USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 417 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+ -172:sc= 1.26 (180deg=1.13) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.572 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -48:sc= 0.677 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -47:sc= -0.313 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -110:sc=0.000715 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0515 K(o=-0.051,f=-1.7!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0349 X(o=-0.035,f=-0.035) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 44 THR OG1 : rot 180:sc= -1.64! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.322 -10.991 2.556 1.00 54.33 N ATOM 2 CA MET A 1 -12.477 -10.141 2.289 1.00 70.32 C ATOM 3 C MET A 1 -12.109 -8.667 2.422 1.00 42.42 C ATOM 4 O MET A 1 -11.109 -8.319 3.051 1.00 30.31 O ATOM 5 CB MET A 1 -13.620 -10.482 3.247 1.00 23.30 C ATOM 6 CG MET A 1 -14.609 -11.488 2.679 1.00 65.40 C ATOM 7 SD MET A 1 -14.101 -13.195 2.957 1.00 72.24 S ATOM 8 CE MET A 1 -15.382 -13.751 4.078 1.00 41.44 C ATOM 0 H1 MET A 1 -11.558 -11.978 2.329 1.00 54.33 H new ATOM 0 H2 MET A 1 -10.521 -10.682 1.969 1.00 54.33 H new ATOM 0 H3 MET A 1 -11.063 -10.919 3.561 1.00 54.33 H new ATOM 0 HA MET A 1 -12.804 -10.325 1.265 1.00 70.32 H new ATOM 0 HB2 MET A 1 -13.202 -10.878 4.172 1.00 23.30 H new ATOM 0 HB3 MET A 1 -14.153 -9.567 3.505 1.00 23.30 H new ATOM 0 HG2 MET A 1 -15.587 -11.326 3.132 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.721 -11.316 1.608 1.00 65.40 H new ATOM 0 HE1 MET A 1 -15.206 -14.793 4.343 1.00 41.44 H new ATOM 0 HE2 MET A 1 -15.367 -13.139 4.980 1.00 41.44 H new ATOM 0 HE3 MET A 1 -16.354 -13.659 3.594 1.00 41.44 H new ATOM 18 N THR A 2 -12.924 -7.801 1.826 1.00 61.21 N ATOM 19 CA THR A 2 -12.684 -6.365 1.877 1.00 52.34 C ATOM 20 C THR A 2 -13.727 -5.663 2.739 1.00 42.10 C ATOM 21 O THR A 2 -14.911 -5.998 2.694 1.00 15.54 O ATOM 22 CB THR A 2 -12.695 -5.743 0.468 1.00 50.01 C ATOM 23 OG1 THR A 2 -11.614 -6.270 -0.310 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.580 -4.228 0.544 1.00 4.31 C ATOM 0 H THR A 2 -13.757 -8.071 1.302 1.00 61.21 H new ATOM 0 HA THR A 2 -11.698 -6.225 2.320 1.00 52.34 H new ATOM 0 HB THR A 2 -13.642 -5.996 -0.009 1.00 50.01 H new ATOM 0 HG1 THR A 2 -11.630 -5.870 -1.205 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.590 -3.811 -0.463 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.420 -3.827 1.111 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.647 -3.958 1.039 1.00 4.31 H new ATOM 32 N PHE A 3 -13.281 -4.687 3.523 1.00 54.13 N ATOM 33 CA PHE A 3 -14.176 -3.938 4.396 1.00 1.40 C ATOM 34 C PHE A 3 -13.711 -2.492 4.539 1.00 22.51 C ATOM 35 O PHE A 3 -12.621 -2.131 4.095 1.00 13.10 O ATOM 36 CB PHE A 3 -14.253 -4.600 5.773 1.00 14.21 C ATOM 37 CG PHE A 3 -15.000 -5.903 5.771 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.365 -7.081 6.130 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.337 -5.949 5.409 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.050 -8.282 6.131 1.00 73.45 C ATOM 41 CE2 PHE A 3 -17.027 -7.147 5.408 1.00 64.13 C ATOM 42 CZ PHE A 3 -16.383 -8.314 5.768 1.00 4.10 C ATOM 0 H PHE A 3 -12.304 -4.397 3.571 1.00 54.13 H new ATOM 0 HA PHE A 3 -15.168 -3.939 3.945 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -13.242 -4.771 6.142 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.735 -3.915 6.470 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.323 -7.061 6.412 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -16.845 -5.039 5.125 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -14.544 -9.193 6.415 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -18.069 -7.170 5.126 1.00 64.13 H new ATOM 0 HZ PHE A 3 -16.920 -9.251 5.766 1.00 4.10 H new ATOM 52 N LYS A 4 -14.547 -1.667 5.162 1.00 74.43 N ATOM 53 CA LYS A 4 -14.223 -0.260 5.366 1.00 2.32 C ATOM 54 C LYS A 4 -14.676 0.208 6.745 1.00 40.12 C ATOM 55 O LYS A 4 -15.869 0.380 6.991 1.00 54.21 O ATOM 56 CB LYS A 4 -14.882 0.598 4.283 1.00 53.10 C ATOM 57 CG LYS A 4 -15.005 2.064 4.660 1.00 22.15 C ATOM 58 CD LYS A 4 -15.588 2.885 3.522 1.00 32.13 C ATOM 59 CE LYS A 4 -14.526 3.748 2.857 1.00 32.40 C ATOM 60 NZ LYS A 4 -15.083 5.046 2.382 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.454 -1.949 5.534 1.00 74.43 H new ATOM 0 HA LYS A 4 -13.141 -0.149 5.301 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.303 0.515 3.363 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -15.875 0.201 4.071 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -15.638 2.162 5.542 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -14.023 2.456 4.927 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -16.033 2.219 2.782 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -16.388 3.520 3.902 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -13.717 3.937 3.563 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -14.094 3.208 2.014 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -14.328 5.605 1.935 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -15.838 4.867 1.689 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -15.472 5.573 3.190 1.00 0.13 H new ATOM 74 N ALA A 5 -13.715 0.412 7.641 1.00 1.31 N ATOM 75 CA ALA A 5 -14.016 0.864 8.994 1.00 20.13 C ATOM 76 C ALA A 5 -13.849 2.374 9.118 1.00 72.10 C ATOM 77 O ALA A 5 -12.860 2.940 8.650 1.00 44.43 O ATOM 78 CB ALA A 5 -13.127 0.147 9.998 1.00 44.41 C ATOM 0 H ALA A 5 -12.722 0.271 7.454 1.00 1.31 H new ATOM 0 HA ALA A 5 -15.057 0.622 9.209 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.362 0.494 11.004 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.300 -0.927 9.935 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -12.081 0.360 9.776 1.00 44.41 H new ATOM 84 N ILE A 6 -14.820 3.023 9.752 1.00 24.33 N ATOM 85 CA ILE A 6 -14.778 4.467 9.938 1.00 34.43 C ATOM 86 C ILE A 6 -14.540 4.827 11.401 1.00 71.15 C ATOM 87 O ILE A 6 -15.081 4.187 12.304 1.00 60.22 O ATOM 88 CB ILE A 6 -16.083 5.134 9.464 1.00 15.43 C ATOM 89 CG1 ILE A 6 -16.190 5.068 7.939 1.00 2.31 C ATOM 90 CG2 ILE A 6 -16.146 6.577 9.943 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.649 3.723 7.423 1.00 51.13 C ATOM 0 H ILE A 6 -15.645 2.571 10.145 1.00 24.33 H new ATOM 0 HA ILE A 6 -13.949 4.838 9.335 1.00 34.43 H new ATOM 0 HB ILE A 6 -16.926 4.593 9.893 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -16.885 5.835 7.598 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -15.218 5.302 7.504 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -17.074 7.034 9.600 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -16.111 6.601 11.032 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.298 7.131 9.541 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -16.702 3.750 6.335 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -15.942 2.954 7.733 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.635 3.495 7.829 1.00 51.13 H new ATOM 103 N ILE A 7 -13.729 5.855 11.627 1.00 50.01 N ATOM 104 CA ILE A 7 -13.422 6.301 12.981 1.00 1.52 C ATOM 105 C ILE A 7 -13.760 7.777 13.162 1.00 63.33 C ATOM 106 O ILE A 7 -13.479 8.601 12.293 1.00 42.53 O ATOM 107 CB ILE A 7 -11.937 6.081 13.322 1.00 44.14 C ATOM 108 CG1 ILE A 7 -11.091 6.087 12.047 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.756 4.773 14.078 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.645 6.464 12.282 1.00 73.35 C ATOM 0 H ILE A 7 -13.273 6.394 10.891 1.00 50.01 H new ATOM 0 HA ILE A 7 -14.034 5.704 13.657 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.602 6.898 13.961 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -11.130 5.098 11.590 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.529 6.785 11.334 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.701 4.631 14.312 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.332 4.805 15.003 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -12.105 3.945 13.461 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -9.106 6.447 11.335 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.595 7.465 12.710 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.191 5.752 12.971 1.00 73.35 H new ATOM 122 N ASN A 8 -14.365 8.104 14.300 1.00 53.54 N ATOM 123 CA ASN A 8 -14.741 9.481 14.598 1.00 30.01 C ATOM 124 C ASN A 8 -14.735 9.734 16.102 1.00 23.03 C ATOM 125 O ASN A 8 -15.481 9.103 16.850 1.00 71.10 O ATOM 126 CB ASN A 8 -16.125 9.789 14.022 1.00 42.13 C ATOM 127 CG ASN A 8 -16.056 10.316 12.602 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.540 11.406 12.356 1.00 31.30 O ATOM 129 ND2 ASN A 8 -16.578 9.540 11.658 1.00 21.14 N ATOM 0 H ASN A 8 -14.605 7.434 15.031 1.00 53.54 H new ATOM 0 HA ASN A 8 -14.007 10.140 14.135 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.733 8.885 14.042 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.624 10.523 14.655 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -16.561 9.841 10.683 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -16.996 8.644 11.908 1.00 21.14 H new ATOM 136 N GLY A 9 -13.888 10.662 16.538 1.00 44.13 N ATOM 137 CA GLY A 9 -13.802 10.982 17.951 1.00 24.53 C ATOM 138 C GLY A 9 -14.464 12.303 18.288 1.00 72.14 C ATOM 139 O GLY A 9 -15.037 12.959 17.417 1.00 32.05 O ATOM 0 H GLY A 9 -13.260 11.197 15.938 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -14.271 10.186 18.530 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.754 11.018 18.249 1.00 24.53 H new ATOM 143 N LYS A 10 -14.387 12.695 19.555 1.00 72.13 N ATOM 144 CA LYS A 10 -14.983 13.947 20.006 1.00 72.05 C ATOM 145 C LYS A 10 -14.541 15.109 19.123 1.00 63.11 C ATOM 146 O LYS A 10 -15.361 15.919 18.687 1.00 65.33 O ATOM 147 CB LYS A 10 -14.600 14.223 21.461 1.00 32.44 C ATOM 148 CG LYS A 10 -15.555 15.165 22.174 1.00 32.32 C ATOM 149 CD LYS A 10 -15.163 16.619 21.967 1.00 62.24 C ATOM 150 CE LYS A 10 -13.870 16.956 22.695 1.00 15.44 C ATOM 151 NZ LYS A 10 -13.668 18.427 22.812 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.917 12.164 20.288 1.00 72.13 H new ATOM 0 HA LYS A 10 -16.066 13.851 19.934 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -14.563 13.278 22.003 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -13.596 14.647 21.489 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -16.568 15.005 21.806 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -15.563 14.938 23.240 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -15.044 16.817 20.902 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -15.963 17.267 22.325 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -13.887 16.511 23.690 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -13.027 16.515 22.163 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -12.777 18.616 23.314 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -13.627 18.848 21.862 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -14.459 18.845 23.342 1.00 31.41 H new ATOM 165 N THR A 11 -13.240 15.188 18.863 1.00 52.24 N ATOM 166 CA THR A 11 -12.689 16.251 18.033 1.00 53.11 C ATOM 167 C THR A 11 -11.591 15.720 17.117 1.00 63.12 C ATOM 168 O THR A 11 -10.686 16.458 16.724 1.00 32.44 O ATOM 169 CB THR A 11 -12.117 17.395 18.891 1.00 23.21 C ATOM 170 OG1 THR A 11 -11.801 18.518 18.062 1.00 41.44 O ATOM 171 CG2 THR A 11 -10.871 16.942 19.637 1.00 21.24 C ATOM 0 H THR A 11 -12.548 14.527 19.216 1.00 52.24 H new ATOM 0 HA THR A 11 -13.509 16.636 17.428 1.00 53.11 H new ATOM 0 HB THR A 11 -12.873 17.684 19.621 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.290 18.216 17.282 1.00 41.44 H new ATOM 0 HG21 THR A 11 -10.485 17.767 20.236 1.00 21.24 H new ATOM 0 HG22 THR A 11 -11.122 16.106 20.290 1.00 21.24 H new ATOM 0 HG23 THR A 11 -10.112 16.628 18.921 1.00 21.24 H new ATOM 179 N LEU A 12 -11.678 14.439 16.780 1.00 13.13 N ATOM 180 CA LEU A 12 -10.692 13.809 15.908 1.00 70.51 C ATOM 181 C LEU A 12 -11.367 13.137 14.718 1.00 2.31 C ATOM 182 O LEU A 12 -12.348 12.410 14.876 1.00 72.25 O ATOM 183 CB LEU A 12 -9.872 12.782 16.691 1.00 31.31 C ATOM 184 CG LEU A 12 -8.954 11.883 15.863 1.00 44.23 C ATOM 185 CD1 LEU A 12 -7.799 12.686 15.286 1.00 31.23 C ATOM 186 CD2 LEU A 12 -8.434 10.728 16.706 1.00 45.32 C ATOM 0 H LEU A 12 -12.421 13.816 17.097 1.00 13.13 H new ATOM 0 HA LEU A 12 -10.027 14.586 15.533 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -9.263 13.314 17.422 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -10.560 12.148 17.250 1.00 31.31 H new ATOM 0 HG LEU A 12 -9.532 11.471 15.036 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -7.156 12.029 14.700 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -8.190 13.477 14.646 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -7.222 13.128 16.098 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -7.782 10.099 16.099 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -7.873 11.120 17.554 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -9.274 10.136 17.069 1.00 45.32 H new ATOM 198 N LYS A 13 -10.835 13.383 13.525 1.00 52.41 N ATOM 199 CA LYS A 13 -11.383 12.799 12.307 1.00 33.25 C ATOM 200 C LYS A 13 -10.916 11.357 12.136 1.00 62.21 C ATOM 201 O LYS A 13 -10.083 10.870 12.900 1.00 61.54 O ATOM 202 CB LYS A 13 -10.970 13.627 11.089 1.00 15.33 C ATOM 203 CG LYS A 13 -11.939 14.749 10.759 1.00 21.25 C ATOM 204 CD LYS A 13 -11.767 15.930 11.699 1.00 30.31 C ATOM 205 CE LYS A 13 -10.516 16.728 11.370 1.00 3.24 C ATOM 206 NZ LYS A 13 -10.591 18.119 11.895 1.00 44.42 N1+ ATOM 0 H LYS A 13 -10.024 13.984 13.376 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.470 12.803 12.390 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -9.982 14.052 11.267 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -10.882 12.968 10.225 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -11.782 15.076 9.731 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -12.962 14.378 10.823 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -12.641 16.578 11.634 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -11.712 15.573 12.727 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -9.645 16.227 11.792 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -10.376 16.755 10.289 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -9.719 18.630 11.650 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -11.408 18.606 11.473 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -10.699 18.094 12.929 1.00 44.42 H new ATOM 220 N GLY A 14 -11.457 10.680 11.128 1.00 52.12 N ATOM 221 CA GLY A 14 -11.082 9.300 10.876 1.00 23.22 C ATOM 222 C GLY A 14 -11.887 8.677 9.752 1.00 2.14 C ATOM 223 O GLY A 14 -13.111 8.804 9.713 1.00 65.40 O ATOM 0 H GLY A 14 -12.148 11.062 10.482 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -10.022 9.254 10.628 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.222 8.717 11.786 1.00 23.22 H new ATOM 227 N GLU A 15 -11.198 8.005 8.835 1.00 14.50 N ATOM 228 CA GLU A 15 -11.858 7.363 7.704 1.00 63.23 C ATOM 229 C GLU A 15 -10.847 6.620 6.835 1.00 22.40 C ATOM 230 O GLU A 15 -9.975 7.232 6.214 1.00 63.53 O ATOM 231 CB GLU A 15 -12.604 8.401 6.864 1.00 32.43 C ATOM 232 CG GLU A 15 -11.746 9.588 6.460 1.00 62.44 C ATOM 233 CD GLU A 15 -11.565 9.693 4.958 1.00 41.31 C ATOM 234 OE1 GLU A 15 -10.423 9.936 4.514 1.00 71.35 O ATOM 235 OE2 GLU A 15 -12.564 9.532 4.227 1.00 20.14 O1- ATOM 0 H GLU A 15 -10.185 7.891 8.853 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.574 6.641 8.096 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.989 7.920 5.965 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -13.465 8.761 7.427 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -12.203 10.505 6.832 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -10.769 9.503 6.935 1.00 62.44 H new ATOM 242 N THR A 16 -10.968 5.297 6.794 1.00 22.52 N ATOM 243 CA THR A 16 -10.066 4.470 6.004 1.00 32.40 C ATOM 244 C THR A 16 -10.669 3.096 5.738 1.00 52.24 C ATOM 245 O THR A 16 -11.659 2.709 6.361 1.00 23.52 O ATOM 246 CB THR A 16 -8.706 4.295 6.704 1.00 13.15 C ATOM 247 OG1 THR A 16 -8.413 5.447 7.503 1.00 11.32 O ATOM 248 CG2 THR A 16 -7.596 4.083 5.686 1.00 11.44 C ATOM 0 H THR A 16 -11.683 4.775 7.300 1.00 22.52 H new ATOM 0 HA THR A 16 -9.914 4.986 5.056 1.00 32.40 H new ATOM 0 HB THR A 16 -8.764 3.415 7.344 1.00 13.15 H new ATOM 0 HG1 THR A 16 -8.578 6.259 6.980 1.00 11.32 H new ATOM 0 HG21 THR A 16 -6.645 3.962 6.205 1.00 11.44 H new ATOM 0 HG22 THR A 16 -7.806 3.188 5.100 1.00 11.44 H new ATOM 0 HG23 THR A 16 -7.540 4.947 5.023 1.00 11.44 H new ATOM 256 N THR A 17 -10.067 2.359 4.809 1.00 11.23 N ATOM 257 CA THR A 17 -10.546 1.028 4.462 1.00 14.12 C ATOM 258 C THR A 17 -9.501 -0.034 4.788 1.00 70.32 C ATOM 259 O THR A 17 -8.331 0.278 5.011 1.00 33.44 O ATOM 260 CB THR A 17 -10.908 0.933 2.968 1.00 71.03 C ATOM 261 OG1 THR A 17 -9.717 0.946 2.173 1.00 44.12 O ATOM 262 CG2 THR A 17 -11.811 2.086 2.556 1.00 3.43 C ATOM 0 H THR A 17 -9.247 2.662 4.284 1.00 11.23 H new ATOM 0 HA THR A 17 -11.441 0.849 5.057 1.00 14.12 H new ATOM 0 HB THR A 17 -11.442 -0.003 2.805 1.00 71.03 H new ATOM 0 HG1 THR A 17 -9.956 0.884 1.225 1.00 44.12 H new ATOM 0 HG21 THR A 17 -12.053 1.998 1.497 1.00 3.43 H new ATOM 0 HG22 THR A 17 -12.729 2.056 3.142 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.298 3.031 2.733 1.00 3.43 H new ATOM 270 N THR A 18 -9.931 -1.292 4.814 1.00 13.41 N ATOM 271 CA THR A 18 -9.033 -2.400 5.112 1.00 41.41 C ATOM 272 C THR A 18 -9.712 -3.742 4.858 1.00 32.04 C ATOM 273 O THR A 18 -10.926 -3.872 5.011 1.00 23.54 O ATOM 274 CB THR A 18 -8.550 -2.353 6.575 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.657 -3.443 6.831 1.00 4.23 O ATOM 276 CG2 THR A 18 -9.726 -2.417 7.537 1.00 2.15 C ATOM 0 H THR A 18 -10.896 -1.568 4.632 1.00 13.41 H new ATOM 0 HA THR A 18 -8.174 -2.298 4.448 1.00 41.41 H new ATOM 0 HB THR A 18 -8.026 -1.410 6.731 1.00 61.12 H new ATOM 0 HG1 THR A 18 -7.353 -3.405 7.762 1.00 4.23 H new ATOM 0 HG21 THR A 18 -9.359 -2.382 8.563 1.00 2.15 H new ATOM 0 HG22 THR A 18 -10.388 -1.569 7.359 1.00 2.15 H new ATOM 0 HG23 THR A 18 -10.275 -3.345 7.379 1.00 2.15 H new ATOM 284 N GLU A 19 -8.919 -4.736 4.469 1.00 1.30 N ATOM 285 CA GLU A 19 -9.445 -6.068 4.193 1.00 15.24 C ATOM 286 C GLU A 19 -9.303 -6.973 5.413 1.00 21.24 C ATOM 287 O GLU A 19 -8.316 -6.895 6.146 1.00 40.14 O ATOM 288 CB GLU A 19 -8.722 -6.689 2.997 1.00 74.51 C ATOM 289 CG GLU A 19 -9.193 -6.153 1.655 1.00 54.53 C ATOM 290 CD GLU A 19 -8.088 -6.127 0.617 1.00 32.41 C ATOM 291 OE1 GLU A 19 -8.162 -6.921 -0.345 1.00 43.23 O ATOM 292 OE2 GLU A 19 -7.152 -5.315 0.765 1.00 72.43 O1- ATOM 0 H GLU A 19 -7.912 -4.644 4.338 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.504 -5.970 3.956 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -7.652 -6.507 3.096 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -8.865 -7.769 3.018 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -10.015 -6.769 1.290 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -9.585 -5.145 1.788 1.00 54.53 H new ATOM 299 N ALA A 20 -10.294 -7.831 5.626 1.00 5.32 N ATOM 300 CA ALA A 20 -10.280 -8.752 6.755 1.00 41.31 C ATOM 301 C ALA A 20 -10.799 -10.127 6.351 1.00 71.33 C ATOM 302 O ALA A 20 -11.248 -10.324 5.220 1.00 30.03 O ATOM 303 CB ALA A 20 -11.105 -8.192 7.905 1.00 53.42 C ATOM 0 H ALA A 20 -11.118 -7.908 5.030 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.247 -8.865 7.084 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.085 -8.891 8.741 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.687 -7.236 8.221 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.134 -8.047 7.577 1.00 53.42 H new ATOM 309 N VAL A 21 -10.734 -11.076 7.278 1.00 31.14 N ATOM 310 CA VAL A 21 -11.198 -12.433 7.017 1.00 60.33 C ATOM 311 C VAL A 21 -12.378 -12.793 7.914 1.00 54.12 C ATOM 312 O VAL A 21 -13.358 -13.386 7.461 1.00 12.20 O ATOM 313 CB VAL A 21 -10.073 -13.462 7.230 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.591 -14.875 7.007 1.00 72.30 C ATOM 315 CG2 VAL A 21 -8.898 -13.166 6.311 1.00 75.05 C ATOM 0 H VAL A 21 -10.364 -10.930 8.217 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.515 -12.463 5.975 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.727 -13.386 8.261 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.781 -15.588 7.162 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.397 -15.082 7.711 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.966 -14.968 5.988 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -8.113 -13.904 6.476 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -9.227 -13.212 5.273 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.511 -12.170 6.525 1.00 75.05 H new ATOM 325 N ASP A 22 -12.277 -12.431 9.188 1.00 21.41 N ATOM 326 CA ASP A 22 -13.337 -12.713 10.150 1.00 53.34 C ATOM 327 C ASP A 22 -13.541 -11.535 11.095 1.00 72.14 C ATOM 328 O ASP A 22 -12.876 -10.506 10.974 1.00 22.13 O ATOM 329 CB ASP A 22 -13.005 -13.973 10.950 1.00 33.12 C ATOM 330 CG ASP A 22 -13.174 -15.240 10.134 1.00 22.14 C ATOM 331 OD1 ASP A 22 -12.175 -15.966 9.950 1.00 55.43 O ATOM 332 OD2 ASP A 22 -14.306 -15.505 9.681 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.472 -11.942 9.579 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.262 -12.875 9.597 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -11.978 -13.911 11.310 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -13.648 -14.022 11.828 1.00 33.12 H new ATOM 337 N ALA A 23 -14.467 -11.690 12.036 1.00 70.44 N ATOM 338 CA ALA A 23 -14.759 -10.638 13.002 1.00 33.23 C ATOM 339 C ALA A 23 -13.568 -10.394 13.922 1.00 61.22 C ATOM 340 O ALA A 23 -13.444 -9.326 14.523 1.00 2.11 O ATOM 341 CB ALA A 23 -15.993 -10.998 13.816 1.00 15.02 C ATOM 0 H ALA A 23 -15.028 -12.534 12.150 1.00 70.44 H new ATOM 0 HA ALA A 23 -14.956 -9.717 12.453 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.200 -10.204 14.534 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -16.847 -11.116 13.149 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -15.817 -11.932 14.349 1.00 15.02 H new ATOM 347 N ALA A 24 -12.694 -11.390 14.030 1.00 11.33 N ATOM 348 CA ALA A 24 -11.512 -11.281 14.876 1.00 2.34 C ATOM 349 C ALA A 24 -10.359 -10.621 14.128 1.00 25.32 C ATOM 350 O ALA A 24 -9.569 -9.879 14.712 1.00 1.02 O ATOM 351 CB ALA A 24 -11.099 -12.654 15.384 1.00 14.44 C ATOM 0 H ALA A 24 -12.783 -12.281 13.542 1.00 11.33 H new ATOM 0 HA ALA A 24 -11.763 -10.651 15.729 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.215 -12.558 16.014 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -11.913 -13.087 15.965 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -10.872 -13.302 14.537 1.00 14.44 H new ATOM 357 N THR A 25 -10.266 -10.899 12.830 1.00 32.31 N ATOM 358 CA THR A 25 -9.208 -10.336 12.002 1.00 43.24 C ATOM 359 C THR A 25 -9.124 -8.822 12.172 1.00 13.41 C ATOM 360 O THR A 25 -8.034 -8.259 12.269 1.00 73.23 O ATOM 361 CB THR A 25 -9.426 -10.662 10.514 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.392 -12.080 10.312 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.363 -9.997 9.651 1.00 62.42 C ATOM 0 H THR A 25 -10.912 -11.511 12.331 1.00 32.31 H new ATOM 0 HA THR A 25 -8.273 -10.789 12.332 1.00 43.24 H new ATOM 0 HB THR A 25 -10.403 -10.276 10.221 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.579 -12.321 9.821 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.539 -10.242 8.604 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.411 -8.916 9.783 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.377 -10.356 9.947 1.00 62.42 H new ATOM 371 N ALA A 26 -10.281 -8.171 12.208 1.00 63.14 N ATOM 372 CA ALA A 26 -10.339 -6.723 12.369 1.00 13.33 C ATOM 373 C ALA A 26 -10.118 -6.323 13.824 1.00 72.14 C ATOM 374 O ALA A 26 -9.694 -5.205 14.112 1.00 44.40 O ATOM 375 CB ALA A 26 -11.672 -6.188 11.869 1.00 71.03 C ATOM 0 H ALA A 26 -11.192 -8.623 12.128 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.539 -6.284 11.773 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.700 -5.106 11.996 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.789 -6.433 10.813 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.483 -6.641 12.439 1.00 71.03 H new ATOM 381 N GLU A 27 -10.409 -7.245 14.737 1.00 12.13 N ATOM 382 CA GLU A 27 -10.245 -6.987 16.162 1.00 20.51 C ATOM 383 C GLU A 27 -8.775 -7.084 16.566 1.00 41.13 C ATOM 384 O GLU A 27 -8.308 -6.345 17.433 1.00 13.20 O ATOM 385 CB GLU A 27 -11.076 -7.975 16.982 1.00 71.14 C ATOM 386 CG GLU A 27 -10.751 -7.960 18.467 1.00 52.10 C ATOM 387 CD GLU A 27 -11.909 -8.434 19.322 1.00 61.20 C ATOM 388 OE1 GLU A 27 -12.256 -7.728 20.293 1.00 65.13 O ATOM 389 OE2 GLU A 27 -12.467 -9.510 19.023 1.00 64.23 O1- ATOM 0 H GLU A 27 -10.759 -8.177 14.515 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.595 -5.975 16.364 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -12.133 -7.746 16.848 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -10.916 -8.981 16.594 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -9.884 -8.595 18.652 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -10.475 -6.948 18.764 1.00 52.10 H new ATOM 396 N LYS A 28 -8.053 -8.001 15.931 1.00 13.41 N ATOM 397 CA LYS A 28 -6.638 -8.196 16.223 1.00 75.42 C ATOM 398 C LYS A 28 -5.783 -7.185 15.466 1.00 11.53 C ATOM 399 O LYS A 28 -4.664 -6.873 15.876 1.00 51.34 O ATOM 400 CB LYS A 28 -6.212 -9.619 15.853 1.00 40.34 C ATOM 401 CG LYS A 28 -6.068 -9.841 14.357 1.00 71.24 C ATOM 402 CD LYS A 28 -4.608 -9.874 13.937 1.00 62.53 C ATOM 403 CE LYS A 28 -4.153 -11.288 13.611 1.00 52.04 C ATOM 404 NZ LYS A 28 -4.373 -11.625 12.176 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.424 -8.621 15.211 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.488 -8.045 17.292 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -5.262 -9.843 16.338 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -6.945 -10.323 16.247 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -6.549 -10.779 14.079 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -6.585 -9.046 13.819 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -4.465 -9.235 13.066 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -3.989 -9.467 14.737 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -3.095 -11.393 13.851 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -4.694 -11.997 14.238 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -4.050 -12.597 11.994 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -5.386 -11.549 11.953 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -3.837 -10.964 11.578 1.00 2.51 H new ATOM 418 N VAL A 29 -6.315 -6.676 14.359 1.00 20.31 N ATOM 419 CA VAL A 29 -5.602 -5.698 13.547 1.00 31.12 C ATOM 420 C VAL A 29 -5.824 -4.282 14.069 1.00 21.11 C ATOM 421 O VAL A 29 -5.019 -3.385 13.820 1.00 45.34 O ATOM 422 CB VAL A 29 -6.043 -5.765 12.072 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.330 -4.981 11.864 1.00 21.12 C ATOM 424 CG2 VAL A 29 -4.940 -5.246 11.163 1.00 22.55 C ATOM 0 H VAL A 29 -7.238 -6.925 14.004 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.542 -5.944 13.614 1.00 31.12 H new ATOM 0 HB VAL A 29 -6.235 -6.807 11.814 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.626 -5.039 10.817 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -8.118 -5.403 12.488 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.169 -3.938 12.138 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -5.268 -5.300 10.125 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.715 -4.211 11.419 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -4.045 -5.854 11.293 1.00 22.55 H new ATOM 434 N PHE A 30 -6.920 -4.091 14.794 1.00 40.52 N ATOM 435 CA PHE A 30 -7.250 -2.784 15.352 1.00 51.54 C ATOM 436 C PHE A 30 -6.388 -2.483 16.574 1.00 75.41 C ATOM 437 O PHE A 30 -5.828 -1.393 16.701 1.00 44.42 O ATOM 438 CB PHE A 30 -8.731 -2.725 15.730 1.00 13.42 C ATOM 439 CG PHE A 30 -9.569 -1.950 14.754 1.00 71.25 C ATOM 440 CD1 PHE A 30 -9.191 -0.677 14.355 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.734 -2.492 14.236 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.959 0.040 13.457 1.00 13.41 C ATOM 443 CE2 PHE A 30 -11.505 -1.780 13.337 1.00 65.12 C ATOM 444 CZ PHE A 30 -11.118 -0.513 12.948 1.00 53.43 C ATOM 0 H PHE A 30 -7.596 -4.824 15.009 1.00 40.52 H new ATOM 0 HA PHE A 30 -7.048 -2.030 14.591 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.120 -3.741 15.804 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -8.828 -2.274 16.718 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -8.286 -0.241 14.751 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -11.043 -3.482 14.538 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -9.654 1.031 13.154 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -12.410 -2.214 12.939 1.00 65.12 H new ATOM 0 HZ PHE A 30 -11.721 0.045 12.247 1.00 53.43 H new ATOM 454 N LYS A 31 -6.287 -3.455 17.474 1.00 50.12 N ATOM 455 CA LYS A 31 -5.495 -3.296 18.688 1.00 43.21 C ATOM 456 C LYS A 31 -4.093 -2.796 18.360 1.00 22.14 C ATOM 457 O LYS A 31 -3.555 -1.932 19.053 1.00 12.10 O ATOM 458 CB LYS A 31 -5.409 -4.625 19.443 1.00 74.23 C ATOM 459 CG LYS A 31 -5.119 -5.817 18.547 1.00 72.11 C ATOM 460 CD LYS A 31 -4.800 -7.060 19.360 1.00 23.52 C ATOM 461 CE LYS A 31 -3.416 -6.976 19.988 1.00 2.31 C ATOM 462 NZ LYS A 31 -3.032 -8.251 20.656 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.744 -4.362 17.385 1.00 50.12 H new ATOM 0 HA LYS A 31 -5.988 -2.557 19.319 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -4.629 -4.553 20.201 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -6.349 -4.796 19.968 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -5.980 -6.011 17.907 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -4.280 -5.585 17.891 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -5.549 -7.186 20.142 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -4.857 -7.940 18.719 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -2.682 -6.733 19.219 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -3.396 -6.164 20.715 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -2.083 -8.153 21.071 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -3.718 -8.470 21.407 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -3.026 -9.021 19.957 1.00 3.21 H new ATOM 476 N GLN A 32 -3.506 -3.342 17.299 1.00 74.44 N ATOM 477 CA GLN A 32 -2.166 -2.947 16.879 1.00 71.41 C ATOM 478 C GLN A 32 -2.095 -1.446 16.623 1.00 34.53 C ATOM 479 O GLN A 32 -1.098 -0.798 16.941 1.00 74.42 O ATOM 480 CB GLN A 32 -1.758 -3.712 15.619 1.00 63.33 C ATOM 481 CG GLN A 32 -0.411 -3.286 15.058 1.00 50.55 C ATOM 482 CD GLN A 32 0.165 -4.300 14.090 1.00 32.25 C ATOM 483 OE1 GLN A 32 -0.258 -5.456 14.059 1.00 41.13 O ATOM 484 NE2 GLN A 32 1.136 -3.871 13.292 1.00 41.40 N ATOM 0 H GLN A 32 -3.937 -4.059 16.715 1.00 74.44 H new ATOM 0 HA GLN A 32 -1.473 -3.192 17.684 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -1.727 -4.778 15.845 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.522 -3.570 14.855 1.00 63.33 H new ATOM 0 HG2 GLN A 32 -0.520 -2.327 14.552 1.00 50.55 H new ATOM 0 HG3 GLN A 32 0.289 -3.135 15.880 1.00 50.55 H new ATOM 0 HE21 GLN A 32 1.456 -2.904 13.352 1.00 41.40 H new ATOM 0 HE22 GLN A 32 1.562 -4.508 12.619 1.00 41.40 H new ATOM 493 N TYR A 33 -3.160 -0.898 16.047 1.00 74.02 N ATOM 494 CA TYR A 33 -3.216 0.527 15.745 1.00 35.31 C ATOM 495 C TYR A 33 -3.679 1.323 16.962 1.00 72.35 C ATOM 496 O TYR A 33 -3.367 2.507 17.099 1.00 4.44 O ATOM 497 CB TYR A 33 -4.157 0.783 14.566 1.00 61.32 C ATOM 498 CG TYR A 33 -3.491 0.636 13.217 1.00 42.35 C ATOM 499 CD1 TYR A 33 -3.267 -0.619 12.665 1.00 32.34 C ATOM 500 CD2 TYR A 33 -3.085 1.751 12.495 1.00 31.34 C ATOM 501 CE1 TYR A 33 -2.657 -0.758 11.432 1.00 21.04 C ATOM 502 CE2 TYR A 33 -2.477 1.622 11.262 1.00 31.12 C ATOM 503 CZ TYR A 33 -2.266 0.365 10.735 1.00 64.22 C ATOM 504 OH TYR A 33 -1.658 0.232 9.507 1.00 14.15 O ATOM 0 H TYR A 33 -3.995 -1.419 15.780 1.00 74.02 H new ATOM 0 HA TYR A 33 -2.212 0.856 15.478 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -4.996 0.090 14.625 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -4.568 1.789 14.651 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.574 -1.501 13.208 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -3.248 2.737 12.905 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -2.488 -1.741 11.017 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -2.169 2.500 10.714 1.00 31.12 H new ATOM 0 HH TYR A 33 -1.446 1.119 9.149 1.00 14.15 H new ATOM 514 N PHE A 34 -4.424 0.665 17.843 1.00 54.12 N ATOM 515 CA PHE A 34 -4.931 1.310 19.049 1.00 70.20 C ATOM 516 C PHE A 34 -3.787 1.873 19.886 1.00 12.23 C ATOM 517 O PHE A 34 -3.980 2.792 20.681 1.00 4.21 O ATOM 518 CB PHE A 34 -5.746 0.316 19.881 1.00 75.32 C ATOM 519 CG PHE A 34 -7.217 0.347 19.580 1.00 40.04 C ATOM 520 CD1 PHE A 34 -7.669 0.425 18.273 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.148 0.300 20.605 1.00 24.52 C ATOM 522 CE1 PHE A 34 -9.022 0.452 17.992 1.00 2.34 C ATOM 523 CE2 PHE A 34 -9.502 0.327 20.332 1.00 73.32 C ATOM 524 CZ PHE A 34 -9.940 0.405 19.024 1.00 32.30 C ATOM 0 H PHE A 34 -4.690 -0.315 17.745 1.00 54.12 H new ATOM 0 HA PHE A 34 -5.576 2.134 18.746 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -5.368 -0.691 19.703 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -5.595 0.530 20.939 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -6.955 0.465 17.463 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -7.811 0.242 21.629 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -9.361 0.510 16.968 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -10.217 0.287 21.140 1.00 73.32 H new ATOM 0 HZ PHE A 34 -10.998 0.429 18.808 1.00 32.30 H new ATOM 534 N ASN A 35 -2.595 1.316 19.700 1.00 74.45 N ATOM 535 CA ASN A 35 -1.419 1.762 20.438 1.00 21.43 C ATOM 536 C ASN A 35 -0.849 3.042 19.833 1.00 11.32 C ATOM 537 O ASN A 35 -0.165 3.809 20.510 1.00 50.20 O ATOM 538 CB ASN A 35 -0.350 0.667 20.443 1.00 33.32 C ATOM 539 CG ASN A 35 0.949 1.132 21.073 1.00 52.43 C ATOM 540 OD1 ASN A 35 1.923 1.417 20.374 1.00 61.33 O ATOM 541 ND2 ASN A 35 0.971 1.210 22.398 1.00 62.23 N ATOM 0 H ASN A 35 -2.418 0.555 19.044 1.00 74.45 H new ATOM 0 HA ASN A 35 -1.722 1.970 21.464 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -0.724 -0.200 20.987 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -0.159 0.344 19.420 1.00 33.32 H new ATOM 0 HD21 ASN A 35 1.818 1.516 22.877 1.00 62.23 H new ATOM 0 HD22 ASN A 35 0.141 0.964 22.937 1.00 62.23 H new ATOM 548 N ASP A 36 -1.137 3.264 18.556 1.00 62.32 N ATOM 549 CA ASP A 36 -0.655 4.451 17.859 1.00 21.14 C ATOM 550 C ASP A 36 -1.513 5.666 18.199 1.00 22.02 C ATOM 551 O ASP A 36 -1.031 6.798 18.199 1.00 2.42 O ATOM 552 CB ASP A 36 -0.656 4.217 16.347 1.00 61.34 C ATOM 553 CG ASP A 36 0.173 5.244 15.602 1.00 0.33 C ATOM 554 OD1 ASP A 36 1.360 4.966 15.332 1.00 64.02 O ATOM 555 OD2 ASP A 36 -0.365 6.326 15.288 1.00 65.12 O1- ATOM 0 H ASP A 36 -1.702 2.638 17.982 1.00 62.32 H new ATOM 0 HA ASP A 36 0.366 4.646 18.187 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -0.269 3.220 16.136 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -1.681 4.245 15.979 1.00 61.34 H new ATOM 560 N ASN A 37 -2.787 5.422 18.488 1.00 4.40 N ATOM 561 CA ASN A 37 -3.712 6.497 18.828 1.00 42.21 C ATOM 562 C ASN A 37 -3.914 6.583 20.338 1.00 43.41 C ATOM 563 O ASN A 37 -4.329 7.616 20.862 1.00 10.41 O ATOM 564 CB ASN A 37 -5.058 6.279 18.134 1.00 32.10 C ATOM 565 CG ASN A 37 -4.903 5.675 16.752 1.00 30.40 C ATOM 566 OD1 ASN A 37 -5.290 4.529 16.516 1.00 14.11 O ATOM 567 ND2 ASN A 37 -4.336 6.443 15.829 1.00 74.31 N ATOM 0 H ASN A 37 -3.202 4.490 18.494 1.00 4.40 H new ATOM 0 HA ASN A 37 -3.281 7.437 18.482 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -5.678 5.624 18.746 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -5.582 7.232 18.055 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -4.206 6.090 14.881 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -4.030 7.386 16.068 1.00 74.31 H new ATOM 574 N GLY A 38 -3.617 5.489 21.033 1.00 50.50 N ATOM 575 CA GLY A 38 -3.772 5.461 22.475 1.00 45.35 C ATOM 576 C GLY A 38 -5.216 5.636 22.907 1.00 30.52 C ATOM 577 O GLY A 38 -5.489 5.992 24.054 1.00 75.43 O ATOM 0 H GLY A 38 -3.272 4.621 20.622 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.393 4.514 22.860 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.165 6.251 22.918 1.00 45.35 H new ATOM 581 N LEU A 39 -6.140 5.386 21.987 1.00 25.11 N ATOM 582 CA LEU A 39 -7.564 5.520 22.277 1.00 40.11 C ATOM 583 C LEU A 39 -8.285 4.189 22.087 1.00 75.11 C ATOM 584 O LEU A 39 -7.699 3.216 21.613 1.00 62.22 O ATOM 585 CB LEU A 39 -8.190 6.586 21.377 1.00 53.20 C ATOM 586 CG LEU A 39 -7.915 8.039 21.766 1.00 5.44 C ATOM 587 CD1 LEU A 39 -8.415 8.985 20.686 1.00 62.31 C ATOM 588 CD2 LEU A 39 -8.564 8.365 23.105 1.00 34.32 C ATOM 0 H LEU A 39 -5.930 5.089 21.034 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.671 5.825 23.318 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -7.832 6.429 20.359 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.269 6.433 21.363 1.00 53.20 H new ATOM 0 HG LEU A 39 -6.837 8.170 21.865 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -8.210 10.014 20.981 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -7.905 8.768 19.748 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -9.489 8.852 20.554 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -8.358 9.403 23.366 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -9.641 8.216 23.033 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -8.158 7.710 23.875 1.00 34.32 H new ATOM 600 N ASP A 40 -9.561 4.156 22.458 1.00 43.32 N ATOM 601 CA ASP A 40 -10.364 2.946 22.324 1.00 44.34 C ATOM 602 C ASP A 40 -11.829 3.229 22.641 1.00 52.01 C ATOM 603 O ASP A 40 -12.179 4.323 23.080 1.00 74.15 O ATOM 604 CB ASP A 40 -9.831 1.851 23.251 1.00 71.15 C ATOM 605 CG ASP A 40 -9.732 2.309 24.692 1.00 11.14 C ATOM 606 OD1 ASP A 40 -8.768 3.031 25.020 1.00 71.55 O ATOM 607 OD2 ASP A 40 -10.619 1.946 25.492 1.00 2.32 O1- ATOM 0 H ASP A 40 -10.061 4.953 22.853 1.00 43.32 H new ATOM 0 HA ASP A 40 -10.294 2.604 21.291 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -10.485 0.981 23.194 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -8.847 1.534 22.905 1.00 71.15 H new ATOM 612 N GLY A 41 -12.681 2.234 22.414 1.00 70.31 N ATOM 613 CA GLY A 41 -14.098 2.396 22.679 1.00 3.21 C ATOM 614 C GLY A 41 -14.906 1.176 22.284 1.00 41.40 C ATOM 615 O GLY A 41 -14.945 0.187 23.015 1.00 24.11 O ATOM 0 H GLY A 41 -12.415 1.319 22.051 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -14.245 2.597 23.740 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -14.469 3.265 22.135 1.00 3.21 H new ATOM 619 N GLU A 42 -15.554 1.246 21.125 1.00 65.25 N ATOM 620 CA GLU A 42 -16.366 0.138 20.637 1.00 61.41 C ATOM 621 C GLU A 42 -16.445 0.153 19.113 1.00 72.24 C ATOM 622 O GLU A 42 -16.486 1.215 18.493 1.00 50.54 O ATOM 623 CB GLU A 42 -17.774 0.208 21.232 1.00 41.45 C ATOM 624 CG GLU A 42 -18.515 1.490 20.892 1.00 12.05 C ATOM 625 CD GLU A 42 -18.184 2.625 21.842 1.00 53.55 C ATOM 626 OE1 GLU A 42 -17.441 3.541 21.434 1.00 75.21 O ATOM 627 OE2 GLU A 42 -18.668 2.595 22.993 1.00 40.42 O1- ATOM 0 H GLU A 42 -15.532 2.058 20.508 1.00 65.25 H new ATOM 0 HA GLU A 42 -15.893 -0.792 20.951 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -18.354 -0.643 20.874 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -17.706 0.114 22.316 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -18.267 1.789 19.874 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -19.588 1.302 20.916 1.00 12.05 H new ATOM 634 N TRP A 43 -16.465 -1.034 18.516 1.00 2.13 N ATOM 635 CA TRP A 43 -16.538 -1.160 17.065 1.00 32.13 C ATOM 636 C TRP A 43 -17.656 -2.111 16.657 1.00 65.54 C ATOM 637 O TRP A 43 -17.831 -3.174 17.254 1.00 34.44 O ATOM 638 CB TRP A 43 -15.202 -1.652 16.507 1.00 2.11 C ATOM 639 CG TRP A 43 -14.995 -3.128 16.677 1.00 72.11 C ATOM 640 CD1 TRP A 43 -14.699 -3.785 17.838 1.00 11.22 C ATOM 641 CD2 TRP A 43 -15.068 -4.127 15.655 1.00 31.04 C ATOM 642 NE1 TRP A 43 -14.583 -5.133 17.597 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.805 -5.369 16.265 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.332 -4.094 14.283 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.798 -6.563 15.552 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.324 -5.280 13.574 1.00 32.11 C ATOM 647 CH2 TRP A 43 -15.060 -6.502 14.208 1.00 52.11 C ATOM 0 H TRP A 43 -16.432 -1.923 19.015 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.755 -0.176 16.650 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -15.146 -1.404 15.447 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -14.391 -1.119 17.003 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -14.575 -3.315 18.802 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -14.367 -5.843 18.296 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.539 -3.158 13.786 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -14.593 -7.505 16.040 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.525 -5.265 12.513 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -15.063 -7.412 13.627 1.00 52.11 H new ATOM 658 N THR A 44 -18.412 -1.726 15.632 1.00 35.22 N ATOM 659 CA THR A 44 -19.514 -2.545 15.144 1.00 12.12 C ATOM 660 C THR A 44 -19.205 -3.118 13.766 1.00 1.10 C ATOM 661 O THR A 44 -18.414 -2.553 13.011 1.00 62.10 O ATOM 662 CB THR A 44 -20.824 -1.738 15.071 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.766 -0.627 15.972 1.00 5.13 O ATOM 664 CG2 THR A 44 -22.020 -2.614 15.413 1.00 1.40 C ATOM 0 H THR A 44 -18.280 -0.851 15.124 1.00 35.22 H new ATOM 0 HA THR A 44 -19.639 -3.362 15.854 1.00 12.12 H new ATOM 0 HB THR A 44 -20.943 -1.372 14.051 1.00 1.54 H new ATOM 0 HG1 THR A 44 -21.602 -0.118 15.918 1.00 5.13 H new ATOM 0 HG21 THR A 44 -22.933 -2.022 15.355 1.00 1.40 H new ATOM 0 HG22 THR A 44 -22.079 -3.442 14.706 1.00 1.40 H new ATOM 0 HG23 THR A 44 -21.906 -3.007 16.423 1.00 1.40 H new ATOM 672 N TYR A 45 -19.833 -4.244 13.445 1.00 71.21 N ATOM 673 CA TYR A 45 -19.623 -4.895 12.158 1.00 50.22 C ATOM 674 C TYR A 45 -20.912 -4.918 11.342 1.00 11.11 C ATOM 675 O TYR A 45 -21.916 -5.491 11.763 1.00 32.41 O ATOM 676 CB TYR A 45 -19.110 -6.321 12.361 1.00 42.23 C ATOM 677 CG TYR A 45 -19.986 -7.156 13.268 1.00 1.03 C ATOM 678 CD1 TYR A 45 -20.927 -8.034 12.742 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.875 -7.066 14.650 1.00 73.12 C ATOM 680 CE1 TYR A 45 -21.730 -8.797 13.567 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.672 -7.827 15.482 1.00 63.35 C ATOM 682 CZ TYR A 45 -21.598 -8.692 14.937 1.00 2.03 C ATOM 683 OH TYR A 45 -22.396 -9.450 15.762 1.00 74.15 O ATOM 0 H TYR A 45 -20.491 -4.724 14.058 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.876 -4.322 11.608 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.033 -6.812 11.391 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.104 -6.280 12.778 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.032 -8.121 11.671 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -19.153 -6.389 15.081 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.458 -9.473 13.142 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -20.571 -7.745 16.554 1.00 63.35 H new ATOM 0 HH TYR A 45 -22.175 -9.258 16.697 1.00 74.15 H new ATOM 693 N ASP A 46 -20.874 -4.290 10.172 1.00 55.01 N ATOM 694 CA ASP A 46 -22.038 -4.238 9.294 1.00 30.22 C ATOM 695 C ASP A 46 -21.720 -4.847 7.932 1.00 24.40 C ATOM 696 O ASP A 46 -21.270 -4.153 7.020 1.00 75.35 O ATOM 697 CB ASP A 46 -22.511 -2.794 9.122 1.00 4.11 C ATOM 698 CG ASP A 46 -22.418 -1.998 10.409 1.00 63.30 C ATOM 699 OD1 ASP A 46 -22.035 -0.810 10.346 1.00 43.02 O ATOM 700 OD2 ASP A 46 -22.727 -2.561 11.480 1.00 32.51 O1- ATOM 0 H ASP A 46 -20.050 -3.810 9.809 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.835 -4.821 9.756 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.911 -2.307 8.353 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.543 -2.792 8.770 1.00 4.11 H new ATOM 705 N ASP A 47 -21.955 -6.147 7.802 1.00 64.35 N ATOM 706 CA ASP A 47 -21.694 -6.850 6.551 1.00 64.05 C ATOM 707 C ASP A 47 -22.730 -6.483 5.494 1.00 73.54 C ATOM 708 O ASP A 47 -22.467 -6.574 4.295 1.00 11.45 O ATOM 709 CB ASP A 47 -21.696 -8.362 6.781 1.00 74.42 C ATOM 710 CG ASP A 47 -20.552 -9.058 6.069 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.720 -9.416 4.885 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.489 -9.244 6.697 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.326 -6.736 8.547 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.711 -6.546 6.191 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.631 -8.564 7.850 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.642 -8.778 6.435 1.00 74.42 H new ATOM 717 N ALA A 48 -23.908 -6.068 5.946 1.00 23.23 N ATOM 718 CA ALA A 48 -24.983 -5.685 5.040 1.00 0.22 C ATOM 719 C ALA A 48 -24.525 -4.598 4.073 1.00 50.12 C ATOM 720 O ALA A 48 -25.015 -4.506 2.947 1.00 14.31 O ATOM 721 CB ALA A 48 -26.197 -5.216 5.828 1.00 22.11 C ATOM 0 H ALA A 48 -24.142 -5.988 6.936 1.00 23.23 H new ATOM 0 HA ALA A 48 -25.261 -6.562 4.455 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.992 -4.933 5.138 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.546 -6.023 6.473 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.924 -4.356 6.439 1.00 22.11 H new ATOM 727 N THR A 49 -23.583 -3.773 4.520 1.00 50.11 N ATOM 728 CA THR A 49 -23.061 -2.691 3.696 1.00 53.35 C ATOM 729 C THR A 49 -21.542 -2.761 3.593 1.00 32.51 C ATOM 730 O THR A 49 -20.921 -1.987 2.865 1.00 1.35 O ATOM 731 CB THR A 49 -23.462 -1.313 4.258 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.590 -0.950 5.334 1.00 40.24 O ATOM 733 CG2 THR A 49 -24.902 -1.327 4.747 1.00 70.23 C ATOM 0 H THR A 49 -23.166 -3.834 5.449 1.00 50.11 H new ATOM 0 HA THR A 49 -23.496 -2.812 2.704 1.00 53.35 H new ATOM 0 HB THR A 49 -23.374 -0.579 3.457 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.850 -0.073 5.684 1.00 40.24 H new ATOM 0 HG21 THR A 49 -25.163 -0.344 5.139 1.00 70.23 H new ATOM 0 HG22 THR A 49 -25.565 -1.575 3.918 1.00 70.23 H new ATOM 0 HG23 THR A 49 -25.012 -2.073 5.535 1.00 70.23 H new ATOM 741 N LYS A 50 -20.947 -3.696 4.328 1.00 1.54 N ATOM 742 CA LYS A 50 -19.499 -3.871 4.318 1.00 53.32 C ATOM 743 C LYS A 50 -18.799 -2.640 4.884 1.00 12.34 C ATOM 744 O LYS A 50 -17.858 -2.117 4.286 1.00 63.21 O ATOM 745 CB LYS A 50 -19.007 -4.141 2.895 1.00 21.43 C ATOM 746 CG LYS A 50 -19.896 -5.094 2.114 1.00 41.35 C ATOM 747 CD LYS A 50 -19.961 -6.461 2.774 1.00 45.41 C ATOM 748 CE LYS A 50 -18.661 -7.230 2.595 1.00 51.13 C ATOM 749 NZ LYS A 50 -18.591 -7.901 1.267 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.446 -4.344 4.938 1.00 1.54 H new ATOM 0 HA LYS A 50 -19.257 -4.727 4.948 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.941 -3.195 2.357 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.999 -4.553 2.940 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -20.900 -4.677 2.038 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -19.516 -5.197 1.097 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -20.172 -6.343 3.837 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -20.785 -7.033 2.347 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -17.818 -6.548 2.702 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -18.569 -7.976 3.384 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -17.690 -8.414 1.184 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -19.381 -8.571 1.175 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -18.653 -7.187 0.514 1.00 23.15 H new ATOM 763 N THR A 51 -19.264 -2.181 6.043 1.00 31.20 N ATOM 764 CA THR A 51 -18.681 -1.012 6.689 1.00 61.12 C ATOM 765 C THR A 51 -18.744 -1.136 8.208 1.00 62.14 C ATOM 766 O THR A 51 -19.728 -1.629 8.760 1.00 73.43 O ATOM 767 CB THR A 51 -19.399 0.283 6.262 1.00 32.52 C ATOM 768 OG1 THR A 51 -19.140 0.550 4.879 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.938 1.461 7.107 1.00 12.04 C ATOM 0 H THR A 51 -20.042 -2.601 6.552 1.00 31.20 H new ATOM 0 HA THR A 51 -17.639 -0.962 6.373 1.00 61.12 H new ATOM 0 HB THR A 51 -20.470 0.147 6.412 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.600 1.373 4.613 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.458 2.364 6.787 1.00 12.04 H new ATOM 0 HG22 THR A 51 -19.161 1.266 8.156 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.864 1.599 6.984 1.00 12.04 H new ATOM 777 N PHE A 52 -17.689 -0.685 8.878 1.00 14.34 N ATOM 778 CA PHE A 52 -17.625 -0.745 10.333 1.00 35.52 C ATOM 779 C PHE A 52 -17.682 0.654 10.939 1.00 4.13 C ATOM 780 O PHE A 52 -17.089 1.597 10.413 1.00 71.20 O ATOM 781 CB PHE A 52 -16.344 -1.454 10.779 1.00 0.25 C ATOM 782 CG PHE A 52 -16.334 -2.924 10.471 1.00 60.12 C ATOM 783 CD1 PHE A 52 -16.330 -3.859 11.493 1.00 10.24 C ATOM 784 CD2 PHE A 52 -16.327 -3.370 9.159 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.322 -5.213 11.213 1.00 62.42 C ATOM 786 CE2 PHE A 52 -16.318 -4.722 8.873 1.00 33.12 C ATOM 787 CZ PHE A 52 -16.315 -5.644 9.901 1.00 13.01 C ATOM 0 H PHE A 52 -16.867 -0.274 8.436 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.488 -1.310 10.686 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.490 -0.983 10.293 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.216 -1.315 11.853 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -16.333 -3.527 12.521 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -16.329 -2.653 8.351 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -16.321 -5.932 12.019 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -16.313 -5.057 7.846 1.00 33.12 H new ATOM 0 HZ PHE A 52 -16.307 -6.701 9.679 1.00 13.01 H new ATOM 797 N THR A 53 -18.402 0.783 12.050 1.00 25.50 N ATOM 798 CA THR A 53 -18.539 2.066 12.727 1.00 23.23 C ATOM 799 C THR A 53 -17.734 2.094 14.020 1.00 64.43 C ATOM 800 O THR A 53 -17.895 1.231 14.883 1.00 53.21 O ATOM 801 CB THR A 53 -20.014 2.377 13.047 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.098 3.523 13.902 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.685 1.187 13.717 1.00 1.21 C ATOM 0 H THR A 53 -18.899 0.014 12.499 1.00 25.50 H new ATOM 0 HA THR A 53 -18.154 2.825 12.046 1.00 23.23 H new ATOM 0 HB THR A 53 -20.531 2.585 12.110 1.00 3.34 H new ATOM 0 HG1 THR A 53 -21.038 3.715 14.100 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.725 1.430 13.933 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.645 0.325 13.052 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.166 0.953 14.647 1.00 1.21 H new ATOM 811 N VAL A 54 -16.865 3.092 14.149 1.00 50.04 N ATOM 812 CA VAL A 54 -16.034 3.234 15.338 1.00 0.11 C ATOM 813 C VAL A 54 -16.023 4.677 15.833 1.00 5.22 C ATOM 814 O VAL A 54 -16.052 5.617 15.038 1.00 64.20 O ATOM 815 CB VAL A 54 -14.586 2.783 15.070 1.00 41.40 C ATOM 816 CG1 VAL A 54 -13.723 2.995 16.304 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.555 1.327 14.630 1.00 22.45 C ATOM 0 H VAL A 54 -16.719 3.814 13.444 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.469 2.593 16.105 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.178 3.391 14.263 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.704 2.671 16.095 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -13.720 4.052 16.569 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -14.126 2.414 17.134 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.524 1.025 14.445 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -14.982 0.701 15.414 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.137 1.211 13.716 1.00 22.45 H new ATOM 827 N THR A 55 -15.979 4.845 17.151 1.00 24.12 N ATOM 828 CA THR A 55 -15.965 6.173 17.751 1.00 51.40 C ATOM 829 C THR A 55 -14.645 6.437 18.468 1.00 1.44 C ATOM 830 O THR A 55 -14.432 5.971 19.587 1.00 14.42 O ATOM 831 CB THR A 55 -17.122 6.350 18.750 1.00 32.05 C ATOM 832 OG1 THR A 55 -18.289 5.670 18.274 1.00 2.33 O ATOM 833 CG2 THR A 55 -17.438 7.824 18.958 1.00 20.14 C ATOM 0 H THR A 55 -15.952 4.078 17.823 1.00 24.12 H new ATOM 0 HA THR A 55 -16.084 6.889 16.938 1.00 51.40 H new ATOM 0 HB THR A 55 -16.816 5.922 19.705 1.00 32.05 H new ATOM 0 HG1 THR A 55 -19.020 5.786 18.916 1.00 2.33 H new ATOM 0 HG21 THR A 55 -18.259 7.923 19.668 1.00 20.14 H new ATOM 0 HG22 THR A 55 -16.557 8.333 19.348 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.725 8.272 18.007 1.00 20.14 H new ATOM 841 N GLU A 56 -13.763 7.188 17.816 1.00 31.22 N ATOM 842 CA GLU A 56 -12.465 7.515 18.393 1.00 32.51 C ATOM 843 C GLU A 56 -12.619 8.451 19.588 1.00 42.31 C ATOM 844 O GLU A 56 -11.667 9.116 19.994 1.00 65.50 O ATOM 845 CB GLU A 56 -11.561 8.159 17.339 1.00 43.41 C ATOM 846 CG GLU A 56 -10.722 7.159 16.562 1.00 11.32 C ATOM 847 CD GLU A 56 -9.516 6.677 17.345 1.00 22.31 C ATOM 848 OE1 GLU A 56 -8.446 7.314 17.237 1.00 40.24 O ATOM 849 OE2 GLU A 56 -9.640 5.664 18.063 1.00 43.53 O1- ATOM 0 H GLU A 56 -13.924 7.581 16.889 1.00 31.22 H new ATOM 0 HA GLU A 56 -12.006 6.588 18.738 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -12.178 8.724 16.640 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -10.899 8.873 17.828 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -11.341 6.303 16.292 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -10.387 7.617 15.631 1.00 11.32 H new