USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 441 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -162:sc=-0.00905 (180deg=-0.222) USER MOD Single : A 6 GLN : amide:sc= -0.571 K(o=-0.57,f=-1.5) USER MOD Single : A 12 GLN : amide:sc= -0.524 X(o=-0.52,f=-0.63) USER MOD Single : A 19 THR OG1 : rot 69:sc= 1.17 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 79:sc= 0.671 USER MOD Single : A 39 ASN : amide:sc= -0.0106 K(o=-0.011,f=-1.5) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.389 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -3.37 X(o=-3.4,f=-3.7!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 17:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.399 -33.003 -3.867 1.00 0.00 N ATOM 2 CA MET A 1 4.519 -33.017 -2.385 1.00 0.00 C ATOM 3 C MET A 1 3.428 -32.171 -1.735 1.00 0.00 C ATOM 4 O MET A 1 3.646 -31.001 -1.419 1.00 0.00 O ATOM 5 CB MET A 1 5.901 -32.484 -2.003 1.00 0.00 C ATOM 6 CG MET A 1 7.032 -33.449 -2.314 1.00 0.00 C ATOM 7 SD MET A 1 7.149 -34.791 -1.116 1.00 0.00 S ATOM 8 CE MET A 1 7.062 -36.218 -2.194 1.00 0.00 C ATOM 0 H1 MET A 1 4.934 -33.800 -4.266 1.00 0.00 H new ATOM 0 H2 MET A 1 3.398 -33.089 -4.135 1.00 0.00 H new ATOM 0 H3 MET A 1 4.781 -32.110 -4.238 1.00 0.00 H new ATOM 0 HA MET A 1 4.398 -34.039 -2.025 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.079 -31.547 -2.531 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.912 -32.256 -0.937 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.884 -33.868 -3.309 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.975 -32.903 -2.335 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.122 -37.129 -1.598 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.119 -36.204 -2.741 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.892 -36.192 -2.900 1.00 0.00 H new ATOM 18 N TRP A 2 2.257 -32.775 -1.539 1.00 0.00 N ATOM 19 CA TRP A 2 1.116 -32.091 -0.926 1.00 0.00 C ATOM 20 C TRP A 2 1.014 -30.638 -1.392 1.00 0.00 C ATOM 21 O TRP A 2 1.267 -29.709 -0.624 1.00 0.00 O ATOM 22 CB TRP A 2 1.231 -32.141 0.599 1.00 0.00 C ATOM 23 CG TRP A 2 0.518 -33.310 1.209 1.00 0.00 C ATOM 24 CD1 TRP A 2 1.081 -34.473 1.650 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.889 -33.429 1.445 1.00 0.00 C ATOM 26 NE1 TRP A 2 0.109 -35.309 2.145 1.00 0.00 N ATOM 27 CE2 TRP A 2 -1.109 -34.690 2.031 1.00 0.00 C ATOM 28 CE3 TRP A 2 -1.985 -32.591 1.220 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -2.379 -35.132 2.393 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -3.245 -33.032 1.580 1.00 0.00 C ATOM 31 CH2 TRP A 2 -3.432 -34.292 2.162 1.00 0.00 C ATOM 0 H TRP A 2 2.072 -33.744 -1.798 1.00 0.00 H new ATOM 0 HA TRP A 2 0.210 -32.609 -1.241 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.284 -32.182 0.876 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.827 -31.219 1.017 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.136 -34.702 1.615 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.268 -36.239 2.534 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.850 -31.617 0.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.527 -36.104 2.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.100 -32.394 1.409 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.429 -34.606 2.434 1.00 0.00 H new ATOM 42 N ARG A 3 0.640 -30.452 -2.655 1.00 0.00 N ATOM 43 CA ARG A 3 0.501 -29.116 -3.228 1.00 0.00 C ATOM 44 C ARG A 3 1.730 -28.259 -2.933 1.00 0.00 C ATOM 45 O ARG A 3 1.627 -27.042 -2.769 1.00 0.00 O ATOM 46 CB ARG A 3 -0.752 -28.432 -2.679 1.00 0.00 C ATOM 47 CG ARG A 3 -2.037 -28.879 -3.359 1.00 0.00 C ATOM 48 CD ARG A 3 -2.790 -29.895 -2.516 1.00 0.00 C ATOM 49 NE ARG A 3 -3.270 -29.319 -1.262 1.00 0.00 N ATOM 50 CZ ARG A 3 -4.234 -29.859 -0.520 1.00 0.00 C ATOM 51 NH1 ARG A 3 -4.823 -30.985 -0.900 1.00 0.00 N ATOM 52 NH2 ARG A 3 -4.610 -29.270 0.608 1.00 0.00 N ATOM 0 H ARG A 3 0.427 -31.211 -3.302 1.00 0.00 H new ATOM 0 HA ARG A 3 0.409 -29.223 -4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.827 -28.633 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.647 -27.353 -2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.673 -28.013 -3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.803 -29.313 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.636 -30.282 -3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.138 -30.741 -2.300 1.00 0.00 H new ATOM 0 HE ARG A 3 -2.841 -28.453 -0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.538 -31.443 -1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.561 -31.393 -0.326 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.160 -28.404 0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.349 -29.683 1.177 1.00 0.00 H new ATOM 66 N ILE A 4 2.893 -28.902 -2.867 1.00 0.00 N ATOM 67 CA ILE A 4 4.142 -28.200 -2.591 1.00 0.00 C ATOM 68 C ILE A 4 4.016 -27.318 -1.352 1.00 0.00 C ATOM 69 O ILE A 4 4.293 -26.119 -1.400 1.00 0.00 O ATOM 70 CB ILE A 4 4.573 -27.330 -3.789 1.00 0.00 C ATOM 71 CG1 ILE A 4 4.534 -28.148 -5.082 1.00 0.00 C ATOM 72 CG2 ILE A 4 5.965 -26.761 -3.558 1.00 0.00 C ATOM 73 CD1 ILE A 4 5.486 -29.325 -5.081 1.00 0.00 C ATOM 0 H ILE A 4 2.996 -29.908 -3.001 1.00 0.00 H new ATOM 0 HA ILE A 4 4.901 -28.962 -2.413 1.00 0.00 H new ATOM 0 HB ILE A 4 3.874 -26.499 -3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.519 -28.512 -5.242 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.775 -27.497 -5.922 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.254 -26.149 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.962 -26.148 -2.657 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.677 -27.578 -3.439 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.405 -29.859 -6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.507 -28.967 -4.953 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.232 -29.998 -4.262 1.00 0.00 H new ATOM 85 N TRP A 5 3.592 -27.928 -0.243 1.00 0.00 N ATOM 86 CA TRP A 5 3.415 -27.218 1.028 1.00 0.00 C ATOM 87 C TRP A 5 2.962 -25.775 0.811 1.00 0.00 C ATOM 88 O TRP A 5 3.401 -24.866 1.518 1.00 0.00 O ATOM 89 CB TRP A 5 4.717 -27.240 1.829 1.00 0.00 C ATOM 90 CG TRP A 5 4.879 -28.472 2.665 1.00 0.00 C ATOM 91 CD1 TRP A 5 4.683 -29.764 2.269 1.00 0.00 C ATOM 92 CD2 TRP A 5 5.269 -28.529 4.042 1.00 0.00 C ATOM 93 NE1 TRP A 5 4.926 -30.620 3.315 1.00 0.00 N ATOM 94 CE2 TRP A 5 5.288 -29.886 4.415 1.00 0.00 C ATOM 95 CE3 TRP A 5 5.604 -27.564 4.997 1.00 0.00 C ATOM 96 CZ2 TRP A 5 5.629 -30.302 5.699 1.00 0.00 C ATOM 97 CZ3 TRP A 5 5.943 -27.978 6.271 1.00 0.00 C ATOM 98 CH2 TRP A 5 5.953 -29.336 6.612 1.00 0.00 C ATOM 0 H TRP A 5 3.363 -28.921 -0.199 1.00 0.00 H new ATOM 0 HA TRP A 5 2.634 -27.733 1.588 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.559 -27.163 1.142 1.00 0.00 H new ATOM 0 HB3 TRP A 5 4.752 -26.363 2.476 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.381 -30.068 1.278 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.850 -31.637 3.279 1.00 0.00 H new ATOM 0 HE3 TRP A 5 5.598 -26.514 4.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 5.637 -31.349 5.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.205 -27.242 7.016 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.222 -29.627 7.617 1.00 0.00 H new ATOM 109 N GLN A 6 2.081 -25.579 -0.171 1.00 0.00 N ATOM 110 CA GLN A 6 1.551 -24.253 -0.503 1.00 0.00 C ATOM 111 C GLN A 6 2.596 -23.156 -0.305 1.00 0.00 C ATOM 112 O GLN A 6 2.273 -22.046 0.118 1.00 0.00 O ATOM 113 CB GLN A 6 0.317 -23.953 0.350 1.00 0.00 C ATOM 114 CG GLN A 6 -0.974 -24.506 -0.230 1.00 0.00 C ATOM 115 CD GLN A 6 -2.199 -24.060 0.542 1.00 0.00 C ATOM 116 OE1 GLN A 6 -3.166 -23.565 -0.036 1.00 0.00 O ATOM 117 NE2 GLN A 6 -2.164 -24.233 1.860 1.00 0.00 N ATOM 0 H GLN A 6 1.715 -26.330 -0.757 1.00 0.00 H new ATOM 0 HA GLN A 6 1.275 -24.264 -1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.465 -24.369 1.347 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.220 -22.874 0.466 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.067 -24.187 -1.268 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.929 -25.595 -0.234 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.342 -24.648 2.298 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.960 -23.951 2.433 1.00 0.00 H new ATOM 126 N LEU A 7 3.849 -23.475 -0.615 1.00 0.00 N ATOM 127 CA LEU A 7 4.938 -22.518 -0.473 1.00 0.00 C ATOM 128 C LEU A 7 5.047 -21.634 -1.711 1.00 0.00 C ATOM 129 O LEU A 7 5.389 -20.455 -1.616 1.00 0.00 O ATOM 130 CB LEU A 7 6.262 -23.248 -0.237 1.00 0.00 C ATOM 131 CG LEU A 7 6.351 -24.018 1.083 1.00 0.00 C ATOM 132 CD1 LEU A 7 7.715 -24.676 1.225 1.00 0.00 C ATOM 133 CD2 LEU A 7 6.079 -23.090 2.259 1.00 0.00 C ATOM 0 H LEU A 7 4.134 -24.389 -0.966 1.00 0.00 H new ATOM 0 HA LEU A 7 4.722 -21.886 0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.426 -23.945 -1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.072 -22.519 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 7 5.592 -24.800 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.761 -25.219 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.872 -25.370 0.399 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.491 -23.911 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.146 -23.653 3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.816 -22.287 2.267 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.080 -22.665 2.163 1.00 0.00 H new ATOM 145 N PHE A 8 4.755 -22.212 -2.871 1.00 0.00 N ATOM 146 CA PHE A 8 4.818 -21.477 -4.128 1.00 0.00 C ATOM 147 C PHE A 8 3.631 -21.824 -5.022 1.00 0.00 C ATOM 148 O PHE A 8 3.772 -21.947 -6.239 1.00 0.00 O ATOM 149 CB PHE A 8 6.128 -21.785 -4.856 1.00 0.00 C ATOM 150 CG PHE A 8 6.727 -20.591 -5.543 1.00 0.00 C ATOM 151 CD1 PHE A 8 7.560 -19.725 -4.853 1.00 0.00 C ATOM 152 CD2 PHE A 8 6.457 -20.334 -6.877 1.00 0.00 C ATOM 153 CE1 PHE A 8 8.113 -18.625 -5.483 1.00 0.00 C ATOM 154 CE2 PHE A 8 7.006 -19.237 -7.512 1.00 0.00 C ATOM 155 CZ PHE A 8 7.835 -18.381 -6.813 1.00 0.00 C ATOM 0 H PHE A 8 4.472 -23.187 -2.966 1.00 0.00 H new ATOM 0 HA PHE A 8 4.778 -20.412 -3.901 1.00 0.00 H new ATOM 0 HB2 PHE A 8 6.848 -22.181 -4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 8 5.949 -22.567 -5.594 1.00 0.00 H new ATOM 0 HD1 PHE A 8 7.780 -19.911 -3.812 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.809 -21.000 -7.428 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.762 -17.958 -4.935 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.788 -19.049 -8.553 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.265 -17.522 -7.306 1.00 0.00 H new ATOM 165 N ASP A 9 2.460 -21.977 -4.411 1.00 0.00 N ATOM 166 CA ASP A 9 1.249 -22.306 -5.152 1.00 0.00 C ATOM 167 C ASP A 9 0.772 -21.107 -5.968 1.00 0.00 C ATOM 168 O ASP A 9 1.162 -19.971 -5.702 1.00 0.00 O ATOM 169 CB ASP A 9 0.146 -22.759 -4.195 1.00 0.00 C ATOM 170 CG ASP A 9 0.156 -24.259 -3.970 1.00 0.00 C ATOM 171 OD1 ASP A 9 1.222 -24.881 -4.163 1.00 0.00 O ATOM 172 OD2 ASP A 9 -0.902 -24.811 -3.602 1.00 0.00 O ATOM 0 H ASP A 9 2.325 -21.878 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 9 1.481 -23.122 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.267 -22.250 -3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.823 -22.461 -4.595 1.00 0.00 H new ATOM 177 N PRO A 10 -0.083 -21.344 -6.978 1.00 0.00 N ATOM 178 CA PRO A 10 -0.611 -20.275 -7.833 1.00 0.00 C ATOM 179 C PRO A 10 -1.486 -19.292 -7.062 1.00 0.00 C ATOM 180 O PRO A 10 -1.289 -18.079 -7.136 1.00 0.00 O ATOM 181 CB PRO A 10 -1.441 -21.024 -8.881 1.00 0.00 C ATOM 182 CG PRO A 10 -1.767 -22.334 -8.250 1.00 0.00 C ATOM 183 CD PRO A 10 -0.601 -22.668 -7.365 1.00 0.00 C ATOM 0 HA PRO A 10 0.188 -19.669 -8.261 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -2.346 -20.472 -9.136 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.880 -21.160 -9.806 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.689 -22.270 -7.673 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.917 -23.105 -9.006 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.908 -23.250 -6.496 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.150 -23.256 -7.893 1.00 0.00 H new ATOM 191 N ARG A 11 -2.456 -19.823 -6.324 1.00 0.00 N ATOM 192 CA ARG A 11 -3.363 -18.991 -5.543 1.00 0.00 C ATOM 193 C ARG A 11 -2.657 -18.400 -4.326 1.00 0.00 C ATOM 194 O ARG A 11 -2.741 -17.200 -4.070 1.00 0.00 O ATOM 195 CB ARG A 11 -4.577 -19.806 -5.094 1.00 0.00 C ATOM 196 CG ARG A 11 -5.260 -20.555 -6.226 1.00 0.00 C ATOM 197 CD ARG A 11 -5.909 -19.600 -7.215 1.00 0.00 C ATOM 198 NE ARG A 11 -5.785 -20.072 -8.592 1.00 0.00 N ATOM 199 CZ ARG A 11 -6.405 -19.509 -9.628 1.00 0.00 C ATOM 200 NH1 ARG A 11 -7.192 -18.456 -9.446 1.00 0.00 N ATOM 201 NH2 ARG A 11 -6.237 -20.001 -10.848 1.00 0.00 N ATOM 0 H ARG A 11 -2.634 -20.825 -6.251 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.696 -18.171 -6.179 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.263 -20.521 -4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.299 -19.138 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.530 -21.177 -6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.016 -21.225 -5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.963 -19.481 -6.966 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.448 -18.617 -7.126 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.189 -20.880 -8.771 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.324 -18.074 -8.510 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.664 -18.029 -10.243 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.633 -20.810 -10.993 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.712 -19.570 -11.641 1.00 0.00 H new ATOM 215 N GLN A 12 -1.961 -19.252 -3.579 1.00 0.00 N ATOM 216 CA GLN A 12 -1.243 -18.814 -2.388 1.00 0.00 C ATOM 217 C GLN A 12 -0.217 -17.736 -2.729 1.00 0.00 C ATOM 218 O GLN A 12 -0.201 -16.665 -2.120 1.00 0.00 O ATOM 219 CB GLN A 12 -0.545 -20.002 -1.723 1.00 0.00 C ATOM 220 CG GLN A 12 -1.473 -21.174 -1.446 1.00 0.00 C ATOM 221 CD GLN A 12 -2.690 -20.775 -0.635 1.00 0.00 C ATOM 222 OE1 GLN A 12 -3.826 -21.014 -1.042 1.00 0.00 O ATOM 223 NE2 GLN A 12 -2.457 -20.160 0.519 1.00 0.00 N ATOM 0 H GLN A 12 -1.879 -20.249 -3.778 1.00 0.00 H new ATOM 0 HA GLN A 12 -1.970 -18.390 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.271 -20.338 -2.363 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.099 -19.672 -0.785 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.798 -21.607 -2.392 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.924 -21.949 -0.912 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.498 -19.982 0.818 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.237 -19.866 1.107 1.00 0.00 H new ATOM 232 N ALA A 13 0.639 -18.027 -3.702 1.00 0.00 N ATOM 233 CA ALA A 13 1.667 -17.083 -4.119 1.00 0.00 C ATOM 234 C ALA A 13 1.047 -15.809 -4.680 1.00 0.00 C ATOM 235 O ALA A 13 1.564 -14.712 -4.467 1.00 0.00 O ATOM 236 CB ALA A 13 2.587 -17.722 -5.148 1.00 0.00 C ATOM 0 H ALA A 13 0.641 -18.908 -4.216 1.00 0.00 H new ATOM 0 HA ALA A 13 2.255 -16.814 -3.241 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.350 -17.004 -5.450 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.066 -18.599 -4.713 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.005 -18.021 -6.020 1.00 0.00 H new ATOM 242 N LEU A 14 -0.069 -15.957 -5.390 1.00 0.00 N ATOM 243 CA LEU A 14 -0.756 -14.812 -5.977 1.00 0.00 C ATOM 244 C LEU A 14 -1.324 -13.918 -4.883 1.00 0.00 C ATOM 245 O LEU A 14 -1.244 -12.692 -4.966 1.00 0.00 O ATOM 246 CB LEU A 14 -1.879 -15.282 -6.905 1.00 0.00 C ATOM 247 CG LEU A 14 -1.453 -15.563 -8.346 1.00 0.00 C ATOM 248 CD1 LEU A 14 -2.507 -16.394 -9.061 1.00 0.00 C ATOM 249 CD2 LEU A 14 -1.202 -14.261 -9.091 1.00 0.00 C ATOM 0 H LEU A 14 -0.515 -16.856 -5.572 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.035 -14.239 -6.561 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.318 -16.189 -6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.662 -14.524 -6.915 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.523 -16.132 -8.326 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.187 -16.584 -10.085 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.638 -17.342 -8.540 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.453 -15.852 -9.071 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.900 -14.480 -10.115 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.115 -13.666 -9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.411 -13.702 -8.591 1.00 0.00 H new ATOM 261 N VAL A 15 -1.878 -14.540 -3.849 1.00 0.00 N ATOM 262 CA VAL A 15 -2.436 -13.797 -2.730 1.00 0.00 C ATOM 263 C VAL A 15 -1.323 -13.104 -1.952 1.00 0.00 C ATOM 264 O VAL A 15 -1.554 -12.097 -1.280 1.00 0.00 O ATOM 265 CB VAL A 15 -3.227 -14.715 -1.778 1.00 0.00 C ATOM 266 CG1 VAL A 15 -3.883 -13.902 -0.670 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.268 -15.516 -2.548 1.00 0.00 C ATOM 0 H VAL A 15 -1.952 -15.554 -3.764 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.120 -13.054 -3.139 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.529 -15.415 -1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.437 -14.569 -0.009 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.116 -13.379 -0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.567 -13.175 -1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.816 -16.158 -1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.962 -14.834 -3.038 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.772 -16.130 -3.299 1.00 0.00 H new ATOM 277 N GLY A 16 -0.110 -13.640 -2.065 1.00 0.00 N ATOM 278 CA GLY A 16 1.026 -13.054 -1.385 1.00 0.00 C ATOM 279 C GLY A 16 1.476 -11.780 -2.062 1.00 0.00 C ATOM 280 O GLY A 16 1.670 -10.755 -1.410 1.00 0.00 O ATOM 0 H GLY A 16 0.103 -14.471 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.763 -12.844 -0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.849 -13.768 -1.366 1.00 0.00 H new ATOM 284 N LEU A 17 1.626 -11.846 -3.381 1.00 0.00 N ATOM 285 CA LEU A 17 2.041 -10.683 -4.160 1.00 0.00 C ATOM 286 C LEU A 17 1.011 -9.573 -4.030 1.00 0.00 C ATOM 287 O LEU A 17 1.323 -8.454 -3.621 1.00 0.00 O ATOM 288 CB LEU A 17 2.205 -11.039 -5.643 1.00 0.00 C ATOM 289 CG LEU A 17 2.476 -12.507 -5.955 1.00 0.00 C ATOM 290 CD1 LEU A 17 2.767 -12.686 -7.435 1.00 0.00 C ATOM 291 CD2 LEU A 17 3.629 -13.028 -5.111 1.00 0.00 C ATOM 0 H LEU A 17 1.467 -12.689 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 17 3.002 -10.348 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.300 -10.738 -6.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.023 -10.445 -6.050 1.00 0.00 H new ATOM 0 HG LEU A 17 1.586 -13.086 -5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.959 -13.739 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.909 -12.351 -8.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.643 -12.097 -7.707 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.808 -14.077 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.527 -12.449 -5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.379 -12.932 -4.054 1.00 0.00 H new ATOM 303 N ALA A 18 -0.224 -9.902 -4.392 1.00 0.00 N ATOM 304 CA ALA A 18 -1.324 -8.946 -4.333 1.00 0.00 C ATOM 305 C ALA A 18 -1.437 -8.313 -2.949 1.00 0.00 C ATOM 306 O ALA A 18 -1.494 -7.092 -2.822 1.00 0.00 O ATOM 307 CB ALA A 18 -2.631 -9.624 -4.713 1.00 0.00 C ATOM 0 H ALA A 18 -0.489 -10.827 -4.731 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.116 -8.150 -5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.444 -8.900 -4.665 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.555 -10.018 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.832 -10.441 -4.020 1.00 0.00 H new ATOM 313 N THR A 19 -1.462 -9.147 -1.915 1.00 0.00 N ATOM 314 CA THR A 19 -1.562 -8.654 -0.546 1.00 0.00 C ATOM 315 C THR A 19 -0.300 -7.888 -0.155 1.00 0.00 C ATOM 316 O THR A 19 -0.350 -6.945 0.630 1.00 0.00 O ATOM 317 CB THR A 19 -1.789 -9.815 0.423 1.00 0.00 C ATOM 318 OG1 THR A 19 -2.951 -10.544 0.068 1.00 0.00 O ATOM 319 CG2 THR A 19 -1.947 -9.372 1.862 1.00 0.00 C ATOM 0 H THR A 19 -1.415 -10.163 -1.998 1.00 0.00 H new ATOM 0 HA THR A 19 -2.413 -7.975 -0.490 1.00 0.00 H new ATOM 0 HB THR A 19 -0.895 -10.434 0.347 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.794 -11.020 -0.774 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.105 -10.244 2.496 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.046 -8.849 2.183 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.804 -8.703 1.945 1.00 0.00 H new ATOM 327 N PHE A 20 0.828 -8.308 -0.712 1.00 0.00 N ATOM 328 CA PHE A 20 2.113 -7.675 -0.431 1.00 0.00 C ATOM 329 C PHE A 20 2.106 -6.201 -0.828 1.00 0.00 C ATOM 330 O PHE A 20 2.143 -5.321 0.030 1.00 0.00 O ATOM 331 CB PHE A 20 3.240 -8.404 -1.168 1.00 0.00 C ATOM 332 CG PHE A 20 4.022 -9.345 -0.294 1.00 0.00 C ATOM 333 CD1 PHE A 20 3.379 -10.152 0.632 1.00 0.00 C ATOM 334 CD2 PHE A 20 5.401 -9.423 -0.402 1.00 0.00 C ATOM 335 CE1 PHE A 20 4.098 -11.017 1.436 1.00 0.00 C ATOM 336 CE2 PHE A 20 6.125 -10.286 0.399 1.00 0.00 C ATOM 337 CZ PHE A 20 5.473 -11.084 1.319 1.00 0.00 C ATOM 0 H PHE A 20 0.881 -9.089 -1.365 1.00 0.00 H new ATOM 0 HA PHE A 20 2.284 -7.739 0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.815 -8.964 -2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.921 -7.667 -1.594 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.304 -10.104 0.726 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.916 -8.802 -1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.585 -11.639 2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.200 -10.336 0.306 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.037 -11.759 1.946 1.00 0.00 H new ATOM 347 N LEU A 21 2.070 -5.936 -2.130 1.00 0.00 N ATOM 348 CA LEU A 21 2.070 -4.560 -2.615 1.00 0.00 C ATOM 349 C LEU A 21 0.819 -3.820 -2.148 1.00 0.00 C ATOM 350 O LEU A 21 0.858 -2.617 -1.896 1.00 0.00 O ATOM 351 CB LEU A 21 2.218 -4.519 -4.150 1.00 0.00 C ATOM 352 CG LEU A 21 0.925 -4.532 -4.982 1.00 0.00 C ATOM 353 CD1 LEU A 21 0.024 -5.688 -4.583 1.00 0.00 C ATOM 354 CD2 LEU A 21 0.190 -3.203 -4.860 1.00 0.00 C ATOM 0 H LEU A 21 2.041 -6.647 -2.861 1.00 0.00 H new ATOM 0 HA LEU A 21 2.932 -4.046 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.779 -3.621 -4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.824 -5.373 -4.454 1.00 0.00 H new ATOM 0 HG LEU A 21 1.202 -4.673 -6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.882 -5.669 -5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.548 -6.630 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.242 -5.595 -3.530 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.722 -3.235 -5.457 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.066 -3.023 -3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.831 -2.398 -5.220 1.00 0.00 H new ATOM 366 N PHE A 22 -0.287 -4.548 -2.020 1.00 0.00 N ATOM 367 CA PHE A 22 -1.540 -3.956 -1.565 1.00 0.00 C ATOM 368 C PHE A 22 -1.372 -3.343 -0.179 1.00 0.00 C ATOM 369 O PHE A 22 -1.611 -2.153 0.019 1.00 0.00 O ATOM 370 CB PHE A 22 -2.653 -5.007 -1.543 1.00 0.00 C ATOM 371 CG PHE A 22 -3.959 -4.492 -1.004 1.00 0.00 C ATOM 372 CD1 PHE A 22 -4.576 -3.394 -1.580 1.00 0.00 C ATOM 373 CD2 PHE A 22 -4.568 -5.108 0.077 1.00 0.00 C ATOM 374 CE1 PHE A 22 -5.777 -2.919 -1.087 1.00 0.00 C ATOM 375 CE2 PHE A 22 -5.769 -4.638 0.575 1.00 0.00 C ATOM 376 CZ PHE A 22 -6.373 -3.542 -0.008 1.00 0.00 C ATOM 0 H PHE A 22 -0.340 -5.546 -2.224 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.817 -3.167 -2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.809 -5.379 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.329 -5.854 -0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.114 -2.903 -2.424 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.099 -5.966 0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.249 -2.062 -1.545 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.234 -5.127 1.418 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.311 -3.172 0.379 1.00 0.00 H new ATOM 386 N VAL A 23 -0.966 -4.173 0.776 1.00 0.00 N ATOM 387 CA VAL A 23 -0.773 -3.734 2.147 1.00 0.00 C ATOM 388 C VAL A 23 0.372 -2.728 2.254 1.00 0.00 C ATOM 389 O VAL A 23 0.209 -1.641 2.808 1.00 0.00 O ATOM 390 CB VAL A 23 -0.513 -4.940 3.082 1.00 0.00 C ATOM 391 CG1 VAL A 23 -1.554 -6.028 2.853 1.00 0.00 C ATOM 392 CG2 VAL A 23 0.888 -5.511 2.900 1.00 0.00 C ATOM 0 H VAL A 23 -0.764 -5.161 0.620 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.691 -3.239 2.463 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.593 -4.577 4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.355 -6.868 3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.548 -5.630 3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.505 -6.366 1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.027 -6.355 3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.014 -5.845 1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.627 -4.741 3.124 1.00 0.00 H new ATOM 402 N LEU A 24 1.526 -3.094 1.716 1.00 0.00 N ATOM 403 CA LEU A 24 2.698 -2.233 1.743 1.00 0.00 C ATOM 404 C LEU A 24 2.372 -0.843 1.209 1.00 0.00 C ATOM 405 O LEU A 24 2.577 0.163 1.886 1.00 0.00 O ATOM 406 CB LEU A 24 3.814 -2.859 0.911 1.00 0.00 C ATOM 407 CG LEU A 24 5.220 -2.403 1.278 1.00 0.00 C ATOM 408 CD1 LEU A 24 5.357 -0.903 1.074 1.00 0.00 C ATOM 409 CD2 LEU A 24 5.534 -2.783 2.717 1.00 0.00 C ATOM 0 H LEU A 24 1.676 -3.990 1.252 1.00 0.00 H new ATOM 0 HA LEU A 24 3.025 -2.131 2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.761 -3.943 1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.636 -2.630 -0.140 1.00 0.00 H new ATOM 0 HG LEU A 24 5.936 -2.903 0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.367 -0.590 1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.165 -0.659 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.638 -0.383 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.542 -2.452 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.817 -2.304 3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.468 -3.865 2.830 1.00 0.00 H new ATOM 421 N ALA A 25 1.871 -0.802 -0.018 1.00 0.00 N ATOM 422 CA ALA A 25 1.521 0.457 -0.662 1.00 0.00 C ATOM 423 C ALA A 25 0.472 1.230 0.132 1.00 0.00 C ATOM 424 O ALA A 25 0.479 2.460 0.143 1.00 0.00 O ATOM 425 CB ALA A 25 1.026 0.199 -2.077 1.00 0.00 C ATOM 0 H ALA A 25 1.697 -1.629 -0.589 1.00 0.00 H new ATOM 0 HA ALA A 25 2.421 1.071 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.767 1.146 -2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.810 -0.292 -2.653 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.145 -0.443 -2.043 1.00 0.00 H new ATOM 431 N LEU A 26 -0.439 0.514 0.788 1.00 0.00 N ATOM 432 CA LEU A 26 -1.488 1.165 1.566 1.00 0.00 C ATOM 433 C LEU A 26 -0.904 1.942 2.749 1.00 0.00 C ATOM 434 O LEU A 26 -1.201 3.123 2.924 1.00 0.00 O ATOM 435 CB LEU A 26 -2.546 0.143 2.027 1.00 0.00 C ATOM 436 CG LEU A 26 -2.429 -0.375 3.466 1.00 0.00 C ATOM 437 CD1 LEU A 26 -2.916 0.673 4.456 1.00 0.00 C ATOM 438 CD2 LEU A 26 -3.220 -1.664 3.626 1.00 0.00 C ATOM 0 H LEU A 26 -0.472 -0.505 0.796 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.985 1.888 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.530 0.596 1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.507 -0.713 1.354 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.379 -0.580 3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.824 0.285 5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.313 1.575 4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.960 0.910 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.129 -2.022 4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.270 -1.477 3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.829 -2.418 2.943 1.00 0.00 H new ATOM 450 N LEU A 27 -0.073 1.284 3.554 1.00 0.00 N ATOM 451 CA LEU A 27 0.537 1.945 4.709 1.00 0.00 C ATOM 452 C LEU A 27 1.500 3.044 4.267 1.00 0.00 C ATOM 453 O LEU A 27 1.441 4.173 4.761 1.00 0.00 O ATOM 454 CB LEU A 27 1.264 0.939 5.613 1.00 0.00 C ATOM 455 CG LEU A 27 1.829 -0.303 4.914 1.00 0.00 C ATOM 456 CD1 LEU A 27 3.317 -0.448 5.191 1.00 0.00 C ATOM 457 CD2 LEU A 27 1.080 -1.553 5.357 1.00 0.00 C ATOM 0 H LEU A 27 0.192 0.307 3.432 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.270 2.399 5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.084 1.455 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.573 0.612 6.390 1.00 0.00 H new ATOM 0 HG LEU A 27 1.692 -0.180 3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.696 -1.336 4.685 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.843 0.432 4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.480 -0.545 6.264 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.495 -2.424 4.850 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.184 -1.676 6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.025 -1.454 5.103 1.00 0.00 H new ATOM 468 N ILE A 28 2.387 2.711 3.333 1.00 0.00 N ATOM 469 CA ILE A 28 3.361 3.672 2.831 1.00 0.00 C ATOM 470 C ILE A 28 2.660 4.865 2.188 1.00 0.00 C ATOM 471 O ILE A 28 2.849 6.005 2.608 1.00 0.00 O ATOM 472 CB ILE A 28 4.328 3.016 1.812 1.00 0.00 C ATOM 473 CG1 ILE A 28 5.500 2.360 2.544 1.00 0.00 C ATOM 474 CG2 ILE A 28 4.843 4.034 0.801 1.00 0.00 C ATOM 475 CD1 ILE A 28 5.078 1.337 3.574 1.00 0.00 C ATOM 0 H ILE A 28 2.450 1.785 2.910 1.00 0.00 H new ATOM 0 HA ILE A 28 3.945 4.021 3.682 1.00 0.00 H new ATOM 0 HB ILE A 28 3.774 2.252 1.267 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.150 1.879 1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.090 3.134 3.035 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.518 3.542 0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.002 4.461 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.377 4.828 1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.962 0.915 4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.453 1.816 4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.514 0.541 3.087 1.00 0.00 H new ATOM 487 N HIS A 29 1.847 4.598 1.170 1.00 0.00 N ATOM 488 CA HIS A 29 1.124 5.658 0.477 1.00 0.00 C ATOM 489 C HIS A 29 0.314 6.491 1.463 1.00 0.00 C ATOM 490 O HIS A 29 0.160 7.694 1.291 1.00 0.00 O ATOM 491 CB HIS A 29 0.200 5.066 -0.590 1.00 0.00 C ATOM 492 CG HIS A 29 -0.465 6.099 -1.445 1.00 0.00 C ATOM 493 ND1 HIS A 29 -1.835 6.215 -1.558 1.00 0.00 N ATOM 494 CD2 HIS A 29 0.059 7.068 -2.232 1.00 0.00 C ATOM 495 CE1 HIS A 29 -2.124 7.210 -2.378 1.00 0.00 C ATOM 496 NE2 HIS A 29 -0.994 7.744 -2.800 1.00 0.00 N ATOM 0 H HIS A 29 1.673 3.660 0.808 1.00 0.00 H new ATOM 0 HA HIS A 29 1.854 6.305 -0.008 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.777 4.395 -1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.565 4.462 -0.102 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.109 7.272 -2.385 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.117 7.532 -2.656 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.915 8.531 -3.444 1.00 0.00 H new ATOM 505 N PHE A 30 -0.193 5.841 2.500 1.00 0.00 N ATOM 506 CA PHE A 30 -0.979 6.518 3.521 1.00 0.00 C ATOM 507 C PHE A 30 -0.132 7.546 4.264 1.00 0.00 C ATOM 508 O PHE A 30 -0.610 8.630 4.598 1.00 0.00 O ATOM 509 CB PHE A 30 -1.552 5.500 4.510 1.00 0.00 C ATOM 510 CG PHE A 30 -2.376 6.119 5.603 1.00 0.00 C ATOM 511 CD1 PHE A 30 -3.714 6.417 5.394 1.00 0.00 C ATOM 512 CD2 PHE A 30 -1.814 6.402 6.838 1.00 0.00 C ATOM 513 CE1 PHE A 30 -4.476 6.986 6.397 1.00 0.00 C ATOM 514 CE2 PHE A 30 -2.572 6.971 7.845 1.00 0.00 C ATOM 515 CZ PHE A 30 -3.904 7.263 7.624 1.00 0.00 C ATOM 0 H PHE A 30 -0.073 4.840 2.657 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.801 7.038 3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.166 4.783 3.965 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.731 4.940 4.958 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.166 6.202 4.437 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.773 6.176 7.016 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.517 7.214 6.222 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.123 7.187 8.803 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.498 7.707 8.409 1.00 0.00 H new ATOM 525 N ILE A 31 1.129 7.207 4.521 1.00 0.00 N ATOM 526 CA ILE A 31 2.026 8.119 5.220 1.00 0.00 C ATOM 527 C ILE A 31 2.433 9.293 4.324 1.00 0.00 C ATOM 528 O ILE A 31 2.398 10.448 4.748 1.00 0.00 O ATOM 529 CB ILE A 31 3.282 7.385 5.754 1.00 0.00 C ATOM 530 CG1 ILE A 31 3.626 7.879 7.160 1.00 0.00 C ATOM 531 CG2 ILE A 31 4.473 7.565 4.822 1.00 0.00 C ATOM 532 CD1 ILE A 31 2.725 7.314 8.237 1.00 0.00 C ATOM 0 H ILE A 31 1.549 6.315 4.258 1.00 0.00 H new ATOM 0 HA ILE A 31 1.478 8.515 6.075 1.00 0.00 H new ATOM 0 HB ILE A 31 3.053 6.320 5.797 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.659 7.615 7.386 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.564 8.967 7.179 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.336 7.037 5.228 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.230 7.161 3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.707 8.626 4.731 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.027 7.707 9.208 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.693 7.600 8.035 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.805 6.227 8.245 1.00 0.00 H new ATOM 544 N LEU A 32 2.817 8.989 3.082 1.00 0.00 N ATOM 545 CA LEU A 32 3.226 10.027 2.135 1.00 0.00 C ATOM 546 C LEU A 32 2.057 10.943 1.815 1.00 0.00 C ATOM 547 O LEU A 32 2.151 12.159 1.955 1.00 0.00 O ATOM 548 CB LEU A 32 3.765 9.414 0.839 1.00 0.00 C ATOM 549 CG LEU A 32 4.512 8.091 0.996 1.00 0.00 C ATOM 550 CD1 LEU A 32 5.080 7.638 -0.340 1.00 0.00 C ATOM 551 CD2 LEU A 32 5.618 8.220 2.033 1.00 0.00 C ATOM 0 H LEU A 32 2.853 8.039 2.711 1.00 0.00 H new ATOM 0 HA LEU A 32 4.022 10.606 2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.930 9.260 0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.434 10.135 0.368 1.00 0.00 H new ATOM 0 HG LEU A 32 3.806 7.336 1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.609 6.694 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.267 7.503 -1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.771 8.392 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.138 7.267 2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.324 8.989 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.185 8.497 2.994 1.00 0.00 H new ATOM 563 N LEU A 33 0.954 10.345 1.385 1.00 0.00 N ATOM 564 CA LEU A 33 -0.244 11.102 1.048 1.00 0.00 C ATOM 565 C LEU A 33 -0.701 11.926 2.249 1.00 0.00 C ATOM 566 O LEU A 33 -1.120 13.075 2.108 1.00 0.00 O ATOM 567 CB LEU A 33 -1.353 10.143 0.574 1.00 0.00 C ATOM 568 CG LEU A 33 -2.654 10.153 1.384 1.00 0.00 C ATOM 569 CD1 LEU A 33 -3.797 9.584 0.558 1.00 0.00 C ATOM 570 CD2 LEU A 33 -2.480 9.361 2.672 1.00 0.00 C ATOM 0 H LEU A 33 0.864 9.337 1.261 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.019 11.792 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.593 10.384 -0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.954 9.129 0.581 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.896 11.184 1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.714 9.598 1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.933 10.188 -0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.564 8.558 0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.412 9.377 3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.218 8.330 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.686 9.808 3.270 1.00 0.00 H new ATOM 582 N SER A 34 -0.610 11.326 3.431 1.00 0.00 N ATOM 583 CA SER A 34 -1.007 11.995 4.665 1.00 0.00 C ATOM 584 C SER A 34 -0.162 13.241 4.912 1.00 0.00 C ATOM 585 O SER A 34 -0.690 14.343 5.062 1.00 0.00 O ATOM 586 CB SER A 34 -0.881 11.039 5.852 1.00 0.00 C ATOM 587 OG SER A 34 -1.058 11.725 7.080 1.00 0.00 O ATOM 0 H SER A 34 -0.264 10.375 3.561 1.00 0.00 H new ATOM 0 HA SER A 34 -2.048 12.301 4.559 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.623 10.246 5.765 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.099 10.562 5.836 1.00 0.00 H new ATOM 0 HG SER A 34 -0.974 11.092 7.823 1.00 0.00 H new ATOM 593 N THR A 35 1.154 13.056 4.963 1.00 0.00 N ATOM 594 CA THR A 35 2.075 14.164 5.203 1.00 0.00 C ATOM 595 C THR A 35 1.961 15.228 4.114 1.00 0.00 C ATOM 596 O THR A 35 1.849 16.420 4.402 1.00 0.00 O ATOM 597 CB THR A 35 3.513 13.650 5.279 1.00 0.00 C ATOM 598 OG1 THR A 35 3.625 12.616 6.241 1.00 0.00 O ATOM 599 CG2 THR A 35 4.514 14.725 5.641 1.00 0.00 C ATOM 0 H THR A 35 1.607 12.150 4.842 1.00 0.00 H new ATOM 0 HA THR A 35 1.805 14.621 6.155 1.00 0.00 H new ATOM 0 HB THR A 35 3.743 13.285 4.278 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.286 11.778 5.862 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.514 14.293 5.678 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.487 15.515 4.890 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.263 15.143 6.616 1.00 0.00 H new ATOM 607 N GLU A 36 1.996 14.786 2.862 1.00 0.00 N ATOM 608 CA GLU A 36 1.904 15.694 1.726 1.00 0.00 C ATOM 609 C GLU A 36 0.568 16.427 1.718 1.00 0.00 C ATOM 610 O GLU A 36 0.499 17.603 1.364 1.00 0.00 O ATOM 611 CB GLU A 36 2.082 14.923 0.416 1.00 0.00 C ATOM 612 CG GLU A 36 2.373 15.815 -0.781 1.00 0.00 C ATOM 613 CD GLU A 36 3.219 15.122 -1.831 1.00 0.00 C ATOM 614 OE1 GLU A 36 4.435 14.955 -1.598 1.00 0.00 O ATOM 615 OE2 GLU A 36 2.666 14.747 -2.886 1.00 0.00 O ATOM 0 H GLU A 36 2.088 13.802 2.608 1.00 0.00 H new ATOM 0 HA GLU A 36 2.701 16.432 1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.897 14.208 0.533 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.178 14.347 0.218 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.432 16.133 -1.230 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.886 16.715 -0.443 1.00 0.00 H new ATOM 622 N ARG A 37 -0.491 15.728 2.118 1.00 0.00 N ATOM 623 CA ARG A 37 -1.823 16.322 2.159 1.00 0.00 C ATOM 624 C ARG A 37 -1.871 17.453 3.179 1.00 0.00 C ATOM 625 O ARG A 37 -2.397 18.535 2.903 1.00 0.00 O ATOM 626 CB ARG A 37 -2.868 15.260 2.506 1.00 0.00 C ATOM 627 CG ARG A 37 -4.288 15.798 2.564 1.00 0.00 C ATOM 628 CD ARG A 37 -5.282 14.815 1.967 1.00 0.00 C ATOM 629 NE ARG A 37 -5.693 13.798 2.933 1.00 0.00 N ATOM 630 CZ ARG A 37 -6.399 12.716 2.614 1.00 0.00 C ATOM 631 NH1 ARG A 37 -6.774 12.506 1.359 1.00 0.00 N ATOM 632 NH2 ARG A 37 -6.730 11.841 3.553 1.00 0.00 N ATOM 0 H ARG A 37 -0.453 14.754 2.417 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.048 16.730 1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.821 14.461 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.617 14.817 3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.557 16.005 3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.342 16.744 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.160 15.356 1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.836 14.331 1.098 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.423 13.925 3.908 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.521 13.176 0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.315 11.675 1.121 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.444 11.997 4.519 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.271 11.011 3.309 1.00 0.00 H new ATOM 646 N PHE A 38 -1.308 17.201 4.356 1.00 0.00 N ATOM 647 CA PHE A 38 -1.278 18.202 5.414 1.00 0.00 C ATOM 648 C PHE A 38 -0.507 19.432 4.952 1.00 0.00 C ATOM 649 O PHE A 38 -1.059 20.528 4.876 1.00 0.00 O ATOM 650 CB PHE A 38 -0.638 17.626 6.678 1.00 0.00 C ATOM 651 CG PHE A 38 -1.183 18.216 7.947 1.00 0.00 C ATOM 652 CD1 PHE A 38 -1.077 19.575 8.196 1.00 0.00 C ATOM 653 CD2 PHE A 38 -1.801 17.411 8.890 1.00 0.00 C ATOM 654 CE1 PHE A 38 -1.578 20.120 9.362 1.00 0.00 C ATOM 655 CE2 PHE A 38 -2.304 17.951 10.059 1.00 0.00 C ATOM 656 CZ PHE A 38 -2.192 19.307 10.295 1.00 0.00 C ATOM 0 H PHE A 38 -0.867 16.314 4.600 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.303 18.493 5.644 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.790 16.547 6.694 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.438 17.795 6.641 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.597 20.215 7.470 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.891 16.350 8.710 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.490 21.181 9.544 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.784 17.313 10.787 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.584 19.731 11.208 1.00 0.00 H new ATOM 666 N ASN A 39 0.769 19.237 4.630 1.00 0.00 N ATOM 667 CA ASN A 39 1.617 20.330 4.162 1.00 0.00 C ATOM 668 C ASN A 39 1.066 20.938 2.871 1.00 0.00 C ATOM 669 O ASN A 39 1.400 22.068 2.509 1.00 0.00 O ATOM 670 CB ASN A 39 3.044 19.828 3.931 1.00 0.00 C ATOM 671 CG ASN A 39 3.774 19.545 5.229 1.00 0.00 C ATOM 672 OD1 ASN A 39 3.284 19.861 6.313 1.00 0.00 O ATOM 673 ND2 ASN A 39 4.955 18.946 5.124 1.00 0.00 N ATOM 0 H ASN A 39 1.238 18.333 4.684 1.00 0.00 H new ATOM 0 HA ASN A 39 1.627 21.103 4.930 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.014 18.920 3.329 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.600 20.571 3.359 1.00 0.00 H new ATOM 0 HD21 ASN A 39 5.494 18.730 5.963 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.323 18.702 4.205 1.00 0.00 H new ATOM 680 N TRP A 40 0.204 20.182 2.192 1.00 0.00 N ATOM 681 CA TRP A 40 -0.414 20.635 0.950 1.00 0.00 C ATOM 682 C TRP A 40 -1.371 21.767 1.251 1.00 0.00 C ATOM 683 O TRP A 40 -1.102 22.927 0.940 1.00 0.00 O ATOM 684 CB TRP A 40 -1.155 19.486 0.259 1.00 0.00 C ATOM 685 CG TRP A 40 -0.390 18.884 -0.879 1.00 0.00 C ATOM 686 CD1 TRP A 40 0.964 18.897 -1.055 1.00 0.00 C ATOM 687 CD2 TRP A 40 -0.934 18.178 -2.000 1.00 0.00 C ATOM 688 NE1 TRP A 40 1.296 18.243 -2.217 1.00 0.00 N ATOM 689 CE2 TRP A 40 0.148 17.792 -2.815 1.00 0.00 C ATOM 690 CE3 TRP A 40 -2.231 17.833 -2.394 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -0.029 17.080 -3.999 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -2.404 17.127 -3.570 1.00 0.00 C ATOM 693 CH2 TRP A 40 -1.308 16.757 -4.360 1.00 0.00 C ATOM 0 H TRP A 40 -0.082 19.248 2.485 1.00 0.00 H new ATOM 0 HA TRP A 40 0.367 20.987 0.275 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.371 18.710 0.993 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.113 19.851 -0.110 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.671 19.355 -0.379 1.00 0.00 H new ATOM 0 HE1 TRP A 40 2.242 18.114 -2.576 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -3.082 18.113 -1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.814 16.793 -4.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -3.401 16.856 -3.885 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.476 16.205 -5.273 1.00 0.00 H new ATOM 704 N LEU A 41 -2.475 21.425 1.904 1.00 0.00 N ATOM 705 CA LEU A 41 -3.450 22.423 2.295 1.00 0.00 C ATOM 706 C LEU A 41 -2.804 23.384 3.287 1.00 0.00 C ATOM 707 O LEU A 41 -3.317 24.475 3.538 1.00 0.00 O ATOM 708 CB LEU A 41 -4.679 21.759 2.922 1.00 0.00 C ATOM 709 CG LEU A 41 -5.714 22.726 3.500 1.00 0.00 C ATOM 710 CD1 LEU A 41 -6.308 23.592 2.401 1.00 0.00 C ATOM 711 CD2 LEU A 41 -6.808 21.960 4.228 1.00 0.00 C ATOM 0 H LEU A 41 -2.712 20.469 2.170 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.778 22.973 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.164 21.141 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.346 21.090 3.716 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.215 23.378 4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.042 24.273 2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.515 24.167 1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.793 22.957 1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.536 22.663 4.633 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -7.304 21.284 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.368 21.383 5.042 1.00 0.00 H new ATOM 723 N GLU A 42 -1.664 22.965 3.845 1.00 0.00 N ATOM 724 CA GLU A 42 -0.938 23.780 4.799 1.00 0.00 C ATOM 725 C GLU A 42 -0.443 25.062 4.143 1.00 0.00 C ATOM 726 O GLU A 42 -0.938 26.153 4.428 1.00 0.00 O ATOM 727 CB GLU A 42 0.248 23.014 5.381 1.00 0.00 C ATOM 728 CG GLU A 42 1.047 23.813 6.399 1.00 0.00 C ATOM 729 CD GLU A 42 2.408 23.204 6.680 1.00 0.00 C ATOM 730 OE1 GLU A 42 3.302 23.326 5.817 1.00 0.00 O ATOM 731 OE2 GLU A 42 2.578 22.606 7.762 1.00 0.00 O ATOM 0 H GLU A 42 -1.231 22.063 3.646 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.624 24.033 5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.116 22.101 5.852 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.909 22.712 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.177 24.832 6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.483 23.877 7.329 1.00 0.00 H new ATOM 738 N GLY A 43 0.543 24.917 3.259 1.00 0.00 N ATOM 739 CA GLY A 43 1.100 26.064 2.569 1.00 0.00 C ATOM 740 C GLY A 43 0.181 26.612 1.492 1.00 0.00 C ATOM 741 O GLY A 43 0.489 27.624 0.870 1.00 0.00 O ATOM 0 H GLY A 43 0.965 24.022 3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.310 26.850 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.052 25.783 2.118 1.00 0.00 H new ATOM 745 N ALA A 44 -0.947 25.947 1.264 1.00 0.00 N ATOM 746 CA ALA A 44 -1.896 26.390 0.250 1.00 0.00 C ATOM 747 C ALA A 44 -2.532 27.722 0.641 1.00 0.00 C ATOM 748 O ALA A 44 -2.888 28.528 -0.218 1.00 0.00 O ATOM 749 CB ALA A 44 -2.969 25.334 0.033 1.00 0.00 C ATOM 0 H ALA A 44 -1.225 25.103 1.765 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.353 26.535 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -3.670 25.679 -0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.504 24.405 -0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.503 25.160 0.967 1.00 0.00 H new ATOM 755 N SER A 45 -2.673 27.940 1.945 1.00 0.00 N ATOM 756 CA SER A 45 -3.272 29.167 2.460 1.00 0.00 C ATOM 757 C SER A 45 -2.315 30.358 2.367 1.00 0.00 C ATOM 758 O SER A 45 -2.660 31.465 2.783 1.00 0.00 O ATOM 759 CB SER A 45 -3.710 28.969 3.912 1.00 0.00 C ATOM 760 OG SER A 45 -4.819 28.091 3.995 1.00 0.00 O ATOM 0 H SER A 45 -2.380 27.281 2.666 1.00 0.00 H new ATOM 0 HA SER A 45 -4.140 29.390 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.880 28.568 4.494 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.971 29.932 4.351 1.00 0.00 H new ATOM 0 HG SER A 45 -5.079 27.980 4.933 1.00 0.00 H new ATOM 765 N THR A 46 -1.112 30.137 1.839 1.00 0.00 N ATOM 766 CA THR A 46 -0.131 31.210 1.724 1.00 0.00 C ATOM 767 C THR A 46 0.739 31.039 0.480 1.00 0.00 C ATOM 768 O THR A 46 0.889 31.968 -0.314 1.00 0.00 O ATOM 769 CB THR A 46 0.747 31.244 2.977 1.00 0.00 C ATOM 770 OG1 THR A 46 1.751 30.247 2.913 1.00 0.00 O ATOM 771 CG2 THR A 46 -0.032 31.023 4.255 1.00 0.00 C ATOM 0 H THR A 46 -0.797 29.233 1.488 1.00 0.00 H new ATOM 0 HA THR A 46 -0.669 32.153 1.629 1.00 0.00 H new ATOM 0 HB THR A 46 1.182 32.243 2.999 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.303 30.286 3.722 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.648 31.059 5.106 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.787 31.802 4.360 1.00 0.00 H new ATOM 0 HG23 THR A 46 -0.519 30.048 4.220 1.00 0.00 H new ATOM 779 N LYS A 47 1.308 29.850 0.315 1.00 0.00 N ATOM 780 CA LYS A 47 2.160 29.561 -0.831 1.00 0.00 C ATOM 781 C LYS A 47 3.417 30.430 -0.811 1.00 0.00 C ATOM 782 O LYS A 47 3.479 31.426 -0.091 1.00 0.00 O ATOM 783 CB LYS A 47 1.387 29.780 -2.133 1.00 0.00 C ATOM 784 CG LYS A 47 1.052 28.490 -2.865 1.00 0.00 C ATOM 785 CD LYS A 47 1.239 28.635 -4.367 1.00 0.00 C ATOM 786 CE LYS A 47 1.348 27.279 -5.048 1.00 0.00 C ATOM 787 NZ LYS A 47 1.176 27.383 -6.522 1.00 0.00 N ATOM 0 H LYS A 47 1.194 29.070 0.962 1.00 0.00 H new ATOM 0 HA LYS A 47 2.467 28.517 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.462 30.313 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.974 30.420 -2.792 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.687 27.685 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.021 28.207 -2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.399 29.188 -4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.138 29.218 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.320 26.838 -4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.593 26.607 -4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.257 26.438 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.239 27.780 -6.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.912 28.004 -6.914 1.00 0.00 H new ATOM 801 N PRO A 48 4.439 30.059 -1.602 1.00 0.00 N ATOM 802 CA PRO A 48 5.698 30.809 -1.669 1.00 0.00 C ATOM 803 C PRO A 48 5.501 32.234 -2.176 1.00 0.00 C ATOM 804 O PRO A 48 5.851 33.198 -1.497 1.00 0.00 O ATOM 805 CB PRO A 48 6.554 30.002 -2.653 1.00 0.00 C ATOM 806 CG PRO A 48 5.587 29.172 -3.425 1.00 0.00 C ATOM 807 CD PRO A 48 4.448 28.884 -2.489 1.00 0.00 C ATOM 0 HA PRO A 48 6.153 30.918 -0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.122 30.659 -3.312 1.00 0.00 H new ATOM 0 HB3 PRO A 48 7.276 29.378 -2.126 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.239 29.702 -4.312 1.00 0.00 H new ATOM 0 HG3 PRO A 48 6.053 28.248 -3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.504 28.775 -3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.607 27.960 -1.933 1.00 0.00 H new ATOM 815 N VAL A 49 4.940 32.361 -3.375 1.00 0.00 N ATOM 816 CA VAL A 49 4.700 33.670 -3.970 1.00 0.00 C ATOM 817 C VAL A 49 3.422 33.673 -4.802 1.00 0.00 C ATOM 818 O VAL A 49 2.536 34.501 -4.592 1.00 0.00 O ATOM 819 CB VAL A 49 5.879 34.106 -4.860 1.00 0.00 C ATOM 820 CG1 VAL A 49 5.705 35.549 -5.309 1.00 0.00 C ATOM 821 CG2 VAL A 49 7.198 33.924 -4.125 1.00 0.00 C ATOM 0 H VAL A 49 4.644 31.574 -3.952 1.00 0.00 H new ATOM 0 HA VAL A 49 4.594 34.376 -3.146 1.00 0.00 H new ATOM 0 HB VAL A 49 5.894 33.473 -5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.548 35.839 -5.937 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.780 35.644 -5.877 1.00 0.00 H new ATOM 0 HG13 VAL A 49 5.663 36.199 -4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.020 34.237 -4.769 1.00 0.00 H new ATOM 0 HG22 VAL A 49 7.196 34.530 -3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.325 32.874 -3.859 1.00 0.00 H new ATOM 831 N GLN A 50 3.335 32.741 -5.749 1.00 0.00 N ATOM 832 CA GLN A 50 2.165 32.629 -6.620 1.00 0.00 C ATOM 833 C GLN A 50 2.189 33.704 -7.702 1.00 0.00 C ATOM 834 O GLN A 50 2.451 34.874 -7.423 1.00 0.00 O ATOM 835 CB GLN A 50 0.869 32.732 -5.809 1.00 0.00 C ATOM 836 CG GLN A 50 0.913 31.980 -4.489 1.00 0.00 C ATOM 837 CD GLN A 50 -0.460 31.540 -4.022 1.00 0.00 C ATOM 838 OE1 GLN A 50 -1.158 30.803 -4.717 1.00 0.00 O ATOM 839 NE2 GLN A 50 -0.855 31.992 -2.837 1.00 0.00 N ATOM 0 H GLN A 50 4.063 32.050 -5.934 1.00 0.00 H new ATOM 0 HA GLN A 50 2.200 31.651 -7.099 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.657 33.783 -5.611 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.044 32.348 -6.409 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.554 31.105 -4.595 1.00 0.00 H new ATOM 0 HG3 GLN A 50 1.365 32.616 -3.728 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.243 32.601 -2.294 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.770 31.730 -2.470 1.00 0.00 H new ATOM 848 N THR A 51 1.913 33.298 -8.937 1.00 0.00 N ATOM 849 CA THR A 51 1.902 34.227 -10.062 1.00 0.00 C ATOM 850 C THR A 51 0.591 35.003 -10.113 1.00 0.00 C ATOM 851 O THR A 51 -0.322 34.653 -10.860 1.00 0.00 O ATOM 852 CB THR A 51 2.112 33.471 -11.376 1.00 0.00 C ATOM 853 OG1 THR A 51 3.240 32.619 -11.290 1.00 0.00 O ATOM 854 CG2 THR A 51 2.315 34.385 -12.565 1.00 0.00 C ATOM 0 H THR A 51 1.694 32.333 -9.184 1.00 0.00 H new ATOM 0 HA THR A 51 2.718 34.936 -9.924 1.00 0.00 H new ATOM 0 HB THR A 51 1.197 32.899 -11.530 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.356 32.143 -12.139 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.458 33.786 -13.464 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.439 35.021 -12.689 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.195 35.007 -12.400 1.00 0.00 H new ATOM 862 N SER A 52 0.504 36.062 -9.312 1.00 0.00 N ATOM 863 CA SER A 52 -0.696 36.889 -9.266 1.00 0.00 C ATOM 864 C SER A 52 -0.348 38.334 -8.927 1.00 0.00 C ATOM 865 O SER A 52 0.108 38.581 -7.791 1.00 0.00 O ATOM 866 CB SER A 52 -1.684 36.334 -8.237 1.00 0.00 C ATOM 867 OG SER A 52 -2.427 35.254 -8.773 1.00 0.00 O ATOM 868 OXT SER A 52 -0.535 39.207 -9.800 1.00 0.00 O ATOM 0 H SER A 52 1.250 36.366 -8.687 1.00 0.00 H new ATOM 0 HA SER A 52 -1.160 36.868 -10.252 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.143 36.002 -7.351 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.364 37.124 -7.918 1.00 0.00 H new ATOM 0 HG SER A 52 -1.980 34.917 -9.577 1.00 0.00 H new TER 874 SER A 52