USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 424 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 ASN : amide:sc= -0.469 K(o=-0.5,f=-17!) USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= -0.0281 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0431 USER MOD Single : A 20 THR OG1 : rot -113:sc= -2.17! USER MOD Single : A 23 CYS SG : rot -160:sc= -1.36 USER MOD Single : A 27 THR OG1 : rot -110:sc= -0.507 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 34:sc= 0.826! USER MOD Single : A 43 MET CE :methyl -162:sc= -1.21 (180deg=-3.16!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS :FLIP no HD1:sc= 0.0755 F(o=-2.6,f=0.076) USER MOD ----------------------------------------------------------------- ATOM 120 N PRO A 11 -5.567 -10.180 -6.003 1.00 0.00 N ATOM 121 CA PRO A 11 -6.715 -9.836 -5.159 1.00 0.00 C ATOM 122 C PRO A 11 -7.841 -10.858 -5.267 1.00 0.00 C ATOM 123 O PRO A 11 -7.871 -11.669 -6.193 1.00 0.00 O ATOM 124 CB PRO A 11 -7.167 -8.482 -5.711 1.00 0.00 C ATOM 125 CG PRO A 11 -6.699 -8.474 -7.126 1.00 0.00 C ATOM 126 CD PRO A 11 -5.417 -9.259 -7.142 1.00 0.00 C ATOM 0 HA PRO A 11 -6.452 -9.815 -4.101 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.250 -8.372 -5.652 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.731 -7.658 -5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.441 -8.925 -7.785 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.537 -7.455 -7.478 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.288 -9.798 -8.080 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.548 -8.612 -7.024 1.00 0.00 H new ATOM 134 N VAL A 12 -8.767 -10.815 -4.314 1.00 0.00 N ATOM 135 CA VAL A 12 -9.896 -11.737 -4.303 1.00 0.00 C ATOM 136 C VAL A 12 -11.205 -11.007 -4.583 1.00 0.00 C ATOM 137 O VAL A 12 -12.168 -11.601 -5.065 1.00 0.00 O ATOM 138 CB VAL A 12 -10.009 -12.470 -2.953 1.00 0.00 C ATOM 139 CG1 VAL A 12 -8.772 -13.319 -2.702 1.00 0.00 C ATOM 140 CG2 VAL A 12 -10.222 -11.475 -1.823 1.00 0.00 C ATOM 0 H VAL A 12 -8.757 -10.151 -3.540 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.715 -12.468 -5.091 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.874 -13.133 -2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.869 -13.829 -1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.670 -14.057 -3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.889 -12.680 -2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.300 -12.010 -0.877 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.379 -10.785 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.140 -10.915 -2.000 1.00 0.00 H new ATOM 150 N ALA A 13 -11.231 -9.713 -4.278 1.00 0.00 N ATOM 151 CA ALA A 13 -12.420 -8.900 -4.500 1.00 0.00 C ATOM 152 C ALA A 13 -12.067 -7.418 -4.567 1.00 0.00 C ATOM 153 O ALA A 13 -11.153 -6.955 -3.885 1.00 0.00 O ATOM 154 CB ALA A 13 -13.443 -9.152 -3.402 1.00 0.00 C ATOM 0 H ALA A 13 -10.442 -9.206 -3.877 1.00 0.00 H new ATOM 0 HA ALA A 13 -12.853 -9.187 -5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -14.326 -8.538 -3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -13.726 -10.205 -3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -13.010 -8.894 -2.435 1.00 0.00 H new ATOM 160 N THR A 14 -12.798 -6.678 -5.396 1.00 0.00 N ATOM 161 CA THR A 14 -12.561 -5.249 -5.554 1.00 0.00 C ATOM 162 C THR A 14 -13.872 -4.471 -5.557 1.00 0.00 C ATOM 163 O THR A 14 -14.848 -4.884 -6.182 1.00 0.00 O ATOM 164 CB THR A 14 -11.795 -4.947 -6.856 1.00 0.00 C ATOM 165 OG1 THR A 14 -10.624 -5.767 -6.937 1.00 0.00 O ATOM 166 CG2 THR A 14 -11.398 -3.480 -6.923 1.00 0.00 C ATOM 0 H THR A 14 -13.559 -7.045 -5.968 1.00 0.00 H new ATOM 0 HA THR A 14 -11.956 -4.933 -4.704 1.00 0.00 H new ATOM 0 HB THR A 14 -12.452 -5.168 -7.697 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.144 -5.570 -7.768 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.858 -3.291 -7.851 1.00 0.00 H new ATOM 0 HG22 THR A 14 -12.293 -2.859 -6.891 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.757 -3.237 -6.075 1.00 0.00 H new ATOM 174 N ALA A 15 -13.886 -3.342 -4.855 1.00 0.00 N ATOM 175 CA ALA A 15 -15.077 -2.505 -4.779 1.00 0.00 C ATOM 176 C ALA A 15 -14.708 -1.026 -4.758 1.00 0.00 C ATOM 177 O ALA A 15 -13.888 -0.577 -3.957 1.00 0.00 O ATOM 178 CB ALA A 15 -15.897 -2.864 -3.549 1.00 0.00 C ATOM 0 H ALA A 15 -13.086 -2.986 -4.331 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.678 -2.690 -5.669 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.783 -2.231 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -16.200 -3.909 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.296 -2.709 -2.653 1.00 0.00 H new ATOM 184 N PRO A 16 -15.325 -0.248 -5.660 1.00 0.00 N ATOM 185 CA PRO A 16 -15.077 1.193 -5.765 1.00 0.00 C ATOM 186 C PRO A 16 -15.633 1.965 -4.574 1.00 0.00 C ATOM 187 O PRO A 16 -16.810 1.840 -4.236 1.00 0.00 O ATOM 188 CB PRO A 16 -15.813 1.587 -7.048 1.00 0.00 C ATOM 189 CG PRO A 16 -16.882 0.561 -7.202 1.00 0.00 C ATOM 190 CD PRO A 16 -16.314 -0.716 -6.646 1.00 0.00 C ATOM 0 HA PRO A 16 -14.012 1.423 -5.781 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.234 2.589 -6.971 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.140 1.589 -7.906 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -17.784 0.854 -6.664 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -17.160 0.441 -8.249 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -17.085 -1.330 -6.181 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.850 -1.322 -7.424 1.00 0.00 H new ATOM 198 N ILE A 17 -14.778 2.763 -3.941 1.00 0.00 N ATOM 199 CA ILE A 17 -15.186 3.556 -2.788 1.00 0.00 C ATOM 200 C ILE A 17 -16.040 4.745 -3.214 1.00 0.00 C ATOM 201 O ILE A 17 -15.735 5.448 -4.178 1.00 0.00 O ATOM 202 CB ILE A 17 -13.967 4.070 -2.000 1.00 0.00 C ATOM 203 CG1 ILE A 17 -13.169 2.896 -1.429 1.00 0.00 C ATOM 204 CG2 ILE A 17 -14.412 5.006 -0.887 1.00 0.00 C ATOM 205 CD1 ILE A 17 -12.290 3.275 -0.258 1.00 0.00 C ATOM 0 H ILE A 17 -13.800 2.877 -4.207 1.00 0.00 H new ATOM 0 HA ILE A 17 -15.774 2.901 -2.145 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.322 4.627 -2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.862 2.115 -1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.547 2.472 -2.218 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.539 5.361 -0.339 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.941 5.857 -1.317 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.075 4.472 -0.206 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.754 2.394 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -11.573 4.034 -0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.908 3.671 0.548 1.00 0.00 H new ATOM 217 N PRO A 18 -17.137 4.979 -2.477 1.00 0.00 N ATOM 218 CA PRO A 18 -18.057 6.085 -2.758 1.00 0.00 C ATOM 219 C PRO A 18 -17.440 7.445 -2.449 1.00 0.00 C ATOM 220 O PRO A 18 -16.910 7.665 -1.361 1.00 0.00 O ATOM 221 CB PRO A 18 -19.238 5.810 -1.823 1.00 0.00 C ATOM 222 CG PRO A 18 -18.659 5.013 -0.706 1.00 0.00 C ATOM 223 CD PRO A 18 -17.562 4.183 -1.314 1.00 0.00 C ATOM 0 HA PRO A 18 -18.331 6.129 -3.812 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -19.680 6.738 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -20.028 5.260 -2.334 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -18.268 5.664 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -19.417 4.380 -0.244 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -16.742 4.026 -0.613 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -17.921 3.198 -1.611 1.00 0.00 H new ATOM 231 N GLY A 19 -17.513 8.356 -3.415 1.00 0.00 N ATOM 232 CA GLY A 19 -16.958 9.684 -3.226 1.00 0.00 C ATOM 233 C GLY A 19 -15.525 9.787 -3.711 1.00 0.00 C ATOM 234 O GLY A 19 -15.179 10.704 -4.458 1.00 0.00 O ATOM 0 H GLY A 19 -17.946 8.198 -4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -17.572 10.410 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -17.000 9.945 -2.169 1.00 0.00 H new ATOM 238 N THR A 20 -14.688 8.846 -3.286 1.00 0.00 N ATOM 239 CA THR A 20 -13.285 8.837 -3.679 1.00 0.00 C ATOM 240 C THR A 20 -13.039 7.852 -4.816 1.00 0.00 C ATOM 241 O THR A 20 -13.689 6.811 -4.920 1.00 0.00 O ATOM 242 CB THR A 20 -12.372 8.472 -2.493 1.00 0.00 C ATOM 243 OG1 THR A 20 -12.171 7.055 -2.446 1.00 0.00 O ATOM 244 CG2 THR A 20 -12.975 8.948 -1.180 1.00 0.00 C ATOM 0 H THR A 20 -14.958 8.080 -2.669 1.00 0.00 H new ATOM 0 HA THR A 20 -13.045 9.845 -4.017 1.00 0.00 H new ATOM 0 HB THR A 20 -11.413 8.969 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.597 6.691 -1.642 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.313 8.679 -0.357 1.00 0.00 H new ATOM 0 HG22 THR A 20 -13.098 10.031 -1.208 1.00 0.00 H new ATOM 0 HG23 THR A 20 -13.946 8.476 -1.033 1.00 0.00 H new ATOM 252 N PRO A 21 -12.078 8.185 -5.691 1.00 0.00 N ATOM 253 CA PRO A 21 -11.724 7.341 -6.837 1.00 0.00 C ATOM 254 C PRO A 21 -11.028 6.052 -6.414 1.00 0.00 C ATOM 255 O PRO A 21 -10.678 5.221 -7.252 1.00 0.00 O ATOM 256 CB PRO A 21 -10.769 8.224 -7.645 1.00 0.00 C ATOM 257 CG PRO A 21 -10.185 9.163 -6.647 1.00 0.00 C ATOM 258 CD PRO A 21 -11.264 9.410 -5.629 1.00 0.00 C ATOM 0 HA PRO A 21 -12.604 7.019 -7.394 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.995 7.629 -8.130 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.297 8.762 -8.432 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.299 8.734 -6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.876 10.094 -7.122 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.849 9.567 -4.633 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.851 10.295 -5.873 1.00 0.00 H new ATOM 266 N TRP A 22 -10.831 5.892 -5.110 1.00 0.00 N ATOM 267 CA TRP A 22 -10.177 4.703 -4.576 1.00 0.00 C ATOM 268 C TRP A 22 -11.101 3.492 -4.654 1.00 0.00 C ATOM 269 O TRP A 22 -12.322 3.635 -4.724 1.00 0.00 O ATOM 270 CB TRP A 22 -9.746 4.939 -3.128 1.00 0.00 C ATOM 271 CG TRP A 22 -8.588 5.881 -2.999 1.00 0.00 C ATOM 272 CD1 TRP A 22 -8.647 7.228 -2.782 1.00 0.00 C ATOM 273 CD2 TRP A 22 -7.198 5.547 -3.080 1.00 0.00 C ATOM 274 NE1 TRP A 22 -7.378 7.751 -2.724 1.00 0.00 N ATOM 275 CE2 TRP A 22 -6.472 6.740 -2.903 1.00 0.00 C ATOM 276 CE3 TRP A 22 -6.497 4.355 -3.284 1.00 0.00 C ATOM 277 CZ2 TRP A 22 -5.080 6.774 -2.925 1.00 0.00 C ATOM 278 CZ3 TRP A 22 -5.116 4.391 -3.306 1.00 0.00 C ATOM 279 CH2 TRP A 22 -4.419 5.593 -3.126 1.00 0.00 C ATOM 0 H TRP A 22 -11.115 6.571 -4.403 1.00 0.00 H new ATOM 0 HA TRP A 22 -9.293 4.502 -5.182 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -10.591 5.334 -2.565 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -9.480 3.984 -2.675 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -9.558 7.798 -2.672 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.148 8.733 -2.572 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -7.025 3.423 -3.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -4.541 7.700 -2.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.564 3.476 -3.465 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.339 5.587 -3.146 1.00 0.00 H new ATOM 290 N CYS A 23 -10.511 2.302 -4.642 1.00 0.00 N ATOM 291 CA CYS A 23 -11.283 1.066 -4.711 1.00 0.00 C ATOM 292 C CYS A 23 -10.721 0.020 -3.754 1.00 0.00 C ATOM 293 O CYS A 23 -9.594 -0.447 -3.919 1.00 0.00 O ATOM 294 CB CYS A 23 -11.283 0.520 -6.140 1.00 0.00 C ATOM 295 SG CYS A 23 -11.649 1.760 -7.404 1.00 0.00 S ATOM 0 H CYS A 23 -9.502 2.167 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.308 1.289 -4.415 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.308 0.080 -6.349 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.017 -0.283 -6.211 1.00 0.00 H new ATOM 0 HG CYS A 23 -12.039 1.167 -8.493 1.00 0.00 H new ATOM 301 N VAL A 24 -11.514 -0.344 -2.751 1.00 0.00 N ATOM 302 CA VAL A 24 -11.097 -1.334 -1.766 1.00 0.00 C ATOM 303 C VAL A 24 -10.881 -2.697 -2.415 1.00 0.00 C ATOM 304 O VAL A 24 -11.805 -3.279 -2.984 1.00 0.00 O ATOM 305 CB VAL A 24 -12.134 -1.474 -0.636 1.00 0.00 C ATOM 306 CG1 VAL A 24 -11.735 -2.588 0.320 1.00 0.00 C ATOM 307 CG2 VAL A 24 -12.293 -0.156 0.106 1.00 0.00 C ATOM 0 H VAL A 24 -12.450 0.033 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.156 -0.983 -1.343 1.00 0.00 H new ATOM 0 HB VAL A 24 -13.095 -1.735 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.479 -2.672 1.112 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.676 -3.531 -0.224 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -10.763 -2.361 0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.029 -0.273 0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -11.336 0.136 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -12.628 0.614 -0.589 1.00 0.00 H new ATOM 317 N VAL A 25 -9.655 -3.202 -2.325 1.00 0.00 N ATOM 318 CA VAL A 25 -9.317 -4.498 -2.901 1.00 0.00 C ATOM 319 C VAL A 25 -8.811 -5.460 -1.832 1.00 0.00 C ATOM 320 O VAL A 25 -7.892 -5.139 -1.079 1.00 0.00 O ATOM 321 CB VAL A 25 -8.248 -4.361 -4.001 1.00 0.00 C ATOM 322 CG1 VAL A 25 -8.000 -5.702 -4.675 1.00 0.00 C ATOM 323 CG2 VAL A 25 -8.663 -3.312 -5.021 1.00 0.00 C ATOM 0 H VAL A 25 -8.879 -2.733 -1.858 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.231 -4.897 -3.341 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.316 -4.036 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.242 -5.585 -5.449 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.654 -6.423 -3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.926 -6.060 -5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.895 -3.229 -5.790 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.607 -3.605 -5.480 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.784 -2.349 -4.524 1.00 0.00 H new ATOM 333 N TRP A 26 -9.417 -6.641 -1.773 1.00 0.00 N ATOM 334 CA TRP A 26 -9.027 -7.651 -0.796 1.00 0.00 C ATOM 335 C TRP A 26 -8.072 -8.666 -1.414 1.00 0.00 C ATOM 336 O TRP A 26 -7.939 -8.745 -2.636 1.00 0.00 O ATOM 337 CB TRP A 26 -10.264 -8.363 -0.247 1.00 0.00 C ATOM 338 CG TRP A 26 -11.105 -7.496 0.639 1.00 0.00 C ATOM 339 CD1 TRP A 26 -11.085 -7.455 2.004 1.00 0.00 C ATOM 340 CD2 TRP A 26 -12.091 -6.545 0.222 1.00 0.00 C ATOM 341 NE1 TRP A 26 -12.000 -6.537 2.460 1.00 0.00 N ATOM 342 CE2 TRP A 26 -12.629 -5.964 1.387 1.00 0.00 C ATOM 343 CE3 TRP A 26 -12.571 -6.127 -1.022 1.00 0.00 C ATOM 344 CZ2 TRP A 26 -13.622 -4.989 1.342 1.00 0.00 C ATOM 345 CZ3 TRP A 26 -13.557 -5.159 -1.065 1.00 0.00 C ATOM 346 CH2 TRP A 26 -14.073 -4.599 0.110 1.00 0.00 C ATOM 0 H TRP A 26 -10.179 -6.922 -2.390 1.00 0.00 H new ATOM 0 HA TRP A 26 -8.512 -7.149 0.023 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -10.871 -8.715 -1.081 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -9.949 -9.244 0.312 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -10.444 -8.056 2.632 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -12.181 -6.318 3.439 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.179 -6.553 -1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -14.022 -4.556 2.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -13.936 -4.829 -2.021 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -14.842 -3.844 0.043 1.00 0.00 H new ATOM 357 N THR A 27 -7.409 -9.443 -0.563 1.00 0.00 N ATOM 358 CA THR A 27 -6.466 -10.453 -1.026 1.00 0.00 C ATOM 359 C THR A 27 -6.750 -11.806 -0.384 1.00 0.00 C ATOM 360 O THR A 27 -7.639 -11.931 0.457 1.00 0.00 O ATOM 361 CB THR A 27 -5.012 -10.048 -0.719 1.00 0.00 C ATOM 362 OG1 THR A 27 -4.889 -9.673 0.657 1.00 0.00 O ATOM 363 CG2 THR A 27 -4.574 -8.892 -1.606 1.00 0.00 C ATOM 0 H THR A 27 -7.508 -9.392 0.451 1.00 0.00 H new ATOM 0 HA THR A 27 -6.593 -10.532 -2.106 1.00 0.00 H new ATOM 0 HB THR A 27 -4.369 -10.904 -0.921 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.737 -8.707 0.720 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.544 -8.623 -1.371 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.642 -9.190 -2.652 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.222 -8.033 -1.431 1.00 0.00 H new ATOM 371 N GLY A 28 -5.988 -12.819 -0.786 1.00 0.00 N ATOM 372 CA GLY A 28 -6.174 -14.150 -0.239 1.00 0.00 C ATOM 373 C GLY A 28 -5.489 -14.327 1.102 1.00 0.00 C ATOM 374 O GLY A 28 -5.656 -15.353 1.761 1.00 0.00 O ATOM 0 H GLY A 28 -5.245 -12.741 -1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.240 -14.348 -0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.785 -14.886 -0.942 1.00 0.00 H new ATOM 378 N ASP A 29 -4.716 -13.325 1.505 1.00 0.00 N ATOM 379 CA ASP A 29 -4.002 -13.374 2.776 1.00 0.00 C ATOM 380 C ASP A 29 -4.739 -12.571 3.844 1.00 0.00 C ATOM 381 O ASP A 29 -4.118 -11.907 4.673 1.00 0.00 O ATOM 382 CB ASP A 29 -2.580 -12.837 2.608 1.00 0.00 C ATOM 383 CG ASP A 29 -1.619 -13.414 3.629 1.00 0.00 C ATOM 384 OD1 ASP A 29 -1.940 -13.373 4.836 1.00 0.00 O ATOM 385 OD2 ASP A 29 -0.547 -13.907 3.222 1.00 0.00 O ATOM 0 H ASP A 29 -4.568 -12.469 0.970 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.953 -14.414 3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.223 -13.070 1.605 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.592 -11.751 2.698 1.00 0.00 H new ATOM 390 N GLU A 30 -6.066 -12.637 3.817 1.00 0.00 N ATOM 391 CA GLU A 30 -6.887 -11.914 4.781 1.00 0.00 C ATOM 392 C GLU A 30 -6.417 -10.469 4.920 1.00 0.00 C ATOM 393 O GLU A 30 -6.314 -9.942 6.028 1.00 0.00 O ATOM 394 CB GLU A 30 -6.842 -12.609 6.144 1.00 0.00 C ATOM 395 CG GLU A 30 -7.592 -13.930 6.178 1.00 0.00 C ATOM 396 CD GLU A 30 -7.867 -14.409 7.590 1.00 0.00 C ATOM 397 OE1 GLU A 30 -7.150 -13.971 8.515 1.00 0.00 O ATOM 398 OE2 GLU A 30 -8.798 -15.221 7.772 1.00 0.00 O ATOM 0 H GLU A 30 -6.596 -13.184 3.138 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.914 -11.911 4.416 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.802 -12.784 6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.263 -11.942 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.537 -13.821 5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.013 -14.686 5.648 1.00 0.00 H new ATOM 405 N ARG A 31 -6.134 -9.834 3.787 1.00 0.00 N ATOM 406 CA ARG A 31 -5.674 -8.450 3.782 1.00 0.00 C ATOM 407 C ARG A 31 -6.458 -7.621 2.769 1.00 0.00 C ATOM 408 O ARG A 31 -7.225 -8.159 1.971 1.00 0.00 O ATOM 409 CB ARG A 31 -4.180 -8.389 3.460 1.00 0.00 C ATOM 410 CG ARG A 31 -3.287 -8.577 4.676 1.00 0.00 C ATOM 411 CD ARG A 31 -1.942 -7.891 4.491 1.00 0.00 C ATOM 412 NE ARG A 31 -0.882 -8.552 5.248 1.00 0.00 N ATOM 413 CZ ARG A 31 0.373 -8.118 5.287 1.00 0.00 C ATOM 414 NH1 ARG A 31 0.723 -7.030 4.616 1.00 0.00 N ATOM 415 NH2 ARG A 31 1.281 -8.774 5.999 1.00 0.00 N ATOM 0 H ARG A 31 -6.215 -10.255 2.862 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.842 -8.033 4.775 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.944 -9.157 2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.955 -7.427 3.000 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.783 -8.175 5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.132 -9.641 4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.681 -7.884 3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.019 -6.851 4.807 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.118 -9.393 5.775 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.028 -6.523 4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.687 -6.699 4.648 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.015 -9.612 6.517 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.244 -8.440 6.029 1.00 0.00 H new ATOM 429 N VAL A 32 -6.259 -6.307 2.807 1.00 0.00 N ATOM 430 CA VAL A 32 -6.947 -5.403 1.893 1.00 0.00 C ATOM 431 C VAL A 32 -6.129 -4.139 1.652 1.00 0.00 C ATOM 432 O VAL A 32 -5.540 -3.582 2.579 1.00 0.00 O ATOM 433 CB VAL A 32 -8.335 -5.009 2.431 1.00 0.00 C ATOM 434 CG1 VAL A 32 -8.214 -4.375 3.808 1.00 0.00 C ATOM 435 CG2 VAL A 32 -9.034 -4.068 1.461 1.00 0.00 C ATOM 0 H VAL A 32 -5.627 -5.845 3.461 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.070 -5.938 0.951 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.939 -5.912 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.205 -4.103 4.172 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.757 -5.085 4.497 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.593 -3.481 3.744 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.014 -3.800 1.857 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.435 -3.167 1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.155 -4.563 0.497 1.00 0.00 H new ATOM 445 N PHE A 33 -6.099 -3.689 0.402 1.00 0.00 N ATOM 446 CA PHE A 33 -5.353 -2.490 0.039 1.00 0.00 C ATOM 447 C PHE A 33 -6.234 -1.517 -0.740 1.00 0.00 C ATOM 448 O PHE A 33 -7.368 -1.837 -1.096 1.00 0.00 O ATOM 449 CB PHE A 33 -4.123 -2.860 -0.793 1.00 0.00 C ATOM 450 CG PHE A 33 -4.460 -3.396 -2.155 1.00 0.00 C ATOM 451 CD1 PHE A 33 -4.792 -4.730 -2.327 1.00 0.00 C ATOM 452 CD2 PHE A 33 -4.444 -2.565 -3.264 1.00 0.00 C ATOM 453 CE1 PHE A 33 -5.103 -5.226 -3.579 1.00 0.00 C ATOM 454 CE2 PHE A 33 -4.754 -3.055 -4.518 1.00 0.00 C ATOM 455 CZ PHE A 33 -5.083 -4.387 -4.676 1.00 0.00 C ATOM 0 H PHE A 33 -6.583 -4.137 -0.377 1.00 0.00 H new ATOM 0 HA PHE A 33 -5.027 -2.003 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -3.491 -1.979 -0.904 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.539 -3.605 -0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -4.808 -5.390 -1.472 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.186 -1.523 -3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -5.361 -6.268 -3.699 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.739 -2.397 -5.374 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.324 -4.772 -5.656 1.00 0.00 H new ATOM 465 N PHE A 34 -5.703 -0.327 -1.002 1.00 0.00 N ATOM 466 CA PHE A 34 -6.440 0.694 -1.737 1.00 0.00 C ATOM 467 C PHE A 34 -5.901 0.836 -3.158 1.00 0.00 C ATOM 468 O PHE A 34 -4.696 0.981 -3.365 1.00 0.00 O ATOM 469 CB PHE A 34 -6.355 2.037 -1.010 1.00 0.00 C ATOM 470 CG PHE A 34 -6.762 1.964 0.434 1.00 0.00 C ATOM 471 CD1 PHE A 34 -5.846 1.599 1.407 1.00 0.00 C ATOM 472 CD2 PHE A 34 -8.059 2.261 0.818 1.00 0.00 C ATOM 473 CE1 PHE A 34 -6.218 1.531 2.737 1.00 0.00 C ATOM 474 CE2 PHE A 34 -8.437 2.195 2.146 1.00 0.00 C ATOM 475 CZ PHE A 34 -7.515 1.830 3.106 1.00 0.00 C ATOM 0 H PHE A 34 -4.765 -0.046 -0.716 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.484 0.385 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -5.333 2.411 -1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -6.991 2.759 -1.522 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.830 1.365 1.124 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -8.784 2.548 0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.495 1.244 3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -9.452 2.429 2.432 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.807 1.778 4.144 1.00 0.00 H new ATOM 485 N TYR A 35 -6.802 0.793 -4.133 1.00 0.00 N ATOM 486 CA TYR A 35 -6.419 0.914 -5.534 1.00 0.00 C ATOM 487 C TYR A 35 -7.068 2.138 -6.173 1.00 0.00 C ATOM 488 O TYR A 35 -8.123 2.594 -5.735 1.00 0.00 O ATOM 489 CB TYR A 35 -6.814 -0.347 -6.304 1.00 0.00 C ATOM 490 CG TYR A 35 -6.568 -0.250 -7.793 1.00 0.00 C ATOM 491 CD1 TYR A 35 -5.301 0.026 -8.291 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.603 -0.434 -8.701 1.00 0.00 C ATOM 493 CE1 TYR A 35 -5.072 0.117 -9.650 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.383 -0.347 -10.062 1.00 0.00 C ATOM 495 CZ TYR A 35 -6.116 -0.071 -10.532 1.00 0.00 C ATOM 496 OH TYR A 35 -5.892 0.018 -11.886 1.00 0.00 O ATOM 0 H TYR A 35 -7.803 0.675 -3.978 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.337 1.034 -5.579 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.256 -1.195 -5.907 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.871 -0.552 -6.131 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.481 0.172 -7.604 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.597 -0.649 -8.337 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.081 0.334 -10.020 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.199 -0.494 -10.754 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.731 -0.141 -12.367 1.00 0.00 H new ATOM 506 N ASN A 36 -6.428 2.663 -7.213 1.00 0.00 N ATOM 507 CA ASN A 36 -6.943 3.834 -7.914 1.00 0.00 C ATOM 508 C ASN A 36 -6.879 3.635 -9.425 1.00 0.00 C ATOM 509 O ASN A 36 -5.843 3.836 -10.060 1.00 0.00 O ATOM 510 CB ASN A 36 -6.148 5.081 -7.518 1.00 0.00 C ATOM 511 CG ASN A 36 -6.807 6.361 -7.994 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.135 6.503 -9.172 1.00 0.00 O ATOM 513 ND2 ASN A 36 -7.002 7.302 -7.077 1.00 0.00 N ATOM 0 H ASN A 36 -5.553 2.297 -7.589 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.986 3.969 -7.627 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.042 5.112 -6.434 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.143 5.016 -7.935 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.440 8.186 -7.338 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.714 7.141 -6.112 1.00 0.00 H new ATOM 520 N PRO A 37 -8.013 3.232 -10.017 1.00 0.00 N ATOM 521 CA PRO A 37 -8.112 2.998 -11.461 1.00 0.00 C ATOM 522 C PRO A 37 -8.038 4.292 -12.264 1.00 0.00 C ATOM 523 O PRO A 37 -8.065 4.273 -13.495 1.00 0.00 O ATOM 524 CB PRO A 37 -9.488 2.347 -11.621 1.00 0.00 C ATOM 525 CG PRO A 37 -10.272 2.825 -10.447 1.00 0.00 C ATOM 526 CD PRO A 37 -9.285 2.973 -9.323 1.00 0.00 C ATOM 0 HA PRO A 37 -7.290 2.386 -11.832 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.959 2.642 -12.558 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.413 1.260 -11.631 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.761 3.775 -10.665 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -11.057 2.115 -10.186 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.554 3.793 -8.658 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.233 2.071 -8.713 1.00 0.00 H new ATOM 534 N THR A 38 -7.944 5.416 -11.560 1.00 0.00 N ATOM 535 CA THR A 38 -7.867 6.719 -12.208 1.00 0.00 C ATOM 536 C THR A 38 -6.423 7.197 -12.310 1.00 0.00 C ATOM 537 O THR A 38 -6.041 7.851 -13.281 1.00 0.00 O ATOM 538 CB THR A 38 -8.692 7.774 -11.448 1.00 0.00 C ATOM 539 OG1 THR A 38 -10.057 7.351 -11.351 1.00 0.00 O ATOM 540 CG2 THR A 38 -8.622 9.123 -12.147 1.00 0.00 C ATOM 0 H THR A 38 -7.919 5.450 -10.541 1.00 0.00 H new ATOM 0 HA THR A 38 -8.279 6.599 -13.210 1.00 0.00 H new ATOM 0 HB THR A 38 -8.273 7.880 -10.448 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.575 8.026 -10.865 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.212 9.852 -11.592 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.585 9.456 -12.193 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.018 9.030 -13.158 1.00 0.00 H new ATOM 548 N THR A 39 -5.622 6.867 -11.302 1.00 0.00 N ATOM 549 CA THR A 39 -4.219 7.263 -11.278 1.00 0.00 C ATOM 550 C THR A 39 -3.305 6.045 -11.208 1.00 0.00 C ATOM 551 O THR A 39 -2.116 6.166 -10.911 1.00 0.00 O ATOM 552 CB THR A 39 -3.917 8.187 -10.084 1.00 0.00 C ATOM 553 OG1 THR A 39 -4.102 7.476 -8.855 1.00 0.00 O ATOM 554 CG2 THR A 39 -4.817 9.413 -10.106 1.00 0.00 C ATOM 0 H THR A 39 -5.921 6.326 -10.491 1.00 0.00 H new ATOM 0 HA THR A 39 -4.027 7.804 -12.204 1.00 0.00 H new ATOM 0 HB THR A 39 -2.881 8.515 -10.161 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.907 8.070 -8.101 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.585 10.050 -9.253 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.653 9.969 -11.029 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.860 9.100 -10.052 1.00 0.00 H new ATOM 562 N ARG A 40 -3.867 4.872 -11.483 1.00 0.00 N ATOM 563 CA ARG A 40 -3.101 3.632 -11.450 1.00 0.00 C ATOM 564 C ARG A 40 -2.209 3.576 -10.214 1.00 0.00 C ATOM 565 O ARG A 40 -1.079 3.090 -10.272 1.00 0.00 O ATOM 566 CB ARG A 40 -2.249 3.501 -12.714 1.00 0.00 C ATOM 567 CG ARG A 40 -3.066 3.353 -13.987 1.00 0.00 C ATOM 568 CD ARG A 40 -2.324 2.535 -15.033 1.00 0.00 C ATOM 569 NE ARG A 40 -1.071 3.170 -15.436 1.00 0.00 N ATOM 570 CZ ARG A 40 -0.090 2.527 -16.059 1.00 0.00 C ATOM 571 NH1 ARG A 40 -0.215 1.240 -16.349 1.00 0.00 N ATOM 572 NH2 ARG A 40 1.020 3.174 -16.394 1.00 0.00 N ATOM 0 H ARG A 40 -4.849 4.755 -11.731 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.805 2.801 -11.406 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.609 4.379 -12.803 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.592 2.637 -12.611 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.017 2.874 -13.756 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.295 4.339 -14.390 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.116 1.542 -14.636 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.961 2.402 -15.908 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.943 4.160 -15.228 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.067 0.740 -16.094 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.540 0.749 -16.828 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.119 4.165 -16.173 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.773 2.680 -16.872 1.00 0.00 H new ATOM 586 N LEU A 41 -2.724 4.078 -9.097 1.00 0.00 N ATOM 587 CA LEU A 41 -1.974 4.086 -7.845 1.00 0.00 C ATOM 588 C LEU A 41 -2.533 3.056 -6.869 1.00 0.00 C ATOM 589 O LEU A 41 -3.743 2.986 -6.650 1.00 0.00 O ATOM 590 CB LEU A 41 -2.012 5.478 -7.213 1.00 0.00 C ATOM 591 CG LEU A 41 -0.861 5.818 -6.266 1.00 0.00 C ATOM 592 CD1 LEU A 41 -0.892 4.913 -5.044 1.00 0.00 C ATOM 593 CD2 LEU A 41 0.474 5.699 -6.986 1.00 0.00 C ATOM 0 H LEU A 41 -3.657 4.485 -9.032 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.940 3.824 -8.068 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.028 6.218 -8.013 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.949 5.581 -6.665 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.981 6.849 -5.933 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.066 5.169 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.836 5.047 -4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.796 3.874 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.282 5.945 -6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.603 4.679 -7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.495 6.388 -7.830 1.00 0.00 H new ATOM 605 N SER A 42 -1.645 2.260 -6.282 1.00 0.00 N ATOM 606 CA SER A 42 -2.050 1.233 -5.330 1.00 0.00 C ATOM 607 C SER A 42 -1.105 1.200 -4.132 1.00 0.00 C ATOM 608 O SER A 42 0.058 0.818 -4.257 1.00 0.00 O ATOM 609 CB SER A 42 -2.081 -0.138 -6.008 1.00 0.00 C ATOM 610 OG SER A 42 -0.769 -0.613 -6.257 1.00 0.00 O ATOM 0 H SER A 42 -0.640 2.307 -6.449 1.00 0.00 H new ATOM 0 HA SER A 42 -3.051 1.477 -4.975 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.614 -0.848 -5.376 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.631 -0.071 -6.947 1.00 0.00 H new ATOM 0 HG SER A 42 -0.170 -0.310 -5.543 1.00 0.00 H new ATOM 616 N MET A 43 -1.615 1.602 -2.973 1.00 0.00 N ATOM 617 CA MET A 43 -0.817 1.617 -1.752 1.00 0.00 C ATOM 618 C MET A 43 -1.251 0.502 -0.805 1.00 0.00 C ATOM 619 O MET A 43 -2.371 0.000 -0.896 1.00 0.00 O ATOM 620 CB MET A 43 -0.941 2.972 -1.053 1.00 0.00 C ATOM 621 CG MET A 43 -1.019 4.147 -2.015 1.00 0.00 C ATOM 622 SD MET A 43 -0.364 5.670 -1.306 1.00 0.00 S ATOM 623 CE MET A 43 -0.903 5.511 0.395 1.00 0.00 C ATOM 0 H MET A 43 -2.576 1.922 -2.853 1.00 0.00 H new ATOM 0 HA MET A 43 0.225 1.452 -2.027 1.00 0.00 H new ATOM 0 HB2 MET A 43 -1.832 2.967 -0.425 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.085 3.110 -0.392 1.00 0.00 H new ATOM 0 HG2 MET A 43 -0.465 3.906 -2.922 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.057 4.304 -2.307 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.865 6.486 0.881 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.925 5.133 0.419 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.247 4.817 0.921 1.00 0.00 H new ATOM 633 N TRP A 44 -0.358 0.121 0.100 1.00 0.00 N ATOM 634 CA TRP A 44 -0.649 -0.936 1.063 1.00 0.00 C ATOM 635 C TRP A 44 -1.273 -0.360 2.330 1.00 0.00 C ATOM 636 O TRP A 44 -1.726 -1.102 3.201 1.00 0.00 O ATOM 637 CB TRP A 44 0.628 -1.703 1.411 1.00 0.00 C ATOM 638 CG TRP A 44 0.899 -2.854 0.491 1.00 0.00 C ATOM 639 CD1 TRP A 44 1.908 -2.953 -0.424 1.00 0.00 C ATOM 640 CD2 TRP A 44 0.148 -4.069 0.395 1.00 0.00 C ATOM 641 NE1 TRP A 44 1.830 -4.156 -1.083 1.00 0.00 N ATOM 642 CE2 TRP A 44 0.759 -4.860 -0.598 1.00 0.00 C ATOM 643 CE3 TRP A 44 -0.980 -4.568 1.052 1.00 0.00 C ATOM 644 CZ2 TRP A 44 0.279 -6.119 -0.948 1.00 0.00 C ATOM 645 CZ3 TRP A 44 -1.456 -5.817 0.703 1.00 0.00 C ATOM 646 CH2 TRP A 44 -0.827 -6.582 -0.288 1.00 0.00 C ATOM 0 H TRP A 44 0.573 0.527 0.188 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.363 -1.622 0.608 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.475 -1.017 1.382 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.553 -2.074 2.433 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.658 -2.196 -0.603 1.00 0.00 H new ATOM 0 HE1 TRP A 44 2.466 -4.474 -1.814 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.471 -3.987 1.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 0.762 -6.709 -1.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.329 -6.211 1.203 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.223 -7.556 -0.536 1.00 0.00 H new ATOM 657 N ASP A 45 -1.293 0.964 2.425 1.00 0.00 N ATOM 658 CA ASP A 45 -1.863 1.639 3.585 1.00 0.00 C ATOM 659 C ASP A 45 -2.991 2.577 3.169 1.00 0.00 C ATOM 660 O ASP A 45 -3.293 2.713 1.983 1.00 0.00 O ATOM 661 CB ASP A 45 -0.780 2.422 4.330 1.00 0.00 C ATOM 662 CG ASP A 45 0.094 1.529 5.189 1.00 0.00 C ATOM 663 OD1 ASP A 45 -0.290 1.260 6.347 1.00 0.00 O ATOM 664 OD2 ASP A 45 1.160 1.098 4.703 1.00 0.00 O ATOM 0 H ASP A 45 -0.921 1.592 1.712 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.274 0.879 4.250 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.156 2.950 3.609 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.250 3.178 4.959 1.00 0.00 H new ATOM 669 N ARG A 46 -3.611 3.222 4.152 1.00 0.00 N ATOM 670 CA ARG A 46 -4.708 4.145 3.888 1.00 0.00 C ATOM 671 C ARG A 46 -4.184 5.560 3.657 1.00 0.00 C ATOM 672 O ARG A 46 -3.726 6.236 4.577 1.00 0.00 O ATOM 673 CB ARG A 46 -5.699 4.141 5.053 1.00 0.00 C ATOM 674 CG ARG A 46 -7.088 4.628 4.673 1.00 0.00 C ATOM 675 CD ARG A 46 -7.225 6.130 4.870 1.00 0.00 C ATOM 676 NE ARG A 46 -8.593 6.515 5.205 1.00 0.00 N ATOM 677 CZ ARG A 46 -9.133 6.338 6.406 1.00 0.00 C ATOM 678 NH1 ARG A 46 -8.423 5.786 7.381 1.00 0.00 N ATOM 679 NH2 ARG A 46 -10.384 6.715 6.635 1.00 0.00 N ATOM 0 H ARG A 46 -3.372 3.122 5.139 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.219 3.813 2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.774 3.129 5.451 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.309 4.770 5.853 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.291 4.376 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.834 4.111 5.277 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.552 6.454 5.664 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.916 6.645 3.960 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.165 6.943 4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.460 5.496 7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.840 5.651 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.933 7.141 5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.797 6.578 7.558 1.00 0.00 H new ATOM 693 N PRO A 47 -4.251 6.018 2.398 1.00 0.00 N ATOM 694 CA PRO A 47 -3.788 7.355 2.016 1.00 0.00 C ATOM 695 C PRO A 47 -4.683 8.458 2.569 1.00 0.00 C ATOM 696 O PRO A 47 -5.842 8.219 2.908 1.00 0.00 O ATOM 697 CB PRO A 47 -3.853 7.330 0.487 1.00 0.00 C ATOM 698 CG PRO A 47 -4.886 6.305 0.168 1.00 0.00 C ATOM 699 CD PRO A 47 -4.785 5.265 1.250 1.00 0.00 C ATOM 0 HA PRO A 47 -2.795 7.570 2.410 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.127 8.306 0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.888 7.067 0.054 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.881 6.748 0.144 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.710 5.865 -0.814 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.756 4.824 1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.123 4.448 0.962 1.00 0.00 H new ATOM 707 N ASP A 48 -4.139 9.667 2.658 1.00 0.00 N ATOM 708 CA ASP A 48 -4.890 10.808 3.168 1.00 0.00 C ATOM 709 C ASP A 48 -6.177 11.011 2.375 1.00 0.00 C ATOM 710 O ASP A 48 -7.250 11.195 2.950 1.00 0.00 O ATOM 711 CB ASP A 48 -4.035 12.075 3.111 1.00 0.00 C ATOM 712 CG ASP A 48 -3.102 12.090 1.915 1.00 0.00 C ATOM 713 OD1 ASP A 48 -2.150 11.282 1.895 1.00 0.00 O ATOM 714 OD2 ASP A 48 -3.325 12.910 1.000 1.00 0.00 O ATOM 0 H ASP A 48 -3.180 9.882 2.383 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.153 10.603 4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.686 12.948 3.071 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.449 12.156 4.026 1.00 0.00 H new ATOM 719 N ASP A 49 -6.062 10.977 1.052 1.00 0.00 N ATOM 720 CA ASP A 49 -7.216 11.158 0.179 1.00 0.00 C ATOM 721 C ASP A 49 -8.448 10.470 0.759 1.00 0.00 C ATOM 722 O ASP A 49 -9.581 10.871 0.489 1.00 0.00 O ATOM 723 CB ASP A 49 -6.918 10.607 -1.216 1.00 0.00 C ATOM 724 CG ASP A 49 -6.213 11.618 -2.099 1.00 0.00 C ATOM 725 OD1 ASP A 49 -6.902 12.486 -2.674 1.00 0.00 O ATOM 726 OD2 ASP A 49 -4.972 11.541 -2.214 1.00 0.00 O ATOM 0 H ASP A 49 -5.181 10.826 0.560 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.420 12.226 0.103 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.300 9.714 -1.126 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.851 10.303 -1.690 1.00 0.00 H new ATOM 731 N LEU A 50 -8.220 9.431 1.555 1.00 0.00 N ATOM 732 CA LEU A 50 -9.311 8.685 2.172 1.00 0.00 C ATOM 733 C LEU A 50 -9.461 9.058 3.643 1.00 0.00 C ATOM 734 O LEU A 50 -10.572 9.093 4.174 1.00 0.00 O ATOM 735 CB LEU A 50 -9.067 7.181 2.038 1.00 0.00 C ATOM 736 CG LEU A 50 -9.279 6.589 0.644 1.00 0.00 C ATOM 737 CD1 LEU A 50 -9.116 5.077 0.676 1.00 0.00 C ATOM 738 CD2 LEU A 50 -10.650 6.968 0.105 1.00 0.00 C ATOM 0 H LEU A 50 -7.289 9.086 1.788 1.00 0.00 H new ATOM 0 HA LEU A 50 -10.234 8.944 1.654 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.044 6.970 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.725 6.663 2.735 1.00 0.00 H new ATOM 0 HG LEU A 50 -8.522 7.002 -0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -9.270 4.673 -0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -8.112 4.826 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.849 4.646 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -10.782 6.538 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -11.422 6.585 0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -10.729 8.053 0.043 1.00 0.00 H new ATOM 750 N ILE A 51 -8.338 9.338 4.295 1.00 0.00 N ATOM 751 CA ILE A 51 -8.346 9.712 5.704 1.00 0.00 C ATOM 752 C ILE A 51 -9.411 10.766 5.987 1.00 0.00 C ATOM 753 O ILE A 51 -9.415 11.838 5.383 1.00 0.00 O ATOM 754 CB ILE A 51 -6.974 10.251 6.151 1.00 0.00 C ATOM 755 CG1 ILE A 51 -5.912 9.155 6.046 1.00 0.00 C ATOM 756 CG2 ILE A 51 -7.053 10.786 7.573 1.00 0.00 C ATOM 757 CD1 ILE A 51 -4.547 9.587 6.536 1.00 0.00 C ATOM 0 H ILE A 51 -7.411 9.313 3.870 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.574 8.808 6.269 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.689 11.070 5.491 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.238 8.288 6.621 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.832 8.836 5.007 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -6.076 11.163 7.875 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.784 11.594 7.618 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.356 9.985 8.247 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.845 8.760 6.432 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.200 10.435 5.945 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.612 9.878 7.584 1.00 0.00 H new ATOM 769 N GLY A 52 -10.313 10.454 6.913 1.00 0.00 N ATOM 770 CA GLY A 52 -11.370 11.385 7.262 1.00 0.00 C ATOM 771 C GLY A 52 -12.741 10.885 6.853 1.00 0.00 C ATOM 772 O GLY A 52 -13.753 11.287 7.428 1.00 0.00 O ATOM 0 H GLY A 52 -10.330 9.573 7.427 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.356 11.559 8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.178 12.344 6.782 1.00 0.00 H new ATOM 776 N ARG A 53 -12.776 10.009 5.854 1.00 0.00 N ATOM 777 CA ARG A 53 -14.034 9.456 5.366 1.00 0.00 C ATOM 778 C ARG A 53 -14.388 8.171 6.109 1.00 0.00 C ATOM 779 O ARG A 53 -13.513 7.365 6.425 1.00 0.00 O ATOM 780 CB ARG A 53 -13.947 9.182 3.864 1.00 0.00 C ATOM 781 CG ARG A 53 -13.626 10.417 3.037 1.00 0.00 C ATOM 782 CD ARG A 53 -13.969 10.210 1.570 1.00 0.00 C ATOM 783 NE ARG A 53 -14.344 11.460 0.914 1.00 0.00 N ATOM 784 CZ ARG A 53 -15.490 12.093 1.139 1.00 0.00 C ATOM 785 NH1 ARG A 53 -16.368 11.596 2.000 1.00 0.00 N ATOM 786 NH2 ARG A 53 -15.759 13.226 0.504 1.00 0.00 N ATOM 0 H ARG A 53 -11.948 9.667 5.367 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.819 10.189 5.549 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.182 8.426 3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.894 8.764 3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.182 11.270 3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.567 10.656 3.134 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.113 9.773 1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.789 9.497 1.487 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.690 11.869 0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.164 10.726 2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.247 12.084 2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.086 13.612 -0.158 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.639 13.711 0.677 1.00 0.00 H new ATOM 800 N ALA A 54 -15.675 7.988 6.384 1.00 0.00 N ATOM 801 CA ALA A 54 -16.144 6.800 7.088 1.00 0.00 C ATOM 802 C ALA A 54 -16.447 5.668 6.113 1.00 0.00 C ATOM 803 O ALA A 54 -16.176 4.501 6.398 1.00 0.00 O ATOM 804 CB ALA A 54 -17.377 7.130 7.916 1.00 0.00 C ATOM 0 H ALA A 54 -16.411 8.647 6.130 1.00 0.00 H new ATOM 0 HA ALA A 54 -15.350 6.466 7.756 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.716 6.234 8.436 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -17.130 7.901 8.645 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -18.169 7.491 7.261 1.00 0.00 H new ATOM 810 N ASP A 55 -17.010 6.019 4.962 1.00 0.00 N ATOM 811 CA ASP A 55 -17.349 5.032 3.944 1.00 0.00 C ATOM 812 C ASP A 55 -16.190 4.066 3.716 1.00 0.00 C ATOM 813 O ASP A 55 -16.359 2.849 3.786 1.00 0.00 O ATOM 814 CB ASP A 55 -17.717 5.726 2.632 1.00 0.00 C ATOM 815 CG ASP A 55 -16.866 6.953 2.368 1.00 0.00 C ATOM 816 OD1 ASP A 55 -17.077 7.978 3.049 1.00 0.00 O ATOM 817 OD2 ASP A 55 -15.990 6.889 1.480 1.00 0.00 O ATOM 0 H ASP A 55 -17.241 6.980 4.711 1.00 0.00 H new ATOM 0 HA ASP A 55 -18.209 4.463 4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -17.601 5.023 1.807 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -18.768 6.015 2.659 1.00 0.00 H new ATOM 822 N VAL A 56 -15.013 4.618 3.440 1.00 0.00 N ATOM 823 CA VAL A 56 -13.825 3.806 3.202 1.00 0.00 C ATOM 824 C VAL A 56 -13.663 2.739 4.278 1.00 0.00 C ATOM 825 O VAL A 56 -13.465 1.562 3.975 1.00 0.00 O ATOM 826 CB VAL A 56 -12.553 4.673 3.158 1.00 0.00 C ATOM 827 CG1 VAL A 56 -12.496 5.601 4.362 1.00 0.00 C ATOM 828 CG2 VAL A 56 -11.312 3.794 3.093 1.00 0.00 C ATOM 0 H VAL A 56 -14.856 5.624 3.376 1.00 0.00 H new ATOM 0 HA VAL A 56 -13.961 3.323 2.234 1.00 0.00 H new ATOM 0 HB VAL A 56 -12.584 5.287 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.590 6.205 4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.369 6.254 4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.488 5.009 5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.422 4.423 3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -11.274 3.153 3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -11.351 3.176 2.196 1.00 0.00 H new ATOM 838 N ASP A 57 -13.750 3.158 5.536 1.00 0.00 N ATOM 839 CA ASP A 57 -13.615 2.237 6.659 1.00 0.00 C ATOM 840 C ASP A 57 -14.670 1.138 6.591 1.00 0.00 C ATOM 841 O ASP A 57 -14.346 -0.041 6.449 1.00 0.00 O ATOM 842 CB ASP A 57 -13.734 2.994 7.983 1.00 0.00 C ATOM 843 CG ASP A 57 -12.476 3.770 8.321 1.00 0.00 C ATOM 844 OD1 ASP A 57 -11.441 3.131 8.601 1.00 0.00 O ATOM 845 OD2 ASP A 57 -12.527 5.018 8.304 1.00 0.00 O ATOM 0 H ASP A 57 -13.913 4.129 5.804 1.00 0.00 H new ATOM 0 HA ASP A 57 -12.630 1.774 6.601 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -14.578 3.681 7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -13.948 2.287 8.785 1.00 0.00 H new ATOM 850 N LYS A 58 -15.935 1.532 6.693 1.00 0.00 N ATOM 851 CA LYS A 58 -17.040 0.581 6.643 1.00 0.00 C ATOM 852 C LYS A 58 -16.776 -0.505 5.606 1.00 0.00 C ATOM 853 O LYS A 58 -16.729 -1.691 5.934 1.00 0.00 O ATOM 854 CB LYS A 58 -18.348 1.305 6.317 1.00 0.00 C ATOM 855 CG LYS A 58 -19.521 0.368 6.090 1.00 0.00 C ATOM 856 CD LYS A 58 -20.660 1.065 5.365 1.00 0.00 C ATOM 857 CE LYS A 58 -21.856 0.142 5.186 1.00 0.00 C ATOM 858 NZ LYS A 58 -21.699 -0.746 4.001 1.00 0.00 N ATOM 0 H LYS A 58 -16.221 2.504 6.811 1.00 0.00 H new ATOM 0 HA LYS A 58 -17.126 0.110 7.622 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -18.590 1.986 7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -18.203 1.915 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -19.192 -0.494 5.509 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -19.876 -0.010 7.049 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -20.962 1.949 5.926 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -20.315 1.409 4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -21.982 -0.466 6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -22.762 0.738 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -22.534 -1.359 3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -21.604 -0.166 3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -20.849 -1.334 4.118 1.00 0.00 H new ATOM 872 N ILE A 59 -16.602 -0.093 4.355 1.00 0.00 N ATOM 873 CA ILE A 59 -16.340 -1.032 3.271 1.00 0.00 C ATOM 874 C ILE A 59 -15.357 -2.114 3.707 1.00 0.00 C ATOM 875 O ILE A 59 -15.689 -3.300 3.716 1.00 0.00 O ATOM 876 CB ILE A 59 -15.779 -0.315 2.029 1.00 0.00 C ATOM 877 CG1 ILE A 59 -16.791 0.704 1.500 1.00 0.00 C ATOM 878 CG2 ILE A 59 -15.424 -1.326 0.949 1.00 0.00 C ATOM 879 CD1 ILE A 59 -16.215 1.649 0.470 1.00 0.00 C ATOM 0 H ILE A 59 -16.638 0.885 4.067 1.00 0.00 H new ATOM 0 HA ILE A 59 -17.294 -1.493 3.015 1.00 0.00 H new ATOM 0 HB ILE A 59 -14.871 0.217 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -17.635 0.172 1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -17.181 1.285 2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -15.029 -0.804 0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -14.672 -2.017 1.330 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -16.317 -1.883 0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -16.988 2.343 0.140 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -15.390 2.208 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -15.851 1.078 -0.384 1.00 0.00 H new ATOM 891 N ILE A 60 -14.149 -1.697 4.068 1.00 0.00 N ATOM 892 CA ILE A 60 -13.119 -2.630 4.508 1.00 0.00 C ATOM 893 C ILE A 60 -13.628 -3.517 5.639 1.00 0.00 C ATOM 894 O ILE A 60 -13.458 -4.736 5.609 1.00 0.00 O ATOM 895 CB ILE A 60 -11.853 -1.891 4.980 1.00 0.00 C ATOM 896 CG1 ILE A 60 -11.234 -1.104 3.823 1.00 0.00 C ATOM 897 CG2 ILE A 60 -10.848 -2.877 5.555 1.00 0.00 C ATOM 898 CD1 ILE A 60 -10.387 0.065 4.272 1.00 0.00 C ATOM 0 H ILE A 60 -13.859 -0.719 4.065 1.00 0.00 H new ATOM 0 HA ILE A 60 -12.867 -3.250 3.648 1.00 0.00 H new ATOM 0 HB ILE A 60 -12.132 -1.188 5.765 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -10.621 -1.777 3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -12.031 -0.737 3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -9.959 -2.340 5.884 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -11.293 -3.397 6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -10.571 -3.602 4.790 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -9.981 0.576 3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -11.000 0.759 4.847 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.568 -0.297 4.894 1.00 0.00 H new ATOM 910 N GLN A 61 -14.254 -2.897 6.634 1.00 0.00 N ATOM 911 CA GLN A 61 -14.789 -3.631 7.775 1.00 0.00 C ATOM 912 C GLN A 61 -15.719 -4.748 7.315 1.00 0.00 C ATOM 913 O GLN A 61 -15.499 -5.918 7.627 1.00 0.00 O ATOM 914 CB GLN A 61 -15.536 -2.682 8.713 1.00 0.00 C ATOM 915 CG GLN A 61 -14.678 -1.541 9.236 1.00 0.00 C ATOM 916 CD GLN A 61 -15.173 -0.998 10.562 1.00 0.00 C ATOM 917 OE1 GLN A 61 -15.727 0.099 10.629 1.00 0.00 O ATOM 918 NE2 GLN A 61 -14.976 -1.767 11.627 1.00 0.00 N ATOM 0 H GLN A 61 -14.403 -1.889 6.673 1.00 0.00 H new ATOM 0 HA GLN A 61 -13.953 -4.078 8.313 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -16.396 -2.267 8.187 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -15.924 -3.251 9.558 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -13.651 -1.887 9.350 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -14.663 -0.736 8.501 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -14.512 -2.670 11.525 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.289 -1.455 12.546 1.00 0.00 H new ATOM 927 N GLU A 62 -16.759 -4.379 6.574 1.00 0.00 N ATOM 928 CA GLU A 62 -17.723 -5.351 6.073 1.00 0.00 C ATOM 929 C GLU A 62 -17.538 -5.580 4.576 1.00 0.00 C ATOM 930 O GLU A 62 -18.176 -4.939 3.741 1.00 0.00 O ATOM 931 CB GLU A 62 -19.151 -4.879 6.355 1.00 0.00 C ATOM 932 CG GLU A 62 -20.129 -6.014 6.605 1.00 0.00 C ATOM 933 CD GLU A 62 -20.799 -6.498 5.334 1.00 0.00 C ATOM 934 OE1 GLU A 62 -21.830 -5.911 4.944 1.00 0.00 O ATOM 935 OE2 GLU A 62 -20.290 -7.465 4.728 1.00 0.00 O ATOM 0 H GLU A 62 -16.955 -3.414 6.308 1.00 0.00 H new ATOM 0 HA GLU A 62 -17.551 -6.294 6.591 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -19.142 -4.220 7.224 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -19.503 -4.287 5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -19.602 -6.846 7.073 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -20.892 -5.683 7.310 1.00 0.00 H new ATOM 942 N PRO A 63 -16.642 -6.516 4.227 1.00 0.00 N ATOM 943 CA PRO A 63 -16.351 -6.851 2.830 1.00 0.00 C ATOM 944 C PRO A 63 -17.513 -7.570 2.152 1.00 0.00 C ATOM 945 O PRO A 63 -18.271 -8.307 2.783 1.00 0.00 O ATOM 946 CB PRO A 63 -15.136 -7.776 2.933 1.00 0.00 C ATOM 947 CG PRO A 63 -15.231 -8.375 4.294 1.00 0.00 C ATOM 948 CD PRO A 63 -15.845 -7.319 5.169 1.00 0.00 C ATOM 0 HA PRO A 63 -16.176 -5.961 2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.156 -8.544 2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -14.205 -7.223 2.808 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -15.844 -9.276 4.282 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.247 -8.664 4.663 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -16.467 -7.756 5.950 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -15.084 -6.717 5.666 1.00 0.00 H new ATOM 956 N PRO A 64 -17.657 -7.353 0.836 1.00 0.00 N ATOM 957 CA PRO A 64 -18.724 -7.973 0.044 1.00 0.00 C ATOM 958 C PRO A 64 -18.522 -9.475 -0.125 1.00 0.00 C ATOM 959 O PRO A 64 -19.453 -10.261 0.053 1.00 0.00 O ATOM 960 CB PRO A 64 -18.620 -7.263 -1.308 1.00 0.00 C ATOM 961 CG PRO A 64 -17.203 -6.809 -1.389 1.00 0.00 C ATOM 962 CD PRO A 64 -16.790 -6.487 0.020 1.00 0.00 C ATOM 0 HA PRO A 64 -19.699 -7.870 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -18.868 -7.936 -2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -19.310 -6.421 -1.367 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -16.568 -7.586 -1.814 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -17.110 -5.934 -2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -15.735 -6.702 0.188 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -16.942 -5.433 0.252 1.00 0.00 H new ATOM 970 N HIS A 65 -17.300 -9.868 -0.471 1.00 0.00 N ATOM 971 CA HIS A 65 -16.976 -11.277 -0.664 1.00 0.00 C ATOM 972 C HIS A 65 -17.065 -12.040 0.654 1.00 0.00 C ATOM 973 O HIS A 65 -17.755 -13.056 0.750 1.00 0.00 O ATOM 974 CB HIS A 65 -15.575 -11.423 -1.258 1.00 0.00 C ATOM 975 CG HIS A 65 -14.477 -11.159 -0.274 1.00 0.00 C ATOM 976 ND1 HIS A 65 -13.658 -12.010 0.389 1.00 0.00 N flip ATOM 977 CD2 HIS A 65 -14.118 -9.891 0.131 1.00 0.00 C flip ATOM 978 CE1 HIS A 65 -12.828 -11.247 1.173 1.00 0.00 C flip ATOM 979 NE2 HIS A 65 -13.125 -9.972 0.999 1.00 0.00 N flip ATOM 0 H HIS A 65 -16.518 -9.231 -0.623 1.00 0.00 H new ATOM 0 HA HIS A 65 -17.702 -11.700 -1.358 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -15.461 -12.432 -1.655 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -15.472 -10.736 -2.098 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -14.577 -8.974 -0.208 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -12.057 -11.628 1.826 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.666 -9.184 1.457 1.00 0.00 H new