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 14 GLN : amide:sc= -0.181 X(o=0.033,f=0.5) USER MOD Set 1.2: A 18 GLN : amide:sc= 0.215 X(o=0.033,f=0.5) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 27 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.38) USER MOD Single : A 30 GLN : amide:sc= -1.01 K(o=-1,f=-2.4) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -136:sc= -1.48 (180deg=-3.85!) USER MOD Single : A 36 SER OG : rot 70:sc= 1.2 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.826 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 HIS :FLIP no HE2:sc= 0.078 F(o=-0.9,f=0.078) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 148:sc= -1.3 (180deg=-2.15!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.688 1.526 -2.108 1.00 0.00 N ATOM 76 CA ARG A 5 -8.687 1.713 -1.031 1.00 0.00 C ATOM 77 C ARG A 5 -8.032 2.330 0.215 1.00 0.00 C ATOM 78 O ARG A 5 -8.541 3.288 0.790 1.00 0.00 O ATOM 79 CB ARG A 5 -9.349 0.362 -0.644 1.00 0.00 C ATOM 80 CG ARG A 5 -9.961 -0.436 -1.815 1.00 0.00 C ATOM 81 CD ARG A 5 -10.835 -1.607 -1.318 1.00 0.00 C ATOM 82 NE ARG A 5 -11.978 -1.104 -0.535 1.00 0.00 N ATOM 83 CZ ARG A 5 -12.913 -1.835 0.077 1.00 0.00 C ATOM 84 NH1 ARG A 5 -12.869 -3.167 0.077 1.00 0.00 N ATOM 85 NH2 ARG A 5 -13.899 -1.203 0.691 1.00 0.00 N ATOM 0 HA ARG A 5 -9.454 2.389 -1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.602 -0.262 -0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.132 0.557 0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.563 0.230 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.162 -0.822 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.196 -2.185 -2.169 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.236 -2.281 -0.706 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.064 -0.091 -0.452 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.108 -3.652 -0.398 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.596 -3.701 0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.931 -0.184 0.689 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.628 -1.735 1.167 1.00 0.00 H new ATOM 99 N LEU A 6 -6.869 1.772 0.583 1.00 0.00 N ATOM 100 CA LEU A 6 -6.116 2.178 1.779 1.00 0.00 C ATOM 101 C LEU A 6 -5.526 3.590 1.568 1.00 0.00 C ATOM 102 O LEU A 6 -5.484 4.388 2.503 1.00 0.00 O ATOM 103 CB LEU A 6 -5.023 1.100 2.083 1.00 0.00 C ATOM 104 CG LEU A 6 -4.306 1.118 3.484 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.208 2.196 3.591 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.328 1.256 4.628 1.00 0.00 C ATOM 0 H LEU A 6 -6.422 1.022 0.056 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.770 2.237 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.484 0.120 1.961 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.252 1.187 1.317 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.802 0.156 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.753 2.155 4.581 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.445 2.015 2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.648 3.181 3.434 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.805 1.266 5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.884 2.186 4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.020 0.414 4.601 1.00 0.00 H new ATOM 118 N ASN A 7 -5.108 3.897 0.325 1.00 0.00 N ATOM 119 CA ASN A 7 -4.539 5.221 -0.016 1.00 0.00 C ATOM 120 C ASN A 7 -5.587 6.338 0.090 1.00 0.00 C ATOM 121 O ASN A 7 -5.373 7.319 0.816 1.00 0.00 O ATOM 122 CB ASN A 7 -3.903 5.217 -1.431 1.00 0.00 C ATOM 123 CG ASN A 7 -2.605 4.415 -1.479 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.611 3.219 -1.737 1.00 0.00 O ATOM 125 ND2 ASN A 7 -1.486 5.068 -1.196 1.00 0.00 N ATOM 0 H ASN A 7 -5.152 3.249 -0.461 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.756 5.423 0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.613 4.799 -2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.706 6.243 -1.741 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.594 4.573 -1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.517 6.066 -0.985 1.00 0.00 H new ATOM 132 N GLU A 8 -6.729 6.152 -0.599 1.00 0.00 N ATOM 133 CA GLU A 8 -7.771 7.190 -0.745 1.00 0.00 C ATOM 134 C GLU A 8 -8.410 7.541 0.611 1.00 0.00 C ATOM 135 O GLU A 8 -8.683 8.720 0.903 1.00 0.00 O ATOM 136 CB GLU A 8 -8.833 6.752 -1.797 1.00 0.00 C ATOM 137 CG GLU A 8 -9.629 5.479 -1.444 1.00 0.00 C ATOM 138 CD GLU A 8 -10.506 4.969 -2.601 1.00 0.00 C ATOM 139 OE1 GLU A 8 -11.510 5.632 -2.938 1.00 0.00 O ATOM 140 OE2 GLU A 8 -10.173 3.917 -3.202 1.00 0.00 O ATOM 0 H GLU A 8 -6.957 5.277 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.298 8.101 -1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.537 7.572 -1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.330 6.593 -2.751 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.933 4.693 -1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.262 5.682 -0.580 1.00 0.00 H new ATOM 147 N VAL A 9 -8.599 6.521 1.474 1.00 0.00 N ATOM 148 CA VAL A 9 -9.107 6.749 2.834 1.00 0.00 C ATOM 149 C VAL A 9 -8.050 7.517 3.675 1.00 0.00 C ATOM 150 O VAL A 9 -8.389 8.442 4.387 1.00 0.00 O ATOM 151 CB VAL A 9 -9.579 5.425 3.553 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.701 4.713 2.753 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.403 4.469 3.840 1.00 0.00 C ATOM 0 H VAL A 9 -8.409 5.544 1.253 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.002 7.364 2.746 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.994 5.720 4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.002 3.806 3.277 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.559 5.379 2.658 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.332 4.454 1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.776 3.572 4.335 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.922 4.192 2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.679 4.966 4.486 1.00 0.00 H new ATOM 163 N ILE A 10 -6.757 7.183 3.540 1.00 0.00 N ATOM 164 CA ILE A 10 -5.670 7.927 4.234 1.00 0.00 C ATOM 165 C ILE A 10 -5.485 9.368 3.642 1.00 0.00 C ATOM 166 O ILE A 10 -4.852 10.232 4.273 1.00 0.00 O ATOM 167 CB ILE A 10 -4.333 7.076 4.245 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.528 5.767 5.083 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.092 7.864 4.744 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.874 5.979 6.553 1.00 0.00 C ATOM 0 H ILE A 10 -6.430 6.409 2.962 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.958 8.074 5.275 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.127 6.820 3.206 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.319 5.175 4.622 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.613 5.178 5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.216 7.215 4.723 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.922 8.724 4.096 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.265 8.207 5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.988 5.012 7.043 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.075 6.540 7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.807 6.537 6.630 1.00 0.00 H new ATOM 182 N GLU A 11 -6.098 9.653 2.471 1.00 0.00 N ATOM 183 CA GLU A 11 -6.116 11.022 1.917 1.00 0.00 C ATOM 184 C GLU A 11 -7.066 11.928 2.738 1.00 0.00 C ATOM 185 O GLU A 11 -6.628 12.918 3.324 1.00 0.00 O ATOM 186 CB GLU A 11 -6.534 11.042 0.420 1.00 0.00 C ATOM 187 CG GLU A 11 -5.650 10.205 -0.528 1.00 0.00 C ATOM 188 CD GLU A 11 -4.179 10.654 -0.574 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.883 11.648 -1.264 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.316 10.019 0.074 1.00 0.00 O ATOM 0 H GLU A 11 -6.581 8.961 1.898 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.098 11.407 1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.560 10.683 0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.531 12.076 0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.691 9.161 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.066 10.255 -1.534 1.00 0.00 H new ATOM 197 N LEU A 12 -8.372 11.569 2.811 1.00 0.00 N ATOM 198 CA LEU A 12 -9.402 12.454 3.465 1.00 0.00 C ATOM 199 C LEU A 12 -9.816 11.985 4.888 1.00 0.00 C ATOM 200 O LEU A 12 -10.102 12.810 5.763 1.00 0.00 O ATOM 201 CB LEU A 12 -10.669 12.686 2.549 1.00 0.00 C ATOM 202 CG LEU A 12 -11.170 11.533 1.607 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.308 11.418 0.336 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.270 10.187 2.340 1.00 0.00 C ATOM 0 H LEU A 12 -8.744 10.695 2.438 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.904 13.415 3.592 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.498 12.956 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.463 13.553 1.921 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.179 11.802 1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.687 10.609 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.350 12.355 -0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.275 11.208 0.615 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.620 9.421 1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.289 9.908 2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.972 10.275 3.169 1.00 0.00 H new ATOM 216 N LEU A 13 -9.844 10.677 5.099 1.00 0.00 N ATOM 217 CA LEU A 13 -10.320 10.044 6.351 1.00 0.00 C ATOM 218 C LEU A 13 -9.236 9.992 7.438 1.00 0.00 C ATOM 219 O LEU A 13 -9.565 9.716 8.585 1.00 0.00 O ATOM 220 CB LEU A 13 -10.909 8.625 6.000 1.00 0.00 C ATOM 221 CG LEU A 13 -10.870 7.473 7.072 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.048 6.490 6.896 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.526 6.704 7.020 1.00 0.00 C ATOM 0 H LEU A 13 -9.534 10.001 4.401 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.109 10.657 6.786 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.951 8.768 5.714 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.383 8.264 5.116 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.964 7.946 8.049 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.987 5.709 7.654 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.990 7.028 7.004 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.000 6.038 5.905 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.529 5.915 7.772 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.397 6.263 6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.705 7.392 7.220 1.00 0.00 H new ATOM 235 N GLN A 14 -7.972 10.314 7.080 1.00 0.00 N ATOM 236 CA GLN A 14 -6.793 10.193 7.989 1.00 0.00 C ATOM 237 C GLN A 14 -7.091 10.702 9.452 1.00 0.00 C ATOM 238 O GLN A 14 -6.939 9.916 10.384 1.00 0.00 O ATOM 239 CB GLN A 14 -5.536 10.925 7.398 1.00 0.00 C ATOM 240 CG GLN A 14 -4.192 10.162 7.508 1.00 0.00 C ATOM 241 CD GLN A 14 -3.892 9.571 8.885 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.328 10.234 9.751 1.00 0.00 O ATOM 243 NE2 GLN A 14 -4.272 8.313 9.098 1.00 0.00 N ATOM 0 H GLN A 14 -7.733 10.666 6.153 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.575 9.127 8.059 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.725 11.138 6.346 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.428 11.885 7.903 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.189 9.355 6.775 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.383 10.841 7.237 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.739 7.789 8.358 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.097 7.873 10.001 1.00 0.00 H new ATOM 252 N PRO A 15 -7.581 11.993 9.668 1.00 0.00 N ATOM 253 CA PRO A 15 -7.879 12.521 11.033 1.00 0.00 C ATOM 254 C PRO A 15 -9.054 11.782 11.713 1.00 0.00 C ATOM 255 O PRO A 15 -9.063 11.621 12.941 1.00 0.00 O ATOM 256 CB PRO A 15 -8.202 14.024 10.785 1.00 0.00 C ATOM 257 CG PRO A 15 -8.685 14.071 9.367 1.00 0.00 C ATOM 258 CD PRO A 15 -7.870 13.033 8.628 1.00 0.00 C ATOM 0 HA PRO A 15 -7.045 12.376 11.720 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.963 14.387 11.476 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.320 14.649 10.925 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.750 13.849 9.308 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.542 15.062 8.936 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.424 12.614 7.788 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.952 13.460 8.224 1.00 0.00 H new ATOM 266 N ALA A 16 -10.020 11.310 10.909 1.00 0.00 N ATOM 267 CA ALA A 16 -11.194 10.574 11.409 1.00 0.00 C ATOM 268 C ALA A 16 -10.775 9.202 11.963 1.00 0.00 C ATOM 269 O ALA A 16 -11.177 8.823 13.066 1.00 0.00 O ATOM 270 CB ALA A 16 -12.242 10.417 10.305 1.00 0.00 C ATOM 0 H ALA A 16 -10.010 11.427 9.896 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.640 11.148 12.221 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.101 9.871 10.694 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.562 11.402 9.964 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.810 9.866 9.469 1.00 0.00 H new ATOM 276 N TRP A 17 -9.964 8.451 11.187 1.00 0.00 N ATOM 277 CA TRP A 17 -9.431 7.136 11.626 1.00 0.00 C ATOM 278 C TRP A 17 -8.389 7.312 12.750 1.00 0.00 C ATOM 279 O TRP A 17 -8.119 6.378 13.500 1.00 0.00 O ATOM 280 CB TRP A 17 -8.830 6.369 10.420 1.00 0.00 C ATOM 281 CG TRP A 17 -8.782 4.854 10.545 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.333 4.068 11.524 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.175 3.949 9.617 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.091 2.746 11.263 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.383 2.646 10.100 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.465 4.119 8.425 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.912 1.519 9.430 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.002 3.001 7.757 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.228 1.717 8.260 1.00 0.00 C ATOM 0 H TRP A 17 -9.662 8.730 10.253 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.254 6.546 12.029 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.408 6.621 9.531 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.815 6.732 10.254 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.880 4.439 12.379 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.391 1.963 11.843 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.281 5.108 8.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.080 0.526 9.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.457 3.122 6.832 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.855 0.863 7.715 1.00 0.00 H new ATOM 300 N GLN A 18 -7.799 8.524 12.847 1.00 0.00 N ATOM 301 CA GLN A 18 -6.942 8.893 13.999 1.00 0.00 C ATOM 302 C GLN A 18 -7.752 8.866 15.298 1.00 0.00 C ATOM 303 O GLN A 18 -7.243 8.414 16.328 1.00 0.00 O ATOM 304 CB GLN A 18 -6.252 10.283 13.824 1.00 0.00 C ATOM 305 CG GLN A 18 -5.029 10.290 12.882 1.00 0.00 C ATOM 306 CD GLN A 18 -3.875 9.399 13.356 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.673 9.206 14.561 1.00 0.00 O ATOM 308 NE2 GLN A 18 -3.110 8.858 12.417 1.00 0.00 N ATOM 0 H GLN A 18 -7.899 9.260 12.148 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.147 8.148 14.048 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.988 10.992 13.445 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.939 10.642 14.804 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.344 9.963 11.891 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.667 11.313 12.780 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.306 9.039 11.433 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.326 8.261 12.679 1.00 0.00 H new ATOM 317 N LYS A 19 -9.014 9.333 15.232 1.00 0.00 N ATOM 318 CA LYS A 19 -9.914 9.389 16.413 1.00 0.00 C ATOM 319 C LYS A 19 -10.044 8.019 17.122 1.00 0.00 C ATOM 320 O LYS A 19 -10.113 7.965 18.356 1.00 0.00 O ATOM 321 CB LYS A 19 -11.320 9.926 16.031 1.00 0.00 C ATOM 322 CG LYS A 19 -11.317 11.273 15.273 1.00 0.00 C ATOM 323 CD LYS A 19 -10.444 12.353 15.952 1.00 0.00 C ATOM 324 CE LYS A 19 -10.574 13.723 15.268 1.00 0.00 C ATOM 325 NZ LYS A 19 -9.854 14.793 16.011 1.00 0.00 N ATOM 0 H LYS A 19 -9.440 9.679 14.372 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.452 10.083 17.115 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.823 9.180 15.415 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.910 10.039 16.941 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.957 11.110 14.257 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.340 11.640 15.193 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.731 12.444 16.999 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.401 12.038 15.934 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.180 13.660 14.254 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.628 13.987 15.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.969 15.699 15.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.246 14.873 16.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.843 14.556 16.069 1.00 0.00 H new ATOM 339 N GLU A 20 -10.061 6.923 16.331 1.00 0.00 N ATOM 340 CA GLU A 20 -10.025 5.553 16.875 1.00 0.00 C ATOM 341 C GLU A 20 -9.505 4.576 15.791 1.00 0.00 C ATOM 342 O GLU A 20 -10.287 4.086 14.966 1.00 0.00 O ATOM 343 CB GLU A 20 -11.413 5.124 17.435 1.00 0.00 C ATOM 344 CG GLU A 20 -11.366 3.878 18.344 1.00 0.00 C ATOM 345 CD GLU A 20 -12.632 3.713 19.200 1.00 0.00 C ATOM 346 OE1 GLU A 20 -12.895 4.583 20.057 1.00 0.00 O ATOM 347 OE2 GLU A 20 -13.384 2.742 19.013 1.00 0.00 O ATOM 0 H GLU A 20 -10.100 6.964 15.313 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.335 5.526 17.718 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.839 5.955 17.997 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.085 4.926 16.600 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.233 2.989 17.727 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.497 3.945 18.999 1.00 0.00 H new ATOM 354 N PRO A 21 -8.145 4.315 15.755 1.00 0.00 N ATOM 355 CA PRO A 21 -7.508 3.408 14.758 1.00 0.00 C ATOM 356 C PRO A 21 -7.613 1.912 15.140 1.00 0.00 C ATOM 357 O PRO A 21 -7.047 1.043 14.460 1.00 0.00 O ATOM 358 CB PRO A 21 -6.041 3.903 14.765 1.00 0.00 C ATOM 359 CG PRO A 21 -5.804 4.312 16.189 1.00 0.00 C ATOM 360 CD PRO A 21 -7.116 4.913 16.667 1.00 0.00 C ATOM 0 HA PRO A 21 -7.989 3.449 13.781 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.353 3.117 14.456 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.898 4.739 14.080 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.520 3.456 16.800 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.993 5.037 16.259 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.313 4.662 17.709 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.105 6.001 16.597 1.00 0.00 H new ATOM 368 N ASP A 22 -8.346 1.641 16.230 1.00 0.00 N ATOM 369 CA ASP A 22 -8.592 0.287 16.749 1.00 0.00 C ATOM 370 C ASP A 22 -9.500 -0.504 15.798 1.00 0.00 C ATOM 371 O ASP A 22 -9.423 -1.736 15.730 1.00 0.00 O ATOM 372 CB ASP A 22 -9.227 0.381 18.150 1.00 0.00 C ATOM 373 CG ASP A 22 -8.320 1.101 19.163 1.00 0.00 C ATOM 374 OD1 ASP A 22 -8.339 2.352 19.206 1.00 0.00 O ATOM 375 OD2 ASP A 22 -7.580 0.425 19.913 1.00 0.00 O ATOM 0 H ASP A 22 -8.793 2.370 16.786 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.642 -0.242 16.821 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.178 0.909 18.079 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.446 -0.623 18.514 1.00 0.00 H new ATOM 380 N PHE A 23 -10.380 0.216 15.085 1.00 0.00 N ATOM 381 CA PHE A 23 -11.181 -0.359 14.000 1.00 0.00 C ATOM 382 C PHE A 23 -10.285 -0.651 12.783 1.00 0.00 C ATOM 383 O PHE A 23 -9.315 0.069 12.534 1.00 0.00 O ATOM 384 CB PHE A 23 -12.310 0.614 13.589 1.00 0.00 C ATOM 385 CG PHE A 23 -13.377 0.867 14.656 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.163 -0.178 15.141 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.619 2.151 15.146 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.150 0.053 16.082 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.603 2.380 16.088 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.371 1.330 16.556 1.00 0.00 C ATOM 0 H PHE A 23 -10.554 1.208 15.245 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.626 -1.289 14.354 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.862 1.569 13.314 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.798 0.222 12.697 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -13.999 -1.181 14.777 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -13.028 2.979 14.783 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.749 -0.768 16.447 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.773 3.380 16.459 1.00 0.00 H new ATOM 0 HZ PHE A 23 -16.142 1.509 17.291 1.00 0.00 H new ATOM 400 N ASN A 24 -10.614 -1.722 12.044 1.00 0.00 N ATOM 401 CA ASN A 24 -9.947 -2.066 10.770 1.00 0.00 C ATOM 402 C ASN A 24 -10.449 -1.145 9.630 1.00 0.00 C ATOM 403 O ASN A 24 -11.168 -0.165 9.883 1.00 0.00 O ATOM 404 CB ASN A 24 -10.218 -3.551 10.414 1.00 0.00 C ATOM 405 CG ASN A 24 -9.692 -4.557 11.428 1.00 0.00 C ATOM 406 OD1 ASN A 24 -8.681 -4.336 12.100 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.377 -5.689 11.541 1.00 0.00 N ATOM 0 H ASN A 24 -11.350 -2.377 12.310 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.873 -1.919 10.887 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.293 -3.694 10.306 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.769 -3.765 9.444 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.071 -6.407 12.198 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.209 -5.841 10.971 1.00 0.00 H new ATOM 414 N LEU A 25 -10.075 -1.481 8.375 1.00 0.00 N ATOM 415 CA LEU A 25 -10.442 -0.683 7.191 1.00 0.00 C ATOM 416 C LEU A 25 -11.978 -0.665 7.026 1.00 0.00 C ATOM 417 O LEU A 25 -12.603 0.376 7.192 1.00 0.00 O ATOM 418 CB LEU A 25 -9.713 -1.267 5.928 1.00 0.00 C ATOM 419 CG LEU A 25 -9.577 -0.351 4.656 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.884 -0.223 3.852 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.023 1.037 5.029 1.00 0.00 C ATOM 0 H LEU A 25 -9.515 -2.306 8.159 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.119 0.351 7.314 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.710 -1.566 6.232 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.239 -2.174 5.630 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.863 -0.850 4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.719 0.422 2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.200 -1.209 3.512 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.659 0.209 4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.939 1.649 4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.698 1.520 5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.039 0.926 5.485 1.00 0.00 H new ATOM 433 N LEU A 26 -12.587 -1.847 6.827 1.00 0.00 N ATOM 434 CA LEU A 26 -14.051 -1.959 6.626 1.00 0.00 C ATOM 435 C LEU A 26 -14.827 -1.748 7.944 1.00 0.00 C ATOM 436 O LEU A 26 -15.996 -1.377 7.904 1.00 0.00 O ATOM 437 CB LEU A 26 -14.453 -3.317 5.961 1.00 0.00 C ATOM 438 CG LEU A 26 -14.314 -3.420 4.408 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.118 -2.312 3.693 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.844 -3.441 3.962 1.00 0.00 C ATOM 0 H LEU A 26 -12.093 -2.739 6.800 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.329 -1.160 5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.846 -4.105 6.408 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.490 -3.527 6.222 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.745 -4.375 4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.998 -2.414 2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.173 -2.404 3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.751 -1.335 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.794 -3.513 2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.352 -2.524 4.287 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.341 -4.300 4.406 1.00 0.00 H new ATOM 452 N GLN A 27 -14.174 -1.991 9.102 1.00 0.00 N ATOM 453 CA GLN A 27 -14.807 -1.813 10.433 1.00 0.00 C ATOM 454 C GLN A 27 -15.088 -0.331 10.722 1.00 0.00 C ATOM 455 O GLN A 27 -16.193 0.028 11.137 1.00 0.00 O ATOM 456 CB GLN A 27 -13.932 -2.422 11.558 1.00 0.00 C ATOM 457 CG GLN A 27 -13.833 -3.957 11.523 1.00 0.00 C ATOM 458 CD GLN A 27 -15.181 -4.667 11.696 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.089 -4.169 12.371 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.314 -5.842 11.105 1.00 0.00 N ATOM 0 H GLN A 27 -13.207 -2.312 9.144 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.758 -2.345 10.412 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.928 -2.003 11.488 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.338 -2.118 12.523 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.391 -4.262 10.574 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.155 -4.286 12.311 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.546 -6.226 10.555 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.185 -6.365 11.199 1.00 0.00 H new ATOM 469 N PHE A 28 -14.082 0.528 10.490 1.00 0.00 N ATOM 470 CA PHE A 28 -14.225 1.979 10.707 1.00 0.00 C ATOM 471 C PHE A 28 -15.178 2.576 9.659 1.00 0.00 C ATOM 472 O PHE A 28 -16.003 3.450 9.963 1.00 0.00 O ATOM 473 CB PHE A 28 -12.851 2.691 10.652 1.00 0.00 C ATOM 474 CG PHE A 28 -12.937 4.155 11.066 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.017 4.498 12.411 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.995 5.175 10.121 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.146 5.813 12.799 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.133 6.488 10.508 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.209 6.805 11.846 1.00 0.00 C ATOM 0 H PHE A 28 -13.162 0.245 10.153 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.644 2.136 11.701 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.150 2.172 11.306 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.451 2.626 9.640 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -12.977 3.723 13.162 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.931 4.933 9.070 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.198 6.066 13.848 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.182 7.269 9.764 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.318 7.836 12.149 1.00 0.00 H new ATOM 489 N LEU A 29 -15.031 2.085 8.425 1.00 0.00 N ATOM 490 CA LEU A 29 -15.856 2.494 7.279 1.00 0.00 C ATOM 491 C LEU A 29 -17.348 2.207 7.529 1.00 0.00 C ATOM 492 O LEU A 29 -18.186 3.085 7.330 1.00 0.00 O ATOM 493 CB LEU A 29 -15.341 1.806 5.976 1.00 0.00 C ATOM 494 CG LEU A 29 -14.327 2.633 5.130 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.108 3.109 5.942 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.922 1.861 3.856 1.00 0.00 C ATOM 0 H LEU A 29 -14.329 1.384 8.189 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.763 3.573 7.151 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.873 0.860 6.247 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.200 1.568 5.349 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.837 3.545 4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.440 3.679 5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.443 3.741 6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.577 2.245 6.341 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.214 2.456 3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.458 0.915 4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.808 1.666 3.252 1.00 0.00 H new ATOM 508 N GLN A 30 -17.660 0.990 8.012 1.00 0.00 N ATOM 509 CA GLN A 30 -19.048 0.569 8.273 1.00 0.00 C ATOM 510 C GLN A 30 -19.637 1.379 9.434 1.00 0.00 C ATOM 511 O GLN A 30 -20.828 1.684 9.432 1.00 0.00 O ATOM 512 CB GLN A 30 -19.123 -0.966 8.544 1.00 0.00 C ATOM 513 CG GLN A 30 -18.873 -1.445 9.997 1.00 0.00 C ATOM 514 CD GLN A 30 -20.148 -1.526 10.856 1.00 0.00 C ATOM 515 OE1 GLN A 30 -21.208 -1.934 10.376 1.00 0.00 O ATOM 516 NE2 GLN A 30 -20.084 -1.027 12.066 1.00 0.00 N ATOM 0 H GLN A 30 -16.964 0.277 8.230 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.648 0.769 7.385 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.110 -1.314 8.239 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.397 -1.459 7.897 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.403 -2.428 9.969 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.167 -0.767 10.476 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.192 -0.698 12.435 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.926 -0.968 12.639 1.00 0.00 H new ATOM 525 N LYS A 31 -18.784 1.721 10.427 1.00 0.00 N ATOM 526 CA LYS A 31 -19.199 2.525 11.587 1.00 0.00 C ATOM 527 C LYS A 31 -19.715 3.885 11.130 1.00 0.00 C ATOM 528 O LYS A 31 -20.882 4.215 11.356 1.00 0.00 O ATOM 529 CB LYS A 31 -18.033 2.686 12.611 1.00 0.00 C ATOM 530 CG LYS A 31 -17.819 1.468 13.546 1.00 0.00 C ATOM 531 CD LYS A 31 -19.064 1.128 14.410 1.00 0.00 C ATOM 532 CE LYS A 31 -19.576 2.324 15.229 1.00 0.00 C ATOM 533 NZ LYS A 31 -20.779 1.990 16.025 1.00 0.00 N ATOM 0 H LYS A 31 -17.801 1.449 10.443 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.009 1.999 12.093 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.109 2.873 12.063 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.224 3.567 13.223 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.556 0.599 12.944 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.973 1.668 14.204 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.863 0.772 13.760 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.816 0.311 15.088 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.786 2.668 15.897 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.807 3.150 14.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -21.086 2.828 16.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -21.543 1.687 15.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -20.554 1.220 16.687 1.00 0.00 H new ATOM 547 N LEU A 32 -18.867 4.625 10.410 1.00 0.00 N ATOM 548 CA LEU A 32 -19.173 6.005 10.015 1.00 0.00 C ATOM 549 C LEU A 32 -20.329 6.022 8.989 1.00 0.00 C ATOM 550 O LEU A 32 -21.210 6.876 9.060 1.00 0.00 O ATOM 551 CB LEU A 32 -17.866 6.708 9.498 1.00 0.00 C ATOM 552 CG LEU A 32 -17.434 6.481 8.000 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.087 7.515 7.043 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.889 6.471 7.843 1.00 0.00 C ATOM 0 H LEU A 32 -17.959 4.291 10.087 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.520 6.578 10.875 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -17.984 7.781 9.650 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.042 6.385 10.134 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.802 5.496 7.714 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.761 7.321 6.021 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.172 7.429 7.101 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.786 8.521 7.335 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.631 6.312 6.796 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.483 7.426 8.176 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.467 5.668 8.447 1.00 0.00 H new ATOM 566 N ALA A 33 -20.322 5.023 8.072 1.00 0.00 N ATOM 567 CA ALA A 33 -21.266 4.947 6.941 1.00 0.00 C ATOM 568 C ALA A 33 -22.687 4.623 7.414 1.00 0.00 C ATOM 569 O ALA A 33 -23.644 5.291 7.018 1.00 0.00 O ATOM 570 CB ALA A 33 -20.804 3.897 5.917 1.00 0.00 C ATOM 0 H ALA A 33 -19.659 4.249 8.100 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.281 5.927 6.465 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.514 3.857 5.091 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.820 4.169 5.536 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.750 2.920 6.397 1.00 0.00 H new ATOM 576 N LYS A 34 -22.831 3.580 8.246 1.00 0.00 N ATOM 577 CA LYS A 34 -24.153 3.154 8.748 1.00 0.00 C ATOM 578 C LYS A 34 -24.763 4.204 9.702 1.00 0.00 C ATOM 579 O LYS A 34 -25.989 4.340 9.779 1.00 0.00 O ATOM 580 CB LYS A 34 -24.076 1.751 9.408 1.00 0.00 C ATOM 581 CG LYS A 34 -23.715 0.609 8.425 1.00 0.00 C ATOM 582 CD LYS A 34 -23.904 -0.819 9.007 1.00 0.00 C ATOM 583 CE LYS A 34 -25.375 -1.205 9.310 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.941 -0.508 10.503 1.00 0.00 N ATOM 0 H LYS A 34 -22.053 3.015 8.586 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.823 3.075 7.892 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.334 1.777 10.206 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.036 1.526 9.872 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.329 0.708 7.530 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.677 0.728 8.114 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.491 -1.541 8.303 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -23.324 -0.902 9.926 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.989 -0.975 8.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.435 -2.282 9.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.470 -1.189 11.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -25.168 -0.100 11.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -26.580 0.251 10.191 1.00 0.00 H new ATOM 598 N GLU A 35 -23.901 4.964 10.414 1.00 0.00 N ATOM 599 CA GLU A 35 -24.346 6.131 11.216 1.00 0.00 C ATOM 600 C GLU A 35 -24.791 7.286 10.293 1.00 0.00 C ATOM 601 O GLU A 35 -25.670 8.078 10.661 1.00 0.00 O ATOM 602 CB GLU A 35 -23.231 6.601 12.189 1.00 0.00 C ATOM 603 CG GLU A 35 -22.865 5.580 13.292 1.00 0.00 C ATOM 604 CD GLU A 35 -24.050 5.192 14.195 1.00 0.00 C ATOM 605 OE1 GLU A 35 -24.389 5.973 15.113 1.00 0.00 O ATOM 606 OE2 GLU A 35 -24.658 4.113 13.995 1.00 0.00 O ATOM 0 H GLU A 35 -22.896 4.793 10.451 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.202 5.821 11.816 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.335 6.828 11.611 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.549 7.530 12.663 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.467 4.680 12.824 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.070 5.996 13.910 1.00 0.00 H new ATOM 613 N SER A 36 -24.186 7.365 9.093 1.00 0.00 N ATOM 614 CA SER A 36 -24.576 8.340 8.047 1.00 0.00 C ATOM 615 C SER A 36 -25.930 7.976 7.405 1.00 0.00 C ATOM 616 O SER A 36 -26.609 8.850 6.846 1.00 0.00 O ATOM 617 CB SER A 36 -23.478 8.410 6.961 1.00 0.00 C ATOM 618 OG SER A 36 -22.254 8.883 7.501 1.00 0.00 O ATOM 0 H SER A 36 -23.414 6.758 8.818 1.00 0.00 H new ATOM 0 HA SER A 36 -24.686 9.315 8.522 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.329 7.422 6.526 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.801 9.068 6.154 1.00 0.00 H new ATOM 0 HG SER A 36 -21.871 8.200 8.091 1.00 0.00 H new ATOM 624 N GLY A 37 -26.318 6.694 7.494 1.00 0.00 N ATOM 625 CA GLY A 37 -27.595 6.213 6.945 1.00 0.00 C ATOM 626 C GLY A 37 -27.419 5.232 5.789 1.00 0.00 C ATOM 627 O GLY A 37 -28.335 5.052 4.974 1.00 0.00 O ATOM 0 H GLY A 37 -25.761 5.968 7.944 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.166 5.731 7.739 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.181 7.066 6.603 1.00 0.00 H new ATOM 631 N PHE A 38 -26.233 4.601 5.715 1.00 0.00 N ATOM 632 CA PHE A 38 -25.939 3.540 4.735 1.00 0.00 C ATOM 633 C PHE A 38 -26.697 2.262 5.136 1.00 0.00 C ATOM 634 O PHE A 38 -26.383 1.638 6.159 1.00 0.00 O ATOM 635 CB PHE A 38 -24.413 3.288 4.662 1.00 0.00 C ATOM 636 CG PHE A 38 -23.990 2.202 3.673 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.186 2.370 2.302 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.405 1.010 4.109 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.811 1.387 1.402 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.031 0.035 3.208 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.236 0.221 1.855 1.00 0.00 C ATOM 0 H PHE A 38 -25.451 4.813 6.334 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.270 3.849 3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.917 4.220 4.391 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.056 3.015 5.655 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.637 3.281 1.937 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.244 0.850 5.165 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -23.970 1.535 0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.576 -0.878 3.562 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.946 -0.547 1.153 1.00 0.00 H new ATOM 651 N ASP A 39 -27.704 1.909 4.330 1.00 0.00 N ATOM 652 CA ASP A 39 -28.625 0.789 4.612 1.00 0.00 C ATOM 653 C ASP A 39 -28.023 -0.558 4.181 1.00 0.00 C ATOM 654 O ASP A 39 -28.331 -1.608 4.772 1.00 0.00 O ATOM 655 CB ASP A 39 -29.975 1.030 3.884 1.00 0.00 C ATOM 656 CG ASP A 39 -31.072 0.001 4.240 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.768 0.186 5.266 1.00 0.00 O ATOM 658 OD2 ASP A 39 -31.263 -0.980 3.488 1.00 0.00 O ATOM 0 H ASP A 39 -27.909 2.393 3.456 1.00 0.00 H new ATOM 0 HA ASP A 39 -28.792 0.747 5.688 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.335 2.029 4.129 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -29.805 1.007 2.808 1.00 0.00 H new ATOM 663 N GLY A 40 -27.154 -0.514 3.149 1.00 0.00 N ATOM 664 CA GLY A 40 -26.551 -1.720 2.568 1.00 0.00 C ATOM 665 C GLY A 40 -25.488 -2.360 3.464 1.00 0.00 C ATOM 666 O GLY A 40 -25.262 -1.917 4.600 1.00 0.00 O ATOM 0 H GLY A 40 -26.856 0.353 2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.336 -2.450 2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.102 -1.466 1.608 1.00 0.00 H new ATOM 670 N GLU A 41 -24.825 -3.401 2.943 1.00 0.00 N ATOM 671 CA GLU A 41 -23.769 -4.142 3.656 1.00 0.00 C ATOM 672 C GLU A 41 -22.394 -3.514 3.346 1.00 0.00 C ATOM 673 O GLU A 41 -22.172 -2.997 2.237 1.00 0.00 O ATOM 674 CB GLU A 41 -23.795 -5.649 3.253 1.00 0.00 C ATOM 675 CG GLU A 41 -23.270 -5.975 1.834 1.00 0.00 C ATOM 676 CD GLU A 41 -23.490 -7.438 1.439 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.687 -8.297 1.847 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.475 -7.742 0.730 1.00 0.00 O ATOM 0 H GLU A 41 -25.007 -3.758 2.005 1.00 0.00 H new ATOM 0 HA GLU A 41 -23.949 -4.078 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.203 -6.210 3.977 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.821 -6.009 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -23.768 -5.330 1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.205 -5.747 1.785 1.00 0.00 H new ATOM 685 N LEU A 42 -21.477 -3.561 4.330 1.00 0.00 N ATOM 686 CA LEU A 42 -20.129 -2.968 4.206 1.00 0.00 C ATOM 687 C LEU A 42 -19.231 -3.756 3.234 1.00 0.00 C ATOM 688 O LEU A 42 -18.247 -3.212 2.712 1.00 0.00 O ATOM 689 CB LEU A 42 -19.425 -2.826 5.575 1.00 0.00 C ATOM 690 CG LEU A 42 -19.279 -4.126 6.446 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.927 -4.148 7.188 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.451 -4.268 7.447 1.00 0.00 C ATOM 0 H LEU A 42 -21.647 -4.009 5.231 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.283 -1.970 3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.428 -2.422 5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -19.971 -2.087 6.161 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.310 -4.979 5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.853 -5.058 7.783 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.114 -4.121 6.463 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.858 -3.280 7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.320 -5.177 8.034 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.467 -3.405 8.113 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.392 -4.322 6.900 1.00 0.00 H new ATOM 704 N ALA A 43 -19.587 -5.024 2.985 1.00 0.00 N ATOM 705 CA ALA A 43 -18.934 -5.869 1.961 1.00 0.00 C ATOM 706 C ALA A 43 -19.140 -5.282 0.544 1.00 0.00 C ATOM 707 O ALA A 43 -18.334 -5.516 -0.363 1.00 0.00 O ATOM 708 CB ALA A 43 -19.508 -7.290 2.030 1.00 0.00 C ATOM 0 H ALA A 43 -20.338 -5.499 3.487 1.00 0.00 H new ATOM 0 HA ALA A 43 -17.863 -5.896 2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.028 -7.913 1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.323 -7.709 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.582 -7.258 1.844 1.00 0.00 H new ATOM 714 N ASP A 44 -20.236 -4.524 0.386 1.00 0.00 N ATOM 715 CA ASP A 44 -20.618 -3.878 -0.887 1.00 0.00 C ATOM 716 C ASP A 44 -20.360 -2.352 -0.822 1.00 0.00 C ATOM 717 O ASP A 44 -20.464 -1.655 -1.845 1.00 0.00 O ATOM 718 CB ASP A 44 -22.118 -4.190 -1.179 1.00 0.00 C ATOM 719 CG ASP A 44 -22.627 -3.628 -2.521 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.198 -4.127 -3.583 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.446 -2.677 -2.525 1.00 0.00 O ATOM 0 H ASP A 44 -20.892 -4.338 1.145 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.009 -4.273 -1.700 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.262 -5.270 -1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.727 -3.782 -0.372 1.00 0.00 H new ATOM 726 N LEU A 45 -19.991 -1.847 0.386 1.00 0.00 N ATOM 727 CA LEU A 45 -19.748 -0.408 0.635 1.00 0.00 C ATOM 728 C LEU A 45 -18.652 0.132 -0.297 1.00 0.00 C ATOM 729 O LEU A 45 -17.479 -0.241 -0.170 1.00 0.00 O ATOM 730 CB LEU A 45 -19.349 -0.190 2.122 1.00 0.00 C ATOM 731 CG LEU A 45 -19.033 1.269 2.569 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.208 2.245 2.314 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.576 1.307 4.045 1.00 0.00 C ATOM 0 H LEU A 45 -19.855 -2.430 1.212 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.667 0.140 0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.158 -0.567 2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.473 -0.804 2.330 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.209 1.617 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.929 3.245 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.438 2.267 1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.085 1.911 2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.361 2.336 4.333 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.367 0.909 4.681 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.677 0.702 4.163 1.00 0.00 H new ATOM 745 N THR A 46 -19.064 0.977 -1.256 1.00 0.00 N ATOM 746 CA THR A 46 -18.149 1.618 -2.200 1.00 0.00 C ATOM 747 C THR A 46 -17.364 2.725 -1.482 1.00 0.00 C ATOM 748 O THR A 46 -17.964 3.542 -0.771 1.00 0.00 O ATOM 749 CB THR A 46 -18.910 2.213 -3.427 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.888 3.164 -2.985 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.598 1.119 -4.264 1.00 0.00 C ATOM 0 H THR A 46 -20.042 1.232 -1.394 1.00 0.00 H new ATOM 0 HA THR A 46 -17.461 0.859 -2.574 1.00 0.00 H new ATOM 0 HB THR A 46 -18.172 2.706 -4.060 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.359 3.533 -3.761 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.115 1.577 -5.107 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.849 0.419 -4.635 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.318 0.585 -3.644 1.00 0.00 H new ATOM 759 N ASP A 47 -16.036 2.746 -1.689 1.00 0.00 N ATOM 760 CA ASP A 47 -15.133 3.717 -1.050 1.00 0.00 C ATOM 761 C ASP A 47 -15.525 5.160 -1.403 1.00 0.00 C ATOM 762 O ASP A 47 -15.346 6.055 -0.596 1.00 0.00 O ATOM 763 CB ASP A 47 -13.671 3.438 -1.445 1.00 0.00 C ATOM 764 CG ASP A 47 -13.228 2.019 -1.070 1.00 0.00 C ATOM 765 OD1 ASP A 47 -12.835 1.783 0.098 1.00 0.00 O ATOM 766 OD2 ASP A 47 -13.303 1.119 -1.938 1.00 0.00 O ATOM 0 H ASP A 47 -15.558 2.089 -2.305 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.228 3.602 0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.554 3.581 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.020 4.161 -0.954 1.00 0.00 H new ATOM 771 N ASP A 48 -16.113 5.344 -2.600 1.00 0.00 N ATOM 772 CA ASP A 48 -16.607 6.651 -3.091 1.00 0.00 C ATOM 773 C ASP A 48 -17.580 7.331 -2.094 1.00 0.00 C ATOM 774 O ASP A 48 -17.528 8.555 -1.913 1.00 0.00 O ATOM 775 CB ASP A 48 -17.298 6.468 -4.463 1.00 0.00 C ATOM 776 CG ASP A 48 -17.812 7.792 -5.058 1.00 0.00 C ATOM 777 OD1 ASP A 48 -16.982 8.609 -5.512 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.043 8.024 -5.078 1.00 0.00 O ATOM 0 H ASP A 48 -16.262 4.583 -3.263 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.743 7.307 -3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -16.595 6.011 -5.160 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.133 5.776 -4.354 1.00 0.00 H new ATOM 783 N ILE A 49 -18.460 6.528 -1.458 1.00 0.00 N ATOM 784 CA ILE A 49 -19.416 7.030 -0.441 1.00 0.00 C ATOM 785 C ILE A 49 -18.661 7.669 0.741 1.00 0.00 C ATOM 786 O ILE A 49 -18.964 8.792 1.164 1.00 0.00 O ATOM 787 CB ILE A 49 -20.374 5.888 0.082 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.261 5.341 -1.082 1.00 0.00 C ATOM 789 CG2 ILE A 49 -21.254 6.367 1.271 1.00 0.00 C ATOM 790 CD1 ILE A 49 -22.197 4.188 -0.706 1.00 0.00 C ATOM 0 H ILE A 49 -18.530 5.525 -1.630 1.00 0.00 H new ATOM 0 HA ILE A 49 -20.034 7.787 -0.924 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.746 5.078 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.862 6.161 -1.475 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.608 5.009 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.897 5.551 1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.613 6.678 2.096 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.869 7.208 0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.768 3.882 -1.583 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.609 3.345 -0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.882 4.516 0.076 1.00 0.00 H new ATOM 802 N LEU A 50 -17.631 6.960 1.217 1.00 0.00 N ATOM 803 CA LEU A 50 -16.827 7.395 2.366 1.00 0.00 C ATOM 804 C LEU A 50 -16.056 8.661 1.998 1.00 0.00 C ATOM 805 O LEU A 50 -16.226 9.685 2.632 1.00 0.00 O ATOM 806 CB LEU A 50 -15.827 6.303 2.829 1.00 0.00 C ATOM 807 CG LEU A 50 -16.421 4.954 3.317 1.00 0.00 C ATOM 808 CD1 LEU A 50 -17.498 5.138 4.392 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.923 4.094 2.166 1.00 0.00 C ATOM 0 H LEU A 50 -17.331 6.070 0.818 1.00 0.00 H new ATOM 0 HA LEU A 50 -17.512 7.590 3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -15.149 6.093 2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.224 6.718 3.637 1.00 0.00 H new ATOM 0 HG LEU A 50 -15.597 4.416 3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -17.878 4.163 4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -17.067 5.645 5.255 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -18.315 5.737 3.990 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -17.329 3.162 2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.703 4.630 1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -16.097 3.874 1.489 1.00 0.00 H new ATOM 821 N ILE A 51 -15.268 8.564 0.916 1.00 0.00 N ATOM 822 CA ILE A 51 -14.401 9.646 0.412 1.00 0.00 C ATOM 823 C ILE A 51 -15.189 10.976 0.310 1.00 0.00 C ATOM 824 O ILE A 51 -14.778 11.979 0.882 1.00 0.00 O ATOM 825 CB ILE A 51 -13.720 9.218 -0.964 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.421 8.353 -0.743 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.386 10.432 -1.866 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.542 7.156 0.189 1.00 0.00 C ATOM 0 H ILE A 51 -15.213 7.715 0.354 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.592 9.819 1.122 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.464 8.607 -1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.083 7.994 -1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.640 9.007 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.924 10.083 -2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.302 10.974 -2.101 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.696 11.095 -1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.580 6.647 0.254 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.841 7.496 1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.291 6.467 -0.200 1.00 0.00 H new ATOM 840 N TYR A 52 -16.364 10.920 -0.337 1.00 0.00 N ATOM 841 CA TYR A 52 -17.314 12.055 -0.444 1.00 0.00 C ATOM 842 C TYR A 52 -17.642 12.691 0.936 1.00 0.00 C ATOM 843 O TYR A 52 -17.441 13.894 1.136 1.00 0.00 O ATOM 844 CB TYR A 52 -18.616 11.582 -1.141 1.00 0.00 C ATOM 845 CG TYR A 52 -19.682 12.683 -1.312 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.539 13.680 -2.279 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.815 12.734 -0.495 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.485 14.677 -2.420 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.757 13.726 -0.636 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.591 14.694 -1.596 1.00 0.00 C ATOM 851 OH TYR A 52 -22.538 15.687 -1.734 1.00 0.00 O ATOM 0 H TYR A 52 -16.691 10.077 -0.809 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.833 12.829 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.363 11.182 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.046 10.763 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.675 13.672 -2.927 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.954 11.978 0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.359 15.441 -3.173 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.625 13.744 0.006 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.252 15.551 -1.077 1.00 0.00 H new ATOM 861 N HIS A 53 -18.118 11.856 1.873 1.00 0.00 N ATOM 862 CA HIS A 53 -18.579 12.304 3.210 1.00 0.00 C ATOM 863 C HIS A 53 -17.408 12.848 4.064 1.00 0.00 C ATOM 864 O HIS A 53 -17.560 13.835 4.790 1.00 0.00 O ATOM 865 CB HIS A 53 -19.316 11.149 3.946 1.00 0.00 C ATOM 866 CG HIS A 53 -20.715 10.859 3.435 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.163 10.454 2.220 1.00 0.00 N flip ATOM 868 CD2 HIS A 53 -21.838 10.955 4.228 1.00 0.00 C flip ATOM 869 CE1 HIS A 53 -22.525 10.319 2.305 1.00 0.00 C flip ATOM 870 NE2 HIS A 53 -22.905 10.625 3.528 1.00 0.00 N flip ATOM 0 H HIS A 53 -18.197 10.849 1.731 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.281 13.125 3.064 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.718 10.242 3.860 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -19.375 11.392 5.007 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -20.591 10.281 1.394 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.843 11.255 5.265 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -23.178 10.012 1.501 1.00 0.00 H new ATOM 879 N LEU A 54 -16.239 12.225 3.920 1.00 0.00 N ATOM 880 CA LEU A 54 -15.029 12.566 4.682 1.00 0.00 C ATOM 881 C LEU A 54 -14.411 13.869 4.158 1.00 0.00 C ATOM 882 O LEU A 54 -13.775 14.596 4.912 1.00 0.00 O ATOM 883 CB LEU A 54 -14.001 11.390 4.640 1.00 0.00 C ATOM 884 CG LEU A 54 -14.179 10.245 5.695 1.00 0.00 C ATOM 885 CD1 LEU A 54 -13.924 10.749 7.123 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.551 9.563 5.603 1.00 0.00 C ATOM 0 H LEU A 54 -16.099 11.458 3.263 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.308 12.725 5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.040 10.943 3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.002 11.810 4.762 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.427 9.493 5.454 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.056 9.928 7.828 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -12.906 11.131 7.198 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -14.629 11.547 7.359 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.619 8.778 6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.336 10.300 5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.674 9.126 4.612 1.00 0.00 H new ATOM 898 N LYS A 55 -14.627 14.155 2.864 1.00 0.00 N ATOM 899 CA LYS A 55 -14.198 15.414 2.236 1.00 0.00 C ATOM 900 C LYS A 55 -15.059 16.595 2.716 1.00 0.00 C ATOM 901 O LYS A 55 -14.556 17.709 2.885 1.00 0.00 O ATOM 902 CB LYS A 55 -14.260 15.288 0.695 1.00 0.00 C ATOM 903 CG LYS A 55 -13.138 14.414 0.082 1.00 0.00 C ATOM 904 CD LYS A 55 -13.201 14.307 -1.464 1.00 0.00 C ATOM 905 CE LYS A 55 -14.594 13.932 -1.995 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.601 13.723 -3.469 1.00 0.00 N ATOM 0 H LYS A 55 -15.104 13.520 2.224 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.168 15.610 2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.226 14.868 0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.208 16.285 0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.171 14.827 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.196 13.413 0.509 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.899 15.260 -1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.480 13.561 -1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.936 13.023 -1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.302 14.720 -1.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.561 13.472 -3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.300 14.597 -3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.946 12.953 -3.714 1.00 0.00 H new ATOM 920 N MET A 56 -16.367 16.338 2.921 1.00 0.00 N ATOM 921 CA MET A 56 -17.309 17.357 3.431 1.00 0.00 C ATOM 922 C MET A 56 -16.957 17.781 4.876 1.00 0.00 C ATOM 923 O MET A 56 -17.012 18.972 5.204 1.00 0.00 O ATOM 924 CB MET A 56 -18.780 16.859 3.356 1.00 0.00 C ATOM 925 CG MET A 56 -19.285 16.553 1.934 1.00 0.00 C ATOM 926 SD MET A 56 -21.079 16.306 1.843 1.00 0.00 S ATOM 927 CE MET A 56 -21.344 14.942 2.977 1.00 0.00 C ATOM 0 H MET A 56 -16.797 15.431 2.741 1.00 0.00 H new ATOM 0 HA MET A 56 -17.212 18.231 2.787 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.875 15.958 3.962 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.428 17.614 3.802 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.005 17.373 1.273 1.00 0.00 H new ATOM 0 HG3 MET A 56 -18.784 15.659 1.563 1.00 0.00 H new ATOM 0 HE1 MET A 56 -22.322 15.045 3.448 1.00 0.00 H new ATOM 0 HE2 MET A 56 -21.302 14.000 2.430 1.00 0.00 H new ATOM 0 HE3 MET A 56 -20.569 14.951 3.744 1.00 0.00 H new