USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 408 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 33 HIS : no HE2:sc= 1.73 K(o=2.4,f=-13!) USER MOD Set 1.2: A 34 GLN : amide:sc= 0.812 K(o=2.4,f=-1.9) USER MOD Set 1.3: A 49 SER OG : rot 176:sc= -0.111! USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= 1.21 (180deg=1.01) USER MOD Single : A 6 THR OG1 : rot -36:sc= 0.646 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00198 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -13:sc= 0.831 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00177 USER MOD Single : A 32 MET CE :methyl -169:sc= -0.653 (180deg=-1.06) USER MOD Single : A 37 CYS SG : rot -28:sc= -0.878 USER MOD Single : A 47 GLN : amide:sc= -0.563 X(o=-0.56,f=-0.15) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 164:sc= 0.762 (180deg=0.459) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -6.057 8.134 10.521 1.00 0.00 N ATOM 19 CA GLY A 2 -5.492 6.798 10.584 1.00 0.00 C ATOM 20 C GLY A 2 -4.082 6.763 10.040 1.00 0.00 C ATOM 21 O GLY A 2 -3.273 7.634 10.357 1.00 0.00 O ATOM 0 HA2 GLY A 2 -5.493 6.451 11.617 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.119 6.110 10.016 1.00 0.00 H new ATOM 25 N LEU A 3 -3.792 5.768 9.213 1.00 0.00 N ATOM 26 CA LEU A 3 -2.474 5.642 8.595 1.00 0.00 C ATOM 27 C LEU A 3 -2.135 6.868 7.744 1.00 0.00 C ATOM 28 O LEU A 3 -2.956 7.340 6.959 1.00 0.00 O ATOM 29 CB LEU A 3 -2.407 4.378 7.732 1.00 0.00 C ATOM 30 CG LEU A 3 -2.502 3.055 8.499 1.00 0.00 C ATOM 31 CD1 LEU A 3 -2.527 1.878 7.536 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.338 2.914 9.471 1.00 0.00 C ATOM 0 H LEU A 3 -4.451 5.034 8.953 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.740 5.570 9.398 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.215 4.414 7.001 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.471 4.389 7.173 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.432 3.058 9.068 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.595 0.948 8.100 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.390 1.966 6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.614 1.876 6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.423 1.968 10.006 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.398 2.935 8.919 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.358 3.738 10.185 1.00 0.00 H new ATOM 43 N LYS A 4 -0.924 7.376 7.930 1.00 0.00 N ATOM 44 CA LYS A 4 -0.424 8.523 7.175 1.00 0.00 C ATOM 45 C LYS A 4 0.308 8.062 5.918 1.00 0.00 C ATOM 46 O LYS A 4 0.876 6.972 5.885 1.00 0.00 O ATOM 47 CB LYS A 4 0.527 9.341 8.052 1.00 0.00 C ATOM 48 CG LYS A 4 -0.174 10.293 9.005 1.00 0.00 C ATOM 49 CD LYS A 4 -0.662 11.529 8.274 1.00 0.00 C ATOM 50 CE LYS A 4 -1.325 12.523 9.213 1.00 0.00 C ATOM 51 NZ LYS A 4 -2.648 12.045 9.686 1.00 0.00 N ATOM 0 H LYS A 4 -0.258 7.006 8.608 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.272 9.140 6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.149 8.658 8.630 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.195 9.914 7.409 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.017 9.787 9.476 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.509 10.584 9.803 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.179 12.009 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.370 11.236 7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.676 12.700 10.071 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.446 13.478 8.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.173 12.838 10.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.186 11.661 8.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.513 11.300 10.400 1.00 0.00 H new ATOM 61 N TRP A 5 0.309 8.917 4.898 1.00 0.00 N ATOM 62 CA TRP A 5 0.932 8.603 3.611 1.00 0.00 C ATOM 63 C TRP A 5 2.458 8.588 3.705 1.00 0.00 C ATOM 64 O TRP A 5 3.143 8.148 2.782 1.00 0.00 O ATOM 65 CB TRP A 5 0.514 9.623 2.549 1.00 0.00 C ATOM 66 CG TRP A 5 -0.897 9.486 2.059 1.00 0.00 C ATOM 67 CD1 TRP A 5 -1.861 10.451 2.064 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.500 8.323 1.476 1.00 0.00 C ATOM 69 NE1 TRP A 5 -3.017 9.965 1.511 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.823 8.662 1.146 1.00 0.00 C ATOM 71 CE3 TRP A 5 -1.050 7.030 1.196 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.698 7.761 0.551 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.920 6.135 0.607 1.00 0.00 C ATOM 74 CH2 TRP A 5 -3.232 6.504 0.289 1.00 0.00 C ATOM 0 H TRP A 5 -0.119 9.842 4.938 1.00 0.00 H new ATOM 0 HA TRP A 5 0.590 7.607 3.329 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.645 10.625 2.958 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.189 9.535 1.697 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.732 11.452 2.448 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.883 10.491 1.391 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.039 6.736 1.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.711 8.045 0.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.583 5.133 0.388 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.889 5.781 -0.172 1.00 0.00 H new ATOM 84 N THR A 6 2.983 9.089 4.810 1.00 0.00 N ATOM 85 CA THR A 6 4.421 9.149 5.011 1.00 0.00 C ATOM 86 C THR A 6 4.877 8.015 5.932 1.00 0.00 C ATOM 87 O THR A 6 6.039 7.938 6.331 1.00 0.00 O ATOM 88 CB THR A 6 4.839 10.524 5.580 1.00 0.00 C ATOM 89 OG1 THR A 6 6.265 10.623 5.680 1.00 0.00 O ATOM 90 CG2 THR A 6 4.209 10.763 6.939 1.00 0.00 C ATOM 0 H THR A 6 2.433 9.461 5.584 1.00 0.00 H new ATOM 0 HA THR A 6 4.910 9.024 4.045 1.00 0.00 H new ATOM 0 HB THR A 6 4.482 11.289 4.890 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.637 9.752 5.932 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.519 11.737 7.317 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.123 10.738 6.846 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.532 9.985 7.631 1.00 0.00 H new ATOM 98 N ASP A 7 3.946 7.128 6.250 1.00 0.00 N ATOM 99 CA ASP A 7 4.235 5.975 7.089 1.00 0.00 C ATOM 100 C ASP A 7 4.144 4.707 6.253 1.00 0.00 C ATOM 101 O ASP A 7 3.288 3.852 6.478 1.00 0.00 O ATOM 102 CB ASP A 7 3.262 5.913 8.272 1.00 0.00 C ATOM 103 CG ASP A 7 3.503 7.016 9.288 1.00 0.00 C ATOM 104 OD1 ASP A 7 3.468 8.205 8.914 1.00 0.00 O ATOM 105 OD2 ASP A 7 3.721 6.700 10.474 1.00 0.00 O ATOM 0 H ASP A 7 2.977 7.186 5.937 1.00 0.00 H new ATOM 0 HA ASP A 7 5.245 6.067 7.490 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.240 5.984 7.900 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.356 4.945 8.764 1.00 0.00 H new ATOM 109 N SER A 8 5.047 4.599 5.289 1.00 0.00 N ATOM 110 CA SER A 8 4.985 3.557 4.277 1.00 0.00 C ATOM 111 C SER A 8 5.104 2.151 4.863 1.00 0.00 C ATOM 112 O SER A 8 4.418 1.242 4.412 1.00 0.00 O ATOM 113 CB SER A 8 6.077 3.785 3.234 1.00 0.00 C ATOM 114 OG SER A 8 7.338 3.976 3.855 1.00 0.00 O ATOM 0 H SER A 8 5.842 5.231 5.187 1.00 0.00 H new ATOM 0 HA SER A 8 4.002 3.621 3.810 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.125 2.930 2.559 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.830 4.656 2.628 1.00 0.00 H new ATOM 0 HG SER A 8 8.023 4.118 3.168 1.00 0.00 H new ATOM 119 N ARG A 9 5.950 1.973 5.871 1.00 0.00 N ATOM 120 CA ARG A 9 6.223 0.635 6.395 1.00 0.00 C ATOM 121 C ARG A 9 4.986 0.035 7.052 1.00 0.00 C ATOM 122 O ARG A 9 4.628 -1.110 6.771 1.00 0.00 O ATOM 123 CB ARG A 9 7.399 0.642 7.376 1.00 0.00 C ATOM 124 CG ARG A 9 7.691 -0.731 7.967 1.00 0.00 C ATOM 125 CD ARG A 9 9.010 -0.763 8.721 1.00 0.00 C ATOM 126 NE ARG A 9 9.228 -2.057 9.367 1.00 0.00 N ATOM 127 CZ ARG A 9 9.978 -3.036 8.855 1.00 0.00 C ATOM 128 NH1 ARG A 9 10.597 -2.873 7.690 1.00 0.00 N ATOM 129 NH2 ARG A 9 10.109 -4.185 9.508 1.00 0.00 N ATOM 0 H ARG A 9 6.454 2.726 6.339 1.00 0.00 H new ATOM 0 HA ARG A 9 6.497 0.009 5.546 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.289 1.008 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.186 1.341 8.184 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.882 -1.014 8.641 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.714 -1.471 7.167 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.829 -0.557 8.032 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.020 0.026 9.473 1.00 0.00 H new ATOM 0 HE ARG A 9 8.778 -2.222 10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.501 -1.995 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.168 -3.626 7.306 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.636 -4.320 10.402 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.682 -4.932 9.116 1.00 0.00 H new ATOM 140 N GLU A 10 4.321 0.807 7.909 1.00 0.00 N ATOM 141 CA GLU A 10 3.102 0.336 8.561 1.00 0.00 C ATOM 142 C GLU A 10 2.028 0.001 7.529 1.00 0.00 C ATOM 143 O GLU A 10 1.206 -0.890 7.738 1.00 0.00 O ATOM 144 CB GLU A 10 2.567 1.368 9.559 1.00 0.00 C ATOM 145 CG GLU A 10 3.415 1.499 10.814 1.00 0.00 C ATOM 146 CD GLU A 10 2.769 2.372 11.870 1.00 0.00 C ATOM 147 OE1 GLU A 10 1.950 1.854 12.658 1.00 0.00 O ATOM 148 OE2 GLU A 10 3.081 3.579 11.927 1.00 0.00 O ATOM 0 H GLU A 10 4.603 1.753 8.166 1.00 0.00 H new ATOM 0 HA GLU A 10 3.356 -0.570 9.111 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.508 2.339 9.068 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.552 1.093 9.844 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.596 0.508 11.230 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.386 1.916 10.549 1.00 0.00 H new ATOM 153 N ILE A 11 2.048 0.706 6.405 1.00 0.00 N ATOM 154 CA ILE A 11 1.081 0.454 5.348 1.00 0.00 C ATOM 155 C ILE A 11 1.524 -0.731 4.489 1.00 0.00 C ATOM 156 O ILE A 11 0.711 -1.569 4.098 1.00 0.00 O ATOM 157 CB ILE A 11 0.869 1.694 4.456 1.00 0.00 C ATOM 158 CG1 ILE A 11 0.427 2.889 5.305 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.162 1.396 3.382 1.00 0.00 C ATOM 160 CD1 ILE A 11 0.221 4.160 4.511 1.00 0.00 C ATOM 0 H ILE A 11 2.717 1.449 6.204 1.00 0.00 H new ATOM 0 HA ILE A 11 0.131 0.219 5.829 1.00 0.00 H new ATOM 0 HB ILE A 11 1.813 1.944 3.972 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.502 2.636 5.815 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.175 3.071 6.077 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.303 2.279 2.758 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.185 0.567 2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.109 1.128 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.091 4.961 5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.154 4.439 4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.549 3.997 3.757 1.00 0.00 H new ATOM 171 N GLY A 12 2.821 -0.795 4.217 1.00 0.00 N ATOM 172 CA GLY A 12 3.382 -1.900 3.464 1.00 0.00 C ATOM 173 C GLY A 12 3.127 -3.229 4.139 1.00 0.00 C ATOM 174 O GLY A 12 2.728 -4.198 3.492 1.00 0.00 O ATOM 0 H GLY A 12 3.501 -0.093 4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.951 -1.913 2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.456 -1.752 3.347 1.00 0.00 H new ATOM 178 N GLU A 13 3.342 -3.265 5.449 1.00 0.00 N ATOM 179 CA GLU A 13 3.085 -4.461 6.235 1.00 0.00 C ATOM 180 C GLU A 13 1.602 -4.810 6.225 1.00 0.00 C ATOM 181 O GLU A 13 1.239 -5.984 6.195 1.00 0.00 O ATOM 182 CB GLU A 13 3.564 -4.275 7.673 1.00 0.00 C ATOM 183 CG GLU A 13 5.075 -4.211 7.810 1.00 0.00 C ATOM 184 CD GLU A 13 5.526 -4.235 9.254 1.00 0.00 C ATOM 185 OE1 GLU A 13 5.421 -5.303 9.897 1.00 0.00 O ATOM 186 OE2 GLU A 13 5.995 -3.195 9.754 1.00 0.00 O ATOM 0 H GLU A 13 3.695 -2.475 5.989 1.00 0.00 H new ATOM 0 HA GLU A 13 3.640 -5.283 5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.133 -3.358 8.074 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.187 -5.097 8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.521 -5.052 7.279 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.442 -3.302 7.333 1.00 0.00 H new ATOM 191 N ALA A 14 0.752 -3.787 6.240 1.00 0.00 N ATOM 192 CA ALA A 14 -0.692 -3.990 6.186 1.00 0.00 C ATOM 193 C ALA A 14 -1.078 -4.713 4.904 1.00 0.00 C ATOM 194 O ALA A 14 -1.814 -5.699 4.929 1.00 0.00 O ATOM 195 CB ALA A 14 -1.426 -2.660 6.268 1.00 0.00 C ATOM 0 H ALA A 14 1.038 -2.809 6.289 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.980 -4.602 7.041 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.501 -2.835 6.226 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.175 -2.163 7.205 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.128 -2.028 5.431 1.00 0.00 H new ATOM 201 N LEU A 15 -0.557 -4.221 3.787 1.00 0.00 N ATOM 202 CA LEU A 15 -0.851 -4.799 2.486 1.00 0.00 C ATOM 203 C LEU A 15 -0.290 -6.213 2.379 1.00 0.00 C ATOM 204 O LEU A 15 -0.964 -7.119 1.893 1.00 0.00 O ATOM 205 CB LEU A 15 -0.284 -3.922 1.366 1.00 0.00 C ATOM 206 CG LEU A 15 -0.784 -2.473 1.339 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.342 -1.785 0.065 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.297 -2.416 1.484 1.00 0.00 C ATOM 0 H LEU A 15 0.074 -3.420 3.758 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.935 -4.849 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.802 -3.911 1.453 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.522 -4.387 0.409 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.346 -1.946 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.705 -0.757 0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.747 -1.785 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.749 -2.316 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.626 -1.377 1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.762 -2.961 0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.589 -2.869 2.432 1.00 0.00 H new ATOM 219 N TYR A 16 0.940 -6.397 2.850 1.00 0.00 N ATOM 220 CA TYR A 16 1.593 -7.703 2.816 1.00 0.00 C ATOM 221 C TYR A 16 0.846 -8.713 3.684 1.00 0.00 C ATOM 222 O TYR A 16 0.722 -9.883 3.326 1.00 0.00 O ATOM 223 CB TYR A 16 3.050 -7.582 3.280 1.00 0.00 C ATOM 224 CG TYR A 16 3.771 -8.910 3.398 1.00 0.00 C ATOM 225 CD1 TYR A 16 4.124 -9.636 2.267 1.00 0.00 C ATOM 226 CD2 TYR A 16 4.087 -9.441 4.643 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.773 -10.852 2.374 1.00 0.00 C ATOM 228 CE2 TYR A 16 4.735 -10.656 4.759 1.00 0.00 C ATOM 229 CZ TYR A 16 5.075 -11.358 3.623 1.00 0.00 C ATOM 230 OH TYR A 16 5.716 -12.572 3.737 1.00 0.00 O ATOM 0 H TYR A 16 1.507 -5.655 3.261 1.00 0.00 H new ATOM 0 HA TYR A 16 1.577 -8.062 1.787 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.592 -6.947 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.072 -7.081 4.248 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.888 -9.244 1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.821 -8.894 5.536 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.042 -11.403 1.485 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.974 -11.053 5.735 1.00 0.00 H new ATOM 0 HH TYR A 16 5.855 -12.781 4.684 1.00 0.00 H new ATOM 239 N ASP A 17 0.352 -8.257 4.824 1.00 0.00 N ATOM 240 CA ASP A 17 -0.381 -9.125 5.736 1.00 0.00 C ATOM 241 C ASP A 17 -1.761 -9.460 5.184 1.00 0.00 C ATOM 242 O ASP A 17 -2.205 -10.607 5.256 1.00 0.00 O ATOM 243 CB ASP A 17 -0.506 -8.476 7.115 1.00 0.00 C ATOM 244 CG ASP A 17 -1.437 -9.237 8.037 1.00 0.00 C ATOM 245 OD1 ASP A 17 -1.182 -10.432 8.300 1.00 0.00 O ATOM 246 OD2 ASP A 17 -2.421 -8.635 8.516 1.00 0.00 O ATOM 0 H ASP A 17 0.444 -7.292 5.141 1.00 0.00 H new ATOM 0 HA ASP A 17 0.181 -10.054 5.836 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.481 -8.413 7.573 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.870 -7.455 7.000 1.00 0.00 H new ATOM 250 N ALA A 18 -2.426 -8.462 4.618 1.00 0.00 N ATOM 251 CA ALA A 18 -3.760 -8.649 4.061 1.00 0.00 C ATOM 252 C ALA A 18 -3.716 -9.511 2.805 1.00 0.00 C ATOM 253 O ALA A 18 -4.597 -10.340 2.579 1.00 0.00 O ATOM 254 CB ALA A 18 -4.403 -7.305 3.757 1.00 0.00 C ATOM 0 H ALA A 18 -2.063 -7.513 4.532 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.365 -9.167 4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.398 -7.463 3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.481 -6.723 4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.791 -6.764 3.036 1.00 0.00 H new ATOM 260 N TYR A 19 -2.688 -9.314 1.991 1.00 0.00 N ATOM 261 CA TYR A 19 -2.547 -10.058 0.747 1.00 0.00 C ATOM 262 C TYR A 19 -1.184 -10.748 0.688 1.00 0.00 C ATOM 263 O TYR A 19 -0.276 -10.288 -0.001 1.00 0.00 O ATOM 264 CB TYR A 19 -2.711 -9.120 -0.453 1.00 0.00 C ATOM 265 CG TYR A 19 -3.929 -8.227 -0.369 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.207 -8.741 -0.550 1.00 0.00 C ATOM 267 CD2 TYR A 19 -3.799 -6.870 -0.097 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.319 -7.928 -0.464 1.00 0.00 C ATOM 269 CE2 TYR A 19 -4.907 -6.052 -0.005 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.165 -6.587 -0.190 1.00 0.00 C ATOM 271 OH TYR A 19 -7.273 -5.777 -0.090 1.00 0.00 O ATOM 0 H TYR A 19 -1.939 -8.645 2.170 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.326 -10.819 0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.821 -8.497 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.772 -9.717 -1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.332 -9.793 -0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.815 -6.449 0.045 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.306 -8.342 -0.611 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.790 -5.000 0.210 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.991 -4.860 0.108 1.00 0.00 H new ATOM 280 N PRO A 20 -1.025 -11.870 1.408 1.00 0.00 N ATOM 281 CA PRO A 20 0.248 -12.586 1.492 1.00 0.00 C ATOM 282 C PRO A 20 0.537 -13.407 0.241 1.00 0.00 C ATOM 283 O PRO A 20 1.690 -13.574 -0.155 1.00 0.00 O ATOM 284 CB PRO A 20 0.072 -13.519 2.701 1.00 0.00 C ATOM 285 CG PRO A 20 -1.270 -13.204 3.282 1.00 0.00 C ATOM 286 CD PRO A 20 -2.063 -12.531 2.201 1.00 0.00 C ATOM 0 HA PRO A 20 1.085 -11.895 1.589 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.129 -14.564 2.397 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.861 -13.357 3.435 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.769 -14.113 3.618 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.172 -12.554 4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.631 -13.248 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.779 -11.817 2.608 1.00 0.00 H new ATOM 291 N ASP A 21 -0.520 -13.920 -0.375 1.00 0.00 N ATOM 292 CA ASP A 21 -0.381 -14.745 -1.569 1.00 0.00 C ATOM 293 C ASP A 21 -0.420 -13.874 -2.819 1.00 0.00 C ATOM 294 O ASP A 21 -0.292 -14.367 -3.940 1.00 0.00 O ATOM 295 CB ASP A 21 -1.492 -15.800 -1.633 1.00 0.00 C ATOM 296 CG ASP A 21 -2.807 -15.254 -2.159 1.00 0.00 C ATOM 297 OD1 ASP A 21 -3.425 -14.401 -1.486 1.00 0.00 O ATOM 298 OD2 ASP A 21 -3.233 -15.675 -3.256 1.00 0.00 O ATOM 0 H ASP A 21 -1.483 -13.780 -0.068 1.00 0.00 H new ATOM 0 HA ASP A 21 0.581 -15.256 -1.520 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.167 -16.622 -2.270 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.650 -16.212 -0.636 1.00 0.00 H new ATOM 302 N LEU A 22 -0.588 -12.578 -2.617 1.00 0.00 N ATOM 303 CA LEU A 22 -0.677 -11.637 -3.719 1.00 0.00 C ATOM 304 C LEU A 22 0.653 -10.908 -3.865 1.00 0.00 C ATOM 305 O LEU A 22 1.095 -10.214 -2.950 1.00 0.00 O ATOM 306 CB LEU A 22 -1.818 -10.645 -3.459 1.00 0.00 C ATOM 307 CG LEU A 22 -2.444 -9.992 -4.698 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.747 -9.299 -4.323 1.00 0.00 C ATOM 309 CD2 LEU A 22 -1.485 -8.995 -5.332 1.00 0.00 C ATOM 0 H LEU A 22 -0.666 -12.152 -1.693 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.889 -12.168 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.605 -11.164 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.443 -9.855 -2.808 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.653 -10.775 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.183 -8.839 -5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.444 -10.031 -3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.548 -8.530 -3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.953 -8.546 -6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.242 -8.215 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.572 -9.509 -5.632 1.00 0.00 H new ATOM 320 N ASP A 23 1.291 -11.079 -5.012 1.00 0.00 N ATOM 321 CA ASP A 23 2.586 -10.460 -5.258 1.00 0.00 C ATOM 322 C ASP A 23 2.422 -8.996 -5.633 1.00 0.00 C ATOM 323 O ASP A 23 1.709 -8.664 -6.581 1.00 0.00 O ATOM 324 CB ASP A 23 3.343 -11.187 -6.375 1.00 0.00 C ATOM 325 CG ASP A 23 3.897 -12.529 -5.941 1.00 0.00 C ATOM 326 OD1 ASP A 23 4.939 -12.553 -5.259 1.00 0.00 O ATOM 327 OD2 ASP A 23 3.304 -13.566 -6.299 1.00 0.00 O ATOM 0 H ASP A 23 0.935 -11.640 -5.786 1.00 0.00 H new ATOM 0 HA ASP A 23 3.162 -10.533 -4.335 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.674 -11.334 -7.223 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.162 -10.557 -6.720 1.00 0.00 H new ATOM 331 N PRO A 24 3.097 -8.097 -4.896 1.00 0.00 N ATOM 332 CA PRO A 24 3.074 -6.654 -5.170 1.00 0.00 C ATOM 333 C PRO A 24 3.593 -6.332 -6.565 1.00 0.00 C ATOM 334 O PRO A 24 3.358 -5.251 -7.095 1.00 0.00 O ATOM 335 CB PRO A 24 4.005 -6.061 -4.108 1.00 0.00 C ATOM 336 CG PRO A 24 4.813 -7.211 -3.609 1.00 0.00 C ATOM 337 CD PRO A 24 3.930 -8.416 -3.726 1.00 0.00 C ATOM 0 HA PRO A 24 2.062 -6.251 -5.132 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.643 -5.286 -4.533 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.437 -5.599 -3.300 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.722 -7.334 -4.198 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.122 -7.052 -2.576 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.508 -9.328 -3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.328 -8.565 -2.830 1.00 0.00 H new ATOM 342 N LYS A 25 4.292 -7.296 -7.149 1.00 0.00 N ATOM 343 CA LYS A 25 4.816 -7.177 -8.501 1.00 0.00 C ATOM 344 C LYS A 25 3.671 -7.022 -9.503 1.00 0.00 C ATOM 345 O LYS A 25 3.798 -6.322 -10.510 1.00 0.00 O ATOM 346 CB LYS A 25 5.639 -8.423 -8.845 1.00 0.00 C ATOM 347 CG LYS A 25 6.640 -8.823 -7.767 1.00 0.00 C ATOM 348 CD LYS A 25 7.786 -7.830 -7.646 1.00 0.00 C ATOM 349 CE LYS A 25 8.685 -7.855 -8.869 1.00 0.00 C ATOM 350 NZ LYS A 25 9.819 -6.905 -8.740 1.00 0.00 N ATOM 0 H LYS A 25 4.511 -8.184 -6.697 1.00 0.00 H new ATOM 0 HA LYS A 25 5.452 -6.294 -8.556 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.960 -9.257 -9.023 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.176 -8.245 -9.777 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.127 -8.901 -6.809 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.041 -9.811 -7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.384 -6.826 -7.511 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.374 -8.060 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.071 -8.864 -9.016 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.101 -7.605 -9.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.410 -6.951 -9.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.451 -5.939 -8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.391 -7.158 -7.909 1.00 0.00 H new ATOM 360 N THR A 26 2.551 -7.681 -9.214 1.00 0.00 N ATOM 361 CA THR A 26 1.388 -7.643 -10.091 1.00 0.00 C ATOM 362 C THR A 26 0.434 -6.511 -9.712 1.00 0.00 C ATOM 363 O THR A 26 -0.672 -6.409 -10.247 1.00 0.00 O ATOM 364 CB THR A 26 0.623 -8.986 -10.076 1.00 0.00 C ATOM 365 OG1 THR A 26 0.280 -9.366 -8.732 1.00 0.00 O ATOM 366 CG2 THR A 26 1.455 -10.085 -10.715 1.00 0.00 C ATOM 0 H THR A 26 2.426 -8.249 -8.376 1.00 0.00 H new ATOM 0 HA THR A 26 1.764 -7.462 -11.098 1.00 0.00 H new ATOM 0 HB THR A 26 -0.293 -8.851 -10.651 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.774 -8.806 -8.098 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.898 -11.022 -10.694 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.678 -9.818 -11.748 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.387 -10.204 -10.162 1.00 0.00 H new ATOM 374 N VAL A 27 0.863 -5.662 -8.787 1.00 0.00 N ATOM 375 CA VAL A 27 0.027 -4.565 -8.324 1.00 0.00 C ATOM 376 C VAL A 27 0.474 -3.251 -8.943 1.00 0.00 C ATOM 377 O VAL A 27 1.633 -2.851 -8.818 1.00 0.00 O ATOM 378 CB VAL A 27 0.060 -4.432 -6.785 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.928 -3.377 -6.309 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.224 -5.771 -6.122 1.00 0.00 C ATOM 0 H VAL A 27 1.781 -5.712 -8.345 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.993 -4.790 -8.634 1.00 0.00 H new ATOM 0 HB VAL A 27 1.061 -4.113 -6.496 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.885 -3.303 -5.222 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.671 -2.413 -6.749 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.936 -3.658 -6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.196 -5.654 -5.039 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.210 -6.124 -6.423 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.530 -6.496 -6.428 1.00 0.00 H new ATOM 390 N ARG A 28 -0.444 -2.587 -9.621 1.00 0.00 N ATOM 391 CA ARG A 28 -0.158 -1.295 -10.212 1.00 0.00 C ATOM 392 C ARG A 28 -0.561 -0.187 -9.251 1.00 0.00 C ATOM 393 O ARG A 28 -1.190 -0.462 -8.225 1.00 0.00 O ATOM 394 CB ARG A 28 -0.903 -1.154 -11.537 1.00 0.00 C ATOM 395 CG ARG A 28 -0.573 -2.257 -12.530 1.00 0.00 C ATOM 396 CD ARG A 28 -1.651 -2.381 -13.588 1.00 0.00 C ATOM 397 NE ARG A 28 -2.960 -2.619 -12.981 1.00 0.00 N ATOM 398 CZ ARG A 28 -4.093 -2.720 -13.665 1.00 0.00 C ATOM 399 NH1 ARG A 28 -4.079 -2.709 -14.990 1.00 0.00 N ATOM 400 NH2 ARG A 28 -5.243 -2.849 -13.019 1.00 0.00 N ATOM 0 H ARG A 28 -1.395 -2.922 -9.776 1.00 0.00 H new ATOM 0 HA ARG A 28 0.912 -1.215 -10.405 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.976 -1.156 -11.345 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.660 -0.189 -11.982 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.385 -2.047 -13.006 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.466 -3.205 -12.003 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.684 -1.470 -14.186 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.407 -3.199 -14.266 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.005 -2.713 -11.966 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.194 -2.623 -15.490 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.953 -2.787 -15.510 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.256 -2.870 -11.999 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.116 -2.927 -13.542 1.00 0.00 H new ATOM 411 N PHE A 29 -0.229 1.055 -9.571 1.00 0.00 N ATOM 412 CA PHE A 29 -0.520 2.163 -8.668 1.00 0.00 C ATOM 413 C PHE A 29 -2.025 2.334 -8.487 1.00 0.00 C ATOM 414 O PHE A 29 -2.503 2.595 -7.381 1.00 0.00 O ATOM 415 CB PHE A 29 0.118 3.458 -9.173 1.00 0.00 C ATOM 416 CG PHE A 29 1.620 3.423 -9.150 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.310 3.640 -7.969 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.341 3.165 -10.304 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.690 3.600 -7.938 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.723 3.126 -10.280 1.00 0.00 C ATOM 421 CZ PHE A 29 4.398 3.342 -9.095 1.00 0.00 C ATOM 0 H PHE A 29 0.237 1.321 -10.438 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.087 1.930 -7.695 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.219 3.649 -10.192 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.230 4.290 -8.561 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.762 3.843 -7.061 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.818 2.992 -11.233 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.215 3.770 -7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.274 2.927 -11.187 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.477 3.309 -9.073 1.00 0.00 H new ATOM 430 N THR A 30 -2.772 2.148 -9.569 1.00 0.00 N ATOM 431 CA THR A 30 -4.224 2.245 -9.523 1.00 0.00 C ATOM 432 C THR A 30 -4.820 1.176 -8.612 1.00 0.00 C ATOM 433 O THR A 30 -5.789 1.427 -7.898 1.00 0.00 O ATOM 434 CB THR A 30 -4.829 2.106 -10.932 1.00 0.00 C ATOM 435 OG1 THR A 30 -4.265 0.965 -11.594 1.00 0.00 O ATOM 436 CG2 THR A 30 -4.573 3.353 -11.761 1.00 0.00 C ATOM 0 H THR A 30 -2.394 1.929 -10.491 1.00 0.00 H new ATOM 0 HA THR A 30 -4.469 3.228 -9.122 1.00 0.00 H new ATOM 0 HB THR A 30 -5.906 1.975 -10.828 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.655 0.880 -12.489 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.011 3.228 -12.751 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.025 4.215 -11.271 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.499 3.512 -11.857 1.00 0.00 H new ATOM 444 N ASP A 31 -4.218 -0.010 -8.626 1.00 0.00 N ATOM 445 CA ASP A 31 -4.714 -1.130 -7.832 1.00 0.00 C ATOM 446 C ASP A 31 -4.440 -0.886 -6.361 1.00 0.00 C ATOM 447 O ASP A 31 -5.348 -0.928 -5.531 1.00 0.00 O ATOM 448 CB ASP A 31 -4.049 -2.446 -8.248 1.00 0.00 C ATOM 449 CG ASP A 31 -4.180 -2.749 -9.725 1.00 0.00 C ATOM 450 OD1 ASP A 31 -5.306 -2.696 -10.260 1.00 0.00 O ATOM 451 OD2 ASP A 31 -3.152 -3.062 -10.357 1.00 0.00 O ATOM 0 H ASP A 31 -3.387 -0.220 -9.178 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.787 -1.208 -8.006 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.992 -2.408 -7.985 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.490 -3.263 -7.677 1.00 0.00 H new ATOM 455 N MET A 32 -3.179 -0.611 -6.050 1.00 0.00 N ATOM 456 CA MET A 32 -2.757 -0.399 -4.674 1.00 0.00 C ATOM 457 C MET A 32 -3.519 0.770 -4.065 1.00 0.00 C ATOM 458 O MET A 32 -3.939 0.709 -2.911 1.00 0.00 O ATOM 459 CB MET A 32 -1.246 -0.149 -4.620 1.00 0.00 C ATOM 460 CG MET A 32 -0.620 -0.470 -3.270 1.00 0.00 C ATOM 461 SD MET A 32 -1.025 0.730 -1.983 1.00 0.00 S ATOM 462 CE MET A 32 0.091 2.059 -2.400 1.00 0.00 C ATOM 0 H MET A 32 -2.429 -0.530 -6.737 1.00 0.00 H new ATOM 0 HA MET A 32 -2.980 -1.294 -4.092 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.760 -0.750 -5.388 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.051 0.896 -4.862 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.951 -1.458 -2.951 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.463 -0.518 -3.383 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.104 2.790 -1.592 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.095 1.659 -2.545 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.244 2.540 -3.319 1.00 0.00 H new ATOM 470 N HIS A 33 -3.732 1.814 -4.865 1.00 0.00 N ATOM 471 CA HIS A 33 -4.469 2.990 -4.413 1.00 0.00 C ATOM 472 C HIS A 33 -5.835 2.601 -3.869 1.00 0.00 C ATOM 473 O HIS A 33 -6.304 3.169 -2.891 1.00 0.00 O ATOM 474 CB HIS A 33 -4.661 4.003 -5.549 1.00 0.00 C ATOM 475 CG HIS A 33 -5.334 5.267 -5.102 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.705 5.451 -5.105 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.811 6.403 -4.591 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.987 6.643 -4.606 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.855 7.236 -4.291 1.00 0.00 N ATOM 0 H HIS A 33 -3.404 1.868 -5.829 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.876 3.449 -3.621 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.689 4.248 -5.978 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.252 3.544 -6.341 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.391 4.774 -5.439 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.762 6.615 -4.446 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.976 7.058 -4.479 1.00 0.00 H new ATOM 487 N GLN A 34 -6.458 1.622 -4.500 1.00 0.00 N ATOM 488 CA GLN A 34 -7.818 1.248 -4.156 1.00 0.00 C ATOM 489 C GLN A 34 -7.849 0.409 -2.893 1.00 0.00 C ATOM 490 O GLN A 34 -8.700 0.609 -2.027 1.00 0.00 O ATOM 491 CB GLN A 34 -8.473 0.490 -5.309 1.00 0.00 C ATOM 492 CG GLN A 34 -8.664 1.335 -6.557 1.00 0.00 C ATOM 493 CD GLN A 34 -9.282 2.685 -6.254 1.00 0.00 C ATOM 494 OE1 GLN A 34 -8.574 3.667 -6.027 1.00 0.00 O ATOM 495 NE2 GLN A 34 -10.604 2.737 -6.216 1.00 0.00 N ATOM 0 H GLN A 34 -6.044 1.072 -5.253 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.381 2.163 -3.972 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.862 -0.378 -5.557 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -9.442 0.114 -4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.700 1.481 -7.044 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.299 0.798 -7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.153 1.900 -6.411 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.074 3.614 -5.992 1.00 0.00 H new ATOM 502 N TRP A 35 -6.908 -0.513 -2.784 1.00 0.00 N ATOM 503 CA TRP A 35 -6.850 -1.404 -1.638 1.00 0.00 C ATOM 504 C TRP A 35 -6.445 -0.633 -0.390 1.00 0.00 C ATOM 505 O TRP A 35 -6.975 -0.866 0.694 1.00 0.00 O ATOM 506 CB TRP A 35 -5.863 -2.545 -1.895 1.00 0.00 C ATOM 507 CG TRP A 35 -6.129 -3.296 -3.167 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.279 -3.290 -3.902 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.225 -4.173 -3.848 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.136 -4.092 -5.007 1.00 0.00 N ATOM 511 CE2 TRP A 35 -5.888 -4.649 -4.993 1.00 0.00 C ATOM 512 CE3 TRP A 35 -3.915 -4.596 -3.604 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.287 -5.527 -5.891 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.321 -5.469 -4.495 1.00 0.00 C ATOM 515 CH2 TRP A 35 -4.007 -5.927 -5.626 1.00 0.00 C ATOM 0 H TRP A 35 -6.173 -0.664 -3.475 1.00 0.00 H new ATOM 0 HA TRP A 35 -7.841 -1.830 -1.482 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -4.852 -2.139 -1.928 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -5.900 -3.242 -1.057 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.171 -2.735 -3.651 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -7.846 -4.247 -5.723 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.377 -4.247 -2.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -5.813 -5.879 -6.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.310 -5.804 -4.316 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -3.515 -6.610 -6.303 1.00 0.00 H new ATOM 525 N ILE A 36 -5.514 0.298 -0.556 1.00 0.00 N ATOM 526 CA ILE A 36 -5.030 1.104 0.554 1.00 0.00 C ATOM 527 C ILE A 36 -6.089 2.137 0.962 1.00 0.00 C ATOM 528 O ILE A 36 -6.246 2.446 2.141 1.00 0.00 O ATOM 529 CB ILE A 36 -3.673 1.785 0.191 1.00 0.00 C ATOM 530 CG1 ILE A 36 -2.849 2.120 1.446 1.00 0.00 C ATOM 531 CG2 ILE A 36 -3.875 3.035 -0.657 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.360 3.294 2.256 1.00 0.00 C ATOM 0 H ILE A 36 -5.079 0.513 -1.453 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.850 0.453 1.410 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.112 1.061 -0.401 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.821 1.240 2.089 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.823 2.327 1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.906 3.479 -0.888 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.382 2.768 -1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.481 3.754 -0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.713 3.450 3.119 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.361 4.191 1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.375 3.087 2.596 1.00 0.00 H new ATOM 543 N CYS A 37 -6.850 2.624 -0.011 1.00 0.00 N ATOM 544 CA CYS A 37 -7.855 3.650 0.246 1.00 0.00 C ATOM 545 C CYS A 37 -9.024 3.084 1.047 1.00 0.00 C ATOM 546 O CYS A 37 -9.751 3.824 1.715 1.00 0.00 O ATOM 547 CB CYS A 37 -8.358 4.234 -1.075 1.00 0.00 C ATOM 548 SG CYS A 37 -9.495 5.625 -0.899 1.00 0.00 S ATOM 0 H CYS A 37 -6.791 2.326 -0.985 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.391 4.441 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.500 4.556 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.855 3.445 -1.640 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.136 5.522 0.227 1.00 0.00 H new ATOM 553 N ASP A 38 -9.202 1.775 0.987 1.00 0.00 N ATOM 554 CA ASP A 38 -10.300 1.137 1.694 1.00 0.00 C ATOM 555 C ASP A 38 -9.773 0.274 2.837 1.00 0.00 C ATOM 556 O ASP A 38 -10.365 -0.744 3.197 1.00 0.00 O ATOM 557 CB ASP A 38 -11.149 0.303 0.730 1.00 0.00 C ATOM 558 CG ASP A 38 -12.588 0.183 1.193 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.276 1.226 1.263 1.00 0.00 O ATOM 560 OD2 ASP A 38 -13.047 -0.946 1.458 1.00 0.00 O ATOM 0 H ASP A 38 -8.605 1.137 0.460 1.00 0.00 H new ATOM 0 HA ASP A 38 -10.934 1.915 2.119 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -11.124 0.758 -0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.715 -0.692 0.634 1.00 0.00 H new ATOM 564 N LEU A 39 -8.641 0.682 3.397 1.00 0.00 N ATOM 565 CA LEU A 39 -8.095 0.020 4.571 1.00 0.00 C ATOM 566 C LEU A 39 -8.804 0.518 5.819 1.00 0.00 C ATOM 567 O LEU A 39 -9.037 1.714 5.975 1.00 0.00 O ATOM 568 CB LEU A 39 -6.592 0.283 4.709 1.00 0.00 C ATOM 569 CG LEU A 39 -5.706 -0.363 3.646 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.240 -0.088 3.934 1.00 0.00 C ATOM 571 CD2 LEU A 39 -5.963 -1.857 3.577 1.00 0.00 C ATOM 0 H LEU A 39 -8.085 1.467 3.057 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.251 -1.052 4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.427 1.360 4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.269 -0.070 5.688 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.954 0.075 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.624 -0.556 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.065 0.988 3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.978 -0.498 4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.323 -2.301 2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.743 -2.309 4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.008 -2.035 3.323 1.00 0.00 H new ATOM 582 N GLU A 40 -9.137 -0.410 6.705 1.00 0.00 N ATOM 583 CA GLU A 40 -9.839 -0.085 7.938 1.00 0.00 C ATOM 584 C GLU A 40 -8.958 0.765 8.851 1.00 0.00 C ATOM 585 O GLU A 40 -9.452 1.624 9.581 1.00 0.00 O ATOM 586 CB GLU A 40 -10.273 -1.372 8.644 1.00 0.00 C ATOM 587 CG GLU A 40 -11.223 -1.150 9.809 1.00 0.00 C ATOM 588 CD GLU A 40 -11.768 -2.450 10.360 1.00 0.00 C ATOM 589 OE1 GLU A 40 -12.690 -3.021 9.739 1.00 0.00 O ATOM 590 OE2 GLU A 40 -11.281 -2.908 11.416 1.00 0.00 O ATOM 0 H GLU A 40 -8.930 -1.402 6.591 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.728 0.497 7.695 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.753 -2.028 7.918 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.386 -1.892 9.006 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.703 -0.611 10.601 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.051 -0.520 9.485 1.00 0.00 H new ATOM 595 N ASP A 41 -7.652 0.534 8.785 1.00 0.00 N ATOM 596 CA ASP A 41 -6.697 1.291 9.595 1.00 0.00 C ATOM 597 C ASP A 41 -6.334 2.607 8.923 1.00 0.00 C ATOM 598 O ASP A 41 -5.806 3.519 9.563 1.00 0.00 O ATOM 599 CB ASP A 41 -5.419 0.487 9.836 1.00 0.00 C ATOM 600 CG ASP A 41 -5.665 -0.797 10.600 1.00 0.00 C ATOM 601 OD1 ASP A 41 -5.775 -0.743 11.846 1.00 0.00 O ATOM 602 OD2 ASP A 41 -5.740 -1.864 9.962 1.00 0.00 O ATOM 0 H ASP A 41 -7.228 -0.170 8.181 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.179 1.495 10.551 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.958 0.250 8.877 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.708 1.102 10.388 1.00 0.00 H new ATOM 606 N PHE A 42 -6.595 2.704 7.628 1.00 0.00 N ATOM 607 CA PHE A 42 -6.288 3.922 6.895 1.00 0.00 C ATOM 608 C PHE A 42 -7.450 4.906 6.951 1.00 0.00 C ATOM 609 O PHE A 42 -8.607 4.529 6.780 1.00 0.00 O ATOM 610 CB PHE A 42 -5.938 3.621 5.438 1.00 0.00 C ATOM 611 CG PHE A 42 -5.818 4.859 4.591 1.00 0.00 C ATOM 612 CD1 PHE A 42 -4.706 5.680 4.695 1.00 0.00 C ATOM 613 CD2 PHE A 42 -6.828 5.212 3.708 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.604 6.828 3.934 1.00 0.00 C ATOM 615 CE2 PHE A 42 -6.729 6.356 2.944 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.618 7.166 3.058 1.00 0.00 C ATOM 0 H PHE A 42 -7.014 1.962 7.068 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.421 4.375 7.375 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.997 3.072 5.403 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -6.703 2.971 5.014 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.911 5.419 5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.702 4.584 3.618 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.733 7.461 4.023 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.520 6.617 2.257 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.541 8.064 2.463 1.00 0.00 H new ATOM 625 N ASP A 43 -7.121 6.171 7.183 1.00 0.00 N ATOM 626 CA ASP A 43 -8.113 7.236 7.209 1.00 0.00 C ATOM 627 C ASP A 43 -7.410 8.588 7.257 1.00 0.00 C ATOM 628 O ASP A 43 -7.344 9.231 8.303 1.00 0.00 O ATOM 629 CB ASP A 43 -9.042 7.078 8.418 1.00 0.00 C ATOM 630 CG ASP A 43 -10.256 7.983 8.344 1.00 0.00 C ATOM 631 OD1 ASP A 43 -11.276 7.566 7.758 1.00 0.00 O ATOM 632 OD2 ASP A 43 -10.195 9.110 8.874 1.00 0.00 O ATOM 0 H ASP A 43 -6.166 6.485 7.357 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.718 7.177 6.304 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -9.370 6.041 8.486 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -8.486 7.296 9.330 1.00 0.00 H new ATOM 636 N ASP A 44 -6.850 9.011 6.133 1.00 0.00 N ATOM 637 CA ASP A 44 -6.119 10.272 6.095 1.00 0.00 C ATOM 638 C ASP A 44 -6.601 11.152 4.948 1.00 0.00 C ATOM 639 O ASP A 44 -7.418 12.051 5.152 1.00 0.00 O ATOM 640 CB ASP A 44 -4.611 10.036 5.983 1.00 0.00 C ATOM 641 CG ASP A 44 -3.823 11.311 6.191 1.00 0.00 C ATOM 642 OD1 ASP A 44 -3.819 11.826 7.329 1.00 0.00 O ATOM 643 OD2 ASP A 44 -3.212 11.808 5.222 1.00 0.00 O ATOM 0 H ASP A 44 -6.886 8.509 5.246 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.316 10.790 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.304 9.295 6.721 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.380 9.623 5.001 1.00 0.00 H new ATOM 647 N ASP A 45 -6.104 10.891 3.744 1.00 0.00 N ATOM 648 CA ASP A 45 -6.517 11.649 2.568 1.00 0.00 C ATOM 649 C ASP A 45 -6.551 10.740 1.344 1.00 0.00 C ATOM 650 O ASP A 45 -5.523 10.482 0.725 1.00 0.00 O ATOM 651 CB ASP A 45 -5.566 12.821 2.313 1.00 0.00 C ATOM 652 CG ASP A 45 -6.147 13.846 1.356 1.00 0.00 C ATOM 653 OD1 ASP A 45 -6.567 13.465 0.242 1.00 0.00 O ATOM 654 OD2 ASP A 45 -6.194 15.041 1.723 1.00 0.00 O ATOM 0 H ASP A 45 -5.416 10.162 3.557 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.516 12.045 2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.331 13.306 3.260 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.628 12.442 1.908 1.00 0.00 H new ATOM 658 N PRO A 46 -7.739 10.247 0.978 1.00 0.00 N ATOM 659 CA PRO A 46 -7.897 9.292 -0.128 1.00 0.00 C ATOM 660 C PRO A 46 -7.788 9.935 -1.508 1.00 0.00 C ATOM 661 O PRO A 46 -7.694 9.237 -2.519 1.00 0.00 O ATOM 662 CB PRO A 46 -9.312 8.760 0.087 1.00 0.00 C ATOM 663 CG PRO A 46 -10.041 9.875 0.751 1.00 0.00 C ATOM 664 CD PRO A 46 -9.031 10.578 1.614 1.00 0.00 C ATOM 0 HA PRO A 46 -7.113 8.535 -0.117 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.781 8.489 -0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.308 7.865 0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.466 10.557 0.014 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -10.870 9.497 1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.203 11.654 1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -9.072 10.227 2.645 1.00 0.00 H new ATOM 669 N GLN A 47 -7.801 11.259 -1.556 1.00 0.00 N ATOM 670 CA GLN A 47 -7.854 11.965 -2.827 1.00 0.00 C ATOM 671 C GLN A 47 -6.495 12.527 -3.232 1.00 0.00 C ATOM 672 O GLN A 47 -6.255 12.771 -4.413 1.00 0.00 O ATOM 673 CB GLN A 47 -8.903 13.076 -2.763 1.00 0.00 C ATOM 674 CG GLN A 47 -10.318 12.553 -2.566 1.00 0.00 C ATOM 675 CD GLN A 47 -10.783 11.666 -3.710 1.00 0.00 C ATOM 676 OE1 GLN A 47 -11.379 12.139 -4.679 1.00 0.00 O ATOM 677 NE2 GLN A 47 -10.518 10.370 -3.605 1.00 0.00 N ATOM 0 H GLN A 47 -7.776 11.863 -0.734 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.139 11.245 -3.594 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.656 13.754 -1.946 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.863 13.659 -3.683 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.366 11.991 -1.634 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.001 13.396 -2.465 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.022 10.015 -2.787 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.810 9.728 -4.342 1.00 0.00 H new ATOM 684 N ALA A 48 -5.614 12.746 -2.261 1.00 0.00 N ATOM 685 CA ALA A 48 -4.252 13.173 -2.568 1.00 0.00 C ATOM 686 C ALA A 48 -3.461 12.013 -3.161 1.00 0.00 C ATOM 687 O ALA A 48 -3.520 11.768 -4.367 1.00 0.00 O ATOM 688 CB ALA A 48 -3.549 13.711 -1.328 1.00 0.00 C ATOM 0 H ALA A 48 -5.814 12.637 -1.267 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.307 13.979 -3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.537 14.021 -1.589 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.101 14.566 -0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.505 12.931 -0.568 1.00 0.00 H new ATOM 694 N SER A 49 -2.753 11.288 -2.292 1.00 0.00 N ATOM 695 CA SER A 49 -2.021 10.076 -2.665 1.00 0.00 C ATOM 696 C SER A 49 -1.245 10.233 -3.975 1.00 0.00 C ATOM 697 O SER A 49 -1.531 9.556 -4.965 1.00 0.00 O ATOM 698 CB SER A 49 -2.986 8.890 -2.741 1.00 0.00 C ATOM 699 OG SER A 49 -4.157 9.222 -3.471 1.00 0.00 O ATOM 0 H SER A 49 -2.671 11.527 -1.304 1.00 0.00 H new ATOM 0 HA SER A 49 -1.278 9.891 -1.889 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.488 8.044 -3.214 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.260 8.577 -1.734 1.00 0.00 H new ATOM 0 HG SER A 49 -4.721 8.426 -3.564 1.00 0.00 H new ATOM 704 N ASN A 50 -0.276 11.143 -3.974 1.00 0.00 N ATOM 705 CA ASN A 50 0.593 11.347 -5.137 1.00 0.00 C ATOM 706 C ASN A 50 1.347 10.070 -5.509 1.00 0.00 C ATOM 707 O ASN A 50 1.463 9.157 -4.687 1.00 0.00 O ATOM 708 CB ASN A 50 1.599 12.472 -4.881 1.00 0.00 C ATOM 709 CG ASN A 50 0.978 13.850 -4.971 1.00 0.00 C ATOM 710 OD1 ASN A 50 0.938 14.452 -6.043 1.00 0.00 O ATOM 711 ND2 ASN A 50 0.501 14.364 -3.852 1.00 0.00 N ATOM 0 H ASN A 50 -0.070 11.753 -3.183 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.054 11.625 -5.969 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.039 12.341 -3.892 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.412 12.397 -5.604 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.080 15.293 -3.856 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.553 13.832 -2.983 1.00 0.00 H new ATOM 717 N GLU A 51 1.854 10.005 -6.739 1.00 0.00 N ATOM 718 CA GLU A 51 2.566 8.819 -7.218 1.00 0.00 C ATOM 719 C GLU A 51 3.680 8.410 -6.258 1.00 0.00 C ATOM 720 O GLU A 51 3.753 7.250 -5.849 1.00 0.00 O ATOM 721 CB GLU A 51 3.158 9.045 -8.614 1.00 0.00 C ATOM 722 CG GLU A 51 2.132 9.417 -9.674 1.00 0.00 C ATOM 723 CD GLU A 51 1.884 10.908 -9.745 1.00 0.00 C ATOM 724 OE1 GLU A 51 1.106 11.429 -8.922 1.00 0.00 O ATOM 725 OE2 GLU A 51 2.486 11.568 -10.619 1.00 0.00 O ATOM 0 H GLU A 51 1.786 10.759 -7.423 1.00 0.00 H new ATOM 0 HA GLU A 51 1.832 8.015 -7.271 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.906 9.835 -8.555 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.676 8.139 -8.928 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.474 9.063 -10.646 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.193 8.906 -9.461 1.00 0.00 H new ATOM 730 N LYS A 52 4.525 9.371 -5.881 1.00 0.00 N ATOM 731 CA LYS A 52 5.648 9.115 -4.982 1.00 0.00 C ATOM 732 C LYS A 52 5.173 8.479 -3.680 1.00 0.00 C ATOM 733 O LYS A 52 5.899 7.711 -3.047 1.00 0.00 O ATOM 734 CB LYS A 52 6.384 10.413 -4.658 1.00 0.00 C ATOM 735 CG LYS A 52 7.729 10.184 -3.989 1.00 0.00 C ATOM 736 CD LYS A 52 7.960 11.135 -2.825 1.00 0.00 C ATOM 737 CE LYS A 52 7.021 10.845 -1.659 1.00 0.00 C ATOM 738 NZ LYS A 52 7.157 9.446 -1.161 1.00 0.00 N ATOM 0 H LYS A 52 4.450 10.341 -6.188 1.00 0.00 H new ATOM 0 HA LYS A 52 6.324 8.428 -5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.534 10.978 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.760 11.025 -4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.785 9.155 -3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.525 10.311 -4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.993 11.052 -2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.815 12.162 -3.161 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.229 11.540 -0.846 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.991 11.019 -1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.718 9.368 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.684 8.795 -1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.165 9.198 -1.094 1.00 0.00 H new ATOM 748 N ILE A 53 3.961 8.822 -3.276 1.00 0.00 N ATOM 749 CA ILE A 53 3.371 8.271 -2.068 1.00 0.00 C ATOM 750 C ILE A 53 3.070 6.789 -2.257 1.00 0.00 C ATOM 751 O ILE A 53 3.540 5.942 -1.496 1.00 0.00 O ATOM 752 CB ILE A 53 2.068 9.009 -1.700 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.340 10.490 -1.409 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.405 8.343 -0.510 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.212 10.728 -0.195 1.00 0.00 C ATOM 0 H ILE A 53 3.363 9.484 -3.771 1.00 0.00 H new ATOM 0 HA ILE A 53 4.090 8.400 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 53 1.391 8.954 -2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.817 10.939 -2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.389 11.003 -1.267 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.486 8.874 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.170 7.308 -0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.081 8.368 0.344 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.358 11.799 -0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.728 10.310 0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.179 10.246 -0.341 1.00 0.00 H new ATOM 766 N LEU A 54 2.303 6.490 -3.298 1.00 0.00 N ATOM 767 CA LEU A 54 1.914 5.120 -3.606 1.00 0.00 C ATOM 768 C LEU A 54 3.142 4.269 -3.908 1.00 0.00 C ATOM 769 O LEU A 54 3.205 3.095 -3.543 1.00 0.00 O ATOM 770 CB LEU A 54 0.960 5.097 -4.802 1.00 0.00 C ATOM 771 CG LEU A 54 -0.306 5.945 -4.644 1.00 0.00 C ATOM 772 CD1 LEU A 54 -1.123 5.933 -5.926 1.00 0.00 C ATOM 773 CD2 LEU A 54 -1.140 5.445 -3.473 1.00 0.00 C ATOM 0 H LEU A 54 1.935 7.185 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 54 1.406 4.705 -2.736 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.500 5.441 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.665 4.065 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.007 6.973 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.018 6.541 -5.793 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.526 6.340 -6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.412 4.909 -6.164 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -2.035 6.059 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.428 4.408 -3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.555 5.509 -2.556 1.00 0.00 H new ATOM 784 N GLU A 55 4.120 4.881 -4.563 1.00 0.00 N ATOM 785 CA GLU A 55 5.356 4.205 -4.928 1.00 0.00 C ATOM 786 C GLU A 55 6.124 3.768 -3.688 1.00 0.00 C ATOM 787 O GLU A 55 6.573 2.630 -3.604 1.00 0.00 O ATOM 788 CB GLU A 55 6.215 5.128 -5.795 1.00 0.00 C ATOM 789 CG GLU A 55 7.519 4.502 -6.254 1.00 0.00 C ATOM 790 CD GLU A 55 8.262 5.383 -7.233 1.00 0.00 C ATOM 791 OE1 GLU A 55 8.804 6.426 -6.814 1.00 0.00 O ATOM 792 OE2 GLU A 55 8.291 5.043 -8.435 1.00 0.00 O ATOM 0 H GLU A 55 4.078 5.857 -4.855 1.00 0.00 H new ATOM 0 HA GLU A 55 5.108 3.310 -5.499 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.639 5.428 -6.671 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.437 6.035 -5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.152 4.310 -5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.313 3.538 -6.719 1.00 0.00 H new ATOM 797 N ALA A 56 6.249 4.666 -2.717 1.00 0.00 N ATOM 798 CA ALA A 56 6.955 4.362 -1.475 1.00 0.00 C ATOM 799 C ALA A 56 6.314 3.177 -0.762 1.00 0.00 C ATOM 800 O ALA A 56 7.003 2.313 -0.216 1.00 0.00 O ATOM 801 CB ALA A 56 6.973 5.580 -0.565 1.00 0.00 C ATOM 0 H ALA A 56 5.871 5.612 -2.765 1.00 0.00 H new ATOM 0 HA ALA A 56 7.982 4.095 -1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.503 5.338 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.479 6.403 -1.069 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.950 5.873 -0.329 1.00 0.00 H new ATOM 807 N ILE A 57 4.989 3.133 -0.793 1.00 0.00 N ATOM 808 CA ILE A 57 4.242 2.055 -0.164 1.00 0.00 C ATOM 809 C ILE A 57 4.392 0.761 -0.964 1.00 0.00 C ATOM 810 O ILE A 57 4.420 -0.336 -0.405 1.00 0.00 O ATOM 811 CB ILE A 57 2.751 2.425 -0.032 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.606 3.732 0.751 1.00 0.00 C ATOM 813 CG2 ILE A 57 1.980 1.307 0.649 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.192 4.273 0.786 1.00 0.00 C ATOM 0 H ILE A 57 4.408 3.836 -1.250 1.00 0.00 H new ATOM 0 HA ILE A 57 4.650 1.900 0.835 1.00 0.00 H new ATOM 0 HB ILE A 57 2.335 2.564 -1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.948 3.572 1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.261 4.483 0.310 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.930 1.588 0.733 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.066 0.394 0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.390 1.136 1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.171 5.200 1.359 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.851 4.467 -0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.534 3.542 1.255 1.00 0.00 H new ATOM 825 N LEU A 58 4.511 0.897 -2.272 1.00 0.00 N ATOM 826 CA LEU A 58 4.708 -0.253 -3.142 1.00 0.00 C ATOM 827 C LEU A 58 6.120 -0.812 -2.936 1.00 0.00 C ATOM 828 O LEU A 58 6.319 -2.025 -2.879 1.00 0.00 O ATOM 829 CB LEU A 58 4.477 0.163 -4.605 1.00 0.00 C ATOM 830 CG LEU A 58 4.095 -0.957 -5.585 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.293 -1.826 -5.927 1.00 0.00 C ATOM 832 CD2 LEU A 58 2.970 -1.807 -5.015 1.00 0.00 C ATOM 0 H LEU A 58 4.475 1.793 -2.758 1.00 0.00 H new ATOM 0 HA LEU A 58 3.992 -1.037 -2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.690 0.917 -4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.386 0.641 -4.971 1.00 0.00 H new ATOM 0 HG LEU A 58 3.747 -0.487 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.988 -2.608 -6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.068 -1.213 -6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.684 -2.281 -5.017 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.714 -2.594 -5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.293 -2.255 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.096 -1.181 -4.837 1.00 0.00 H new ATOM 843 N LEU A 59 7.089 0.092 -2.793 1.00 0.00 N ATOM 844 CA LEU A 59 8.489 -0.287 -2.591 1.00 0.00 C ATOM 845 C LEU A 59 8.676 -1.067 -1.292 1.00 0.00 C ATOM 846 O LEU A 59 9.417 -2.053 -1.255 1.00 0.00 O ATOM 847 CB LEU A 59 9.388 0.952 -2.580 1.00 0.00 C ATOM 848 CG LEU A 59 9.465 1.722 -3.901 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.337 2.958 -3.746 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.003 0.828 -5.009 1.00 0.00 C ATOM 0 H LEU A 59 6.929 1.099 -2.813 1.00 0.00 H new ATOM 0 HA LEU A 59 8.774 -0.931 -3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.033 1.630 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.396 0.646 -2.299 1.00 0.00 H new ATOM 0 HG LEU A 59 8.459 2.041 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.381 3.494 -4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.913 3.609 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.343 2.659 -3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.051 1.392 -5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.001 0.480 -4.744 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.343 -0.030 -5.138 1.00 0.00 H new ATOM 861 N VAL A 60 8.010 -0.630 -0.228 1.00 0.00 N ATOM 862 CA VAL A 60 8.112 -1.320 1.053 1.00 0.00 C ATOM 863 C VAL A 60 7.381 -2.662 0.996 1.00 0.00 C ATOM 864 O VAL A 60 7.793 -3.631 1.632 1.00 0.00 O ATOM 865 CB VAL A 60 7.576 -0.460 2.227 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.089 -0.197 2.096 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.890 -1.119 3.560 1.00 0.00 C ATOM 0 H VAL A 60 7.401 0.188 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 60 9.171 -1.498 1.241 1.00 0.00 H new ATOM 0 HB VAL A 60 8.083 0.504 2.187 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.751 0.408 2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.894 0.335 1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.551 -1.145 2.092 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.506 -0.500 4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.420 -2.102 3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.969 -1.228 3.667 1.00 0.00 H new ATOM 877 N TRP A 61 6.314 -2.723 0.203 1.00 0.00 N ATOM 878 CA TRP A 61 5.589 -3.970 -0.002 1.00 0.00 C ATOM 879 C TRP A 61 6.500 -4.969 -0.709 1.00 0.00 C ATOM 880 O TRP A 61 6.557 -6.138 -0.344 1.00 0.00 O ATOM 881 CB TRP A 61 4.316 -3.723 -0.823 1.00 0.00 C ATOM 882 CG TRP A 61 3.339 -4.870 -0.816 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.509 -6.103 -0.248 1.00 0.00 C ATOM 884 CD2 TRP A 61 2.034 -4.884 -1.408 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.391 -6.876 -0.452 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.473 -6.150 -1.160 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.286 -3.945 -2.123 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.199 -6.502 -1.600 1.00 0.00 C ATOM 889 CZ3 TRP A 61 0.022 -4.295 -2.561 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.510 -5.563 -2.297 1.00 0.00 C ATOM 0 H TRP A 61 5.935 -1.925 -0.306 1.00 0.00 H new ATOM 0 HA TRP A 61 5.290 -4.378 0.964 1.00 0.00 H new ATOM 0 HB2 TRP A 61 3.817 -2.834 -0.438 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.599 -3.509 -1.854 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.393 -6.422 0.283 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.266 -7.835 -0.128 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.688 -2.964 -2.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.213 -7.480 -1.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.565 -3.578 -3.116 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.501 -5.805 -2.651 1.00 0.00 H new ATOM 900 N LEU A 62 7.228 -4.483 -1.709 1.00 0.00 N ATOM 901 CA LEU A 62 8.204 -5.300 -2.419 1.00 0.00 C ATOM 902 C LEU A 62 9.284 -5.796 -1.466 1.00 0.00 C ATOM 903 O LEU A 62 9.698 -6.950 -1.528 1.00 0.00 O ATOM 904 CB LEU A 62 8.860 -4.498 -3.548 1.00 0.00 C ATOM 905 CG LEU A 62 7.923 -4.026 -4.661 1.00 0.00 C ATOM 906 CD1 LEU A 62 8.675 -3.141 -5.644 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.311 -5.217 -5.381 1.00 0.00 C ATOM 0 H LEU A 62 7.159 -3.523 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 62 7.677 -6.155 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.346 -3.624 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.644 -5.109 -3.994 1.00 0.00 H new ATOM 0 HG LEU A 62 7.118 -3.443 -4.213 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.996 -2.812 -6.431 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.072 -2.271 -5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.497 -3.705 -6.086 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.647 -4.863 -6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.103 -5.824 -5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.743 -5.819 -4.671 1.00 0.00 H new ATOM 918 N ASP A 63 9.723 -4.914 -0.576 1.00 0.00 N ATOM 919 CA ASP A 63 10.801 -5.232 0.354 1.00 0.00 C ATOM 920 C ASP A 63 10.361 -6.289 1.360 1.00 0.00 C ATOM 921 O ASP A 63 11.140 -7.161 1.736 1.00 0.00 O ATOM 922 CB ASP A 63 11.259 -3.972 1.088 1.00 0.00 C ATOM 923 CG ASP A 63 12.553 -4.182 1.849 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.626 -4.173 1.210 1.00 0.00 O ATOM 925 OD2 ASP A 63 12.509 -4.341 3.085 1.00 0.00 O ATOM 0 H ASP A 63 9.348 -3.970 -0.478 1.00 0.00 H new ATOM 0 HA ASP A 63 11.635 -5.632 -0.222 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.391 -3.164 0.368 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.480 -3.656 1.782 1.00 0.00 H new ATOM 929 N GLU A 64 9.109 -6.210 1.790 1.00 0.00 N ATOM 930 CA GLU A 64 8.563 -7.185 2.727 1.00 0.00 C ATOM 931 C GLU A 64 8.173 -8.480 2.023 1.00 0.00 C ATOM 932 O GLU A 64 7.971 -9.507 2.669 1.00 0.00 O ATOM 933 CB GLU A 64 7.355 -6.612 3.468 1.00 0.00 C ATOM 934 CG GLU A 64 7.723 -5.582 4.525 1.00 0.00 C ATOM 935 CD GLU A 64 8.653 -6.143 5.583 1.00 0.00 C ATOM 936 OE1 GLU A 64 8.181 -6.908 6.455 1.00 0.00 O ATOM 937 OE2 GLU A 64 9.861 -5.831 5.544 1.00 0.00 O ATOM 0 H GLU A 64 8.453 -5.483 1.506 1.00 0.00 H new ATOM 0 HA GLU A 64 9.347 -7.411 3.450 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.680 -6.154 2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.809 -7.428 3.942 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.198 -4.727 4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.814 -5.215 5.002 1.00 0.00 H new ATOM 942 N ALA A 65 8.059 -8.427 0.703 1.00 0.00 N ATOM 943 CA ALA A 65 7.701 -9.604 -0.079 1.00 0.00 C ATOM 944 C ALA A 65 8.945 -10.380 -0.495 1.00 0.00 C ATOM 945 O ALA A 65 9.016 -11.597 -0.321 1.00 0.00 O ATOM 946 CB ALA A 65 6.889 -9.209 -1.302 1.00 0.00 C ATOM 0 H ALA A 65 8.209 -7.583 0.151 1.00 0.00 H new ATOM 0 HA ALA A 65 7.089 -10.252 0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 65 6.632 -10.102 -1.872 1.00 0.00 H new ATOM 0 HB2 ALA A 65 5.976 -8.705 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 65 7.476 -8.536 -1.927 1.00 0.00 H new