158 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -3.109 6.876 9.365 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.982 8.901 9.474 1.00 0.00 H new ATOM 1025 N VAL A 68 3.491 5.035 5.768 1.00 0.00 N ATOM 1026 CA VAL A 68 4.394 3.905 5.589 1.00 0.00 C ATOM 1027 C VAL A 68 5.831 4.376 5.393 1.00 0.00 C ATOM 1028 O VAL A 68 6.110 5.574 5.409 1.00 0.00 O ATOM 1029 CB VAL A 68 3.980 3.041 4.383 1.00 0.00 C ATOM 1030 CG1 VAL A 68 2.571 2.500 4.572 1.00 0.00 C ATOM 1031 CG2 VAL A 68 4.084 3.841 3.094 1.00 0.00 C ATOM 0 H VAL A 68 3.345 5.595 4.928 1.00 0.00 H new ATOM 0 HA VAL A 68 4.332 3.303 6.496 1.00 0.00 H new ATOM 0 HB VAL A 68 4.662 2.194 4.314 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.296 1.892 3.710 1.00 0.00 H new ATOM 0 HG12 VAL A 68 2.534 1.889 5.474 1.00 0.00 H new ATOM 0 HG13 VAL A 68 1.872 3.331 4.668 1.00 0.00 H new ATOM 0 HG21 VAL A 68 3.788 3.215 2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 68 3.426 4.708 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.113 4.174 2.954 1.00 0.00 H new ATOM 1041 N ALA A 69 6.740 3.424 5.209 1.00 0.00 N ATOM 1042 CA ALA A 69 8.148 3.741 5.007 1.00 0.00 C ATOM 1043 C ALA A 69 8.840 2.665 4.177 1.00 0.00 C ATOM 1044 O ALA A 69 8.203 1.719 3.717 1.00 0.00 O ATOM 1045 CB ALA A 69 8.848 3.908 6.348 1.00 0.00 C ATOM 0 H ALA A 69 6.526 2.427 5.196 1.00 0.00 H new ATOM 0 HA ALA A 69 8.209 4.681 4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 69 9.899 4.145 6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 69 8.377 4.717 6.906 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.770 2.982 6.917 1.00 0.00 H new ATOM 1051 N GLU A 70 10.147 2.817 3.990 1.00 0.00 N ATOM 1052 CA GLU A 70 10.924 1.858 3.214 1.00 0.00 C ATOM 1053 C GLU A 70 11.429 0.723 4.100 1.00 0.00 C ATOM 1054 O GLU A 70 12.376 0.894 4.868 1.00 0.00 O ATOM 1055 CB GLU A 70 12.106 2.555 2.537 1.00 0.00 C ATOM 1056 CG GLU A 70 11.760 3.171 1.192 1.00 0.00 C ATOM 1057 CD GLU A 70 12.986 3.439 0.340 1.00 0.00 C ATOM 1058 OE1 GLU A 70 13.562 4.540 0.460 1.00 0.00 O ATOM 1059 OE2 GLU A 70 13.368 2.548 -0.447 1.00 0.00 O ATOM 0 H GLU A 70 10.690 3.595 4.365 1.00 0.00 H new ATOM 0 HA GLU A 70 10.273 1.436 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 70 12.484 3.335 3.198 1.00 0.00 H new ATOM 0 HB3 GLU A 70 12.912 1.834 2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 70 11.087 2.504 0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.222 4.105 1.352 1.00 0.00 H new ATOM 1066 N ASP A 71 10.789 -0.436 3.988 1.00 0.00 N ATOM 1067 CA ASP A 71 11.172 -1.601 4.778 1.00 0.00 C ATOM 1068 C ASP A 71 12.154 -2.479 4.009 1.00 0.00 C ATOM 1069 O ASP A 71 11.819 -3.034 2.963 1.00 0.00 O ATOM 1070 CB ASP A 71 9.934 -2.413 5.161 1.00 0.00 C ATOM 1071 CG ASP A 71 10.110 -3.152 6.473 1.00 0.00 C ATOM 1072 OD1 ASP A 71 10.185 -2.483 7.525 1.00 0.00 O ATOM 1073 OD2 ASP A 71 10.174 -4.399 6.448 1.00 0.00 O ATOM 0 H ASP A 71 10.003 -0.594 3.358 1.00 0.00 H new ATOM 0 HA ASP A 71 11.661 -1.249 5.686 1.00 0.00 H new ATOM 0 HB2 ASP A 71 9.075 -1.747 5.235 1.00 0.00 H new ATOM 0 HB3 ASP A 71 9.714 -3.130 4.370 1.00 0.00 H new