USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 47 THR OG1 : rot -80:sc= -1.17 USER MOD Single : A 53 SER OG : rot 83:sc= -0.247 USER MOD Single : A 55 ASN : amide:sc= 0.233 K(o=0.23,f=-1.2) USER MOD Single : A 57 SER OG : rot 81:sc= 1.69 USER MOD Single : A 61 GLN : amide:sc= 1.28 K(o=1.3,f=-5.6!) USER MOD Single : A 65 SER OG : rot -110:sc= -1.92! USER MOD Single : A 72 HIS :FLIP no HD1:sc= -0.853 F(o=-2.2,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 39 36.787 -4.678 -9.373 1.00 0.00 N ATOM 40 CA ILE A 39 36.347 -5.118 -7.995 1.00 0.00 C ATOM 41 C ILE A 39 36.230 -3.876 -7.096 1.00 0.00 C ATOM 42 O ILE A 39 35.138 -3.500 -6.696 1.00 0.00 O ATOM 43 CB ILE A 39 37.320 -6.173 -7.371 1.00 0.00 C ATOM 44 CG1 ILE A 39 38.282 -6.752 -8.452 1.00 0.00 C ATOM 45 CG2 ILE A 39 36.476 -7.301 -6.742 1.00 0.00 C ATOM 46 CD1 ILE A 39 39.189 -7.868 -7.889 1.00 0.00 C ATOM 0 HA ILE A 39 35.378 -5.610 -8.078 1.00 0.00 H new ATOM 0 HB ILE A 39 37.935 -5.695 -6.608 1.00 0.00 H new ATOM 0 HG12 ILE A 39 37.697 -7.146 -9.283 1.00 0.00 H new ATOM 0 HG13 ILE A 39 38.902 -5.949 -8.851 1.00 0.00 H new ATOM 0 HG21 ILE A 39 37.137 -8.047 -6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 39 35.831 -6.885 -5.968 1.00 0.00 H new ATOM 0 HG23 ILE A 39 35.863 -7.769 -7.512 1.00 0.00 H new ATOM 0 HD11 ILE A 39 39.841 -8.240 -8.679 1.00 0.00 H new ATOM 0 HD12 ILE A 39 39.795 -7.469 -7.076 1.00 0.00 H new ATOM 0 HD13 ILE A 39 38.571 -8.684 -7.514 1.00 0.00 H new ATOM 58 N ASP A 40 37.337 -3.225 -6.813 1.00 0.00 N ATOM 59 CA ASP A 40 37.338 -1.984 -5.976 1.00 0.00 C ATOM 60 C ASP A 40 36.424 -0.903 -6.594 1.00 0.00 C ATOM 61 O ASP A 40 35.945 -0.023 -5.893 1.00 0.00 O ATOM 62 CB ASP A 40 38.774 -1.460 -5.879 1.00 0.00 C ATOM 63 CG ASP A 40 39.686 -2.524 -5.252 1.00 0.00 C ATOM 64 OD1 ASP A 40 40.196 -3.346 -5.996 1.00 0.00 O ATOM 65 OD2 ASP A 40 39.849 -2.503 -4.045 1.00 0.00 O ATOM 0 H ASP A 40 38.261 -3.512 -7.137 1.00 0.00 H new ATOM 0 HA ASP A 40 36.955 -2.220 -4.983 1.00 0.00 H new ATOM 0 HB2 ASP A 40 39.140 -1.196 -6.871 1.00 0.00 H new ATOM 0 HB3 ASP A 40 38.797 -0.551 -5.278 1.00 0.00 H new ATOM 70 N ARG A 41 36.180 -0.975 -7.894 1.00 0.00 N ATOM 71 CA ARG A 41 35.305 0.007 -8.584 1.00 0.00 C ATOM 72 C ARG A 41 33.865 -0.077 -8.054 1.00 0.00 C ATOM 73 O ARG A 41 33.189 0.933 -8.026 1.00 0.00 O ATOM 74 CB ARG A 41 35.330 -0.267 -10.087 1.00 0.00 C ATOM 75 CG ARG A 41 36.624 0.292 -10.699 1.00 0.00 C ATOM 76 CD ARG A 41 36.448 1.781 -11.041 1.00 0.00 C ATOM 77 NE ARG A 41 36.513 2.616 -9.793 1.00 0.00 N ATOM 78 CZ ARG A 41 35.961 3.799 -9.757 1.00 0.00 C ATOM 79 NH1 ARG A 41 34.671 3.927 -9.929 1.00 0.00 N ATOM 80 NH2 ARG A 41 36.703 4.840 -9.502 1.00 0.00 N ATOM 0 H ARG A 41 36.566 -1.695 -8.505 1.00 0.00 H new ATOM 0 HA ARG A 41 35.677 1.013 -8.388 1.00 0.00 H new ATOM 0 HB2 ARG A 41 35.264 -1.339 -10.271 1.00 0.00 H new ATOM 0 HB3 ARG A 41 34.464 0.192 -10.564 1.00 0.00 H new ATOM 0 HG2 ARG A 41 37.450 0.167 -9.999 1.00 0.00 H new ATOM 0 HG3 ARG A 41 36.881 -0.268 -11.598 1.00 0.00 H new ATOM 0 HD2 ARG A 41 37.225 2.095 -11.737 1.00 0.00 H new ATOM 0 HD3 ARG A 41 35.491 1.936 -11.540 1.00 0.00 H new ATOM 0 HE ARG A 41 36.992 2.256 -8.968 1.00 0.00 H new ATOM 0 HH11 ARG A 41 34.094 3.102 -10.092 1.00 0.00 H new ATOM 0 HH12 ARG A 41 34.242 4.852 -9.900 1.00 0.00 H new ATOM 0 HH21 ARG A 41 37.702 4.725 -9.333 1.00 0.00 H new ATOM 0 HH22 ARG A 41 36.284 5.770 -9.471 1.00 0.00 H new ATOM 94 N LEU A 42 33.399 -1.240 -7.593 1.00 0.00 N ATOM 95 CA LEU A 42 32.035 -1.342 -7.028 1.00 0.00 C ATOM 96 C LEU A 42 32.074 -0.819 -5.602 1.00 0.00 C ATOM 97 O LEU A 42 31.184 -0.123 -5.147 1.00 0.00 O ATOM 98 CB LEU A 42 31.668 -2.817 -7.077 1.00 0.00 C ATOM 99 CG LEU A 42 32.230 -3.685 -5.935 1.00 0.00 C ATOM 100 CD1 LEU A 42 31.146 -3.915 -4.915 1.00 0.00 C ATOM 101 CD2 LEU A 42 32.678 -5.010 -6.530 1.00 0.00 C ATOM 0 H LEU A 42 33.927 -2.113 -7.595 1.00 0.00 H new ATOM 0 HA LEU A 42 31.296 -0.759 -7.577 1.00 0.00 H new ATOM 0 HB2 LEU A 42 30.581 -2.902 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU A 42 32.016 -3.227 -8.025 1.00 0.00 H new ATOM 0 HG LEU A 42 33.073 -3.193 -5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 42 31.535 -4.529 -4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 42 30.811 -2.957 -4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 42 30.306 -4.426 -5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 42 33.081 -5.645 -5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 42 31.827 -5.506 -6.996 1.00 0.00 H new ATOM 0 HD23 LEU A 42 33.448 -4.830 -7.280 1.00 0.00 H new ATOM 113 N ILE A 43 33.142 -1.155 -4.933 1.00 0.00 N ATOM 114 CA ILE A 43 33.416 -0.741 -3.527 1.00 0.00 C ATOM 115 C ILE A 43 33.362 0.794 -3.425 1.00 0.00 C ATOM 116 O ILE A 43 32.672 1.337 -2.576 1.00 0.00 O ATOM 117 CB ILE A 43 34.834 -1.239 -3.170 1.00 0.00 C ATOM 118 CG1 ILE A 43 34.958 -2.767 -3.391 1.00 0.00 C ATOM 119 CG2 ILE A 43 35.172 -0.898 -1.732 1.00 0.00 C ATOM 120 CD1 ILE A 43 33.939 -3.526 -2.541 1.00 0.00 C ATOM 0 H ILE A 43 33.880 -1.736 -5.331 1.00 0.00 H new ATOM 0 HA ILE A 43 32.677 -1.161 -2.845 1.00 0.00 H new ATOM 0 HB ILE A 43 35.540 -0.735 -3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 43 34.804 -3.000 -4.445 1.00 0.00 H new ATOM 0 HG13 ILE A 43 35.966 -3.095 -3.136 1.00 0.00 H new ATOM 0 HG21 ILE A 43 36.175 -1.257 -1.499 1.00 0.00 H new ATOM 0 HG22 ILE A 43 35.132 0.183 -1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 43 34.452 -1.374 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 43 34.046 -4.597 -2.714 1.00 0.00 H new ATOM 0 HD12 ILE A 43 34.112 -3.310 -1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 43 32.931 -3.213 -2.815 1.00 0.00 H new ATOM 132 N ASP A 44 34.070 1.482 -4.306 1.00 0.00 N ATOM 133 CA ASP A 44 34.052 2.980 -4.290 1.00 0.00 C ATOM 134 C ASP A 44 32.843 3.539 -5.099 1.00 0.00 C ATOM 135 O ASP A 44 32.704 4.743 -5.248 1.00 0.00 O ATOM 136 CB ASP A 44 35.358 3.504 -4.879 1.00 0.00 C ATOM 137 CG ASP A 44 35.934 4.600 -3.975 1.00 0.00 C ATOM 138 OD1 ASP A 44 35.381 5.686 -3.977 1.00 0.00 O ATOM 139 OD2 ASP A 44 36.912 4.334 -3.295 1.00 0.00 O ATOM 0 H ASP A 44 34.655 1.066 -5.030 1.00 0.00 H new ATOM 0 HA ASP A 44 33.948 3.315 -3.258 1.00 0.00 H new ATOM 0 HB2 ASP A 44 36.075 2.689 -4.979 1.00 0.00 H new ATOM 0 HB3 ASP A 44 35.183 3.900 -5.879 1.00 0.00 H new ATOM 144 N ARG A 45 31.963 2.679 -5.589 1.00 0.00 N ATOM 145 CA ARG A 45 30.756 3.101 -6.327 1.00 0.00 C ATOM 146 C ARG A 45 29.626 3.070 -5.278 1.00 0.00 C ATOM 147 O ARG A 45 29.014 4.084 -4.985 1.00 0.00 O ATOM 148 CB ARG A 45 30.565 2.079 -7.475 1.00 0.00 C ATOM 149 CG ARG A 45 29.113 1.644 -7.653 1.00 0.00 C ATOM 150 CD ARG A 45 28.626 1.989 -9.069 1.00 0.00 C ATOM 151 NE ARG A 45 28.065 3.385 -9.093 1.00 0.00 N ATOM 152 CZ ARG A 45 28.297 4.204 -10.097 1.00 0.00 C ATOM 153 NH1 ARG A 45 28.240 3.777 -11.337 1.00 0.00 N ATOM 154 NH2 ARG A 45 28.541 5.467 -9.850 1.00 0.00 N ATOM 0 H ARG A 45 32.055 1.668 -5.493 1.00 0.00 H new ATOM 0 HA ARG A 45 30.796 4.093 -6.778 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.924 2.517 -8.407 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.180 1.201 -7.278 1.00 0.00 H new ATOM 0 HG2 ARG A 45 29.023 0.571 -7.481 1.00 0.00 H new ATOM 0 HG3 ARG A 45 28.484 2.139 -6.913 1.00 0.00 H new ATOM 0 HD2 ARG A 45 29.451 1.907 -9.776 1.00 0.00 H new ATOM 0 HD3 ARG A 45 27.864 1.276 -9.384 1.00 0.00 H new ATOM 0 HE ARG A 45 27.491 3.704 -8.313 1.00 0.00 H new ATOM 0 HH11 ARG A 45 28.014 2.801 -11.531 1.00 0.00 H new ATOM 0 HH12 ARG A 45 28.422 4.421 -12.107 1.00 0.00 H new ATOM 0 HH21 ARG A 45 28.550 5.806 -8.888 1.00 0.00 H new ATOM 0 HH22 ARG A 45 28.722 6.111 -10.620 1.00 0.00 H new ATOM 168 N ILE A 46 29.409 1.901 -4.656 1.00 0.00 N ATOM 169 CA ILE A 46 28.385 1.740 -3.568 1.00 0.00 C ATOM 170 C ILE A 46 28.610 2.804 -2.468 1.00 0.00 C ATOM 171 O ILE A 46 27.663 3.245 -1.848 1.00 0.00 O ATOM 172 CB ILE A 46 28.502 0.300 -3.010 1.00 0.00 C ATOM 173 CG1 ILE A 46 27.509 -0.581 -3.771 1.00 0.00 C ATOM 174 CG2 ILE A 46 28.170 0.238 -1.515 1.00 0.00 C ATOM 175 CD1 ILE A 46 28.053 -0.892 -5.164 1.00 0.00 C ATOM 0 H ILE A 46 29.919 1.045 -4.875 1.00 0.00 H new ATOM 0 HA ILE A 46 27.378 1.890 -3.956 1.00 0.00 H new ATOM 0 HB ILE A 46 29.529 -0.042 -3.139 1.00 0.00 H new ATOM 0 HG12 ILE A 46 27.337 -1.507 -3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 46 26.547 -0.075 -3.851 1.00 0.00 H new ATOM 0 HG21 ILE A 46 28.264 -0.790 -1.164 1.00 0.00 H new ATOM 0 HG22 ILE A 46 28.860 0.875 -0.962 1.00 0.00 H new ATOM 0 HG23 ILE A 46 27.149 0.584 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 46 27.341 -1.520 -5.701 1.00 0.00 H new ATOM 0 HD12 ILE A 46 28.202 0.038 -5.712 1.00 0.00 H new ATOM 0 HD13 ILE A 46 29.004 -1.417 -5.074 1.00 0.00 H new ATOM 187 N THR A 47 29.855 3.229 -2.245 1.00 0.00 N ATOM 188 CA THR A 47 30.127 4.277 -1.198 1.00 0.00 C ATOM 189 C THR A 47 29.279 5.541 -1.438 1.00 0.00 C ATOM 190 O THR A 47 28.946 6.200 -0.496 1.00 0.00 O ATOM 191 CB THR A 47 31.619 4.659 -1.177 1.00 0.00 C ATOM 192 OG1 THR A 47 31.850 5.590 -0.123 1.00 0.00 O ATOM 193 CG2 THR A 47 32.065 5.273 -2.517 1.00 0.00 C ATOM 0 H THR A 47 30.679 2.893 -2.743 1.00 0.00 H new ATOM 0 HA THR A 47 29.853 3.848 -0.234 1.00 0.00 H new ATOM 0 HB THR A 47 32.202 3.752 -1.014 1.00 0.00 H new ATOM 0 HG1 THR A 47 31.581 6.486 -0.414 1.00 0.00 H new ATOM 0 HG21 THR A 47 33.123 5.530 -2.465 1.00 0.00 H new ATOM 0 HG22 THR A 47 31.906 4.552 -3.319 1.00 0.00 H new ATOM 0 HG23 THR A 47 31.482 6.172 -2.717 1.00 0.00 H new ATOM 201 N GLU A 48 28.959 5.875 -2.682 1.00 0.00 N ATOM 202 CA GLU A 48 28.141 7.113 -2.971 1.00 0.00 C ATOM 203 C GLU A 48 26.730 7.012 -2.346 1.00 0.00 C ATOM 204 O GLU A 48 26.130 8.041 -2.070 1.00 0.00 O ATOM 205 CB GLU A 48 28.056 7.339 -4.503 1.00 0.00 C ATOM 206 CG GLU A 48 26.999 6.417 -5.158 1.00 0.00 C ATOM 207 CD GLU A 48 27.361 6.084 -6.623 1.00 0.00 C ATOM 208 OE1 GLU A 48 27.925 6.927 -7.317 1.00 0.00 O ATOM 209 OE2 GLU A 48 27.053 4.980 -7.040 1.00 0.00 O ATOM 0 H GLU A 48 29.231 5.341 -3.508 1.00 0.00 H new ATOM 0 HA GLU A 48 28.636 7.971 -2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 48 27.806 8.381 -4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 48 29.031 7.153 -4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 48 26.916 5.494 -4.585 1.00 0.00 H new ATOM 0 HG3 GLU A 48 26.023 6.901 -5.125 1.00 0.00 H new ATOM 216 N ARG A 49 26.197 5.808 -2.106 1.00 0.00 N ATOM 217 CA ARG A 49 24.850 5.700 -1.482 1.00 0.00 C ATOM 218 C ARG A 49 24.904 6.219 -0.027 1.00 0.00 C ATOM 219 O ARG A 49 23.943 6.805 0.451 1.00 0.00 O ATOM 220 CB ARG A 49 24.340 4.250 -1.566 1.00 0.00 C ATOM 221 CG ARG A 49 25.050 3.277 -0.594 1.00 0.00 C ATOM 222 CD ARG A 49 24.011 2.424 0.161 1.00 0.00 C ATOM 223 NE ARG A 49 23.111 3.296 1.000 1.00 0.00 N ATOM 224 CZ ARG A 49 23.413 3.588 2.242 1.00 0.00 C ATOM 225 NH1 ARG A 49 23.564 2.630 3.121 1.00 0.00 N ATOM 226 NH2 ARG A 49 23.516 4.843 2.609 1.00 0.00 N ATOM 0 H ARG A 49 26.648 4.919 -2.321 1.00 0.00 H new ATOM 0 HA ARG A 49 24.140 6.322 -2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 49 23.270 4.239 -1.358 1.00 0.00 H new ATOM 0 HB3 ARG A 49 24.470 3.888 -2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 49 25.729 2.629 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 49 25.655 3.839 0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 49 23.413 1.856 -0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 49 24.521 1.701 0.798 1.00 0.00 H new ATOM 0 HE ARG A 49 22.251 3.665 0.594 1.00 0.00 H new ATOM 0 HH11 ARG A 49 23.447 1.657 2.840 1.00 0.00 H new ATOM 0 HH12 ARG A 49 23.799 2.857 4.087 1.00 0.00 H new ATOM 0 HH21 ARG A 49 23.361 5.588 1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 49 23.751 5.074 3.574 1.00 0.00 H new ATOM 240 N ALA A 50 26.023 6.034 0.666 1.00 0.00 N ATOM 241 CA ALA A 50 26.154 6.559 2.075 1.00 0.00 C ATOM 242 C ALA A 50 27.043 7.815 2.075 1.00 0.00 C ATOM 243 O ALA A 50 26.894 8.700 2.895 1.00 0.00 O ATOM 244 CB ALA A 50 26.808 5.495 2.951 1.00 0.00 C ATOM 0 H ALA A 50 26.845 5.543 0.313 1.00 0.00 H new ATOM 0 HA ALA A 50 25.165 6.805 2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 50 26.904 5.871 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 50 26.192 4.596 2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 50 27.796 5.257 2.557 1.00 0.00 H new ATOM 250 N GLU A 51 27.969 7.844 1.147 1.00 0.00 N ATOM 251 CA GLU A 51 28.952 8.919 0.934 1.00 0.00 C ATOM 252 C GLU A 51 29.889 9.170 2.152 1.00 0.00 C ATOM 253 O GLU A 51 30.781 9.998 2.058 1.00 0.00 O ATOM 254 CB GLU A 51 28.208 10.136 0.400 1.00 0.00 C ATOM 255 CG GLU A 51 27.885 11.163 1.497 1.00 0.00 C ATOM 256 CD GLU A 51 28.513 12.518 1.155 1.00 0.00 C ATOM 257 OE1 GLU A 51 29.675 12.708 1.476 1.00 0.00 O ATOM 258 OE2 GLU A 51 27.821 13.342 0.580 1.00 0.00 O ATOM 0 H GLU A 51 28.076 7.084 0.475 1.00 0.00 H new ATOM 0 HA GLU A 51 29.678 8.618 0.179 1.00 0.00 H new ATOM 0 HB2 GLU A 51 28.809 10.614 -0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 51 27.281 9.811 -0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 51 26.805 11.270 1.599 1.00 0.00 H new ATOM 0 HG3 GLU A 51 28.262 10.811 2.457 1.00 0.00 H new ATOM 265 N ASP A 52 29.769 8.405 3.240 1.00 0.00 N ATOM 266 CA ASP A 52 30.722 8.550 4.404 1.00 0.00 C ATOM 267 C ASP A 52 32.075 8.027 3.913 1.00 0.00 C ATOM 268 O ASP A 52 33.068 8.734 3.956 1.00 0.00 O ATOM 269 CB ASP A 52 30.275 7.751 5.673 1.00 0.00 C ATOM 270 CG ASP A 52 29.321 6.570 5.363 1.00 0.00 C ATOM 271 OD1 ASP A 52 29.651 5.750 4.514 1.00 0.00 O ATOM 272 OD2 ASP A 52 28.274 6.511 5.985 1.00 0.00 O ATOM 0 H ASP A 52 29.051 7.691 3.363 1.00 0.00 H new ATOM 0 HA ASP A 52 30.758 9.595 4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 52 31.160 7.368 6.180 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.781 8.433 6.365 1.00 0.00 H new ATOM 277 N SER A 53 32.096 6.805 3.382 1.00 0.00 N ATOM 278 CA SER A 53 33.357 6.222 2.800 1.00 0.00 C ATOM 279 C SER A 53 33.843 7.057 1.579 1.00 0.00 C ATOM 280 O SER A 53 34.955 6.867 1.116 1.00 0.00 O ATOM 281 CB SER A 53 33.079 4.773 2.374 1.00 0.00 C ATOM 282 OG SER A 53 33.194 3.913 3.509 1.00 0.00 O ATOM 0 H SER A 53 31.283 6.191 3.331 1.00 0.00 H new ATOM 0 HA SER A 53 34.145 6.245 3.553 1.00 0.00 H new ATOM 0 HB2 SER A 53 32.080 4.694 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 53 33.784 4.468 1.600 1.00 0.00 H new ATOM 0 HG SER A 53 32.352 3.918 4.010 1.00 0.00 H new ATOM 288 N GLY A 54 33.034 7.981 1.070 1.00 0.00 N ATOM 289 CA GLY A 54 33.445 8.835 -0.091 1.00 0.00 C ATOM 290 C GLY A 54 34.145 10.099 0.427 1.00 0.00 C ATOM 291 O GLY A 54 35.270 10.380 0.038 1.00 0.00 O ATOM 0 H GLY A 54 32.096 8.173 1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 54 34.114 8.278 -0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 54 32.572 9.107 -0.684 1.00 0.00 H new ATOM 295 N ASN A 55 33.494 10.860 1.303 1.00 0.00 N ATOM 296 CA ASN A 55 34.138 12.108 1.849 1.00 0.00 C ATOM 297 C ASN A 55 35.255 11.742 2.852 1.00 0.00 C ATOM 298 O ASN A 55 36.284 12.400 2.885 1.00 0.00 O ATOM 299 CB ASN A 55 33.082 13.050 2.488 1.00 0.00 C ATOM 300 CG ASN A 55 32.515 12.509 3.801 1.00 0.00 C ATOM 301 OD1 ASN A 55 33.169 12.509 4.822 1.00 0.00 O ATOM 302 ND2 ASN A 55 31.293 12.077 3.821 1.00 0.00 N ATOM 0 H ASN A 55 32.556 10.668 1.655 1.00 0.00 H new ATOM 0 HA ASN A 55 34.594 12.651 1.021 1.00 0.00 H new ATOM 0 HB2 ASN A 55 33.535 14.025 2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 55 32.266 13.204 1.782 1.00 0.00 H new ATOM 0 HD21 ASN A 55 30.886 11.739 4.693 1.00 0.00 H new ATOM 0 HD22 ASN A 55 30.739 12.075 2.965 1.00 0.00 H new ATOM 309 N GLU A 56 35.074 10.697 3.656 1.00 0.00 N ATOM 310 CA GLU A 56 36.133 10.290 4.638 1.00 0.00 C ATOM 311 C GLU A 56 37.322 9.690 3.863 1.00 0.00 C ATOM 312 O GLU A 56 37.196 8.628 3.263 1.00 0.00 O ATOM 313 CB GLU A 56 35.559 9.254 5.620 1.00 0.00 C ATOM 314 CG GLU A 56 36.436 9.184 6.876 1.00 0.00 C ATOM 315 CD GLU A 56 37.695 8.367 6.582 1.00 0.00 C ATOM 316 OE1 GLU A 56 37.577 7.159 6.464 1.00 0.00 O ATOM 317 OE2 GLU A 56 38.757 8.965 6.483 1.00 0.00 O ATOM 0 H GLU A 56 34.235 10.116 3.666 1.00 0.00 H new ATOM 0 HA GLU A 56 36.469 11.157 5.207 1.00 0.00 H new ATOM 0 HB2 GLU A 56 34.539 9.525 5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 56 35.512 8.275 5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 56 36.710 10.189 7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 56 35.879 8.729 7.695 1.00 0.00 H new ATOM 324 N SER A 57 38.461 10.383 3.868 1.00 0.00 N ATOM 325 CA SER A 57 39.705 9.934 3.144 1.00 0.00 C ATOM 326 C SER A 57 39.523 10.061 1.620 1.00 0.00 C ATOM 327 O SER A 57 40.197 10.860 0.989 1.00 0.00 O ATOM 328 CB SER A 57 40.070 8.500 3.553 1.00 0.00 C ATOM 329 OG SER A 57 40.835 8.535 4.757 1.00 0.00 O ATOM 0 H SER A 57 38.573 11.268 4.363 1.00 0.00 H new ATOM 0 HA SER A 57 40.533 10.584 3.429 1.00 0.00 H new ATOM 0 HB2 SER A 57 39.165 7.910 3.700 1.00 0.00 H new ATOM 0 HB3 SER A 57 40.640 8.017 2.760 1.00 0.00 H new ATOM 0 HG SER A 57 40.234 8.640 5.524 1.00 0.00 H new ATOM 335 N GLU A 58 38.614 9.290 1.053 1.00 0.00 N ATOM 336 CA GLU A 58 38.308 9.308 -0.433 1.00 0.00 C ATOM 337 C GLU A 58 39.437 8.639 -1.238 1.00 0.00 C ATOM 338 O GLU A 58 40.603 8.972 -1.086 1.00 0.00 O ATOM 339 CB GLU A 58 38.103 10.745 -0.933 1.00 0.00 C ATOM 340 CG GLU A 58 37.392 10.716 -2.292 1.00 0.00 C ATOM 341 CD GLU A 58 36.841 12.106 -2.615 1.00 0.00 C ATOM 342 OE1 GLU A 58 35.894 12.511 -1.962 1.00 0.00 O ATOM 343 OE2 GLU A 58 37.379 12.739 -3.510 1.00 0.00 O ATOM 0 H GLU A 58 38.048 8.622 1.577 1.00 0.00 H new ATOM 0 HA GLU A 58 37.387 8.745 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 58 37.512 11.311 -0.213 1.00 0.00 H new ATOM 0 HB3 GLU A 58 39.064 11.251 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 58 38.087 10.400 -3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 58 36.581 9.988 -2.274 1.00 0.00 H new ATOM 350 N GLY A 59 39.091 7.699 -2.107 1.00 0.00 N ATOM 351 CA GLY A 59 40.123 6.997 -2.953 1.00 0.00 C ATOM 352 C GLY A 59 40.800 5.864 -2.191 1.00 0.00 C ATOM 353 O GLY A 59 40.885 4.766 -2.705 1.00 0.00 O ATOM 0 H GLY A 59 38.132 7.390 -2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.649 6.600 -3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.875 7.715 -3.281 1.00 0.00 H new ATOM 357 N ASP A 60 41.296 6.108 -0.982 1.00 0.00 N ATOM 358 CA ASP A 60 41.984 5.023 -0.181 1.00 0.00 C ATOM 359 C ASP A 60 41.116 3.748 -0.087 1.00 0.00 C ATOM 360 O ASP A 60 41.636 2.642 -0.102 1.00 0.00 O ATOM 361 CB ASP A 60 42.296 5.554 1.217 1.00 0.00 C ATOM 362 CG ASP A 60 43.169 4.552 1.980 1.00 0.00 C ATOM 363 OD1 ASP A 60 44.311 4.354 1.590 1.00 0.00 O ATOM 364 OD2 ASP A 60 42.683 4.011 2.954 1.00 0.00 O ATOM 0 H ASP A 60 41.252 7.015 -0.518 1.00 0.00 H new ATOM 0 HA ASP A 60 42.909 4.751 -0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 60 42.809 6.513 1.144 1.00 0.00 H new ATOM 0 HB3 ASP A 60 41.369 5.729 1.763 1.00 0.00 H new ATOM 369 N GLN A 61 39.806 3.912 -0.051 1.00 0.00 N ATOM 370 CA GLN A 61 38.869 2.755 -0.022 1.00 0.00 C ATOM 371 C GLN A 61 39.044 1.940 -1.318 1.00 0.00 C ATOM 372 O GLN A 61 39.097 0.722 -1.283 1.00 0.00 O ATOM 373 CB GLN A 61 37.447 3.308 0.082 1.00 0.00 C ATOM 374 CG GLN A 61 37.182 3.700 1.533 1.00 0.00 C ATOM 375 CD GLN A 61 37.427 5.209 1.769 1.00 0.00 C ATOM 376 OE1 GLN A 61 38.014 5.897 0.950 1.00 0.00 O ATOM 377 NE2 GLN A 61 37.006 5.759 2.873 1.00 0.00 N ATOM 0 H GLN A 61 39.348 4.823 -0.041 1.00 0.00 H new ATOM 0 HA GLN A 61 39.069 2.102 0.827 1.00 0.00 H new ATOM 0 HB2 GLN A 61 37.329 4.173 -0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 61 36.725 2.560 -0.246 1.00 0.00 H new ATOM 0 HG2 GLN A 61 36.153 3.452 1.795 1.00 0.00 H new ATOM 0 HG3 GLN A 61 37.828 3.119 2.191 1.00 0.00 H new ATOM 0 HE21 GLN A 61 36.514 5.197 3.567 1.00 0.00 H new ATOM 0 HE22 GLN A 61 37.169 6.752 3.043 1.00 0.00 H new ATOM 386 N GLU A 62 39.180 2.627 -2.447 1.00 0.00 N ATOM 387 CA GLU A 62 39.411 1.965 -3.777 1.00 0.00 C ATOM 388 C GLU A 62 40.714 1.106 -3.743 1.00 0.00 C ATOM 389 O GLU A 62 40.891 0.244 -4.588 1.00 0.00 O ATOM 390 CB GLU A 62 39.521 3.086 -4.844 1.00 0.00 C ATOM 391 CG GLU A 62 39.847 2.527 -6.239 1.00 0.00 C ATOM 392 CD GLU A 62 38.734 2.886 -7.230 1.00 0.00 C ATOM 393 OE1 GLU A 62 37.702 2.232 -7.198 1.00 0.00 O ATOM 394 OE2 GLU A 62 38.931 3.798 -8.020 1.00 0.00 O ATOM 0 H GLU A 62 39.138 3.645 -2.494 1.00 0.00 H new ATOM 0 HA GLU A 62 38.587 1.293 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 62 38.583 3.639 -4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 62 40.295 3.793 -4.547 1.00 0.00 H new ATOM 0 HG2 GLU A 62 40.797 2.931 -6.587 1.00 0.00 H new ATOM 0 HG3 GLU A 62 39.961 1.444 -6.187 1.00 0.00 H new ATOM 401 N GLU A 63 41.624 1.330 -2.788 1.00 0.00 N ATOM 402 CA GLU A 63 42.896 0.525 -2.726 1.00 0.00 C ATOM 403 C GLU A 63 42.909 -0.432 -1.508 1.00 0.00 C ATOM 404 O GLU A 63 43.312 -1.577 -1.642 1.00 0.00 O ATOM 405 CB GLU A 63 44.093 1.483 -2.638 1.00 0.00 C ATOM 406 CG GLU A 63 45.403 0.689 -2.745 1.00 0.00 C ATOM 407 CD GLU A 63 46.587 1.652 -2.865 1.00 0.00 C ATOM 408 OE1 GLU A 63 46.756 2.221 -3.929 1.00 0.00 O ATOM 409 OE2 GLU A 63 47.305 1.798 -1.889 1.00 0.00 O ATOM 0 H GLU A 63 41.529 2.036 -2.058 1.00 0.00 H new ATOM 0 HA GLU A 63 42.959 -0.083 -3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 63 44.039 2.222 -3.437 1.00 0.00 H new ATOM 0 HB3 GLU A 63 44.064 2.030 -1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 63 45.527 0.054 -1.867 1.00 0.00 H new ATOM 0 HG3 GLU A 63 45.369 0.030 -3.613 1.00 0.00 H new ATOM 416 N LEU A 64 42.509 0.027 -0.327 1.00 0.00 N ATOM 417 CA LEU A 64 42.539 -0.864 0.899 1.00 0.00 C ATOM 418 C LEU A 64 41.312 -1.809 0.991 1.00 0.00 C ATOM 419 O LEU A 64 41.364 -2.747 1.771 1.00 0.00 O ATOM 420 CB LEU A 64 42.611 -0.002 2.174 1.00 0.00 C ATOM 421 CG LEU A 64 43.971 -0.206 2.859 1.00 0.00 C ATOM 422 CD1 LEU A 64 45.028 0.672 2.181 1.00 0.00 C ATOM 423 CD2 LEU A 64 43.868 0.174 4.340 1.00 0.00 C ATOM 0 H LEU A 64 42.166 0.973 -0.162 1.00 0.00 H new ATOM 0 HA LEU A 64 43.427 -1.490 0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 64 42.474 1.050 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 64 41.805 -0.275 2.855 1.00 0.00 H new ATOM 0 HG LEU A 64 44.259 -1.254 2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 64 45.991 0.525 2.670 1.00 0.00 H new ATOM 0 HD12 LEU A 64 45.109 0.398 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 64 44.737 1.719 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 64 44.835 0.028 4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 64 43.574 1.220 4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 64 43.122 -0.455 4.826 1.00 0.00 H new ATOM 435 N SER A 65 40.228 -1.547 0.239 1.00 0.00 N ATOM 436 CA SER A 65 38.952 -2.392 0.260 1.00 0.00 C ATOM 437 C SER A 65 39.156 -3.881 0.661 1.00 0.00 C ATOM 438 O SER A 65 38.349 -4.412 1.412 1.00 0.00 O ATOM 439 CB SER A 65 38.300 -2.357 -1.129 1.00 0.00 C ATOM 440 OG SER A 65 37.091 -3.120 -1.113 1.00 0.00 O ATOM 0 H SER A 65 40.180 -0.758 -0.405 1.00 0.00 H new ATOM 0 HA SER A 65 38.323 -1.946 1.030 1.00 0.00 H new ATOM 0 HB2 SER A 65 38.088 -1.327 -1.416 1.00 0.00 H new ATOM 0 HB3 SER A 65 38.986 -2.760 -1.874 1.00 0.00 H new ATOM 0 HG SER A 65 37.212 -3.936 -1.642 1.00 0.00 H new ATOM 446 N ALA A 66 40.190 -4.541 0.151 1.00 0.00 N ATOM 447 CA ALA A 66 40.448 -5.994 0.469 1.00 0.00 C ATOM 448 C ALA A 66 40.443 -6.269 1.980 1.00 0.00 C ATOM 449 O ALA A 66 39.804 -7.204 2.436 1.00 0.00 O ATOM 450 CB ALA A 66 41.812 -6.398 -0.104 1.00 0.00 C ATOM 0 H ALA A 66 40.873 -4.123 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 66 39.645 -6.578 0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 66 42.005 -7.447 0.122 1.00 0.00 H new ATOM 0 HB2 ALA A 66 41.810 -6.254 -1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 66 42.592 -5.781 0.343 1.00 0.00 H new ATOM 456 N LEU A 67 41.173 -5.488 2.737 1.00 0.00 N ATOM 457 CA LEU A 67 41.264 -5.701 4.232 1.00 0.00 C ATOM 458 C LEU A 67 40.437 -4.629 4.963 1.00 0.00 C ATOM 459 O LEU A 67 39.487 -4.944 5.660 1.00 0.00 O ATOM 460 CB LEU A 67 42.749 -5.656 4.711 1.00 0.00 C ATOM 461 CG LEU A 67 43.722 -6.026 3.579 1.00 0.00 C ATOM 462 CD1 LEU A 67 45.128 -5.556 3.932 1.00 0.00 C ATOM 463 CD2 LEU A 67 43.718 -7.544 3.367 1.00 0.00 C ATOM 0 H LEU A 67 41.719 -4.701 2.387 1.00 0.00 H new ATOM 0 HA LEU A 67 40.862 -6.686 4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 67 42.982 -4.657 5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 67 42.883 -6.344 5.546 1.00 0.00 H new ATOM 0 HG LEU A 67 43.403 -5.536 2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 67 45.813 -5.821 3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 67 45.127 -4.474 4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 67 45.451 -6.036 4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 67 44.409 -7.801 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 67 44.029 -8.041 4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 67 42.713 -7.871 3.100 1.00 0.00 H new ATOM 475 N VAL A 68 40.794 -3.381 4.769 1.00 0.00 N ATOM 476 CA VAL A 68 40.077 -2.227 5.389 1.00 0.00 C ATOM 477 C VAL A 68 39.932 -2.412 6.922 1.00 0.00 C ATOM 478 O VAL A 68 38.848 -2.661 7.439 1.00 0.00 O ATOM 479 CB VAL A 68 38.706 -2.091 4.719 1.00 0.00 C ATOM 480 CG1 VAL A 68 37.974 -0.866 5.256 1.00 0.00 C ATOM 481 CG2 VAL A 68 38.874 -1.917 3.221 1.00 0.00 C ATOM 0 H VAL A 68 41.584 -3.109 4.183 1.00 0.00 H new ATOM 0 HA VAL A 68 40.654 -1.315 5.235 1.00 0.00 H new ATOM 0 HB VAL A 68 38.134 -2.994 4.934 1.00 0.00 H new ATOM 0 HG11 VAL A 68 37.001 -0.782 4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 68 37.835 -0.968 6.332 1.00 0.00 H new ATOM 0 HG13 VAL A 68 38.561 0.029 5.049 1.00 0.00 H new ATOM 0 HG21 VAL A 68 37.894 -1.821 2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 68 39.460 -1.020 3.022 1.00 0.00 H new ATOM 0 HG23 VAL A 68 39.389 -2.785 2.809 1.00 0.00 H new ATOM 491 N GLU A 69 41.019 -2.267 7.656 1.00 0.00 N ATOM 492 CA GLU A 69 40.950 -2.392 9.161 1.00 0.00 C ATOM 493 C GLU A 69 40.622 -1.028 9.822 1.00 0.00 C ATOM 494 O GLU A 69 40.234 -0.981 10.978 1.00 0.00 O ATOM 495 CB GLU A 69 42.281 -2.927 9.720 1.00 0.00 C ATOM 496 CG GLU A 69 43.445 -1.958 9.415 1.00 0.00 C ATOM 497 CD GLU A 69 44.281 -2.489 8.248 1.00 0.00 C ATOM 498 OE1 GLU A 69 43.883 -2.266 7.115 1.00 0.00 O ATOM 499 OE2 GLU A 69 45.303 -3.105 8.505 1.00 0.00 O ATOM 0 H GLU A 69 41.947 -2.069 7.282 1.00 0.00 H new ATOM 0 HA GLU A 69 40.151 -3.095 9.397 1.00 0.00 H new ATOM 0 HB2 GLU A 69 42.195 -3.069 10.797 1.00 0.00 H new ATOM 0 HB3 GLU A 69 42.494 -3.904 9.286 1.00 0.00 H new ATOM 0 HG2 GLU A 69 43.052 -0.971 9.171 1.00 0.00 H new ATOM 0 HG3 GLU A 69 44.073 -1.842 10.299 1.00 0.00 H new ATOM 506 N ARG A 70 40.784 0.062 9.095 1.00 0.00 N ATOM 507 CA ARG A 70 40.504 1.441 9.625 1.00 0.00 C ATOM 508 C ARG A 70 38.982 1.651 9.771 1.00 0.00 C ATOM 509 O ARG A 70 38.363 2.304 8.950 1.00 0.00 O ATOM 510 CB ARG A 70 41.084 2.460 8.626 1.00 0.00 C ATOM 511 CG ARG A 70 41.314 3.817 9.297 1.00 0.00 C ATOM 512 CD ARG A 70 42.019 4.764 8.311 1.00 0.00 C ATOM 513 NE ARG A 70 41.126 5.064 7.140 1.00 0.00 N ATOM 514 CZ ARG A 70 41.547 4.857 5.919 1.00 0.00 C ATOM 515 NH1 ARG A 70 41.742 3.640 5.495 1.00 0.00 N ATOM 516 NH2 ARG A 70 41.756 5.862 5.111 1.00 0.00 N ATOM 0 H ARG A 70 41.108 0.049 8.128 1.00 0.00 H new ATOM 0 HA ARG A 70 40.962 1.570 10.606 1.00 0.00 H new ATOM 0 HB2 ARG A 70 42.025 2.085 8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 70 40.402 2.578 7.784 1.00 0.00 H new ATOM 0 HG2 ARG A 70 40.362 4.245 9.611 1.00 0.00 H new ATOM 0 HG3 ARG A 70 41.920 3.693 10.195 1.00 0.00 H new ATOM 0 HD2 ARG A 70 42.288 5.691 8.817 1.00 0.00 H new ATOM 0 HD3 ARG A 70 42.947 4.310 7.962 1.00 0.00 H new ATOM 0 HE ARG A 70 40.187 5.431 7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 70 41.566 2.850 6.115 1.00 0.00 H new ATOM 0 HH12 ARG A 70 42.070 3.478 4.543 1.00 0.00 H new ATOM 0 HH21 ARG A 70 41.591 6.816 5.431 1.00 0.00 H new ATOM 0 HH22 ARG A 70 42.084 5.692 4.160 1.00 0.00 H new ATOM 530 N GLY A 71 38.381 1.097 10.810 1.00 0.00 N ATOM 531 CA GLY A 71 36.896 1.250 11.020 1.00 0.00 C ATOM 532 C GLY A 71 36.105 0.586 9.869 1.00 0.00 C ATOM 533 O GLY A 71 35.062 1.085 9.480 1.00 0.00 O ATOM 0 H GLY A 71 38.858 0.544 11.522 1.00 0.00 H new ATOM 0 HA2 GLY A 71 36.611 0.799 11.970 1.00 0.00 H new ATOM 0 HA3 GLY A 71 36.640 2.308 11.080 1.00 0.00 H new ATOM 537 N HIS A 72 36.609 -0.539 9.345 1.00 0.00 N ATOM 538 CA HIS A 72 35.961 -1.330 8.216 1.00 0.00 C ATOM 539 C HIS A 72 35.091 -0.461 7.247 1.00 0.00 C ATOM 540 O HIS A 72 33.907 -0.704 7.071 1.00 0.00 O ATOM 541 CB HIS A 72 35.160 -2.517 8.814 1.00 0.00 C ATOM 542 CG HIS A 72 34.041 -2.044 9.717 1.00 0.00 C ATOM 543 ND1 HIS A 72 34.043 -1.338 10.897 1.00 0.00 N flip ATOM 544 CD2 HIS A 72 32.702 -2.322 9.450 1.00 0.00 C flip ATOM 545 CE1 HIS A 72 32.737 -1.178 11.352 1.00 0.00 C flip ATOM 546 NE2 HIS A 72 31.971 -1.789 10.446 1.00 0.00 N flip ATOM 0 H HIS A 72 37.481 -0.953 9.673 1.00 0.00 H new ATOM 0 HA HIS A 72 36.763 -1.714 7.586 1.00 0.00 H new ATOM 0 HB2 HIS A 72 34.745 -3.119 8.006 1.00 0.00 H new ATOM 0 HB3 HIS A 72 35.834 -3.162 9.378 1.00 0.00 H new ATOM 0 HD2 HIS A 72 32.320 -2.866 8.599 1.00 0.00 H new ATOM 0 HE1 HIS A 72 32.413 -0.668 12.247 1.00 0.00 H new ATOM 0 HE2 HIS A 72 30.954 -1.845 10.502 1.00 0.00 H new ATOM 554 N LEU A 73 35.707 0.546 6.620 1.00 0.00 N ATOM 555 CA LEU A 73 34.990 1.474 5.636 1.00 0.00 C ATOM 556 C LEU A 73 34.539 0.711 4.326 1.00 0.00 C ATOM 557 O LEU A 73 34.357 -0.496 4.339 1.00 0.00 O ATOM 558 CB LEU A 73 35.971 2.644 5.308 1.00 0.00 C ATOM 559 CG LEU A 73 35.804 3.850 6.283 1.00 0.00 C ATOM 560 CD1 LEU A 73 34.481 4.564 6.024 1.00 0.00 C ATOM 561 CD2 LEU A 73 35.844 3.414 7.759 1.00 0.00 C ATOM 0 H LEU A 73 36.694 0.768 6.751 1.00 0.00 H new ATOM 0 HA LEU A 73 34.073 1.858 6.083 1.00 0.00 H new ATOM 0 HB2 LEU A 73 36.997 2.279 5.358 1.00 0.00 H new ATOM 0 HB3 LEU A 73 35.802 2.981 4.285 1.00 0.00 H new ATOM 0 HG LEU A 73 36.642 4.522 6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 73 34.379 5.403 6.712 1.00 0.00 H new ATOM 0 HD12 LEU A 73 34.461 4.932 4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 73 33.656 3.868 6.176 1.00 0.00 H new ATOM 0 HD21 LEU A 73 35.724 4.288 8.400 1.00 0.00 H new ATOM 0 HD22 LEU A 73 35.036 2.708 7.952 1.00 0.00 H new ATOM 0 HD23 LEU A 73 36.801 2.937 7.972 1.00 0.00 H new ATOM 573 N ALA A 74 34.318 1.420 3.199 1.00 0.00 N ATOM 574 CA ALA A 74 33.861 0.771 1.905 1.00 0.00 C ATOM 575 C ALA A 74 32.428 0.184 2.074 1.00 0.00 C ATOM 576 O ALA A 74 31.801 0.437 3.099 1.00 0.00 O ATOM 577 CB ALA A 74 34.885 -0.308 1.525 1.00 0.00 C ATOM 0 H ALA A 74 34.441 2.431 3.136 1.00 0.00 H new ATOM 0 HA ALA A 74 33.807 1.505 1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 74 34.578 -0.790 0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 74 35.864 0.151 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 74 34.941 -1.053 2.319 1.00 0.00 H new ATOM 583 N PRO A 75 31.933 -0.588 1.070 1.00 0.00 N ATOM 584 CA PRO A 75 30.543 -1.163 1.254 1.00 0.00 C ATOM 585 C PRO A 75 30.389 -1.966 2.540 1.00 0.00 C ATOM 586 O PRO A 75 29.291 -2.078 3.059 1.00 0.00 O ATOM 587 CB PRO A 75 30.295 -2.044 0.039 1.00 0.00 C ATOM 588 CG PRO A 75 31.674 -2.369 -0.521 1.00 0.00 C ATOM 589 CD PRO A 75 32.527 -1.143 -0.194 1.00 0.00 C ATOM 0 HA PRO A 75 29.817 -0.355 1.339 1.00 0.00 H new ATOM 0 HB2 PRO A 75 29.761 -2.953 0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.683 -1.528 -0.701 1.00 0.00 H new ATOM 0 HG2 PRO A 75 32.084 -3.270 -0.064 1.00 0.00 H new ATOM 0 HG3 PRO A 75 31.633 -2.547 -1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 75 33.573 -1.415 -0.053 1.00 0.00 H new ATOM 0 HD3 PRO A 75 32.494 -0.411 -1.001 1.00 0.00 H new ATOM 597 N TRP A 76 31.468 -2.487 3.068 1.00 0.00 N ATOM 598 CA TRP A 76 31.386 -3.250 4.370 1.00 0.00 C ATOM 599 C TRP A 76 30.849 -2.266 5.439 1.00 0.00 C ATOM 600 O TRP A 76 29.923 -2.576 6.172 1.00 0.00 O ATOM 601 CB TRP A 76 32.747 -3.827 4.865 1.00 0.00 C ATOM 602 CG TRP A 76 33.786 -3.975 3.795 1.00 0.00 C ATOM 603 CD1 TRP A 76 35.094 -3.622 3.887 1.00 0.00 C ATOM 604 CD2 TRP A 76 33.606 -4.534 2.495 1.00 0.00 C ATOM 605 NE1 TRP A 76 35.724 -3.953 2.688 1.00 0.00 N ATOM 606 CE2 TRP A 76 34.833 -4.518 1.798 1.00 0.00 C ATOM 607 CE3 TRP A 76 32.485 -5.043 1.875 1.00 0.00 C ATOM 608 CZ2 TRP A 76 34.929 -5.013 0.497 1.00 0.00 C ATOM 609 CZ3 TRP A 76 32.561 -5.535 0.577 1.00 0.00 C ATOM 610 CH2 TRP A 76 33.782 -5.524 -0.121 1.00 0.00 C ATOM 0 H TRP A 76 32.402 -2.422 2.663 1.00 0.00 H new ATOM 0 HA TRP A 76 30.737 -4.110 4.207 1.00 0.00 H new ATOM 0 HB2 TRP A 76 33.139 -3.177 5.647 1.00 0.00 H new ATOM 0 HB3 TRP A 76 32.570 -4.802 5.319 1.00 0.00 H new ATOM 0 HD1 TRP A 76 35.566 -3.163 4.743 1.00 0.00 H new ATOM 0 HE1 TRP A 76 36.713 -3.798 2.494 1.00 0.00 H new ATOM 0 HE3 TRP A 76 31.542 -5.060 2.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 35.874 -5.002 -0.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 31.675 -5.929 0.101 1.00 0.00 H new ATOM 0 HH2 TRP A 76 33.834 -5.908 -1.129 1.00 0.00 H new ATOM 621 N ASP A 77 31.409 -1.060 5.466 1.00 0.00 N ATOM 622 CA ASP A 77 30.952 0.015 6.405 1.00 0.00 C ATOM 623 C ASP A 77 29.487 0.354 6.081 1.00 0.00 C ATOM 624 O ASP A 77 28.629 0.246 6.940 1.00 0.00 O ATOM 625 CB ASP A 77 31.880 1.243 6.212 1.00 0.00 C ATOM 626 CG ASP A 77 31.165 2.593 6.408 1.00 0.00 C ATOM 627 OD1 ASP A 77 30.588 2.798 7.466 1.00 0.00 O ATOM 628 OD2 ASP A 77 31.217 3.398 5.489 1.00 0.00 O ATOM 0 H ASP A 77 32.180 -0.782 4.858 1.00 0.00 H new ATOM 0 HA ASP A 77 31.005 -0.304 7.446 1.00 0.00 H new ATOM 0 HB2 ASP A 77 32.710 1.175 6.916 1.00 0.00 H new ATOM 0 HB3 ASP A 77 32.308 1.210 5.210 1.00 0.00 H new ATOM 633 N VAL A 78 29.211 0.764 4.843 1.00 0.00 N ATOM 634 CA VAL A 78 27.805 1.123 4.412 1.00 0.00 C ATOM 635 C VAL A 78 26.809 -0.012 4.777 1.00 0.00 C ATOM 636 O VAL A 78 25.737 0.254 5.295 1.00 0.00 O ATOM 637 CB VAL A 78 27.800 1.371 2.885 1.00 0.00 C ATOM 638 CG1 VAL A 78 26.403 1.796 2.419 1.00 0.00 C ATOM 639 CG2 VAL A 78 28.801 2.490 2.537 1.00 0.00 C ATOM 0 H VAL A 78 29.912 0.864 4.109 1.00 0.00 H new ATOM 0 HA VAL A 78 27.487 2.025 4.934 1.00 0.00 H new ATOM 0 HB VAL A 78 28.084 0.446 2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 78 26.415 1.967 1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 78 25.686 1.009 2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 78 26.113 2.715 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 78 28.795 2.662 1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 78 28.515 3.407 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 78 29.802 2.194 2.851 1.00 0.00 H new ATOM 649 N ASP A 79 27.168 -1.260 4.517 1.00 0.00 N ATOM 650 CA ASP A 79 26.266 -2.412 4.856 1.00 0.00 C ATOM 651 C ASP A 79 26.110 -2.516 6.385 1.00 0.00 C ATOM 652 O ASP A 79 25.011 -2.717 6.874 1.00 0.00 O ATOM 653 CB ASP A 79 26.854 -3.722 4.309 1.00 0.00 C ATOM 654 CG ASP A 79 25.803 -4.827 4.417 1.00 0.00 C ATOM 655 OD1 ASP A 79 24.846 -4.779 3.663 1.00 0.00 O ATOM 656 OD2 ASP A 79 25.971 -5.699 5.253 1.00 0.00 O ATOM 0 H ASP A 79 28.052 -1.524 4.083 1.00 0.00 H new ATOM 0 HA ASP A 79 25.290 -2.243 4.401 1.00 0.00 H new ATOM 0 HB2 ASP A 79 27.158 -3.593 3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 79 27.747 -3.996 4.871 1.00 0.00 H new