USER MOD reduce.3.24.130724 H: found=0, std=0, add=550, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 553 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 25 MET CE :methyl -165:sc= -0.791 (180deg=-1.14) USER MOD Set 1.2: A 40 CYS SG : rot 170:sc= -1.03 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -142:sc= 0 (180deg=-1.08) USER MOD Single : A 6 TYR OH : rot 57:sc= -1.17 USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= 0.138 (180deg=0.0616) USER MOD Single : A 10 ASN : amide:sc= -6.94! C(o=-6.9!,f=-8.4!) USER MOD Single : A 11 THR OG1 : rot -113:sc= 1.26 USER MOD Single : A 17 TYR OH : rot 15:sc= -0.393 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00409 USER MOD Single : A 22 SER OG : rot -83:sc= 0.174 USER MOD Single : A 24 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.25) USER MOD Single : A 26 GLN : amide:sc= -2.3 X(o=-2.3,f=-2.6!) USER MOD Single : A 27 THR OG1 : rot 83:sc= 1.31 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.6!) USER MOD Single : A 53 SER OG : rot 170:sc= 0.223 USER MOD Single : A 54 LYS NZ :NH3+ -121:sc= 0.0627 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : B 63 SER OG : rot 180:sc= 0 USER MOD Single : B 64 HIS : no HD1:sc= -0.152 K(o=-0.15,f=-1.2) USER MOD Single : B 71 HIS : no HD1:sc= -5.87! K(o=-5.9!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.452 13.706 -0.272 1.00 0.00 N ATOM 2 CA ASP A 1 -3.779 13.950 0.352 1.00 0.00 C ATOM 3 C ASP A 1 -4.462 12.638 0.726 1.00 0.00 C ATOM 4 O ASP A 1 -4.621 12.324 1.906 1.00 0.00 O ATOM 5 CB ASP A 1 -4.645 14.735 -0.635 1.00 0.00 C ATOM 6 CG ASP A 1 -5.997 15.100 -0.055 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.096 15.234 1.183 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.957 15.253 -0.839 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.011 14.616 -0.516 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.843 13.194 0.397 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.573 13.138 -1.134 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.643 14.522 1.270 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.122 15.645 -0.930 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.788 14.143 -1.539 1.00 0.00 H new ATOM 15 N VAL A 2 -4.867 11.877 -0.286 1.00 0.00 N ATOM 16 CA VAL A 2 -5.535 10.601 -0.064 1.00 0.00 C ATOM 17 C VAL A 2 -4.584 9.580 0.552 1.00 0.00 C ATOM 18 O VAL A 2 -3.654 9.109 -0.102 1.00 0.00 O ATOM 19 CB VAL A 2 -6.104 10.028 -1.376 1.00 0.00 C ATOM 20 CG1 VAL A 2 -6.996 8.829 -1.093 1.00 0.00 C ATOM 21 CG2 VAL A 2 -6.865 11.098 -2.143 1.00 0.00 C ATOM 0 H VAL A 2 -4.744 12.123 -1.268 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.356 10.792 0.627 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.271 9.695 -1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.389 8.438 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.416 8.054 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.824 9.134 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.259 10.673 -3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.689 11.466 -1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.193 11.923 -2.381 1.00 0.00 H new ATOM 31 N MET A 3 -4.825 9.242 1.815 1.00 0.00 N ATOM 32 CA MET A 3 -3.992 8.274 2.521 1.00 0.00 C ATOM 33 C MET A 3 -4.494 6.854 2.285 1.00 0.00 C ATOM 34 O MET A 3 -5.696 6.623 2.157 1.00 0.00 O ATOM 35 CB MET A 3 -3.976 8.581 4.020 1.00 0.00 C ATOM 36 CG MET A 3 -3.803 10.057 4.337 1.00 0.00 C ATOM 37 SD MET A 3 -3.206 10.341 6.014 1.00 0.00 S ATOM 38 CE MET A 3 -1.435 10.322 5.751 1.00 0.00 C ATOM 0 H MET A 3 -5.590 9.624 2.371 1.00 0.00 H new ATOM 0 HA MET A 3 -2.977 8.351 2.132 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.907 8.229 4.464 1.00 0.00 H new ATOM 0 HB3 MET A 3 -3.167 8.020 4.489 1.00 0.00 H new ATOM 0 HG2 MET A 3 -3.103 10.498 3.627 1.00 0.00 H new ATOM 0 HG3 MET A 3 -4.757 10.568 4.204 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.948 9.825 6.590 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.210 9.784 4.830 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.068 11.345 5.672 1.00 0.00 H new ATOM 48 N TRP A 4 -3.565 5.904 2.224 1.00 0.00 N ATOM 49 CA TRP A 4 -3.919 4.505 2.000 1.00 0.00 C ATOM 50 C TRP A 4 -3.202 3.594 2.990 1.00 0.00 C ATOM 51 O TRP A 4 -2.553 4.063 3.922 1.00 0.00 O ATOM 52 CB TRP A 4 -3.565 4.094 0.568 1.00 0.00 C ATOM 53 CG TRP A 4 -4.439 4.731 -0.466 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.464 6.049 -0.814 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.415 4.078 -1.286 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.397 6.258 -1.802 1.00 0.00 N ATOM 57 CE2 TRP A 4 -5.994 5.063 -2.108 1.00 0.00 C ATOM 58 CE3 TRP A 4 -5.855 2.756 -1.407 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -6.989 4.769 -3.035 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -6.844 2.465 -2.328 1.00 0.00 C ATOM 61 CH2 TRP A 4 -7.401 3.468 -3.132 1.00 0.00 C ATOM 0 H TRP A 4 -2.565 6.076 2.326 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.993 4.400 2.151 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.527 4.358 0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.641 3.010 0.480 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.842 6.816 -0.378 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.610 7.156 -2.236 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.430 1.977 -0.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.421 5.540 -3.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.193 1.448 -2.429 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.172 3.209 -3.843 1.00 0.00 H new ATOM 72 N GLU A 5 -3.322 2.288 2.775 1.00 0.00 N ATOM 73 CA GLU A 5 -2.682 1.302 3.636 1.00 0.00 C ATOM 74 C GLU A 5 -2.285 0.075 2.820 1.00 0.00 C ATOM 75 O GLU A 5 -2.777 -0.120 1.712 1.00 0.00 O ATOM 76 CB GLU A 5 -3.619 0.894 4.778 1.00 0.00 C ATOM 77 CG GLU A 5 -4.819 0.074 4.327 1.00 0.00 C ATOM 78 CD GLU A 5 -4.896 -1.276 5.014 1.00 0.00 C ATOM 79 OE1 GLU A 5 -4.033 -2.134 4.736 1.00 0.00 O ATOM 80 OE2 GLU A 5 -5.821 -1.474 5.830 1.00 0.00 O ATOM 0 H GLU A 5 -3.860 1.887 2.007 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.786 1.748 4.067 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.053 0.319 5.511 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.974 1.793 5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.733 0.633 4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.768 -0.074 3.248 1.00 0.00 H new ATOM 87 N TYR A 6 -1.401 -0.748 3.370 1.00 0.00 N ATOM 88 CA TYR A 6 -0.956 -1.954 2.681 1.00 0.00 C ATOM 89 C TYR A 6 -0.538 -3.037 3.677 1.00 0.00 C ATOM 90 O TYR A 6 0.148 -2.761 4.664 1.00 0.00 O ATOM 91 CB TYR A 6 0.196 -1.634 1.714 1.00 0.00 C ATOM 92 CG TYR A 6 1.581 -1.709 2.329 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.188 -2.935 2.574 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.280 -0.555 2.658 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.451 -3.008 3.130 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.543 -0.619 3.214 1.00 0.00 C ATOM 97 CZ TYR A 6 4.124 -1.848 3.448 1.00 0.00 C ATOM 98 OH TYR A 6 5.382 -1.917 4.001 1.00 0.00 O ATOM 0 H TYR A 6 -0.979 -0.604 4.287 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.796 -2.337 2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.149 -2.326 0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.046 -0.632 1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.664 -3.846 2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.828 0.409 2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.908 -3.969 3.314 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.073 0.288 3.464 1.00 0.00 H new ATOM 0 HH TYR A 6 5.972 -2.430 3.409 1.00 0.00 H new ATOM 108 N LYS A 7 -0.951 -4.269 3.401 1.00 0.00 N ATOM 109 CA LYS A 7 -0.620 -5.404 4.253 1.00 0.00 C ATOM 110 C LYS A 7 -0.051 -6.541 3.409 1.00 0.00 C ATOM 111 O LYS A 7 -0.641 -6.933 2.402 1.00 0.00 O ATOM 112 CB LYS A 7 -1.857 -5.878 5.021 1.00 0.00 C ATOM 113 CG LYS A 7 -1.599 -7.081 5.914 1.00 0.00 C ATOM 114 CD LYS A 7 -2.880 -7.569 6.574 1.00 0.00 C ATOM 115 CE LYS A 7 -3.493 -6.503 7.469 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.885 -6.168 7.059 1.00 0.00 N ATOM 0 H LYS A 7 -1.519 -4.507 2.588 1.00 0.00 H new ATOM 0 HA LYS A 7 0.133 -5.090 4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.231 -5.057 5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.643 -6.128 4.308 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.162 -7.887 5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.871 -6.817 6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.598 -7.857 5.806 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.669 -8.461 7.163 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.493 -6.852 8.502 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.878 -5.604 7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.387 -5.732 7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.861 -5.502 6.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.381 -7.036 6.771 1.00 0.00 H new ATOM 130 N TRP A 8 1.102 -7.057 3.817 1.00 0.00 N ATOM 131 CA TRP A 8 1.757 -8.135 3.087 1.00 0.00 C ATOM 132 C TRP A 8 0.897 -9.394 3.072 1.00 0.00 C ATOM 133 O TRP A 8 0.557 -9.913 2.008 1.00 0.00 O ATOM 134 CB TRP A 8 3.119 -8.444 3.710 1.00 0.00 C ATOM 135 CG TRP A 8 4.195 -7.483 3.302 1.00 0.00 C ATOM 136 CD1 TRP A 8 4.955 -6.705 4.128 1.00 0.00 C ATOM 137 CD2 TRP A 8 4.632 -7.201 1.968 1.00 0.00 C ATOM 138 NE1 TRP A 8 5.840 -5.958 3.388 1.00 0.00 N ATOM 139 CE2 TRP A 8 5.662 -6.245 2.060 1.00 0.00 C ATOM 140 CE3 TRP A 8 4.255 -7.665 0.704 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.317 -5.746 0.937 1.00 0.00 C ATOM 142 CZ3 TRP A 8 4.906 -7.168 -0.409 1.00 0.00 C ATOM 143 CH2 TRP A 8 5.928 -6.219 -0.286 1.00 0.00 C ATOM 0 H TRP A 8 1.603 -6.746 4.650 1.00 0.00 H new ATOM 0 HA TRP A 8 1.898 -7.805 2.058 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.024 -8.431 4.796 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.418 -9.453 3.428 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.873 -6.680 5.205 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.519 -5.297 3.766 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.469 -8.399 0.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.104 -5.012 1.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.622 -7.518 -1.390 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.419 -5.853 -1.175 1.00 0.00 H new ATOM 154 N GLU A 9 0.553 -9.884 4.256 1.00 0.00 N ATOM 155 CA GLU A 9 -0.263 -11.088 4.375 1.00 0.00 C ATOM 156 C GLU A 9 -1.674 -10.747 4.840 1.00 0.00 C ATOM 157 O GLU A 9 -1.858 -9.969 5.775 1.00 0.00 O ATOM 158 CB GLU A 9 0.381 -12.076 5.349 1.00 0.00 C ATOM 159 CG GLU A 9 1.833 -12.389 5.027 1.00 0.00 C ATOM 160 CD GLU A 9 2.794 -11.814 6.050 1.00 0.00 C ATOM 161 OE1 GLU A 9 2.954 -12.428 7.125 1.00 0.00 O ATOM 162 OE2 GLU A 9 3.385 -10.748 5.775 1.00 0.00 O ATOM 0 H GLU A 9 0.825 -9.468 5.147 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.325 -11.549 3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.321 -11.669 6.359 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.192 -13.003 5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.965 -13.470 4.977 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.077 -11.992 4.042 1.00 0.00 H new ATOM 169 N ASN A 10 -2.667 -11.336 4.182 1.00 0.00 N ATOM 170 CA ASN A 10 -4.063 -11.096 4.529 1.00 0.00 C ATOM 171 C ASN A 10 -4.474 -11.933 5.737 1.00 0.00 C ATOM 172 O ASN A 10 -5.403 -12.738 5.662 1.00 0.00 O ATOM 173 CB ASN A 10 -4.970 -11.415 3.337 1.00 0.00 C ATOM 174 CG ASN A 10 -4.416 -10.888 2.028 1.00 0.00 C ATOM 175 OD1 ASN A 10 -3.685 -9.898 2.004 1.00 0.00 O ATOM 176 ND2 ASN A 10 -4.762 -11.550 0.930 1.00 0.00 N ATOM 0 H ASN A 10 -2.531 -11.983 3.405 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.172 -10.042 4.786 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.102 -12.495 3.264 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.956 -10.985 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.419 -11.243 0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.370 -12.366 0.997 1.00 0.00 H new ATOM 183 N THR A 11 -3.772 -11.742 6.849 1.00 0.00 N ATOM 184 CA THR A 11 -4.057 -12.481 8.071 1.00 0.00 C ATOM 185 C THR A 11 -4.508 -11.542 9.183 1.00 0.00 C ATOM 186 O THR A 11 -4.621 -10.332 8.982 1.00 0.00 O ATOM 187 CB THR A 11 -2.817 -13.253 8.524 1.00 0.00 C ATOM 188 OG1 THR A 11 -1.986 -12.443 9.337 1.00 0.00 O ATOM 189 CG2 THR A 11 -1.974 -13.764 7.378 1.00 0.00 C ATOM 0 H THR A 11 -3.000 -11.080 6.928 1.00 0.00 H new ATOM 0 HA THR A 11 -4.863 -13.183 7.859 1.00 0.00 H new ATOM 0 HB THR A 11 -3.203 -14.107 9.080 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.143 -12.266 8.869 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.112 -14.302 7.772 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.569 -14.436 6.760 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.632 -12.923 6.774 1.00 0.00 H new ATOM 197 N GLY A 12 -4.749 -12.106 10.360 1.00 0.00 N ATOM 198 CA GLY A 12 -5.166 -11.305 11.494 1.00 0.00 C ATOM 199 C GLY A 12 -3.990 -10.864 12.347 1.00 0.00 C ATOM 200 O GLY A 12 -4.170 -10.205 13.371 1.00 0.00 O ATOM 0 H GLY A 12 -4.663 -13.105 10.549 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.704 -10.427 11.138 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.862 -11.879 12.106 1.00 0.00 H new ATOM 204 N ASP A 13 -2.780 -11.231 11.924 1.00 0.00 N ATOM 205 CA ASP A 13 -1.570 -10.873 12.654 1.00 0.00 C ATOM 206 C ASP A 13 -0.668 -9.970 11.816 1.00 0.00 C ATOM 207 O ASP A 13 0.089 -9.164 12.358 1.00 0.00 O ATOM 208 CB ASP A 13 -0.807 -12.134 13.064 1.00 0.00 C ATOM 209 CG ASP A 13 -1.380 -12.776 14.312 1.00 0.00 C ATOM 210 OD1 ASP A 13 -0.963 -12.389 15.424 1.00 0.00 O ATOM 211 OD2 ASP A 13 -2.246 -13.666 14.177 1.00 0.00 O ATOM 0 H ASP A 13 -2.615 -11.777 11.078 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.867 -10.325 13.548 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.832 -12.853 12.245 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.240 -11.882 13.236 1.00 0.00 H new ATOM 216 N ALA A 14 -0.749 -10.110 10.492 1.00 0.00 N ATOM 217 CA ALA A 14 0.065 -9.306 9.582 1.00 0.00 C ATOM 218 C ALA A 14 0.069 -7.835 9.989 1.00 0.00 C ATOM 219 O ALA A 14 -0.938 -7.308 10.461 1.00 0.00 O ATOM 220 CB ALA A 14 -0.438 -9.453 8.154 1.00 0.00 C ATOM 0 H ALA A 14 -1.370 -10.772 10.027 1.00 0.00 H new ATOM 0 HA ALA A 14 1.090 -9.673 9.639 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.177 -8.849 7.487 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.379 -10.499 7.853 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.473 -9.117 8.096 1.00 0.00 H new ATOM 226 N GLU A 15 1.208 -7.176 9.799 1.00 0.00 N ATOM 227 CA GLU A 15 1.341 -5.769 10.142 1.00 0.00 C ATOM 228 C GLU A 15 0.327 -4.932 9.374 1.00 0.00 C ATOM 229 O GLU A 15 -0.490 -5.463 8.622 1.00 0.00 O ATOM 230 CB GLU A 15 2.759 -5.279 9.841 1.00 0.00 C ATOM 231 CG GLU A 15 3.759 -5.599 10.941 1.00 0.00 C ATOM 232 CD GLU A 15 3.722 -4.594 12.076 1.00 0.00 C ATOM 233 OE1 GLU A 15 3.129 -3.511 11.891 1.00 0.00 O ATOM 234 OE2 GLU A 15 4.286 -4.891 13.150 1.00 0.00 O ATOM 0 H GLU A 15 2.051 -7.597 9.409 1.00 0.00 H new ATOM 0 HA GLU A 15 1.148 -5.658 11.209 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.100 -5.729 8.909 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.736 -4.201 9.684 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.553 -6.594 11.335 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.763 -5.626 10.517 1.00 0.00 H new ATOM 241 N LEU A 16 0.383 -3.622 9.570 1.00 0.00 N ATOM 242 CA LEU A 16 -0.534 -2.713 8.896 1.00 0.00 C ATOM 243 C LEU A 16 0.159 -1.408 8.522 1.00 0.00 C ATOM 244 O LEU A 16 0.075 -0.418 9.248 1.00 0.00 O ATOM 245 CB LEU A 16 -1.742 -2.423 9.786 1.00 0.00 C ATOM 246 CG LEU A 16 -3.039 -2.111 9.037 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.829 -0.964 8.061 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.541 -3.348 8.307 1.00 0.00 C ATOM 0 H LEU A 16 1.053 -3.165 10.189 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.871 -3.197 7.979 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.912 -3.284 10.433 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.503 -1.580 10.434 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.793 -1.809 9.764 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.762 -0.756 7.537 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.514 -0.075 8.607 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.060 -1.238 7.338 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.464 -3.109 7.779 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.789 -3.678 7.591 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.730 -4.144 9.027 1.00 0.00 H new ATOM 260 N TYR A 17 0.832 -1.412 7.378 1.00 0.00 N ATOM 261 CA TYR A 17 1.528 -0.226 6.896 1.00 0.00 C ATOM 262 C TYR A 17 0.772 0.379 5.724 1.00 0.00 C ATOM 263 O TYR A 17 -0.305 -0.092 5.373 1.00 0.00 O ATOM 264 CB TYR A 17 2.951 -0.577 6.463 1.00 0.00 C ATOM 265 CG TYR A 17 3.732 -1.354 7.497 1.00 0.00 C ATOM 266 CD1 TYR A 17 4.147 -0.754 8.679 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.056 -2.689 7.290 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.863 -1.462 9.625 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.770 -3.404 8.231 1.00 0.00 C ATOM 270 CZ TYR A 17 5.172 -2.786 9.397 1.00 0.00 C ATOM 271 OH TYR A 17 5.885 -3.495 10.337 1.00 0.00 O ATOM 0 H TYR A 17 0.910 -2.224 6.766 1.00 0.00 H new ATOM 0 HA TYR A 17 1.577 0.499 7.708 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.907 -1.159 5.542 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.488 0.343 6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.906 0.283 8.862 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.744 -3.176 6.378 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.179 -0.981 10.539 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.012 -4.442 8.055 1.00 0.00 H new ATOM 0 HH TYR A 17 5.886 -3.005 11.185 1.00 0.00 H new ATOM 281 N GLY A 18 1.340 1.415 5.114 1.00 0.00 N ATOM 282 CA GLY A 18 0.697 2.039 3.979 1.00 0.00 C ATOM 283 C GLY A 18 0.064 3.400 4.255 1.00 0.00 C ATOM 284 O GLY A 18 -0.223 4.127 3.303 1.00 0.00 O ATOM 0 H GLY A 18 2.231 1.830 5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.433 2.154 3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.075 1.367 3.605 1.00 0.00 H new ATOM 288 N PRO A 19 -0.182 3.798 5.529 1.00 0.00 N ATOM 289 CA PRO A 19 -0.795 5.096 5.840 1.00 0.00 C ATOM 290 C PRO A 19 -0.271 6.230 4.959 1.00 0.00 C ATOM 291 O PRO A 19 -0.962 7.223 4.732 1.00 0.00 O ATOM 292 CB PRO A 19 -0.395 5.319 7.293 1.00 0.00 C ATOM 293 CG PRO A 19 -0.338 3.949 7.873 1.00 0.00 C ATOM 294 CD PRO A 19 0.103 3.031 6.760 1.00 0.00 C ATOM 0 HA PRO A 19 -1.871 5.091 5.666 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.569 5.823 7.367 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.122 5.942 7.815 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.361 3.910 8.708 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.313 3.650 8.259 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.162 2.786 6.841 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.445 2.089 6.779 1.00 0.00 H new ATOM 302 N PHE A 20 0.954 6.066 4.465 1.00 0.00 N ATOM 303 CA PHE A 20 1.590 7.061 3.600 1.00 0.00 C ATOM 304 C PHE A 20 0.611 7.598 2.555 1.00 0.00 C ATOM 305 O PHE A 20 -0.455 7.021 2.329 1.00 0.00 O ATOM 306 CB PHE A 20 2.812 6.454 2.897 1.00 0.00 C ATOM 307 CG PHE A 20 3.561 5.455 3.737 1.00 0.00 C ATOM 308 CD1 PHE A 20 4.511 5.875 4.653 1.00 0.00 C ATOM 309 CD2 PHE A 20 3.306 4.097 3.614 1.00 0.00 C ATOM 310 CE1 PHE A 20 5.195 4.959 5.430 1.00 0.00 C ATOM 311 CE2 PHE A 20 3.986 3.178 4.389 1.00 0.00 C ATOM 312 CZ PHE A 20 4.931 3.611 5.298 1.00 0.00 C ATOM 0 H PHE A 20 1.532 5.246 4.650 1.00 0.00 H new ATOM 0 HA PHE A 20 1.909 7.891 4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.487 5.969 1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.492 7.257 2.612 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.720 6.929 4.761 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.567 3.755 2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.935 5.298 6.140 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.779 2.123 4.284 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.464 2.895 5.906 1.00 0.00 H new ATOM 322 N THR A 21 0.983 8.707 1.924 1.00 0.00 N ATOM 323 CA THR A 21 0.146 9.330 0.903 1.00 0.00 C ATOM 324 C THR A 21 0.037 8.443 -0.330 1.00 0.00 C ATOM 325 O THR A 21 0.984 7.741 -0.686 1.00 0.00 O ATOM 326 CB THR A 21 0.719 10.693 0.513 1.00 0.00 C ATOM 327 OG1 THR A 21 2.098 10.589 0.208 1.00 0.00 O ATOM 328 CG2 THR A 21 0.566 11.738 1.597 1.00 0.00 C ATOM 0 H THR A 21 1.861 9.194 2.102 1.00 0.00 H new ATOM 0 HA THR A 21 -0.852 9.464 1.319 1.00 0.00 H new ATOM 0 HB THR A 21 0.145 11.009 -0.358 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.445 11.471 -0.041 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.993 12.681 1.256 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.492 11.878 1.821 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.086 11.408 2.496 1.00 0.00 H new ATOM 336 N SER A 22 -1.121 8.486 -0.988 1.00 0.00 N ATOM 337 CA SER A 22 -1.344 7.692 -2.194 1.00 0.00 C ATOM 338 C SER A 22 -0.168 7.846 -3.151 1.00 0.00 C ATOM 339 O SER A 22 0.168 6.928 -3.900 1.00 0.00 O ATOM 340 CB SER A 22 -2.639 8.123 -2.885 1.00 0.00 C ATOM 341 OG SER A 22 -2.754 9.535 -2.921 1.00 0.00 O ATOM 0 H SER A 22 -1.916 9.060 -0.707 1.00 0.00 H new ATOM 0 HA SER A 22 -1.432 6.644 -1.906 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.662 7.727 -3.900 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.494 7.699 -2.358 1.00 0.00 H new ATOM 0 HG SER A 22 -3.119 9.855 -2.070 1.00 0.00 H new ATOM 347 N ALA A 23 0.459 9.015 -3.103 1.00 0.00 N ATOM 348 CA ALA A 23 1.608 9.308 -3.944 1.00 0.00 C ATOM 349 C ALA A 23 2.777 8.401 -3.586 1.00 0.00 C ATOM 350 O ALA A 23 3.454 7.864 -4.464 1.00 0.00 O ATOM 351 CB ALA A 23 2.001 10.768 -3.787 1.00 0.00 C ATOM 0 H ALA A 23 0.187 9.779 -2.485 1.00 0.00 H new ATOM 0 HA ALA A 23 1.340 9.123 -4.984 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.863 10.983 -4.419 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.166 11.403 -4.083 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.256 10.966 -2.746 1.00 0.00 H new ATOM 357 N GLN A 24 3.005 8.230 -2.288 1.00 0.00 N ATOM 358 CA GLN A 24 4.087 7.383 -1.807 1.00 0.00 C ATOM 359 C GLN A 24 3.768 5.914 -2.057 1.00 0.00 C ATOM 360 O GLN A 24 4.665 5.100 -2.275 1.00 0.00 O ATOM 361 CB GLN A 24 4.333 7.624 -0.317 1.00 0.00 C ATOM 362 CG GLN A 24 5.772 7.382 0.106 1.00 0.00 C ATOM 363 CD GLN A 24 6.751 8.300 -0.598 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.587 9.520 -0.597 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.777 7.715 -1.206 1.00 0.00 N ATOM 0 H GLN A 24 2.453 8.668 -1.550 1.00 0.00 H new ATOM 0 HA GLN A 24 4.993 7.640 -2.356 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.058 8.650 -0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.678 6.972 0.261 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.858 7.523 1.183 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.038 6.346 -0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.873 6.700 -1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.469 8.281 -1.698 1.00 0.00 H new ATOM 374 N MET A 25 2.481 5.588 -2.037 1.00 0.00 N ATOM 375 CA MET A 25 2.035 4.221 -2.274 1.00 0.00 C ATOM 376 C MET A 25 2.179 3.869 -3.749 1.00 0.00 C ATOM 377 O MET A 25 2.703 2.812 -4.100 1.00 0.00 O ATOM 378 CB MET A 25 0.578 4.047 -1.838 1.00 0.00 C ATOM 379 CG MET A 25 0.401 3.915 -0.334 1.00 0.00 C ATOM 380 SD MET A 25 1.322 2.526 0.358 1.00 0.00 S ATOM 381 CE MET A 25 0.910 1.227 -0.805 1.00 0.00 C ATOM 0 H MET A 25 1.728 6.252 -1.859 1.00 0.00 H new ATOM 0 HA MET A 25 2.659 3.549 -1.684 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.001 4.901 -2.189 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.167 3.161 -2.322 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.726 4.837 0.148 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.658 3.793 -0.107 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.176 0.260 -0.379 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.160 1.250 -1.012 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.463 1.380 -1.732 1.00 0.00 H new ATOM 391 N GLN A 26 1.716 4.770 -4.610 1.00 0.00 N ATOM 392 CA GLN A 26 1.796 4.568 -6.051 1.00 0.00 C ATOM 393 C GLN A 26 3.245 4.344 -6.479 1.00 0.00 C ATOM 394 O GLN A 26 3.527 3.509 -7.338 1.00 0.00 O ATOM 395 CB GLN A 26 1.199 5.778 -6.783 1.00 0.00 C ATOM 396 CG GLN A 26 1.508 5.826 -8.273 1.00 0.00 C ATOM 397 CD GLN A 26 0.763 4.767 -9.065 1.00 0.00 C ATOM 398 OE1 GLN A 26 -0.124 5.082 -9.859 1.00 0.00 O ATOM 399 NE2 GLN A 26 1.119 3.505 -8.855 1.00 0.00 N ATOM 0 H GLN A 26 1.280 5.650 -4.333 1.00 0.00 H new ATOM 0 HA GLN A 26 1.221 3.680 -6.315 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.117 5.771 -6.649 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.573 6.690 -6.317 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.250 6.811 -8.661 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.580 5.696 -8.421 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.859 3.288 -8.188 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.652 2.752 -9.361 1.00 0.00 H new ATOM 408 N THR A 27 4.159 5.093 -5.870 1.00 0.00 N ATOM 409 CA THR A 27 5.576 4.972 -6.186 1.00 0.00 C ATOM 410 C THR A 27 6.084 3.572 -5.856 1.00 0.00 C ATOM 411 O THR A 27 6.566 2.853 -6.732 1.00 0.00 O ATOM 412 CB THR A 27 6.385 6.015 -5.414 1.00 0.00 C ATOM 413 OG1 THR A 27 5.805 7.300 -5.548 1.00 0.00 O ATOM 414 CG2 THR A 27 7.825 6.111 -5.868 1.00 0.00 C ATOM 0 H THR A 27 3.943 5.789 -5.156 1.00 0.00 H new ATOM 0 HA THR A 27 5.702 5.146 -7.255 1.00 0.00 H new ATOM 0 HB THR A 27 6.370 5.682 -4.376 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.075 7.398 -4.902 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.342 6.869 -5.280 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.315 5.147 -5.730 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.857 6.386 -6.922 1.00 0.00 H new ATOM 422 N TRP A 28 5.969 3.191 -4.588 1.00 0.00 N ATOM 423 CA TRP A 28 6.411 1.878 -4.139 1.00 0.00 C ATOM 424 C TRP A 28 5.711 0.773 -4.924 1.00 0.00 C ATOM 425 O TRP A 28 6.343 -0.189 -5.361 1.00 0.00 O ATOM 426 CB TRP A 28 6.138 1.718 -2.644 1.00 0.00 C ATOM 427 CG TRP A 28 7.103 2.475 -1.783 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.454 2.575 -1.957 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.792 3.241 -0.613 1.00 0.00 C ATOM 430 NE1 TRP A 28 9.001 3.356 -0.967 1.00 0.00 N ATOM 431 CE2 TRP A 28 8.001 3.775 -0.130 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.608 3.527 0.073 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.060 4.578 1.007 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.667 4.324 1.201 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.886 4.842 1.658 1.00 0.00 C ATOM 0 H TRP A 28 5.572 3.776 -3.852 1.00 0.00 H new ATOM 0 HA TRP A 28 7.483 1.795 -4.316 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.125 2.057 -2.428 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.182 0.660 -2.384 1.00 0.00 H new ATOM 0 HD1 TRP A 28 9.011 2.108 -2.756 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.990 3.586 -0.871 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.664 3.132 -0.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.999 4.978 1.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.758 4.551 1.739 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.899 5.462 2.542 1.00 0.00 H new ATOM 446 N VAL A 29 4.404 0.923 -5.104 1.00 0.00 N ATOM 447 CA VAL A 29 3.614 -0.055 -5.841 1.00 0.00 C ATOM 448 C VAL A 29 4.005 -0.072 -7.317 1.00 0.00 C ATOM 449 O VAL A 29 3.978 -1.118 -7.965 1.00 0.00 O ATOM 450 CB VAL A 29 2.105 0.241 -5.719 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.287 -0.762 -6.518 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.679 0.239 -4.259 1.00 0.00 C ATOM 0 H VAL A 29 3.868 1.715 -4.749 1.00 0.00 H new ATOM 0 HA VAL A 29 3.820 -1.032 -5.403 1.00 0.00 H new ATOM 0 HB VAL A 29 1.919 1.232 -6.132 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.227 -0.531 -6.415 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.570 -0.707 -7.569 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.477 -1.768 -6.143 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.612 0.449 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.885 -0.738 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.235 1.004 -3.717 1.00 0.00 H new ATOM 462 N SER A 30 4.365 1.095 -7.842 1.00 0.00 N ATOM 463 CA SER A 30 4.757 1.216 -9.241 1.00 0.00 C ATOM 464 C SER A 30 6.228 0.859 -9.433 1.00 0.00 C ATOM 465 O SER A 30 6.591 0.184 -10.396 1.00 0.00 O ATOM 466 CB SER A 30 4.498 2.638 -9.743 1.00 0.00 C ATOM 467 OG SER A 30 4.708 2.731 -11.142 1.00 0.00 O ATOM 0 H SER A 30 4.393 1.970 -7.319 1.00 0.00 H new ATOM 0 HA SER A 30 4.155 0.515 -9.820 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.475 2.930 -9.505 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.157 3.335 -9.226 1.00 0.00 H new ATOM 0 HG SER A 30 4.535 3.649 -11.439 1.00 0.00 H new ATOM 473 N GLU A 31 7.071 1.318 -8.513 1.00 0.00 N ATOM 474 CA GLU A 31 8.504 1.048 -8.586 1.00 0.00 C ATOM 475 C GLU A 31 8.778 -0.450 -8.671 1.00 0.00 C ATOM 476 O GLU A 31 9.790 -0.875 -9.229 1.00 0.00 O ATOM 477 CB GLU A 31 9.221 1.640 -7.371 1.00 0.00 C ATOM 478 CG GLU A 31 10.695 1.919 -7.613 1.00 0.00 C ATOM 479 CD GLU A 31 11.585 0.773 -7.176 1.00 0.00 C ATOM 480 OE1 GLU A 31 11.182 0.023 -6.262 1.00 0.00 O ATOM 481 OE2 GLU A 31 12.686 0.624 -7.748 1.00 0.00 O ATOM 0 H GLU A 31 6.788 1.878 -7.709 1.00 0.00 H new ATOM 0 HA GLU A 31 8.887 1.519 -9.491 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.726 2.568 -7.084 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.123 0.953 -6.531 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.855 2.114 -8.673 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.983 2.823 -7.076 1.00 0.00 H new ATOM 488 N GLY A 32 7.872 -1.248 -8.115 1.00 0.00 N ATOM 489 CA GLY A 32 8.038 -2.690 -8.142 1.00 0.00 C ATOM 490 C GLY A 32 8.375 -3.270 -6.782 1.00 0.00 C ATOM 491 O GLY A 32 8.672 -4.460 -6.666 1.00 0.00 O ATOM 0 H GLY A 32 7.026 -0.922 -7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.121 -3.150 -8.510 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.829 -2.947 -8.847 1.00 0.00 H new ATOM 495 N TYR A 33 8.332 -2.434 -5.750 1.00 0.00 N ATOM 496 CA TYR A 33 8.637 -2.876 -4.393 1.00 0.00 C ATOM 497 C TYR A 33 7.780 -4.076 -4.001 1.00 0.00 C ATOM 498 O TYR A 33 8.171 -4.877 -3.151 1.00 0.00 O ATOM 499 CB TYR A 33 8.420 -1.732 -3.400 1.00 0.00 C ATOM 500 CG TYR A 33 9.695 -1.025 -3.003 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.459 -1.476 -1.935 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.136 0.095 -3.698 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.626 -0.832 -1.569 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.301 0.744 -3.339 1.00 0.00 C ATOM 505 CZ TYR A 33 12.042 0.277 -2.274 1.00 0.00 C ATOM 506 OH TYR A 33 13.203 0.922 -1.914 1.00 0.00 O ATOM 0 H TYR A 33 8.089 -1.446 -5.827 1.00 0.00 H new ATOM 0 HA TYR A 33 9.684 -3.179 -4.365 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.734 -1.007 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.939 -2.126 -2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.136 -2.345 -1.381 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.558 0.464 -4.533 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.209 -1.196 -0.735 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.630 1.613 -3.890 1.00 0.00 H new ATOM 0 HH TYR A 33 13.354 1.683 -2.513 1.00 0.00 H new ATOM 516 N PHE A 34 6.611 -4.197 -4.623 1.00 0.00 N ATOM 517 CA PHE A 34 5.702 -5.303 -4.336 1.00 0.00 C ATOM 518 C PHE A 34 5.489 -6.166 -5.578 1.00 0.00 C ATOM 519 O PHE A 34 4.485 -6.023 -6.277 1.00 0.00 O ATOM 520 CB PHE A 34 4.353 -4.777 -3.833 1.00 0.00 C ATOM 521 CG PHE A 34 4.454 -3.552 -2.965 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.527 -3.375 -2.105 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.471 -2.576 -3.011 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.618 -2.249 -1.310 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.557 -1.449 -2.217 1.00 0.00 C ATOM 526 CZ PHE A 34 4.631 -1.285 -1.366 1.00 0.00 C ATOM 0 H PHE A 34 6.271 -3.544 -5.328 1.00 0.00 H new ATOM 0 HA PHE A 34 6.156 -5.915 -3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.721 -4.549 -4.692 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.854 -5.567 -3.271 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.301 -4.127 -2.056 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.628 -2.698 -3.675 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.460 -2.123 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.784 -0.696 -2.262 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.699 -0.404 -0.745 1.00 0.00 H new ATOM 536 N PRO A 35 6.434 -7.077 -5.873 1.00 0.00 N ATOM 537 CA PRO A 35 6.344 -7.962 -7.040 1.00 0.00 C ATOM 538 C PRO A 35 5.125 -8.879 -6.986 1.00 0.00 C ATOM 539 O PRO A 35 4.701 -9.419 -8.007 1.00 0.00 O ATOM 540 CB PRO A 35 7.634 -8.790 -6.973 1.00 0.00 C ATOM 541 CG PRO A 35 8.548 -8.020 -6.083 1.00 0.00 C ATOM 542 CD PRO A 35 7.663 -7.314 -5.099 1.00 0.00 C ATOM 0 HA PRO A 35 6.235 -7.394 -7.964 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.442 -9.786 -6.573 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.069 -8.922 -7.964 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.248 -8.683 -5.574 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.142 -7.308 -6.655 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.473 -7.924 -4.216 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.108 -6.381 -4.752 1.00 0.00 H new ATOM 550 N ASP A 36 4.567 -9.057 -5.791 1.00 0.00 N ATOM 551 CA ASP A 36 3.404 -9.915 -5.614 1.00 0.00 C ATOM 552 C ASP A 36 2.165 -9.106 -5.229 1.00 0.00 C ATOM 553 O ASP A 36 1.073 -9.659 -5.098 1.00 0.00 O ATOM 554 CB ASP A 36 3.693 -10.968 -4.544 1.00 0.00 C ATOM 555 CG ASP A 36 2.512 -11.888 -4.295 1.00 0.00 C ATOM 556 OD1 ASP A 36 2.135 -12.634 -5.224 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.964 -11.861 -3.173 1.00 0.00 O ATOM 0 H ASP A 36 4.903 -8.618 -4.934 1.00 0.00 H new ATOM 0 HA ASP A 36 3.201 -10.407 -6.565 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.554 -11.563 -4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.963 -10.470 -3.613 1.00 0.00 H new ATOM 562 N GLY A 37 2.336 -7.800 -5.040 1.00 0.00 N ATOM 563 CA GLY A 37 1.217 -6.958 -4.664 1.00 0.00 C ATOM 564 C GLY A 37 0.931 -7.026 -3.180 1.00 0.00 C ATOM 565 O GLY A 37 1.380 -7.947 -2.498 1.00 0.00 O ATOM 0 H GLY A 37 3.226 -7.313 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.429 -5.926 -4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.330 -7.264 -5.219 1.00 0.00 H new ATOM 569 N VAL A 38 0.188 -6.051 -2.673 1.00 0.00 N ATOM 570 CA VAL A 38 -0.146 -6.012 -1.258 1.00 0.00 C ATOM 571 C VAL A 38 -1.605 -5.631 -1.040 1.00 0.00 C ATOM 572 O VAL A 38 -2.254 -5.078 -1.927 1.00 0.00 O ATOM 573 CB VAL A 38 0.755 -5.022 -0.499 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.157 -5.589 -0.344 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.798 -3.679 -1.212 1.00 0.00 C ATOM 0 H VAL A 38 -0.193 -5.279 -3.220 1.00 0.00 H new ATOM 0 HA VAL A 38 0.019 -7.016 -0.868 1.00 0.00 H new ATOM 0 HB VAL A 38 0.333 -4.868 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.780 -4.876 0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.112 -6.525 0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.586 -5.774 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.440 -2.994 -0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.193 -3.814 -2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.209 -3.265 -1.270 1.00 0.00 H new ATOM 585 N TYR A 39 -2.112 -5.930 0.151 1.00 0.00 N ATOM 586 CA TYR A 39 -3.492 -5.620 0.497 1.00 0.00 C ATOM 587 C TYR A 39 -3.661 -4.122 0.718 1.00 0.00 C ATOM 588 O TYR A 39 -3.488 -3.627 1.831 1.00 0.00 O ATOM 589 CB TYR A 39 -3.894 -6.392 1.755 1.00 0.00 C ATOM 590 CG TYR A 39 -4.976 -7.421 1.517 1.00 0.00 C ATOM 591 CD1 TYR A 39 -5.005 -8.169 0.347 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.967 -7.643 2.463 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.992 -9.111 0.127 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.957 -8.583 2.251 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.966 -9.314 1.082 1.00 0.00 C ATOM 596 OH TYR A 39 -7.950 -10.251 0.867 1.00 0.00 O ATOM 0 H TYR A 39 -1.585 -6.388 0.894 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.140 -5.920 -0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.014 -6.890 2.161 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.237 -5.685 2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.244 -8.012 -0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.964 -7.072 3.380 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.001 -9.685 -0.788 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.720 -8.745 2.998 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.557 -10.271 1.636 1.00 0.00 H new ATOM 606 N CYS A 40 -3.988 -3.404 -0.350 1.00 0.00 N ATOM 607 CA CYS A 40 -4.160 -1.959 -0.271 1.00 0.00 C ATOM 608 C CYS A 40 -5.587 -1.579 0.106 1.00 0.00 C ATOM 609 O CYS A 40 -6.549 -2.210 -0.331 1.00 0.00 O ATOM 610 CB CYS A 40 -3.781 -1.306 -1.601 1.00 0.00 C ATOM 611 SG CYS A 40 -2.038 -0.841 -1.725 1.00 0.00 S ATOM 0 H CYS A 40 -4.139 -3.798 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.498 -1.593 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.021 -1.993 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.394 -0.416 -1.745 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.767 -0.497 -2.949 1.00 0.00 H new ATOM 617 N ARG A 41 -5.710 -0.535 0.921 1.00 0.00 N ATOM 618 CA ARG A 41 -7.006 -0.051 1.367 1.00 0.00 C ATOM 619 C ARG A 41 -6.889 1.394 1.852 1.00 0.00 C ATOM 620 O ARG A 41 -5.918 1.760 2.513 1.00 0.00 O ATOM 621 CB ARG A 41 -7.546 -0.955 2.482 1.00 0.00 C ATOM 622 CG ARG A 41 -8.613 -0.305 3.349 1.00 0.00 C ATOM 623 CD ARG A 41 -9.852 -1.177 3.463 1.00 0.00 C ATOM 624 NE ARG A 41 -10.516 -1.350 2.173 1.00 0.00 N ATOM 625 CZ ARG A 41 -11.171 -0.378 1.542 1.00 0.00 C ATOM 626 NH1 ARG A 41 -11.266 0.830 2.083 1.00 0.00 N ATOM 627 NH2 ARG A 41 -11.737 -0.617 0.366 1.00 0.00 N ATOM 0 H ARG A 41 -4.918 -0.006 1.287 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.705 -0.077 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.959 -1.859 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.716 -1.265 3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.208 -0.116 4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.886 0.662 2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.574 -2.152 3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.548 -0.729 4.172 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.475 -2.268 1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.835 1.019 2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.769 1.570 1.594 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.670 -1.544 -0.053 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.239 0.127 -0.119 1.00 0.00 H new ATOM 641 N LYS A 42 -7.883 2.209 1.520 1.00 0.00 N ATOM 642 CA LYS A 42 -7.891 3.607 1.921 1.00 0.00 C ATOM 643 C LYS A 42 -8.195 3.743 3.409 1.00 0.00 C ATOM 644 O LYS A 42 -9.006 2.998 3.959 1.00 0.00 O ATOM 645 CB LYS A 42 -8.922 4.380 1.101 1.00 0.00 C ATOM 646 CG LYS A 42 -8.348 5.005 -0.160 1.00 0.00 C ATOM 647 CD LYS A 42 -9.365 5.899 -0.852 1.00 0.00 C ATOM 648 CE LYS A 42 -9.965 5.222 -2.075 1.00 0.00 C ATOM 649 NZ LYS A 42 -11.454 5.227 -2.038 1.00 0.00 N ATOM 0 H LYS A 42 -8.695 1.923 0.973 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.901 4.024 1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.734 3.707 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.354 5.165 1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.462 5.588 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.028 4.219 -0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.159 6.157 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.887 6.832 -1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.623 5.731 -2.976 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.607 4.194 -2.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.824 4.757 -2.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.782 4.720 -1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.797 6.208 -2.008 1.00 0.00 H new ATOM 663 N LEU A 43 -7.538 4.699 4.054 1.00 0.00 N ATOM 664 CA LEU A 43 -7.734 4.936 5.479 1.00 0.00 C ATOM 665 C LEU A 43 -9.085 5.593 5.739 1.00 0.00 C ATOM 666 O LEU A 43 -9.966 4.999 6.361 1.00 0.00 O ATOM 667 CB LEU A 43 -6.608 5.813 6.031 1.00 0.00 C ATOM 668 CG LEU A 43 -5.226 5.548 5.430 1.00 0.00 C ATOM 669 CD1 LEU A 43 -4.170 6.390 6.122 1.00 0.00 C ATOM 670 CD2 LEU A 43 -4.876 4.071 5.527 1.00 0.00 C ATOM 0 H LEU A 43 -6.864 5.324 3.612 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.716 3.973 5.990 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.866 6.858 5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -6.552 5.669 7.110 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.252 5.828 4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.195 6.186 5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.410 7.446 6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.146 6.143 7.183 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.890 3.902 5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.871 3.766 6.574 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.616 3.485 4.982 1.00 0.00 H new ATOM 682 N ASP A 44 -9.241 6.822 5.260 1.00 0.00 N ATOM 683 CA ASP A 44 -10.485 7.560 5.440 1.00 0.00 C ATOM 684 C ASP A 44 -11.117 7.899 4.088 1.00 0.00 C ATOM 685 O ASP A 44 -10.440 8.404 3.193 1.00 0.00 O ATOM 686 CB ASP A 44 -10.224 8.843 6.228 1.00 0.00 C ATOM 687 CG ASP A 44 -11.480 9.387 6.881 1.00 0.00 C ATOM 688 OD1 ASP A 44 -12.329 9.949 6.157 1.00 0.00 O ATOM 689 OD2 ASP A 44 -11.614 9.252 8.115 1.00 0.00 O ATOM 0 H ASP A 44 -8.521 7.328 4.744 1.00 0.00 H new ATOM 0 HA ASP A 44 -11.179 6.930 5.997 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.474 8.649 6.995 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -9.809 9.598 5.560 1.00 0.00 H new ATOM 694 N PRO A 45 -12.426 7.627 3.917 1.00 0.00 N ATOM 695 CA PRO A 45 -13.271 7.026 4.955 1.00 0.00 C ATOM 696 C PRO A 45 -13.023 5.526 5.107 1.00 0.00 C ATOM 697 O PRO A 45 -12.778 4.828 4.123 1.00 0.00 O ATOM 698 CB PRO A 45 -14.686 7.283 4.441 1.00 0.00 C ATOM 699 CG PRO A 45 -14.544 7.310 2.959 1.00 0.00 C ATOM 700 CD PRO A 45 -13.183 7.892 2.678 1.00 0.00 C ATOM 0 HA PRO A 45 -13.075 7.447 5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.373 6.499 4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.081 8.226 4.819 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.632 6.307 2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.328 7.915 2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -12.716 7.419 1.814 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -13.240 8.959 2.464 1.00 0.00 H new ATOM 708 N PRO A 46 -13.084 5.007 6.347 1.00 0.00 N ATOM 709 CA PRO A 46 -12.864 3.583 6.617 1.00 0.00 C ATOM 710 C PRO A 46 -14.063 2.726 6.223 1.00 0.00 C ATOM 711 O PRO A 46 -15.210 3.088 6.482 1.00 0.00 O ATOM 712 CB PRO A 46 -12.655 3.545 8.129 1.00 0.00 C ATOM 713 CG PRO A 46 -13.440 4.701 8.645 1.00 0.00 C ATOM 714 CD PRO A 46 -13.370 5.765 7.581 1.00 0.00 C ATOM 0 HA PRO A 46 -12.028 3.181 6.044 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -13.007 2.605 8.554 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -11.600 3.636 8.386 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.473 4.414 8.841 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.026 5.064 9.586 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.307 6.317 7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.588 6.494 7.794 1.00 0.00 H new ATOM 722 N GLY A 47 -13.788 1.586 5.595 1.00 0.00 N ATOM 723 CA GLY A 47 -14.850 0.696 5.177 1.00 0.00 C ATOM 724 C GLY A 47 -14.456 -0.765 5.276 1.00 0.00 C ATOM 725 O GLY A 47 -14.468 -1.346 6.361 1.00 0.00 O ATOM 0 H GLY A 47 -12.847 1.265 5.369 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.732 0.874 5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -15.128 0.925 4.148 1.00 0.00 H new ATOM 729 N GLY A 48 -14.107 -1.359 4.140 1.00 0.00 N ATOM 730 CA GLY A 48 -13.712 -2.756 4.123 1.00 0.00 C ATOM 731 C GLY A 48 -13.372 -3.244 2.730 1.00 0.00 C ATOM 732 O GLY A 48 -12.841 -2.491 1.915 1.00 0.00 O ATOM 0 H GLY A 48 -14.090 -0.898 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -12.849 -2.894 4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -14.520 -3.364 4.531 1.00 0.00 H new ATOM 736 N GLN A 49 -13.681 -4.510 2.459 1.00 0.00 N ATOM 737 CA GLN A 49 -13.410 -5.113 1.160 1.00 0.00 C ATOM 738 C GLN A 49 -12.038 -4.711 0.630 1.00 0.00 C ATOM 739 O GLN A 49 -11.923 -3.942 -0.323 1.00 0.00 O ATOM 740 CB GLN A 49 -14.494 -4.727 0.164 1.00 0.00 C ATOM 741 CG GLN A 49 -14.709 -3.228 0.036 1.00 0.00 C ATOM 742 CD GLN A 49 -15.607 -2.866 -1.131 1.00 0.00 C ATOM 743 OE1 GLN A 49 -16.829 -2.998 -1.054 1.00 0.00 O ATOM 744 NE2 GLN A 49 -15.004 -2.408 -2.222 1.00 0.00 N ATOM 0 H GLN A 49 -14.122 -5.141 3.128 1.00 0.00 H new ATOM 0 HA GLN A 49 -13.412 -6.195 1.289 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -14.235 -5.132 -0.814 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -15.432 -5.194 0.464 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -15.147 -2.847 0.959 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.744 -2.735 -0.086 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -13.988 -2.315 -2.242 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.556 -2.150 -3.040 1.00 0.00 H new ATOM 753 N PHE A 50 -11.002 -5.243 1.265 1.00 0.00 N ATOM 754 CA PHE A 50 -9.621 -4.956 0.878 1.00 0.00 C ATOM 755 C PHE A 50 -9.444 -5.031 -0.637 1.00 0.00 C ATOM 756 O PHE A 50 -10.317 -5.527 -1.350 1.00 0.00 O ATOM 757 CB PHE A 50 -8.667 -5.936 1.566 1.00 0.00 C ATOM 758 CG PHE A 50 -7.834 -5.305 2.645 1.00 0.00 C ATOM 759 CD1 PHE A 50 -6.860 -4.372 2.329 1.00 0.00 C ATOM 760 CD2 PHE A 50 -8.025 -5.647 3.974 1.00 0.00 C ATOM 761 CE1 PHE A 50 -6.091 -3.790 3.320 1.00 0.00 C ATOM 762 CE2 PHE A 50 -7.260 -5.068 4.969 1.00 0.00 C ATOM 763 CZ PHE A 50 -6.292 -4.139 4.641 1.00 0.00 C ATOM 0 H PHE A 50 -11.090 -5.880 2.056 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.386 -3.941 1.197 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.246 -6.753 1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.007 -6.374 0.817 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.699 -4.096 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -8.780 -6.374 4.235 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.335 -3.064 3.061 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -7.419 -5.342 6.002 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.693 -3.686 5.417 1.00 0.00 H new ATOM 773 N TYR A 51 -8.310 -4.535 -1.123 1.00 0.00 N ATOM 774 CA TYR A 51 -8.024 -4.545 -2.552 1.00 0.00 C ATOM 775 C TYR A 51 -6.525 -4.666 -2.808 1.00 0.00 C ATOM 776 O TYR A 51 -5.731 -3.884 -2.285 1.00 0.00 O ATOM 777 CB TYR A 51 -8.567 -3.273 -3.209 1.00 0.00 C ATOM 778 CG TYR A 51 -9.464 -3.538 -4.397 1.00 0.00 C ATOM 779 CD1 TYR A 51 -9.120 -4.485 -5.354 1.00 0.00 C ATOM 780 CD2 TYR A 51 -10.654 -2.840 -4.562 1.00 0.00 C ATOM 781 CE1 TYR A 51 -9.937 -4.728 -6.442 1.00 0.00 C ATOM 782 CE2 TYR A 51 -11.476 -3.078 -5.647 1.00 0.00 C ATOM 783 CZ TYR A 51 -11.113 -4.023 -6.583 1.00 0.00 C ATOM 784 OH TYR A 51 -11.929 -4.263 -7.665 1.00 0.00 O ATOM 0 H TYR A 51 -7.576 -4.122 -0.548 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.518 -5.412 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.122 -2.700 -2.467 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.729 -2.654 -3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.200 -5.040 -5.246 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.941 -2.099 -3.830 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.655 -5.467 -7.178 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -12.398 -2.527 -5.761 1.00 0.00 H new ATOM 0 HH TYR A 51 -12.718 -3.684 -7.614 1.00 0.00 H new ATOM 794 N ASN A 52 -6.146 -5.650 -3.616 1.00 0.00 N ATOM 795 CA ASN A 52 -4.743 -5.871 -3.944 1.00 0.00 C ATOM 796 C ASN A 52 -4.166 -4.674 -4.693 1.00 0.00 C ATOM 797 O ASN A 52 -4.755 -4.196 -5.662 1.00 0.00 O ATOM 798 CB ASN A 52 -4.588 -7.138 -4.787 1.00 0.00 C ATOM 799 CG ASN A 52 -3.174 -7.683 -4.758 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.398 -7.379 -3.852 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.833 -8.494 -5.752 1.00 0.00 N ATOM 0 H ASN A 52 -6.791 -6.307 -4.056 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.192 -5.994 -3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.276 -7.901 -4.421 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.870 -6.922 -5.818 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.895 -8.893 -5.786 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.509 -8.718 -6.482 1.00 0.00 H new ATOM 808 N SER A 53 -3.012 -4.196 -4.238 1.00 0.00 N ATOM 809 CA SER A 53 -2.354 -3.053 -4.866 1.00 0.00 C ATOM 810 C SER A 53 -2.199 -3.267 -6.370 1.00 0.00 C ATOM 811 O SER A 53 -2.167 -2.309 -7.143 1.00 0.00 O ATOM 812 CB SER A 53 -0.984 -2.814 -4.231 1.00 0.00 C ATOM 813 OG SER A 53 -0.032 -3.753 -4.702 1.00 0.00 O ATOM 0 H SER A 53 -2.512 -4.582 -3.437 1.00 0.00 H new ATOM 0 HA SER A 53 -2.981 -2.176 -4.706 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.646 -1.803 -4.459 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.065 -2.886 -3.146 1.00 0.00 H new ATOM 0 HG SER A 53 0.864 -3.484 -4.410 1.00 0.00 H new ATOM 819 N LYS A 54 -2.104 -4.528 -6.776 1.00 0.00 N ATOM 820 CA LYS A 54 -1.953 -4.869 -8.186 1.00 0.00 C ATOM 821 C LYS A 54 -3.274 -4.713 -8.940 1.00 0.00 C ATOM 822 O LYS A 54 -3.311 -4.819 -10.166 1.00 0.00 O ATOM 823 CB LYS A 54 -1.437 -6.302 -8.330 1.00 0.00 C ATOM 824 CG LYS A 54 -0.391 -6.466 -9.421 1.00 0.00 C ATOM 825 CD LYS A 54 0.489 -7.679 -9.170 1.00 0.00 C ATOM 826 CE LYS A 54 1.795 -7.291 -8.497 1.00 0.00 C ATOM 827 NZ LYS A 54 2.916 -7.198 -9.473 1.00 0.00 N ATOM 0 H LYS A 54 -2.129 -5.332 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.230 -4.179 -8.622 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.012 -6.623 -7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.278 -6.962 -8.542 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.885 -6.567 -10.388 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.228 -5.570 -9.471 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.045 -8.394 -8.544 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.700 -8.178 -10.116 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.673 -6.333 -7.992 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.041 -8.026 -7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.669 -7.862 -9.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.569 -7.438 -10.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.294 -6.229 -9.477 1.00 0.00 H new ATOM 841 N ARG A 55 -4.356 -4.463 -8.206 1.00 0.00 N ATOM 842 CA ARG A 55 -5.671 -4.297 -8.817 1.00 0.00 C ATOM 843 C ARG A 55 -6.256 -2.916 -8.520 1.00 0.00 C ATOM 844 O ARG A 55 -7.414 -2.645 -8.840 1.00 0.00 O ATOM 845 CB ARG A 55 -6.625 -5.386 -8.319 1.00 0.00 C ATOM 846 CG ARG A 55 -6.929 -6.451 -9.361 1.00 0.00 C ATOM 847 CD ARG A 55 -6.621 -7.846 -8.841 1.00 0.00 C ATOM 848 NE ARG A 55 -5.212 -8.193 -9.009 1.00 0.00 N ATOM 849 CZ ARG A 55 -4.698 -9.379 -8.690 1.00 0.00 C ATOM 850 NH1 ARG A 55 -5.472 -10.331 -8.184 1.00 0.00 N ATOM 851 NH2 ARG A 55 -3.406 -9.613 -8.877 1.00 0.00 N ATOM 0 H ARG A 55 -4.348 -4.371 -7.190 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.550 -4.387 -9.897 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.192 -5.863 -7.440 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.559 -4.922 -8.002 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.979 -6.392 -9.647 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.343 -6.259 -10.260 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -6.886 -7.906 -7.785 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.239 -8.574 -9.367 1.00 0.00 H new ATOM 0 HE ARG A 55 -4.586 -7.486 -9.393 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.466 -10.156 -8.038 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -5.073 -11.238 -7.941 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.807 -8.885 -9.265 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.012 -10.521 -8.633 1.00 0.00 H new ATOM 865 N ILE A 56 -5.457 -2.045 -7.908 1.00 0.00 N ATOM 866 CA ILE A 56 -5.909 -0.700 -7.577 1.00 0.00 C ATOM 867 C ILE A 56 -5.320 0.330 -8.536 1.00 0.00 C ATOM 868 O ILE A 56 -4.249 0.123 -9.106 1.00 0.00 O ATOM 869 CB ILE A 56 -5.531 -0.321 -6.131 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.202 -1.278 -5.143 1.00 0.00 C ATOM 871 CG2 ILE A 56 -5.925 1.121 -5.833 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.005 -0.890 -3.694 1.00 0.00 C ATOM 0 H ILE A 56 -4.496 -2.248 -7.633 1.00 0.00 H new ATOM 0 HA ILE A 56 -6.995 -0.697 -7.672 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.450 -0.407 -6.020 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.270 -1.318 -5.358 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -5.808 -2.282 -5.298 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -5.650 1.369 -4.808 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.406 1.789 -6.520 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.002 1.237 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.508 -1.613 -3.052 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.940 -0.878 -3.462 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.425 0.101 -3.522 1.00 0.00 H new ATOM 884 N ASP A 57 -6.028 1.442 -8.704 1.00 0.00 N ATOM 885 CA ASP A 57 -5.579 2.510 -9.587 1.00 0.00 C ATOM 886 C ASP A 57 -5.349 3.796 -8.802 1.00 0.00 C ATOM 887 O ASP A 57 -6.278 4.351 -8.216 1.00 0.00 O ATOM 888 CB ASP A 57 -6.609 2.751 -10.691 1.00 0.00 C ATOM 889 CG ASP A 57 -6.015 3.459 -11.893 1.00 0.00 C ATOM 890 OD1 ASP A 57 -4.960 3.007 -12.386 1.00 0.00 O ATOM 891 OD2 ASP A 57 -6.604 4.465 -12.340 1.00 0.00 O ATOM 0 H ASP A 57 -6.917 1.626 -8.239 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.636 2.205 -10.040 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.029 1.796 -11.007 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.432 3.345 -10.293 1.00 0.00 H new ATOM 896 N PHE A 58 -4.106 4.266 -8.794 1.00 0.00 N ATOM 897 CA PHE A 58 -3.757 5.488 -8.079 1.00 0.00 C ATOM 898 C PHE A 58 -3.801 6.699 -9.008 1.00 0.00 C ATOM 899 O PHE A 58 -3.059 7.663 -8.821 1.00 0.00 O ATOM 900 CB PHE A 58 -2.366 5.360 -7.457 1.00 0.00 C ATOM 901 CG PHE A 58 -2.245 4.229 -6.474 1.00 0.00 C ATOM 902 CD1 PHE A 58 -2.215 2.914 -6.910 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.157 4.483 -5.115 1.00 0.00 C ATOM 904 CE1 PHE A 58 -2.099 1.873 -6.008 1.00 0.00 C ATOM 905 CE2 PHE A 58 -2.042 3.446 -4.208 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.012 2.139 -4.655 1.00 0.00 C ATOM 0 H PHE A 58 -3.324 3.820 -9.274 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.491 5.635 -7.287 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.634 5.218 -8.252 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.115 6.294 -6.955 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.283 2.700 -7.966 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.178 5.503 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.076 0.852 -6.361 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.976 3.657 -3.151 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.921 1.327 -3.949 1.00 0.00 H new ATOM 916 N ASP A 59 -4.673 6.642 -10.010 1.00 0.00 N ATOM 917 CA ASP A 59 -4.812 7.734 -10.967 1.00 0.00 C ATOM 918 C ASP A 59 -6.159 8.434 -10.810 1.00 0.00 C ATOM 919 O ASP A 59 -6.300 9.609 -11.146 1.00 0.00 O ATOM 920 CB ASP A 59 -4.661 7.208 -12.396 1.00 0.00 C ATOM 921 CG ASP A 59 -3.422 6.351 -12.569 1.00 0.00 C ATOM 922 OD1 ASP A 59 -3.382 5.243 -11.995 1.00 0.00 O ATOM 923 OD2 ASP A 59 -2.493 6.788 -13.280 1.00 0.00 O ATOM 0 H ASP A 59 -5.294 5.851 -10.180 1.00 0.00 H new ATOM 0 HA ASP A 59 -4.024 8.460 -10.767 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -5.543 6.624 -12.660 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.617 8.050 -13.087 1.00 0.00 H new ATOM 928 N LEU A 60 -7.148 7.705 -10.299 1.00 0.00 N ATOM 929 CA LEU A 60 -8.480 8.257 -10.102 1.00 0.00 C ATOM 930 C LEU A 60 -8.674 8.713 -8.660 1.00 0.00 C ATOM 931 O LEU A 60 -9.789 8.698 -8.138 1.00 0.00 O ATOM 932 CB LEU A 60 -9.551 7.224 -10.468 1.00 0.00 C ATOM 933 CG LEU A 60 -9.147 6.215 -11.545 1.00 0.00 C ATOM 934 CD1 LEU A 60 -10.211 5.138 -11.692 1.00 0.00 C ATOM 935 CD2 LEU A 60 -8.911 6.918 -12.873 1.00 0.00 C ATOM 0 H LEU A 60 -7.049 6.730 -10.015 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.582 9.122 -10.757 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.827 6.677 -9.567 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.442 7.753 -10.806 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.216 5.739 -11.239 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.907 4.429 -12.462 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.332 4.614 -10.744 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.158 5.598 -11.975 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.625 6.185 -13.627 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.826 7.422 -13.186 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.113 7.652 -12.759 1.00 0.00 H new ATOM 947 N TYR A 61 -7.583 9.117 -8.020 1.00 0.00 N ATOM 948 CA TYR A 61 -7.633 9.576 -6.638 1.00 0.00 C ATOM 949 C TYR A 61 -6.851 10.874 -6.465 1.00 0.00 C ATOM 950 O TYR A 61 -7.343 11.832 -5.869 1.00 0.00 O ATOM 951 CB TYR A 61 -7.077 8.500 -5.705 1.00 0.00 C ATOM 952 CG TYR A 61 -7.867 7.210 -5.731 1.00 0.00 C ATOM 953 CD1 TYR A 61 -9.214 7.191 -5.393 1.00 0.00 C ATOM 954 CD2 TYR A 61 -7.264 6.013 -6.095 1.00 0.00 C ATOM 955 CE1 TYR A 61 -9.939 6.015 -5.416 1.00 0.00 C ATOM 956 CE2 TYR A 61 -7.983 4.832 -6.121 1.00 0.00 C ATOM 957 CZ TYR A 61 -9.319 4.839 -5.781 1.00 0.00 C ATOM 958 OH TYR A 61 -10.037 3.666 -5.806 1.00 0.00 O ATOM 0 H TYR A 61 -6.652 9.136 -8.437 1.00 0.00 H new ATOM 0 HA TYR A 61 -8.675 9.768 -6.381 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -6.044 8.289 -5.981 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -7.062 8.887 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -9.703 8.111 -5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.218 6.004 -6.362 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -10.986 6.017 -5.150 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.500 3.909 -6.406 1.00 0.00 H new ATOM 0 HH TYR A 61 -9.453 2.931 -6.085 1.00 0.00 H new ATOM 968 N THR A 62 -5.630 10.898 -6.989 1.00 0.00 N ATOM 969 CA THR A 62 -4.780 12.079 -6.892 1.00 0.00 C ATOM 970 C THR A 62 -5.264 13.175 -7.836 1.00 0.00 C ATOM 971 O THR A 62 -4.535 14.175 -8.003 1.00 0.00 O ATOM 972 CB THR A 62 -3.330 11.716 -7.214 1.00 0.00 C ATOM 973 OG1 THR A 62 -3.169 11.472 -8.600 1.00 0.00 O ATOM 974 CG2 THR A 62 -2.841 10.491 -6.473 1.00 0.00 C ATOM 975 OXT THR A 62 -6.368 13.025 -8.399 1.00 0.00 O ATOM 0 H THR A 62 -5.207 10.113 -7.485 1.00 0.00 H new ATOM 0 HA THR A 62 -4.835 12.454 -5.870 1.00 0.00 H new ATOM 0 HB THR A 62 -2.740 12.575 -6.893 1.00 0.00 H new ATOM 0 HG1 THR A 62 -2.234 11.243 -8.785 1.00 0.00 H new ATOM 0 HG21 THR A 62 -1.806 10.289 -6.747 1.00 0.00 H new ATOM 0 HG22 THR A 62 -2.905 10.666 -5.399 1.00 0.00 H new ATOM 0 HG23 THR A 62 -3.460 9.634 -6.738 1.00 0.00 H new TER 983 THR A 62 ATOM 984 N SER B 63 14.059 10.300 -9.482 1.00 1.74 N ATOM 985 CA SER B 63 14.675 10.485 -8.141 1.00 0.57 C ATOM 986 C SER B 63 14.842 9.150 -7.423 1.00 0.32 C ATOM 987 O SER B 63 14.626 8.088 -8.006 1.00 0.57 O ATOM 988 CB SER B 63 13.784 11.421 -7.322 1.00 3.21 C ATOM 989 OG SER B 63 14.360 12.712 -7.217 1.00 3.64 O ATOM 0 HA SER B 63 15.668 10.919 -8.258 1.00 0.57 H new ATOM 0 HB2 SER B 63 12.802 11.495 -7.789 1.00 3.21 H new ATOM 0 HB3 SER B 63 13.633 11.005 -6.326 1.00 3.21 H new ATOM 0 HG SER B 63 13.770 13.291 -6.691 1.00 3.64 H new ATOM 997 N HIS B 64 15.229 9.213 -6.153 1.00 0.01 N ATOM 998 CA HIS B 64 15.426 8.009 -5.353 1.00 0.01 C ATOM 999 C HIS B 64 14.648 8.092 -4.044 1.00 0.01 C ATOM 1000 O HIS B 64 15.086 8.733 -3.090 1.00 0.01 O ATOM 1001 CB HIS B 64 16.913 7.804 -5.062 1.00 2.00 C ATOM 1002 CG HIS B 64 17.704 7.374 -6.258 1.00 2.30 C ATOM 1003 ND1 HIS B 64 17.810 8.135 -7.403 1.00 2.04 N ATOM 1004 CD2 HIS B 64 18.433 6.255 -6.483 1.00 3.49 C ATOM 1005 CE1 HIS B 64 18.568 7.502 -8.281 1.00 3.15 C ATOM 1006 NE2 HIS B 64 18.959 6.360 -7.747 1.00 3.94 N ATOM 0 H HIS B 64 15.412 10.084 -5.656 1.00 0.01 H new ATOM 0 HA HIS B 64 15.053 7.159 -5.924 1.00 0.01 H new ATOM 0 HB2 HIS B 64 17.331 8.734 -4.676 1.00 2.00 H new ATOM 0 HB3 HIS B 64 17.021 7.056 -4.277 1.00 2.00 H new ATOM 0 HD2 HIS B 64 18.574 5.433 -5.796 1.00 3.49 H new ATOM 0 HE1 HIS B 64 18.824 7.858 -9.268 1.00 3.15 H new ATOM 0 HE2 HIS B 64 19.555 5.668 -8.200 1.00 3.94 H new ATOM 1015 N ARG B 65 13.491 7.438 -4.006 1.00 0.01 N ATOM 1016 CA ARG B 65 12.654 7.438 -2.813 1.00 0.01 C ATOM 1017 C ARG B 65 13.171 6.433 -1.784 1.00 0.01 C ATOM 1018 O ARG B 65 13.883 5.490 -2.127 1.00 0.01 O ATOM 1019 CB ARG B 65 11.197 7.130 -3.185 1.00 2.83 C ATOM 1020 CG ARG B 65 10.862 5.646 -3.220 1.00 4.16 C ATOM 1021 CD ARG B 65 11.700 4.909 -4.253 1.00 5.14 C ATOM 1022 NE ARG B 65 11.408 5.354 -5.614 1.00 5.48 N ATOM 1023 CZ ARG B 65 12.201 5.119 -6.657 1.00 6.18 C ATOM 1024 NH1 ARG B 65 13.335 4.446 -6.499 1.00 6.89 N ATOM 1025 NH2 ARG B 65 11.861 5.558 -7.861 1.00 6.46 N ATOM 0 H ARG B 65 13.113 6.902 -4.787 1.00 0.01 H new ATOM 0 HA ARG B 65 12.696 8.431 -2.365 1.00 0.01 H new ATOM 0 HB2 ARG B 65 10.539 7.623 -2.469 1.00 2.83 H new ATOM 0 HB3 ARG B 65 10.984 7.562 -4.163 1.00 2.83 H new ATOM 0 HG2 ARG B 65 11.031 5.211 -2.235 1.00 4.16 H new ATOM 0 HG3 ARG B 65 9.804 5.516 -3.449 1.00 4.16 H new ATOM 0 HD2 ARG B 65 12.758 5.065 -4.040 1.00 5.14 H new ATOM 0 HD3 ARG B 65 11.513 3.838 -4.174 1.00 5.14 H new ATOM 0 HE ARG B 65 10.546 5.875 -5.774 1.00 5.48 H new ATOM 0 HH11 ARG B 65 13.602 4.106 -5.575 1.00 6.89 H new ATOM 0 HH12 ARG B 65 13.939 4.269 -7.302 1.00 6.89 H new ATOM 0 HH21 ARG B 65 10.992 6.076 -7.988 1.00 6.46 H new ATOM 0 HH22 ARG B 65 12.469 5.378 -8.660 1.00 6.46 H new ATOM 1039 N PRO B 66 12.817 6.628 -0.504 1.00 0.01 N ATOM 1040 CA PRO B 66 13.246 5.740 0.580 1.00 0.01 C ATOM 1041 C PRO B 66 12.533 4.392 0.547 1.00 0.01 C ATOM 1042 O PRO B 66 11.625 4.178 -0.256 1.00 0.00 O ATOM 1043 CB PRO B 66 12.864 6.513 1.841 1.00 0.01 C ATOM 1044 CG PRO B 66 11.720 7.371 1.425 1.00 0.00 C ATOM 1045 CD PRO B 66 11.972 7.732 -0.015 1.00 0.01 C ATOM 0 HA PRO B 66 14.307 5.500 0.513 1.00 0.01 H new ATOM 0 HB2 PRO B 66 12.580 5.838 2.649 1.00 0.01 H new ATOM 0 HB3 PRO B 66 13.698 7.113 2.205 1.00 0.01 H new ATOM 0 HG2 PRO B 66 10.774 6.840 1.534 1.00 0.00 H new ATOM 0 HG3 PRO B 66 11.657 8.265 2.046 1.00 0.00 H new ATOM 0 HD2 PRO B 66 11.042 7.806 -0.579 1.00 0.01 H new ATOM 0 HD3 PRO B 66 12.477 8.694 -0.105 1.00 0.01 H new ATOM 1053 N PRO B 67 12.941 3.463 1.426 1.00 0.01 N ATOM 1054 CA PRO B 67 12.352 2.133 1.506 1.00 0.01 C ATOM 1055 C PRO B 67 11.158 2.082 2.458 1.00 0.01 C ATOM 1056 O PRO B 67 11.209 2.637 3.555 1.00 0.00 O ATOM 1057 CB PRO B 67 13.507 1.300 2.051 1.00 0.47 C ATOM 1058 CG PRO B 67 14.269 2.237 2.934 1.00 0.66 C ATOM 1059 CD PRO B 67 14.019 3.637 2.416 1.00 0.42 C ATOM 0 HA PRO B 67 11.959 1.789 0.549 1.00 0.01 H new ATOM 0 HB2 PRO B 67 13.144 0.437 2.609 1.00 0.47 H new ATOM 0 HB3 PRO B 67 14.134 0.917 1.245 1.00 0.47 H new ATOM 0 HG2 PRO B 67 13.940 2.145 3.969 1.00 0.66 H new ATOM 0 HG3 PRO B 67 15.334 2.004 2.916 1.00 0.66 H new ATOM 0 HD2 PRO B 67 13.720 4.312 3.218 1.00 0.42 H new ATOM 0 HD3 PRO B 67 14.915 4.060 1.961 1.00 0.42 H new ATOM 1067 N PRO B 68 10.064 1.411 2.054 1.00 0.01 N ATOM 1068 CA PRO B 68 8.863 1.295 2.884 1.00 0.00 C ATOM 1069 C PRO B 68 9.027 0.261 3.994 1.00 0.01 C ATOM 1070 O PRO B 68 9.991 -0.506 4.000 1.00 0.00 O ATOM 1071 CB PRO B 68 7.797 0.847 1.887 1.00 0.01 C ATOM 1072 CG PRO B 68 8.550 0.072 0.860 1.00 0.01 C ATOM 1073 CD PRO B 68 9.910 0.713 0.761 1.00 0.00 C ATOM 0 HA PRO B 68 8.624 2.226 3.398 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.036 0.233 2.369 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.284 1.701 1.443 1.00 0.01 H new ATOM 0 HG2 PRO B 68 8.634 -0.976 1.148 1.00 0.01 H new ATOM 0 HG3 PRO B 68 8.037 0.099 -0.101 1.00 0.01 H new ATOM 0 HD2 PRO B 68 10.693 -0.030 0.612 1.00 0.00 H new ATOM 0 HD3 PRO B 68 9.965 1.407 -0.078 1.00 0.00 H new ATOM 1081 N PRO B 69 8.084 0.222 4.951 1.00 0.01 N ATOM 1082 CA PRO B 69 8.132 -0.729 6.065 1.00 0.01 C ATOM 1083 C PRO B 69 7.995 -2.171 5.596 1.00 0.01 C ATOM 1084 O PRO B 69 7.850 -2.437 4.403 1.00 0.01 O ATOM 1085 CB PRO B 69 6.934 -0.337 6.935 1.00 0.01 C ATOM 1086 CG PRO B 69 6.019 0.402 6.023 1.00 0.00 C ATOM 1087 CD PRO B 69 6.900 1.095 5.020 1.00 0.01 C ATOM 0 HA PRO B 69 9.085 -0.685 6.592 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.447 -1.217 7.355 1.00 0.01 H new ATOM 0 HB3 PRO B 69 7.243 0.287 7.774 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.327 -0.280 5.529 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.416 1.122 6.576 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.411 1.187 4.050 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.161 2.103 5.342 1.00 0.01 H new ATOM 1095 N GLY B 70 8.042 -3.098 6.543 1.00 0.44 N ATOM 1096 CA GLY B 70 7.922 -4.503 6.209 1.00 0.65 C ATOM 1097 C GLY B 70 9.175 -5.050 5.556 1.00 0.50 C ATOM 1098 O GLY B 70 9.849 -5.909 6.120 1.00 0.56 O ATOM 0 H GLY B 70 8.161 -2.902 7.537 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.709 -5.072 7.114 1.00 0.65 H new ATOM 0 HA3 GLY B 70 7.075 -4.643 5.538 1.00 0.65 H new ATOM 1102 N HIS B 71 9.484 -4.543 4.364 1.00 0.43 N ATOM 1103 CA HIS B 71 10.666 -4.968 3.614 1.00 0.26 C ATOM 1104 C HIS B 71 10.846 -6.481 3.648 1.00 1.40 C ATOM 1105 O HIS B 71 9.937 -7.219 4.029 1.00 2.07 O ATOM 1106 CB HIS B 71 11.919 -4.264 4.155 1.00 1.36 C ATOM 1107 CG HIS B 71 12.442 -4.790 5.460 1.00 2.14 C ATOM 1108 ND1 HIS B 71 13.030 -3.966 6.382 1.00 3.29 N ATOM 1109 CD2 HIS B 71 12.490 -6.039 5.994 1.00 2.59 C ATOM 1110 CE1 HIS B 71 13.418 -4.671 7.429 1.00 4.17 C ATOM 1111 NE2 HIS B 71 13.101 -5.933 7.218 1.00 3.81 N ATOM 0 H HIS B 71 8.927 -3.831 3.893 1.00 0.43 H new ATOM 0 HA HIS B 71 10.518 -4.682 2.573 1.00 0.26 H new ATOM 0 HB2 HIS B 71 12.709 -4.342 3.409 1.00 1.36 H new ATOM 0 HB3 HIS B 71 11.696 -3.204 4.274 1.00 1.36 H new ATOM 0 HD2 HIS B 71 12.117 -6.945 5.540 1.00 2.59 H new ATOM 0 HE1 HIS B 71 13.910 -4.281 8.307 1.00 4.17 H new ATOM 0 HE2 HIS B 71 13.281 -6.705 7.860 1.00 3.81 H new ATOM 1120 N ARG B 72 12.034 -6.934 3.258 1.00 2.21 N ATOM 1121 CA ARG B 72 12.347 -8.356 3.256 1.00 3.46 C ATOM 1122 C ARG B 72 13.749 -8.601 2.707 1.00 4.52 C ATOM 1123 O ARG B 72 13.951 -8.667 1.494 1.00 5.58 O ATOM 1124 CB ARG B 72 11.314 -9.133 2.434 1.00 3.97 C ATOM 1125 CG ARG B 72 10.442 -10.057 3.272 1.00 4.43 C ATOM 1126 CD ARG B 72 8.962 -9.806 3.027 1.00 5.21 C ATOM 1127 NE ARG B 72 8.459 -10.567 1.887 1.00 5.65 N ATOM 1128 CZ ARG B 72 7.202 -10.506 1.451 1.00 6.19 C ATOM 1129 NH1 ARG B 72 6.319 -9.721 2.057 1.00 6.95 N ATOM 1130 NH2 ARG B 72 6.828 -11.231 0.405 1.00 6.14 N ATOM 0 H ARG B 72 12.795 -6.335 2.939 1.00 2.21 H new ATOM 0 HA ARG B 72 12.313 -8.711 4.286 1.00 3.46 H new ATOM 0 HB2 ARG B 72 10.676 -8.425 1.905 1.00 3.97 H new ATOM 0 HB3 ARG B 72 11.832 -9.722 1.678 1.00 3.97 H new ATOM 0 HG2 ARG B 72 10.679 -11.094 3.037 1.00 4.43 H new ATOM 0 HG3 ARG B 72 10.666 -9.910 4.329 1.00 4.43 H new ATOM 0 HD2 ARG B 72 8.396 -10.074 3.919 1.00 5.21 H new ATOM 0 HD3 ARG B 72 8.799 -8.742 2.853 1.00 5.21 H new ATOM 0 HE ARG B 72 9.108 -11.181 1.396 1.00 5.65 H new ATOM 0 HH11 ARG B 72 6.602 -9.161 2.861 1.00 6.95 H new ATOM 0 HH12 ARG B 72 5.358 -9.678 1.719 1.00 6.95 H new ATOM 0 HH21 ARG B 72 7.503 -11.835 -0.065 1.00 6.14 H new ATOM 0 HH22 ARG B 72 5.866 -11.185 0.070 1.00 6.14 H new ATOM 1144 N VAL B 73 14.714 -8.735 3.611 1.00 4.34 N ATOM 1145 CA VAL B 73 16.099 -8.973 3.224 1.00 5.27 C ATOM 1146 C VAL B 73 16.241 -10.287 2.464 1.00 4.88 C ATOM 1147 O VAL B 73 15.308 -11.115 2.534 1.00 4.84 O ATOM 1148 CB VAL B 73 17.025 -9.001 4.453 1.00 4.97 C ATOM 1149 CG1 VAL B 73 17.070 -7.634 5.119 1.00 5.74 C ATOM 1150 CG2 VAL B 73 16.571 -10.067 5.438 1.00 4.69 C ATOM 1151 OXT VAL B 73 17.284 -10.478 1.804 1.00 4.84 O ATOM 0 H VAL B 73 14.561 -8.683 4.618 1.00 4.34 H new ATOM 0 HA VAL B 73 16.393 -8.149 2.574 1.00 5.27 H new ATOM 0 HB VAL B 73 18.033 -9.251 4.121 1.00 4.97 H new ATOM 0 HG11 VAL B 73 17.730 -7.673 5.986 1.00 5.74 H new ATOM 0 HG12 VAL B 73 17.446 -6.896 4.410 1.00 5.74 H new ATOM 0 HG13 VAL B 73 16.067 -7.352 5.439 1.00 5.74 H new ATOM 0 HG21 VAL B 73 17.237 -10.073 6.301 1.00 4.69 H new ATOM 0 HG22 VAL B 73 15.554 -9.850 5.766 1.00 4.69 H new ATOM 0 HG23 VAL B 73 16.596 -11.043 4.954 1.00 4.69 H new TER 1161 VAL B 73