USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot 55:sc= 1.23 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.0286 K(o=1.2,f=-1.2!) USER MOD Single : A 7 ASN : amide:sc= -0.0262 K(o=-0.026,f=-1.6!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0413 F(o=-1.4,f=-0.041) USER MOD Single : A 18 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.15) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0409) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 27 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.49) USER MOD Single : A 30 GLN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.578 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 150:sc= -1.16 (180deg=-2.28!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.278 1.782 -2.169 1.00 0.00 N ATOM 76 CA ARG A 5 -8.391 1.904 -1.189 1.00 0.00 C ATOM 77 C ARG A 5 -7.870 2.513 0.123 1.00 0.00 C ATOM 78 O ARG A 5 -8.438 3.476 0.648 1.00 0.00 O ATOM 79 CB ARG A 5 -9.062 0.532 -0.874 1.00 0.00 C ATOM 80 CG ARG A 5 -9.696 -0.191 -2.080 1.00 0.00 C ATOM 81 CD ARG A 5 -10.495 -1.442 -1.648 1.00 0.00 C ATOM 82 NE ARG A 5 -11.047 -2.213 -2.782 1.00 0.00 N ATOM 83 CZ ARG A 5 -12.360 -2.384 -3.043 1.00 0.00 C ATOM 84 NH1 ARG A 5 -13.289 -1.725 -2.351 1.00 0.00 N ATOM 85 NH2 ARG A 5 -12.737 -3.200 -4.006 1.00 0.00 N ATOM 0 HA ARG A 5 -9.142 2.551 -1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.314 -0.125 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.834 0.689 -0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.356 0.496 -2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.913 -0.484 -2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.847 -2.091 -1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.313 -1.133 -0.997 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.382 -2.651 -3.419 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.012 -1.080 -1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.277 -1.866 -2.561 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.037 -3.701 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.729 -3.331 -4.205 1.00 0.00 H new ATOM 99 N LEU A 6 -6.748 1.941 0.602 1.00 0.00 N ATOM 100 CA LEU A 6 -6.062 2.381 1.828 1.00 0.00 C ATOM 101 C LEU A 6 -5.547 3.826 1.646 1.00 0.00 C ATOM 102 O LEU A 6 -5.650 4.648 2.556 1.00 0.00 O ATOM 103 CB LEU A 6 -4.905 1.378 2.166 1.00 0.00 C ATOM 104 CG LEU A 6 -4.148 1.520 3.542 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.086 2.648 3.540 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.144 1.678 4.712 1.00 0.00 C ATOM 0 H LEU A 6 -6.290 1.154 0.143 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.755 2.385 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.319 0.371 2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.162 1.453 1.372 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.597 0.591 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.602 2.693 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.339 2.443 2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.569 3.602 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.594 1.774 5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.751 2.570 4.555 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.791 0.802 4.760 1.00 0.00 H new ATOM 118 N ASN A 7 -5.024 4.116 0.451 1.00 0.00 N ATOM 119 CA ASN A 7 -4.454 5.436 0.118 1.00 0.00 C ATOM 120 C ASN A 7 -5.520 6.560 0.190 1.00 0.00 C ATOM 121 O ASN A 7 -5.313 7.575 0.881 1.00 0.00 O ATOM 122 CB ASN A 7 -3.774 5.367 -1.280 1.00 0.00 C ATOM 123 CG ASN A 7 -2.500 4.510 -1.295 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.323 3.603 -0.480 1.00 0.00 O ATOM 125 ND2 ASN A 7 -1.605 4.777 -2.237 1.00 0.00 N ATOM 0 H ASN A 7 -4.981 3.446 -0.317 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.698 5.690 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.484 4.963 -2.002 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.528 6.377 -1.607 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.749 4.226 -2.298 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.773 5.533 -2.901 1.00 0.00 H new ATOM 132 N GLU A 8 -6.679 6.349 -0.473 1.00 0.00 N ATOM 133 CA GLU A 8 -7.742 7.379 -0.578 1.00 0.00 C ATOM 134 C GLU A 8 -8.380 7.653 0.776 1.00 0.00 C ATOM 135 O GLU A 8 -8.690 8.806 1.107 1.00 0.00 O ATOM 136 CB GLU A 8 -8.849 6.981 -1.578 1.00 0.00 C ATOM 137 CG GLU A 8 -8.340 6.496 -2.930 1.00 0.00 C ATOM 138 CD GLU A 8 -9.398 6.556 -4.051 1.00 0.00 C ATOM 139 OE1 GLU A 8 -10.461 5.894 -3.930 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.177 7.245 -5.077 1.00 0.00 O ATOM 0 H GLU A 8 -6.904 5.473 -0.945 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.251 8.281 -0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.458 6.195 -1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.502 7.839 -1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.480 7.099 -3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.989 5.469 -2.829 1.00 0.00 H new ATOM 147 N VAL A 9 -8.586 6.586 1.568 1.00 0.00 N ATOM 148 CA VAL A 9 -9.157 6.741 2.898 1.00 0.00 C ATOM 149 C VAL A 9 -8.151 7.501 3.805 1.00 0.00 C ATOM 150 O VAL A 9 -8.542 8.354 4.577 1.00 0.00 O ATOM 151 CB VAL A 9 -9.642 5.387 3.545 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.698 4.683 2.655 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.468 4.439 3.890 1.00 0.00 C ATOM 0 H VAL A 9 -8.366 5.625 1.307 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.067 7.332 2.798 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.120 5.645 4.490 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.012 3.753 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.562 5.336 2.530 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.264 4.464 1.679 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.858 3.522 4.332 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.917 4.197 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.801 4.929 4.600 1.00 0.00 H new ATOM 163 N ILE A 10 -6.835 7.254 3.640 1.00 0.00 N ATOM 164 CA ILE A 10 -5.787 8.021 4.381 1.00 0.00 C ATOM 165 C ILE A 10 -5.517 9.413 3.708 1.00 0.00 C ATOM 166 O ILE A 10 -4.632 10.158 4.115 1.00 0.00 O ATOM 167 CB ILE A 10 -4.479 7.140 4.601 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.860 5.793 5.302 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.380 7.858 5.439 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.527 5.954 6.660 1.00 0.00 C ATOM 0 H ILE A 10 -6.466 6.541 3.011 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.159 8.249 5.380 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.060 6.960 3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.528 5.234 4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.958 5.194 5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.518 7.200 5.549 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.075 8.773 4.931 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.776 8.104 6.424 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.756 4.971 7.072 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.854 6.483 7.335 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.449 6.524 6.547 1.00 0.00 H new ATOM 182 N GLU A 11 -6.299 9.768 2.671 1.00 0.00 N ATOM 183 CA GLU A 11 -6.359 11.168 2.171 1.00 0.00 C ATOM 184 C GLU A 11 -7.385 12.015 2.975 1.00 0.00 C ATOM 185 O GLU A 11 -7.010 13.015 3.599 1.00 0.00 O ATOM 186 CB GLU A 11 -6.676 11.217 0.641 1.00 0.00 C ATOM 187 CG GLU A 11 -5.551 10.668 -0.282 1.00 0.00 C ATOM 188 CD GLU A 11 -4.344 11.617 -0.476 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.741 12.060 0.533 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.971 11.901 -1.640 1.00 0.00 O ATOM 0 H GLU A 11 -6.896 9.116 2.162 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.372 11.606 2.322 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.587 10.648 0.456 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.883 12.250 0.361 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.191 9.726 0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.980 10.445 -1.259 1.00 0.00 H new ATOM 197 N LEU A 12 -8.684 11.596 2.981 1.00 0.00 N ATOM 198 CA LEU A 12 -9.795 12.415 3.586 1.00 0.00 C ATOM 199 C LEU A 12 -10.255 11.895 4.977 1.00 0.00 C ATOM 200 O LEU A 12 -10.714 12.675 5.824 1.00 0.00 O ATOM 201 CB LEU A 12 -11.027 12.591 2.604 1.00 0.00 C ATOM 202 CG LEU A 12 -11.416 11.435 1.606 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.482 11.388 0.381 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.515 10.058 2.299 1.00 0.00 C ATOM 0 H LEU A 12 -8.992 10.709 2.581 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.363 13.402 3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.904 12.796 3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.840 13.484 2.007 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.415 11.674 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.788 10.576 -0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.540 12.334 -0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.457 11.220 0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.786 9.300 1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.553 9.805 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.276 10.097 3.078 1.00 0.00 H new ATOM 216 N LEU A 13 -10.148 10.583 5.189 1.00 0.00 N ATOM 217 CA LEU A 13 -10.501 9.918 6.473 1.00 0.00 C ATOM 218 C LEU A 13 -9.289 9.885 7.428 1.00 0.00 C ATOM 219 O LEU A 13 -9.417 9.455 8.584 1.00 0.00 O ATOM 220 CB LEU A 13 -11.106 8.503 6.139 1.00 0.00 C ATOM 221 CG LEU A 13 -11.067 7.365 7.219 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.318 6.463 7.141 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.784 6.513 7.079 1.00 0.00 C ATOM 0 H LEU A 13 -9.812 9.934 4.477 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.260 10.481 7.016 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.149 8.652 5.861 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.591 8.130 5.254 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.061 7.848 8.196 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.255 5.687 7.904 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.211 7.065 7.308 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.372 6.000 6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.781 5.732 7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.756 6.057 6.089 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.909 7.149 7.210 1.00 0.00 H new ATOM 235 N GLN A 14 -8.153 10.459 6.953 1.00 0.00 N ATOM 236 CA GLN A 14 -6.861 10.525 7.675 1.00 0.00 C ATOM 237 C GLN A 14 -7.052 10.889 9.186 1.00 0.00 C ATOM 238 O GLN A 14 -6.609 10.126 10.028 1.00 0.00 O ATOM 239 CB GLN A 14 -5.890 11.545 6.972 1.00 0.00 C ATOM 240 CG GLN A 14 -4.370 11.228 7.030 1.00 0.00 C ATOM 241 CD GLN A 14 -3.805 10.878 8.403 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.759 9.587 8.723 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -3.406 11.755 9.170 1.00 0.00 N flip ATOM 0 H GLN A 14 -8.112 10.899 6.034 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.413 9.532 7.638 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.180 11.621 5.924 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.048 12.526 7.419 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.168 10.397 6.355 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.826 12.091 6.646 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.456 12.736 8.893 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.026 11.501 10.082 1.00 0.00 H new ATOM 252 N PRO A 15 -7.760 12.025 9.565 1.00 0.00 N ATOM 253 CA PRO A 15 -7.954 12.378 10.998 1.00 0.00 C ATOM 254 C PRO A 15 -8.885 11.386 11.722 1.00 0.00 C ATOM 255 O PRO A 15 -8.542 10.875 12.800 1.00 0.00 O ATOM 256 CB PRO A 15 -8.563 13.806 10.942 1.00 0.00 C ATOM 257 CG PRO A 15 -9.257 13.869 9.615 1.00 0.00 C ATOM 258 CD PRO A 15 -8.399 13.049 8.675 1.00 0.00 C ATOM 0 HA PRO A 15 -7.025 12.337 11.566 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.261 13.972 11.763 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.790 14.570 11.022 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.267 13.464 9.680 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.348 14.898 9.267 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.998 12.581 7.894 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.652 13.666 8.176 1.00 0.00 H new ATOM 266 N ALA A 16 -10.030 11.080 11.074 1.00 0.00 N ATOM 267 CA ALA A 16 -11.128 10.295 11.659 1.00 0.00 C ATOM 268 C ALA A 16 -10.647 8.931 12.182 1.00 0.00 C ATOM 269 O ALA A 16 -10.863 8.596 13.357 1.00 0.00 O ATOM 270 CB ALA A 16 -12.241 10.120 10.610 1.00 0.00 C ATOM 0 H ALA A 16 -10.216 11.378 10.116 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.519 10.838 12.519 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.057 9.539 11.039 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.613 11.099 10.307 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.842 9.598 9.740 1.00 0.00 H new ATOM 276 N TRP A 17 -9.980 8.151 11.310 1.00 0.00 N ATOM 277 CA TRP A 17 -9.484 6.801 11.669 1.00 0.00 C ATOM 278 C TRP A 17 -8.310 6.867 12.665 1.00 0.00 C ATOM 279 O TRP A 17 -8.094 5.934 13.421 1.00 0.00 O ATOM 280 CB TRP A 17 -9.067 6.030 10.396 1.00 0.00 C ATOM 281 CG TRP A 17 -8.962 4.517 10.529 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.422 3.721 11.547 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.376 3.628 9.576 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.140 2.406 11.283 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.499 2.325 10.075 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.760 3.819 8.339 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -8.016 1.214 9.383 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.282 2.727 7.650 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.416 1.434 8.168 1.00 0.00 C ATOM 0 H TRP A 17 -9.770 8.429 10.351 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.299 6.269 12.160 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.786 6.255 9.608 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -8.101 6.412 10.065 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.933 4.079 12.429 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.370 1.617 11.887 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.659 4.812 7.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.111 0.217 9.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.797 2.870 6.696 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -7.041 0.594 7.602 1.00 0.00 H new ATOM 300 N GLN A 18 -7.546 7.967 12.655 1.00 0.00 N ATOM 301 CA GLN A 18 -6.416 8.137 13.601 1.00 0.00 C ATOM 302 C GLN A 18 -6.887 8.578 14.996 1.00 0.00 C ATOM 303 O GLN A 18 -6.082 8.618 15.937 1.00 0.00 O ATOM 304 CB GLN A 18 -5.350 9.097 13.029 1.00 0.00 C ATOM 305 CG GLN A 18 -4.657 8.579 11.757 1.00 0.00 C ATOM 306 CD GLN A 18 -4.048 7.186 11.909 1.00 0.00 C ATOM 307 OE1 GLN A 18 -2.908 7.042 12.331 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.803 6.155 11.543 1.00 0.00 N ATOM 0 H GLN A 18 -7.681 8.749 12.014 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.951 7.159 13.725 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.820 10.056 12.809 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.594 9.280 13.793 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.380 8.562 10.942 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.872 9.279 11.472 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.749 6.313 11.196 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.436 5.205 11.609 1.00 0.00 H new ATOM 317 N LYS A 19 -8.185 8.915 15.130 1.00 0.00 N ATOM 318 CA LYS A 19 -8.808 9.148 16.448 1.00 0.00 C ATOM 319 C LYS A 19 -9.064 7.813 17.170 1.00 0.00 C ATOM 320 O LYS A 19 -9.104 7.776 18.405 1.00 0.00 O ATOM 321 CB LYS A 19 -10.109 9.985 16.327 1.00 0.00 C ATOM 322 CG LYS A 19 -9.919 11.341 15.610 1.00 0.00 C ATOM 323 CD LYS A 19 -8.685 12.133 16.117 1.00 0.00 C ATOM 324 CE LYS A 19 -8.480 13.454 15.356 1.00 0.00 C ATOM 325 NZ LYS A 19 -9.629 14.386 15.521 1.00 0.00 N ATOM 0 H LYS A 19 -8.822 9.032 14.342 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.110 9.730 17.049 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.855 9.402 15.788 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.507 10.166 17.326 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.816 11.167 14.539 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.814 11.947 15.750 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.804 12.344 17.180 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.793 11.515 16.013 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.569 13.937 15.710 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.337 13.242 14.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.409 15.293 15.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.477 13.973 15.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.805 14.545 16.534 1.00 0.00 H new ATOM 339 N GLU A 20 -9.235 6.725 16.391 1.00 0.00 N ATOM 340 CA GLU A 20 -9.227 5.355 16.929 1.00 0.00 C ATOM 341 C GLU A 20 -8.869 4.343 15.809 1.00 0.00 C ATOM 342 O GLU A 20 -9.762 3.836 15.113 1.00 0.00 O ATOM 343 CB GLU A 20 -10.570 4.973 17.618 1.00 0.00 C ATOM 344 CG GLU A 20 -10.520 3.628 18.380 1.00 0.00 C ATOM 345 CD GLU A 20 -9.466 3.596 19.508 1.00 0.00 C ATOM 346 OE1 GLU A 20 -8.271 3.318 19.235 1.00 0.00 O ATOM 347 OE2 GLU A 20 -9.821 3.863 20.678 1.00 0.00 O ATOM 0 H GLU A 20 -9.381 6.773 15.383 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.461 5.315 17.704 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.848 5.764 18.314 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.354 4.923 16.862 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.502 3.425 18.806 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.307 2.827 17.672 1.00 0.00 H new ATOM 354 N PRO A 21 -7.537 4.061 15.589 1.00 0.00 N ATOM 355 CA PRO A 21 -7.067 3.059 14.595 1.00 0.00 C ATOM 356 C PRO A 21 -7.112 1.603 15.128 1.00 0.00 C ATOM 357 O PRO A 21 -6.580 0.689 14.485 1.00 0.00 O ATOM 358 CB PRO A 21 -5.621 3.536 14.303 1.00 0.00 C ATOM 359 CG PRO A 21 -5.151 4.115 15.605 1.00 0.00 C ATOM 360 CD PRO A 21 -6.381 4.733 16.257 1.00 0.00 C ATOM 0 HA PRO A 21 -7.700 3.013 13.709 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -4.987 2.709 13.983 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.601 4.280 13.507 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.718 3.343 16.242 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.377 4.865 15.442 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.389 4.560 17.333 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.409 5.812 16.108 1.00 0.00 H new ATOM 368 N ASP A 22 -7.746 1.406 16.304 1.00 0.00 N ATOM 369 CA ASP A 22 -8.016 0.059 16.862 1.00 0.00 C ATOM 370 C ASP A 22 -9.031 -0.691 15.981 1.00 0.00 C ATOM 371 O ASP A 22 -8.974 -1.922 15.849 1.00 0.00 O ATOM 372 CB ASP A 22 -8.535 0.167 18.315 1.00 0.00 C ATOM 373 CG ASP A 22 -8.891 -1.189 18.966 1.00 0.00 C ATOM 374 OD1 ASP A 22 -7.969 -1.994 19.231 1.00 0.00 O ATOM 375 OD2 ASP A 22 -10.085 -1.452 19.228 1.00 0.00 O ATOM 0 H ASP A 22 -8.084 2.169 16.891 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.083 -0.504 16.873 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -7.777 0.661 18.923 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.419 0.805 18.326 1.00 0.00 H new ATOM 380 N PHE A 23 -9.967 0.079 15.391 1.00 0.00 N ATOM 381 CA PHE A 23 -10.900 -0.430 14.377 1.00 0.00 C ATOM 382 C PHE A 23 -10.138 -0.808 13.093 1.00 0.00 C ATOM 383 O PHE A 23 -9.125 -0.184 12.750 1.00 0.00 O ATOM 384 CB PHE A 23 -11.998 0.617 14.055 1.00 0.00 C ATOM 385 CG PHE A 23 -12.965 0.899 15.201 1.00 0.00 C ATOM 386 CD1 PHE A 23 -13.945 -0.032 15.542 1.00 0.00 C ATOM 387 CD2 PHE A 23 -12.900 2.084 15.931 1.00 0.00 C ATOM 388 CE1 PHE A 23 -14.828 0.215 16.580 1.00 0.00 C ATOM 389 CE2 PHE A 23 -13.783 2.331 16.966 1.00 0.00 C ATOM 390 CZ PHE A 23 -14.747 1.396 17.290 1.00 0.00 C ATOM 0 H PHE A 23 -10.094 1.068 15.606 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.384 -1.320 14.779 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.517 1.551 13.766 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.568 0.272 13.193 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -14.017 -0.957 14.990 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.149 2.820 15.685 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.580 -0.517 16.834 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.719 3.255 17.521 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.437 1.589 18.098 1.00 0.00 H new ATOM 400 N ASN A 24 -10.623 -1.855 12.413 1.00 0.00 N ATOM 401 CA ASN A 24 -10.100 -2.281 11.100 1.00 0.00 C ATOM 402 C ASN A 24 -10.604 -1.323 9.997 1.00 0.00 C ATOM 403 O ASN A 24 -11.305 -0.338 10.288 1.00 0.00 O ATOM 404 CB ASN A 24 -10.542 -3.743 10.807 1.00 0.00 C ATOM 405 CG ASN A 24 -10.051 -4.765 11.840 1.00 0.00 C ATOM 406 OD1 ASN A 24 -8.956 -4.642 12.396 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.862 -5.782 12.115 1.00 0.00 N ATOM 0 H ASN A 24 -11.390 -2.434 12.755 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.011 -2.245 11.114 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.631 -3.780 10.764 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.174 -4.032 9.823 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.585 -6.485 12.800 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.762 -5.860 11.641 1.00 0.00 H new ATOM 414 N LEU A 25 -10.250 -1.620 8.732 1.00 0.00 N ATOM 415 CA LEU A 25 -10.624 -0.779 7.577 1.00 0.00 C ATOM 416 C LEU A 25 -12.152 -0.788 7.412 1.00 0.00 C ATOM 417 O LEU A 25 -12.796 0.243 7.580 1.00 0.00 O ATOM 418 CB LEU A 25 -9.859 -1.285 6.303 1.00 0.00 C ATOM 419 CG LEU A 25 -9.893 -0.407 4.993 1.00 0.00 C ATOM 420 CD1 LEU A 25 -11.129 -0.683 4.121 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.759 1.098 5.306 1.00 0.00 C ATOM 0 H LEU A 25 -9.701 -2.443 8.482 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.331 0.259 7.735 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.814 -1.423 6.580 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.255 -2.269 6.050 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.022 -0.706 4.409 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.097 -0.050 3.234 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.135 -1.730 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.032 -0.465 4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.787 1.667 4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.582 1.411 5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.813 1.281 5.815 1.00 0.00 H new ATOM 433 N LEU A 26 -12.735 -1.981 7.206 1.00 0.00 N ATOM 434 CA LEU A 26 -14.197 -2.137 7.051 1.00 0.00 C ATOM 435 C LEU A 26 -14.955 -1.874 8.373 1.00 0.00 C ATOM 436 O LEU A 26 -16.128 -1.505 8.342 1.00 0.00 O ATOM 437 CB LEU A 26 -14.568 -3.538 6.478 1.00 0.00 C ATOM 438 CG LEU A 26 -14.370 -3.761 4.944 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.092 -2.676 4.115 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.884 -3.881 4.567 1.00 0.00 C ATOM 0 H LEU A 26 -12.216 -2.857 7.142 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.513 -1.381 6.333 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.977 -4.286 7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.614 -3.733 6.715 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.833 -4.716 4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.932 -2.863 3.053 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.160 -2.703 4.332 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.694 -1.695 4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.793 -4.035 3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.362 -2.966 4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.442 -4.727 5.094 1.00 0.00 H new ATOM 452 N GLN A 27 -14.275 -2.053 9.526 1.00 0.00 N ATOM 453 CA GLN A 27 -14.901 -1.868 10.854 1.00 0.00 C ATOM 454 C GLN A 27 -15.140 -0.383 11.171 1.00 0.00 C ATOM 455 O GLN A 27 -16.222 -0.015 11.629 1.00 0.00 O ATOM 456 CB GLN A 27 -14.072 -2.552 11.970 1.00 0.00 C ATOM 457 CG GLN A 27 -14.129 -4.096 11.937 1.00 0.00 C ATOM 458 CD GLN A 27 -15.551 -4.666 12.074 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.411 -4.077 12.732 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.802 -5.822 11.473 1.00 0.00 N ATOM 0 H GLN A 27 -13.293 -2.325 9.564 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.876 -2.354 10.819 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.033 -2.235 11.883 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.431 -2.206 12.939 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.695 -4.447 11.000 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.510 -4.491 12.743 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.070 -6.287 10.935 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.727 -6.246 11.549 1.00 0.00 H new ATOM 469 N PHE A 28 -14.142 0.480 10.912 1.00 0.00 N ATOM 470 CA PHE A 28 -14.315 1.935 11.105 1.00 0.00 C ATOM 471 C PHE A 28 -15.257 2.493 10.019 1.00 0.00 C ATOM 472 O PHE A 28 -16.033 3.428 10.262 1.00 0.00 O ATOM 473 CB PHE A 28 -12.957 2.678 11.079 1.00 0.00 C ATOM 474 CG PHE A 28 -13.076 4.141 11.507 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.149 4.475 12.859 1.00 0.00 C ATOM 476 CD2 PHE A 28 -13.174 5.171 10.569 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.316 5.786 13.257 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.335 6.483 10.971 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.411 6.789 12.316 1.00 0.00 C ATOM 0 H PHE A 28 -13.220 0.204 10.574 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.757 2.100 12.088 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.255 2.167 11.738 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.541 2.631 10.073 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.074 3.697 13.605 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -13.123 4.939 9.515 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.372 6.027 14.308 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.401 7.269 10.234 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.545 7.814 12.630 1.00 0.00 H new ATOM 489 N LEU A 29 -15.168 1.897 8.825 1.00 0.00 N ATOM 490 CA LEU A 29 -15.985 2.279 7.667 1.00 0.00 C ATOM 491 C LEU A 29 -17.481 1.972 7.901 1.00 0.00 C ATOM 492 O LEU A 29 -18.335 2.767 7.510 1.00 0.00 O ATOM 493 CB LEU A 29 -15.437 1.596 6.373 1.00 0.00 C ATOM 494 CG LEU A 29 -14.449 2.448 5.510 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.271 3.026 6.326 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.960 1.640 4.288 1.00 0.00 C ATOM 0 H LEU A 29 -14.523 1.131 8.633 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.912 3.358 7.532 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.933 0.673 6.659 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.285 1.316 5.748 1.00 0.00 H new ATOM 0 HG LEU A 29 -15.007 3.313 5.150 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.623 3.606 5.669 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.657 3.670 7.116 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.701 2.210 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.274 2.249 3.700 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.446 0.741 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.814 1.359 3.672 1.00 0.00 H new ATOM 508 N GLN A 30 -17.792 0.832 8.565 1.00 0.00 N ATOM 509 CA GLN A 30 -19.185 0.455 8.871 1.00 0.00 C ATOM 510 C GLN A 30 -19.744 1.332 9.988 1.00 0.00 C ATOM 511 O GLN A 30 -20.951 1.587 10.026 1.00 0.00 O ATOM 512 CB GLN A 30 -19.301 -1.057 9.227 1.00 0.00 C ATOM 513 CG GLN A 30 -18.792 -1.519 10.621 1.00 0.00 C ATOM 514 CD GLN A 30 -19.898 -1.758 11.663 1.00 0.00 C ATOM 515 OE1 GLN A 30 -20.435 -2.860 11.766 1.00 0.00 O ATOM 516 NE2 GLN A 30 -20.246 -0.738 12.431 1.00 0.00 N ATOM 0 H GLN A 30 -17.097 0.163 8.896 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.784 0.622 7.976 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.350 -1.340 9.144 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.758 -1.621 8.469 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.223 -2.440 10.498 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.103 -0.768 11.008 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.782 0.164 12.322 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.978 -0.854 13.132 1.00 0.00 H new ATOM 525 N LYS A 31 -18.856 1.783 10.906 1.00 0.00 N ATOM 526 CA LYS A 31 -19.231 2.752 11.951 1.00 0.00 C ATOM 527 C LYS A 31 -19.777 4.025 11.292 1.00 0.00 C ATOM 528 O LYS A 31 -20.960 4.345 11.440 1.00 0.00 O ATOM 529 CB LYS A 31 -18.019 3.088 12.871 1.00 0.00 C ATOM 530 CG LYS A 31 -17.514 1.919 13.754 1.00 0.00 C ATOM 531 CD LYS A 31 -18.549 1.444 14.799 1.00 0.00 C ATOM 532 CE LYS A 31 -18.956 2.555 15.781 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.941 2.081 16.779 1.00 0.00 N ATOM 0 H LYS A 31 -17.880 1.490 10.940 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.004 2.308 12.578 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.195 3.432 12.247 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.296 3.919 13.520 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.245 1.080 13.113 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.605 2.230 14.270 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.437 1.077 14.284 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.135 0.605 15.358 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.070 2.927 16.295 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.377 3.393 15.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -20.188 2.861 17.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.798 1.750 16.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.531 1.298 17.327 1.00 0.00 H new ATOM 547 N LEU A 32 -18.943 4.667 10.457 1.00 0.00 N ATOM 548 CA LEU A 32 -19.273 5.971 9.866 1.00 0.00 C ATOM 549 C LEU A 32 -20.408 5.850 8.836 1.00 0.00 C ATOM 550 O LEU A 32 -21.247 6.742 8.756 1.00 0.00 O ATOM 551 CB LEU A 32 -17.996 6.638 9.266 1.00 0.00 C ATOM 552 CG LEU A 32 -17.416 6.065 7.914 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.033 6.752 6.667 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.871 6.148 7.877 1.00 0.00 C ATOM 0 H LEU A 32 -18.033 4.301 10.177 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.642 6.624 10.657 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.214 7.695 9.113 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.208 6.581 10.016 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.701 5.014 7.879 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.601 6.322 5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.112 6.597 6.663 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.820 7.821 6.698 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.507 5.745 6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.560 7.189 7.971 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.456 5.569 8.702 1.00 0.00 H new ATOM 566 N ALA A 33 -20.426 4.729 8.076 1.00 0.00 N ATOM 567 CA ALA A 33 -21.392 4.508 6.977 1.00 0.00 C ATOM 568 C ALA A 33 -22.824 4.409 7.513 1.00 0.00 C ATOM 569 O ALA A 33 -23.741 5.048 6.991 1.00 0.00 O ATOM 570 CB ALA A 33 -21.039 3.242 6.178 1.00 0.00 C ATOM 0 H ALA A 33 -19.773 3.956 8.208 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.331 5.368 6.310 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.765 3.103 5.377 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.042 3.348 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.060 2.376 6.840 1.00 0.00 H new ATOM 576 N LYS A 34 -23.010 3.598 8.562 1.00 0.00 N ATOM 577 CA LYS A 34 -24.328 3.428 9.205 1.00 0.00 C ATOM 578 C LYS A 34 -24.764 4.718 9.955 1.00 0.00 C ATOM 579 O LYS A 34 -25.964 4.985 10.088 1.00 0.00 O ATOM 580 CB LYS A 34 -24.304 2.196 10.140 1.00 0.00 C ATOM 581 CG LYS A 34 -23.985 0.864 9.414 1.00 0.00 C ATOM 582 CD LYS A 34 -23.976 -0.352 10.369 1.00 0.00 C ATOM 583 CE LYS A 34 -25.369 -0.642 10.959 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.342 -1.744 11.948 1.00 0.00 N ATOM 0 H LYS A 34 -22.265 3.046 8.988 1.00 0.00 H new ATOM 0 HA LYS A 34 -25.074 3.251 8.431 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.562 2.359 10.922 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.272 2.107 10.633 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.722 0.698 8.629 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -23.013 0.945 8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.622 -1.231 9.831 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -23.271 -0.169 11.180 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.755 0.260 11.434 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -26.057 -0.897 10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.301 -1.903 12.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -24.999 -2.613 11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -24.707 -1.492 12.732 1.00 0.00 H new ATOM 598 N GLU A 35 -23.779 5.529 10.417 1.00 0.00 N ATOM 599 CA GLU A 35 -24.049 6.887 10.966 1.00 0.00 C ATOM 600 C GLU A 35 -24.455 7.862 9.832 1.00 0.00 C ATOM 601 O GLU A 35 -25.202 8.821 10.064 1.00 0.00 O ATOM 602 CB GLU A 35 -22.814 7.453 11.726 1.00 0.00 C ATOM 603 CG GLU A 35 -22.336 6.630 12.944 1.00 0.00 C ATOM 604 CD GLU A 35 -23.353 6.531 14.095 1.00 0.00 C ATOM 605 OE1 GLU A 35 -24.211 5.622 14.081 1.00 0.00 O ATOM 606 OE2 GLU A 35 -23.287 7.349 15.038 1.00 0.00 O ATOM 0 H GLU A 35 -22.793 5.269 10.421 1.00 0.00 H new ATOM 0 HA GLU A 35 -24.873 6.793 11.674 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -21.986 7.538 11.022 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.051 8.462 12.064 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.088 5.623 12.609 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.417 7.074 13.327 1.00 0.00 H new ATOM 613 N SER A 36 -23.944 7.602 8.611 1.00 0.00 N ATOM 614 CA SER A 36 -24.296 8.373 7.394 1.00 0.00 C ATOM 615 C SER A 36 -25.698 7.989 6.885 1.00 0.00 C ATOM 616 O SER A 36 -26.315 8.741 6.122 1.00 0.00 O ATOM 617 CB SER A 36 -23.247 8.113 6.281 1.00 0.00 C ATOM 618 OG SER A 36 -21.930 8.392 6.726 1.00 0.00 O ATOM 0 H SER A 36 -23.275 6.852 8.438 1.00 0.00 H new ATOM 0 HA SER A 36 -24.300 9.432 7.651 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.309 7.074 5.958 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.476 8.731 5.413 1.00 0.00 H new ATOM 0 HG SER A 36 -21.744 7.879 7.540 1.00 0.00 H new ATOM 624 N GLY A 37 -26.186 6.816 7.327 1.00 0.00 N ATOM 625 CA GLY A 37 -27.479 6.287 6.896 1.00 0.00 C ATOM 626 C GLY A 37 -27.348 5.388 5.679 1.00 0.00 C ATOM 627 O GLY A 37 -28.101 5.528 4.703 1.00 0.00 O ATOM 0 H GLY A 37 -25.694 6.216 7.989 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -27.932 5.727 7.714 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.151 7.114 6.665 1.00 0.00 H new ATOM 631 N PHE A 38 -26.364 4.473 5.729 1.00 0.00 N ATOM 632 CA PHE A 38 -26.099 3.520 4.640 1.00 0.00 C ATOM 633 C PHE A 38 -27.143 2.392 4.662 1.00 0.00 C ATOM 634 O PHE A 38 -27.219 1.617 5.624 1.00 0.00 O ATOM 635 CB PHE A 38 -24.662 2.957 4.749 1.00 0.00 C ATOM 636 CG PHE A 38 -24.194 2.104 3.569 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.598 2.382 2.257 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.332 1.032 3.773 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.154 1.609 1.198 1.00 0.00 C ATOM 640 CE2 PHE A 38 -22.886 0.271 2.712 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.297 0.555 1.428 1.00 0.00 C ATOM 0 H PHE A 38 -25.732 4.374 6.524 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.179 4.040 3.686 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.972 3.792 4.866 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.594 2.358 5.657 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -25.265 3.211 2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.007 0.792 4.775 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.479 1.832 0.192 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.210 -0.553 2.889 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.948 -0.048 0.603 1.00 0.00 H new ATOM 651 N ASP A 39 -27.944 2.332 3.589 1.00 0.00 N ATOM 652 CA ASP A 39 -29.038 1.353 3.422 1.00 0.00 C ATOM 653 C ASP A 39 -28.508 -0.024 2.956 1.00 0.00 C ATOM 654 O ASP A 39 -29.251 -1.017 2.971 1.00 0.00 O ATOM 655 CB ASP A 39 -30.098 1.902 2.418 1.00 0.00 C ATOM 656 CG ASP A 39 -29.528 2.170 1.011 1.00 0.00 C ATOM 657 OD1 ASP A 39 -28.784 3.160 0.844 1.00 0.00 O ATOM 658 OD2 ASP A 39 -29.813 1.399 0.066 1.00 0.00 O ATOM 0 H ASP A 39 -27.852 2.970 2.798 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.509 1.207 4.394 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.918 1.188 2.340 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.518 2.827 2.814 1.00 0.00 H new ATOM 663 N GLY A 40 -27.224 -0.069 2.531 1.00 0.00 N ATOM 664 CA GLY A 40 -26.585 -1.309 2.072 1.00 0.00 C ATOM 665 C GLY A 40 -25.774 -1.986 3.174 1.00 0.00 C ATOM 666 O GLY A 40 -26.079 -1.836 4.365 1.00 0.00 O ATOM 0 H GLY A 40 -26.614 0.748 2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.350 -1.997 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -25.932 -1.088 1.228 1.00 0.00 H new ATOM 670 N GLU A 41 -24.715 -2.711 2.773 1.00 0.00 N ATOM 671 CA GLU A 41 -23.830 -3.463 3.683 1.00 0.00 C ATOM 672 C GLU A 41 -22.374 -3.025 3.478 1.00 0.00 C ATOM 673 O GLU A 41 -21.982 -2.686 2.358 1.00 0.00 O ATOM 674 CB GLU A 41 -23.980 -4.982 3.430 1.00 0.00 C ATOM 675 CG GLU A 41 -23.505 -5.471 2.043 1.00 0.00 C ATOM 676 CD GLU A 41 -23.878 -6.932 1.766 1.00 0.00 C ATOM 677 OE1 GLU A 41 -25.087 -7.236 1.703 1.00 0.00 O ATOM 678 OE2 GLU A 41 -22.976 -7.786 1.633 1.00 0.00 O ATOM 0 H GLU A 41 -24.445 -2.793 1.793 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.115 -3.253 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.421 -5.518 4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -25.029 -5.252 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -23.941 -4.837 1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.423 -5.358 1.974 1.00 0.00 H new ATOM 685 N LEU A 42 -21.579 -3.040 4.564 1.00 0.00 N ATOM 686 CA LEU A 42 -20.161 -2.593 4.540 1.00 0.00 C ATOM 687 C LEU A 42 -19.289 -3.468 3.617 1.00 0.00 C ATOM 688 O LEU A 42 -18.246 -3.014 3.130 1.00 0.00 O ATOM 689 CB LEU A 42 -19.543 -2.580 5.960 1.00 0.00 C ATOM 690 CG LEU A 42 -19.494 -3.963 6.714 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.189 -4.118 7.513 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.728 -4.164 7.626 1.00 0.00 C ATOM 0 H LEU A 42 -21.893 -3.359 5.481 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.174 -1.577 4.145 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.526 -2.194 5.887 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.107 -1.877 6.572 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.518 -4.743 5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -18.186 -5.082 8.022 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.338 -4.063 6.834 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -18.117 -3.319 8.250 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.656 -5.129 8.128 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.763 -3.369 8.371 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.635 -4.136 7.022 1.00 0.00 H new ATOM 704 N ALA A 43 -19.728 -4.719 3.407 1.00 0.00 N ATOM 705 CA ALA A 43 -19.098 -5.671 2.470 1.00 0.00 C ATOM 706 C ALA A 43 -19.148 -5.128 1.023 1.00 0.00 C ATOM 707 O ALA A 43 -18.256 -5.394 0.211 1.00 0.00 O ATOM 708 CB ALA A 43 -19.818 -7.024 2.564 1.00 0.00 C ATOM 0 H ALA A 43 -20.540 -5.105 3.888 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.050 -5.800 2.741 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.357 -7.730 1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.741 -7.407 3.581 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.869 -6.896 2.303 1.00 0.00 H new ATOM 714 N ASP A 44 -20.199 -4.339 0.742 1.00 0.00 N ATOM 715 CA ASP A 44 -20.448 -3.732 -0.578 1.00 0.00 C ATOM 716 C ASP A 44 -20.455 -2.184 -0.449 1.00 0.00 C ATOM 717 O ASP A 44 -21.065 -1.466 -1.256 1.00 0.00 O ATOM 718 CB ASP A 44 -21.783 -4.298 -1.135 1.00 0.00 C ATOM 719 CG ASP A 44 -22.060 -3.917 -2.601 1.00 0.00 C ATOM 720 OD1 ASP A 44 -21.294 -4.352 -3.487 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.040 -3.191 -2.874 1.00 0.00 O ATOM 0 H ASP A 44 -20.909 -4.101 1.434 1.00 0.00 H new ATOM 0 HA ASP A 44 -19.656 -3.983 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -21.769 -5.385 -1.049 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.605 -3.939 -0.515 1.00 0.00 H new ATOM 726 N LEU A 45 -19.733 -1.677 0.572 1.00 0.00 N ATOM 727 CA LEU A 45 -19.535 -0.229 0.771 1.00 0.00 C ATOM 728 C LEU A 45 -18.570 0.302 -0.305 1.00 0.00 C ATOM 729 O LEU A 45 -17.373 -0.020 -0.289 1.00 0.00 O ATOM 730 CB LEU A 45 -18.994 0.053 2.204 1.00 0.00 C ATOM 731 CG LEU A 45 -18.773 1.554 2.582 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.060 2.397 2.447 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.186 1.680 3.998 1.00 0.00 C ATOM 0 H LEU A 45 -19.275 -2.256 1.276 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.489 0.289 0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.689 -0.381 2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.046 -0.472 2.320 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.056 1.956 1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.849 3.430 2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.412 2.361 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.829 1.996 3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.041 2.733 4.239 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.873 1.234 4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.228 1.162 4.042 1.00 0.00 H new ATOM 745 N THR A 46 -19.116 1.076 -1.265 1.00 0.00 N ATOM 746 CA THR A 46 -18.328 1.668 -2.360 1.00 0.00 C ATOM 747 C THR A 46 -17.400 2.768 -1.812 1.00 0.00 C ATOM 748 O THR A 46 -17.809 3.560 -0.950 1.00 0.00 O ATOM 749 CB THR A 46 -19.245 2.259 -3.487 1.00 0.00 C ATOM 750 OG1 THR A 46 -20.101 3.275 -2.939 1.00 0.00 O ATOM 751 CG2 THR A 46 -20.108 1.173 -4.163 1.00 0.00 C ATOM 0 H THR A 46 -20.109 1.306 -1.301 1.00 0.00 H new ATOM 0 HA THR A 46 -17.730 0.870 -2.800 1.00 0.00 H new ATOM 0 HB THR A 46 -18.591 2.688 -4.246 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.670 3.641 -3.648 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.726 1.629 -4.936 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.460 0.421 -4.613 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.748 0.701 -3.418 1.00 0.00 H new ATOM 759 N ASP A 47 -16.158 2.812 -2.332 1.00 0.00 N ATOM 760 CA ASP A 47 -15.135 3.791 -1.912 1.00 0.00 C ATOM 761 C ASP A 47 -15.608 5.228 -2.183 1.00 0.00 C ATOM 762 O ASP A 47 -15.259 6.144 -1.448 1.00 0.00 O ATOM 763 CB ASP A 47 -13.796 3.517 -2.633 1.00 0.00 C ATOM 764 CG ASP A 47 -13.268 2.098 -2.389 1.00 0.00 C ATOM 765 OD1 ASP A 47 -13.686 1.171 -3.119 1.00 0.00 O ATOM 766 OD2 ASP A 47 -12.442 1.899 -1.472 1.00 0.00 O ATOM 0 H ASP A 47 -15.835 2.170 -3.056 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.980 3.681 -0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.927 3.672 -3.704 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.053 4.239 -2.295 1.00 0.00 H new ATOM 771 N ASP A 48 -16.436 5.392 -3.235 1.00 0.00 N ATOM 772 CA ASP A 48 -17.077 6.675 -3.605 1.00 0.00 C ATOM 773 C ASP A 48 -17.768 7.341 -2.395 1.00 0.00 C ATOM 774 O ASP A 48 -17.678 8.561 -2.208 1.00 0.00 O ATOM 775 CB ASP A 48 -18.104 6.437 -4.744 1.00 0.00 C ATOM 776 CG ASP A 48 -18.879 7.703 -5.162 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.308 8.561 -5.868 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.067 7.840 -4.803 1.00 0.00 O ATOM 0 H ASP A 48 -16.683 4.626 -3.862 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.297 7.354 -3.950 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.581 6.039 -5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.816 5.676 -4.425 1.00 0.00 H new ATOM 783 N ILE A 49 -18.442 6.517 -1.572 1.00 0.00 N ATOM 784 CA ILE A 49 -19.119 6.983 -0.352 1.00 0.00 C ATOM 785 C ILE A 49 -18.106 7.545 0.663 1.00 0.00 C ATOM 786 O ILE A 49 -18.314 8.630 1.201 1.00 0.00 O ATOM 787 CB ILE A 49 -19.977 5.839 0.310 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.097 5.370 -0.673 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.585 6.278 1.672 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.927 4.187 -0.188 1.00 0.00 C ATOM 0 H ILE A 49 -18.531 5.514 -1.735 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.797 7.784 -0.647 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.310 5.001 0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.766 6.209 -0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.636 5.105 -1.625 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.168 5.458 2.091 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -19.782 6.542 2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.232 7.142 1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.677 3.937 -0.938 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.276 3.328 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.423 4.449 0.747 1.00 0.00 H new ATOM 802 N LEU A 50 -16.999 6.823 0.890 1.00 0.00 N ATOM 803 CA LEU A 50 -15.990 7.224 1.894 1.00 0.00 C ATOM 804 C LEU A 50 -15.296 8.533 1.494 1.00 0.00 C ATOM 805 O LEU A 50 -15.155 9.440 2.312 1.00 0.00 O ATOM 806 CB LEU A 50 -14.930 6.113 2.132 1.00 0.00 C ATOM 807 CG LEU A 50 -15.441 4.776 2.744 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.445 5.024 3.883 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.015 3.833 1.676 1.00 0.00 C ATOM 0 H LEU A 50 -16.776 5.959 0.395 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.527 7.382 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.452 5.889 1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.158 6.515 2.789 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.576 4.273 3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.781 4.069 4.287 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -15.965 5.603 4.672 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.302 5.577 3.498 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.359 2.913 2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -16.852 4.318 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.242 3.597 0.945 1.00 0.00 H new ATOM 821 N ILE A 51 -14.882 8.624 0.224 1.00 0.00 N ATOM 822 CA ILE A 51 -14.214 9.822 -0.307 1.00 0.00 C ATOM 823 C ILE A 51 -15.142 11.056 -0.150 1.00 0.00 C ATOM 824 O ILE A 51 -14.830 11.969 0.617 1.00 0.00 O ATOM 825 CB ILE A 51 -13.715 9.610 -1.801 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.392 8.753 -1.861 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.490 10.958 -2.531 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.443 7.367 -1.238 1.00 0.00 C ATOM 0 H ILE A 51 -14.999 7.877 -0.461 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.312 10.009 0.277 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.509 9.065 -2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.105 8.645 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.599 9.317 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.149 10.768 -3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.425 11.517 -2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.737 11.539 -1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.472 6.884 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.690 7.453 -0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.203 6.770 -1.741 1.00 0.00 H new ATOM 840 N TYR A 52 -16.317 11.006 -0.793 1.00 0.00 N ATOM 841 CA TYR A 52 -17.305 12.110 -0.788 1.00 0.00 C ATOM 842 C TYR A 52 -17.735 12.525 0.646 1.00 0.00 C ATOM 843 O TYR A 52 -17.654 13.704 0.998 1.00 0.00 O ATOM 844 CB TYR A 52 -18.539 11.704 -1.627 1.00 0.00 C ATOM 845 CG TYR A 52 -19.552 12.836 -1.867 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.252 13.886 -2.735 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.796 12.866 -1.223 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.146 14.911 -2.959 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.696 13.894 -1.449 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.362 14.914 -2.315 1.00 0.00 C ATOM 851 OH TYR A 52 -22.248 15.946 -2.541 1.00 0.00 O ATOM 0 H TYR A 52 -16.617 10.196 -1.336 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.825 12.982 -1.232 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.198 11.329 -2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.047 10.880 -1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.299 13.896 -3.242 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -21.058 12.073 -0.538 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -19.892 15.711 -3.639 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.654 13.897 -0.950 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.061 15.801 -2.013 1.00 0.00 H new ATOM 861 N HIS A 53 -18.145 11.534 1.466 1.00 0.00 N ATOM 862 CA HIS A 53 -18.710 11.768 2.825 1.00 0.00 C ATOM 863 C HIS A 53 -17.687 12.419 3.766 1.00 0.00 C ATOM 864 O HIS A 53 -18.019 13.340 4.526 1.00 0.00 O ATOM 865 CB HIS A 53 -19.240 10.450 3.458 1.00 0.00 C ATOM 866 CG HIS A 53 -19.761 10.618 4.858 1.00 0.00 C ATOM 867 ND1 HIS A 53 -19.012 10.315 5.976 1.00 0.00 N ATOM 868 CD2 HIS A 53 -20.939 11.102 5.319 1.00 0.00 C ATOM 869 CE1 HIS A 53 -19.703 10.610 7.054 1.00 0.00 C ATOM 870 NE2 HIS A 53 -20.872 11.091 6.686 1.00 0.00 N ATOM 0 H HIS A 53 -18.096 10.548 1.211 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.546 12.456 2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -20.036 10.050 2.829 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -18.438 9.712 3.465 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.774 11.434 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -19.368 10.480 8.072 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -21.609 11.405 7.318 1.00 0.00 H new ATOM 879 N LEU A 54 -16.449 11.919 3.720 1.00 0.00 N ATOM 880 CA LEU A 54 -15.374 12.424 4.577 1.00 0.00 C ATOM 881 C LEU A 54 -14.995 13.851 4.162 1.00 0.00 C ATOM 882 O LEU A 54 -14.739 14.683 5.010 1.00 0.00 O ATOM 883 CB LEU A 54 -14.153 11.470 4.576 1.00 0.00 C ATOM 884 CG LEU A 54 -14.191 10.291 5.602 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.097 10.804 7.053 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.418 9.371 5.411 1.00 0.00 C ATOM 0 H LEU A 54 -16.166 11.163 3.096 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.735 12.460 5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.049 11.049 3.576 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.257 12.061 4.768 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.311 9.680 5.402 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.126 9.959 7.740 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.162 11.348 7.187 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -14.936 11.468 7.259 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.391 8.571 6.151 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.332 9.952 5.538 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.398 8.940 4.410 1.00 0.00 H new ATOM 898 N LYS A 55 -15.022 14.128 2.851 1.00 0.00 N ATOM 899 CA LYS A 55 -14.788 15.482 2.319 1.00 0.00 C ATOM 900 C LYS A 55 -15.907 16.468 2.743 1.00 0.00 C ATOM 901 O LYS A 55 -15.660 17.666 2.889 1.00 0.00 O ATOM 902 CB LYS A 55 -14.679 15.430 0.786 1.00 0.00 C ATOM 903 CG LYS A 55 -13.424 14.689 0.257 1.00 0.00 C ATOM 904 CD LYS A 55 -13.286 14.701 -1.287 1.00 0.00 C ATOM 905 CE LYS A 55 -14.603 14.407 -2.017 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.426 14.377 -3.494 1.00 0.00 N ATOM 0 H LYS A 55 -15.205 13.427 2.133 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.851 15.849 2.738 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.569 14.943 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.674 16.449 0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.535 15.144 0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.454 13.655 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.913 15.675 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.541 13.962 -1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.999 13.449 -1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.340 15.166 -1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.339 14.175 -3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.073 15.299 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.742 13.635 -3.747 1.00 0.00 H new ATOM 920 N MET A 56 -17.143 15.951 2.908 1.00 0.00 N ATOM 921 CA MET A 56 -18.297 16.753 3.396 1.00 0.00 C ATOM 922 C MET A 56 -18.092 17.204 4.861 1.00 0.00 C ATOM 923 O MET A 56 -18.453 18.334 5.223 1.00 0.00 O ATOM 924 CB MET A 56 -19.645 15.982 3.266 1.00 0.00 C ATOM 925 CG MET A 56 -20.068 15.639 1.830 1.00 0.00 C ATOM 926 SD MET A 56 -21.813 15.163 1.691 1.00 0.00 S ATOM 927 CE MET A 56 -21.932 13.752 2.793 1.00 0.00 C ATOM 0 H MET A 56 -17.373 14.977 2.711 1.00 0.00 H new ATOM 0 HA MET A 56 -18.348 17.636 2.759 1.00 0.00 H new ATOM 0 HB2 MET A 56 -19.572 15.056 3.837 1.00 0.00 H new ATOM 0 HB3 MET A 56 -20.432 16.579 3.726 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.881 16.500 1.188 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.446 14.824 1.460 1.00 0.00 H new ATOM 0 HE1 MET A 56 -22.937 13.701 3.211 1.00 0.00 H new ATOM 0 HE2 MET A 56 -21.723 12.838 2.238 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.208 13.859 3.601 1.00 0.00 H new