USER MOD reduce.3.24.130724 H: found=0, std=0, add=775, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 770 hydrogens (30 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 NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 95 HEMFE :(H bumps) USER MOD NoAdj-H: A 63 HIS HE2 : A 63 HIS NE2 : A 95 HEMFE :(H bumps) USER MOD Set 1.1: A 49 GLN : amide:sc= -0.137 K(o=-0.16,f=-2) USER MOD Set 1.2: A 57 ASN : amide:sc= -0.0225 X(o=-0.16,f=-0.19) USER MOD Set 2.1: A 21 THR OG1 : rot -150:sc= 0 USER MOD Set 2.2: A 33 THR OG1 : rot -120:sc= 0.602 USER MOD Set 3.1: A 16 ASN : amide:sc= 0.673 K(o=0.56,f=-0.067) USER MOD Set 3.2: A 17 HIS : no HD1:sc= -0.114 K(o=0.56,f=-0.13) USER MOD Single : A 1 ASP N :NH3+ 163:sc= 0.033 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 30:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0536 USER MOD Single : A 13 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.242) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.706 K(o=-0.71,f=-3.8) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 16:sc= 0.265 USER MOD Single : A 26 HIS : no HD1:sc= -0.876 X(o=-0.88,f=-0.96) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.4 F(o=-2.8,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 130:sc= 0.438 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -179:sc= -0.44 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -19:sc= 0.897 USER MOD Single : A 80 HIS : no HD1:sc= -0.575 K(o=-0.57,f=-2) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 HEM CMA :methyl 150:sc= -0.485 (180deg=-0.485) USER MOD Single : A 95 HEM CMB :methyl 150:sc= -5.39! (180deg=-5.39!) USER MOD Single : A 95 HEM CMC :methyl 150:sc= -7.55! (180deg=-7.55!) USER MOD Single : A 95 HEM CMD :methyl -30:sc= -0.154 (180deg=-1.93) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.784 -8.273 11.459 1.00 11.30 N ATOM 2 CA ASP A 1 -13.529 -7.714 10.123 1.00 10.38 C ATOM 3 C ASP A 1 -14.812 -8.009 9.354 1.00 9.14 C ATOM 4 O ASP A 1 -15.205 -9.171 9.382 1.00 9.62 O ATOM 5 CB ASP A 1 -12.282 -8.408 9.542 1.00 11.69 C ATOM 6 CG ASP A 1 -11.204 -7.424 9.094 1.00 12.51 C ATOM 7 OD1 ASP A 1 -11.309 -6.241 9.496 1.00 12.58 O ATOM 8 OD2 ASP A 1 -10.261 -7.878 8.413 1.00 13.39 O ATOM 0 H1 ASP A 1 -12.883 -8.382 11.967 1.00 11.30 H new ATOM 0 H2 ASP A 1 -14.406 -7.631 11.991 1.00 11.30 H new ATOM 0 H3 ASP A 1 -14.243 -9.201 11.365 1.00 11.30 H new ATOM 0 HA ASP A 1 -13.314 -6.646 10.095 1.00 10.38 H new ATOM 0 HB2 ASP A 1 -11.864 -9.079 10.292 1.00 11.69 H new ATOM 0 HB3 ASP A 1 -12.579 -9.024 8.693 1.00 11.69 H new ATOM 15 N LYS A 2 -15.564 -7.021 8.841 1.00 7.95 N ATOM 16 CA LYS A 2 -16.923 -7.305 8.353 1.00 7.22 C ATOM 17 C LYS A 2 -17.116 -6.772 6.945 1.00 6.06 C ATOM 18 O LYS A 2 -17.203 -7.558 6.007 1.00 6.27 O ATOM 19 CB LYS A 2 -18.005 -6.818 9.342 1.00 7.91 C ATOM 20 CG LYS A 2 -19.285 -7.670 9.247 1.00 8.62 C ATOM 21 CD LYS A 2 -20.026 -7.716 10.592 1.00 10.00 C ATOM 22 CE LYS A 2 -21.527 -7.950 10.381 1.00 10.70 C ATOM 23 NZ LYS A 2 -22.206 -8.367 11.628 1.00 12.20 N ATOM 0 H LYS A 2 -15.267 -6.049 8.755 1.00 7.95 H new ATOM 0 HA LYS A 2 -17.044 -8.387 8.297 1.00 7.22 H new ATOM 0 HB2 LYS A 2 -17.614 -6.859 10.359 1.00 7.91 H new ATOM 0 HB3 LYS A 2 -18.245 -5.775 9.135 1.00 7.91 H new ATOM 0 HG2 LYS A 2 -19.942 -7.258 8.481 1.00 8.62 H new ATOM 0 HG3 LYS A 2 -19.028 -8.683 8.936 1.00 8.62 H new ATOM 0 HD2 LYS A 2 -19.613 -8.512 11.212 1.00 10.00 H new ATOM 0 HD3 LYS A 2 -19.872 -6.780 11.129 1.00 10.00 H new ATOM 0 HE2 LYS A 2 -21.987 -7.035 10.007 1.00 10.70 H new ATOM 0 HE3 LYS A 2 -21.670 -8.715 9.617 1.00 10.70 H new ATOM 0 HZ1 LYS A 2 -23.218 -8.514 11.440 1.00 12.20 H new ATOM 0 HZ2 LYS A 2 -21.785 -9.254 11.972 1.00 12.20 H new ATOM 0 HZ3 LYS A 2 -22.092 -7.627 12.350 1.00 12.20 H new ATOM 37 N ASP A 3 -17.156 -5.454 6.785 1.00 5.32 N ATOM 38 CA ASP A 3 -17.141 -4.834 5.473 1.00 4.44 C ATOM 39 C ASP A 3 -15.738 -4.295 5.227 1.00 3.66 C ATOM 40 O ASP A 3 -14.946 -4.151 6.160 1.00 4.12 O ATOM 41 CB ASP A 3 -18.220 -3.748 5.390 1.00 4.86 C ATOM 42 CG ASP A 3 -18.004 -2.649 6.428 1.00 5.61 C ATOM 43 OD1 ASP A 3 -17.268 -1.690 6.115 1.00 5.92 O ATOM 44 OD2 ASP A 3 -18.555 -2.815 7.540 1.00 6.60 O ATOM 0 H ASP A 3 -17.199 -4.791 7.559 1.00 5.32 H new ATOM 0 HA ASP A 3 -17.376 -5.556 4.691 1.00 4.44 H new ATOM 0 HB2 ASP A 3 -18.218 -3.310 4.392 1.00 4.86 H new ATOM 0 HB3 ASP A 3 -19.201 -4.199 5.538 1.00 4.86 H new ATOM 49 N VAL A 4 -15.412 -4.052 3.959 1.00 2.70 N ATOM 50 CA VAL A 4 -14.143 -3.496 3.542 1.00 2.17 C ATOM 51 C VAL A 4 -14.493 -2.331 2.623 1.00 1.81 C ATOM 52 O VAL A 4 -15.370 -1.532 2.932 1.00 2.41 O ATOM 53 CB VAL A 4 -13.256 -4.582 2.898 1.00 1.82 C ATOM 54 CG1 VAL A 4 -11.796 -4.114 2.846 1.00 2.28 C ATOM 55 CG2 VAL A 4 -13.332 -5.933 3.620 1.00 2.22 C ATOM 0 H VAL A 4 -16.043 -4.244 3.181 1.00 2.70 H new ATOM 0 HA VAL A 4 -13.540 -3.129 4.372 1.00 2.17 H new ATOM 0 HB VAL A 4 -13.642 -4.733 1.890 1.00 1.82 H new ATOM 0 HG11 VAL A 4 -11.181 -4.890 2.389 1.00 2.28 H new ATOM 0 HG12 VAL A 4 -11.727 -3.201 2.254 1.00 2.28 H new ATOM 0 HG13 VAL A 4 -11.441 -3.918 3.858 1.00 2.28 H new ATOM 0 HG21 VAL A 4 -12.685 -6.652 3.116 1.00 2.22 H new ATOM 0 HG22 VAL A 4 -13.005 -5.812 4.653 1.00 2.22 H new ATOM 0 HG23 VAL A 4 -14.359 -6.297 3.604 1.00 2.22 H new ATOM 65 N LYS A 5 -13.827 -2.227 1.479 1.00 1.22 N ATOM 66 CA LYS A 5 -14.115 -1.171 0.529 1.00 0.97 C ATOM 67 C LYS A 5 -14.116 -1.681 -0.895 1.00 1.06 C ATOM 68 O LYS A 5 -15.018 -1.323 -1.635 1.00 2.12 O ATOM 69 CB LYS A 5 -13.103 -0.044 0.699 1.00 0.98 C ATOM 70 CG LYS A 5 -13.701 1.295 0.265 1.00 1.26 C ATOM 71 CD LYS A 5 -13.905 2.278 1.423 1.00 1.80 C ATOM 72 CE LYS A 5 -12.741 3.272 1.497 1.00 3.15 C ATOM 73 NZ LYS A 5 -13.107 4.474 2.276 1.00 4.04 N ATOM 0 H LYS A 5 -13.084 -2.864 1.191 1.00 1.22 H new ATOM 0 HA LYS A 5 -15.117 -0.792 0.732 1.00 0.97 H new ATOM 0 HB2 LYS A 5 -12.789 0.014 1.741 1.00 0.98 H new ATOM 0 HB3 LYS A 5 -12.212 -0.258 0.109 1.00 0.98 H new ATOM 0 HG2 LYS A 5 -13.047 1.752 -0.478 1.00 1.26 H new ATOM 0 HG3 LYS A 5 -14.660 1.115 -0.221 1.00 1.26 H new ATOM 0 HD2 LYS A 5 -14.843 2.817 1.289 1.00 1.80 H new ATOM 0 HD3 LYS A 5 -13.983 1.731 2.362 1.00 1.80 H new ATOM 0 HE2 LYS A 5 -11.877 2.790 1.954 1.00 3.15 H new ATOM 0 HE3 LYS A 5 -12.446 3.565 0.489 1.00 3.15 H new ATOM 0 HZ1 LYS A 5 -12.298 5.127 2.307 1.00 4.04 H new ATOM 0 HZ2 LYS A 5 -13.916 4.947 1.825 1.00 4.04 H new ATOM 0 HZ3 LYS A 5 -13.364 4.195 3.244 1.00 4.04 H new ATOM 87 N TYR A 6 -13.155 -2.554 -1.220 1.00 1.01 N ATOM 88 CA TYR A 6 -12.961 -3.172 -2.514 1.00 0.90 C ATOM 89 C TYR A 6 -12.861 -2.119 -3.627 1.00 0.84 C ATOM 90 O TYR A 6 -13.861 -1.550 -4.041 1.00 1.10 O ATOM 91 CB TYR A 6 -14.070 -4.201 -2.718 1.00 1.08 C ATOM 92 CG TYR A 6 -14.161 -5.261 -1.630 1.00 1.39 C ATOM 93 CD1 TYR A 6 -13.338 -6.403 -1.684 1.00 2.22 C ATOM 94 CD2 TYR A 6 -15.085 -5.116 -0.576 1.00 2.47 C ATOM 95 CE1 TYR A 6 -13.437 -7.399 -0.697 1.00 2.51 C ATOM 96 CE2 TYR A 6 -15.203 -6.117 0.406 1.00 2.82 C ATOM 97 CZ TYR A 6 -14.374 -7.259 0.354 1.00 2.27 C ATOM 98 OH TYR A 6 -14.472 -8.203 1.331 1.00 2.78 O ATOM 0 H TYR A 6 -12.458 -2.858 -0.540 1.00 1.01 H new ATOM 0 HA TYR A 6 -12.007 -3.698 -2.557 1.00 0.90 H new ATOM 0 HB2 TYR A 6 -15.025 -3.679 -2.779 1.00 1.08 H new ATOM 0 HB3 TYR A 6 -13.916 -4.696 -3.677 1.00 1.08 H new ATOM 0 HD1 TYR A 6 -12.626 -6.514 -2.489 1.00 2.22 H new ATOM 0 HD2 TYR A 6 -15.705 -4.233 -0.522 1.00 2.47 H new ATOM 0 HE1 TYR A 6 -12.799 -8.269 -0.741 1.00 2.51 H new ATOM 0 HE2 TYR A 6 -15.928 -6.012 1.200 1.00 2.82 H new ATOM 0 HH TYR A 6 -15.167 -7.941 1.970 1.00 2.78 H new ATOM 108 N TYR A 7 -11.652 -1.819 -4.113 1.00 0.57 N ATOM 109 CA TYR A 7 -11.448 -0.850 -5.158 1.00 0.55 C ATOM 110 C TYR A 7 -10.961 -1.522 -6.433 1.00 0.57 C ATOM 111 O TYR A 7 -10.395 -2.617 -6.418 1.00 0.54 O ATOM 112 CB TYR A 7 -10.427 0.153 -4.642 1.00 0.49 C ATOM 113 CG TYR A 7 -11.062 1.323 -3.933 1.00 0.53 C ATOM 114 CD1 TYR A 7 -11.933 2.183 -4.624 1.00 1.83 C ATOM 115 CD2 TYR A 7 -10.770 1.560 -2.585 1.00 1.68 C ATOM 116 CE1 TYR A 7 -12.456 3.323 -3.991 1.00 1.95 C ATOM 117 CE2 TYR A 7 -11.288 2.695 -1.944 1.00 1.68 C ATOM 118 CZ TYR A 7 -12.128 3.587 -2.645 1.00 0.84 C ATOM 119 OH TYR A 7 -12.583 4.715 -2.031 1.00 1.06 O ATOM 0 H TYR A 7 -10.791 -2.253 -3.780 1.00 0.57 H new ATOM 0 HA TYR A 7 -12.383 -0.349 -5.408 1.00 0.55 H new ATOM 0 HB2 TYR A 7 -9.742 -0.351 -3.960 1.00 0.49 H new ATOM 0 HB3 TYR A 7 -9.831 0.520 -5.478 1.00 0.49 H new ATOM 0 HD1 TYR A 7 -12.202 1.966 -5.647 1.00 1.83 H new ATOM 0 HD2 TYR A 7 -10.146 0.869 -2.038 1.00 1.68 H new ATOM 0 HE1 TYR A 7 -13.106 3.994 -4.533 1.00 1.95 H new ATOM 0 HE2 TYR A 7 -11.043 2.887 -0.910 1.00 1.68 H new ATOM 0 HH TYR A 7 -13.443 4.976 -2.421 1.00 1.06 H new ATOM 129 N THR A 8 -11.175 -0.843 -7.554 1.00 0.70 N ATOM 130 CA THR A 8 -10.840 -1.350 -8.866 1.00 0.80 C ATOM 131 C THR A 8 -9.408 -0.954 -9.167 1.00 0.76 C ATOM 132 O THR A 8 -8.991 0.143 -8.816 1.00 0.73 O ATOM 133 CB THR A 8 -11.794 -0.708 -9.877 1.00 0.98 C ATOM 134 OG1 THR A 8 -11.787 0.694 -9.705 1.00 1.05 O ATOM 135 CG2 THR A 8 -13.218 -1.218 -9.647 1.00 1.15 C ATOM 0 H THR A 8 -11.592 0.088 -7.570 1.00 0.70 H new ATOM 0 HA THR A 8 -10.935 -2.435 -8.917 1.00 0.80 H new ATOM 0 HB THR A 8 -11.467 -0.967 -10.884 1.00 0.98 H new ATOM 0 HG1 THR A 8 -12.396 1.106 -10.353 1.00 1.05 H new ATOM 0 HG21 THR A 8 -13.891 -0.757 -10.370 1.00 1.15 H new ATOM 0 HG22 THR A 8 -13.241 -2.301 -9.769 1.00 1.15 H new ATOM 0 HG23 THR A 8 -13.538 -0.960 -8.638 1.00 1.15 H new ATOM 143 N LEU A 9 -8.651 -1.818 -9.844 1.00 0.80 N ATOM 144 CA LEU A 9 -7.245 -1.562 -10.126 1.00 0.77 C ATOM 145 C LEU A 9 -7.034 -0.152 -10.651 1.00 0.71 C ATOM 146 O LEU A 9 -6.161 0.545 -10.148 1.00 0.72 O ATOM 147 CB LEU A 9 -6.648 -2.573 -11.108 1.00 0.88 C ATOM 148 CG LEU A 9 -6.773 -4.034 -10.668 1.00 0.99 C ATOM 149 CD1 LEU A 9 -6.500 -4.222 -9.176 1.00 1.09 C ATOM 150 CD2 LEU A 9 -8.147 -4.592 -11.046 1.00 1.26 C ATOM 0 H LEU A 9 -8.995 -2.707 -10.208 1.00 0.80 H new ATOM 0 HA LEU A 9 -6.723 -1.672 -9.176 1.00 0.77 H new ATOM 0 HB2 LEU A 9 -7.138 -2.455 -12.075 1.00 0.88 H new ATOM 0 HB3 LEU A 9 -5.593 -2.340 -11.254 1.00 0.88 H new ATOM 0 HG LEU A 9 -6.005 -4.596 -11.200 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.602 -5.276 -8.917 1.00 1.09 H new ATOM 0 HD12 LEU A 9 -5.488 -3.888 -8.946 1.00 1.09 H new ATOM 0 HD13 LEU A 9 -7.215 -3.636 -8.599 1.00 1.09 H new ATOM 0 HD21 LEU A 9 -8.218 -5.631 -10.726 1.00 1.26 H new ATOM 0 HD22 LEU A 9 -8.925 -4.007 -10.555 1.00 1.26 H new ATOM 0 HD23 LEU A 9 -8.278 -4.536 -12.127 1.00 1.26 H new ATOM 162 N GLU A 10 -7.847 0.265 -11.623 1.00 0.69 N ATOM 163 CA GLU A 10 -7.826 1.610 -12.181 1.00 0.68 C ATOM 164 C GLU A 10 -7.809 2.674 -11.085 1.00 0.58 C ATOM 165 O GLU A 10 -6.958 3.558 -11.113 1.00 0.57 O ATOM 166 CB GLU A 10 -9.036 1.799 -13.108 1.00 0.84 C ATOM 167 CG GLU A 10 -8.602 1.757 -14.573 1.00 1.17 C ATOM 168 CD GLU A 10 -9.811 1.919 -15.493 1.00 1.79 C ATOM 169 OE1 GLU A 10 -10.168 3.085 -15.770 1.00 2.90 O ATOM 170 OE2 GLU A 10 -10.368 0.871 -15.886 1.00 2.58 O ATOM 0 H GLU A 10 -8.551 -0.338 -12.050 1.00 0.69 H new ATOM 0 HA GLU A 10 -6.909 1.731 -12.757 1.00 0.68 H new ATOM 0 HB2 GLU A 10 -9.772 1.018 -12.918 1.00 0.84 H new ATOM 0 HB3 GLU A 10 -9.520 2.752 -12.894 1.00 0.84 H new ATOM 0 HG2 GLU A 10 -7.880 2.550 -14.768 1.00 1.17 H new ATOM 0 HG3 GLU A 10 -8.101 0.812 -14.783 1.00 1.17 H new ATOM 177 N GLU A 11 -8.704 2.571 -10.100 1.00 0.61 N ATOM 178 CA GLU A 11 -8.731 3.489 -8.973 1.00 0.55 C ATOM 179 C GLU A 11 -7.414 3.430 -8.206 1.00 0.43 C ATOM 180 O GLU A 11 -6.796 4.459 -7.965 1.00 0.38 O ATOM 181 CB GLU A 11 -9.914 3.163 -8.051 1.00 0.66 C ATOM 182 CG GLU A 11 -9.950 4.070 -6.818 1.00 1.42 C ATOM 183 CD GLU A 11 -10.242 5.535 -7.158 1.00 1.59 C ATOM 184 OE1 GLU A 11 -9.395 6.173 -7.817 1.00 2.23 O ATOM 185 OE2 GLU A 11 -11.342 6.003 -6.794 1.00 2.45 O ATOM 0 H GLU A 11 -9.425 1.850 -10.066 1.00 0.61 H new ATOM 0 HA GLU A 11 -8.859 4.504 -9.350 1.00 0.55 H new ATOM 0 HB2 GLU A 11 -10.846 3.270 -8.606 1.00 0.66 H new ATOM 0 HB3 GLU A 11 -9.849 2.122 -7.733 1.00 0.66 H new ATOM 0 HG2 GLU A 11 -10.711 3.705 -6.128 1.00 1.42 H new ATOM 0 HG3 GLU A 11 -8.993 4.007 -6.300 1.00 1.42 H new ATOM 192 N ILE A 12 -6.921 2.246 -7.834 1.00 0.47 N ATOM 193 CA ILE A 12 -5.639 2.188 -7.139 1.00 0.40 C ATOM 194 C ILE A 12 -4.518 2.821 -7.987 1.00 0.39 C ATOM 195 O ILE A 12 -3.584 3.418 -7.452 1.00 0.45 O ATOM 196 CB ILE A 12 -5.338 0.735 -6.731 1.00 0.53 C ATOM 197 CG1 ILE A 12 -6.437 0.236 -5.775 1.00 0.58 C ATOM 198 CG2 ILE A 12 -3.962 0.630 -6.050 1.00 0.59 C ATOM 199 CD1 ILE A 12 -7.306 -0.882 -6.353 1.00 0.91 C ATOM 0 H ILE A 12 -7.373 1.346 -7.996 1.00 0.47 H new ATOM 0 HA ILE A 12 -5.692 2.781 -6.226 1.00 0.40 H new ATOM 0 HB ILE A 12 -5.321 0.115 -7.628 1.00 0.53 H new ATOM 0 HG12 ILE A 12 -5.971 -0.119 -4.856 1.00 0.58 H new ATOM 0 HG13 ILE A 12 -7.077 1.076 -5.504 1.00 0.58 H new ATOM 0 HG21 ILE A 12 -3.772 -0.406 -5.771 1.00 0.59 H new ATOM 0 HG22 ILE A 12 -3.188 0.968 -6.739 1.00 0.59 H new ATOM 0 HG23 ILE A 12 -3.950 1.254 -5.157 1.00 0.59 H new ATOM 0 HD11 ILE A 12 -8.055 -1.177 -5.618 1.00 0.91 H new ATOM 0 HD12 ILE A 12 -7.803 -0.527 -7.256 1.00 0.91 H new ATOM 0 HD13 ILE A 12 -6.680 -1.740 -6.598 1.00 0.91 H new ATOM 211 N LYS A 13 -4.644 2.781 -9.314 1.00 0.48 N ATOM 212 CA LYS A 13 -3.715 3.382 -10.265 1.00 0.54 C ATOM 213 C LYS A 13 -4.101 4.826 -10.594 1.00 0.59 C ATOM 214 O LYS A 13 -3.693 5.359 -11.622 1.00 1.09 O ATOM 215 CB LYS A 13 -3.645 2.490 -11.513 1.00 0.69 C ATOM 216 CG LYS A 13 -2.881 1.196 -11.177 1.00 0.96 C ATOM 217 CD LYS A 13 -3.631 -0.103 -11.512 1.00 1.27 C ATOM 218 CE LYS A 13 -2.921 -0.923 -12.590 1.00 1.80 C ATOM 219 NZ LYS A 13 -2.895 -2.367 -12.264 1.00 2.93 N ATOM 0 H LYS A 13 -5.426 2.311 -9.770 1.00 0.48 H new ATOM 0 HA LYS A 13 -2.721 3.440 -9.822 1.00 0.54 H new ATOM 0 HB2 LYS A 13 -4.651 2.252 -11.860 1.00 0.69 H new ATOM 0 HB3 LYS A 13 -3.145 3.020 -12.324 1.00 0.69 H new ATOM 0 HG2 LYS A 13 -1.933 1.201 -11.715 1.00 0.96 H new ATOM 0 HG3 LYS A 13 -2.643 1.197 -10.113 1.00 0.96 H new ATOM 0 HD2 LYS A 13 -3.732 -0.705 -10.609 1.00 1.27 H new ATOM 0 HD3 LYS A 13 -4.639 0.139 -11.848 1.00 1.27 H new ATOM 0 HE2 LYS A 13 -3.424 -0.777 -13.546 1.00 1.80 H new ATOM 0 HE3 LYS A 13 -1.900 -0.560 -12.708 1.00 1.80 H new ATOM 0 HZ1 LYS A 13 -2.188 -2.845 -12.859 1.00 2.93 H new ATOM 0 HZ2 LYS A 13 -2.645 -2.492 -11.262 1.00 2.93 H new ATOM 0 HZ3 LYS A 13 -3.833 -2.780 -12.441 1.00 2.93 H new ATOM 233 N LYS A 14 -4.833 5.490 -9.701 1.00 0.47 N ATOM 234 CA LYS A 14 -5.240 6.884 -9.815 1.00 0.52 C ATOM 235 C LYS A 14 -4.720 7.670 -8.609 1.00 0.58 C ATOM 236 O LYS A 14 -5.216 8.747 -8.282 1.00 0.84 O ATOM 237 CB LYS A 14 -6.766 6.939 -9.917 1.00 0.64 C ATOM 238 CG LYS A 14 -7.252 8.300 -10.431 1.00 1.41 C ATOM 239 CD LYS A 14 -8.630 8.635 -9.862 1.00 2.52 C ATOM 240 CE LYS A 14 -8.764 10.149 -9.723 1.00 3.96 C ATOM 241 NZ LYS A 14 -10.179 10.563 -9.738 1.00 4.70 N ATOM 0 H LYS A 14 -5.171 5.051 -8.845 1.00 0.47 H new ATOM 0 HA LYS A 14 -4.817 7.340 -10.710 1.00 0.52 H new ATOM 0 HB2 LYS A 14 -7.115 6.152 -10.586 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -7.203 6.742 -8.938 1.00 0.64 H new ATOM 0 HG2 LYS A 14 -6.539 9.075 -10.150 1.00 1.41 H new ATOM 0 HG3 LYS A 14 -7.297 8.288 -11.520 1.00 1.41 H new ATOM 0 HD2 LYS A 14 -9.410 8.248 -10.517 1.00 2.52 H new ATOM 0 HD3 LYS A 14 -8.762 8.156 -8.892 1.00 2.52 H new ATOM 0 HE2 LYS A 14 -8.297 10.474 -8.793 1.00 3.96 H new ATOM 0 HE3 LYS A 14 -8.230 10.640 -10.537 1.00 3.96 H new ATOM 0 HZ1 LYS A 14 -10.239 11.597 -9.642 1.00 4.70 H new ATOM 0 HZ2 LYS A 14 -10.616 10.273 -10.636 1.00 4.70 H new ATOM 0 HZ3 LYS A 14 -10.681 10.112 -8.947 1.00 4.70 H new ATOM 255 N HIS A 15 -3.710 7.139 -7.924 1.00 0.82 N ATOM 256 CA HIS A 15 -3.085 7.828 -6.818 1.00 1.07 C ATOM 257 C HIS A 15 -1.603 7.941 -7.120 1.00 1.40 C ATOM 258 O HIS A 15 -1.272 8.390 -8.208 1.00 2.91 O ATOM 259 CB HIS A 15 -3.383 7.103 -5.521 1.00 1.32 C ATOM 260 CG HIS A 15 -4.852 6.919 -5.259 1.00 1.25 C ATOM 261 ND1 HIS A 15 -5.699 7.842 -4.689 1.00 1.39 N ATOM 262 CD2 HIS A 15 -5.595 5.823 -5.591 1.00 1.28 C ATOM 263 CE1 HIS A 15 -6.927 7.296 -4.660 1.00 1.44 C ATOM 264 NE2 HIS A 15 -6.909 6.075 -5.204 1.00 1.34 N ATOM 0 H HIS A 15 -3.309 6.223 -8.125 1.00 0.82 H new ATOM 0 HA HIS A 15 -3.483 8.835 -6.694 1.00 1.07 H new ATOM 0 HB2 HIS A 15 -2.901 6.126 -5.542 1.00 1.32 H new ATOM 0 HB3 HIS A 15 -2.942 7.659 -4.694 1.00 1.32 H new ATOM 0 HD2 HIS A 15 -5.231 4.925 -6.067 1.00 1.28 H new ATOM 0 HE1 HIS A 15 -7.805 7.776 -4.254 1.00 1.44 H new ATOM 0 HE2 HIS A 15 -7.706 5.448 -5.315 1.00 1.34 H new ATOM 272 N ASN A 16 -0.717 7.587 -6.181 1.00 1.07 N ATOM 273 CA ASN A 16 0.742 7.777 -6.270 1.00 1.12 C ATOM 274 C ASN A 16 1.155 9.217 -5.967 1.00 1.32 C ATOM 275 O ASN A 16 2.336 9.506 -5.787 1.00 2.30 O ATOM 276 CB ASN A 16 1.336 7.272 -7.615 1.00 1.23 C ATOM 277 CG ASN A 16 1.980 8.369 -8.472 1.00 2.60 C ATOM 278 OD1 ASN A 16 3.181 8.606 -8.408 1.00 3.70 O ATOM 279 ND2 ASN A 16 1.200 9.065 -9.283 1.00 3.29 N ATOM 0 H ASN A 16 -1.003 7.145 -5.307 1.00 1.07 H new ATOM 0 HA ASN A 16 1.175 7.150 -5.491 1.00 1.12 H new ATOM 0 HB2 ASN A 16 2.083 6.507 -7.404 1.00 1.23 H new ATOM 0 HB3 ASN A 16 0.544 6.794 -8.192 1.00 1.23 H new ATOM 0 HD21 ASN A 16 1.597 9.805 -9.861 1.00 3.29 H new ATOM 0 HD22 ASN A 16 0.202 8.861 -9.330 1.00 3.29 H new ATOM 286 N HIS A 17 0.192 10.128 -5.874 1.00 0.70 N ATOM 287 CA HIS A 17 0.474 11.523 -5.641 1.00 0.95 C ATOM 288 C HIS A 17 0.333 11.774 -4.151 1.00 1.14 C ATOM 289 O HIS A 17 -0.351 11.011 -3.467 1.00 2.33 O ATOM 290 CB HIS A 17 -0.510 12.362 -6.454 1.00 1.03 C ATOM 291 CG HIS A 17 -0.285 12.221 -7.937 1.00 1.97 C ATOM 292 ND1 HIS A 17 0.664 12.898 -8.672 1.00 3.26 N ATOM 293 CD2 HIS A 17 -0.946 11.373 -8.785 1.00 2.42 C ATOM 294 CE1 HIS A 17 0.569 12.468 -9.943 1.00 4.43 C ATOM 295 NE2 HIS A 17 -0.389 11.535 -10.058 1.00 3.95 N ATOM 0 H HIS A 17 -0.801 9.912 -5.959 1.00 0.70 H new ATOM 0 HA HIS A 17 1.482 11.796 -5.952 1.00 0.95 H new ATOM 0 HB2 HIS A 17 -1.529 12.060 -6.212 1.00 1.03 H new ATOM 0 HB3 HIS A 17 -0.412 13.410 -6.171 1.00 1.03 H new ATOM 0 HD2 HIS A 17 -1.750 10.702 -8.520 1.00 2.42 H new ATOM 0 HE1 HIS A 17 1.180 12.825 -10.759 1.00 4.43 H new ATOM 0 HE2 HIS A 17 -0.659 11.040 -10.908 1.00 3.95 H new ATOM 303 N SER A 18 0.930 12.868 -3.672 1.00 1.08 N ATOM 304 CA SER A 18 0.867 13.324 -2.291 1.00 1.24 C ATOM 305 C SER A 18 -0.540 13.792 -1.932 1.00 1.31 C ATOM 306 O SER A 18 -0.815 14.984 -1.802 1.00 2.47 O ATOM 307 CB SER A 18 1.889 14.442 -2.113 1.00 1.50 C ATOM 308 OG SER A 18 3.170 13.903 -2.367 1.00 2.02 O ATOM 0 H SER A 18 1.491 13.481 -4.263 1.00 1.08 H new ATOM 0 HA SER A 18 1.103 12.502 -1.616 1.00 1.24 H new ATOM 0 HB2 SER A 18 1.678 15.264 -2.797 1.00 1.50 H new ATOM 0 HB3 SER A 18 1.839 14.847 -1.102 1.00 1.50 H new ATOM 0 HG SER A 18 3.847 14.604 -2.261 1.00 2.02 H new ATOM 314 N LYS A 19 -1.447 12.830 -1.795 1.00 0.99 N ATOM 315 CA LYS A 19 -2.832 13.066 -1.439 1.00 1.21 C ATOM 316 C LYS A 19 -3.426 11.774 -0.903 1.00 1.10 C ATOM 317 O LYS A 19 -4.020 11.800 0.164 1.00 1.58 O ATOM 318 CB LYS A 19 -3.598 13.567 -2.669 1.00 1.80 C ATOM 319 CG LYS A 19 -4.984 14.124 -2.307 1.00 2.89 C ATOM 320 CD LYS A 19 -5.055 15.651 -2.460 1.00 3.23 C ATOM 321 CE LYS A 19 -4.659 16.364 -1.160 1.00 3.59 C ATOM 322 NZ LYS A 19 -3.961 17.643 -1.415 1.00 4.27 N ATOM 0 H LYS A 19 -1.229 11.843 -1.933 1.00 0.99 H new ATOM 0 HA LYS A 19 -2.904 13.830 -0.665 1.00 1.21 H new ATOM 0 HB2 LYS A 19 -3.016 14.343 -3.166 1.00 1.80 H new ATOM 0 HB3 LYS A 19 -3.712 12.749 -3.381 1.00 1.80 H new ATOM 0 HG2 LYS A 19 -5.737 13.661 -2.945 1.00 2.89 H new ATOM 0 HG3 LYS A 19 -5.226 13.852 -1.280 1.00 2.89 H new ATOM 0 HD2 LYS A 19 -4.394 15.968 -3.266 1.00 3.23 H new ATOM 0 HD3 LYS A 19 -6.066 15.943 -2.743 1.00 3.23 H new ATOM 0 HE2 LYS A 19 -5.552 16.552 -0.564 1.00 3.59 H new ATOM 0 HE3 LYS A 19 -4.014 15.711 -0.571 1.00 3.59 H new ATOM 0 HZ1 LYS A 19 -3.713 18.090 -0.509 1.00 4.27 H new ATOM 0 HZ2 LYS A 19 -3.095 17.463 -1.961 1.00 4.27 H new ATOM 0 HZ3 LYS A 19 -4.584 18.277 -1.954 1.00 4.27 H new ATOM 336 N SER A 20 -3.159 10.644 -1.566 1.00 0.90 N ATOM 337 CA SER A 20 -3.654 9.327 -1.180 1.00 0.97 C ATOM 338 C SER A 20 -2.738 8.242 -1.747 1.00 1.03 C ATOM 339 O SER A 20 -3.185 7.414 -2.523 1.00 1.87 O ATOM 340 CB SER A 20 -5.081 9.175 -1.713 1.00 1.40 C ATOM 341 OG SER A 20 -5.978 9.874 -0.876 1.00 2.07 O ATOM 0 H SER A 20 -2.579 10.624 -2.405 1.00 0.90 H new ATOM 0 HA SER A 20 -3.661 9.224 -0.095 1.00 0.97 H new ATOM 0 HB2 SER A 20 -5.142 9.560 -2.731 1.00 1.40 H new ATOM 0 HB3 SER A 20 -5.354 8.120 -1.755 1.00 1.40 H new ATOM 0 HG SER A 20 -5.478 10.496 -0.308 1.00 2.07 H new ATOM 347 N THR A 21 -1.446 8.259 -1.424 1.00 0.47 N ATOM 348 CA THR A 21 -0.476 7.243 -1.794 1.00 0.42 C ATOM 349 C THR A 21 -0.945 5.844 -1.422 1.00 0.32 C ATOM 350 O THR A 21 -0.733 5.369 -0.306 1.00 0.33 O ATOM 351 CB THR A 21 0.850 7.584 -1.122 1.00 0.41 C ATOM 352 OG1 THR A 21 1.222 8.850 -1.617 1.00 0.66 O ATOM 353 CG2 THR A 21 1.937 6.554 -1.414 1.00 0.48 C ATOM 0 H THR A 21 -1.035 9.014 -0.875 1.00 0.47 H new ATOM 0 HA THR A 21 -0.353 7.239 -2.877 1.00 0.42 H new ATOM 0 HB THR A 21 0.732 7.584 -0.038 1.00 0.41 H new ATOM 0 HG1 THR A 21 2.199 8.922 -1.630 1.00 0.66 H new ATOM 0 HG21 THR A 21 2.859 6.846 -0.911 1.00 0.48 H new ATOM 0 HG22 THR A 21 1.619 5.577 -1.051 1.00 0.48 H new ATOM 0 HG23 THR A 21 2.110 6.503 -2.489 1.00 0.48 H new ATOM 361 N TRP A 22 -1.577 5.177 -2.382 1.00 0.30 N ATOM 362 CA TRP A 22 -2.027 3.814 -2.220 1.00 0.29 C ATOM 363 C TRP A 22 -0.965 2.895 -2.770 1.00 0.29 C ATOM 364 O TRP A 22 -0.007 3.364 -3.377 1.00 0.34 O ATOM 365 CB TRP A 22 -3.356 3.632 -2.948 1.00 0.34 C ATOM 366 CG TRP A 22 -4.504 4.324 -2.293 1.00 0.31 C ATOM 367 CD1 TRP A 22 -4.431 5.193 -1.262 1.00 0.33 C ATOM 368 CD2 TRP A 22 -5.914 4.219 -2.608 1.00 0.35 C ATOM 369 NE1 TRP A 22 -5.686 5.658 -0.943 1.00 0.37 N ATOM 370 CE2 TRP A 22 -6.640 5.117 -1.774 1.00 0.40 C ATOM 371 CE3 TRP A 22 -6.646 3.439 -3.519 1.00 0.40 C ATOM 372 CZ2 TRP A 22 -8.024 5.287 -1.885 1.00 0.51 C ATOM 373 CZ3 TRP A 22 -8.035 3.590 -3.640 1.00 0.49 C ATOM 374 CH2 TRP A 22 -8.716 4.538 -2.853 1.00 0.55 C ATOM 0 H TRP A 22 -1.789 5.576 -3.297 1.00 0.30 H new ATOM 0 HA TRP A 22 -2.187 3.577 -1.168 1.00 0.29 H new ATOM 0 HB2 TRP A 22 -3.254 4.004 -3.968 1.00 0.34 H new ATOM 0 HB3 TRP A 22 -3.578 2.567 -3.018 1.00 0.34 H new ATOM 0 HD1 TRP A 22 -3.519 5.481 -0.760 1.00 0.33 H new ATOM 0 HE1 TRP A 22 -5.883 6.317 -0.190 1.00 0.37 H new ATOM 0 HE3 TRP A 22 -6.133 2.714 -4.134 1.00 0.40 H new ATOM 0 HZ2 TRP A 22 -8.549 5.978 -1.242 1.00 0.51 H new ATOM 0 HZ3 TRP A 22 -8.584 2.977 -4.339 1.00 0.49 H new ATOM 0 HH2 TRP A 22 -9.776 4.691 -2.994 1.00 0.55 H new ATOM 385 N LEU A 23 -1.147 1.592 -2.589 1.00 0.30 N ATOM 386 CA LEU A 23 -0.274 0.561 -3.109 1.00 0.33 C ATOM 387 C LEU A 23 -0.980 -0.777 -2.952 1.00 0.40 C ATOM 388 O LEU A 23 -2.033 -0.856 -2.314 1.00 0.50 O ATOM 389 CB LEU A 23 1.088 0.627 -2.403 1.00 0.31 C ATOM 390 CG LEU A 23 1.022 0.704 -0.871 1.00 0.37 C ATOM 391 CD1 LEU A 23 0.780 -0.671 -0.278 1.00 0.49 C ATOM 392 CD2 LEU A 23 2.347 1.261 -0.347 1.00 0.45 C ATOM 0 H LEU A 23 -1.934 1.218 -2.058 1.00 0.30 H new ATOM 0 HA LEU A 23 -0.067 0.704 -4.169 1.00 0.33 H new ATOM 0 HB2 LEU A 23 1.668 -0.252 -2.683 1.00 0.31 H new ATOM 0 HB3 LEU A 23 1.630 1.498 -2.772 1.00 0.31 H new ATOM 0 HG LEU A 23 0.198 1.356 -0.580 1.00 0.37 H new ATOM 0 HD11 LEU A 23 0.736 -0.596 0.809 1.00 0.49 H new ATOM 0 HD12 LEU A 23 -0.164 -1.068 -0.653 1.00 0.49 H new ATOM 0 HD13 LEU A 23 1.593 -1.339 -0.563 1.00 0.49 H new ATOM 0 HD21 LEU A 23 2.312 1.320 0.741 1.00 0.45 H new ATOM 0 HD22 LEU A 23 3.163 0.604 -0.648 1.00 0.45 H new ATOM 0 HD23 LEU A 23 2.512 2.256 -0.760 1.00 0.45 H new ATOM 404 N ILE A 24 -0.399 -1.830 -3.519 1.00 0.40 N ATOM 405 CA ILE A 24 -0.968 -3.157 -3.530 1.00 0.49 C ATOM 406 C ILE A 24 0.059 -3.998 -2.782 1.00 0.51 C ATOM 407 O ILE A 24 1.018 -4.521 -3.359 1.00 0.58 O ATOM 408 CB ILE A 24 -1.119 -3.641 -4.986 1.00 0.60 C ATOM 409 CG1 ILE A 24 -2.187 -2.776 -5.667 1.00 0.54 C ATOM 410 CG2 ILE A 24 -1.440 -5.145 -5.070 1.00 0.82 C ATOM 411 CD1 ILE A 24 -2.325 -3.014 -7.175 1.00 1.84 C ATOM 0 H ILE A 24 0.502 -1.774 -3.993 1.00 0.40 H new ATOM 0 HA ILE A 24 -1.957 -3.211 -3.075 1.00 0.49 H new ATOM 0 HB ILE A 24 -0.170 -3.525 -5.510 1.00 0.60 H new ATOM 0 HG12 ILE A 24 -3.149 -2.966 -5.192 1.00 0.54 H new ATOM 0 HG13 ILE A 24 -1.950 -1.726 -5.497 1.00 0.54 H new ATOM 0 HG21 ILE A 24 -1.537 -5.439 -6.115 1.00 0.82 H new ATOM 0 HG22 ILE A 24 -0.635 -5.715 -4.606 1.00 0.82 H new ATOM 0 HG23 ILE A 24 -2.375 -5.347 -4.548 1.00 0.82 H new ATOM 0 HD11 ILE A 24 -3.101 -2.362 -7.577 1.00 1.84 H new ATOM 0 HD12 ILE A 24 -1.377 -2.795 -7.666 1.00 1.84 H new ATOM 0 HD13 ILE A 24 -2.595 -4.054 -7.356 1.00 1.84 H new ATOM 423 N LEU A 25 -0.086 -4.092 -1.472 1.00 0.60 N ATOM 424 CA LEU A 25 0.740 -4.975 -0.688 1.00 0.62 C ATOM 425 C LEU A 25 -0.109 -6.178 -0.341 1.00 0.72 C ATOM 426 O LEU A 25 -0.977 -6.064 0.502 1.00 1.21 O ATOM 427 CB LEU A 25 1.252 -4.220 0.542 1.00 0.70 C ATOM 428 CG LEU A 25 2.599 -3.568 0.271 1.00 0.68 C ATOM 429 CD1 LEU A 25 2.904 -2.565 1.379 1.00 0.80 C ATOM 430 CD2 LEU A 25 3.675 -4.626 0.231 1.00 0.68 C ATOM 0 H LEU A 25 -0.772 -3.563 -0.933 1.00 0.60 H new ATOM 0 HA LEU A 25 1.623 -5.318 -1.227 1.00 0.62 H new ATOM 0 HB2 LEU A 25 0.528 -3.458 0.830 1.00 0.70 H new ATOM 0 HB3 LEU A 25 1.342 -4.908 1.382 1.00 0.70 H new ATOM 0 HG LEU A 25 2.569 -3.052 -0.689 1.00 0.68 H new ATOM 0 HD11 LEU A 25 3.869 -2.095 1.189 1.00 0.80 H new ATOM 0 HD12 LEU A 25 2.127 -1.801 1.402 1.00 0.80 H new ATOM 0 HD13 LEU A 25 2.935 -3.081 2.339 1.00 0.80 H new ATOM 0 HD21 LEU A 25 4.639 -4.157 0.037 1.00 0.68 H new ATOM 0 HD22 LEU A 25 3.710 -5.145 1.189 1.00 0.68 H new ATOM 0 HD23 LEU A 25 3.453 -5.341 -0.561 1.00 0.68 H new ATOM 442 N HIS A 26 0.112 -7.319 -0.989 1.00 0.55 N ATOM 443 CA HIS A 26 -0.543 -8.583 -0.684 1.00 0.61 C ATOM 444 C HIS A 26 -2.014 -8.550 -1.069 1.00 0.65 C ATOM 445 O HIS A 26 -2.876 -8.683 -0.208 1.00 1.18 O ATOM 446 CB HIS A 26 -0.380 -8.977 0.793 1.00 0.72 C ATOM 447 CG HIS A 26 1.035 -8.918 1.298 1.00 1.16 C ATOM 448 ND1 HIS A 26 1.946 -9.947 1.280 1.00 1.83 N ATOM 449 CD2 HIS A 26 1.625 -7.843 1.903 1.00 1.48 C ATOM 450 CE1 HIS A 26 3.071 -9.492 1.862 1.00 2.40 C ATOM 451 NE2 HIS A 26 2.926 -8.214 2.248 1.00 2.19 N ATOM 0 H HIS A 26 0.772 -7.389 -1.764 1.00 0.55 H new ATOM 0 HA HIS A 26 -0.048 -9.346 -1.284 1.00 0.61 H new ATOM 0 HB2 HIS A 26 -0.998 -8.318 1.403 1.00 0.72 H new ATOM 0 HB3 HIS A 26 -0.760 -9.989 0.931 1.00 0.72 H new ATOM 0 HD2 HIS A 26 1.167 -6.881 2.082 1.00 1.48 H new ATOM 0 HE1 HIS A 26 3.969 -10.076 2.000 1.00 2.40 H new ATOM 0 HE2 HIS A 26 3.627 -7.630 2.703 1.00 2.19 H new ATOM 459 N HIS A 27 -2.290 -8.471 -2.375 1.00 0.66 N ATOM 460 CA HIS A 27 -3.622 -8.333 -2.959 1.00 0.74 C ATOM 461 C HIS A 27 -4.567 -7.558 -2.033 1.00 0.66 C ATOM 462 O HIS A 27 -5.638 -8.020 -1.664 1.00 0.71 O ATOM 463 CB HIS A 27 -4.199 -9.733 -3.248 1.00 0.86 C ATOM 464 CG HIS A 27 -3.212 -10.810 -3.642 1.00 1.97 C ATOM 465 ND1 HIS A 27 -2.048 -10.667 -4.351 1.00 2.45 N flip ATOM 466 CD2 HIS A 27 -3.347 -12.144 -3.334 1.00 3.59 C flip ATOM 467 CE1 HIS A 27 -1.473 -11.931 -4.485 1.00 3.56 C flip ATOM 468 NE2 HIS A 27 -2.285 -12.789 -3.846 1.00 4.31 N flip ATOM 0 H HIS A 27 -1.556 -8.503 -3.083 1.00 0.66 H new ATOM 0 HA HIS A 27 -3.532 -7.768 -3.887 1.00 0.74 H new ATOM 0 HB2 HIS A 27 -4.733 -10.070 -2.360 1.00 0.86 H new ATOM 0 HB3 HIS A 27 -4.935 -9.639 -4.046 1.00 0.86 H new ATOM 0 HD2 HIS A 27 -4.159 -12.592 -2.781 1.00 3.59 H new ATOM 0 HE1 HIS A 27 -0.555 -12.172 -5.001 1.00 3.56 H new ATOM 0 HE2 HIS A 27 -2.119 -13.792 -3.761 1.00 4.31 H new ATOM 476 N LYS A 28 -4.131 -6.378 -1.602 1.00 0.65 N ATOM 477 CA LYS A 28 -4.853 -5.536 -0.666 1.00 0.55 C ATOM 478 C LYS A 28 -4.506 -4.113 -1.031 1.00 0.48 C ATOM 479 O LYS A 28 -3.429 -3.887 -1.573 1.00 0.56 O ATOM 480 CB LYS A 28 -4.376 -5.831 0.758 1.00 0.72 C ATOM 481 CG LYS A 28 -5.009 -7.075 1.392 1.00 1.07 C ATOM 482 CD LYS A 28 -6.455 -6.811 1.803 1.00 1.80 C ATOM 483 CE LYS A 28 -6.748 -7.369 3.193 1.00 1.75 C ATOM 484 NZ LYS A 28 -6.942 -8.833 3.166 1.00 2.05 N ATOM 0 H LYS A 28 -3.244 -5.975 -1.904 1.00 0.65 H new ATOM 0 HA LYS A 28 -5.928 -5.712 -0.711 1.00 0.55 H new ATOM 0 HB2 LYS A 28 -3.293 -5.954 0.747 1.00 0.72 H new ATOM 0 HB3 LYS A 28 -4.592 -4.967 1.387 1.00 0.72 H new ATOM 0 HG2 LYS A 28 -4.975 -7.904 0.685 1.00 1.07 H new ATOM 0 HG3 LYS A 28 -4.430 -7.376 2.265 1.00 1.07 H new ATOM 0 HD2 LYS A 28 -6.648 -5.738 1.791 1.00 1.80 H new ATOM 0 HD3 LYS A 28 -7.130 -7.264 1.077 1.00 1.80 H new ATOM 0 HE2 LYS A 28 -5.925 -7.124 3.864 1.00 1.75 H new ATOM 0 HE3 LYS A 28 -7.641 -6.891 3.596 1.00 1.75 H new ATOM 0 HZ1 LYS A 28 -7.139 -9.175 4.128 1.00 2.05 H new ATOM 0 HZ2 LYS A 28 -7.743 -9.066 2.545 1.00 2.05 H new ATOM 0 HZ3 LYS A 28 -6.081 -9.291 2.805 1.00 2.05 H new ATOM 498 N VAL A 29 -5.374 -3.156 -0.727 1.00 0.39 N ATOM 499 CA VAL A 29 -5.153 -1.785 -1.082 1.00 0.37 C ATOM 500 C VAL A 29 -4.866 -1.092 0.230 1.00 0.34 C ATOM 501 O VAL A 29 -5.755 -0.925 1.068 1.00 0.46 O ATOM 502 CB VAL A 29 -6.433 -1.283 -1.709 1.00 0.33 C ATOM 503 CG1 VAL A 29 -6.482 0.212 -1.901 1.00 0.63 C ATOM 504 CG2 VAL A 29 -6.791 -1.936 -3.019 1.00 0.51 C ATOM 0 H VAL A 29 -6.247 -3.322 -0.227 1.00 0.39 H new ATOM 0 HA VAL A 29 -4.338 -1.618 -1.786 1.00 0.37 H new ATOM 0 HB VAL A 29 -7.173 -1.573 -0.963 1.00 0.33 H new ATOM 0 HG11 VAL A 29 -7.433 0.489 -2.356 1.00 0.63 H new ATOM 0 HG12 VAL A 29 -6.384 0.706 -0.934 1.00 0.63 H new ATOM 0 HG13 VAL A 29 -5.664 0.522 -2.552 1.00 0.63 H new ATOM 0 HG21 VAL A 29 -7.723 -1.513 -3.394 1.00 0.51 H new ATOM 0 HG22 VAL A 29 -5.996 -1.759 -3.743 1.00 0.51 H new ATOM 0 HG23 VAL A 29 -6.914 -3.009 -2.869 1.00 0.51 H new ATOM 514 N TYR A 30 -3.610 -0.725 0.416 1.00 0.35 N ATOM 515 CA TYR A 30 -3.180 -0.005 1.578 1.00 0.35 C ATOM 516 C TYR A 30 -2.916 1.436 1.151 1.00 0.37 C ATOM 517 O TYR A 30 -2.485 1.673 0.023 1.00 0.59 O ATOM 518 CB TYR A 30 -1.933 -0.726 2.061 1.00 0.43 C ATOM 519 CG TYR A 30 -2.158 -2.038 2.786 1.00 0.45 C ATOM 520 CD1 TYR A 30 -2.707 -2.030 4.075 1.00 1.92 C ATOM 521 CD2 TYR A 30 -1.811 -3.266 2.196 1.00 1.78 C ATOM 522 CE1 TYR A 30 -2.936 -3.240 4.754 1.00 2.00 C ATOM 523 CE2 TYR A 30 -1.945 -4.463 2.920 1.00 1.77 C ATOM 524 CZ TYR A 30 -2.531 -4.462 4.193 1.00 0.72 C ATOM 525 OH TYR A 30 -2.769 -5.640 4.833 1.00 0.93 O ATOM 0 H TYR A 30 -2.862 -0.925 -0.247 1.00 0.35 H new ATOM 0 HA TYR A 30 -3.908 0.029 2.389 1.00 0.35 H new ATOM 0 HB2 TYR A 30 -1.292 -0.916 1.200 1.00 0.43 H new ATOM 0 HB3 TYR A 30 -1.386 -0.057 2.725 1.00 0.43 H new ATOM 0 HD1 TYR A 30 -2.955 -1.092 4.549 1.00 1.92 H new ATOM 0 HD2 TYR A 30 -1.440 -3.290 1.182 1.00 1.78 H new ATOM 0 HE1 TYR A 30 -3.428 -3.229 5.716 1.00 2.00 H new ATOM 0 HE2 TYR A 30 -1.594 -5.390 2.492 1.00 1.77 H new ATOM 0 HH TYR A 30 -2.420 -6.381 4.295 1.00 0.93 H new ATOM 535 N ASP A 31 -3.156 2.383 2.056 1.00 0.30 N ATOM 536 CA ASP A 31 -2.986 3.814 1.880 1.00 0.28 C ATOM 537 C ASP A 31 -2.095 4.313 2.990 1.00 0.31 C ATOM 538 O ASP A 31 -2.488 4.344 4.155 1.00 0.52 O ATOM 539 CB ASP A 31 -4.319 4.542 1.978 1.00 0.42 C ATOM 540 CG ASP A 31 -4.174 6.040 1.722 1.00 0.46 C ATOM 541 OD1 ASP A 31 -3.030 6.483 1.483 1.00 1.67 O ATOM 542 OD2 ASP A 31 -5.223 6.718 1.657 1.00 1.56 O ATOM 0 H ASP A 31 -3.496 2.151 2.989 1.00 0.30 H new ATOM 0 HA ASP A 31 -2.557 4.002 0.896 1.00 0.28 H new ATOM 0 HB2 ASP A 31 -5.018 4.117 1.257 1.00 0.42 H new ATOM 0 HB3 ASP A 31 -4.747 4.383 2.968 1.00 0.42 H new ATOM 547 N LEU A 32 -0.878 4.676 2.625 1.00 0.28 N ATOM 548 CA LEU A 32 0.112 5.112 3.577 1.00 0.39 C ATOM 549 C LEU A 32 0.429 6.582 3.305 1.00 0.30 C ATOM 550 O LEU A 32 1.509 7.051 3.638 1.00 0.38 O ATOM 551 CB LEU A 32 1.325 4.161 3.592 1.00 0.61 C ATOM 552 CG LEU A 32 1.197 2.862 2.787 1.00 0.38 C ATOM 553 CD1 LEU A 32 2.527 2.124 2.770 1.00 0.44 C ATOM 554 CD2 LEU A 32 0.149 1.947 3.403 1.00 0.51 C ATOM 0 H LEU A 32 -0.554 4.675 1.658 1.00 0.28 H new ATOM 0 HA LEU A 32 -0.267 5.060 4.598 1.00 0.39 H new ATOM 0 HB2 LEU A 32 2.190 4.708 3.218 1.00 0.61 H new ATOM 0 HB3 LEU A 32 1.538 3.899 4.628 1.00 0.61 H new ATOM 0 HG LEU A 32 0.900 3.127 1.772 1.00 0.38 H new ATOM 0 HD11 LEU A 32 2.425 1.203 2.196 1.00 0.44 H new ATOM 0 HD12 LEU A 32 3.288 2.755 2.311 1.00 0.44 H new ATOM 0 HD13 LEU A 32 2.823 1.884 3.791 1.00 0.44 H new ATOM 0 HD21 LEU A 32 0.075 1.032 2.816 1.00 0.51 H new ATOM 0 HD22 LEU A 32 0.437 1.700 4.425 1.00 0.51 H new ATOM 0 HD23 LEU A 32 -0.817 2.453 3.410 1.00 0.51 H new ATOM 566 N THR A 33 -0.507 7.342 2.730 1.00 0.26 N ATOM 567 CA THR A 33 -0.335 8.777 2.496 1.00 0.26 C ATOM 568 C THR A 33 0.077 9.493 3.775 1.00 0.31 C ATOM 569 O THR A 33 1.059 10.227 3.795 1.00 0.41 O ATOM 570 CB THR A 33 -1.594 9.383 1.859 1.00 0.39 C ATOM 571 OG1 THR A 33 -1.230 10.116 0.719 1.00 1.14 O ATOM 572 CG2 THR A 33 -2.329 10.394 2.717 1.00 0.73 C ATOM 0 H THR A 33 -1.406 6.979 2.414 1.00 0.26 H new ATOM 0 HA THR A 33 0.477 8.917 1.783 1.00 0.26 H new ATOM 0 HB THR A 33 -2.238 8.523 1.677 1.00 0.39 H new ATOM 0 HG1 THR A 33 -1.502 11.051 0.831 1.00 1.14 H new ATOM 0 HG21 THR A 33 -3.202 10.762 2.178 1.00 0.73 H new ATOM 0 HG22 THR A 33 -2.649 9.920 3.645 1.00 0.73 H new ATOM 0 HG23 THR A 33 -1.665 11.228 2.946 1.00 0.73 H new ATOM 580 N LYS A 34 -0.661 9.283 4.865 1.00 0.39 N ATOM 581 CA LYS A 34 -0.376 9.997 6.099 1.00 0.48 C ATOM 582 C LYS A 34 0.746 9.287 6.857 1.00 0.40 C ATOM 583 O LYS A 34 1.278 9.830 7.818 1.00 0.58 O ATOM 584 CB LYS A 34 -1.684 10.152 6.901 1.00 0.64 C ATOM 585 CG LYS A 34 -1.877 11.585 7.416 1.00 1.48 C ATOM 586 CD LYS A 34 -1.267 11.751 8.808 1.00 1.78 C ATOM 587 CE LYS A 34 -1.297 13.213 9.260 1.00 2.83 C ATOM 588 NZ LYS A 34 -0.071 13.563 10.011 1.00 3.70 N ATOM 0 H LYS A 34 -1.447 8.635 4.915 1.00 0.39 H new ATOM 0 HA LYS A 34 -0.010 11.005 5.902 1.00 0.48 H new ATOM 0 HB2 LYS A 34 -2.530 9.876 6.271 1.00 0.64 H new ATOM 0 HB3 LYS A 34 -1.676 9.462 7.745 1.00 0.64 H new ATOM 0 HG2 LYS A 34 -1.414 12.289 6.725 1.00 1.48 H new ATOM 0 HG3 LYS A 34 -2.940 11.824 7.450 1.00 1.48 H new ATOM 0 HD2 LYS A 34 -1.815 11.136 9.523 1.00 1.78 H new ATOM 0 HD3 LYS A 34 -0.238 11.392 8.801 1.00 1.78 H new ATOM 0 HE2 LYS A 34 -1.393 13.864 8.391 1.00 2.83 H new ATOM 0 HE3 LYS A 34 -2.173 13.386 9.886 1.00 2.83 H new ATOM 0 HZ1 LYS A 34 -0.117 14.559 10.306 1.00 3.70 H new ATOM 0 HZ2 LYS A 34 0.006 12.956 10.852 1.00 3.70 H new ATOM 0 HZ3 LYS A 34 0.761 13.420 9.404 1.00 3.70 H new ATOM 602 N PHE A 35 1.135 8.102 6.383 1.00 0.27 N ATOM 603 CA PHE A 35 2.194 7.289 6.935 1.00 0.27 C ATOM 604 C PHE A 35 3.501 7.527 6.199 1.00 0.25 C ATOM 605 O PHE A 35 4.544 7.007 6.581 1.00 0.31 O ATOM 606 CB PHE A 35 1.827 5.833 6.727 1.00 0.29 C ATOM 607 CG PHE A 35 2.864 4.827 7.191 1.00 0.36 C ATOM 608 CD1 PHE A 35 3.136 4.686 8.559 1.00 1.25 C ATOM 609 CD2 PHE A 35 3.588 4.055 6.261 1.00 1.59 C ATOM 610 CE1 PHE A 35 4.089 3.757 9.003 1.00 1.21 C ATOM 611 CE2 PHE A 35 4.498 3.080 6.696 1.00 1.73 C ATOM 612 CZ PHE A 35 4.754 2.944 8.073 1.00 0.69 C ATOM 0 H PHE A 35 0.695 7.674 5.569 1.00 0.27 H new ATOM 0 HA PHE A 35 2.314 7.542 7.988 1.00 0.27 H new ATOM 0 HB2 PHE A 35 0.892 5.633 7.251 1.00 0.29 H new ATOM 0 HB3 PHE A 35 1.639 5.672 5.666 1.00 0.29 H new ATOM 0 HD1 PHE A 35 2.608 5.297 9.276 1.00 1.25 H new ATOM 0 HD2 PHE A 35 3.441 4.215 5.203 1.00 1.59 H new ATOM 0 HE1 PHE A 35 4.310 3.668 10.056 1.00 1.21 H new ATOM 0 HE2 PHE A 35 4.996 2.441 5.982 1.00 1.73 H new ATOM 0 HZ PHE A 35 5.467 2.209 8.416 1.00 0.69 H new ATOM 622 N LEU A 36 3.465 8.275 5.102 1.00 0.25 N ATOM 623 CA LEU A 36 4.675 8.616 4.398 1.00 0.33 C ATOM 624 C LEU A 36 5.694 9.226 5.359 1.00 0.41 C ATOM 625 O LEU A 36 6.851 8.836 5.354 1.00 0.44 O ATOM 626 CB LEU A 36 4.322 9.546 3.237 1.00 0.36 C ATOM 627 CG LEU A 36 3.899 8.826 1.953 1.00 0.49 C ATOM 628 CD1 LEU A 36 4.099 9.799 0.798 1.00 1.12 C ATOM 629 CD2 LEU A 36 4.638 7.526 1.650 1.00 0.80 C ATOM 0 H LEU A 36 2.611 8.651 4.690 1.00 0.25 H new ATOM 0 HA LEU A 36 5.143 7.723 3.983 1.00 0.33 H new ATOM 0 HB2 LEU A 36 3.514 10.208 3.551 1.00 0.36 H new ATOM 0 HB3 LEU A 36 5.184 10.176 3.018 1.00 0.36 H new ATOM 0 HG LEU A 36 2.860 8.527 2.091 1.00 0.49 H new ATOM 0 HD11 LEU A 36 3.807 9.320 -0.136 1.00 1.12 H new ATOM 0 HD12 LEU A 36 3.485 10.685 0.958 1.00 1.12 H new ATOM 0 HD13 LEU A 36 5.148 10.089 0.744 1.00 1.12 H new ATOM 0 HD21 LEU A 36 4.260 7.101 0.720 1.00 0.80 H new ATOM 0 HD22 LEU A 36 5.704 7.729 1.549 1.00 0.80 H new ATOM 0 HD23 LEU A 36 4.478 6.819 2.464 1.00 0.80 H new ATOM 641 N GLU A 37 5.252 10.110 6.253 1.00 0.75 N ATOM 642 CA GLU A 37 6.114 10.736 7.258 1.00 0.90 C ATOM 643 C GLU A 37 6.172 9.928 8.569 1.00 0.92 C ATOM 644 O GLU A 37 6.551 10.448 9.613 1.00 1.19 O ATOM 645 CB GLU A 37 5.618 12.171 7.494 1.00 1.16 C ATOM 646 CG GLU A 37 6.055 13.108 6.356 1.00 1.32 C ATOM 647 CD GLU A 37 7.302 13.928 6.707 1.00 2.33 C ATOM 648 OE1 GLU A 37 7.294 14.558 7.789 1.00 3.31 O ATOM 649 OE2 GLU A 37 8.233 13.949 5.874 1.00 3.14 O ATOM 0 H GLU A 37 4.280 10.415 6.301 1.00 0.75 H new ATOM 0 HA GLU A 37 7.138 10.757 6.885 1.00 0.90 H new ATOM 0 HB2 GLU A 37 4.531 12.174 7.573 1.00 1.16 H new ATOM 0 HB3 GLU A 37 6.007 12.541 8.442 1.00 1.16 H new ATOM 0 HG2 GLU A 37 6.254 12.518 5.462 1.00 1.32 H new ATOM 0 HG3 GLU A 37 5.236 13.786 6.115 1.00 1.32 H new ATOM 656 N GLU A 38 5.786 8.654 8.538 1.00 0.87 N ATOM 657 CA GLU A 38 5.794 7.756 9.691 1.00 1.01 C ATOM 658 C GLU A 38 6.656 6.520 9.501 1.00 0.95 C ATOM 659 O GLU A 38 7.033 5.892 10.492 1.00 1.17 O ATOM 660 CB GLU A 38 4.396 7.222 9.958 1.00 1.42 C ATOM 661 CG GLU A 38 3.476 8.124 10.764 1.00 1.42 C ATOM 662 CD GLU A 38 2.292 7.288 11.257 1.00 1.89 C ATOM 663 OE1 GLU A 38 2.456 6.626 12.304 1.00 2.49 O ATOM 664 OE2 GLU A 38 1.258 7.279 10.552 1.00 2.80 O ATOM 0 H GLU A 38 5.450 8.205 7.686 1.00 0.87 H new ATOM 0 HA GLU A 38 6.188 8.363 10.506 1.00 1.01 H new ATOM 0 HB2 GLU A 38 3.920 7.015 9.000 1.00 1.42 H new ATOM 0 HB3 GLU A 38 4.487 6.270 10.481 1.00 1.42 H new ATOM 0 HG2 GLU A 38 4.013 8.556 11.608 1.00 1.42 H new ATOM 0 HG3 GLU A 38 3.125 8.954 10.150 1.00 1.42 H new ATOM 671 N HIS A 39 6.960 6.148 8.257 1.00 0.78 N ATOM 672 CA HIS A 39 7.834 5.021 7.980 1.00 0.79 C ATOM 673 C HIS A 39 9.174 5.281 8.706 1.00 0.66 C ATOM 674 O HIS A 39 9.445 6.420 9.088 1.00 1.07 O ATOM 675 CB HIS A 39 7.965 4.876 6.455 1.00 0.86 C ATOM 676 CG HIS A 39 8.079 3.496 5.845 1.00 0.60 C ATOM 677 ND1 HIS A 39 8.660 3.285 4.628 1.00 0.82 N ATOM 678 CD2 HIS A 39 7.797 2.264 6.386 1.00 0.54 C ATOM 679 CE1 HIS A 39 8.835 1.968 4.473 1.00 0.83 C ATOM 680 NE2 HIS A 39 8.331 1.299 5.521 1.00 0.56 N ATOM 0 H HIS A 39 6.608 6.619 7.423 1.00 0.78 H new ATOM 0 HA HIS A 39 7.443 4.073 8.350 1.00 0.79 H new ATOM 0 HB2 HIS A 39 7.099 5.361 6.005 1.00 0.86 H new ATOM 0 HB3 HIS A 39 8.844 5.443 6.147 1.00 0.86 H new ATOM 0 HD1 HIS A 39 8.916 4.006 3.954 1.00 0.82 H new ATOM 0 HD2 HIS A 39 7.264 2.075 7.306 1.00 0.54 H new ATOM 0 HE1 HIS A 39 9.315 1.507 3.622 1.00 0.83 H new ATOM 688 N PRO A 40 10.008 4.257 8.936 1.00 1.11 N ATOM 689 CA PRO A 40 11.239 4.317 9.718 1.00 0.95 C ATOM 690 C PRO A 40 12.373 4.851 8.857 1.00 1.37 C ATOM 691 O PRO A 40 13.418 4.229 8.681 1.00 2.48 O ATOM 692 CB PRO A 40 11.496 2.888 10.187 1.00 1.70 C ATOM 693 CG PRO A 40 10.747 2.026 9.181 1.00 2.48 C ATOM 694 CD PRO A 40 9.765 2.923 8.475 1.00 2.16 C ATOM 0 HA PRO A 40 11.163 4.990 10.572 1.00 0.95 H new ATOM 0 HB2 PRO A 40 12.561 2.657 10.195 1.00 1.70 H new ATOM 0 HB3 PRO A 40 11.128 2.729 11.200 1.00 1.70 H new ATOM 0 HG2 PRO A 40 11.439 1.576 8.469 1.00 2.48 H new ATOM 0 HG3 PRO A 40 10.230 1.209 9.683 1.00 2.48 H new ATOM 0 HD2 PRO A 40 9.893 2.859 7.394 1.00 2.16 H new ATOM 0 HD3 PRO A 40 8.741 2.620 8.693 1.00 2.16 H new ATOM 702 N GLY A 41 12.125 6.001 8.251 1.00 1.23 N ATOM 703 CA GLY A 41 12.958 6.544 7.231 1.00 2.05 C ATOM 704 C GLY A 41 12.442 6.209 5.837 1.00 1.00 C ATOM 705 O GLY A 41 12.937 6.889 4.938 1.00 1.46 O ATOM 0 H GLY A 41 11.317 6.583 8.471 1.00 1.23 H new ATOM 0 HA2 GLY A 41 13.015 7.626 7.347 1.00 2.05 H new ATOM 0 HA3 GLY A 41 13.971 6.158 7.346 1.00 2.05 H new ATOM 709 N GLY A 42 11.495 5.268 5.562 1.00 0.67 N ATOM 710 CA GLY A 42 11.084 5.301 4.163 1.00 1.09 C ATOM 711 C GLY A 42 10.080 6.429 3.943 1.00 0.60 C ATOM 712 O GLY A 42 9.668 7.099 4.881 1.00 1.78 O ATOM 0 H GLY A 42 11.068 4.585 6.188 1.00 0.67 H new ATOM 0 HA2 GLY A 42 11.954 5.447 3.523 1.00 1.09 H new ATOM 0 HA3 GLY A 42 10.639 4.346 3.883 1.00 1.09 H new ATOM 716 N GLU A 43 9.667 6.598 2.692 1.00 0.98 N ATOM 717 CA GLU A 43 8.579 7.462 2.264 1.00 0.55 C ATOM 718 C GLU A 43 8.536 7.324 0.750 1.00 0.50 C ATOM 719 O GLU A 43 7.537 6.896 0.175 1.00 0.50 O ATOM 720 CB GLU A 43 8.816 8.923 2.672 1.00 0.71 C ATOM 721 CG GLU A 43 7.832 9.899 2.014 1.00 1.76 C ATOM 722 CD GLU A 43 8.467 10.685 0.867 1.00 2.25 C ATOM 723 OE1 GLU A 43 9.335 11.531 1.165 1.00 2.48 O ATOM 724 OE2 GLU A 43 8.075 10.423 -0.293 1.00 3.67 O ATOM 0 H GLU A 43 10.106 6.110 1.911 1.00 0.98 H new ATOM 0 HA GLU A 43 7.638 7.175 2.733 1.00 0.55 H new ATOM 0 HB2 GLU A 43 8.734 9.009 3.755 1.00 0.71 H new ATOM 0 HB3 GLU A 43 9.834 9.208 2.406 1.00 0.71 H new ATOM 0 HG2 GLU A 43 6.972 9.345 1.638 1.00 1.76 H new ATOM 0 HG3 GLU A 43 7.459 10.596 2.765 1.00 1.76 H new ATOM 731 N GLU A 44 9.678 7.601 0.114 1.00 0.53 N ATOM 732 CA GLU A 44 9.708 7.609 -1.350 1.00 0.52 C ATOM 733 C GLU A 44 9.571 6.200 -1.879 1.00 0.49 C ATOM 734 O GLU A 44 8.862 5.980 -2.858 1.00 0.47 O ATOM 735 CB GLU A 44 11.004 8.190 -1.899 1.00 0.60 C ATOM 736 CG GLU A 44 11.022 8.173 -3.441 1.00 1.28 C ATOM 737 CD GLU A 44 12.386 8.571 -3.998 1.00 2.00 C ATOM 738 OE1 GLU A 44 12.862 9.666 -3.627 1.00 2.57 O ATOM 739 OE2 GLU A 44 12.929 7.781 -4.800 1.00 3.24 O ATOM 0 H GLU A 44 10.565 7.816 0.570 1.00 0.53 H new ATOM 0 HA GLU A 44 8.876 8.234 -1.675 1.00 0.52 H new ATOM 0 HB2 GLU A 44 11.124 9.213 -1.544 1.00 0.60 H new ATOM 0 HB3 GLU A 44 11.850 7.619 -1.518 1.00 0.60 H new ATOM 0 HG2 GLU A 44 10.762 7.176 -3.796 1.00 1.28 H new ATOM 0 HG3 GLU A 44 10.262 8.855 -3.821 1.00 1.28 H new ATOM 746 N VAL A 45 10.184 5.222 -1.204 1.00 0.53 N ATOM 747 CA VAL A 45 9.962 3.839 -1.598 1.00 0.56 C ATOM 748 C VAL A 45 8.476 3.504 -1.702 1.00 0.58 C ATOM 749 O VAL A 45 8.083 2.625 -2.468 1.00 0.62 O ATOM 750 CB VAL A 45 10.633 2.896 -0.598 1.00 0.63 C ATOM 751 CG1 VAL A 45 12.126 2.751 -0.897 1.00 1.08 C ATOM 752 CG2 VAL A 45 10.411 3.338 0.857 1.00 0.93 C ATOM 0 H VAL A 45 10.813 5.359 -0.413 1.00 0.53 H new ATOM 0 HA VAL A 45 10.403 3.707 -2.586 1.00 0.56 H new ATOM 0 HB VAL A 45 10.160 1.921 -0.715 1.00 0.63 H new ATOM 0 HG11 VAL A 45 12.578 2.075 -0.171 1.00 1.08 H new ATOM 0 HG12 VAL A 45 12.259 2.347 -1.901 1.00 1.08 H new ATOM 0 HG13 VAL A 45 12.606 3.727 -0.833 1.00 1.08 H new ATOM 0 HG21 VAL A 45 10.906 2.638 1.530 1.00 0.93 H new ATOM 0 HG22 VAL A 45 10.826 4.335 1.002 1.00 0.93 H new ATOM 0 HG23 VAL A 45 9.343 3.355 1.073 1.00 0.93 H new ATOM 762 N LEU A 46 7.632 4.227 -0.963 1.00 0.59 N ATOM 763 CA LEU A 46 6.214 3.823 -0.985 1.00 0.58 C ATOM 764 C LEU A 46 5.553 4.379 -2.230 1.00 0.54 C ATOM 765 O LEU A 46 4.598 3.811 -2.753 1.00 0.59 O ATOM 766 CB LEU A 46 5.461 4.243 0.276 1.00 0.66 C ATOM 767 CG LEU A 46 6.276 4.005 1.555 1.00 0.64 C ATOM 768 CD1 LEU A 46 5.383 3.980 2.797 1.00 0.80 C ATOM 769 CD2 LEU A 46 7.036 2.686 1.572 1.00 0.68 C ATOM 0 H LEU A 46 7.871 5.032 -0.384 1.00 0.59 H new ATOM 0 HA LEU A 46 6.175 2.734 -1.007 1.00 0.58 H new ATOM 0 HB2 LEU A 46 5.202 5.299 0.206 1.00 0.66 H new ATOM 0 HB3 LEU A 46 4.525 3.689 0.338 1.00 0.66 H new ATOM 0 HG LEU A 46 6.980 4.837 1.567 1.00 0.64 H new ATOM 0 HD11 LEU A 46 5.996 3.809 3.682 1.00 0.80 H new ATOM 0 HD12 LEU A 46 4.866 4.935 2.892 1.00 0.80 H new ATOM 0 HD13 LEU A 46 4.651 3.178 2.703 1.00 0.80 H new ATOM 0 HD21 LEU A 46 7.586 2.595 2.509 1.00 0.68 H new ATOM 0 HD22 LEU A 46 6.332 1.859 1.483 1.00 0.68 H new ATOM 0 HD23 LEU A 46 7.736 2.658 0.737 1.00 0.68 H new ATOM 781 N ARG A 47 6.109 5.472 -2.746 1.00 0.48 N ATOM 782 CA ARG A 47 5.710 6.016 -4.018 1.00 0.48 C ATOM 783 C ARG A 47 6.314 5.230 -5.176 1.00 0.48 C ATOM 784 O ARG A 47 5.705 5.179 -6.238 1.00 0.53 O ATOM 785 CB ARG A 47 6.134 7.478 -4.042 1.00 0.50 C ATOM 786 CG ARG A 47 5.577 8.150 -5.288 1.00 1.28 C ATOM 787 CD ARG A 47 5.652 9.662 -5.097 1.00 1.16 C ATOM 788 NE ARG A 47 5.760 10.329 -6.395 1.00 2.04 N ATOM 789 CZ ARG A 47 6.891 10.396 -7.109 1.00 2.73 C ATOM 790 NH1 ARG A 47 8.017 9.844 -6.646 1.00 3.20 N ATOM 791 NH2 ARG A 47 6.893 11.011 -8.290 1.00 3.73 N ATOM 0 H ARG A 47 6.850 5.999 -2.284 1.00 0.48 H new ATOM 0 HA ARG A 47 4.630 5.940 -4.141 1.00 0.48 H new ATOM 0 HB2 ARG A 47 5.771 7.987 -3.149 1.00 0.50 H new ATOM 0 HB3 ARG A 47 7.221 7.552 -4.032 1.00 0.50 H new ATOM 0 HG2 ARG A 47 6.148 7.850 -6.167 1.00 1.28 H new ATOM 0 HG3 ARG A 47 4.546 7.840 -5.457 1.00 1.28 H new ATOM 0 HD2 ARG A 47 4.764 10.014 -4.571 1.00 1.16 H new ATOM 0 HD3 ARG A 47 6.512 9.916 -4.477 1.00 1.16 H new ATOM 0 HE ARG A 47 4.924 10.769 -6.779 1.00 2.04 H new ATOM 0 HH11 ARG A 47 8.018 9.368 -5.744 1.00 3.20 H new ATOM 0 HH12 ARG A 47 8.875 9.899 -7.195 1.00 3.20 H new ATOM 0 HH21 ARG A 47 6.035 11.429 -8.649 1.00 3.73 H new ATOM 0 HH22 ARG A 47 7.753 11.064 -8.836 1.00 3.73 H new ATOM 805 N GLU A 48 7.459 4.569 -4.994 1.00 0.46 N ATOM 806 CA GLU A 48 8.062 3.783 -6.070 1.00 0.51 C ATOM 807 C GLU A 48 7.217 2.553 -6.393 1.00 0.50 C ATOM 808 O GLU A 48 7.344 1.981 -7.469 1.00 0.60 O ATOM 809 CB GLU A 48 9.493 3.354 -5.700 1.00 0.55 C ATOM 810 CG GLU A 48 10.559 4.138 -6.481 1.00 0.69 C ATOM 811 CD GLU A 48 11.666 3.206 -6.979 1.00 0.98 C ATOM 812 OE1 GLU A 48 12.613 2.961 -6.199 1.00 2.04 O ATOM 813 OE2 GLU A 48 11.536 2.732 -8.129 1.00 1.86 O ATOM 0 H GLU A 48 7.983 4.562 -4.119 1.00 0.46 H new ATOM 0 HA GLU A 48 8.104 4.417 -6.956 1.00 0.51 H new ATOM 0 HB2 GLU A 48 9.649 3.500 -4.631 1.00 0.55 H new ATOM 0 HB3 GLU A 48 9.612 2.289 -5.897 1.00 0.55 H new ATOM 0 HG2 GLU A 48 10.096 4.645 -7.328 1.00 0.69 H new ATOM 0 HG3 GLU A 48 10.988 4.911 -5.843 1.00 0.69 H new ATOM 820 N GLN A 49 6.331 2.166 -5.477 1.00 0.44 N ATOM 821 CA GLN A 49 5.445 1.029 -5.652 1.00 0.44 C ATOM 822 C GLN A 49 3.989 1.456 -5.497 1.00 0.43 C ATOM 823 O GLN A 49 3.090 0.626 -5.393 1.00 0.44 O ATOM 824 CB GLN A 49 5.811 -0.012 -4.608 1.00 0.45 C ATOM 825 CG GLN A 49 7.287 -0.426 -4.672 1.00 0.44 C ATOM 826 CD GLN A 49 7.607 -1.244 -5.919 1.00 0.90 C ATOM 827 OE1 GLN A 49 6.731 -1.552 -6.713 1.00 1.66 O ATOM 828 NE2 GLN A 49 8.864 -1.635 -6.096 1.00 0.90 N ATOM 0 H GLN A 49 6.211 2.643 -4.583 1.00 0.44 H new ATOM 0 HA GLN A 49 5.559 0.613 -6.653 1.00 0.44 H new ATOM 0 HB2 GLN A 49 5.592 0.383 -3.616 1.00 0.45 H new ATOM 0 HB3 GLN A 49 5.185 -0.894 -4.746 1.00 0.45 H new ATOM 0 HG2 GLN A 49 7.913 0.466 -4.655 1.00 0.44 H new ATOM 0 HG3 GLN A 49 7.537 -1.008 -3.785 1.00 0.44 H new ATOM 0 HE21 GLN A 49 9.581 -1.367 -5.422 1.00 0.90 H new ATOM 0 HE22 GLN A 49 9.112 -2.203 -6.906 1.00 0.90 H new ATOM 837 N ALA A 50 3.749 2.762 -5.435 1.00 0.45 N ATOM 838 CA ALA A 50 2.407 3.288 -5.318 1.00 0.47 C ATOM 839 C ALA A 50 1.518 2.768 -6.445 1.00 0.49 C ATOM 840 O ALA A 50 1.956 2.634 -7.585 1.00 0.57 O ATOM 841 CB ALA A 50 2.427 4.808 -5.344 1.00 0.57 C ATOM 0 H ALA A 50 4.478 3.475 -5.465 1.00 0.45 H new ATOM 0 HA ALA A 50 1.998 2.951 -4.365 1.00 0.47 H new ATOM 0 HB1 ALA A 50 1.409 5.187 -5.255 1.00 0.57 H new ATOM 0 HB2 ALA A 50 3.026 5.178 -4.512 1.00 0.57 H new ATOM 0 HB3 ALA A 50 2.861 5.150 -6.284 1.00 0.57 H new ATOM 847 N GLY A 51 0.251 2.501 -6.122 1.00 0.48 N ATOM 848 CA GLY A 51 -0.724 1.895 -7.010 1.00 0.57 C ATOM 849 C GLY A 51 -0.190 0.630 -7.691 1.00 0.56 C ATOM 850 O GLY A 51 -0.673 0.262 -8.762 1.00 0.65 O ATOM 0 H GLY A 51 -0.131 2.711 -5.200 1.00 0.48 H new ATOM 0 HA2 GLY A 51 -1.622 1.648 -6.444 1.00 0.57 H new ATOM 0 HA3 GLY A 51 -1.016 2.618 -7.771 1.00 0.57 H new ATOM 854 N GLY A 52 0.808 -0.031 -7.098 1.00 0.50 N ATOM 855 CA GLY A 52 1.579 -1.087 -7.714 1.00 0.48 C ATOM 856 C GLY A 52 2.000 -2.079 -6.643 1.00 0.46 C ATOM 857 O GLY A 52 1.714 -1.897 -5.460 1.00 0.49 O ATOM 0 H GLY A 52 1.103 0.170 -6.142 1.00 0.50 H new ATOM 0 HA2 GLY A 52 0.987 -1.588 -8.480 1.00 0.48 H new ATOM 0 HA3 GLY A 52 2.457 -0.673 -8.210 1.00 0.48 H new ATOM 861 N ASP A 53 2.623 -3.175 -7.049 1.00 0.49 N ATOM 862 CA ASP A 53 2.915 -4.285 -6.179 1.00 0.49 C ATOM 863 C ASP A 53 4.189 -4.006 -5.406 1.00 0.48 C ATOM 864 O ASP A 53 5.292 -4.208 -5.895 1.00 0.60 O ATOM 865 CB ASP A 53 3.016 -5.603 -6.968 1.00 0.55 C ATOM 866 CG ASP A 53 3.079 -5.477 -8.491 1.00 2.08 C ATOM 867 OD1 ASP A 53 4.039 -4.858 -8.991 1.00 3.58 O ATOM 868 OD2 ASP A 53 2.104 -5.925 -9.134 1.00 2.81 O ATOM 0 H ASP A 53 2.941 -3.312 -8.008 1.00 0.49 H new ATOM 0 HA ASP A 53 2.094 -4.400 -5.471 1.00 0.49 H new ATOM 0 HB2 ASP A 53 3.905 -6.136 -6.632 1.00 0.55 H new ATOM 0 HB3 ASP A 53 2.157 -6.222 -6.711 1.00 0.55 H new ATOM 873 N ALA A 54 4.049 -3.588 -4.151 1.00 0.48 N ATOM 874 CA ALA A 54 5.226 -3.319 -3.351 1.00 0.48 C ATOM 875 C ALA A 54 5.639 -4.552 -2.565 1.00 0.53 C ATOM 876 O ALA A 54 6.621 -4.487 -1.845 1.00 0.56 O ATOM 877 CB ALA A 54 4.961 -2.139 -2.418 1.00 0.48 C ATOM 0 H ALA A 54 3.157 -3.433 -3.682 1.00 0.48 H new ATOM 0 HA ALA A 54 6.050 -3.060 -4.015 1.00 0.48 H new ATOM 0 HB1 ALA A 54 5.850 -1.942 -1.819 1.00 0.48 H new ATOM 0 HB2 ALA A 54 4.718 -1.256 -3.009 1.00 0.48 H new ATOM 0 HB3 ALA A 54 4.125 -2.376 -1.760 1.00 0.48 H new ATOM 883 N THR A 55 4.896 -5.656 -2.655 1.00 0.60 N ATOM 884 CA THR A 55 5.064 -6.853 -1.855 1.00 0.63 C ATOM 885 C THR A 55 6.460 -7.415 -1.976 1.00 0.64 C ATOM 886 O THR A 55 7.040 -7.782 -0.965 1.00 0.64 O ATOM 887 CB THR A 55 4.037 -7.872 -2.344 1.00 0.74 C ATOM 888 OG1 THR A 55 2.729 -7.350 -2.208 1.00 1.00 O ATOM 889 CG2 THR A 55 4.128 -9.153 -1.541 1.00 0.99 C ATOM 0 H THR A 55 4.127 -5.736 -3.321 1.00 0.60 H new ATOM 0 HA THR A 55 4.913 -6.617 -0.802 1.00 0.63 H new ATOM 0 HB THR A 55 4.249 -8.083 -3.392 1.00 0.74 H new ATOM 0 HG1 THR A 55 2.244 -7.458 -3.053 1.00 1.00 H new ATOM 0 HG21 THR A 55 3.388 -9.865 -1.906 1.00 0.99 H new ATOM 0 HG22 THR A 55 5.125 -9.580 -1.648 1.00 0.99 H new ATOM 0 HG23 THR A 55 3.937 -8.938 -0.490 1.00 0.99 H new ATOM 897 N GLU A 56 7.003 -7.476 -3.189 1.00 0.68 N ATOM 898 CA GLU A 56 8.361 -7.947 -3.398 1.00 0.71 C ATOM 899 C GLU A 56 9.338 -7.216 -2.471 1.00 0.67 C ATOM 900 O GLU A 56 10.220 -7.842 -1.900 1.00 0.81 O ATOM 901 CB GLU A 56 8.733 -7.774 -4.877 1.00 0.79 C ATOM 902 CG GLU A 56 8.402 -6.364 -5.412 1.00 2.10 C ATOM 903 CD GLU A 56 9.318 -5.905 -6.552 1.00 3.06 C ATOM 904 OE1 GLU A 56 10.525 -6.217 -6.484 1.00 3.80 O ATOM 905 OE2 GLU A 56 8.818 -5.193 -7.448 1.00 3.95 O ATOM 0 H GLU A 56 6.517 -7.203 -4.043 1.00 0.68 H new ATOM 0 HA GLU A 56 8.425 -9.006 -3.149 1.00 0.71 H new ATOM 0 HB2 GLU A 56 9.798 -7.966 -5.005 1.00 0.79 H new ATOM 0 HB3 GLU A 56 8.202 -8.518 -5.471 1.00 0.79 H new ATOM 0 HG2 GLU A 56 7.369 -6.351 -5.760 1.00 2.10 H new ATOM 0 HG3 GLU A 56 8.471 -5.649 -4.592 1.00 2.10 H new ATOM 912 N ASN A 57 9.119 -5.918 -2.251 1.00 0.61 N ATOM 913 CA ASN A 57 9.912 -5.069 -1.377 1.00 0.54 C ATOM 914 C ASN A 57 9.578 -5.388 0.065 1.00 0.47 C ATOM 915 O ASN A 57 10.460 -5.590 0.898 1.00 0.50 O ATOM 916 CB ASN A 57 9.561 -3.599 -1.635 1.00 0.55 C ATOM 917 CG ASN A 57 10.794 -2.801 -1.997 1.00 0.95 C ATOM 918 OD1 ASN A 57 11.714 -2.660 -1.203 1.00 2.46 O ATOM 919 ND2 ASN A 57 10.816 -2.260 -3.206 1.00 1.36 N ATOM 0 H ASN A 57 8.352 -5.415 -2.698 1.00 0.61 H new ATOM 0 HA ASN A 57 10.970 -5.244 -1.572 1.00 0.54 H new ATOM 0 HB2 ASN A 57 8.831 -3.532 -2.442 1.00 0.55 H new ATOM 0 HB3 ASN A 57 9.095 -3.172 -0.747 1.00 0.55 H new ATOM 0 HD21 ASN A 57 11.619 -1.704 -3.502 1.00 1.36 H new ATOM 0 HD22 ASN A 57 10.030 -2.399 -3.841 1.00 1.36 H new ATOM 926 N PHE A 58 8.276 -5.416 0.359 1.00 0.52 N ATOM 927 CA PHE A 58 7.872 -5.753 1.744 1.00 0.49 C ATOM 928 C PHE A 58 8.459 -7.086 2.244 1.00 0.48 C ATOM 929 O PHE A 58 8.737 -7.244 3.432 1.00 0.47 O ATOM 930 CB PHE A 58 6.351 -5.768 1.858 1.00 0.60 C ATOM 931 CG PHE A 58 5.777 -5.720 3.266 1.00 0.61 C ATOM 932 CD1 PHE A 58 5.644 -6.894 4.031 1.00 1.77 C ATOM 933 CD2 PHE A 58 5.328 -4.494 3.798 1.00 1.59 C ATOM 934 CE1 PHE A 58 5.062 -6.840 5.311 1.00 1.84 C ATOM 935 CE2 PHE A 58 4.746 -4.440 5.075 1.00 1.80 C ATOM 936 CZ PHE A 58 4.619 -5.613 5.837 1.00 1.15 C ATOM 0 H PHE A 58 7.516 -5.223 -0.293 1.00 0.52 H new ATOM 0 HA PHE A 58 8.284 -4.975 2.387 1.00 0.49 H new ATOM 0 HB2 PHE A 58 5.958 -4.918 1.300 1.00 0.60 H new ATOM 0 HB3 PHE A 58 5.981 -6.669 1.369 1.00 0.60 H new ATOM 0 HD1 PHE A 58 5.989 -7.838 3.635 1.00 1.77 H new ATOM 0 HD2 PHE A 58 5.433 -3.589 3.219 1.00 1.59 H new ATOM 0 HE1 PHE A 58 4.955 -7.744 5.892 1.00 1.84 H new ATOM 0 HE2 PHE A 58 4.397 -3.498 5.471 1.00 1.80 H new ATOM 0 HZ PHE A 58 4.182 -5.573 6.824 1.00 1.15 H new ATOM 946 N GLU A 59 8.662 -8.048 1.354 1.00 0.62 N ATOM 947 CA GLU A 59 9.251 -9.337 1.680 1.00 0.73 C ATOM 948 C GLU A 59 10.771 -9.257 1.604 1.00 0.73 C ATOM 949 O GLU A 59 11.442 -9.953 2.358 1.00 0.81 O ATOM 950 CB GLU A 59 8.722 -10.386 0.693 1.00 0.92 C ATOM 951 CG GLU A 59 7.649 -11.255 1.351 1.00 1.26 C ATOM 952 CD GLU A 59 8.269 -12.333 2.242 1.00 1.56 C ATOM 953 OE1 GLU A 59 8.724 -13.350 1.674 1.00 2.32 O ATOM 954 OE2 GLU A 59 8.247 -12.135 3.478 1.00 2.18 O ATOM 0 H GLU A 59 8.417 -7.951 0.369 1.00 0.62 H new ATOM 0 HA GLU A 59 8.977 -9.620 2.696 1.00 0.73 H new ATOM 0 HB2 GLU A 59 8.308 -9.890 -0.185 1.00 0.92 H new ATOM 0 HB3 GLU A 59 9.543 -11.013 0.347 1.00 0.92 H new ATOM 0 HG2 GLU A 59 6.985 -10.627 1.946 1.00 1.26 H new ATOM 0 HG3 GLU A 59 7.038 -11.725 0.581 1.00 1.26 H new ATOM 961 N ASP A 60 11.315 -8.386 0.748 1.00 0.76 N ATOM 962 CA ASP A 60 12.753 -8.192 0.602 1.00 0.93 C ATOM 963 C ASP A 60 13.328 -7.840 1.954 1.00 0.82 C ATOM 964 O ASP A 60 14.281 -8.456 2.427 1.00 0.90 O ATOM 965 CB ASP A 60 13.070 -7.050 -0.375 1.00 1.14 C ATOM 966 CG ASP A 60 14.382 -7.304 -1.107 1.00 1.73 C ATOM 967 OD1 ASP A 60 14.352 -8.124 -2.050 1.00 1.83 O ATOM 968 OD2 ASP A 60 15.391 -6.674 -0.723 1.00 3.17 O ATOM 0 H ASP A 60 10.760 -7.792 0.133 1.00 0.76 H new ATOM 0 HA ASP A 60 13.188 -9.112 0.211 1.00 0.93 H new ATOM 0 HB2 ASP A 60 12.260 -6.950 -1.098 1.00 1.14 H new ATOM 0 HB3 ASP A 60 13.130 -6.107 0.169 1.00 1.14 H new ATOM 973 N VAL A 61 12.711 -6.843 2.597 1.00 0.73 N ATOM 974 CA VAL A 61 13.183 -6.458 3.903 1.00 0.79 C ATOM 975 C VAL A 61 12.817 -7.523 4.940 1.00 0.62 C ATOM 976 O VAL A 61 13.517 -7.688 5.936 1.00 0.85 O ATOM 977 CB VAL A 61 12.711 -5.045 4.290 1.00 1.01 C ATOM 978 CG1 VAL A 61 11.188 -4.966 4.284 1.00 1.92 C ATOM 979 CG2 VAL A 61 13.214 -4.546 5.658 1.00 2.78 C ATOM 0 H VAL A 61 11.915 -6.314 2.240 1.00 0.73 H new ATOM 0 HA VAL A 61 14.271 -6.402 3.875 1.00 0.79 H new ATOM 0 HB VAL A 61 13.149 -4.395 3.532 1.00 1.01 H new ATOM 0 HG11 VAL A 61 10.875 -3.959 4.560 1.00 1.92 H new ATOM 0 HG12 VAL A 61 10.815 -5.201 3.287 1.00 1.92 H new ATOM 0 HG13 VAL A 61 10.784 -5.681 5.000 1.00 1.92 H new ATOM 0 HG21 VAL A 61 12.830 -3.543 5.843 1.00 2.78 H new ATOM 0 HG22 VAL A 61 12.865 -5.218 6.441 1.00 2.78 H new ATOM 0 HG23 VAL A 61 14.304 -4.523 5.659 1.00 2.78 H new ATOM 989 N GLY A 62 11.721 -8.254 4.711 1.00 0.46 N ATOM 990 CA GLY A 62 11.284 -9.287 5.629 1.00 0.63 C ATOM 991 C GLY A 62 10.633 -8.632 6.841 1.00 0.78 C ATOM 992 O GLY A 62 11.028 -8.901 7.975 1.00 1.65 O ATOM 0 H GLY A 62 11.124 -8.141 3.891 1.00 0.46 H new ATOM 0 HA2 GLY A 62 10.576 -9.954 5.136 1.00 0.63 H new ATOM 0 HA3 GLY A 62 12.132 -9.897 5.941 1.00 0.63 H new ATOM 996 N HIS A 63 9.672 -7.729 6.593 1.00 0.72 N ATOM 997 CA HIS A 63 9.102 -6.827 7.592 1.00 0.72 C ATOM 998 C HIS A 63 8.692 -7.535 8.884 1.00 0.91 C ATOM 999 O HIS A 63 8.263 -8.688 8.879 1.00 1.58 O ATOM 1000 CB HIS A 63 7.868 -6.110 7.026 1.00 0.69 C ATOM 1001 CG HIS A 63 8.112 -4.816 6.297 1.00 0.61 C ATOM 1002 ND1 HIS A 63 8.331 -4.735 4.958 1.00 0.67 N ATOM 1003 CD2 HIS A 63 8.044 -3.539 6.792 1.00 0.52 C ATOM 1004 CE1 HIS A 63 8.431 -3.442 4.628 1.00 0.59 C ATOM 1005 NE2 HIS A 63 8.256 -2.668 5.710 1.00 0.50 N ATOM 0 H HIS A 63 9.263 -7.607 5.667 1.00 0.72 H new ATOM 0 HA HIS A 63 9.893 -6.116 7.832 1.00 0.72 H new ATOM 0 HB2 HIS A 63 7.360 -6.793 6.345 1.00 0.69 H new ATOM 0 HB3 HIS A 63 7.182 -5.912 7.850 1.00 0.69 H new ATOM 0 HD1 HIS A 63 8.406 -5.524 4.316 1.00 0.67 H new ATOM 0 HD2 HIS A 63 7.862 -3.256 7.818 1.00 0.52 H new ATOM 0 HE1 HIS A 63 8.625 -3.074 3.632 1.00 0.59 H new ATOM 1013 N SER A 64 8.752 -6.783 9.987 1.00 0.61 N ATOM 1014 CA SER A 64 8.290 -7.230 11.290 1.00 0.73 C ATOM 1015 C SER A 64 6.759 -7.254 11.367 1.00 0.71 C ATOM 1016 O SER A 64 6.061 -6.655 10.547 1.00 0.63 O ATOM 1017 CB SER A 64 8.844 -6.263 12.335 1.00 0.81 C ATOM 1018 OG SER A 64 10.250 -6.192 12.225 1.00 1.71 O ATOM 0 H SER A 64 9.129 -5.835 9.992 1.00 0.61 H new ATOM 0 HA SER A 64 8.640 -8.247 11.469 1.00 0.73 H new ATOM 0 HB2 SER A 64 8.409 -5.274 12.195 1.00 0.81 H new ATOM 0 HB3 SER A 64 8.565 -6.595 13.335 1.00 0.81 H new ATOM 0 HG SER A 64 10.600 -5.569 12.896 1.00 1.71 H new ATOM 1024 N THR A 65 6.222 -7.910 12.396 1.00 0.87 N ATOM 1025 CA THR A 65 4.791 -8.025 12.595 1.00 0.96 C ATOM 1026 C THR A 65 4.164 -6.685 12.978 1.00 0.87 C ATOM 1027 O THR A 65 3.095 -6.359 12.472 1.00 0.90 O ATOM 1028 CB THR A 65 4.577 -9.112 13.649 1.00 1.19 C ATOM 1029 OG1 THR A 65 4.972 -10.335 13.064 1.00 1.44 O ATOM 1030 CG2 THR A 65 3.144 -9.205 14.165 1.00 1.27 C ATOM 0 H THR A 65 6.777 -8.376 13.114 1.00 0.87 H new ATOM 0 HA THR A 65 4.287 -8.308 11.670 1.00 0.96 H new ATOM 0 HB THR A 65 5.173 -8.864 14.527 1.00 1.19 H new ATOM 0 HG1 THR A 65 4.851 -11.061 13.711 1.00 1.44 H new ATOM 0 HG21 THR A 65 3.076 -9.999 14.908 1.00 1.27 H new ATOM 0 HG22 THR A 65 2.859 -8.256 14.620 1.00 1.27 H new ATOM 0 HG23 THR A 65 2.472 -9.426 13.336 1.00 1.27 H new ATOM 1038 N ASP A 66 4.847 -5.874 13.790 1.00 0.83 N ATOM 1039 CA ASP A 66 4.373 -4.534 14.149 1.00 0.83 C ATOM 1040 C ASP A 66 4.122 -3.721 12.880 1.00 0.69 C ATOM 1041 O ASP A 66 3.181 -2.936 12.777 1.00 0.74 O ATOM 1042 CB ASP A 66 5.433 -3.824 15.007 1.00 0.93 C ATOM 1043 CG ASP A 66 5.156 -3.971 16.498 1.00 1.45 C ATOM 1044 OD1 ASP A 66 4.362 -3.155 17.010 1.00 2.10 O ATOM 1045 OD2 ASP A 66 5.756 -4.893 17.093 1.00 2.36 O ATOM 0 H ASP A 66 5.739 -6.125 14.215 1.00 0.83 H new ATOM 0 HA ASP A 66 3.445 -4.621 14.715 1.00 0.83 H new ATOM 0 HB2 ASP A 66 6.417 -4.234 14.779 1.00 0.93 H new ATOM 0 HB3 ASP A 66 5.460 -2.766 14.746 1.00 0.93 H new ATOM 1050 N ALA A 67 4.955 -3.953 11.868 1.00 0.57 N ATOM 1051 CA ALA A 67 4.801 -3.315 10.581 1.00 0.49 C ATOM 1052 C ALA A 67 3.544 -3.838 9.910 1.00 0.55 C ATOM 1053 O ALA A 67 2.674 -3.081 9.485 1.00 0.64 O ATOM 1054 CB ALA A 67 6.039 -3.614 9.738 1.00 0.56 C ATOM 0 H ALA A 67 5.751 -4.588 11.926 1.00 0.57 H new ATOM 0 HA ALA A 67 4.703 -2.235 10.694 1.00 0.49 H new ATOM 0 HB1 ALA A 67 5.938 -3.139 8.762 1.00 0.56 H new ATOM 0 HB2 ALA A 67 6.924 -3.225 10.241 1.00 0.56 H new ATOM 0 HB3 ALA A 67 6.139 -4.692 9.608 1.00 0.56 H new ATOM 1060 N ARG A 68 3.415 -5.161 9.857 1.00 0.60 N ATOM 1061 CA ARG A 68 2.237 -5.761 9.278 1.00 0.71 C ATOM 1062 C ARG A 68 0.947 -5.209 9.967 1.00 0.78 C ATOM 1063 O ARG A 68 -0.109 -5.218 9.339 1.00 0.93 O ATOM 1064 CB ARG A 68 2.304 -7.284 9.449 1.00 0.83 C ATOM 1065 CG ARG A 68 2.263 -8.003 8.096 1.00 1.35 C ATOM 1066 CD ARG A 68 3.108 -9.280 8.138 1.00 1.86 C ATOM 1067 NE ARG A 68 2.353 -10.452 7.685 1.00 2.27 N ATOM 1068 CZ ARG A 68 2.905 -11.593 7.256 1.00 2.75 C ATOM 1069 NH1 ARG A 68 4.231 -11.722 7.204 1.00 3.48 N ATOM 1070 NH2 ARG A 68 2.119 -12.603 6.882 1.00 3.14 N ATOM 0 H ARG A 68 4.108 -5.824 10.206 1.00 0.60 H new ATOM 0 HA ARG A 68 2.198 -5.512 8.218 1.00 0.71 H new ATOM 0 HB2 ARG A 68 3.219 -7.552 9.977 1.00 0.83 H new ATOM 0 HB3 ARG A 68 1.470 -7.619 10.066 1.00 0.83 H new ATOM 0 HG2 ARG A 68 1.233 -8.251 7.841 1.00 1.35 H new ATOM 0 HG3 ARG A 68 2.635 -7.340 7.314 1.00 1.35 H new ATOM 0 HD2 ARG A 68 3.990 -9.152 7.511 1.00 1.86 H new ATOM 0 HD3 ARG A 68 3.462 -9.447 9.155 1.00 1.86 H new ATOM 0 HE ARG A 68 1.335 -10.394 7.698 1.00 2.27 H new ATOM 0 HH11 ARG A 68 4.830 -10.949 7.492 1.00 3.48 H new ATOM 0 HH12 ARG A 68 4.646 -12.594 6.876 1.00 3.48 H new ATOM 0 HH21 ARG A 68 1.105 -12.503 6.924 1.00 3.14 H new ATOM 0 HH22 ARG A 68 2.532 -13.476 6.554 1.00 3.14 H new ATOM 1084 N GLU A 69 1.003 -4.697 11.210 1.00 0.77 N ATOM 1085 CA GLU A 69 -0.162 -4.160 11.932 1.00 0.90 C ATOM 1086 C GLU A 69 -0.555 -2.763 11.487 1.00 0.88 C ATOM 1087 O GLU A 69 -1.727 -2.533 11.194 1.00 0.94 O ATOM 1088 CB GLU A 69 0.078 -4.085 13.447 1.00 1.08 C ATOM 1089 CG GLU A 69 -0.564 -5.275 14.149 1.00 1.39 C ATOM 1090 CD GLU A 69 -0.761 -4.984 15.636 1.00 1.57 C ATOM 1091 OE1 GLU A 69 0.204 -5.204 16.395 1.00 2.35 O ATOM 1092 OE2 GLU A 69 -1.882 -4.549 15.983 1.00 2.59 O ATOM 0 H GLU A 69 1.869 -4.645 11.746 1.00 0.77 H new ATOM 0 HA GLU A 69 -0.962 -4.862 11.696 1.00 0.90 H new ATOM 0 HB2 GLU A 69 1.149 -4.069 13.651 1.00 1.08 H new ATOM 0 HB3 GLU A 69 -0.335 -3.157 13.841 1.00 1.08 H new ATOM 0 HG2 GLU A 69 -1.525 -5.501 13.687 1.00 1.39 H new ATOM 0 HG3 GLU A 69 0.064 -6.158 14.026 1.00 1.39 H new ATOM 1099 N LEU A 70 0.391 -1.821 11.435 1.00 0.82 N ATOM 1100 CA LEU A 70 0.138 -0.514 10.873 1.00 0.89 C ATOM 1101 C LEU A 70 -0.465 -0.693 9.486 1.00 0.80 C ATOM 1102 O LEU A 70 -1.357 0.061 9.115 1.00 0.88 O ATOM 1103 CB LEU A 70 1.474 0.210 10.777 1.00 0.96 C ATOM 1104 CG LEU A 70 2.050 0.706 12.111 1.00 0.71 C ATOM 1105 CD1 LEU A 70 3.560 0.408 12.202 1.00 2.10 C ATOM 1106 CD2 LEU A 70 1.740 2.192 12.309 1.00 1.31 C ATOM 0 H LEU A 70 1.342 -1.952 11.781 1.00 0.82 H new ATOM 0 HA LEU A 70 -0.553 0.061 11.489 1.00 0.89 H new ATOM 0 HB2 LEU A 70 2.199 -0.460 10.314 1.00 0.96 H new ATOM 0 HB3 LEU A 70 1.358 1.064 10.110 1.00 0.96 H new ATOM 0 HG LEU A 70 1.570 0.163 12.925 1.00 0.71 H new ATOM 0 HD11 LEU A 70 3.945 0.769 13.156 1.00 2.10 H new ATOM 0 HD12 LEU A 70 3.724 -0.667 12.128 1.00 2.10 H new ATOM 0 HD13 LEU A 70 4.080 0.911 11.387 1.00 2.10 H new ATOM 0 HD21 LEU A 70 2.156 2.527 13.259 1.00 1.31 H new ATOM 0 HD22 LEU A 70 2.183 2.768 11.496 1.00 1.31 H new ATOM 0 HD23 LEU A 70 0.660 2.341 12.312 1.00 1.31 H new ATOM 1118 N SER A 71 -0.071 -1.741 8.743 1.00 0.69 N ATOM 1119 CA SER A 71 -0.777 -1.956 7.483 1.00 0.78 C ATOM 1120 C SER A 71 -2.286 -1.990 7.656 1.00 0.80 C ATOM 1121 O SER A 71 -3.037 -1.367 6.913 1.00 0.93 O ATOM 1122 CB SER A 71 -0.329 -3.191 6.695 1.00 0.89 C ATOM 1123 OG SER A 71 0.891 -3.699 7.159 1.00 1.53 O ATOM 0 H SER A 71 0.672 -2.401 8.971 1.00 0.69 H new ATOM 0 HA SER A 71 -0.499 -1.084 6.891 1.00 0.78 H new ATOM 0 HB2 SER A 71 -1.094 -3.964 6.768 1.00 0.89 H new ATOM 0 HB3 SER A 71 -0.236 -2.933 5.640 1.00 0.89 H new ATOM 0 HG SER A 71 1.147 -4.477 6.621 1.00 1.53 H new ATOM 1129 N LYS A 72 -2.762 -2.716 8.652 1.00 0.75 N ATOM 1130 CA LYS A 72 -4.184 -2.897 8.868 1.00 0.82 C ATOM 1131 C LYS A 72 -4.902 -1.557 9.028 1.00 0.79 C ATOM 1132 O LYS A 72 -6.039 -1.430 8.574 1.00 0.99 O ATOM 1133 CB LYS A 72 -4.349 -3.804 10.093 1.00 0.89 C ATOM 1134 CG LYS A 72 -5.632 -4.631 10.023 1.00 1.07 C ATOM 1135 CD LYS A 72 -6.879 -3.846 10.445 1.00 2.77 C ATOM 1136 CE LYS A 72 -7.962 -3.996 9.371 1.00 3.76 C ATOM 1137 NZ LYS A 72 -9.229 -3.358 9.777 1.00 5.35 N ATOM 0 H LYS A 72 -2.173 -3.196 9.333 1.00 0.75 H new ATOM 0 HA LYS A 72 -4.648 -3.368 8.001 1.00 0.82 H new ATOM 0 HB2 LYS A 72 -3.491 -4.472 10.168 1.00 0.89 H new ATOM 0 HB3 LYS A 72 -4.359 -3.195 10.997 1.00 0.89 H new ATOM 0 HG2 LYS A 72 -5.767 -4.995 9.005 1.00 1.07 H new ATOM 0 HG3 LYS A 72 -5.528 -5.507 10.663 1.00 1.07 H new ATOM 0 HD2 LYS A 72 -7.247 -4.214 11.403 1.00 2.77 H new ATOM 0 HD3 LYS A 72 -6.631 -2.794 10.582 1.00 2.77 H new ATOM 0 HE2 LYS A 72 -7.614 -3.551 8.439 1.00 3.76 H new ATOM 0 HE3 LYS A 72 -8.135 -5.054 9.174 1.00 3.76 H new ATOM 0 HZ1 LYS A 72 -9.936 -3.481 9.025 1.00 5.35 H new ATOM 0 HZ2 LYS A 72 -9.575 -3.799 10.653 1.00 5.35 H new ATOM 0 HZ3 LYS A 72 -9.070 -2.343 9.940 1.00 5.35 H new ATOM 1151 N THR A 73 -4.260 -0.564 9.646 1.00 0.60 N ATOM 1152 CA THR A 73 -4.850 0.748 9.884 1.00 0.55 C ATOM 1153 C THR A 73 -4.725 1.637 8.637 1.00 0.58 C ATOM 1154 O THR A 73 -5.295 2.724 8.584 1.00 0.71 O ATOM 1155 CB THR A 73 -4.185 1.376 11.121 1.00 0.55 C ATOM 1156 OG1 THR A 73 -2.823 1.609 10.875 1.00 2.46 O ATOM 1157 CG2 THR A 73 -4.264 0.455 12.347 1.00 2.35 C ATOM 0 H THR A 73 -3.307 -0.652 9.998 1.00 0.60 H new ATOM 0 HA THR A 73 -5.917 0.647 10.082 1.00 0.55 H new ATOM 0 HB THR A 73 -4.721 2.304 11.320 1.00 0.55 H new ATOM 0 HG1 THR A 73 -2.530 1.064 10.115 1.00 2.46 H new ATOM 0 HG21 THR A 73 -3.782 0.938 13.197 1.00 2.35 H new ATOM 0 HG22 THR A 73 -5.309 0.257 12.587 1.00 2.35 H new ATOM 0 HG23 THR A 73 -3.757 -0.485 12.129 1.00 2.35 H new ATOM 1165 N PHE A 74 -4.006 1.158 7.621 1.00 0.60 N ATOM 1166 CA PHE A 74 -3.794 1.793 6.331 1.00 0.63 C ATOM 1167 C PHE A 74 -4.678 1.175 5.258 1.00 0.63 C ATOM 1168 O PHE A 74 -4.909 1.799 4.228 1.00 0.70 O ATOM 1169 CB PHE A 74 -2.320 1.625 5.951 1.00 0.70 C ATOM 1170 CG PHE A 74 -1.329 2.191 6.931 1.00 0.62 C ATOM 1171 CD1 PHE A 74 -1.737 3.109 7.917 1.00 2.19 C ATOM 1172 CD2 PHE A 74 0.013 1.778 6.858 1.00 1.73 C ATOM 1173 CE1 PHE A 74 -0.822 3.573 8.862 1.00 2.22 C ATOM 1174 CE2 PHE A 74 0.943 2.307 7.752 1.00 1.72 C ATOM 1175 CZ PHE A 74 0.507 3.163 8.771 1.00 0.73 C ATOM 0 H PHE A 74 -3.528 0.259 7.687 1.00 0.60 H new ATOM 0 HA PHE A 74 -4.055 2.849 6.404 1.00 0.63 H new ATOM 0 HB2 PHE A 74 -2.114 0.562 5.826 1.00 0.70 H new ATOM 0 HB3 PHE A 74 -2.157 2.097 4.982 1.00 0.70 H new ATOM 0 HD1 PHE A 74 -2.760 3.455 7.942 1.00 2.19 H new ATOM 0 HD2 PHE A 74 0.321 1.057 6.115 1.00 1.73 H new ATOM 0 HE1 PHE A 74 -1.138 4.239 9.651 1.00 2.22 H new ATOM 0 HE2 PHE A 74 1.990 2.059 7.659 1.00 1.72 H new ATOM 0 HZ PHE A 74 1.218 3.514 9.504 1.00 0.73 H new ATOM 1185 N ILE A 75 -5.178 -0.047 5.447 1.00 0.62 N ATOM 1186 CA ILE A 75 -6.052 -0.650 4.462 1.00 0.60 C ATOM 1187 C ILE A 75 -7.267 0.248 4.288 1.00 0.61 C ATOM 1188 O ILE A 75 -7.914 0.649 5.252 1.00 0.71 O ATOM 1189 CB ILE A 75 -6.388 -2.102 4.852 1.00 0.63 C ATOM 1190 CG1 ILE A 75 -5.957 -3.047 3.725 1.00 0.80 C ATOM 1191 CG2 ILE A 75 -7.874 -2.356 5.132 1.00 0.84 C ATOM 1192 CD1 ILE A 75 -5.815 -4.481 4.243 1.00 1.03 C ATOM 0 H ILE A 75 -4.991 -0.626 6.266 1.00 0.62 H new ATOM 0 HA ILE A 75 -5.562 -0.726 3.491 1.00 0.60 H new ATOM 0 HB ILE A 75 -5.847 -2.287 5.780 1.00 0.63 H new ATOM 0 HG12 ILE A 75 -6.690 -3.018 2.919 1.00 0.80 H new ATOM 0 HG13 ILE A 75 -5.009 -2.711 3.305 1.00 0.80 H new ATOM 0 HG21 ILE A 75 -8.020 -3.403 5.399 1.00 0.84 H new ATOM 0 HG22 ILE A 75 -8.203 -1.722 5.956 1.00 0.84 H new ATOM 0 HG23 ILE A 75 -8.457 -2.124 4.241 1.00 0.84 H new ATOM 0 HD11 ILE A 75 -5.508 -5.134 3.426 1.00 1.03 H new ATOM 0 HD12 ILE A 75 -5.064 -4.510 5.032 1.00 1.03 H new ATOM 0 HD13 ILE A 75 -6.772 -4.821 4.640 1.00 1.03 H new ATOM 1204 N ILE A 76 -7.576 0.546 3.033 1.00 0.53 N ATOM 1205 CA ILE A 76 -8.734 1.338 2.666 1.00 0.55 C ATOM 1206 C ILE A 76 -9.625 0.540 1.730 1.00 0.59 C ATOM 1207 O ILE A 76 -10.625 1.083 1.271 1.00 0.71 O ATOM 1208 CB ILE A 76 -8.303 2.676 2.043 1.00 0.54 C ATOM 1209 CG1 ILE A 76 -7.437 2.463 0.786 1.00 0.52 C ATOM 1210 CG2 ILE A 76 -7.605 3.566 3.071 1.00 0.60 C ATOM 1211 CD1 ILE A 76 -8.318 2.391 -0.439 1.00 0.68 C ATOM 0 H ILE A 76 -7.021 0.239 2.234 1.00 0.53 H new ATOM 0 HA ILE A 76 -9.308 1.573 3.562 1.00 0.55 H new ATOM 0 HB ILE A 76 -9.205 3.197 1.723 1.00 0.54 H new ATOM 0 HG12 ILE A 76 -6.723 3.280 0.683 1.00 0.52 H new ATOM 0 HG13 ILE A 76 -6.859 1.544 0.883 1.00 0.52 H new ATOM 0 HG21 ILE A 76 -7.312 4.505 2.601 1.00 0.60 H new ATOM 0 HG22 ILE A 76 -8.286 3.771 3.897 1.00 0.60 H new ATOM 0 HG23 ILE A 76 -6.718 3.058 3.450 1.00 0.60 H new ATOM 0 HD11 ILE A 76 -7.699 2.240 -1.324 1.00 0.68 H new ATOM 0 HD12 ILE A 76 -9.015 1.559 -0.338 1.00 0.68 H new ATOM 0 HD13 ILE A 76 -8.876 3.322 -0.541 1.00 0.68 H new ATOM 1223 N GLY A 77 -9.265 -0.711 1.411 1.00 0.58 N ATOM 1224 CA GLY A 77 -10.001 -1.536 0.478 1.00 0.68 C ATOM 1225 C GLY A 77 -9.199 -2.776 0.118 1.00 0.55 C ATOM 1226 O GLY A 77 -8.243 -3.139 0.802 1.00 0.45 O ATOM 0 H GLY A 77 -8.444 -1.172 1.804 1.00 0.58 H new ATOM 0 HA2 GLY A 77 -10.956 -1.827 0.916 1.00 0.68 H new ATOM 0 HA3 GLY A 77 -10.224 -0.966 -0.424 1.00 0.68 H new ATOM 1230 N GLU A 78 -9.597 -3.439 -0.964 1.00 0.66 N ATOM 1231 CA GLU A 78 -8.932 -4.636 -1.441 1.00 0.53 C ATOM 1232 C GLU A 78 -9.074 -4.680 -2.967 1.00 0.54 C ATOM 1233 O GLU A 78 -9.961 -4.028 -3.510 1.00 0.68 O ATOM 1234 CB GLU A 78 -9.554 -5.827 -0.700 1.00 0.58 C ATOM 1235 CG GLU A 78 -8.741 -7.097 -0.895 1.00 1.85 C ATOM 1236 CD GLU A 78 -9.057 -7.795 -2.195 1.00 3.07 C ATOM 1237 OE1 GLU A 78 -10.243 -8.147 -2.371 1.00 3.38 O ATOM 1238 OE2 GLU A 78 -8.087 -7.942 -2.968 1.00 4.68 O ATOM 0 H GLU A 78 -10.394 -3.155 -1.534 1.00 0.66 H new ATOM 0 HA GLU A 78 -7.862 -4.659 -1.236 1.00 0.53 H new ATOM 0 HB2 GLU A 78 -9.623 -5.598 0.364 1.00 0.58 H new ATOM 0 HB3 GLU A 78 -10.571 -5.987 -1.058 1.00 0.58 H new ATOM 0 HG2 GLU A 78 -7.679 -6.852 -0.867 1.00 1.85 H new ATOM 0 HG3 GLU A 78 -8.933 -7.778 -0.066 1.00 1.85 H new ATOM 1245 N LEU A 79 -8.166 -5.365 -3.661 1.00 0.61 N ATOM 1246 CA LEU A 79 -8.140 -5.501 -5.106 1.00 0.79 C ATOM 1247 C LEU A 79 -9.379 -6.254 -5.567 1.00 0.64 C ATOM 1248 O LEU A 79 -9.569 -7.406 -5.208 1.00 1.02 O ATOM 1249 CB LEU A 79 -6.880 -6.283 -5.521 1.00 1.20 C ATOM 1250 CG LEU A 79 -5.761 -5.339 -5.941 1.00 0.79 C ATOM 1251 CD1 LEU A 79 -5.310 -4.390 -4.834 1.00 1.54 C ATOM 1252 CD2 LEU A 79 -4.581 -6.160 -6.458 1.00 1.66 C ATOM 0 H LEU A 79 -7.398 -5.859 -3.207 1.00 0.61 H new ATOM 0 HA LEU A 79 -8.125 -4.513 -5.566 1.00 0.79 H new ATOM 0 HB2 LEU A 79 -6.544 -6.904 -4.690 1.00 1.20 H new ATOM 0 HB3 LEU A 79 -7.121 -6.956 -6.344 1.00 1.20 H new ATOM 0 HG LEU A 79 -6.158 -4.701 -6.731 1.00 0.79 H new ATOM 0 HD11 LEU A 79 -4.511 -3.749 -5.207 1.00 1.54 H new ATOM 0 HD12 LEU A 79 -6.152 -3.774 -4.518 1.00 1.54 H new ATOM 0 HD13 LEU A 79 -4.944 -4.968 -3.985 1.00 1.54 H new ATOM 0 HD21 LEU A 79 -3.776 -5.490 -6.760 1.00 1.66 H new ATOM 0 HD22 LEU A 79 -4.225 -6.822 -5.669 1.00 1.66 H new ATOM 0 HD23 LEU A 79 -4.899 -6.755 -7.314 1.00 1.66 H new ATOM 1264 N HIS A 80 -10.214 -5.627 -6.395 1.00 0.43 N ATOM 1265 CA HIS A 80 -11.456 -6.255 -6.825 1.00 0.55 C ATOM 1266 C HIS A 80 -11.288 -7.725 -7.214 1.00 0.81 C ATOM 1267 O HIS A 80 -10.317 -8.078 -7.891 1.00 1.04 O ATOM 1268 CB HIS A 80 -12.052 -5.504 -8.012 1.00 0.72 C ATOM 1269 CG HIS A 80 -13.118 -4.526 -7.615 1.00 0.95 C ATOM 1270 ND1 HIS A 80 -14.237 -4.215 -8.352 1.00 1.43 N ATOM 1271 CD2 HIS A 80 -13.186 -3.839 -6.437 1.00 1.27 C ATOM 1272 CE1 HIS A 80 -14.962 -3.343 -7.630 1.00 1.56 C ATOM 1273 NE2 HIS A 80 -14.356 -3.084 -6.465 1.00 1.49 N ATOM 0 H HIS A 80 -10.053 -4.695 -6.776 1.00 0.43 H new ATOM 0 HA HIS A 80 -12.124 -6.211 -5.965 1.00 0.55 H new ATOM 0 HB2 HIS A 80 -11.257 -4.973 -8.535 1.00 0.72 H new ATOM 0 HB3 HIS A 80 -12.471 -6.223 -8.716 1.00 0.72 H new ATOM 0 HD2 HIS A 80 -12.466 -3.874 -5.633 1.00 1.27 H new ATOM 0 HE1 HIS A 80 -15.901 -2.912 -7.945 1.00 1.56 H new ATOM 0 HE2 HIS A 80 -14.688 -2.453 -5.736 1.00 1.49 H new ATOM 1281 N PRO A 81 -12.256 -8.571 -6.826 1.00 1.17 N ATOM 1282 CA PRO A 81 -12.167 -9.998 -7.016 1.00 1.55 C ATOM 1283 C PRO A 81 -12.336 -10.360 -8.487 1.00 1.62 C ATOM 1284 O PRO A 81 -13.423 -10.725 -8.925 1.00 2.61 O ATOM 1285 CB PRO A 81 -13.243 -10.621 -6.122 1.00 2.05 C ATOM 1286 CG PRO A 81 -14.247 -9.498 -5.867 1.00 2.09 C ATOM 1287 CD PRO A 81 -13.478 -8.203 -6.128 1.00 1.52 C ATOM 0 HA PRO A 81 -11.187 -10.384 -6.737 1.00 1.55 H new ATOM 0 HB2 PRO A 81 -13.718 -11.471 -6.611 1.00 2.05 H new ATOM 0 HB3 PRO A 81 -12.816 -10.988 -5.189 1.00 2.05 H new ATOM 0 HG2 PRO A 81 -15.109 -9.584 -6.528 1.00 2.09 H new ATOM 0 HG3 PRO A 81 -14.624 -9.532 -4.845 1.00 2.09 H new ATOM 0 HD2 PRO A 81 -14.073 -7.515 -6.728 1.00 1.52 H new ATOM 0 HD3 PRO A 81 -13.250 -7.694 -5.192 1.00 1.52 H new ATOM 1295 N ASP A 82 -11.245 -10.259 -9.242 1.00 1.79 N ATOM 1296 CA ASP A 82 -11.206 -10.547 -10.666 1.00 1.82 C ATOM 1297 C ASP A 82 -9.739 -10.587 -11.084 1.00 1.72 C ATOM 1298 O ASP A 82 -9.258 -11.574 -11.631 1.00 1.86 O ATOM 1299 CB ASP A 82 -11.973 -9.462 -11.444 1.00 2.03 C ATOM 1300 CG ASP A 82 -12.475 -9.973 -12.793 1.00 2.77 C ATOM 1301 OD1 ASP A 82 -12.807 -11.177 -12.870 1.00 3.47 O ATOM 1302 OD2 ASP A 82 -12.561 -9.137 -13.718 1.00 3.61 O ATOM 0 H ASP A 82 -10.343 -9.967 -8.867 1.00 1.79 H new ATOM 0 HA ASP A 82 -11.682 -11.503 -10.885 1.00 1.82 H new ATOM 0 HB2 ASP A 82 -12.819 -9.119 -10.849 1.00 2.03 H new ATOM 0 HB3 ASP A 82 -11.323 -8.601 -11.601 1.00 2.03 H new ATOM 1307 N ASP A 83 -8.968 -9.572 -10.676 1.00 1.66 N ATOM 1308 CA ASP A 83 -7.557 -9.425 -11.048 1.00 1.85 C ATOM 1309 C ASP A 83 -6.633 -10.262 -10.163 1.00 2.00 C ATOM 1310 O ASP A 83 -5.430 -10.018 -10.069 1.00 2.38 O ATOM 1311 CB ASP A 83 -7.176 -7.942 -10.977 1.00 2.09 C ATOM 1312 CG ASP A 83 -6.074 -7.584 -11.976 1.00 3.54 C ATOM 1313 OD1 ASP A 83 -6.250 -7.935 -13.162 1.00 4.35 O ATOM 1314 OD2 ASP A 83 -5.101 -6.912 -11.560 1.00 4.40 O ATOM 0 H ASP A 83 -9.310 -8.823 -10.073 1.00 1.66 H new ATOM 0 HA ASP A 83 -7.431 -9.795 -12.065 1.00 1.85 H new ATOM 0 HB2 ASP A 83 -8.057 -7.332 -11.175 1.00 2.09 H new ATOM 0 HB3 ASP A 83 -6.842 -7.702 -9.968 1.00 2.09 H new ATOM 1319 N ARG A 84 -7.200 -11.223 -9.430 1.00 2.00 N ATOM 1320 CA ARG A 84 -6.449 -12.012 -8.470 1.00 2.34 C ATOM 1321 C ARG A 84 -7.128 -13.350 -8.208 1.00 2.32 C ATOM 1322 O ARG A 84 -7.160 -13.812 -7.067 1.00 3.02 O ATOM 1323 CB ARG A 84 -6.276 -11.208 -7.175 1.00 3.07 C ATOM 1324 CG ARG A 84 -4.893 -11.508 -6.591 1.00 4.09 C ATOM 1325 CD ARG A 84 -3.835 -10.588 -7.224 1.00 6.21 C ATOM 1326 NE ARG A 84 -2.893 -11.301 -8.100 1.00 7.43 N ATOM 1327 CZ ARG A 84 -1.976 -10.693 -8.864 1.00 9.30 C ATOM 1328 NH1 ARG A 84 -1.861 -9.364 -8.847 1.00 10.31 N ATOM 1329 NH2 ARG A 84 -1.163 -11.414 -9.638 1.00 10.45 N ATOM 0 H ARG A 84 -8.188 -11.470 -9.490 1.00 2.00 H new ATOM 0 HA ARG A 84 -5.464 -12.231 -8.881 1.00 2.34 H new ATOM 0 HB2 ARG A 84 -6.378 -10.142 -7.376 1.00 3.07 H new ATOM 0 HB3 ARG A 84 -7.054 -11.473 -6.459 1.00 3.07 H new ATOM 0 HG2 ARG A 84 -4.908 -11.366 -5.510 1.00 4.09 H new ATOM 0 HG3 ARG A 84 -4.633 -12.551 -6.772 1.00 4.09 H new ATOM 0 HD2 ARG A 84 -4.337 -9.810 -7.799 1.00 6.21 H new ATOM 0 HD3 ARG A 84 -3.277 -10.089 -6.432 1.00 6.21 H new ATOM 0 HE ARG A 84 -2.941 -12.320 -8.127 1.00 7.43 H new ATOM 0 HH11 ARG A 84 -2.473 -8.807 -8.251 1.00 10.31 H new ATOM 0 HH12 ARG A 84 -1.161 -8.905 -9.430 1.00 10.31 H new ATOM 0 HH21 ARG A 84 -1.239 -12.431 -9.649 1.00 10.45 H new ATOM 0 HH22 ARG A 84 -0.466 -10.948 -10.219 1.00 10.45 H new ATOM 1343 N SER A 85 -7.741 -13.948 -9.234 1.00 2.28 N ATOM 1344 CA SER A 85 -8.512 -15.174 -9.042 1.00 3.02 C ATOM 1345 C SER A 85 -9.542 -15.004 -7.925 1.00 4.58 C ATOM 1346 O SER A 85 -9.765 -15.925 -7.143 1.00 5.66 O ATOM 1347 CB SER A 85 -7.563 -16.356 -8.783 1.00 3.15 C ATOM 1348 OG SER A 85 -7.411 -17.108 -9.964 1.00 3.52 O ATOM 0 H SER A 85 -7.718 -13.606 -10.195 1.00 2.28 H new ATOM 0 HA SER A 85 -9.071 -15.390 -9.953 1.00 3.02 H new ATOM 0 HB2 SER A 85 -6.593 -15.990 -8.446 1.00 3.15 H new ATOM 0 HB3 SER A 85 -7.960 -16.986 -7.987 1.00 3.15 H new ATOM 0 HG SER A 85 -6.805 -17.860 -9.797 1.00 3.52 H new ATOM 1354 N LYS A 86 -10.174 -13.823 -7.848 1.00 5.18 N ATOM 1355 CA LYS A 86 -11.155 -13.488 -6.820 1.00 7.24 C ATOM 1356 C LYS A 86 -10.710 -13.931 -5.423 1.00 9.05 C ATOM 1357 O LYS A 86 -11.491 -14.517 -4.680 1.00 10.74 O ATOM 1358 CB LYS A 86 -12.553 -13.997 -7.215 1.00 7.30 C ATOM 1359 CG LYS A 86 -12.602 -15.516 -7.426 1.00 8.01 C ATOM 1360 CD LYS A 86 -14.029 -16.024 -7.589 1.00 9.15 C ATOM 1361 CE LYS A 86 -14.045 -17.542 -7.384 1.00 10.04 C ATOM 1362 NZ LYS A 86 -13.376 -18.267 -8.488 1.00 10.02 N ATOM 0 H LYS A 86 -10.011 -13.066 -8.512 1.00 5.18 H new ATOM 0 HA LYS A 86 -11.224 -12.402 -6.758 1.00 7.24 H new ATOM 0 HB2 LYS A 86 -13.267 -13.721 -6.439 1.00 7.30 H new ATOM 0 HB3 LYS A 86 -12.869 -13.498 -8.131 1.00 7.30 H new ATOM 0 HG2 LYS A 86 -12.021 -15.778 -8.310 1.00 8.01 H new ATOM 0 HG3 LYS A 86 -12.134 -16.015 -6.577 1.00 8.01 H new ATOM 0 HD2 LYS A 86 -14.686 -15.540 -6.866 1.00 9.15 H new ATOM 0 HD3 LYS A 86 -14.407 -15.774 -8.581 1.00 9.15 H new ATOM 0 HE2 LYS A 86 -13.552 -17.784 -6.442 1.00 10.04 H new ATOM 0 HE3 LYS A 86 -15.077 -17.884 -7.301 1.00 10.04 H new ATOM 0 HZ1 LYS A 86 -13.413 -19.290 -8.304 1.00 10.02 H new ATOM 0 HZ2 LYS A 86 -13.861 -18.059 -9.384 1.00 10.02 H new ATOM 0 HZ3 LYS A 86 -12.384 -17.962 -8.552 1.00 10.02 H new ATOM 1376 N LEU A 87 -9.459 -13.617 -5.070 1.00 8.98 N ATOM 1377 CA LEU A 87 -8.847 -13.990 -3.799 1.00 10.85 C ATOM 1378 C LEU A 87 -8.784 -15.502 -3.672 1.00 12.25 C ATOM 1379 O LEU A 87 -9.311 -16.088 -2.729 1.00 13.50 O ATOM 1380 CB LEU A 87 -9.568 -13.351 -2.601 1.00 11.63 C ATOM 1381 CG LEU A 87 -9.780 -11.852 -2.785 1.00 10.35 C ATOM 1382 CD1 LEU A 87 -10.410 -11.252 -1.526 1.00 11.16 C ATOM 1383 CD2 LEU A 87 -8.430 -11.212 -3.097 1.00 9.96 C ATOM 0 H LEU A 87 -8.834 -13.085 -5.676 1.00 8.98 H new ATOM 0 HA LEU A 87 -7.829 -13.600 -3.789 1.00 10.85 H new ATOM 0 HB2 LEU A 87 -10.533 -13.837 -2.459 1.00 11.63 H new ATOM 0 HB3 LEU A 87 -8.987 -13.525 -1.695 1.00 11.63 H new ATOM 0 HG LEU A 87 -10.464 -11.660 -3.611 1.00 10.35 H new ATOM 0 HD11 LEU A 87 -10.557 -10.181 -1.668 1.00 11.16 H new ATOM 0 HD12 LEU A 87 -11.372 -11.729 -1.338 1.00 11.16 H new ATOM 0 HD13 LEU A 87 -9.750 -11.418 -0.674 1.00 11.16 H new ATOM 0 HD21 LEU A 87 -8.559 -10.138 -3.233 1.00 9.96 H new ATOM 0 HD22 LEU A 87 -7.742 -11.393 -2.271 1.00 9.96 H new ATOM 0 HD23 LEU A 87 -8.024 -11.647 -4.010 1.00 9.96 H new ATOM 1395 N SER A 88 -8.134 -16.149 -4.633 1.00 12.27 N ATOM 1396 CA SER A 88 -8.005 -17.589 -4.603 1.00 13.68 C ATOM 1397 C SER A 88 -6.861 -18.004 -5.513 1.00 13.68 C ATOM 1398 O SER A 88 -6.270 -17.174 -6.202 1.00 12.77 O ATOM 1399 CB SER A 88 -9.321 -18.216 -5.065 1.00 13.61 C ATOM 1400 OG SER A 88 -9.369 -19.571 -4.666 1.00 15.13 O ATOM 0 H SER A 88 -7.693 -15.697 -5.434 1.00 12.27 H new ATOM 0 HA SER A 88 -7.789 -17.932 -3.591 1.00 13.68 H new ATOM 0 HB2 SER A 88 -10.164 -17.671 -4.639 1.00 13.61 H new ATOM 0 HB3 SER A 88 -9.409 -18.143 -6.149 1.00 13.61 H new ATOM 0 HG SER A 88 -10.214 -19.969 -4.962 1.00 15.13 H new ATOM 1406 N LYS A 89 -6.549 -19.299 -5.536 1.00 15.07 N ATOM 1407 CA LYS A 89 -5.551 -19.822 -6.454 1.00 15.54 C ATOM 1408 C LYS A 89 -5.765 -21.328 -6.617 1.00 17.03 C ATOM 1409 O LYS A 89 -5.127 -22.114 -5.927 1.00 18.36 O ATOM 1410 CB LYS A 89 -4.142 -19.481 -5.939 1.00 16.19 C ATOM 1411 CG LYS A 89 -3.169 -19.429 -7.125 1.00 16.35 C ATOM 1412 CD LYS A 89 -1.719 -19.583 -6.654 1.00 17.73 C ATOM 1413 CE LYS A 89 -0.841 -20.213 -7.743 1.00 18.58 C ATOM 1414 NZ LYS A 89 -0.274 -19.227 -8.688 1.00 18.62 N ATOM 0 H LYS A 89 -6.974 -20.000 -4.929 1.00 15.07 H new ATOM 0 HA LYS A 89 -5.653 -19.362 -7.437 1.00 15.54 H new ATOM 0 HB2 LYS A 89 -4.154 -18.522 -5.421 1.00 16.19 H new ATOM 0 HB3 LYS A 89 -3.815 -20.230 -5.217 1.00 16.19 H new ATOM 0 HG2 LYS A 89 -3.411 -20.221 -7.833 1.00 16.35 H new ATOM 0 HG3 LYS A 89 -3.285 -18.483 -7.654 1.00 16.35 H new ATOM 0 HD2 LYS A 89 -1.318 -18.607 -6.381 1.00 17.73 H new ATOM 0 HD3 LYS A 89 -1.690 -20.202 -5.757 1.00 17.73 H new ATOM 0 HE2 LYS A 89 -0.026 -20.761 -7.270 1.00 18.58 H new ATOM 0 HE3 LYS A 89 -1.432 -20.940 -8.300 1.00 18.58 H new ATOM 0 HZ1 LYS A 89 0.307 -19.719 -9.396 1.00 18.62 H new ATOM 0 HZ2 LYS A 89 -1.046 -18.720 -9.166 1.00 18.62 H new ATOM 0 HZ3 LYS A 89 0.316 -18.547 -8.168 1.00 18.62 H new ATOM 1428 N PRO A 90 -6.686 -21.750 -7.494 1.00 17.02 N ATOM 1429 CA PRO A 90 -6.982 -23.159 -7.676 1.00 18.58 C ATOM 1430 C PRO A 90 -5.817 -23.847 -8.383 1.00 19.57 C ATOM 1431 O PRO A 90 -5.252 -24.802 -7.864 1.00 20.56 O ATOM 1432 CB PRO A 90 -8.279 -23.211 -8.489 1.00 18.26 C ATOM 1433 CG PRO A 90 -8.420 -21.829 -9.136 1.00 16.54 C ATOM 1434 CD PRO A 90 -7.472 -20.904 -8.370 1.00 15.73 C ATOM 0 HA PRO A 90 -7.113 -23.688 -6.732 1.00 18.58 H new ATOM 0 HB2 PRO A 90 -8.236 -23.995 -9.245 1.00 18.26 H new ATOM 0 HB3 PRO A 90 -9.133 -23.433 -7.849 1.00 18.26 H new ATOM 0 HG2 PRO A 90 -8.159 -21.865 -10.194 1.00 16.54 H new ATOM 0 HG3 PRO A 90 -9.448 -21.472 -9.073 1.00 16.54 H new ATOM 0 HD2 PRO A 90 -6.829 -20.354 -9.057 1.00 15.73 H new ATOM 0 HD3 PRO A 90 -8.031 -20.165 -7.796 1.00 15.73 H new ATOM 1442 N MET A 91 -5.464 -23.361 -9.575 1.00 19.52 N ATOM 1443 CA MET A 91 -4.390 -23.924 -10.379 1.00 20.68 C ATOM 1444 C MET A 91 -4.132 -23.017 -11.580 1.00 20.52 C ATOM 1445 O MET A 91 -4.224 -23.478 -12.709 1.00 20.30 O ATOM 1446 CB MET A 91 -4.750 -25.341 -10.860 1.00 21.62 C ATOM 1447 CG MET A 91 -6.098 -25.398 -11.593 1.00 21.61 C ATOM 1448 SD MET A 91 -6.137 -26.617 -12.932 1.00 23.00 S ATOM 1449 CE MET A 91 -7.836 -26.379 -13.505 1.00 22.94 C ATOM 0 H MET A 91 -5.922 -22.559 -10.008 1.00 19.52 H new ATOM 0 HA MET A 91 -3.491 -23.992 -9.767 1.00 20.68 H new ATOM 0 HB2 MET A 91 -3.965 -25.704 -11.524 1.00 21.62 H new ATOM 0 HB3 MET A 91 -4.779 -26.014 -10.003 1.00 21.62 H new ATOM 0 HG2 MET A 91 -6.884 -25.632 -10.875 1.00 21.61 H new ATOM 0 HG3 MET A 91 -6.323 -24.413 -12.002 1.00 21.61 H new ATOM 0 HE1 MET A 91 -8.038 -27.055 -14.336 1.00 22.94 H new ATOM 0 HE2 MET A 91 -8.528 -26.590 -12.689 1.00 22.94 H new ATOM 0 HE3 MET A 91 -7.968 -25.349 -13.836 1.00 22.94 H new ATOM 1459 N GLU A 92 -3.858 -21.726 -11.347 1.00 20.84 N ATOM 1460 CA GLU A 92 -3.545 -20.769 -12.417 1.00 21.00 C ATOM 1461 C GLU A 92 -4.472 -20.925 -13.628 1.00 21.22 C ATOM 1462 O GLU A 92 -4.013 -20.979 -14.763 1.00 21.03 O ATOM 1463 CB GLU A 92 -2.050 -20.830 -12.789 1.00 21.47 C ATOM 1464 CG GLU A 92 -1.549 -22.217 -13.220 1.00 22.47 C ATOM 1465 CD GLU A 92 -0.079 -22.163 -13.626 1.00 23.61 C ATOM 1466 OE1 GLU A 92 0.759 -22.299 -12.704 1.00 24.72 O ATOM 1467 OE2 GLU A 92 0.191 -21.966 -14.830 1.00 23.50 O ATOM 0 H GLU A 92 -3.847 -21.316 -10.413 1.00 20.84 H new ATOM 0 HA GLU A 92 -3.737 -19.767 -12.034 1.00 21.00 H new ATOM 0 HB2 GLU A 92 -1.862 -20.124 -13.598 1.00 21.47 H new ATOM 0 HB3 GLU A 92 -1.463 -20.497 -11.933 1.00 21.47 H new ATOM 0 HG2 GLU A 92 -1.679 -22.925 -12.402 1.00 22.47 H new ATOM 0 HG3 GLU A 92 -2.148 -22.581 -14.055 1.00 22.47 H new ATOM 1474 N THR A 93 -5.783 -21.012 -13.367 1.00 21.81 N ATOM 1475 CA THR A 93 -6.791 -21.310 -14.377 1.00 22.26 C ATOM 1476 C THR A 93 -6.574 -20.489 -15.641 1.00 22.35 C ATOM 1477 O THR A 93 -6.652 -21.035 -16.740 1.00 22.18 O ATOM 1478 CB THR A 93 -8.199 -21.093 -13.786 1.00 22.46 C ATOM 1479 OG1 THR A 93 -9.219 -21.387 -14.718 1.00 22.23 O ATOM 1480 CG2 THR A 93 -8.438 -19.665 -13.272 1.00 22.60 C ATOM 0 H THR A 93 -6.172 -20.875 -12.434 1.00 21.81 H new ATOM 0 HA THR A 93 -6.698 -22.356 -14.668 1.00 22.26 H new ATOM 0 HB THR A 93 -8.241 -21.783 -12.944 1.00 22.46 H new ATOM 0 HG1 THR A 93 -10.094 -21.238 -14.303 1.00 22.23 H new ATOM 0 HG21 THR A 93 -9.449 -19.587 -12.871 1.00 22.60 H new ATOM 0 HG22 THR A 93 -7.717 -19.435 -12.487 1.00 22.60 H new ATOM 0 HG23 THR A 93 -8.318 -18.958 -14.093 1.00 22.60 H new ATOM 1488 N LEU A 94 -6.318 -19.193 -15.466 1.00 22.82 N ATOM 1489 CA LEU A 94 -6.025 -18.232 -16.506 1.00 23.22 C ATOM 1490 C LEU A 94 -5.677 -16.906 -15.831 1.00 23.53 C ATOM 1491 O LEU A 94 -5.452 -15.934 -16.578 1.00 23.42 O ATOM 1492 CB LEU A 94 -7.242 -18.068 -17.435 1.00 23.27 C ATOM 1493 CG LEU A 94 -6.759 -17.905 -18.881 1.00 23.91 C ATOM 1494 CD1 LEU A 94 -6.837 -19.255 -19.605 1.00 24.63 C ATOM 1495 CD2 LEU A 94 -7.602 -16.874 -19.629 1.00 23.60 C ATOM 1496 OXT LEU A 94 -5.683 -16.891 -14.576 1.00 24.07 O ATOM 0 H LEU A 94 -6.311 -18.771 -14.538 1.00 22.82 H new ATOM 0 HA LEU A 94 -5.188 -18.571 -17.116 1.00 23.22 H new ATOM 0 HB2 LEU A 94 -7.895 -18.937 -17.354 1.00 23.27 H new ATOM 0 HB3 LEU A 94 -7.828 -17.199 -17.135 1.00 23.27 H new ATOM 0 HG LEU A 94 -5.727 -17.555 -18.860 1.00 23.91 H new ATOM 0 HD11 LEU A 94 -6.493 -19.137 -20.633 1.00 24.63 H new ATOM 0 HD12 LEU A 94 -6.205 -19.980 -19.092 1.00 24.63 H new ATOM 0 HD13 LEU A 94 -7.868 -19.609 -19.606 1.00 24.63 H new ATOM 0 HD21 LEU A 94 -7.237 -16.779 -20.652 1.00 23.60 H new ATOM 0 HD22 LEU A 94 -8.643 -17.197 -19.644 1.00 23.60 H new ATOM 0 HD23 LEU A 94 -7.528 -15.910 -19.126 1.00 23.60 H new TER 1508 LEU A 94 HETATM 1509 FE HEM A 95 8.288 -0.679 5.725 1.00 0.46 FE HETATM 1510 CHA HEM A 95 11.030 -1.087 7.851 1.00 0.83 C HETATM 1511 CHB HEM A 95 6.250 -0.324 8.483 1.00 0.31 C HETATM 1512 CHC HEM A 95 5.630 -0.681 3.603 1.00 0.37 C HETATM 1513 CHD HEM A 95 10.470 -0.739 2.991 1.00 0.64 C HETATM 1514 NA HEM A 95 8.585 -0.703 7.803 1.00 0.49 N HETATM 1515 C1A HEM A 95 9.769 -0.973 8.423 1.00 0.69 C HETATM 1516 C2A HEM A 95 9.514 -1.090 9.844 1.00 0.72 C HETATM 1517 C3A HEM A 95 8.193 -0.741 10.036 1.00 0.53 C HETATM 1518 C4A HEM A 95 7.604 -0.549 8.727 1.00 0.41 C HETATM 1519 CMA HEM A 95 7.457 -0.677 11.356 1.00 0.51 C HETATM 1520 CAA HEM A 95 10.554 -1.401 10.912 1.00 0.82 C HETATM 1521 CBA HEM A 95 11.428 -0.198 11.284 1.00 1.65 C HETATM 1522 CGA HEM A 95 12.488 -0.503 12.333 1.00 2.26 C HETATM 1523 O1A HEM A 95 12.287 -0.065 13.486 1.00 3.63 O HETATM 1524 O2A HEM A 95 13.496 -1.136 11.952 1.00 2.63 O HETATM 1525 NB HEM A 95 6.324 -0.549 5.990 1.00 0.34 N HETATM 1526 C1B HEM A 95 5.693 -0.385 7.198 1.00 0.31 C HETATM 1527 C2B HEM A 95 4.277 -0.320 6.935 1.00 0.36 C HETATM 1528 C3B HEM A 95 4.119 -0.478 5.579 1.00 0.39 C HETATM 1529 C4B HEM A 95 5.415 -0.578 4.972 1.00 0.34 C HETATM 1530 CMB HEM A 95 3.223 -0.216 7.992 1.00 0.41 C HETATM 1531 CAB HEM A 95 2.820 -0.583 4.807 1.00 0.52 C HETATM 1532 CBB HEM A 95 1.765 -1.253 5.282 1.00 0.81 C HETATM 1533 NC HEM A 95 8.082 -0.733 3.660 1.00 0.47 N HETATM 1534 C1C HEM A 95 6.885 -0.737 3.029 1.00 0.39 C HETATM 1535 C2C HEM A 95 7.126 -0.816 1.610 1.00 0.42 C HETATM 1536 C3C HEM A 95 8.488 -0.774 1.443 1.00 0.51 C HETATM 1537 C4C HEM A 95 9.103 -0.763 2.747 1.00 0.56 C HETATM 1538 CMC HEM A 95 6.082 -0.992 0.547 1.00 0.45 C HETATM 1539 CAC HEM A 95 9.243 -0.653 0.129 1.00 0.47 C HETATM 1540 CBC HEM A 95 8.697 -0.273 -1.052 1.00 0.65 C HETATM 1541 ND HEM A 95 10.377 -0.762 5.476 1.00 0.59 N HETATM 1542 C1D HEM A 95 11.023 -0.731 4.273 1.00 0.64 C HETATM 1543 C2D HEM A 95 12.440 -0.720 4.538 1.00 0.78 C HETATM 1544 C3D HEM A 95 12.606 -0.805 5.907 1.00 0.83 C HETATM 1545 C4D HEM A 95 11.284 -0.895 6.489 1.00 0.74 C HETATM 1546 CMD HEM A 95 13.526 -0.667 3.487 1.00 0.94 C HETATM 1547 CAD HEM A 95 13.919 -0.844 6.670 1.00 1.05 C HETATM 1548 CBD HEM A 95 14.921 0.283 6.365 1.00 1.41 C HETATM 1549 CGD HEM A 95 16.235 -0.259 5.802 1.00 2.28 C HETATM 1550 O1D HEM A 95 16.867 -1.065 6.520 1.00 2.74 O HETATM 1551 O2D HEM A 95 16.597 0.144 4.676 1.00 3.62 O HETATM 0 HMA1 HEM A 95 7.941 -1.338 12.075 1.00 0.51 H new HETATM 0 HMA2 HEM A 95 6.424 -0.992 11.212 1.00 0.51 H new HETATM 0 HMA3 HEM A 95 7.475 0.345 11.733 1.00 0.51 H new HETATM 0 HMB1 HEM A 95 2.365 0.328 7.598 1.00 0.41 H new HETATM 0 HMB2 HEM A 95 3.624 0.316 8.855 1.00 0.41 H new HETATM 0 HMB3 HEM A 95 2.911 -1.216 8.295 1.00 0.41 H new HETATM 0 HMC1 HEM A 95 6.414 -0.509 -0.372 1.00 0.45 H new HETATM 0 HMC2 HEM A 95 5.147 -0.540 0.877 1.00 0.45 H new HETATM 0 HMC3 HEM A 95 5.926 -2.055 0.363 1.00 0.45 H new HETATM 0 HMD1 HEM A 95 13.176 -1.154 2.577 1.00 0.94 H new HETATM 0 HMD2 HEM A 95 14.414 -1.181 3.855 1.00 0.94 H new HETATM 0 HMD3 HEM A 95 13.773 0.372 3.271 1.00 0.94 H new HETATM 0 HBB1 HEM A 95 0.846 -1.307 4.698 1.00 0.81 H new HETATM 0 HBB2 HEM A 95 1.824 -1.745 6.253 1.00 0.81 H new HETATM 0 HBC1 HEM A 95 9.318 -0.214 -1.946 1.00 0.65 H new HETATM 0 HBC2 HEM A 95 7.637 -0.026 -1.108 1.00 0.65 H new HETATM 0 HBA1 HEM A 95 10.787 0.603 11.652 1.00 1.65 H new HETATM 0 HBA2 HEM A 95 11.918 0.174 10.384 1.00 1.65 H new HETATM 0 HAA1 HEM A 95 11.194 -2.210 10.560 1.00 0.82 H new HETATM 0 HAA2 HEM A 95 10.047 -1.762 11.807 1.00 0.82 H new HETATM 0 HBD1 HEM A 95 15.122 0.847 7.276 1.00 1.41 H new HETATM 0 HBD2 HEM A 95 14.479 0.978 5.651 1.00 1.41 H new HETATM 0 HAD1 HEM A 95 14.405 -1.798 6.465 1.00 1.05 H new HETATM 0 HAD2 HEM A 95 13.695 -0.823 7.737 1.00 1.05 H new HETATM 0 HHA HEM A 95 11.861 -1.338 8.494 1.00 0.83 H new HETATM 0 HHB HEM A 95 5.604 -0.093 9.317 1.00 0.31 H new HETATM 0 HHC HEM A 95 4.769 -0.719 2.952 1.00 0.37 H new HETATM 0 HHD HEM A 95 11.141 -0.726 2.145 1.00 0.64 H new HETATM 0 HAB HEM A 95 2.743 -0.097 3.834 1.00 0.52 H new HETATM 0 HAC HEM A 95 10.307 -0.890 0.137 1.00 0.47 H new