USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 390 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 28 MET CE :methyl -164:sc= -0.553 (180deg=-0.795) USER MOD Set 1.2: A 45 CYS SG : rot 76:sc= -0.0115 USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -1.65! USER MOD Set 2.2: A 7 MET CE :methyl 180:sc= -0.0115 (180deg=-0.0115) USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0.193 (180deg=0.131) USER MOD Single : A 14 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.54) USER MOD Single : A 15 MET CE :methyl -164:sc= 0 (180deg=-0.233) USER MOD Single : A 19 THR OG1 : rot -79:sc= 0.148 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 26 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.43) USER MOD Single : A 40 SER OG : rot 180:sc= -0.683 USER MOD Single : A 48 HIS : no HE2:sc= -0.613 K(o=-0.61,f=-2.7!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 160:sc= 0.899 (180deg=0.646) USER MOD Single : A 60 ASN :FLIP amide:sc= -0.434 F(o=-1.1!,f=-0.43) USER MOD Single : A 62 TYR OH : rot 174:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 42 N ILE A 3 9.819 -1.082 2.636 1.00 71.03 N ATOM 43 CA ILE A 3 8.469 -1.663 2.644 1.00 41.13 C ATOM 44 C ILE A 3 8.453 -3.073 2.023 1.00 0.02 C ATOM 45 O ILE A 3 9.090 -3.316 0.994 1.00 11.13 O ATOM 46 CB ILE A 3 7.470 -0.760 1.873 1.00 74.24 C ATOM 47 CG1 ILE A 3 7.495 0.672 2.432 1.00 44.43 C ATOM 48 CG2 ILE A 3 6.052 -1.335 1.930 1.00 72.31 C ATOM 49 CD1 ILE A 3 7.102 0.774 3.893 1.00 52.35 C ATOM 0 HA ILE A 3 8.164 -1.735 3.688 1.00 41.13 H new ATOM 0 HB ILE A 3 7.780 -0.730 0.828 1.00 74.24 H new ATOM 0 HG12 ILE A 3 8.497 1.082 2.307 1.00 44.43 H new ATOM 0 HG13 ILE A 3 6.821 1.293 1.842 1.00 44.43 H new ATOM 0 HG21 ILE A 3 5.372 -0.682 1.382 1.00 72.31 H new ATOM 0 HG22 ILE A 3 6.044 -2.328 1.480 1.00 72.31 H new ATOM 0 HG23 ILE A 3 5.729 -1.405 2.969 1.00 72.31 H new ATOM 0 HD11 ILE A 3 7.145 1.816 4.210 1.00 52.35 H new ATOM 0 HD12 ILE A 3 6.088 0.397 4.024 1.00 52.35 H new ATOM 0 HD13 ILE A 3 7.790 0.182 4.497 1.00 52.35 H new ATOM 61 N THR A 4 7.716 -3.991 2.648 1.00 1.02 N ATOM 62 CA THR A 4 7.588 -5.370 2.148 1.00 71.32 C ATOM 63 C THR A 4 6.122 -5.697 1.840 1.00 72.15 C ATOM 64 O THR A 4 5.218 -5.033 2.339 1.00 22.33 O ATOM 65 CB THR A 4 8.111 -6.404 3.174 1.00 42.22 C ATOM 66 OG1 THR A 4 7.255 -6.429 4.328 1.00 64.40 O ATOM 67 CG2 THR A 4 9.542 -6.083 3.604 1.00 44.13 C ATOM 0 H THR A 4 7.194 -3.809 3.505 1.00 1.02 H new ATOM 0 HA THR A 4 8.189 -5.432 1.241 1.00 71.32 H new ATOM 0 HB THR A 4 8.108 -7.383 2.695 1.00 42.22 H new ATOM 0 HG1 THR A 4 7.592 -7.087 4.971 1.00 64.40 H new ATOM 0 HG21 THR A 4 9.881 -6.827 4.325 1.00 44.13 H new ATOM 0 HG22 THR A 4 10.196 -6.098 2.732 1.00 44.13 H new ATOM 0 HG23 THR A 4 9.571 -5.094 4.062 1.00 44.13 H new ATOM 75 N LYS A 5 5.879 -6.729 1.031 1.00 3.13 N ATOM 76 CA LYS A 5 4.504 -7.111 0.680 1.00 62.24 C ATOM 77 C LYS A 5 3.793 -7.799 1.860 1.00 43.40 C ATOM 78 O LYS A 5 2.565 -7.916 1.878 1.00 15.42 O ATOM 79 CB LYS A 5 4.523 -8.027 -0.544 1.00 32.30 C ATOM 80 CG LYS A 5 5.355 -9.275 -0.329 1.00 2.53 C ATOM 81 CD LYS A 5 5.489 -10.106 -1.594 1.00 0.11 C ATOM 82 CE LYS A 5 6.323 -11.345 -1.328 1.00 24.25 C ATOM 83 NZ LYS A 5 5.631 -12.292 -0.410 1.00 50.53 N ATOM 0 H LYS A 5 6.603 -7.311 0.610 1.00 3.13 H new ATOM 0 HA LYS A 5 3.944 -6.206 0.444 1.00 62.24 H new ATOM 0 HB2 LYS A 5 3.502 -8.315 -0.793 1.00 32.30 H new ATOM 0 HB3 LYS A 5 4.916 -7.476 -1.399 1.00 32.30 H new ATOM 0 HG2 LYS A 5 6.347 -8.991 0.023 1.00 2.53 H new ATOM 0 HG3 LYS A 5 4.900 -9.881 0.454 1.00 2.53 H new ATOM 0 HD2 LYS A 5 4.501 -10.395 -1.953 1.00 0.11 H new ATOM 0 HD3 LYS A 5 5.952 -9.510 -2.381 1.00 0.11 H new ATOM 0 HE2 LYS A 5 6.540 -11.846 -2.271 1.00 24.25 H new ATOM 0 HE3 LYS A 5 7.280 -11.053 -0.895 1.00 24.25 H new ATOM 0 HZ1 LYS A 5 6.202 -13.155 -0.307 1.00 50.53 H new ATOM 0 HZ2 LYS A 5 5.507 -11.845 0.521 1.00 50.53 H new ATOM 0 HZ3 LYS A 5 4.700 -12.538 -0.802 1.00 50.53 H new ATOM 97 N ASP A 6 4.581 -8.249 2.838 1.00 75.53 N ATOM 98 CA ASP A 6 4.053 -8.849 4.067 1.00 54.11 C ATOM 99 C ASP A 6 3.395 -7.788 4.962 1.00 55.25 C ATOM 100 O ASP A 6 2.517 -8.093 5.773 1.00 11.30 O ATOM 101 CB ASP A 6 5.191 -9.542 4.826 1.00 52.22 C ATOM 102 CG ASP A 6 4.727 -10.189 6.119 1.00 23.42 C ATOM 103 OD1 ASP A 6 4.239 -11.338 6.071 1.00 60.15 O ATOM 104 OD2 ASP A 6 4.851 -9.556 7.193 1.00 44.30 O ATOM 0 H ASP A 6 5.600 -8.209 2.802 1.00 75.53 H new ATOM 0 HA ASP A 6 3.292 -9.581 3.797 1.00 54.11 H new ATOM 0 HB2 ASP A 6 5.639 -10.301 4.185 1.00 52.22 H new ATOM 0 HB3 ASP A 6 5.970 -8.813 5.049 1.00 52.22 H new ATOM 109 N MET A 7 3.826 -6.540 4.804 1.00 32.13 N ATOM 110 CA MET A 7 3.306 -5.434 5.611 1.00 11.54 C ATOM 111 C MET A 7 1.800 -5.219 5.384 1.00 32.52 C ATOM 112 O MET A 7 1.298 -5.322 4.264 1.00 45.31 O ATOM 113 CB MET A 7 4.088 -4.146 5.311 1.00 70.05 C ATOM 114 CG MET A 7 5.525 -4.182 5.810 1.00 4.34 C ATOM 115 SD MET A 7 6.460 -2.706 5.361 1.00 44.11 S ATOM 116 CE MET A 7 8.010 -3.016 6.209 1.00 54.44 C ATOM 0 H MET A 7 4.535 -6.266 4.124 1.00 32.13 H new ATOM 0 HA MET A 7 3.441 -5.696 6.660 1.00 11.54 H new ATOM 0 HB2 MET A 7 4.089 -3.973 4.235 1.00 70.05 H new ATOM 0 HB3 MET A 7 3.573 -3.302 5.769 1.00 70.05 H new ATOM 0 HG2 MET A 7 5.525 -4.290 6.895 1.00 4.34 H new ATOM 0 HG3 MET A 7 6.024 -5.061 5.402 1.00 4.34 H new ATOM 0 HE1 MET A 7 8.696 -2.189 6.027 1.00 54.44 H new ATOM 0 HE2 MET A 7 7.827 -3.107 7.280 1.00 54.44 H new ATOM 0 HE3 MET A 7 8.450 -3.941 5.836 1.00 54.44 H new ATOM 126 N ILE A 8 1.086 -4.937 6.470 1.00 53.23 N ATOM 127 CA ILE A 8 -0.356 -4.691 6.420 1.00 44.23 C ATOM 128 C ILE A 8 -0.663 -3.357 5.714 1.00 62.33 C ATOM 129 O ILE A 8 0.015 -2.357 5.959 1.00 14.30 O ATOM 130 CB ILE A 8 -0.947 -4.663 7.854 1.00 11.42 C ATOM 131 CG1 ILE A 8 -0.574 -5.948 8.621 1.00 54.21 C ATOM 132 CG2 ILE A 8 -2.459 -4.469 7.821 1.00 53.03 C ATOM 133 CD1 ILE A 8 -1.050 -7.227 7.964 1.00 35.15 C ATOM 0 H ILE A 8 1.486 -4.872 7.406 1.00 53.23 H new ATOM 0 HA ILE A 8 -0.814 -5.502 5.854 1.00 44.23 H new ATOM 0 HB ILE A 8 -0.514 -3.813 8.381 1.00 11.42 H new ATOM 0 HG12 ILE A 8 0.510 -5.991 8.729 1.00 54.21 H new ATOM 0 HG13 ILE A 8 -0.993 -5.892 9.626 1.00 54.21 H new ATOM 0 HG21 ILE A 8 -2.846 -4.453 8.840 1.00 53.03 H new ATOM 0 HG22 ILE A 8 -2.694 -3.525 7.329 1.00 53.03 H new ATOM 0 HG23 ILE A 8 -2.919 -5.290 7.271 1.00 53.03 H new ATOM 0 HD11 ILE A 8 -0.746 -8.082 8.568 1.00 35.15 H new ATOM 0 HD12 ILE A 8 -2.137 -7.210 7.880 1.00 35.15 H new ATOM 0 HD13 ILE A 8 -0.611 -7.311 6.970 1.00 35.15 H new ATOM 145 N ILE A 9 -1.680 -3.339 4.844 1.00 34.44 N ATOM 146 CA ILE A 9 -2.054 -2.107 4.127 1.00 25.04 C ATOM 147 C ILE A 9 -2.306 -0.948 5.104 1.00 41.00 C ATOM 148 O ILE A 9 -1.813 0.164 4.906 1.00 22.31 O ATOM 149 CB ILE A 9 -3.308 -2.314 3.236 1.00 62.21 C ATOM 150 CG1 ILE A 9 -3.025 -3.373 2.153 1.00 1.03 C ATOM 151 CG2 ILE A 9 -3.745 -0.991 2.599 1.00 24.41 C ATOM 152 CD1 ILE A 9 -4.156 -3.559 1.160 1.00 3.30 C ATOM 0 H ILE A 9 -2.254 -4.151 4.619 1.00 34.44 H new ATOM 0 HA ILE A 9 -1.211 -1.855 3.484 1.00 25.04 H new ATOM 0 HB ILE A 9 -4.123 -2.672 3.865 1.00 62.21 H new ATOM 0 HG12 ILE A 9 -2.122 -3.091 1.611 1.00 1.03 H new ATOM 0 HG13 ILE A 9 -2.820 -4.328 2.638 1.00 1.03 H new ATOM 0 HG21 ILE A 9 -4.625 -1.159 1.979 1.00 24.41 H new ATOM 0 HG22 ILE A 9 -3.985 -0.272 3.382 1.00 24.41 H new ATOM 0 HG23 ILE A 9 -2.936 -0.599 1.982 1.00 24.41 H new ATOM 0 HD11 ILE A 9 -3.879 -4.321 0.431 1.00 3.30 H new ATOM 0 HD12 ILE A 9 -5.056 -3.873 1.688 1.00 3.30 H new ATOM 0 HD13 ILE A 9 -4.347 -2.617 0.646 1.00 3.30 H new ATOM 164 N ALA A 10 -3.062 -1.217 6.170 1.00 23.43 N ATOM 165 CA ALA A 10 -3.305 -0.219 7.217 1.00 4.14 C ATOM 166 C ALA A 10 -1.993 0.234 7.876 1.00 45.53 C ATOM 167 O ALA A 10 -1.834 1.402 8.224 1.00 64.34 O ATOM 168 CB ALA A 10 -4.257 -0.772 8.269 1.00 10.31 C ATOM 0 H ALA A 10 -3.517 -2.116 6.332 1.00 23.43 H new ATOM 0 HA ALA A 10 -3.763 0.651 6.746 1.00 4.14 H new ATOM 0 HB1 ALA A 10 -4.426 -0.019 9.038 1.00 10.31 H new ATOM 0 HB2 ALA A 10 -5.206 -1.032 7.800 1.00 10.31 H new ATOM 0 HB3 ALA A 10 -3.821 -1.662 8.723 1.00 10.31 H new ATOM 174 N ASP A 11 -1.052 -0.698 8.036 1.00 3.43 N ATOM 175 CA ASP A 11 0.252 -0.390 8.637 1.00 42.23 C ATOM 176 C ASP A 11 1.022 0.620 7.767 1.00 34.54 C ATOM 177 O ASP A 11 1.608 1.579 8.274 1.00 2.24 O ATOM 178 CB ASP A 11 1.071 -1.676 8.812 1.00 42.10 C ATOM 179 CG ASP A 11 2.265 -1.494 9.734 1.00 73.14 C ATOM 180 OD1 ASP A 11 3.333 -1.056 9.264 1.00 62.32 O ATOM 181 OD2 ASP A 11 2.141 -1.794 10.938 1.00 63.54 O ATOM 0 H ASP A 11 -1.166 -1.673 7.759 1.00 3.43 H new ATOM 0 HA ASP A 11 0.086 0.056 9.617 1.00 42.23 H new ATOM 0 HB2 ASP A 11 0.427 -2.460 9.210 1.00 42.10 H new ATOM 0 HB3 ASP A 11 1.420 -2.015 7.836 1.00 42.10 H new ATOM 186 N VAL A 12 1.007 0.401 6.448 1.00 33.44 N ATOM 187 CA VAL A 12 1.618 1.341 5.495 1.00 72.13 C ATOM 188 C VAL A 12 0.938 2.720 5.578 1.00 12.23 C ATOM 189 O VAL A 12 1.599 3.762 5.529 1.00 13.52 O ATOM 190 CB VAL A 12 1.539 0.806 4.043 1.00 34.01 C ATOM 191 CG1 VAL A 12 2.226 1.761 3.067 1.00 42.42 C ATOM 192 CG2 VAL A 12 2.148 -0.593 3.952 1.00 25.41 C ATOM 0 H VAL A 12 0.580 -0.417 6.014 1.00 33.44 H new ATOM 0 HA VAL A 12 2.668 1.443 5.768 1.00 72.13 H new ATOM 0 HB VAL A 12 0.487 0.742 3.763 1.00 34.01 H new ATOM 0 HG11 VAL A 12 2.155 1.361 2.056 1.00 42.42 H new ATOM 0 HG12 VAL A 12 1.738 2.735 3.107 1.00 42.42 H new ATOM 0 HG13 VAL A 12 3.275 1.869 3.342 1.00 42.42 H new ATOM 0 HG21 VAL A 12 2.083 -0.952 2.925 1.00 25.41 H new ATOM 0 HG22 VAL A 12 3.193 -0.555 4.258 1.00 25.41 H new ATOM 0 HG23 VAL A 12 1.602 -1.271 4.608 1.00 25.41 H new ATOM 202 N LEU A 13 -0.386 2.716 5.723 1.00 5.21 N ATOM 203 CA LEU A 13 -1.145 3.954 5.931 1.00 13.11 C ATOM 204 C LEU A 13 -0.747 4.639 7.251 1.00 52.22 C ATOM 205 O LEU A 13 -0.758 5.864 7.350 1.00 63.24 O ATOM 206 CB LEU A 13 -2.654 3.669 5.912 1.00 25.32 C ATOM 207 CG LEU A 13 -3.207 3.168 4.567 1.00 1.55 C ATOM 208 CD1 LEU A 13 -4.698 2.870 4.671 1.00 0.35 C ATOM 209 CD2 LEU A 13 -2.944 4.186 3.463 1.00 12.13 C ATOM 0 H LEU A 13 -0.958 1.871 5.701 1.00 5.21 H new ATOM 0 HA LEU A 13 -0.905 4.634 5.113 1.00 13.11 H new ATOM 0 HB2 LEU A 13 -2.877 2.926 6.678 1.00 25.32 H new ATOM 0 HB3 LEU A 13 -3.184 4.581 6.188 1.00 25.32 H new ATOM 0 HG LEU A 13 -2.690 2.243 4.314 1.00 1.55 H new ATOM 0 HD11 LEU A 13 -5.067 2.517 3.708 1.00 0.35 H new ATOM 0 HD12 LEU A 13 -4.864 2.102 5.426 1.00 0.35 H new ATOM 0 HD13 LEU A 13 -5.232 3.778 4.953 1.00 0.35 H new ATOM 0 HD21 LEU A 13 -3.343 3.812 2.520 1.00 12.13 H new ATOM 0 HD22 LEU A 13 -3.430 5.129 3.714 1.00 12.13 H new ATOM 0 HD23 LEU A 13 -1.870 4.346 3.364 1.00 12.13 H new ATOM 221 N GLN A 14 -0.398 3.837 8.262 1.00 21.23 N ATOM 222 CA GLN A 14 0.105 4.367 9.540 1.00 31.32 C ATOM 223 C GLN A 14 1.442 5.100 9.351 1.00 44.25 C ATOM 224 O GLN A 14 1.761 6.036 10.090 1.00 42.53 O ATOM 225 CB GLN A 14 0.272 3.237 10.568 1.00 54.41 C ATOM 226 CG GLN A 14 -1.039 2.584 10.996 1.00 34.21 C ATOM 227 CD GLN A 14 -0.831 1.319 11.819 1.00 20.04 C ATOM 228 OE1 GLN A 14 0.158 1.178 12.528 1.00 15.01 O ATOM 229 NE2 GLN A 14 -1.761 0.388 11.730 1.00 44.03 N ATOM 0 H GLN A 14 -0.453 2.819 8.223 1.00 21.23 H new ATOM 0 HA GLN A 14 -0.630 5.081 9.912 1.00 31.32 H new ATOM 0 HB2 GLN A 14 0.926 2.473 10.148 1.00 54.41 H new ATOM 0 HB3 GLN A 14 0.772 3.635 11.451 1.00 54.41 H new ATOM 0 HG2 GLN A 14 -1.622 3.298 11.578 1.00 34.21 H new ATOM 0 HG3 GLN A 14 -1.625 2.342 10.109 1.00 34.21 H new ATOM 0 HE21 GLN A 14 -2.573 0.534 11.131 1.00 44.03 H new ATOM 0 HE22 GLN A 14 -1.668 -0.478 12.260 1.00 44.03 H new ATOM 238 N MET A 15 2.230 4.662 8.365 1.00 14.33 N ATOM 239 CA MET A 15 3.484 5.340 8.024 1.00 71.15 C ATOM 240 C MET A 15 3.189 6.676 7.337 1.00 42.32 C ATOM 241 O MET A 15 3.712 7.725 7.724 1.00 11.25 O ATOM 242 CB MET A 15 4.338 4.474 7.090 1.00 64.13 C ATOM 243 CG MET A 15 4.448 3.022 7.521 1.00 55.54 C ATOM 244 SD MET A 15 5.604 2.079 6.507 1.00 21.02 S ATOM 245 CE MET A 15 5.442 0.443 7.226 1.00 50.53 C ATOM 0 H MET A 15 2.023 3.845 7.791 1.00 14.33 H new ATOM 0 HA MET A 15 4.035 5.513 8.949 1.00 71.15 H new ATOM 0 HB2 MET A 15 3.914 4.513 6.087 1.00 64.13 H new ATOM 0 HB3 MET A 15 5.339 4.901 7.030 1.00 64.13 H new ATOM 0 HG2 MET A 15 4.767 2.980 8.562 1.00 55.54 H new ATOM 0 HG3 MET A 15 3.464 2.557 7.470 1.00 55.54 H new ATOM 0 HE1 MET A 15 6.280 -0.178 6.910 1.00 50.53 H new ATOM 0 HE2 MET A 15 5.438 0.522 8.313 1.00 50.53 H new ATOM 0 HE3 MET A 15 4.509 -0.010 6.892 1.00 50.53 H new ATOM 255 N ASP A 16 2.352 6.618 6.306 1.00 21.23 N ATOM 256 CA ASP A 16 1.934 7.817 5.574 1.00 70.23 C ATOM 257 C ASP A 16 0.609 7.565 4.827 1.00 62.33 C ATOM 258 O ASP A 16 0.500 6.623 4.040 1.00 20.12 O ATOM 259 CB ASP A 16 3.030 8.243 4.588 1.00 53.53 C ATOM 260 CG ASP A 16 2.802 9.637 4.033 1.00 55.33 C ATOM 261 OD1 ASP A 16 2.051 9.784 3.055 1.00 4.12 O ATOM 262 OD2 ASP A 16 3.381 10.599 4.575 1.00 63.51 O ATOM 0 H ASP A 16 1.946 5.751 5.954 1.00 21.23 H new ATOM 0 HA ASP A 16 1.774 8.622 6.292 1.00 70.23 H new ATOM 0 HB2 ASP A 16 3.998 8.208 5.088 1.00 53.53 H new ATOM 0 HB3 ASP A 16 3.071 7.530 3.765 1.00 53.53 H new ATOM 267 N ARG A 17 -0.386 8.417 5.068 1.00 72.30 N ATOM 268 CA ARG A 17 -1.712 8.265 4.452 1.00 71.15 C ATOM 269 C ARG A 17 -1.692 8.600 2.951 1.00 34.12 C ATOM 270 O ARG A 17 -2.616 8.248 2.219 1.00 61.05 O ATOM 271 CB ARG A 17 -2.737 9.143 5.181 1.00 73.51 C ATOM 272 CG ARG A 17 -3.021 8.687 6.610 1.00 11.13 C ATOM 273 CD ARG A 17 -3.639 7.291 6.637 1.00 71.42 C ATOM 274 NE ARG A 17 -3.829 6.790 7.996 1.00 21.30 N ATOM 275 CZ ARG A 17 -4.623 5.804 8.312 1.00 14.23 C ATOM 276 NH1 ARG A 17 -5.370 5.241 7.412 1.00 61.03 N ATOM 277 NH2 ARG A 17 -4.684 5.388 9.533 1.00 11.03 N ATOM 0 H ARG A 17 -0.303 9.224 5.687 1.00 72.30 H new ATOM 0 HA ARG A 17 -2.001 7.218 4.548 1.00 71.15 H new ATOM 0 HB2 ARG A 17 -2.375 10.171 5.201 1.00 73.51 H new ATOM 0 HB3 ARG A 17 -3.669 9.145 4.616 1.00 73.51 H new ATOM 0 HG2 ARG A 17 -2.095 8.688 7.185 1.00 11.13 H new ATOM 0 HG3 ARG A 17 -3.696 9.395 7.092 1.00 11.13 H new ATOM 0 HD2 ARG A 17 -4.600 7.313 6.123 1.00 71.42 H new ATOM 0 HD3 ARG A 17 -2.998 6.603 6.086 1.00 71.42 H new ATOM 0 HE ARG A 17 -3.307 7.241 8.747 1.00 21.30 H new ATOM 0 HH11 ARG A 17 -5.340 5.569 6.447 1.00 61.03 H new ATOM 0 HH12 ARG A 17 -5.987 4.471 7.670 1.00 61.03 H new ATOM 0 HH21 ARG A 17 -4.111 5.830 10.252 1.00 11.03 H new ATOM 0 HH22 ARG A 17 -5.305 4.617 9.779 1.00 11.03 H new ATOM 291 N GLY A 18 -0.630 9.262 2.497 1.00 21.44 N ATOM 292 CA GLY A 18 -0.481 9.572 1.076 1.00 33.21 C ATOM 293 C GLY A 18 -0.190 8.341 0.220 1.00 44.21 C ATOM 294 O GLY A 18 -0.057 8.438 -1.002 1.00 5.14 O ATOM 0 H GLY A 18 0.134 9.592 3.086 1.00 21.44 H new ATOM 0 HA2 GLY A 18 -1.393 10.049 0.717 1.00 33.21 H new ATOM 0 HA3 GLY A 18 0.327 10.293 0.951 1.00 33.21 H new ATOM 298 N THR A 19 -0.076 7.181 0.867 1.00 51.21 N ATOM 299 CA THR A 19 0.103 5.906 0.161 1.00 63.03 C ATOM 300 C THR A 19 -1.238 5.336 -0.324 1.00 33.35 C ATOM 301 O THR A 19 -1.274 4.480 -1.212 1.00 1.53 O ATOM 302 CB THR A 19 0.795 4.850 1.054 1.00 45.54 C ATOM 303 OG1 THR A 19 0.012 4.606 2.231 1.00 14.41 O ATOM 304 CG2 THR A 19 2.193 5.305 1.454 1.00 5.21 C ATOM 0 H THR A 19 -0.104 7.095 1.883 1.00 51.21 H new ATOM 0 HA THR A 19 0.737 6.121 -0.699 1.00 63.03 H new ATOM 0 HB THR A 19 0.881 3.928 0.479 1.00 45.54 H new ATOM 0 HG1 THR A 19 0.164 5.325 2.880 1.00 14.41 H new ATOM 0 HG21 THR A 19 2.658 4.544 2.082 1.00 5.21 H new ATOM 0 HG22 THR A 19 2.797 5.455 0.559 1.00 5.21 H new ATOM 0 HG23 THR A 19 2.126 6.241 2.008 1.00 5.21 H new ATOM 312 N ALA A 20 -2.344 5.826 0.248 1.00 24.23 N ATOM 313 CA ALA A 20 -3.688 5.359 -0.120 1.00 13.40 C ATOM 314 C ALA A 20 -3.957 5.488 -1.638 1.00 63.10 C ATOM 315 O ALA A 20 -4.368 4.514 -2.277 1.00 34.03 O ATOM 316 CB ALA A 20 -4.754 6.099 0.686 1.00 11.44 C ATOM 0 H ALA A 20 -2.336 6.547 0.969 1.00 24.23 H new ATOM 0 HA ALA A 20 -3.739 4.298 0.124 1.00 13.40 H new ATOM 0 HB1 ALA A 20 -5.742 5.739 0.399 1.00 11.44 H new ATOM 0 HB2 ALA A 20 -4.597 5.918 1.749 1.00 11.44 H new ATOM 0 HB3 ALA A 20 -4.685 7.168 0.485 1.00 11.44 H new ATOM 322 N PRO A 21 -3.720 6.677 -2.255 1.00 10.54 N ATOM 323 CA PRO A 21 -3.897 6.851 -3.709 1.00 21.11 C ATOM 324 C PRO A 21 -3.019 5.887 -4.531 1.00 35.53 C ATOM 325 O PRO A 21 -3.359 5.545 -5.666 1.00 24.04 O ATOM 326 CB PRO A 21 -3.493 8.316 -3.964 1.00 60.01 C ATOM 327 CG PRO A 21 -2.710 8.720 -2.760 1.00 33.21 C ATOM 328 CD PRO A 21 -3.282 7.934 -1.612 1.00 52.11 C ATOM 0 HA PRO A 21 -4.919 6.628 -4.017 1.00 21.11 H new ATOM 0 HB2 PRO A 21 -2.896 8.408 -4.871 1.00 60.01 H new ATOM 0 HB3 PRO A 21 -4.370 8.950 -4.094 1.00 60.01 H new ATOM 0 HG2 PRO A 21 -1.650 8.502 -2.892 1.00 33.21 H new ATOM 0 HG3 PRO A 21 -2.795 9.792 -2.580 1.00 33.21 H new ATOM 0 HD2 PRO A 21 -2.538 7.753 -0.837 1.00 52.11 H new ATOM 0 HD3 PRO A 21 -4.114 8.457 -1.140 1.00 52.11 H new ATOM 336 N ILE A 22 -1.899 5.444 -3.948 1.00 52.31 N ATOM 337 CA ILE A 22 -1.011 4.475 -4.605 1.00 41.03 C ATOM 338 C ILE A 22 -1.655 3.081 -4.640 1.00 43.21 C ATOM 339 O ILE A 22 -1.630 2.394 -5.667 1.00 25.02 O ATOM 340 CB ILE A 22 0.364 4.385 -3.895 1.00 32.13 C ATOM 341 CG1 ILE A 22 1.023 5.771 -3.829 1.00 53.02 C ATOM 342 CG2 ILE A 22 1.278 3.379 -4.602 1.00 22.33 C ATOM 343 CD1 ILE A 22 2.364 5.772 -3.127 1.00 32.53 C ATOM 0 H ILE A 22 -1.585 5.740 -3.024 1.00 52.31 H new ATOM 0 HA ILE A 22 -0.853 4.829 -5.624 1.00 41.03 H new ATOM 0 HB ILE A 22 0.203 4.032 -2.876 1.00 32.13 H new ATOM 0 HG12 ILE A 22 1.153 6.151 -4.842 1.00 53.02 H new ATOM 0 HG13 ILE A 22 0.352 6.459 -3.314 1.00 53.02 H new ATOM 0 HG21 ILE A 22 2.237 3.333 -4.086 1.00 22.33 H new ATOM 0 HG22 ILE A 22 0.812 2.394 -4.590 1.00 22.33 H new ATOM 0 HG23 ILE A 22 1.436 3.693 -5.634 1.00 22.33 H new ATOM 0 HD11 ILE A 22 2.769 6.784 -3.118 1.00 32.53 H new ATOM 0 HD12 ILE A 22 2.238 5.423 -2.102 1.00 32.53 H new ATOM 0 HD13 ILE A 22 3.051 5.110 -3.654 1.00 32.53 H new ATOM 355 N PHE A 23 -2.237 2.664 -3.513 1.00 44.33 N ATOM 356 CA PHE A 23 -3.005 1.417 -3.468 1.00 43.12 C ATOM 357 C PHE A 23 -4.158 1.460 -4.486 1.00 51.42 C ATOM 358 O PHE A 23 -4.376 0.509 -5.240 1.00 21.21 O ATOM 359 CB PHE A 23 -3.552 1.160 -2.051 1.00 53.13 C ATOM 360 CG PHE A 23 -2.488 0.825 -1.029 1.00 22.14 C ATOM 361 CD1 PHE A 23 -1.759 -0.353 -1.126 1.00 55.42 C ATOM 362 CD2 PHE A 23 -2.223 1.683 0.031 1.00 44.31 C ATOM 363 CE1 PHE A 23 -0.789 -0.666 -0.192 1.00 71.02 C ATOM 364 CE2 PHE A 23 -1.253 1.372 0.967 1.00 12.24 C ATOM 365 CZ PHE A 23 -0.537 0.198 0.855 1.00 25.52 C ATOM 0 H PHE A 23 -2.192 3.166 -2.626 1.00 44.33 H new ATOM 0 HA PHE A 23 -2.337 0.597 -3.730 1.00 43.12 H new ATOM 0 HB2 PHE A 23 -4.096 2.044 -1.717 1.00 53.13 H new ATOM 0 HB3 PHE A 23 -4.270 0.341 -2.093 1.00 53.13 H new ATOM 0 HD1 PHE A 23 -1.952 -1.034 -1.942 1.00 55.42 H new ATOM 0 HD2 PHE A 23 -2.781 2.603 0.125 1.00 44.31 H new ATOM 0 HE1 PHE A 23 -0.229 -1.585 -0.281 1.00 71.02 H new ATOM 0 HE2 PHE A 23 -1.056 2.048 1.786 1.00 12.24 H new ATOM 0 HZ PHE A 23 0.220 -0.045 1.586 1.00 25.52 H new ATOM 375 N ILE A 24 -4.883 2.582 -4.513 1.00 63.23 N ATOM 376 CA ILE A 24 -5.953 2.794 -5.500 1.00 23.44 C ATOM 377 C ILE A 24 -5.397 2.738 -6.933 1.00 1.43 C ATOM 378 O ILE A 24 -6.006 2.156 -7.831 1.00 11.31 O ATOM 379 CB ILE A 24 -6.652 4.161 -5.287 1.00 63.51 C ATOM 380 CG1 ILE A 24 -7.151 4.288 -3.838 1.00 51.20 C ATOM 381 CG2 ILE A 24 -7.810 4.333 -6.272 1.00 3.13 C ATOM 382 CD1 ILE A 24 -7.780 5.629 -3.516 1.00 53.31 C ATOM 0 H ILE A 24 -4.751 3.358 -3.865 1.00 63.23 H new ATOM 0 HA ILE A 24 -6.680 1.994 -5.359 1.00 23.44 H new ATOM 0 HB ILE A 24 -5.926 4.952 -5.473 1.00 63.51 H new ATOM 0 HG12 ILE A 24 -7.880 3.501 -3.646 1.00 51.20 H new ATOM 0 HG13 ILE A 24 -6.314 4.119 -3.161 1.00 51.20 H new ATOM 0 HG21 ILE A 24 -8.288 5.299 -6.107 1.00 3.13 H new ATOM 0 HG22 ILE A 24 -7.430 4.286 -7.292 1.00 3.13 H new ATOM 0 HG23 ILE A 24 -8.539 3.537 -6.120 1.00 3.13 H new ATOM 0 HD11 ILE A 24 -8.106 5.638 -2.476 1.00 53.31 H new ATOM 0 HD12 ILE A 24 -7.048 6.421 -3.674 1.00 53.31 H new ATOM 0 HD13 ILE A 24 -8.639 5.794 -4.167 1.00 53.31 H new ATOM 394 N ASN A 25 -4.221 3.338 -7.119 1.00 55.10 N ATOM 395 CA ASN A 25 -3.537 3.366 -8.421 1.00 32.52 C ATOM 396 C ASN A 25 -3.291 1.950 -8.974 1.00 21.11 C ATOM 397 O ASN A 25 -3.259 1.740 -10.188 1.00 35.25 O ATOM 398 CB ASN A 25 -2.203 4.114 -8.274 1.00 50.15 C ATOM 399 CG ASN A 25 -1.428 4.236 -9.576 1.00 1.24 C ATOM 400 OD1 ASN A 25 -2.002 4.300 -10.657 1.00 72.34 O ATOM 401 ND2 ASN A 25 -0.117 4.274 -9.479 1.00 14.04 N ATOM 0 H ASN A 25 -3.713 3.818 -6.376 1.00 55.10 H new ATOM 0 HA ASN A 25 -4.181 3.883 -9.132 1.00 32.52 H new ATOM 0 HB2 ASN A 25 -2.397 5.112 -7.881 1.00 50.15 H new ATOM 0 HB3 ASN A 25 -1.585 3.597 -7.540 1.00 50.15 H new ATOM 0 HD21 ASN A 25 0.454 4.359 -10.320 1.00 14.04 H new ATOM 0 HD22 ASN A 25 0.328 4.218 -8.563 1.00 14.04 H new ATOM 408 N ASN A 26 -3.118 0.980 -8.076 1.00 2.34 N ATOM 409 CA ASN A 26 -2.875 -0.414 -8.475 1.00 61.45 C ATOM 410 C ASN A 26 -4.160 -1.263 -8.468 1.00 2.24 C ATOM 411 O ASN A 26 -4.112 -2.458 -8.755 1.00 51.32 O ATOM 412 CB ASN A 26 -1.804 -1.046 -7.573 1.00 74.20 C ATOM 413 CG ASN A 26 -0.402 -0.655 -8.003 1.00 13.22 C ATOM 414 OD1 ASN A 26 0.234 -1.357 -8.778 1.00 71.24 O ATOM 415 ND2 ASN A 26 0.087 0.471 -7.521 1.00 32.02 N ATOM 0 H ASN A 26 -3.141 1.130 -7.067 1.00 2.34 H new ATOM 0 HA ASN A 26 -2.515 -0.397 -9.504 1.00 61.45 H new ATOM 0 HB2 ASN A 26 -1.968 -0.735 -6.541 1.00 74.20 H new ATOM 0 HB3 ASN A 26 -1.902 -2.131 -7.598 1.00 74.20 H new ATOM 0 HD21 ASN A 26 1.021 0.779 -7.793 1.00 32.02 H new ATOM 0 HD22 ASN A 26 -0.468 1.034 -6.877 1.00 32.02 H new ATOM 422 N GLY A 27 -5.304 -0.652 -8.144 1.00 15.05 N ATOM 423 CA GLY A 27 -6.583 -1.367 -8.239 1.00 14.15 C ATOM 424 C GLY A 27 -7.301 -1.595 -6.905 1.00 22.45 C ATOM 425 O GLY A 27 -8.410 -2.138 -6.890 1.00 0.34 O ATOM 0 H GLY A 27 -5.373 0.313 -7.821 1.00 15.05 H new ATOM 0 HA2 GLY A 27 -7.246 -0.808 -8.900 1.00 14.15 H new ATOM 0 HA3 GLY A 27 -6.407 -2.335 -8.709 1.00 14.15 H new ATOM 429 N MET A 28 -6.696 -1.193 -5.785 1.00 25.33 N ATOM 430 CA MET A 28 -7.315 -1.401 -4.465 1.00 11.21 C ATOM 431 C MET A 28 -8.565 -0.526 -4.262 1.00 21.33 C ATOM 432 O MET A 28 -8.603 0.642 -4.656 1.00 12.22 O ATOM 433 CB MET A 28 -6.316 -1.123 -3.341 1.00 45.42 C ATOM 434 CG MET A 28 -5.115 -2.060 -3.338 1.00 15.43 C ATOM 435 SD MET A 28 -5.579 -3.782 -3.071 1.00 1.31 S ATOM 436 CE MET A 28 -3.966 -4.550 -2.945 1.00 21.24 C ATOM 0 H MET A 28 -5.789 -0.727 -5.760 1.00 25.33 H new ATOM 0 HA MET A 28 -7.622 -2.446 -4.430 1.00 11.21 H new ATOM 0 HB2 MET A 28 -5.963 -0.095 -3.428 1.00 45.42 H new ATOM 0 HB3 MET A 28 -6.830 -1.204 -2.383 1.00 45.42 H new ATOM 0 HG2 MET A 28 -4.588 -1.973 -4.288 1.00 15.43 H new ATOM 0 HG3 MET A 28 -4.419 -1.750 -2.558 1.00 15.43 H new ATOM 0 HE1 MET A 28 -4.066 -5.629 -3.064 1.00 21.24 H new ATOM 0 HE2 MET A 28 -3.314 -4.158 -3.726 1.00 21.24 H new ATOM 0 HE3 MET A 28 -3.534 -4.331 -1.968 1.00 21.24 H new ATOM 572 N GLU A 39 -5.394 -6.968 6.440 1.00 1.41 N ATOM 573 CA GLU A 39 -4.546 -7.976 5.785 1.00 64.24 C ATOM 574 C GLU A 39 -3.329 -7.352 5.076 1.00 55.44 C ATOM 575 O GLU A 39 -3.241 -6.130 4.900 1.00 0.25 O ATOM 576 CB GLU A 39 -5.381 -8.810 4.802 1.00 14.02 C ATOM 577 CG GLU A 39 -6.591 -9.468 5.461 1.00 21.31 C ATOM 578 CD GLU A 39 -7.335 -10.430 4.549 1.00 72.52 C ATOM 579 OE1 GLU A 39 -7.999 -9.969 3.600 1.00 20.34 O ATOM 580 OE2 GLU A 39 -7.277 -11.657 4.796 1.00 40.21 O ATOM 0 HA GLU A 39 -4.153 -8.628 6.565 1.00 64.24 H new ATOM 0 HB2 GLU A 39 -5.720 -8.170 3.987 1.00 14.02 H new ATOM 0 HB3 GLU A 39 -4.750 -9.581 4.360 1.00 14.02 H new ATOM 0 HG2 GLU A 39 -6.262 -10.005 6.350 1.00 21.31 H new ATOM 0 HG3 GLU A 39 -7.279 -8.691 5.794 1.00 21.31 H new ATOM 587 N SER A 40 -2.384 -8.206 4.679 1.00 44.34 N ATOM 588 CA SER A 40 -1.123 -7.755 4.068 1.00 54.23 C ATOM 589 C SER A 40 -1.312 -7.304 2.614 1.00 31.22 C ATOM 590 O SER A 40 -2.291 -7.671 1.956 1.00 50.13 O ATOM 591 CB SER A 40 -0.073 -8.874 4.115 1.00 35.10 C ATOM 592 OG SER A 40 -0.454 -9.976 3.304 1.00 14.13 O ATOM 0 H SER A 40 -2.465 -9.219 4.768 1.00 44.34 H new ATOM 0 HA SER A 40 -0.781 -6.898 4.648 1.00 54.23 H new ATOM 0 HB2 SER A 40 0.889 -8.487 3.778 1.00 35.10 H new ATOM 0 HB3 SER A 40 0.061 -9.207 5.144 1.00 35.10 H new ATOM 0 HG SER A 40 0.235 -10.672 3.353 1.00 14.13 H new ATOM 598 N ILE A 41 -0.359 -6.514 2.116 1.00 62.00 N ATOM 599 CA ILE A 41 -0.388 -6.037 0.730 1.00 55.52 C ATOM 600 C ILE A 41 -0.501 -7.195 -0.272 1.00 64.14 C ATOM 601 O ILE A 41 -1.392 -7.206 -1.125 1.00 0.20 O ATOM 602 CB ILE A 41 0.889 -5.223 0.427 1.00 1.13 C ATOM 603 CG1 ILE A 41 0.969 -4.007 1.364 1.00 25.12 C ATOM 604 CG2 ILE A 41 0.930 -4.789 -1.041 1.00 1.00 C ATOM 605 CD1 ILE A 41 2.382 -3.560 1.645 1.00 50.11 C ATOM 0 H ILE A 41 0.445 -6.190 2.653 1.00 62.00 H new ATOM 0 HA ILE A 41 -1.270 -5.407 0.620 1.00 55.52 H new ATOM 0 HB ILE A 41 1.757 -5.858 0.604 1.00 1.13 H new ATOM 0 HG12 ILE A 41 0.415 -3.179 0.921 1.00 25.12 H new ATOM 0 HG13 ILE A 41 0.479 -4.251 2.306 1.00 25.12 H new ATOM 0 HG21 ILE A 41 1.840 -4.218 -1.226 1.00 1.00 H new ATOM 0 HG22 ILE A 41 0.919 -5.671 -1.682 1.00 1.00 H new ATOM 0 HG23 ILE A 41 0.061 -4.169 -1.262 1.00 1.00 H new ATOM 0 HD11 ILE A 41 2.365 -2.698 2.312 1.00 50.11 H new ATOM 0 HD12 ILE A 41 2.934 -4.373 2.116 1.00 50.11 H new ATOM 0 HD13 ILE A 41 2.869 -3.285 0.710 1.00 50.11 H new ATOM 617 N GLU A 42 0.395 -8.178 -0.152 1.00 22.35 N ATOM 618 CA GLU A 42 0.425 -9.314 -1.083 1.00 0.13 C ATOM 619 C GLU A 42 -0.866 -10.143 -1.016 1.00 64.22 C ATOM 620 O GLU A 42 -1.387 -10.572 -2.048 1.00 53.51 O ATOM 621 CB GLU A 42 1.642 -10.211 -0.811 1.00 32.33 C ATOM 622 CG GLU A 42 1.679 -10.820 0.585 1.00 20.51 C ATOM 623 CD GLU A 42 2.867 -11.746 0.781 1.00 40.12 C ATOM 624 OE1 GLU A 42 2.910 -12.804 0.120 1.00 1.50 O ATOM 625 OE2 GLU A 42 3.764 -11.427 1.589 1.00 3.04 O ATOM 0 H GLU A 42 1.108 -8.212 0.577 1.00 22.35 H new ATOM 0 HA GLU A 42 0.506 -8.901 -2.089 1.00 0.13 H new ATOM 0 HB2 GLU A 42 1.655 -11.016 -1.545 1.00 32.33 H new ATOM 0 HB3 GLU A 42 2.549 -9.626 -0.963 1.00 32.33 H new ATOM 0 HG2 GLU A 42 1.718 -10.022 1.326 1.00 20.51 H new ATOM 0 HG3 GLU A 42 0.757 -11.374 0.761 1.00 20.51 H new ATOM 632 N ASP A 43 -1.389 -10.352 0.192 1.00 12.01 N ATOM 633 CA ASP A 43 -2.609 -11.141 0.374 1.00 54.44 C ATOM 634 C ASP A 43 -3.797 -10.468 -0.336 1.00 42.41 C ATOM 635 O ASP A 43 -4.504 -11.098 -1.128 1.00 23.04 O ATOM 636 CB ASP A 43 -2.906 -11.312 1.869 1.00 34.11 C ATOM 637 CG ASP A 43 -3.814 -12.498 2.151 1.00 3.20 C ATOM 638 OD1 ASP A 43 -5.005 -12.447 1.800 1.00 2.22 O ATOM 639 OD2 ASP A 43 -3.333 -13.499 2.724 1.00 52.11 O ATOM 0 H ASP A 43 -0.989 -9.988 1.057 1.00 12.01 H new ATOM 0 HA ASP A 43 -2.458 -12.125 -0.069 1.00 54.44 H new ATOM 0 HB2 ASP A 43 -1.968 -11.440 2.410 1.00 34.11 H new ATOM 0 HB3 ASP A 43 -3.372 -10.403 2.250 1.00 34.11 H new ATOM 644 N ALA A 44 -3.990 -9.179 -0.058 1.00 52.34 N ATOM 645 CA ALA A 44 -5.048 -8.388 -0.700 1.00 1.12 C ATOM 646 C ALA A 44 -4.867 -8.332 -2.227 1.00 44.01 C ATOM 647 O ALA A 44 -5.836 -8.442 -2.985 1.00 1.23 O ATOM 648 CB ALA A 44 -5.080 -6.979 -0.113 1.00 10.21 C ATOM 0 H ALA A 44 -3.426 -8.655 0.611 1.00 52.34 H new ATOM 0 HA ALA A 44 -6.001 -8.879 -0.501 1.00 1.12 H new ATOM 0 HB1 ALA A 44 -5.868 -6.401 -0.596 1.00 10.21 H new ATOM 0 HB2 ALA A 44 -5.276 -7.035 0.958 1.00 10.21 H new ATOM 0 HB3 ALA A 44 -4.119 -6.493 -0.281 1.00 10.21 H new ATOM 654 N CYS A 45 -3.619 -8.172 -2.675 1.00 12.04 N ATOM 655 CA CYS A 45 -3.303 -8.167 -4.111 1.00 3.43 C ATOM 656 C CYS A 45 -3.739 -9.475 -4.782 1.00 14.40 C ATOM 657 O CYS A 45 -4.354 -9.458 -5.842 1.00 14.14 O ATOM 658 CB CYS A 45 -1.802 -7.945 -4.337 1.00 4.41 C ATOM 659 SG CYS A 45 -1.217 -6.289 -3.890 1.00 72.31 S ATOM 0 H CYS A 45 -2.810 -8.044 -2.067 1.00 12.04 H new ATOM 0 HA CYS A 45 -3.857 -7.344 -4.564 1.00 3.43 H new ATOM 0 HB2 CYS A 45 -1.246 -8.682 -3.758 1.00 4.41 H new ATOM 0 HB3 CYS A 45 -1.574 -8.127 -5.387 1.00 4.41 H new ATOM 0 HG CYS A 45 -1.124 -6.196 -2.597 1.00 72.31 H new ATOM 665 N ALA A 46 -3.428 -10.606 -4.149 1.00 3.41 N ATOM 666 CA ALA A 46 -3.807 -11.922 -4.681 1.00 31.43 C ATOM 667 C ALA A 46 -5.331 -12.052 -4.841 1.00 74.54 C ATOM 668 O ALA A 46 -5.814 -12.677 -5.786 1.00 50.21 O ATOM 669 CB ALA A 46 -3.267 -13.032 -3.783 1.00 22.22 C ATOM 0 H ALA A 46 -2.915 -10.641 -3.268 1.00 3.41 H new ATOM 0 HA ALA A 46 -3.363 -12.020 -5.672 1.00 31.43 H new ATOM 0 HB1 ALA A 46 -3.555 -14.001 -4.189 1.00 22.22 H new ATOM 0 HB2 ALA A 46 -2.180 -12.967 -3.737 1.00 22.22 H new ATOM 0 HB3 ALA A 46 -3.680 -12.922 -2.780 1.00 22.22 H new ATOM 675 N VAL A 47 -6.084 -11.453 -3.918 1.00 22.12 N ATOM 676 CA VAL A 47 -7.553 -11.473 -3.978 1.00 51.31 C ATOM 677 C VAL A 47 -8.076 -10.690 -5.199 1.00 3.22 C ATOM 678 O VAL A 47 -8.988 -11.136 -5.902 1.00 63.15 O ATOM 679 CB VAL A 47 -8.173 -10.880 -2.685 1.00 22.25 C ATOM 680 CG1 VAL A 47 -9.702 -10.903 -2.744 1.00 33.20 C ATOM 681 CG2 VAL A 47 -7.665 -11.627 -1.454 1.00 33.25 C ATOM 0 H VAL A 47 -5.704 -10.947 -3.118 1.00 22.12 H new ATOM 0 HA VAL A 47 -7.854 -12.516 -4.073 1.00 51.31 H new ATOM 0 HB VAL A 47 -7.860 -9.839 -2.608 1.00 22.25 H new ATOM 0 HG11 VAL A 47 -10.108 -10.481 -1.824 1.00 33.20 H new ATOM 0 HG12 VAL A 47 -10.042 -10.313 -3.595 1.00 33.20 H new ATOM 0 HG13 VAL A 47 -10.046 -11.931 -2.855 1.00 33.20 H new ATOM 0 HG21 VAL A 47 -8.111 -11.197 -0.557 1.00 33.25 H new ATOM 0 HG22 VAL A 47 -7.941 -12.679 -1.527 1.00 33.25 H new ATOM 0 HG23 VAL A 47 -6.580 -11.539 -1.397 1.00 33.25 H new ATOM 691 N HIS A 48 -7.485 -9.523 -5.446 1.00 5.45 N ATOM 692 CA HIS A 48 -7.883 -8.662 -6.570 1.00 51.33 C ATOM 693 C HIS A 48 -7.142 -9.050 -7.868 1.00 0.43 C ATOM 694 O HIS A 48 -7.527 -8.635 -8.959 1.00 62.54 O ATOM 695 CB HIS A 48 -7.592 -7.195 -6.217 1.00 21.11 C ATOM 696 CG HIS A 48 -8.158 -6.191 -7.183 1.00 23.42 C ATOM 697 ND1 HIS A 48 -7.671 -6.000 -8.461 1.00 0.42 N ATOM 698 CD2 HIS A 48 -9.168 -5.299 -7.039 1.00 21.13 C ATOM 699 CE1 HIS A 48 -8.349 -5.037 -9.053 1.00 44.52 C ATOM 700 NE2 HIS A 48 -9.260 -4.597 -8.214 1.00 75.03 N ATOM 0 H HIS A 48 -6.724 -9.146 -4.882 1.00 5.45 H new ATOM 0 HA HIS A 48 -8.951 -8.796 -6.744 1.00 51.33 H new ATOM 0 HB2 HIS A 48 -7.992 -6.989 -5.224 1.00 21.11 H new ATOM 0 HB3 HIS A 48 -6.512 -7.056 -6.161 1.00 21.11 H new ATOM 0 HD1 HIS A 48 -6.904 -6.524 -8.882 1.00 0.42 H new ATOM 0 HD2 HIS A 48 -9.785 -5.166 -6.163 1.00 21.13 H new ATOM 0 HE1 HIS A 48 -8.184 -4.672 -10.056 1.00 44.52 H new ATOM 709 N GLY A 49 -6.081 -9.843 -7.731 1.00 43.52 N ATOM 710 CA GLY A 49 -5.266 -10.245 -8.878 1.00 41.32 C ATOM 711 C GLY A 49 -4.290 -9.157 -9.333 1.00 71.21 C ATOM 712 O GLY A 49 -4.060 -8.975 -10.531 1.00 51.15 O ATOM 0 H GLY A 49 -5.765 -10.220 -6.838 1.00 43.52 H new ATOM 0 HA2 GLY A 49 -4.705 -11.143 -8.620 1.00 41.32 H new ATOM 0 HA3 GLY A 49 -5.922 -10.506 -9.708 1.00 41.32 H new ATOM 716 N ILE A 50 -3.708 -8.447 -8.366 1.00 25.14 N ATOM 717 CA ILE A 50 -2.768 -7.348 -8.636 1.00 13.55 C ATOM 718 C ILE A 50 -1.308 -7.820 -8.518 1.00 72.13 C ATOM 719 O ILE A 50 -1.010 -8.768 -7.790 1.00 14.41 O ATOM 720 CB ILE A 50 -2.980 -6.177 -7.633 1.00 14.02 C ATOM 721 CG1 ILE A 50 -4.467 -5.801 -7.549 1.00 71.04 C ATOM 722 CG2 ILE A 50 -2.135 -4.960 -8.026 1.00 13.15 C ATOM 723 CD1 ILE A 50 -4.769 -4.669 -6.587 1.00 4.40 C ATOM 0 H ILE A 50 -3.872 -8.614 -7.373 1.00 25.14 H new ATOM 0 HA ILE A 50 -2.963 -7.009 -9.653 1.00 13.55 H new ATOM 0 HB ILE A 50 -2.653 -6.510 -6.648 1.00 14.02 H new ATOM 0 HG12 ILE A 50 -4.816 -5.521 -8.543 1.00 71.04 H new ATOM 0 HG13 ILE A 50 -5.036 -6.680 -7.248 1.00 71.04 H new ATOM 0 HG21 ILE A 50 -2.301 -4.155 -7.310 1.00 13.15 H new ATOM 0 HG22 ILE A 50 -1.080 -5.234 -8.026 1.00 13.15 H new ATOM 0 HG23 ILE A 50 -2.422 -4.624 -9.022 1.00 13.15 H new ATOM 0 HD11 ILE A 50 -5.840 -4.467 -6.588 1.00 4.40 H new ATOM 0 HD12 ILE A 50 -4.454 -4.951 -5.582 1.00 4.40 H new ATOM 0 HD13 ILE A 50 -4.230 -3.774 -6.898 1.00 4.40 H new ATOM 735 N ASP A 51 -0.399 -7.153 -9.231 1.00 11.34 N ATOM 736 CA ASP A 51 1.034 -7.420 -9.084 1.00 75.25 C ATOM 737 C ASP A 51 1.573 -6.712 -7.827 1.00 65.51 C ATOM 738 O ASP A 51 1.793 -5.495 -7.826 1.00 64.30 O ATOM 739 CB ASP A 51 1.794 -6.950 -10.331 1.00 63.31 C ATOM 740 CG ASP A 51 3.210 -7.498 -10.393 1.00 50.02 C ATOM 741 OD1 ASP A 51 4.055 -7.093 -9.566 1.00 61.21 O ATOM 742 OD2 ASP A 51 3.486 -8.345 -11.267 1.00 70.20 O ATOM 0 H ASP A 51 -0.627 -6.428 -9.912 1.00 11.34 H new ATOM 0 HA ASP A 51 1.184 -8.494 -8.974 1.00 75.25 H new ATOM 0 HB2 ASP A 51 1.249 -7.260 -11.223 1.00 63.31 H new ATOM 0 HB3 ASP A 51 1.829 -5.861 -10.342 1.00 63.31 H new ATOM 747 N ALA A 52 1.763 -7.476 -6.754 1.00 51.15 N ATOM 748 CA ALA A 52 2.205 -6.914 -5.471 1.00 14.13 C ATOM 749 C ALA A 52 3.640 -6.375 -5.531 1.00 55.21 C ATOM 750 O ALA A 52 3.958 -5.380 -4.881 1.00 24.01 O ATOM 751 CB ALA A 52 2.075 -7.957 -4.364 1.00 0.41 C ATOM 0 H ALA A 52 1.619 -8.486 -6.743 1.00 51.15 H new ATOM 0 HA ALA A 52 1.555 -6.068 -5.249 1.00 14.13 H new ATOM 0 HB1 ALA A 52 2.406 -7.527 -3.419 1.00 0.41 H new ATOM 0 HB2 ALA A 52 1.034 -8.267 -4.277 1.00 0.41 H new ATOM 0 HB3 ALA A 52 2.692 -8.822 -4.605 1.00 0.41 H new ATOM 757 N ASP A 53 4.502 -7.028 -6.307 1.00 24.34 N ATOM 758 CA ASP A 53 5.896 -6.591 -6.442 1.00 72.22 C ATOM 759 C ASP A 53 5.974 -5.136 -6.933 1.00 71.45 C ATOM 760 O ASP A 53 6.721 -4.323 -6.384 1.00 54.32 O ATOM 761 CB ASP A 53 6.645 -7.529 -7.396 1.00 10.12 C ATOM 762 CG ASP A 53 8.098 -7.134 -7.593 1.00 13.33 C ATOM 763 OD1 ASP A 53 8.910 -7.341 -6.663 1.00 71.14 O ATOM 764 OD2 ASP A 53 8.435 -6.610 -8.674 1.00 33.44 O ATOM 0 H ASP A 53 4.265 -7.858 -6.851 1.00 24.34 H new ATOM 0 HA ASP A 53 6.370 -6.633 -5.462 1.00 72.22 H new ATOM 0 HB2 ASP A 53 6.600 -8.546 -7.007 1.00 10.12 H new ATOM 0 HB3 ASP A 53 6.141 -7.534 -8.362 1.00 10.12 H new ATOM 769 N LYS A 54 5.176 -4.810 -7.949 1.00 12.31 N ATOM 770 CA LYS A 54 5.121 -3.444 -8.482 1.00 73.20 C ATOM 771 C LYS A 54 4.535 -2.467 -7.451 1.00 4.21 C ATOM 772 O LYS A 54 5.091 -1.392 -7.217 1.00 73.15 O ATOM 773 CB LYS A 54 4.281 -3.400 -9.763 1.00 63.41 C ATOM 774 CG LYS A 54 4.905 -4.135 -10.947 1.00 22.25 C ATOM 775 CD LYS A 54 3.987 -4.112 -12.168 1.00 22.15 C ATOM 776 CE LYS A 54 3.638 -2.688 -12.594 1.00 1.01 C ATOM 777 NZ LYS A 54 2.673 -2.668 -13.726 1.00 72.45 N ATOM 0 H LYS A 54 4.558 -5.470 -8.421 1.00 12.31 H new ATOM 0 HA LYS A 54 6.143 -3.139 -8.709 1.00 73.20 H new ATOM 0 HB2 LYS A 54 3.302 -3.832 -9.557 1.00 63.41 H new ATOM 0 HB3 LYS A 54 4.118 -2.359 -10.041 1.00 63.41 H new ATOM 0 HG2 LYS A 54 5.860 -3.674 -11.200 1.00 22.25 H new ATOM 0 HG3 LYS A 54 5.113 -5.168 -10.667 1.00 22.25 H new ATOM 0 HD2 LYS A 54 4.472 -4.630 -12.996 1.00 22.15 H new ATOM 0 HD3 LYS A 54 3.071 -4.658 -11.943 1.00 22.15 H new ATOM 0 HE2 LYS A 54 3.214 -2.149 -11.746 1.00 1.01 H new ATOM 0 HE3 LYS A 54 4.548 -2.162 -12.883 1.00 1.01 H new ATOM 0 HZ1 LYS A 54 2.462 -1.683 -13.985 1.00 72.45 H new ATOM 0 HZ2 LYS A 54 3.087 -3.160 -14.544 1.00 72.45 H new ATOM 0 HZ3 LYS A 54 1.795 -3.147 -13.442 1.00 72.45 H new ATOM 791 N LEU A 55 3.417 -2.859 -6.835 1.00 34.31 N ATOM 792 CA LEU A 55 2.741 -2.019 -5.836 1.00 22.33 C ATOM 793 C LEU A 55 3.682 -1.667 -4.674 1.00 75.13 C ATOM 794 O LEU A 55 3.833 -0.499 -4.312 1.00 51.33 O ATOM 795 CB LEU A 55 1.482 -2.731 -5.309 1.00 21.15 C ATOM 796 CG LEU A 55 0.768 -2.049 -4.123 1.00 35.23 C ATOM 797 CD1 LEU A 55 0.427 -0.593 -4.444 1.00 13.43 C ATOM 798 CD2 LEU A 55 -0.490 -2.828 -3.735 1.00 25.41 C ATOM 0 H LEU A 55 2.958 -3.753 -7.009 1.00 34.31 H new ATOM 0 HA LEU A 55 2.447 -1.088 -6.321 1.00 22.33 H new ATOM 0 HB2 LEU A 55 0.771 -2.826 -6.130 1.00 21.15 H new ATOM 0 HB3 LEU A 55 1.759 -3.742 -5.009 1.00 21.15 H new ATOM 0 HG LEU A 55 1.451 -2.050 -3.273 1.00 35.23 H new ATOM 0 HD11 LEU A 55 -0.075 -0.140 -3.589 1.00 13.43 H new ATOM 0 HD12 LEU A 55 1.343 -0.044 -4.660 1.00 13.43 H new ATOM 0 HD13 LEU A 55 -0.231 -0.556 -5.312 1.00 13.43 H new ATOM 0 HD21 LEU A 55 -0.981 -2.333 -2.897 1.00 25.41 H new ATOM 0 HD22 LEU A 55 -1.172 -2.865 -4.585 1.00 25.41 H new ATOM 0 HD23 LEU A 55 -0.215 -3.843 -3.446 1.00 25.41 H new ATOM 810 N VAL A 56 4.322 -2.681 -4.101 1.00 50.22 N ATOM 811 CA VAL A 56 5.260 -2.479 -2.995 1.00 31.23 C ATOM 812 C VAL A 56 6.439 -1.586 -3.409 1.00 50.45 C ATOM 813 O VAL A 56 6.884 -0.735 -2.639 1.00 44.23 O ATOM 814 CB VAL A 56 5.788 -3.830 -2.456 1.00 71.11 C ATOM 815 CG1 VAL A 56 6.816 -3.622 -1.344 1.00 32.25 C ATOM 816 CG2 VAL A 56 4.625 -4.686 -1.963 1.00 25.21 C ATOM 0 H VAL A 56 4.210 -3.655 -4.383 1.00 50.22 H new ATOM 0 HA VAL A 56 4.710 -1.975 -2.200 1.00 31.23 H new ATOM 0 HB VAL A 56 6.289 -4.351 -3.272 1.00 71.11 H new ATOM 0 HG11 VAL A 56 7.167 -4.590 -0.987 1.00 32.25 H new ATOM 0 HG12 VAL A 56 7.660 -3.050 -1.731 1.00 32.25 H new ATOM 0 HG13 VAL A 56 6.355 -3.077 -0.520 1.00 32.25 H new ATOM 0 HG21 VAL A 56 5.006 -5.635 -1.585 1.00 25.21 H new ATOM 0 HG22 VAL A 56 4.101 -4.162 -1.164 1.00 25.21 H new ATOM 0 HG23 VAL A 56 3.936 -4.874 -2.787 1.00 25.21 H new ATOM 826 N LYS A 57 6.937 -1.775 -4.631 1.00 54.20 N ATOM 827 CA LYS A 57 8.013 -0.929 -5.158 1.00 51.13 C ATOM 828 C LYS A 57 7.562 0.531 -5.297 1.00 54.04 C ATOM 829 O LYS A 57 8.310 1.444 -4.961 1.00 50.13 O ATOM 830 CB LYS A 57 8.517 -1.474 -6.501 1.00 63.51 C ATOM 831 CG LYS A 57 9.374 -2.728 -6.353 1.00 44.41 C ATOM 832 CD LYS A 57 9.729 -3.340 -7.701 1.00 25.03 C ATOM 833 CE LYS A 57 10.680 -4.520 -7.545 1.00 23.51 C ATOM 834 NZ LYS A 57 10.914 -5.218 -8.833 1.00 64.22 N ATOM 0 H LYS A 57 6.617 -2.501 -5.272 1.00 54.20 H new ATOM 0 HA LYS A 57 8.836 -0.952 -4.444 1.00 51.13 H new ATOM 0 HB2 LYS A 57 7.662 -1.698 -7.139 1.00 63.51 H new ATOM 0 HB3 LYS A 57 9.098 -0.701 -7.005 1.00 63.51 H new ATOM 0 HG2 LYS A 57 10.289 -2.480 -5.815 1.00 44.41 H new ATOM 0 HG3 LYS A 57 8.840 -3.463 -5.751 1.00 44.41 H new ATOM 0 HD2 LYS A 57 8.819 -3.668 -8.204 1.00 25.03 H new ATOM 0 HD3 LYS A 57 10.188 -2.583 -8.336 1.00 25.03 H new ATOM 0 HE2 LYS A 57 11.631 -4.169 -7.145 1.00 23.51 H new ATOM 0 HE3 LYS A 57 10.269 -5.223 -6.821 1.00 23.51 H new ATOM 0 HZ1 LYS A 57 11.791 -5.774 -8.772 1.00 64.22 H new ATOM 0 HZ2 LYS A 57 10.115 -5.852 -9.034 1.00 64.22 H new ATOM 0 HZ3 LYS A 57 11.001 -4.517 -9.597 1.00 64.22 H new ATOM 848 N GLU A 58 6.336 0.751 -5.777 1.00 42.43 N ATOM 849 CA GLU A 58 5.777 2.108 -5.842 1.00 51.44 C ATOM 850 C GLU A 58 5.658 2.724 -4.438 1.00 42.24 C ATOM 851 O GLU A 58 5.951 3.905 -4.242 1.00 62.14 O ATOM 852 CB GLU A 58 4.409 2.114 -6.548 1.00 24.02 C ATOM 853 CG GLU A 58 4.491 1.818 -8.045 1.00 13.34 C ATOM 854 CD GLU A 58 3.161 2.005 -8.764 1.00 24.01 C ATOM 855 OE1 GLU A 58 2.744 3.166 -8.957 1.00 34.32 O ATOM 856 OE2 GLU A 58 2.541 0.998 -9.161 1.00 11.44 O ATOM 0 H GLU A 58 5.716 0.019 -6.123 1.00 42.43 H new ATOM 0 HA GLU A 58 6.465 2.718 -6.428 1.00 51.44 H new ATOM 0 HB2 GLU A 58 3.762 1.375 -6.075 1.00 24.02 H new ATOM 0 HB3 GLU A 58 3.940 3.087 -6.404 1.00 24.02 H new ATOM 0 HG2 GLU A 58 5.237 2.471 -8.498 1.00 13.34 H new ATOM 0 HG3 GLU A 58 4.834 0.793 -8.189 1.00 13.34 H new ATOM 863 N LEU A 59 5.239 1.914 -3.463 1.00 55.03 N ATOM 864 CA LEU A 59 5.195 2.342 -2.062 1.00 1.40 C ATOM 865 C LEU A 59 6.595 2.750 -1.566 1.00 30.30 C ATOM 866 O LEU A 59 6.778 3.846 -1.034 1.00 5.25 O ATOM 867 CB LEU A 59 4.629 1.217 -1.185 1.00 53.41 C ATOM 868 CG LEU A 59 3.182 0.800 -1.500 1.00 33.42 C ATOM 869 CD1 LEU A 59 2.794 -0.443 -0.706 1.00 41.11 C ATOM 870 CD2 LEU A 59 2.216 1.948 -1.213 1.00 1.15 C ATOM 0 H LEU A 59 4.925 0.956 -3.618 1.00 55.03 H new ATOM 0 HA LEU A 59 4.542 3.212 -1.991 1.00 1.40 H new ATOM 0 HB2 LEU A 59 5.271 0.342 -1.286 1.00 53.41 H new ATOM 0 HB3 LEU A 59 4.680 1.531 -0.143 1.00 53.41 H new ATOM 0 HG LEU A 59 3.120 0.559 -2.561 1.00 33.42 H new ATOM 0 HD11 LEU A 59 1.767 -0.721 -0.944 1.00 41.11 H new ATOM 0 HD12 LEU A 59 3.462 -1.264 -0.967 1.00 41.11 H new ATOM 0 HD13 LEU A 59 2.876 -0.234 0.361 1.00 41.11 H new ATOM 0 HD21 LEU A 59 1.198 1.633 -1.442 1.00 1.15 H new ATOM 0 HD22 LEU A 59 2.282 2.225 -0.161 1.00 1.15 H new ATOM 0 HD23 LEU A 59 2.478 2.807 -1.831 1.00 1.15 H new ATOM 882 N ASN A 60 7.577 1.867 -1.755 1.00 44.01 N ATOM 883 CA ASN A 60 8.968 2.162 -1.383 1.00 41.41 C ATOM 884 C ASN A 60 9.461 3.458 -2.033 1.00 43.42 C ATOM 885 O ASN A 60 9.865 4.388 -1.338 1.00 0.01 O ATOM 886 CB ASN A 60 9.906 1.010 -1.770 1.00 14.55 C ATOM 887 CG ASN A 60 9.861 -0.133 -0.777 1.00 40.12 C ATOM 888 OD1 ASN A 60 9.065 -1.141 -1.055 1.00 40.41 O flip ATOM 889 ND2 ASN A 60 10.552 -0.108 0.233 1.00 41.34 N flip ATOM 0 H ASN A 60 7.439 0.942 -2.163 1.00 44.01 H new ATOM 0 HA ASN A 60 8.984 2.284 -0.300 1.00 41.41 H new ATOM 0 HB2 ASN A 60 9.633 0.640 -2.758 1.00 14.55 H new ATOM 0 HB3 ASN A 60 10.927 1.385 -1.841 1.00 14.55 H new ATOM 0 HD21 ASN A 60 11.158 0.691 0.416 1.00 41.34 H new ATOM 0 HD22 ASN A 60 10.521 -0.887 0.891 1.00 41.34 H new ATOM 896 N GLU A 61 9.415 3.512 -3.365 1.00 31.35 N ATOM 897 CA GLU A 61 9.868 4.689 -4.113 1.00 34.51 C ATOM 898 C GLU A 61 9.174 5.971 -3.628 1.00 72.31 C ATOM 899 O GLU A 61 9.801 7.024 -3.542 1.00 23.42 O ATOM 900 CB GLU A 61 9.649 4.484 -5.619 1.00 12.05 C ATOM 901 CG GLU A 61 10.519 3.373 -6.211 1.00 42.02 C ATOM 902 CD GLU A 61 10.334 3.200 -7.714 1.00 33.21 C ATOM 903 OE1 GLU A 61 10.581 4.171 -8.462 1.00 4.00 O ATOM 904 OE2 GLU A 61 9.963 2.088 -8.155 1.00 20.22 O ATOM 0 H GLU A 61 9.068 2.753 -3.951 1.00 31.35 H new ATOM 0 HA GLU A 61 10.936 4.809 -3.930 1.00 34.51 H new ATOM 0 HB2 GLU A 61 8.600 4.249 -5.798 1.00 12.05 H new ATOM 0 HB3 GLU A 61 9.860 5.418 -6.140 1.00 12.05 H new ATOM 0 HG2 GLU A 61 11.567 3.592 -6.003 1.00 42.02 H new ATOM 0 HG3 GLU A 61 10.285 2.433 -5.712 1.00 42.02 H new ATOM 911 N TYR A 62 7.887 5.869 -3.290 1.00 53.42 N ATOM 912 CA TYR A 62 7.144 6.997 -2.707 1.00 15.02 C ATOM 913 C TYR A 62 7.801 7.486 -1.406 1.00 31.23 C ATOM 914 O TYR A 62 8.058 8.683 -1.237 1.00 42.12 O ATOM 915 CB TYR A 62 5.690 6.591 -2.431 1.00 63.31 C ATOM 916 CG TYR A 62 4.893 7.629 -1.657 1.00 12.22 C ATOM 917 CD1 TYR A 62 4.427 8.782 -2.279 1.00 21.24 C ATOM 918 CD2 TYR A 62 4.606 7.453 -0.306 1.00 12.54 C ATOM 919 CE1 TYR A 62 3.700 9.726 -1.580 1.00 13.32 C ATOM 920 CE2 TYR A 62 3.877 8.392 0.397 1.00 15.51 C ATOM 921 CZ TYR A 62 3.427 9.524 -0.243 1.00 15.24 C ATOM 922 OH TYR A 62 2.703 10.464 0.458 1.00 4.40 O ATOM 0 H TYR A 62 7.335 5.020 -3.408 1.00 53.42 H new ATOM 0 HA TYR A 62 7.161 7.814 -3.428 1.00 15.02 H new ATOM 0 HB2 TYR A 62 5.191 6.399 -3.381 1.00 63.31 H new ATOM 0 HB3 TYR A 62 5.685 5.654 -1.873 1.00 63.31 H new ATOM 0 HD1 TYR A 62 4.637 8.942 -3.326 1.00 21.24 H new ATOM 0 HD2 TYR A 62 4.959 6.567 0.201 1.00 12.54 H new ATOM 0 HE1 TYR A 62 3.347 10.617 -2.078 1.00 13.32 H new ATOM 0 HE2 TYR A 62 3.661 8.239 1.444 1.00 15.51 H new ATOM 0 HH TYR A 62 2.522 10.130 1.362 1.00 4.40 H new ATOM 932 N PHE A 63 8.063 6.563 -0.484 1.00 63.54 N ATOM 933 CA PHE A 63 8.751 6.904 0.764 1.00 1.03 C ATOM 934 C PHE A 63 10.159 7.450 0.484 1.00 54.54 C ATOM 935 O PHE A 63 10.635 8.342 1.180 1.00 43.12 O ATOM 936 CB PHE A 63 8.824 5.691 1.703 1.00 10.41 C ATOM 937 CG PHE A 63 7.490 5.309 2.303 1.00 73.44 C ATOM 938 CD1 PHE A 63 6.905 6.103 3.280 1.00 70.40 C ATOM 939 CD2 PHE A 63 6.828 4.162 1.898 1.00 61.32 C ATOM 940 CE1 PHE A 63 5.688 5.758 3.838 1.00 33.21 C ATOM 941 CE2 PHE A 63 5.609 3.813 2.452 1.00 33.22 C ATOM 942 CZ PHE A 63 5.040 4.611 3.423 1.00 30.41 C ATOM 0 H PHE A 63 7.812 5.578 -0.574 1.00 63.54 H new ATOM 0 HA PHE A 63 8.172 7.684 1.258 1.00 1.03 H new ATOM 0 HB2 PHE A 63 9.222 4.839 1.152 1.00 10.41 H new ATOM 0 HB3 PHE A 63 9.527 5.907 2.508 1.00 10.41 H new ATOM 0 HD1 PHE A 63 7.407 7.001 3.608 1.00 70.40 H new ATOM 0 HD2 PHE A 63 7.269 3.532 1.140 1.00 61.32 H new ATOM 0 HE1 PHE A 63 5.244 6.385 4.598 1.00 33.21 H new ATOM 0 HE2 PHE A 63 5.103 2.917 2.125 1.00 33.22 H new ATOM 0 HZ PHE A 63 4.090 4.339 3.858 1.00 30.41 H new