USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 595 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 LYS NZ :NH3+ 141:sc= 1.86 (180deg=0.469) USER MOD Set 1.2: A 29 HIS : no HE2:sc= 1.71 K(o=4.8,f=-14!) USER MOD Set 1.3: A 61 THR OG1 : rot 64:sc= 1.19 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 0.0881 USER MOD Set 2.2: A 17 SER OG : rot 95:sc= 0.377 USER MOD Single : A 1 MET CE :methyl -123:sc=-0.00562 (180deg=-0.0546) USER MOD Single : A 1 MET N :NH3+ -111:sc= 0.206 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -46:sc= 0.799 USER MOD Single : A 18 CYS SG : rot -89:sc= -0.801 USER MOD Single : A 20 HIS : no HD1:sc= -0.347 X(o=-0.35,f=0.0018) USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 1.16 (180deg=1.13) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 110:sc= -0.0326 USER MOD Single : A 27 THR OG1 : rot 17:sc= 0.743 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -140:sc= -2.82! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0.42 K(o=0.42,f=-8.4!) USER MOD Single : A 43 LYS NZ :NH3+ 174:sc= 1.11 (180deg=1.03) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -1.14 F(o=-1.7,f=-1.1) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 1.64 K(o=1.6,f=-11!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 151:sc= 1.54 (180deg=-4.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.688 -17.106 6.710 1.00 6.12 N ATOM 2 CA MET A 1 12.308 -15.742 6.318 1.00 4.76 C ATOM 3 C MET A 1 12.024 -15.780 4.824 1.00 3.45 C ATOM 4 O MET A 1 12.557 -16.666 4.158 1.00 3.95 O ATOM 5 CB MET A 1 13.424 -14.738 6.640 1.00 5.12 C ATOM 6 CG MET A 1 13.434 -14.359 8.128 1.00 6.66 C ATOM 7 SD MET A 1 14.615 -13.069 8.600 1.00 8.00 S ATOM 8 CE MET A 1 13.852 -11.612 7.850 1.00 8.61 C ATOM 0 H1 MET A 1 11.941 -17.517 7.306 1.00 6.12 H new ATOM 0 H2 MET A 1 12.811 -17.690 5.859 1.00 6.12 H new ATOM 0 H3 MET A 1 13.581 -17.078 7.243 1.00 6.12 H new ATOM 0 HA MET A 1 11.430 -15.413 6.874 1.00 4.76 H new ATOM 0 HB2 MET A 1 14.389 -15.166 6.367 1.00 5.12 H new ATOM 0 HB3 MET A 1 13.291 -13.840 6.036 1.00 5.12 H new ATOM 0 HG2 MET A 1 12.433 -14.030 8.407 1.00 6.66 H new ATOM 0 HG3 MET A 1 13.649 -15.254 8.711 1.00 6.66 H new ATOM 0 HE1 MET A 1 14.560 -11.141 7.167 1.00 8.61 H new ATOM 0 HE2 MET A 1 12.960 -11.911 7.299 1.00 8.61 H new ATOM 0 HE3 MET A 1 13.575 -10.904 8.631 1.00 8.61 H new ATOM 20 N GLY A 2 11.191 -14.866 4.341 1.00 2.94 N ATOM 21 CA GLY A 2 10.828 -14.698 2.935 1.00 3.15 C ATOM 22 C GLY A 2 9.941 -13.460 2.787 1.00 2.87 C ATOM 23 O GLY A 2 9.045 -13.409 1.946 1.00 3.78 O ATOM 0 H GLY A 2 10.727 -14.189 4.946 1.00 2.94 H new ATOM 0 HA2 GLY A 2 11.726 -14.591 2.326 1.00 3.15 H new ATOM 0 HA3 GLY A 2 10.302 -15.582 2.575 1.00 3.15 H new ATOM 27 N ASP A 3 10.205 -12.483 3.653 1.00 2.32 N ATOM 28 CA ASP A 3 9.322 -11.427 4.103 1.00 2.06 C ATOM 29 C ASP A 3 10.025 -10.090 3.898 1.00 1.50 C ATOM 30 O ASP A 3 11.254 -10.027 3.862 1.00 2.11 O ATOM 31 CB ASP A 3 8.989 -11.661 5.586 1.00 2.84 C ATOM 32 CG ASP A 3 10.226 -11.893 6.447 1.00 3.81 C ATOM 33 OD1 ASP A 3 10.890 -12.932 6.209 1.00 5.23 O ATOM 34 OD2 ASP A 3 10.492 -11.042 7.321 1.00 4.01 O ATOM 0 H ASP A 3 11.123 -12.411 4.091 1.00 2.32 H new ATOM 0 HA ASP A 3 8.390 -11.422 3.537 1.00 2.06 H new ATOM 0 HB2 ASP A 3 8.443 -10.799 5.970 1.00 2.84 H new ATOM 0 HB3 ASP A 3 8.327 -12.523 5.672 1.00 2.84 H new ATOM 39 N GLY A 4 9.253 -9.018 3.724 1.00 1.23 N ATOM 40 CA GLY A 4 9.811 -7.703 3.479 1.00 1.40 C ATOM 41 C GLY A 4 8.731 -6.637 3.581 1.00 1.29 C ATOM 42 O GLY A 4 7.608 -6.911 4.014 1.00 2.08 O ATOM 0 H GLY A 4 8.234 -9.043 3.750 1.00 1.23 H new ATOM 0 HA2 GLY A 4 10.602 -7.497 4.200 1.00 1.40 H new ATOM 0 HA3 GLY A 4 10.266 -7.674 2.489 1.00 1.40 H new ATOM 46 N VAL A 5 9.082 -5.411 3.181 1.00 0.87 N ATOM 47 CA VAL A 5 8.168 -4.285 3.149 1.00 0.96 C ATOM 48 C VAL A 5 8.268 -3.603 1.788 1.00 1.06 C ATOM 49 O VAL A 5 9.277 -3.742 1.095 1.00 1.70 O ATOM 50 CB VAL A 5 8.396 -3.327 4.342 1.00 1.14 C ATOM 51 CG1 VAL A 5 8.694 -4.085 5.643 1.00 1.85 C ATOM 52 CG2 VAL A 5 9.498 -2.292 4.101 1.00 2.01 C ATOM 0 H VAL A 5 10.024 -5.178 2.868 1.00 0.87 H new ATOM 0 HA VAL A 5 7.144 -4.638 3.269 1.00 0.96 H new ATOM 0 HB VAL A 5 7.453 -2.789 4.442 1.00 1.14 H new ATOM 0 HG11 VAL A 5 8.847 -3.372 6.453 1.00 1.85 H new ATOM 0 HG12 VAL A 5 7.853 -4.735 5.886 1.00 1.85 H new ATOM 0 HG13 VAL A 5 9.593 -4.687 5.515 1.00 1.85 H new ATOM 0 HG21 VAL A 5 9.599 -1.657 4.981 1.00 2.01 H new ATOM 0 HG22 VAL A 5 10.442 -2.803 3.912 1.00 2.01 H new ATOM 0 HG23 VAL A 5 9.238 -1.678 3.238 1.00 2.01 H new ATOM 62 N LEU A 6 7.211 -2.893 1.401 1.00 0.79 N ATOM 63 CA LEU A 6 7.119 -2.095 0.194 1.00 0.89 C ATOM 64 C LEU A 6 6.519 -0.765 0.630 1.00 0.75 C ATOM 65 O LEU A 6 5.641 -0.754 1.492 1.00 1.01 O ATOM 66 CB LEU A 6 6.209 -2.814 -0.815 1.00 1.20 C ATOM 67 CG LEU A 6 5.990 -2.056 -2.134 1.00 1.58 C ATOM 68 CD1 LEU A 6 7.241 -2.100 -3.019 1.00 1.64 C ATOM 69 CD2 LEU A 6 4.806 -2.683 -2.877 1.00 2.80 C ATOM 0 H LEU A 6 6.354 -2.861 1.954 1.00 0.79 H new ATOM 0 HA LEU A 6 8.084 -1.944 -0.290 1.00 0.89 H new ATOM 0 HB2 LEU A 6 6.638 -3.790 -1.040 1.00 1.20 H new ATOM 0 HB3 LEU A 6 5.240 -2.991 -0.348 1.00 1.20 H new ATOM 0 HG LEU A 6 5.782 -1.011 -1.905 1.00 1.58 H new ATOM 0 HD11 LEU A 6 7.052 -1.555 -3.944 1.00 1.64 H new ATOM 0 HD12 LEU A 6 8.077 -1.640 -2.491 1.00 1.64 H new ATOM 0 HD13 LEU A 6 7.485 -3.136 -3.253 1.00 1.64 H new ATOM 0 HD21 LEU A 6 4.642 -2.152 -3.815 1.00 2.80 H new ATOM 0 HD22 LEU A 6 5.021 -3.731 -3.086 1.00 2.80 H new ATOM 0 HD23 LEU A 6 3.911 -2.613 -2.259 1.00 2.80 H new ATOM 81 N GLU A 7 6.989 0.341 0.053 1.00 0.89 N ATOM 82 CA GLU A 7 6.445 1.664 0.297 1.00 0.78 C ATOM 83 C GLU A 7 6.186 2.301 -1.055 1.00 0.75 C ATOM 84 O GLU A 7 7.009 2.155 -1.957 1.00 0.95 O ATOM 85 CB GLU A 7 7.426 2.522 1.099 1.00 0.75 C ATOM 86 CG GLU A 7 7.905 1.818 2.374 1.00 0.89 C ATOM 87 CD GLU A 7 8.862 2.692 3.159 1.00 1.19 C ATOM 88 OE1 GLU A 7 8.479 3.856 3.418 1.00 1.72 O ATOM 89 OE2 GLU A 7 9.978 2.202 3.433 1.00 2.48 O ATOM 0 H GLU A 7 7.769 0.336 -0.605 1.00 0.89 H new ATOM 0 HA GLU A 7 5.526 1.589 0.879 1.00 0.78 H new ATOM 0 HB2 GLU A 7 8.286 2.765 0.476 1.00 0.75 H new ATOM 0 HB3 GLU A 7 6.948 3.465 1.365 1.00 0.75 H new ATOM 0 HG2 GLU A 7 7.047 1.565 2.996 1.00 0.89 H new ATOM 0 HG3 GLU A 7 8.396 0.881 2.112 1.00 0.89 H new ATOM 96 N LEU A 8 5.066 3.006 -1.193 1.00 0.74 N ATOM 97 CA LEU A 8 4.737 3.732 -2.404 1.00 0.74 C ATOM 98 C LEU A 8 4.023 5.026 -2.003 1.00 0.74 C ATOM 99 O LEU A 8 3.383 5.088 -0.951 1.00 0.74 O ATOM 100 CB LEU A 8 4.004 2.829 -3.426 1.00 0.81 C ATOM 101 CG LEU A 8 2.758 2.046 -2.975 1.00 1.00 C ATOM 102 CD1 LEU A 8 3.016 0.927 -1.964 1.00 1.89 C ATOM 103 CD2 LEU A 8 1.638 2.960 -2.495 1.00 3.12 C ATOM 0 H LEU A 8 4.361 3.086 -0.460 1.00 0.74 H new ATOM 0 HA LEU A 8 5.630 4.032 -2.952 1.00 0.74 H new ATOM 0 HB2 LEU A 8 3.711 3.456 -4.268 1.00 0.81 H new ATOM 0 HB3 LEU A 8 4.727 2.106 -3.804 1.00 0.81 H new ATOM 0 HG LEU A 8 2.434 1.543 -3.886 1.00 1.00 H new ATOM 0 HD11 LEU A 8 2.074 0.439 -1.713 1.00 1.89 H new ATOM 0 HD12 LEU A 8 3.699 0.196 -2.397 1.00 1.89 H new ATOM 0 HD13 LEU A 8 3.459 1.347 -1.061 1.00 1.89 H new ATOM 0 HD21 LEU A 8 0.783 2.358 -2.189 1.00 3.12 H new ATOM 0 HD22 LEU A 8 1.988 3.551 -1.648 1.00 3.12 H new ATOM 0 HD23 LEU A 8 1.341 3.627 -3.304 1.00 3.12 H new ATOM 115 N VAL A 9 4.203 6.081 -2.797 1.00 0.84 N ATOM 116 CA VAL A 9 3.535 7.361 -2.614 1.00 0.83 C ATOM 117 C VAL A 9 2.242 7.303 -3.413 1.00 0.86 C ATOM 118 O VAL A 9 2.261 6.835 -4.548 1.00 0.96 O ATOM 119 CB VAL A 9 4.475 8.512 -3.013 1.00 0.87 C ATOM 120 CG1 VAL A 9 3.741 9.785 -3.450 1.00 0.99 C ATOM 121 CG2 VAL A 9 5.347 8.843 -1.796 1.00 0.92 C ATOM 0 H VAL A 9 4.831 6.065 -3.601 1.00 0.84 H new ATOM 0 HA VAL A 9 3.283 7.555 -1.571 1.00 0.83 H new ATOM 0 HB VAL A 9 5.058 8.179 -3.872 1.00 0.87 H new ATOM 0 HG11 VAL A 9 4.469 10.552 -3.716 1.00 0.99 H new ATOM 0 HG12 VAL A 9 3.114 9.565 -4.314 1.00 0.99 H new ATOM 0 HG13 VAL A 9 3.118 10.145 -2.631 1.00 0.99 H new ATOM 0 HG21 VAL A 9 6.027 9.658 -2.046 1.00 0.92 H new ATOM 0 HG22 VAL A 9 4.711 9.144 -0.964 1.00 0.92 H new ATOM 0 HG23 VAL A 9 5.924 7.963 -1.512 1.00 0.92 H new ATOM 131 N VAL A 10 1.129 7.722 -2.807 1.00 0.87 N ATOM 132 CA VAL A 10 -0.210 7.505 -3.335 1.00 0.81 C ATOM 133 C VAL A 10 -0.928 8.846 -3.450 1.00 0.95 C ATOM 134 O VAL A 10 -1.641 9.270 -2.544 1.00 1.47 O ATOM 135 CB VAL A 10 -1.005 6.476 -2.501 1.00 0.82 C ATOM 136 CG1 VAL A 10 -1.442 5.296 -3.365 1.00 1.57 C ATOM 137 CG2 VAL A 10 -0.226 5.905 -1.316 1.00 1.06 C ATOM 0 H VAL A 10 1.138 8.229 -1.922 1.00 0.87 H new ATOM 0 HA VAL A 10 -0.131 7.069 -4.331 1.00 0.81 H new ATOM 0 HB VAL A 10 -1.860 7.033 -2.118 1.00 0.82 H new ATOM 0 HG11 VAL A 10 -2.000 4.585 -2.755 1.00 1.57 H new ATOM 0 HG12 VAL A 10 -2.076 5.654 -4.176 1.00 1.57 H new ATOM 0 HG13 VAL A 10 -0.563 4.805 -3.782 1.00 1.57 H new ATOM 0 HG21 VAL A 10 -0.851 5.191 -0.780 1.00 1.06 H new ATOM 0 HG22 VAL A 10 0.671 5.402 -1.678 1.00 1.06 H new ATOM 0 HG23 VAL A 10 0.058 6.714 -0.644 1.00 1.06 H new ATOM 147 N ARG A 11 -0.768 9.527 -4.579 1.00 0.83 N ATOM 148 CA ARG A 11 -1.575 10.716 -4.825 1.00 1.00 C ATOM 149 C ARG A 11 -3.053 10.299 -4.889 1.00 0.89 C ATOM 150 O ARG A 11 -3.366 9.144 -5.186 1.00 0.84 O ATOM 151 CB ARG A 11 -1.103 11.461 -6.080 1.00 1.26 C ATOM 152 CG ARG A 11 0.279 12.107 -5.924 1.00 1.29 C ATOM 153 CD ARG A 11 0.226 13.400 -5.099 1.00 2.13 C ATOM 154 NE ARG A 11 1.495 14.140 -5.186 1.00 3.00 N ATOM 155 CZ ARG A 11 2.618 13.872 -4.497 1.00 4.13 C ATOM 156 NH1 ARG A 11 2.644 12.894 -3.587 1.00 5.08 N ATOM 157 NH2 ARG A 11 3.721 14.594 -4.726 1.00 5.14 N ATOM 0 H ARG A 11 -0.108 9.286 -5.318 1.00 0.83 H new ATOM 0 HA ARG A 11 -1.456 11.427 -4.008 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -1.077 10.765 -6.918 1.00 1.26 H new ATOM 0 HB3 ARG A 11 -1.830 12.233 -6.330 1.00 1.26 H new ATOM 0 HG2 ARG A 11 0.956 11.400 -5.445 1.00 1.29 H new ATOM 0 HG3 ARG A 11 0.690 12.324 -6.910 1.00 1.29 H new ATOM 0 HD2 ARG A 11 -0.590 14.029 -5.456 1.00 2.13 H new ATOM 0 HD3 ARG A 11 0.012 13.161 -4.057 1.00 2.13 H new ATOM 0 HE ARG A 11 1.525 14.931 -5.830 1.00 3.00 H new ATOM 0 HH11 ARG A 11 1.806 12.341 -3.409 1.00 5.08 H new ATOM 0 HH12 ARG A 11 3.502 12.700 -3.071 1.00 5.08 H new ATOM 0 HH21 ARG A 11 3.706 15.342 -5.419 1.00 5.14 H new ATOM 0 HH22 ARG A 11 4.577 14.396 -4.207 1.00 5.14 H new ATOM 171 N GLY A 12 -3.942 11.224 -4.509 1.00 0.98 N ATOM 172 CA GLY A 12 -5.384 11.014 -4.504 1.00 0.98 C ATOM 173 C GLY A 12 -5.972 10.765 -3.110 1.00 0.82 C ATOM 174 O GLY A 12 -7.193 10.674 -2.988 1.00 0.96 O ATOM 0 H GLY A 12 -3.669 12.154 -4.192 1.00 0.98 H new ATOM 0 HA2 GLY A 12 -5.870 11.886 -4.942 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -5.619 10.164 -5.144 1.00 0.98 H new ATOM 178 N MET A 13 -5.157 10.666 -2.049 1.00 0.90 N ATOM 179 CA MET A 13 -5.632 10.359 -0.694 1.00 0.82 C ATOM 180 C MET A 13 -6.327 11.568 -0.030 1.00 1.00 C ATOM 181 O MET A 13 -6.014 11.936 1.101 1.00 1.87 O ATOM 182 CB MET A 13 -4.461 9.874 0.178 1.00 1.03 C ATOM 183 CG MET A 13 -3.814 8.570 -0.298 1.00 1.37 C ATOM 184 SD MET A 13 -2.132 8.295 0.332 1.00 1.95 S ATOM 185 CE MET A 13 -2.411 7.932 2.072 1.00 1.23 C ATOM 0 H MET A 13 -4.147 10.797 -2.108 1.00 0.90 H new ATOM 0 HA MET A 13 -6.375 9.567 -0.781 1.00 0.82 H new ATOM 0 HB2 MET A 13 -3.699 10.653 0.208 1.00 1.03 H new ATOM 0 HB3 MET A 13 -4.817 9.737 1.199 1.00 1.03 H new ATOM 0 HG2 MET A 13 -4.444 7.734 0.005 1.00 1.37 H new ATOM 0 HG3 MET A 13 -3.786 8.569 -1.388 1.00 1.37 H new ATOM 0 HE1 MET A 13 -1.456 7.746 2.563 1.00 1.23 H new ATOM 0 HE2 MET A 13 -2.904 8.781 2.546 1.00 1.23 H new ATOM 0 HE3 MET A 13 -3.043 7.049 2.163 1.00 1.23 H new ATOM 195 N THR A 14 -7.271 12.212 -0.719 1.00 1.31 N ATOM 196 CA THR A 14 -7.767 13.539 -0.366 1.00 1.54 C ATOM 197 C THR A 14 -8.850 13.516 0.726 1.00 1.78 C ATOM 198 O THR A 14 -9.777 14.325 0.680 1.00 3.02 O ATOM 199 CB THR A 14 -8.214 14.264 -1.653 1.00 2.03 C ATOM 200 OG1 THR A 14 -8.590 15.594 -1.366 1.00 2.68 O ATOM 201 CG2 THR A 14 -9.373 13.570 -2.383 1.00 2.13 C ATOM 0 H THR A 14 -7.717 11.819 -1.548 1.00 1.31 H new ATOM 0 HA THR A 14 -6.953 14.104 0.089 1.00 1.54 H new ATOM 0 HB THR A 14 -7.350 14.240 -2.317 1.00 2.03 H new ATOM 0 HG1 THR A 14 -9.162 15.608 -0.571 1.00 2.68 H new ATOM 0 HG21 THR A 14 -9.632 14.137 -3.277 1.00 2.13 H new ATOM 0 HG22 THR A 14 -9.072 12.562 -2.667 1.00 2.13 H new ATOM 0 HG23 THR A 14 -10.239 13.518 -1.723 1.00 2.13 H new ATOM 209 N CYS A 15 -8.741 12.631 1.722 1.00 1.22 N ATOM 210 CA CYS A 15 -9.691 12.539 2.832 1.00 1.52 C ATOM 211 C CYS A 15 -9.163 11.536 3.855 1.00 1.26 C ATOM 212 O CYS A 15 -8.606 10.520 3.451 1.00 1.85 O ATOM 213 CB CYS A 15 -11.069 12.085 2.329 1.00 2.16 C ATOM 214 SG CYS A 15 -12.145 11.787 3.752 1.00 3.10 S ATOM 0 H CYS A 15 -7.982 11.952 1.780 1.00 1.22 H new ATOM 0 HA CYS A 15 -9.799 13.522 3.291 1.00 1.52 H new ATOM 0 HB2 CYS A 15 -11.503 12.847 1.681 1.00 2.16 H new ATOM 0 HB3 CYS A 15 -10.972 11.177 1.733 1.00 2.16 H new ATOM 0 HG CYS A 15 -13.316 11.404 3.338 1.00 3.10 H new ATOM 220 N ALA A 16 -9.347 11.795 5.156 1.00 1.05 N ATOM 221 CA ALA A 16 -8.945 10.902 6.243 1.00 1.14 C ATOM 222 C ALA A 16 -9.243 9.432 5.933 1.00 1.13 C ATOM 223 O ALA A 16 -8.360 8.583 6.040 1.00 2.01 O ATOM 224 CB ALA A 16 -9.646 11.325 7.538 1.00 1.34 C ATOM 0 H ALA A 16 -9.790 12.652 5.486 1.00 1.05 H new ATOM 0 HA ALA A 16 -7.865 10.987 6.360 1.00 1.14 H new ATOM 0 HB1 ALA A 16 -9.347 10.660 8.348 1.00 1.34 H new ATOM 0 HB2 ALA A 16 -9.365 12.348 7.786 1.00 1.34 H new ATOM 0 HB3 ALA A 16 -10.726 11.268 7.402 1.00 1.34 H new ATOM 230 N SER A 17 -10.477 9.134 5.513 1.00 0.79 N ATOM 231 CA SER A 17 -10.932 7.802 5.141 1.00 0.72 C ATOM 232 C SER A 17 -9.948 7.072 4.224 1.00 0.69 C ATOM 233 O SER A 17 -9.806 5.857 4.322 1.00 0.66 O ATOM 234 CB SER A 17 -12.292 7.941 4.461 1.00 0.73 C ATOM 235 OG SER A 17 -13.097 8.827 5.219 1.00 1.54 O ATOM 0 H SER A 17 -11.206 9.841 5.422 1.00 0.79 H new ATOM 0 HA SER A 17 -11.006 7.196 6.044 1.00 0.72 H new ATOM 0 HB2 SER A 17 -12.169 8.319 3.446 1.00 0.73 H new ATOM 0 HB3 SER A 17 -12.775 6.967 4.382 1.00 0.73 H new ATOM 0 HG SER A 17 -13.027 9.731 4.848 1.00 1.54 H new ATOM 241 N CYS A 18 -9.258 7.800 3.339 1.00 0.77 N ATOM 242 CA CYS A 18 -8.259 7.238 2.436 1.00 0.78 C ATOM 243 C CYS A 18 -7.289 6.338 3.187 1.00 0.69 C ATOM 244 O CYS A 18 -6.892 5.314 2.643 1.00 0.77 O ATOM 245 CB CYS A 18 -7.508 8.322 1.659 1.00 0.87 C ATOM 246 SG CYS A 18 -8.667 9.227 0.601 1.00 1.02 S ATOM 0 H CYS A 18 -9.382 8.807 3.232 1.00 0.77 H new ATOM 0 HA CYS A 18 -8.795 6.632 1.705 1.00 0.78 H new ATOM 0 HB2 CYS A 18 -7.021 9.008 2.352 1.00 0.87 H new ATOM 0 HB3 CYS A 18 -6.723 7.871 1.052 1.00 0.87 H new ATOM 0 HG CYS A 18 -8.752 8.637 -0.554 1.00 1.02 H new ATOM 252 N VAL A 19 -6.955 6.674 4.439 1.00 0.58 N ATOM 253 CA VAL A 19 -6.142 5.819 5.285 1.00 0.51 C ATOM 254 C VAL A 19 -6.688 4.387 5.267 1.00 0.41 C ATOM 255 O VAL A 19 -6.107 3.506 4.630 1.00 0.46 O ATOM 256 CB VAL A 19 -6.013 6.419 6.698 1.00 0.64 C ATOM 257 CG1 VAL A 19 -5.248 5.492 7.651 1.00 0.81 C ATOM 258 CG2 VAL A 19 -5.262 7.758 6.642 1.00 0.88 C ATOM 0 H VAL A 19 -7.244 7.545 4.885 1.00 0.58 H new ATOM 0 HA VAL A 19 -5.127 5.765 4.891 1.00 0.51 H new ATOM 0 HB VAL A 19 -7.028 6.556 7.071 1.00 0.64 H new ATOM 0 HG11 VAL A 19 -5.182 5.956 8.635 1.00 0.81 H new ATOM 0 HG12 VAL A 19 -5.774 4.541 7.733 1.00 0.81 H new ATOM 0 HG13 VAL A 19 -4.244 5.319 7.263 1.00 0.81 H new ATOM 0 HG21 VAL A 19 -5.178 8.171 7.647 1.00 0.88 H new ATOM 0 HG22 VAL A 19 -4.265 7.599 6.231 1.00 0.88 H new ATOM 0 HG23 VAL A 19 -5.809 8.456 6.008 1.00 0.88 H new ATOM 268 N HIS A 20 -7.829 4.145 5.920 1.00 0.48 N ATOM 269 CA HIS A 20 -8.360 2.793 6.027 1.00 0.62 C ATOM 270 C HIS A 20 -8.781 2.253 4.655 1.00 0.65 C ATOM 271 O HIS A 20 -8.723 1.045 4.437 1.00 0.86 O ATOM 272 CB HIS A 20 -9.431 2.687 7.130 1.00 0.81 C ATOM 273 CG HIS A 20 -10.856 2.523 6.663 1.00 0.78 C ATOM 274 ND1 HIS A 20 -11.729 1.526 7.037 1.00 1.29 N ATOM 275 CD2 HIS A 20 -11.533 3.365 5.827 1.00 0.60 C ATOM 276 CE1 HIS A 20 -12.901 1.774 6.429 1.00 1.25 C ATOM 277 NE2 HIS A 20 -12.831 2.881 5.674 1.00 0.88 N ATOM 0 H HIS A 20 -8.393 4.862 6.376 1.00 0.48 H new ATOM 0 HA HIS A 20 -7.564 2.126 6.359 1.00 0.62 H new ATOM 0 HB2 HIS A 20 -9.181 1.841 7.770 1.00 0.81 H new ATOM 0 HB3 HIS A 20 -9.375 3.582 7.749 1.00 0.81 H new ATOM 0 HD2 HIS A 20 -11.131 4.254 5.364 1.00 0.60 H new ATOM 0 HE1 HIS A 20 -13.785 1.162 6.534 1.00 1.25 H new ATOM 0 HE2 HIS A 20 -13.575 3.285 5.105 1.00 0.88 H new ATOM 285 N LYS A 21 -9.165 3.135 3.721 1.00 0.57 N ATOM 286 CA LYS A 21 -9.465 2.760 2.342 1.00 0.80 C ATOM 287 C LYS A 21 -8.336 1.904 1.774 1.00 0.83 C ATOM 288 O LYS A 21 -8.597 0.906 1.108 1.00 1.16 O ATOM 289 CB LYS A 21 -9.685 4.011 1.476 1.00 0.92 C ATOM 290 CG LYS A 21 -10.837 3.918 0.465 1.00 1.24 C ATOM 291 CD LYS A 21 -10.591 2.870 -0.629 1.00 1.43 C ATOM 292 CE LYS A 21 -11.667 2.908 -1.728 1.00 1.76 C ATOM 293 NZ LYS A 21 -11.546 4.080 -2.622 1.00 3.43 N ATOM 0 H LYS A 21 -9.275 4.132 3.907 1.00 0.57 H new ATOM 0 HA LYS A 21 -10.385 2.175 2.332 1.00 0.80 H new ATOM 0 HB2 LYS A 21 -9.870 4.860 2.134 1.00 0.92 H new ATOM 0 HB3 LYS A 21 -8.764 4.223 0.933 1.00 0.92 H new ATOM 0 HG2 LYS A 21 -11.758 3.674 0.994 1.00 1.24 H new ATOM 0 HG3 LYS A 21 -10.985 4.893 0.000 1.00 1.24 H new ATOM 0 HD2 LYS A 21 -9.612 3.039 -1.077 1.00 1.43 H new ATOM 0 HD3 LYS A 21 -10.569 1.877 -0.179 1.00 1.43 H new ATOM 0 HE2 LYS A 21 -11.602 1.997 -2.323 1.00 1.76 H new ATOM 0 HE3 LYS A 21 -12.653 2.915 -1.262 1.00 1.76 H new ATOM 0 HZ1 LYS A 21 -12.388 4.142 -3.229 1.00 3.43 H new ATOM 0 HZ2 LYS A 21 -11.466 4.945 -2.051 1.00 3.43 H new ATOM 0 HZ3 LYS A 21 -10.698 3.978 -3.216 1.00 3.43 H new ATOM 307 N ILE A 22 -7.089 2.294 2.046 1.00 0.56 N ATOM 308 CA ILE A 22 -5.932 1.521 1.639 1.00 0.48 C ATOM 309 C ILE A 22 -5.704 0.424 2.679 1.00 0.43 C ATOM 310 O ILE A 22 -5.770 -0.766 2.370 1.00 0.44 O ATOM 311 CB ILE A 22 -4.706 2.440 1.460 1.00 0.50 C ATOM 312 CG1 ILE A 22 -5.017 3.574 0.475 1.00 0.52 C ATOM 313 CG2 ILE A 22 -3.552 1.605 0.919 1.00 0.56 C ATOM 314 CD1 ILE A 22 -3.866 4.530 0.150 1.00 0.75 C ATOM 0 H ILE A 22 -6.862 3.150 2.552 1.00 0.56 H new ATOM 0 HA ILE A 22 -6.099 1.050 0.671 1.00 0.48 H new ATOM 0 HB ILE A 22 -4.444 2.881 2.422 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -5.366 3.130 -0.457 1.00 0.52 H new ATOM 0 HG13 ILE A 22 -5.843 4.159 0.878 1.00 0.52 H new ATOM 0 HG21 ILE A 22 -2.675 2.239 0.786 1.00 0.56 H new ATOM 0 HG22 ILE A 22 -3.319 0.807 1.624 1.00 0.56 H new ATOM 0 HG23 ILE A 22 -3.835 1.171 -0.040 1.00 0.56 H new ATOM 0 HD11 ILE A 22 -4.209 5.286 -0.556 1.00 0.75 H new ATOM 0 HD12 ILE A 22 -3.526 5.015 1.065 1.00 0.75 H new ATOM 0 HD13 ILE A 22 -3.041 3.970 -0.291 1.00 0.75 H new ATOM 326 N GLU A 23 -5.440 0.847 3.917 1.00 0.46 N ATOM 327 CA GLU A 23 -4.987 0.008 5.015 1.00 0.54 C ATOM 328 C GLU A 23 -5.900 -1.208 5.197 1.00 0.52 C ATOM 329 O GLU A 23 -5.472 -2.353 5.042 1.00 0.52 O ATOM 330 CB GLU A 23 -4.918 0.876 6.288 1.00 0.70 C ATOM 331 CG GLU A 23 -3.618 0.706 7.071 1.00 0.97 C ATOM 332 CD GLU A 23 -3.485 1.844 8.070 1.00 2.12 C ATOM 333 OE1 GLU A 23 -4.059 1.711 9.169 1.00 2.79 O ATOM 334 OE2 GLU A 23 -2.833 2.842 7.687 1.00 3.35 O ATOM 0 H GLU A 23 -5.542 1.825 4.187 1.00 0.46 H new ATOM 0 HA GLU A 23 -3.996 -0.389 4.798 1.00 0.54 H new ATOM 0 HB2 GLU A 23 -5.031 1.924 6.010 1.00 0.70 H new ATOM 0 HB3 GLU A 23 -5.758 0.625 6.935 1.00 0.70 H new ATOM 0 HG2 GLU A 23 -3.615 -0.252 7.590 1.00 0.97 H new ATOM 0 HG3 GLU A 23 -2.767 0.702 6.390 1.00 0.97 H new ATOM 341 N SER A 24 -7.173 -0.936 5.494 1.00 0.61 N ATOM 342 CA SER A 24 -8.159 -1.949 5.841 1.00 0.76 C ATOM 343 C SER A 24 -8.342 -2.897 4.658 1.00 0.72 C ATOM 344 O SER A 24 -8.341 -4.121 4.808 1.00 0.87 O ATOM 345 CB SER A 24 -9.476 -1.275 6.252 1.00 0.94 C ATOM 346 OG SER A 24 -10.357 -2.190 6.870 1.00 1.45 O ATOM 0 H SER A 24 -7.549 0.012 5.499 1.00 0.61 H new ATOM 0 HA SER A 24 -7.816 -2.536 6.693 1.00 0.76 H new ATOM 0 HB2 SER A 24 -9.267 -0.452 6.936 1.00 0.94 H new ATOM 0 HB3 SER A 24 -9.955 -0.845 5.373 1.00 0.94 H new ATOM 0 HG SER A 24 -11.185 -1.729 7.121 1.00 1.45 H new ATOM 352 N SER A 25 -8.466 -2.316 3.462 1.00 0.64 N ATOM 353 CA SER A 25 -8.613 -3.086 2.240 1.00 0.71 C ATOM 354 C SER A 25 -7.413 -4.002 2.014 1.00 0.67 C ATOM 355 O SER A 25 -7.582 -5.106 1.498 1.00 0.90 O ATOM 356 CB SER A 25 -8.827 -2.157 1.047 1.00 0.71 C ATOM 357 OG SER A 25 -9.131 -2.927 -0.102 1.00 0.86 O ATOM 0 H SER A 25 -8.467 -1.306 3.321 1.00 0.64 H new ATOM 0 HA SER A 25 -9.493 -3.721 2.343 1.00 0.71 H new ATOM 0 HB2 SER A 25 -9.639 -1.460 1.256 1.00 0.71 H new ATOM 0 HB3 SER A 25 -7.932 -1.560 0.872 1.00 0.71 H new ATOM 0 HG SER A 25 -10.070 -2.792 -0.347 1.00 0.86 H new ATOM 363 N LEU A 26 -6.201 -3.558 2.346 1.00 0.48 N ATOM 364 CA LEU A 26 -5.019 -4.385 2.170 1.00 0.46 C ATOM 365 C LEU A 26 -4.909 -5.477 3.225 1.00 0.46 C ATOM 366 O LEU A 26 -4.487 -6.581 2.879 1.00 0.54 O ATOM 367 CB LEU A 26 -3.748 -3.545 2.075 1.00 0.53 C ATOM 368 CG LEU A 26 -3.453 -3.290 0.594 1.00 0.87 C ATOM 369 CD1 LEU A 26 -2.571 -2.060 0.439 1.00 1.66 C ATOM 370 CD2 LEU A 26 -2.756 -4.494 -0.055 1.00 2.34 C ATOM 0 H LEU A 26 -6.017 -2.634 2.736 1.00 0.48 H new ATOM 0 HA LEU A 26 -5.135 -4.896 1.214 1.00 0.46 H new ATOM 0 HB2 LEU A 26 -3.876 -2.601 2.605 1.00 0.53 H new ATOM 0 HB3 LEU A 26 -2.913 -4.064 2.545 1.00 0.53 H new ATOM 0 HG LEU A 26 -4.407 -3.129 0.092 1.00 0.87 H new ATOM 0 HD11 LEU A 26 -2.368 -1.889 -0.618 1.00 1.66 H new ATOM 0 HD12 LEU A 26 -3.081 -1.192 0.856 1.00 1.66 H new ATOM 0 HD13 LEU A 26 -1.631 -2.217 0.968 1.00 1.66 H new ATOM 0 HD21 LEU A 26 -2.561 -4.279 -1.106 1.00 2.34 H new ATOM 0 HD22 LEU A 26 -1.813 -4.688 0.456 1.00 2.34 H new ATOM 0 HD23 LEU A 26 -3.398 -5.371 0.023 1.00 2.34 H new ATOM 382 N THR A 27 -5.284 -5.200 4.480 1.00 0.47 N ATOM 383 CA THR A 27 -5.250 -6.187 5.555 1.00 0.57 C ATOM 384 C THR A 27 -6.230 -7.338 5.284 1.00 0.71 C ATOM 385 O THR A 27 -7.318 -7.386 5.851 1.00 1.68 O ATOM 386 CB THR A 27 -5.512 -5.506 6.906 1.00 0.66 C ATOM 387 OG1 THR A 27 -6.591 -4.605 6.805 1.00 0.77 O ATOM 388 CG2 THR A 27 -4.283 -4.716 7.363 1.00 0.71 C ATOM 0 H THR A 27 -5.619 -4.283 4.774 1.00 0.47 H new ATOM 0 HA THR A 27 -4.255 -6.630 5.594 1.00 0.57 H new ATOM 0 HB THR A 27 -5.741 -6.291 7.626 1.00 0.66 H new ATOM 0 HG1 THR A 27 -7.100 -4.795 5.990 1.00 0.77 H new ATOM 0 HG21 THR A 27 -4.491 -4.242 8.322 1.00 0.71 H new ATOM 0 HG22 THR A 27 -3.435 -5.392 7.469 1.00 0.71 H new ATOM 0 HG23 THR A 27 -4.047 -3.951 6.624 1.00 0.71 H new ATOM 396 N LYS A 28 -5.821 -8.245 4.394 1.00 1.19 N ATOM 397 CA LYS A 28 -6.555 -9.379 3.842 1.00 1.31 C ATOM 398 C LYS A 28 -5.813 -9.989 2.643 1.00 1.11 C ATOM 399 O LYS A 28 -5.940 -11.188 2.407 1.00 1.37 O ATOM 400 CB LYS A 28 -8.001 -9.033 3.446 1.00 1.48 C ATOM 401 CG LYS A 28 -8.180 -7.691 2.725 1.00 1.39 C ATOM 402 CD LYS A 28 -9.446 -7.688 1.845 1.00 1.63 C ATOM 403 CE LYS A 28 -9.111 -7.980 0.373 1.00 1.88 C ATOM 404 NZ LYS A 28 -8.612 -6.772 -0.319 1.00 3.30 N ATOM 0 H LYS A 28 -4.878 -8.197 4.007 1.00 1.19 H new ATOM 0 HA LYS A 28 -6.611 -10.115 4.644 1.00 1.31 H new ATOM 0 HB2 LYS A 28 -8.384 -9.826 2.803 1.00 1.48 H new ATOM 0 HB3 LYS A 28 -8.615 -9.028 4.346 1.00 1.48 H new ATOM 0 HG2 LYS A 28 -8.244 -6.888 3.459 1.00 1.39 H new ATOM 0 HG3 LYS A 28 -7.305 -7.489 2.107 1.00 1.39 H new ATOM 0 HD2 LYS A 28 -10.149 -8.435 2.214 1.00 1.63 H new ATOM 0 HD3 LYS A 28 -9.941 -6.720 1.921 1.00 1.63 H new ATOM 0 HE2 LYS A 28 -8.360 -8.768 0.319 1.00 1.88 H new ATOM 0 HE3 LYS A 28 -10.000 -8.352 -0.137 1.00 1.88 H new ATOM 0 HZ1 LYS A 28 -7.840 -7.036 -0.964 1.00 3.30 H new ATOM 0 HZ2 LYS A 28 -9.386 -6.339 -0.863 1.00 3.30 H new ATOM 0 HZ3 LYS A 28 -8.259 -6.091 0.383 1.00 3.30 H new ATOM 418 N HIS A 29 -5.070 -9.187 1.864 1.00 0.83 N ATOM 419 CA HIS A 29 -4.285 -9.700 0.745 1.00 0.95 C ATOM 420 C HIS A 29 -3.380 -10.847 1.217 1.00 1.07 C ATOM 421 O HIS A 29 -2.587 -10.681 2.144 1.00 1.82 O ATOM 422 CB HIS A 29 -3.519 -8.551 0.066 1.00 1.10 C ATOM 423 CG HIS A 29 -4.395 -7.800 -0.907 1.00 0.79 C ATOM 424 ND1 HIS A 29 -4.401 -7.956 -2.276 1.00 1.41 N ATOM 425 CD2 HIS A 29 -5.536 -7.124 -0.575 1.00 0.81 C ATOM 426 CE1 HIS A 29 -5.547 -7.430 -2.740 1.00 1.96 C ATOM 427 NE2 HIS A 29 -6.292 -6.927 -1.734 1.00 1.76 N ATOM 0 H HIS A 29 -5.001 -8.178 1.995 1.00 0.83 H new ATOM 0 HA HIS A 29 -4.944 -10.121 -0.014 1.00 0.95 H new ATOM 0 HB2 HIS A 29 -3.144 -7.864 0.825 1.00 1.10 H new ATOM 0 HB3 HIS A 29 -2.651 -8.951 -0.458 1.00 1.10 H new ATOM 0 HD1 HIS A 29 -3.668 -8.392 -2.836 1.00 1.41 H new ATOM 0 HD2 HIS A 29 -5.808 -6.797 0.418 1.00 0.81 H new ATOM 0 HE1 HIS A 29 -5.834 -7.412 -3.781 1.00 1.96 H new ATOM 435 N ARG A 30 -3.551 -12.034 0.622 1.00 1.40 N ATOM 436 CA ARG A 30 -2.985 -13.281 1.121 1.00 1.56 C ATOM 437 C ARG A 30 -1.468 -13.318 0.931 1.00 1.75 C ATOM 438 O ARG A 30 -0.965 -13.939 -0.002 1.00 3.15 O ATOM 439 CB ARG A 30 -3.660 -14.480 0.444 1.00 1.91 C ATOM 440 CG ARG A 30 -5.150 -14.572 0.807 1.00 2.78 C ATOM 441 CD ARG A 30 -5.762 -15.877 0.283 1.00 3.33 C ATOM 442 NE ARG A 30 -5.165 -17.050 0.943 1.00 3.33 N ATOM 443 CZ ARG A 30 -5.376 -18.328 0.594 1.00 4.13 C ATOM 444 NH1 ARG A 30 -6.222 -18.615 -0.402 1.00 4.93 N ATOM 445 NH2 ARG A 30 -4.742 -19.313 1.242 1.00 4.78 N ATOM 0 H ARG A 30 -4.096 -12.151 -0.232 1.00 1.40 H new ATOM 0 HA ARG A 30 -3.178 -13.339 2.192 1.00 1.56 H new ATOM 0 HB2 ARG A 30 -3.553 -14.395 -0.637 1.00 1.91 H new ATOM 0 HB3 ARG A 30 -3.155 -15.399 0.743 1.00 1.91 H new ATOM 0 HG2 ARG A 30 -5.269 -14.519 1.889 1.00 2.78 H new ATOM 0 HG3 ARG A 30 -5.684 -13.720 0.386 1.00 2.78 H new ATOM 0 HD2 ARG A 30 -6.839 -15.870 0.453 1.00 3.33 H new ATOM 0 HD3 ARG A 30 -5.609 -15.946 -0.794 1.00 3.33 H new ATOM 0 HE ARG A 30 -4.540 -16.877 1.730 1.00 3.33 H new ATOM 0 HH11 ARG A 30 -6.705 -17.863 -0.894 1.00 4.93 H new ATOM 0 HH12 ARG A 30 -6.384 -19.586 -0.669 1.00 4.93 H new ATOM 0 HH21 ARG A 30 -4.098 -19.092 2.002 1.00 4.78 H new ATOM 0 HH22 ARG A 30 -4.903 -20.285 0.976 1.00 4.78 H new ATOM 459 N GLY A 31 -0.757 -12.656 1.839 1.00 0.79 N ATOM 460 CA GLY A 31 0.689 -12.516 1.823 1.00 0.90 C ATOM 461 C GLY A 31 1.112 -11.197 2.467 1.00 0.87 C ATOM 462 O GLY A 31 2.268 -11.042 2.837 1.00 1.20 O ATOM 0 H GLY A 31 -1.191 -12.187 2.634 1.00 0.79 H new ATOM 0 HA2 GLY A 31 1.146 -13.350 2.356 1.00 0.90 H new ATOM 0 HA3 GLY A 31 1.052 -12.558 0.796 1.00 0.90 H new ATOM 466 N ILE A 32 0.192 -10.238 2.626 1.00 0.83 N ATOM 467 CA ILE A 32 0.376 -9.106 3.508 1.00 0.72 C ATOM 468 C ILE A 32 0.564 -9.652 4.936 1.00 0.97 C ATOM 469 O ILE A 32 -0.030 -10.674 5.282 1.00 1.58 O ATOM 470 CB ILE A 32 -0.866 -8.190 3.348 1.00 0.88 C ATOM 471 CG1 ILE A 32 -0.533 -6.724 3.060 1.00 0.83 C ATOM 472 CG2 ILE A 32 -1.805 -8.297 4.549 1.00 1.82 C ATOM 473 CD1 ILE A 32 -0.161 -5.996 4.336 1.00 1.43 C ATOM 0 H ILE A 32 -0.703 -10.236 2.138 1.00 0.83 H new ATOM 0 HA ILE A 32 1.257 -8.508 3.274 1.00 0.72 H new ATOM 0 HB ILE A 32 -1.377 -8.566 2.461 1.00 0.88 H new ATOM 0 HG12 ILE A 32 0.292 -6.667 2.350 1.00 0.83 H new ATOM 0 HG13 ILE A 32 -1.390 -6.237 2.594 1.00 0.83 H new ATOM 0 HG21 ILE A 32 -2.663 -7.641 4.400 1.00 1.82 H new ATOM 0 HG22 ILE A 32 -2.149 -9.326 4.651 1.00 1.82 H new ATOM 0 HG23 ILE A 32 -1.274 -8.000 5.454 1.00 1.82 H new ATOM 0 HD11 ILE A 32 0.072 -4.956 4.107 1.00 1.43 H new ATOM 0 HD12 ILE A 32 -0.997 -6.036 5.034 1.00 1.43 H new ATOM 0 HD13 ILE A 32 0.710 -6.472 4.786 1.00 1.43 H new ATOM 485 N LEU A 33 1.338 -8.955 5.772 1.00 0.71 N ATOM 486 CA LEU A 33 1.403 -9.195 7.212 1.00 0.93 C ATOM 487 C LEU A 33 1.039 -7.945 8.030 1.00 0.88 C ATOM 488 O LEU A 33 0.494 -8.083 9.121 1.00 1.09 O ATOM 489 CB LEU A 33 2.741 -9.848 7.602 1.00 1.24 C ATOM 490 CG LEU A 33 3.967 -8.927 7.505 1.00 1.68 C ATOM 491 CD1 LEU A 33 4.316 -8.319 8.870 1.00 2.66 C ATOM 492 CD2 LEU A 33 5.179 -9.701 6.974 1.00 2.48 C ATOM 0 H LEU A 33 1.945 -8.197 5.461 1.00 0.71 H new ATOM 0 HA LEU A 33 0.632 -9.920 7.474 1.00 0.93 H new ATOM 0 HB2 LEU A 33 2.663 -10.217 8.625 1.00 1.24 H new ATOM 0 HB3 LEU A 33 2.905 -10.715 6.962 1.00 1.24 H new ATOM 0 HG LEU A 33 3.717 -8.121 6.815 1.00 1.68 H new ATOM 0 HD11 LEU A 33 5.188 -7.672 8.768 1.00 2.66 H new ATOM 0 HD12 LEU A 33 3.471 -7.735 9.235 1.00 2.66 H new ATOM 0 HD13 LEU A 33 4.537 -9.118 9.578 1.00 2.66 H new ATOM 0 HD21 LEU A 33 6.038 -9.033 6.912 1.00 2.48 H new ATOM 0 HD22 LEU A 33 5.408 -10.526 7.649 1.00 2.48 H new ATOM 0 HD23 LEU A 33 4.953 -10.095 5.983 1.00 2.48 H new ATOM 504 N TYR A 34 1.295 -6.727 7.527 1.00 0.68 N ATOM 505 CA TYR A 34 0.883 -5.490 8.191 1.00 0.65 C ATOM 506 C TYR A 34 0.860 -4.355 7.167 1.00 0.54 C ATOM 507 O TYR A 34 1.589 -4.424 6.185 1.00 0.66 O ATOM 508 CB TYR A 34 1.858 -5.167 9.332 1.00 0.72 C ATOM 509 CG TYR A 34 1.550 -3.895 10.097 1.00 0.77 C ATOM 510 CD1 TYR A 34 0.531 -3.884 11.065 1.00 1.89 C ATOM 511 CD2 TYR A 34 2.277 -2.718 9.833 1.00 2.21 C ATOM 512 CE1 TYR A 34 0.248 -2.703 11.772 1.00 1.96 C ATOM 513 CE2 TYR A 34 2.017 -1.548 10.565 1.00 2.25 C ATOM 514 CZ TYR A 34 0.978 -1.532 11.512 1.00 1.00 C ATOM 515 OH TYR A 34 0.714 -0.401 12.227 1.00 1.24 O ATOM 0 H TYR A 34 1.793 -6.577 6.650 1.00 0.68 H new ATOM 0 HA TYR A 34 -0.115 -5.609 8.612 1.00 0.65 H new ATOM 0 HB2 TYR A 34 1.863 -6.002 10.032 1.00 0.72 H new ATOM 0 HB3 TYR A 34 2.864 -5.090 8.919 1.00 0.72 H new ATOM 0 HD1 TYR A 34 -0.034 -4.782 11.265 1.00 1.89 H new ATOM 0 HD2 TYR A 34 3.037 -2.715 9.065 1.00 2.21 H new ATOM 0 HE1 TYR A 34 -0.533 -2.696 12.518 1.00 1.96 H new ATOM 0 HE2 TYR A 34 2.614 -0.663 10.401 1.00 2.25 H new ATOM 0 HH TYR A 34 1.305 0.321 11.928 1.00 1.24 H new ATOM 525 N CYS A 35 0.062 -3.309 7.389 1.00 0.62 N ATOM 526 CA CYS A 35 0.041 -2.110 6.557 1.00 0.57 C ATOM 527 C CYS A 35 0.078 -0.898 7.467 1.00 0.61 C ATOM 528 O CYS A 35 -0.340 -0.993 8.620 1.00 0.88 O ATOM 529 CB CYS A 35 -1.249 -2.027 5.730 1.00 0.63 C ATOM 530 SG CYS A 35 -1.013 -2.739 4.098 1.00 1.90 S ATOM 0 H CYS A 35 -0.598 -3.273 8.166 1.00 0.62 H new ATOM 0 HA CYS A 35 0.897 -2.144 5.883 1.00 0.57 H new ATOM 0 HB2 CYS A 35 -2.052 -2.552 6.248 1.00 0.63 H new ATOM 0 HB3 CYS A 35 -1.558 -0.986 5.635 1.00 0.63 H new ATOM 0 HG CYS A 35 -1.629 -2.011 3.214 1.00 1.90 H new ATOM 536 N SER A 36 0.514 0.247 6.937 1.00 0.44 N ATOM 537 CA SER A 36 0.197 1.536 7.529 1.00 0.46 C ATOM 538 C SER A 36 0.382 2.615 6.466 1.00 0.40 C ATOM 539 O SER A 36 1.428 2.638 5.814 1.00 0.50 O ATOM 540 CB SER A 36 1.054 1.808 8.767 1.00 0.76 C ATOM 541 OG SER A 36 0.644 2.996 9.413 1.00 1.68 O ATOM 0 H SER A 36 1.089 0.301 6.096 1.00 0.44 H new ATOM 0 HA SER A 36 -0.839 1.538 7.869 1.00 0.46 H new ATOM 0 HB2 SER A 36 0.978 0.969 9.458 1.00 0.76 H new ATOM 0 HB3 SER A 36 2.102 1.889 8.478 1.00 0.76 H new ATOM 0 HG SER A 36 1.204 3.149 10.202 1.00 1.68 H new ATOM 547 N VAL A 37 -0.618 3.476 6.257 1.00 0.50 N ATOM 548 CA VAL A 37 -0.535 4.577 5.315 1.00 0.54 C ATOM 549 C VAL A 37 -0.756 5.907 6.035 1.00 0.52 C ATOM 550 O VAL A 37 -1.324 5.947 7.123 1.00 0.66 O ATOM 551 CB VAL A 37 -1.523 4.331 4.157 1.00 0.66 C ATOM 552 CG1 VAL A 37 -1.636 2.836 3.819 1.00 1.65 C ATOM 553 CG2 VAL A 37 -2.928 4.835 4.468 1.00 1.58 C ATOM 0 H VAL A 37 -1.512 3.421 6.745 1.00 0.50 H new ATOM 0 HA VAL A 37 0.462 4.634 4.878 1.00 0.54 H new ATOM 0 HB VAL A 37 -1.116 4.886 3.312 1.00 0.66 H new ATOM 0 HG11 VAL A 37 -2.341 2.701 2.999 1.00 1.65 H new ATOM 0 HG12 VAL A 37 -0.658 2.455 3.524 1.00 1.65 H new ATOM 0 HG13 VAL A 37 -1.989 2.291 4.694 1.00 1.65 H new ATOM 0 HG21 VAL A 37 -3.582 4.636 3.619 1.00 1.58 H new ATOM 0 HG22 VAL A 37 -3.312 4.322 5.350 1.00 1.58 H new ATOM 0 HG23 VAL A 37 -2.896 5.908 4.658 1.00 1.58 H new ATOM 563 N ALA A 38 -0.316 7.012 5.426 1.00 0.56 N ATOM 564 CA ALA A 38 -0.573 8.343 5.948 1.00 0.65 C ATOM 565 C ALA A 38 -0.645 9.354 4.814 1.00 0.58 C ATOM 566 O ALA A 38 0.213 9.381 3.929 1.00 0.53 O ATOM 567 CB ALA A 38 0.496 8.763 6.952 1.00 0.83 C ATOM 0 H ALA A 38 0.225 7.002 4.562 1.00 0.56 H new ATOM 0 HA ALA A 38 -1.533 8.316 6.464 1.00 0.65 H new ATOM 0 HB1 ALA A 38 0.274 9.763 7.323 1.00 0.83 H new ATOM 0 HB2 ALA A 38 0.508 8.061 7.786 1.00 0.83 H new ATOM 0 HB3 ALA A 38 1.471 8.765 6.465 1.00 0.83 H new ATOM 573 N LEU A 39 -1.666 10.209 4.881 1.00 0.68 N ATOM 574 CA LEU A 39 -1.905 11.268 3.911 1.00 0.70 C ATOM 575 C LEU A 39 -0.870 12.382 4.070 1.00 0.66 C ATOM 576 O LEU A 39 -0.427 12.948 3.076 1.00 0.77 O ATOM 577 CB LEU A 39 -3.363 11.751 3.982 1.00 0.96 C ATOM 578 CG LEU A 39 -3.776 12.424 5.305 1.00 0.86 C ATOM 579 CD1 LEU A 39 -3.621 13.949 5.236 1.00 1.38 C ATOM 580 CD2 LEU A 39 -5.244 12.100 5.604 1.00 1.26 C ATOM 0 H LEU A 39 -2.361 10.181 5.627 1.00 0.68 H new ATOM 0 HA LEU A 39 -1.773 10.878 2.902 1.00 0.70 H new ATOM 0 HB2 LEU A 39 -3.534 12.455 3.168 1.00 0.96 H new ATOM 0 HB3 LEU A 39 -4.019 10.898 3.809 1.00 0.96 H new ATOM 0 HG LEU A 39 -3.124 12.041 6.090 1.00 0.86 H new ATOM 0 HD11 LEU A 39 -3.922 14.389 6.187 1.00 1.38 H new ATOM 0 HD12 LEU A 39 -2.580 14.200 5.033 1.00 1.38 H new ATOM 0 HD13 LEU A 39 -4.251 14.343 4.439 1.00 1.38 H new ATOM 0 HD21 LEU A 39 -5.538 12.575 6.540 1.00 1.26 H new ATOM 0 HD22 LEU A 39 -5.871 12.473 4.794 1.00 1.26 H new ATOM 0 HD23 LEU A 39 -5.368 11.021 5.691 1.00 1.26 H new ATOM 592 N ALA A 40 -0.424 12.646 5.302 1.00 0.69 N ATOM 593 CA ALA A 40 0.547 13.694 5.601 1.00 0.84 C ATOM 594 C ALA A 40 1.841 13.511 4.801 1.00 0.84 C ATOM 595 O ALA A 40 2.377 14.468 4.253 1.00 1.10 O ATOM 596 CB ALA A 40 0.834 13.710 7.104 1.00 1.02 C ATOM 0 H ALA A 40 -0.733 12.130 6.126 1.00 0.69 H new ATOM 0 HA ALA A 40 0.122 14.653 5.305 1.00 0.84 H new ATOM 0 HB1 ALA A 40 1.559 14.492 7.328 1.00 1.02 H new ATOM 0 HB2 ALA A 40 -0.090 13.905 7.649 1.00 1.02 H new ATOM 0 HB3 ALA A 40 1.237 12.744 7.408 1.00 1.02 H new ATOM 602 N THR A 41 2.332 12.270 4.733 1.00 0.71 N ATOM 603 CA THR A 41 3.504 11.903 3.939 1.00 0.77 C ATOM 604 C THR A 41 3.060 11.339 2.574 1.00 0.67 C ATOM 605 O THR A 41 3.885 10.934 1.759 1.00 0.72 O ATOM 606 CB THR A 41 4.349 10.924 4.772 1.00 0.92 C ATOM 607 OG1 THR A 41 4.554 11.451 6.069 1.00 2.00 O ATOM 608 CG2 THR A 41 5.745 10.676 4.192 1.00 2.14 C ATOM 0 H THR A 41 1.920 11.483 5.235 1.00 0.71 H new ATOM 0 HA THR A 41 4.126 12.768 3.709 1.00 0.77 H new ATOM 0 HB THR A 41 3.789 9.989 4.776 1.00 0.92 H new ATOM 0 HG1 THR A 41 5.091 10.823 6.596 1.00 2.00 H new ATOM 0 HG21 THR A 41 6.285 9.976 4.830 1.00 2.14 H new ATOM 0 HG22 THR A 41 5.653 10.257 3.190 1.00 2.14 H new ATOM 0 HG23 THR A 41 6.291 11.618 4.143 1.00 2.14 H new ATOM 616 N ASN A 42 1.746 11.323 2.324 1.00 0.65 N ATOM 617 CA ASN A 42 1.082 10.857 1.120 1.00 0.71 C ATOM 618 C ASN A 42 1.615 9.504 0.657 1.00 0.71 C ATOM 619 O ASN A 42 1.856 9.301 -0.533 1.00 0.90 O ATOM 620 CB ASN A 42 1.138 11.947 0.041 1.00 0.94 C ATOM 621 CG ASN A 42 0.266 11.590 -1.156 1.00 1.66 C ATOM 622 OD1 ASN A 42 0.735 11.553 -2.292 1.00 2.34 O ATOM 623 ND2 ASN A 42 -1.012 11.325 -0.916 1.00 2.88 N ATOM 0 H ASN A 42 1.077 11.663 3.015 1.00 0.65 H new ATOM 0 HA ASN A 42 0.030 10.677 1.341 1.00 0.71 H new ATOM 0 HB2 ASN A 42 0.808 12.896 0.463 1.00 0.94 H new ATOM 0 HB3 ASN A 42 2.169 12.085 -0.286 1.00 0.94 H new ATOM 0 HD21 ASN A 42 -1.636 11.082 -1.686 1.00 2.88 H new ATOM 0 HD22 ASN A 42 -1.371 11.364 0.038 1.00 2.88 H new ATOM 630 N LYS A 43 1.786 8.571 1.599 1.00 0.64 N ATOM 631 CA LYS A 43 2.337 7.258 1.297 1.00 0.79 C ATOM 632 C LYS A 43 1.530 6.142 1.935 1.00 0.67 C ATOM 633 O LYS A 43 0.864 6.358 2.947 1.00 0.71 O ATOM 634 CB LYS A 43 3.826 7.160 1.669 1.00 1.10 C ATOM 635 CG LYS A 43 4.113 7.252 3.176 1.00 1.73 C ATOM 636 CD LYS A 43 5.388 6.490 3.583 1.00 1.21 C ATOM 637 CE LYS A 43 6.653 7.043 2.908 1.00 0.92 C ATOM 638 NZ LYS A 43 7.878 6.355 3.372 1.00 1.23 N ATOM 0 H LYS A 43 1.547 8.708 2.581 1.00 0.64 H new ATOM 0 HA LYS A 43 2.265 7.130 0.217 1.00 0.79 H new ATOM 0 HB2 LYS A 43 4.220 6.215 1.294 1.00 1.10 H new ATOM 0 HB3 LYS A 43 4.368 7.956 1.159 1.00 1.10 H new ATOM 0 HG2 LYS A 43 4.214 8.300 3.460 1.00 1.73 H new ATOM 0 HG3 LYS A 43 3.263 6.852 3.729 1.00 1.73 H new ATOM 0 HD2 LYS A 43 5.507 6.542 4.665 1.00 1.21 H new ATOM 0 HD3 LYS A 43 5.275 5.437 3.325 1.00 1.21 H new ATOM 0 HE2 LYS A 43 6.564 6.934 1.827 1.00 0.92 H new ATOM 0 HE3 LYS A 43 6.737 8.110 3.115 1.00 0.92 H new ATOM 0 HZ1 LYS A 43 8.694 6.688 2.819 1.00 1.23 H new ATOM 0 HZ2 LYS A 43 8.034 6.564 4.379 1.00 1.23 H new ATOM 0 HZ3 LYS A 43 7.769 5.329 3.245 1.00 1.23 H new ATOM 652 N ALA A 44 1.661 4.945 1.363 1.00 0.62 N ATOM 653 CA ALA A 44 1.288 3.696 1.995 1.00 0.60 C ATOM 654 C ALA A 44 2.554 2.873 2.158 1.00 0.59 C ATOM 655 O ALA A 44 3.350 2.812 1.216 1.00 0.68 O ATOM 656 CB ALA A 44 0.246 2.957 1.151 1.00 0.69 C ATOM 0 H ALA A 44 2.040 4.823 0.424 1.00 0.62 H new ATOM 0 HA ALA A 44 0.834 3.876 2.969 1.00 0.60 H new ATOM 0 HB1 ALA A 44 -0.022 2.021 1.641 1.00 0.69 H new ATOM 0 HB2 ALA A 44 -0.643 3.579 1.044 1.00 0.69 H new ATOM 0 HB3 ALA A 44 0.660 2.744 0.165 1.00 0.69 H new ATOM 662 N HIS A 45 2.737 2.252 3.330 1.00 0.60 N ATOM 663 CA HIS A 45 3.633 1.119 3.459 1.00 0.68 C ATOM 664 C HIS A 45 2.829 -0.153 3.637 1.00 0.61 C ATOM 665 O HIS A 45 1.754 -0.158 4.243 1.00 0.65 O ATOM 666 CB HIS A 45 4.691 1.284 4.559 1.00 0.77 C ATOM 667 CG HIS A 45 4.321 0.882 5.968 1.00 0.76 C ATOM 668 ND1 HIS A 45 4.024 -0.389 6.407 1.00 0.98 N flip ATOM 669 CD2 HIS A 45 4.645 1.625 7.078 1.00 0.82 C flip ATOM 670 CE1 HIS A 45 4.157 -0.411 7.798 1.00 1.10 C flip ATOM 671 NE2 HIS A 45 4.540 0.825 8.149 1.00 1.00 N flip ATOM 0 H HIS A 45 2.272 2.522 4.197 1.00 0.60 H new ATOM 0 HA HIS A 45 4.204 1.058 2.533 1.00 0.68 H new ATOM 0 HB2 HIS A 45 5.568 0.707 4.267 1.00 0.77 H new ATOM 0 HB3 HIS A 45 4.991 2.332 4.579 1.00 0.77 H new ATOM 0 HD2 HIS A 45 4.932 2.666 7.086 1.00 0.82 H new ATOM 0 HE1 HIS A 45 3.986 -1.251 8.455 1.00 1.10 H new ATOM 0 HE2 HIS A 45 4.727 1.119 9.108 1.00 1.00 H new ATOM 679 N ILE A 46 3.430 -1.229 3.146 1.00 0.51 N ATOM 680 CA ILE A 46 2.987 -2.595 3.232 1.00 0.42 C ATOM 681 C ILE A 46 4.151 -3.382 3.815 1.00 0.47 C ATOM 682 O ILE A 46 5.293 -3.153 3.429 1.00 0.71 O ATOM 683 CB ILE A 46 2.669 -3.059 1.807 1.00 0.48 C ATOM 684 CG1 ILE A 46 1.405 -2.354 1.281 1.00 0.61 C ATOM 685 CG2 ILE A 46 2.537 -4.574 1.684 1.00 0.84 C ATOM 686 CD1 ILE A 46 1.755 -1.246 0.287 1.00 0.92 C ATOM 0 H ILE A 46 4.311 -1.151 2.638 1.00 0.51 H new ATOM 0 HA ILE A 46 2.101 -2.727 3.853 1.00 0.42 H new ATOM 0 HB ILE A 46 3.521 -2.776 1.189 1.00 0.48 H new ATOM 0 HG12 ILE A 46 0.754 -3.084 0.800 1.00 0.61 H new ATOM 0 HG13 ILE A 46 0.848 -1.932 2.117 1.00 0.61 H new ATOM 0 HG21 ILE A 46 2.312 -4.837 0.650 1.00 0.84 H new ATOM 0 HG22 ILE A 46 3.473 -5.046 1.983 1.00 0.84 H new ATOM 0 HG23 ILE A 46 1.732 -4.923 2.331 1.00 0.84 H new ATOM 0 HD11 ILE A 46 0.840 -0.770 -0.064 1.00 0.92 H new ATOM 0 HD12 ILE A 46 2.386 -0.504 0.777 1.00 0.92 H new ATOM 0 HD13 ILE A 46 2.290 -1.674 -0.561 1.00 0.92 H new ATOM 698 N LYS A 47 3.851 -4.313 4.713 1.00 0.45 N ATOM 699 CA LYS A 47 4.713 -5.407 5.114 1.00 0.50 C ATOM 700 C LYS A 47 4.024 -6.671 4.626 1.00 0.44 C ATOM 701 O LYS A 47 2.811 -6.790 4.776 1.00 0.81 O ATOM 702 CB LYS A 47 4.892 -5.447 6.628 1.00 0.61 C ATOM 703 CG LYS A 47 5.319 -4.092 7.193 1.00 0.70 C ATOM 704 CD LYS A 47 5.881 -4.321 8.598 1.00 0.97 C ATOM 705 CE LYS A 47 6.273 -2.988 9.247 1.00 1.43 C ATOM 706 NZ LYS A 47 6.769 -3.171 10.626 1.00 2.30 N ATOM 0 H LYS A 47 2.956 -4.322 5.202 1.00 0.45 H new ATOM 0 HA LYS A 47 5.711 -5.297 4.690 1.00 0.50 H new ATOM 0 HB2 LYS A 47 3.957 -5.755 7.095 1.00 0.61 H new ATOM 0 HB3 LYS A 47 5.639 -6.198 6.884 1.00 0.61 H new ATOM 0 HG2 LYS A 47 6.071 -3.632 6.552 1.00 0.70 H new ATOM 0 HG3 LYS A 47 4.470 -3.409 7.229 1.00 0.70 H new ATOM 0 HD2 LYS A 47 5.138 -4.827 9.215 1.00 0.97 H new ATOM 0 HD3 LYS A 47 6.751 -4.976 8.545 1.00 0.97 H new ATOM 0 HE2 LYS A 47 7.043 -2.504 8.646 1.00 1.43 H new ATOM 0 HE3 LYS A 47 5.410 -2.322 9.257 1.00 1.43 H new ATOM 0 HZ1 LYS A 47 7.023 -2.247 11.029 1.00 2.30 H new ATOM 0 HZ2 LYS A 47 6.026 -3.609 11.207 1.00 2.30 H new ATOM 0 HZ3 LYS A 47 7.608 -3.786 10.615 1.00 2.30 H new ATOM 720 N TYR A 48 4.765 -7.591 4.021 1.00 0.64 N ATOM 721 CA TYR A 48 4.228 -8.677 3.228 1.00 0.55 C ATOM 722 C TYR A 48 5.329 -9.672 2.865 1.00 0.61 C ATOM 723 O TYR A 48 6.507 -9.410 3.111 1.00 0.92 O ATOM 724 CB TYR A 48 3.577 -8.120 1.946 1.00 0.56 C ATOM 725 CG TYR A 48 4.521 -7.641 0.849 1.00 0.67 C ATOM 726 CD1 TYR A 48 5.590 -6.762 1.120 1.00 2.01 C ATOM 727 CD2 TYR A 48 4.296 -8.059 -0.476 1.00 1.63 C ATOM 728 CE1 TYR A 48 6.458 -6.362 0.090 1.00 2.11 C ATOM 729 CE2 TYR A 48 5.120 -7.595 -1.514 1.00 1.67 C ATOM 730 CZ TYR A 48 6.206 -6.756 -1.231 1.00 0.99 C ATOM 731 OH TYR A 48 7.014 -6.331 -2.244 1.00 1.23 O ATOM 0 H TYR A 48 5.784 -7.598 4.073 1.00 0.64 H new ATOM 0 HA TYR A 48 3.472 -9.196 3.817 1.00 0.55 H new ATOM 0 HB2 TYR A 48 2.934 -8.894 1.527 1.00 0.56 H new ATOM 0 HB3 TYR A 48 2.932 -7.288 2.227 1.00 0.56 H new ATOM 0 HD1 TYR A 48 5.742 -6.395 2.124 1.00 2.01 H new ATOM 0 HD2 TYR A 48 3.486 -8.739 -0.695 1.00 1.63 H new ATOM 0 HE1 TYR A 48 7.319 -5.751 0.316 1.00 2.11 H new ATOM 0 HE2 TYR A 48 4.916 -7.886 -2.534 1.00 1.67 H new ATOM 0 HH TYR A 48 7.922 -6.192 -1.902 1.00 1.23 H new ATOM 741 N ASP A 49 4.937 -10.771 2.220 1.00 0.57 N ATOM 742 CA ASP A 49 5.817 -11.787 1.679 1.00 0.64 C ATOM 743 C ASP A 49 5.999 -11.510 0.180 1.00 0.61 C ATOM 744 O ASP A 49 5.145 -11.909 -0.615 1.00 0.77 O ATOM 745 CB ASP A 49 5.184 -13.163 1.923 1.00 0.84 C ATOM 746 CG ASP A 49 4.992 -13.502 3.397 1.00 2.03 C ATOM 747 OD1 ASP A 49 5.909 -13.192 4.188 1.00 2.82 O ATOM 748 OD2 ASP A 49 3.924 -14.076 3.703 1.00 3.30 O ATOM 0 H ASP A 49 3.952 -10.979 2.057 1.00 0.57 H new ATOM 0 HA ASP A 49 6.795 -11.770 2.161 1.00 0.64 H new ATOM 0 HB2 ASP A 49 4.216 -13.201 1.423 1.00 0.84 H new ATOM 0 HB3 ASP A 49 5.811 -13.927 1.463 1.00 0.84 H new ATOM 753 N PRO A 50 7.071 -10.821 -0.254 1.00 0.62 N ATOM 754 CA PRO A 50 7.276 -10.514 -1.663 1.00 0.73 C ATOM 755 C PRO A 50 7.381 -11.777 -2.518 1.00 0.86 C ATOM 756 O PRO A 50 7.020 -11.749 -3.691 1.00 1.11 O ATOM 757 CB PRO A 50 8.556 -9.673 -1.733 1.00 0.84 C ATOM 758 CG PRO A 50 9.311 -10.060 -0.463 1.00 0.90 C ATOM 759 CD PRO A 50 8.183 -10.311 0.534 1.00 0.76 C ATOM 0 HA PRO A 50 6.424 -9.968 -2.068 1.00 0.73 H new ATOM 0 HB2 PRO A 50 9.135 -9.899 -2.628 1.00 0.84 H new ATOM 0 HB3 PRO A 50 8.334 -8.606 -1.758 1.00 0.84 H new ATOM 0 HG2 PRO A 50 9.925 -10.948 -0.612 1.00 0.90 H new ATOM 0 HG3 PRO A 50 9.977 -9.264 -0.129 1.00 0.90 H new ATOM 0 HD2 PRO A 50 8.486 -11.029 1.296 1.00 0.76 H new ATOM 0 HD3 PRO A 50 7.907 -9.393 1.053 1.00 0.76 H new ATOM 767 N GLU A 51 7.879 -12.874 -1.936 1.00 1.01 N ATOM 768 CA GLU A 51 8.064 -14.142 -2.622 1.00 1.13 C ATOM 769 C GLU A 51 6.763 -14.633 -3.273 1.00 1.18 C ATOM 770 O GLU A 51 6.785 -15.113 -4.405 1.00 1.73 O ATOM 771 CB GLU A 51 8.627 -15.160 -1.617 1.00 1.20 C ATOM 772 CG GLU A 51 9.111 -16.447 -2.295 1.00 2.22 C ATOM 773 CD GLU A 51 9.749 -17.390 -1.285 1.00 2.77 C ATOM 774 OE1 GLU A 51 10.823 -17.016 -0.766 1.00 2.70 O ATOM 775 OE2 GLU A 51 9.148 -18.458 -1.043 1.00 3.96 O ATOM 0 H GLU A 51 8.167 -12.898 -0.958 1.00 1.01 H new ATOM 0 HA GLU A 51 8.773 -14.014 -3.440 1.00 1.13 H new ATOM 0 HB2 GLU A 51 9.455 -14.707 -1.071 1.00 1.20 H new ATOM 0 HB3 GLU A 51 7.858 -15.406 -0.884 1.00 1.20 H new ATOM 0 HG2 GLU A 51 8.271 -16.944 -2.781 1.00 2.22 H new ATOM 0 HG3 GLU A 51 9.832 -16.202 -3.075 1.00 2.22 H new ATOM 782 N ILE A 52 5.639 -14.538 -2.551 1.00 0.89 N ATOM 783 CA ILE A 52 4.368 -15.109 -2.985 1.00 1.00 C ATOM 784 C ILE A 52 3.496 -14.082 -3.715 1.00 1.08 C ATOM 785 O ILE A 52 3.500 -14.024 -4.942 1.00 1.80 O ATOM 786 CB ILE A 52 3.653 -15.828 -1.820 1.00 0.97 C ATOM 787 CG1 ILE A 52 3.773 -15.115 -0.463 1.00 0.88 C ATOM 788 CG2 ILE A 52 4.230 -17.244 -1.678 1.00 1.22 C ATOM 789 CD1 ILE A 52 2.618 -15.496 0.471 1.00 0.96 C ATOM 0 H ILE A 52 5.591 -14.062 -1.650 1.00 0.89 H new ATOM 0 HA ILE A 52 4.576 -15.879 -3.728 1.00 1.00 H new ATOM 0 HB ILE A 52 2.593 -15.836 -2.075 1.00 0.97 H new ATOM 0 HG12 ILE A 52 4.723 -15.376 0.004 1.00 0.88 H new ATOM 0 HG13 ILE A 52 3.779 -14.036 -0.616 1.00 0.88 H new ATOM 0 HG21 ILE A 52 3.731 -17.760 -0.857 1.00 1.22 H new ATOM 0 HG22 ILE A 52 4.071 -17.796 -2.604 1.00 1.22 H new ATOM 0 HG23 ILE A 52 5.298 -17.182 -1.472 1.00 1.22 H new ATOM 0 HD11 ILE A 52 2.732 -14.975 1.422 1.00 0.96 H new ATOM 0 HD12 ILE A 52 1.671 -15.212 0.013 1.00 0.96 H new ATOM 0 HD13 ILE A 52 2.629 -16.572 0.643 1.00 0.96 H new ATOM 801 N ILE A 53 2.700 -13.309 -2.975 1.00 0.66 N ATOM 802 CA ILE A 53 1.687 -12.419 -3.527 1.00 0.65 C ATOM 803 C ILE A 53 2.307 -11.384 -4.469 1.00 0.59 C ATOM 804 O ILE A 53 1.825 -11.154 -5.577 1.00 0.78 O ATOM 805 CB ILE A 53 0.885 -11.794 -2.372 1.00 0.73 C ATOM 806 CG1 ILE A 53 -0.263 -10.948 -2.929 1.00 0.91 C ATOM 807 CG2 ILE A 53 1.722 -10.943 -1.405 1.00 0.66 C ATOM 808 CD1 ILE A 53 -1.448 -10.963 -1.962 1.00 1.39 C ATOM 0 H ILE A 53 2.745 -13.286 -1.956 1.00 0.66 H new ATOM 0 HA ILE A 53 0.991 -12.986 -4.145 1.00 0.65 H new ATOM 0 HB ILE A 53 0.506 -12.634 -1.790 1.00 0.73 H new ATOM 0 HG12 ILE A 53 0.074 -9.923 -3.087 1.00 0.91 H new ATOM 0 HG13 ILE A 53 -0.572 -11.335 -3.900 1.00 0.91 H new ATOM 0 HG21 ILE A 53 1.078 -10.542 -0.623 1.00 0.66 H new ATOM 0 HG22 ILE A 53 2.498 -11.562 -0.954 1.00 0.66 H new ATOM 0 HG23 ILE A 53 2.185 -10.121 -1.951 1.00 0.66 H new ATOM 0 HD11 ILE A 53 -2.258 -10.358 -2.369 1.00 1.39 H new ATOM 0 HD12 ILE A 53 -1.794 -11.988 -1.826 1.00 1.39 H new ATOM 0 HD13 ILE A 53 -1.138 -10.554 -1.000 1.00 1.39 H new ATOM 820 N GLY A 54 3.406 -10.789 -4.016 1.00 0.63 N ATOM 821 CA GLY A 54 4.226 -9.897 -4.811 1.00 0.66 C ATOM 822 C GLY A 54 3.678 -8.467 -4.833 1.00 0.56 C ATOM 823 O GLY A 54 2.520 -8.220 -4.497 1.00 0.57 O ATOM 0 H GLY A 54 3.754 -10.920 -3.066 1.00 0.63 H new ATOM 0 HA2 GLY A 54 5.241 -9.889 -4.413 1.00 0.66 H new ATOM 0 HA3 GLY A 54 4.287 -10.276 -5.831 1.00 0.66 H new ATOM 827 N PRO A 55 4.528 -7.499 -5.207 1.00 0.54 N ATOM 828 CA PRO A 55 4.203 -6.082 -5.168 1.00 0.56 C ATOM 829 C PRO A 55 3.119 -5.718 -6.184 1.00 0.55 C ATOM 830 O PRO A 55 2.299 -4.842 -5.920 1.00 0.57 O ATOM 831 CB PRO A 55 5.525 -5.360 -5.456 1.00 0.66 C ATOM 832 CG PRO A 55 6.341 -6.384 -6.246 1.00 0.65 C ATOM 833 CD PRO A 55 5.905 -7.707 -5.618 1.00 0.60 C ATOM 0 HA PRO A 55 3.789 -5.790 -4.203 1.00 0.56 H new ATOM 0 HB2 PRO A 55 5.365 -4.448 -6.031 1.00 0.66 H new ATOM 0 HB3 PRO A 55 6.031 -5.071 -4.535 1.00 0.66 H new ATOM 0 HG2 PRO A 55 6.117 -6.347 -7.312 1.00 0.65 H new ATOM 0 HG3 PRO A 55 7.413 -6.218 -6.140 1.00 0.65 H new ATOM 0 HD2 PRO A 55 5.983 -8.526 -6.333 1.00 0.60 H new ATOM 0 HD3 PRO A 55 6.535 -7.965 -4.767 1.00 0.60 H new ATOM 841 N ARG A 56 3.125 -6.366 -7.355 1.00 0.57 N ATOM 842 CA ARG A 56 2.217 -6.038 -8.446 1.00 0.62 C ATOM 843 C ARG A 56 0.753 -6.088 -8.000 1.00 0.56 C ATOM 844 O ARG A 56 0.003 -5.152 -8.278 1.00 0.57 O ATOM 845 CB ARG A 56 2.487 -6.951 -9.652 1.00 0.70 C ATOM 846 CG ARG A 56 1.480 -6.646 -10.769 1.00 2.17 C ATOM 847 CD ARG A 56 1.822 -7.309 -12.105 1.00 2.57 C ATOM 848 NE ARG A 56 3.040 -6.747 -12.708 1.00 2.99 N ATOM 849 CZ ARG A 56 3.112 -5.608 -13.421 1.00 4.16 C ATOM 850 NH1 ARG A 56 2.043 -4.818 -13.572 1.00 5.21 N ATOM 851 NH2 ARG A 56 4.272 -5.260 -13.988 1.00 5.06 N ATOM 0 H ARG A 56 3.763 -7.133 -7.567 1.00 0.57 H new ATOM 0 HA ARG A 56 2.407 -5.010 -8.754 1.00 0.62 H new ATOM 0 HB2 ARG A 56 3.504 -6.799 -10.015 1.00 0.70 H new ATOM 0 HB3 ARG A 56 2.408 -7.996 -9.354 1.00 0.70 H new ATOM 0 HG2 ARG A 56 0.490 -6.975 -10.453 1.00 2.17 H new ATOM 0 HG3 ARG A 56 1.426 -5.567 -10.913 1.00 2.17 H new ATOM 0 HD2 ARG A 56 1.954 -8.380 -11.954 1.00 2.57 H new ATOM 0 HD3 ARG A 56 0.987 -7.185 -12.794 1.00 2.57 H new ATOM 0 HE ARG A 56 3.907 -7.267 -12.574 1.00 2.99 H new ATOM 0 HH11 ARG A 56 1.154 -5.075 -13.143 1.00 5.21 H new ATOM 0 HH12 ARG A 56 2.117 -3.958 -14.116 1.00 5.21 H new ATOM 0 HH21 ARG A 56 5.092 -5.856 -13.878 1.00 5.06 H new ATOM 0 HH22 ARG A 56 4.336 -4.399 -14.530 1.00 5.06 H new ATOM 865 N ASP A 57 0.351 -7.179 -7.335 1.00 0.54 N ATOM 866 CA ASP A 57 -0.998 -7.352 -6.805 1.00 0.53 C ATOM 867 C ASP A 57 -1.403 -6.114 -6.013 1.00 0.46 C ATOM 868 O ASP A 57 -2.428 -5.491 -6.269 1.00 0.47 O ATOM 869 CB ASP A 57 -1.042 -8.591 -5.900 1.00 0.58 C ATOM 870 CG ASP A 57 -2.340 -8.644 -5.098 1.00 1.64 C ATOM 871 OD1 ASP A 57 -3.365 -9.033 -5.690 1.00 2.42 O ATOM 872 OD2 ASP A 57 -2.296 -8.276 -3.904 1.00 2.78 O ATOM 0 H ASP A 57 0.964 -7.973 -7.150 1.00 0.54 H new ATOM 0 HA ASP A 57 -1.696 -7.489 -7.631 1.00 0.53 H new ATOM 0 HB2 ASP A 57 -0.950 -9.491 -6.507 1.00 0.58 H new ATOM 0 HB3 ASP A 57 -0.191 -8.577 -5.219 1.00 0.58 H new ATOM 877 N ILE A 58 -0.558 -5.751 -5.055 1.00 0.44 N ATOM 878 CA ILE A 58 -0.792 -4.673 -4.116 1.00 0.46 C ATOM 879 C ILE A 58 -0.858 -3.333 -4.844 1.00 0.49 C ATOM 880 O ILE A 58 -1.819 -2.582 -4.669 1.00 0.55 O ATOM 881 CB ILE A 58 0.272 -4.784 -3.010 1.00 0.59 C ATOM 882 CG1 ILE A 58 -0.016 -6.095 -2.244 1.00 0.66 C ATOM 883 CG2 ILE A 58 0.302 -3.553 -2.100 1.00 0.74 C ATOM 884 CD1 ILE A 58 0.865 -6.321 -1.019 1.00 1.04 C ATOM 0 H ILE A 58 0.337 -6.218 -4.910 1.00 0.44 H new ATOM 0 HA ILE A 58 -1.764 -4.747 -3.628 1.00 0.46 H new ATOM 0 HB ILE A 58 1.272 -4.816 -3.443 1.00 0.59 H new ATOM 0 HG12 ILE A 58 -1.060 -6.095 -1.930 1.00 0.66 H new ATOM 0 HG13 ILE A 58 0.111 -6.935 -2.927 1.00 0.66 H new ATOM 0 HG21 ILE A 58 1.070 -3.683 -1.337 1.00 0.74 H new ATOM 0 HG22 ILE A 58 0.527 -2.667 -2.694 1.00 0.74 H new ATOM 0 HG23 ILE A 58 -0.669 -3.432 -1.620 1.00 0.74 H new ATOM 0 HD11 ILE A 58 0.593 -7.264 -0.544 1.00 1.04 H new ATOM 0 HD12 ILE A 58 1.911 -6.357 -1.325 1.00 1.04 H new ATOM 0 HD13 ILE A 58 0.721 -5.504 -0.312 1.00 1.04 H new ATOM 896 N ILE A 59 0.124 -3.036 -5.693 1.00 0.50 N ATOM 897 CA ILE A 59 0.112 -1.817 -6.486 1.00 0.53 C ATOM 898 C ILE A 59 -1.192 -1.737 -7.297 1.00 0.54 C ATOM 899 O ILE A 59 -1.918 -0.750 -7.185 1.00 0.62 O ATOM 900 CB ILE A 59 1.421 -1.714 -7.299 1.00 0.59 C ATOM 901 CG1 ILE A 59 2.578 -1.375 -6.339 1.00 0.89 C ATOM 902 CG2 ILE A 59 1.339 -0.687 -8.435 1.00 0.79 C ATOM 903 CD1 ILE A 59 3.956 -1.474 -7.003 1.00 1.29 C ATOM 0 H ILE A 59 0.940 -3.629 -5.847 1.00 0.50 H new ATOM 0 HA ILE A 59 0.102 -0.927 -5.857 1.00 0.53 H new ATOM 0 HB ILE A 59 1.597 -2.677 -7.777 1.00 0.59 H new ATOM 0 HG12 ILE A 59 2.439 -0.365 -5.953 1.00 0.89 H new ATOM 0 HG13 ILE A 59 2.543 -2.051 -5.484 1.00 0.89 H new ATOM 0 HG21 ILE A 59 2.288 -0.660 -8.970 1.00 0.79 H new ATOM 0 HG22 ILE A 59 0.542 -0.969 -9.123 1.00 0.79 H new ATOM 0 HG23 ILE A 59 1.128 0.299 -8.020 1.00 0.79 H new ATOM 0 HD11 ILE A 59 4.729 -1.224 -6.276 1.00 1.29 H new ATOM 0 HD12 ILE A 59 4.113 -2.490 -7.365 1.00 1.29 H new ATOM 0 HD13 ILE A 59 4.007 -0.779 -7.841 1.00 1.29 H new ATOM 915 N HIS A 60 -1.545 -2.778 -8.058 1.00 0.50 N ATOM 916 CA HIS A 60 -2.789 -2.780 -8.827 1.00 0.57 C ATOM 917 C HIS A 60 -4.026 -2.687 -7.928 1.00 0.57 C ATOM 918 O HIS A 60 -5.003 -2.027 -8.279 1.00 0.63 O ATOM 919 CB HIS A 60 -2.862 -3.998 -9.751 1.00 0.65 C ATOM 920 CG HIS A 60 -1.878 -3.941 -10.893 1.00 1.04 C ATOM 921 ND1 HIS A 60 -1.496 -2.813 -11.586 1.00 2.09 N ATOM 922 CD2 HIS A 60 -1.273 -5.014 -11.489 1.00 1.46 C ATOM 923 CE1 HIS A 60 -0.654 -3.202 -12.556 1.00 2.36 C ATOM 924 NE2 HIS A 60 -0.469 -4.537 -12.533 1.00 1.94 N ATOM 0 H HIS A 60 -0.987 -3.626 -8.156 1.00 0.50 H new ATOM 0 HA HIS A 60 -2.783 -1.884 -9.448 1.00 0.57 H new ATOM 0 HB2 HIS A 60 -2.678 -4.900 -9.167 1.00 0.65 H new ATOM 0 HB3 HIS A 60 -3.871 -4.079 -10.154 1.00 0.65 H new ATOM 0 HD1 HIS A 60 -1.798 -1.857 -11.396 1.00 2.09 H new ATOM 0 HD2 HIS A 60 -1.394 -6.049 -11.204 1.00 1.46 H new ATOM 0 HE1 HIS A 60 -0.186 -2.533 -13.263 1.00 2.36 H new ATOM 932 N THR A 61 -4.003 -3.318 -6.754 1.00 0.55 N ATOM 933 CA THR A 61 -5.093 -3.185 -5.798 1.00 0.60 C ATOM 934 C THR A 61 -5.281 -1.709 -5.464 1.00 0.55 C ATOM 935 O THR A 61 -6.390 -1.195 -5.545 1.00 0.65 O ATOM 936 CB THR A 61 -4.840 -4.034 -4.545 1.00 0.64 C ATOM 937 OG1 THR A 61 -4.809 -5.394 -4.910 1.00 0.77 O ATOM 938 CG2 THR A 61 -5.944 -3.857 -3.500 1.00 0.78 C ATOM 0 H THR A 61 -3.242 -3.924 -6.446 1.00 0.55 H new ATOM 0 HA THR A 61 -6.015 -3.562 -6.240 1.00 0.60 H new ATOM 0 HB THR A 61 -3.893 -3.709 -4.114 1.00 0.64 H new ATOM 0 HG1 THR A 61 -4.051 -5.555 -5.510 1.00 0.77 H new ATOM 0 HG21 THR A 61 -5.724 -4.476 -2.630 1.00 0.78 H new ATOM 0 HG22 THR A 61 -5.994 -2.811 -3.198 1.00 0.78 H new ATOM 0 HG23 THR A 61 -6.901 -4.158 -3.927 1.00 0.78 H new ATOM 946 N ILE A 62 -4.209 -1.006 -5.107 1.00 0.43 N ATOM 947 CA ILE A 62 -4.305 0.400 -4.737 1.00 0.45 C ATOM 948 C ILE A 62 -4.730 1.262 -5.930 1.00 0.51 C ATOM 949 O ILE A 62 -5.583 2.140 -5.785 1.00 0.59 O ATOM 950 CB ILE A 62 -2.985 0.845 -4.116 1.00 0.52 C ATOM 951 CG1 ILE A 62 -2.762 0.053 -2.818 1.00 0.68 C ATOM 952 CG2 ILE A 62 -2.991 2.348 -3.823 1.00 0.66 C ATOM 953 CD1 ILE A 62 -1.425 0.460 -2.219 1.00 2.11 C ATOM 0 H ILE A 62 -3.264 -1.389 -5.067 1.00 0.43 H new ATOM 0 HA ILE A 62 -5.087 0.532 -3.989 1.00 0.45 H new ATOM 0 HB ILE A 62 -2.175 0.650 -4.819 1.00 0.52 H new ATOM 0 HG12 ILE A 62 -3.568 0.251 -2.112 1.00 0.68 H new ATOM 0 HG13 ILE A 62 -2.774 -1.018 -3.022 1.00 0.68 H new ATOM 0 HG21 ILE A 62 -2.037 2.636 -3.381 1.00 0.66 H new ATOM 0 HG22 ILE A 62 -3.142 2.899 -4.751 1.00 0.66 H new ATOM 0 HG23 ILE A 62 -3.798 2.580 -3.128 1.00 0.66 H new ATOM 0 HD11 ILE A 62 -1.255 -0.096 -1.297 1.00 2.11 H new ATOM 0 HD12 ILE A 62 -0.627 0.240 -2.928 1.00 2.11 H new ATOM 0 HD13 ILE A 62 -1.433 1.528 -2.003 1.00 2.11 H new ATOM 965 N GLU A 63 -4.154 0.996 -7.103 1.00 0.51 N ATOM 966 CA GLU A 63 -4.558 1.581 -8.365 1.00 0.60 C ATOM 967 C GLU A 63 -6.082 1.468 -8.506 1.00 0.63 C ATOM 968 O GLU A 63 -6.766 2.439 -8.818 1.00 0.75 O ATOM 969 CB GLU A 63 -3.792 0.825 -9.460 1.00 0.67 C ATOM 970 CG GLU A 63 -3.757 1.535 -10.807 1.00 0.68 C ATOM 971 CD GLU A 63 -3.034 0.704 -11.865 1.00 1.60 C ATOM 972 OE1 GLU A 63 -2.333 -0.258 -11.472 1.00 2.70 O ATOM 973 OE2 GLU A 63 -3.195 1.037 -13.057 1.00 2.45 O ATOM 0 H GLU A 63 -3.372 0.348 -7.195 1.00 0.51 H new ATOM 0 HA GLU A 63 -4.322 2.643 -8.437 1.00 0.60 H new ATOM 0 HB2 GLU A 63 -2.769 0.660 -9.123 1.00 0.67 H new ATOM 0 HB3 GLU A 63 -4.246 -0.157 -9.592 1.00 0.67 H new ATOM 0 HG2 GLU A 63 -4.776 1.739 -11.138 1.00 0.68 H new ATOM 0 HG3 GLU A 63 -3.259 2.498 -10.698 1.00 0.68 H new ATOM 980 N SER A 64 -6.615 0.279 -8.205 1.00 0.74 N ATOM 981 CA SER A 64 -8.044 -0.010 -8.275 1.00 0.86 C ATOM 982 C SER A 64 -8.827 0.725 -7.175 1.00 0.79 C ATOM 983 O SER A 64 -9.880 1.306 -7.436 1.00 0.80 O ATOM 984 CB SER A 64 -8.257 -1.527 -8.247 1.00 0.98 C ATOM 985 OG SER A 64 -9.608 -1.857 -8.511 1.00 1.39 O ATOM 0 H SER A 64 -6.055 -0.518 -7.902 1.00 0.74 H new ATOM 0 HA SER A 64 -8.442 0.368 -9.217 1.00 0.86 H new ATOM 0 HB2 SER A 64 -7.612 -2.002 -8.987 1.00 0.98 H new ATOM 0 HB3 SER A 64 -7.967 -1.920 -7.273 1.00 0.98 H new ATOM 0 HG SER A 64 -9.717 -2.831 -8.489 1.00 1.39 H new ATOM 991 N LEU A 65 -8.317 0.725 -5.937 1.00 0.78 N ATOM 992 CA LEU A 65 -8.914 1.449 -4.816 1.00 0.77 C ATOM 993 C LEU A 65 -8.988 2.941 -5.118 1.00 0.73 C ATOM 994 O LEU A 65 -9.894 3.618 -4.623 1.00 0.76 O ATOM 995 CB LEU A 65 -8.152 1.178 -3.513 1.00 0.80 C ATOM 996 CG LEU A 65 -8.301 -0.271 -3.018 1.00 1.03 C ATOM 997 CD1 LEU A 65 -7.272 -0.535 -1.915 1.00 2.04 C ATOM 998 CD2 LEU A 65 -9.704 -0.555 -2.469 1.00 1.61 C ATOM 0 H LEU A 65 -7.469 0.216 -5.687 1.00 0.78 H new ATOM 0 HA LEU A 65 -9.932 1.084 -4.679 1.00 0.77 H new ATOM 0 HB2 LEU A 65 -7.095 1.397 -3.665 1.00 0.80 H new ATOM 0 HB3 LEU A 65 -8.511 1.858 -2.741 1.00 0.80 H new ATOM 0 HG LEU A 65 -8.136 -0.930 -3.871 1.00 1.03 H new ATOM 0 HD11 LEU A 65 -7.373 -1.561 -1.561 1.00 2.04 H new ATOM 0 HD12 LEU A 65 -6.268 -0.386 -2.311 1.00 2.04 H new ATOM 0 HD13 LEU A 65 -7.442 0.153 -1.087 1.00 2.04 H new ATOM 0 HD21 LEU A 65 -9.760 -1.590 -2.132 1.00 1.61 H new ATOM 0 HD22 LEU A 65 -9.908 0.111 -1.631 1.00 1.61 H new ATOM 0 HD23 LEU A 65 -10.442 -0.388 -3.253 1.00 1.61 H new ATOM 1010 N GLY A 66 -8.073 3.440 -5.944 1.00 0.80 N ATOM 1011 CA GLY A 66 -8.281 4.671 -6.690 1.00 0.73 C ATOM 1012 C GLY A 66 -7.347 5.751 -6.184 1.00 0.54 C ATOM 1013 O GLY A 66 -7.763 6.880 -5.936 1.00 0.64 O ATOM 0 H GLY A 66 -7.168 3.001 -6.113 1.00 0.80 H new ATOM 0 HA2 GLY A 66 -8.106 4.496 -7.751 1.00 0.73 H new ATOM 0 HA3 GLY A 66 -9.316 4.997 -6.587 1.00 0.73 H new ATOM 1017 N PHE A 67 -6.077 5.380 -6.044 1.00 0.48 N ATOM 1018 CA PHE A 67 -4.991 6.277 -5.708 1.00 0.44 C ATOM 1019 C PHE A 67 -3.843 5.940 -6.651 1.00 0.50 C ATOM 1020 O PHE A 67 -3.927 4.944 -7.367 1.00 0.71 O ATOM 1021 CB PHE A 67 -4.598 6.065 -4.245 1.00 0.59 C ATOM 1022 CG PHE A 67 -5.752 6.129 -3.268 1.00 0.61 C ATOM 1023 CD1 PHE A 67 -6.482 7.322 -3.139 1.00 1.86 C ATOM 1024 CD2 PHE A 67 -6.158 4.982 -2.564 1.00 1.49 C ATOM 1025 CE1 PHE A 67 -7.573 7.388 -2.259 1.00 1.87 C ATOM 1026 CE2 PHE A 67 -7.223 5.059 -1.652 1.00 1.49 C ATOM 1027 CZ PHE A 67 -7.914 6.270 -1.481 1.00 0.65 C ATOM 0 H PHE A 67 -5.773 4.414 -6.167 1.00 0.48 H new ATOM 0 HA PHE A 67 -5.270 7.325 -5.821 1.00 0.44 H new ATOM 0 HB2 PHE A 67 -4.112 5.094 -4.150 1.00 0.59 H new ATOM 0 HB3 PHE A 67 -3.861 6.819 -3.967 1.00 0.59 H new ATOM 0 HD1 PHE A 67 -6.203 8.190 -3.718 1.00 1.86 H new ATOM 0 HD2 PHE A 67 -5.651 4.042 -2.724 1.00 1.49 H new ATOM 0 HE1 PHE A 67 -8.150 8.298 -2.180 1.00 1.87 H new ATOM 0 HE2 PHE A 67 -7.511 4.188 -1.082 1.00 1.49 H new ATOM 0 HZ PHE A 67 -8.707 6.341 -0.751 1.00 0.65 H new ATOM 1037 N GLU A 68 -2.785 6.750 -6.651 1.00 0.49 N ATOM 1038 CA GLU A 68 -1.715 6.652 -7.635 1.00 0.56 C ATOM 1039 C GLU A 68 -0.426 6.107 -7.005 1.00 0.53 C ATOM 1040 O GLU A 68 0.428 6.915 -6.644 1.00 0.63 O ATOM 1041 CB GLU A 68 -1.493 8.054 -8.221 1.00 0.70 C ATOM 1042 CG GLU A 68 -2.766 8.701 -8.795 1.00 2.10 C ATOM 1043 CD GLU A 68 -2.562 10.196 -8.996 1.00 3.01 C ATOM 1044 OE1 GLU A 68 -1.682 10.545 -9.810 1.00 3.36 O ATOM 1045 OE2 GLU A 68 -3.242 10.964 -8.280 1.00 4.22 O ATOM 0 H GLU A 68 -2.648 7.493 -5.966 1.00 0.49 H new ATOM 0 HA GLU A 68 -1.995 5.953 -8.423 1.00 0.56 H new ATOM 0 HB2 GLU A 68 -1.087 8.702 -7.444 1.00 0.70 H new ATOM 0 HB3 GLU A 68 -0.742 7.993 -9.009 1.00 0.70 H new ATOM 0 HG2 GLU A 68 -3.022 8.232 -9.745 1.00 2.10 H new ATOM 0 HG3 GLU A 68 -3.604 8.530 -8.119 1.00 2.10 H new ATOM 1052 N PRO A 69 -0.264 4.778 -6.837 1.00 0.51 N ATOM 1053 CA PRO A 69 0.871 4.187 -6.136 1.00 0.55 C ATOM 1054 C PRO A 69 2.182 4.309 -6.919 1.00 0.62 C ATOM 1055 O PRO A 69 2.704 3.331 -7.454 1.00 1.12 O ATOM 1056 CB PRO A 69 0.479 2.730 -5.861 1.00 0.58 C ATOM 1057 CG PRO A 69 -0.504 2.412 -6.982 1.00 0.59 C ATOM 1058 CD PRO A 69 -1.229 3.741 -7.168 1.00 0.57 C ATOM 0 HA PRO A 69 1.074 4.719 -5.207 1.00 0.55 H new ATOM 0 HB2 PRO A 69 1.345 2.069 -5.887 1.00 0.58 H new ATOM 0 HB3 PRO A 69 0.020 2.616 -4.879 1.00 0.58 H new ATOM 0 HG2 PRO A 69 0.006 2.096 -7.892 1.00 0.59 H new ATOM 0 HG3 PRO A 69 -1.189 1.610 -6.706 1.00 0.59 H new ATOM 0 HD2 PRO A 69 -1.583 3.851 -8.193 1.00 0.57 H new ATOM 0 HD3 PRO A 69 -2.104 3.802 -6.520 1.00 0.57 H new ATOM 1066 N SER A 70 2.757 5.508 -6.930 1.00 0.88 N ATOM 1067 CA SER A 70 4.081 5.753 -7.466 1.00 1.01 C ATOM 1068 C SER A 70 5.120 5.187 -6.500 1.00 0.98 C ATOM 1069 O SER A 70 5.256 5.649 -5.365 1.00 1.18 O ATOM 1070 CB SER A 70 4.289 7.252 -7.652 1.00 1.18 C ATOM 1071 OG SER A 70 3.246 7.788 -8.444 1.00 2.35 O ATOM 0 H SER A 70 2.305 6.345 -6.560 1.00 0.88 H new ATOM 0 HA SER A 70 4.188 5.265 -8.435 1.00 1.01 H new ATOM 0 HB2 SER A 70 4.312 7.748 -6.682 1.00 1.18 H new ATOM 0 HB3 SER A 70 5.252 7.438 -8.128 1.00 1.18 H new ATOM 0 HG SER A 70 3.384 8.751 -8.558 1.00 2.35 H new ATOM 1077 N LEU A 71 5.889 4.202 -6.951 1.00 1.01 N ATOM 1078 CA LEU A 71 6.969 3.613 -6.194 1.00 1.03 C ATOM 1079 C LEU A 71 8.147 4.592 -6.231 1.00 1.29 C ATOM 1080 O LEU A 71 9.101 4.420 -6.983 1.00 1.88 O ATOM 1081 CB LEU A 71 7.249 2.228 -6.797 1.00 1.39 C ATOM 1082 CG LEU A 71 8.450 1.512 -6.178 1.00 1.79 C ATOM 1083 CD1 LEU A 71 8.352 1.388 -4.653 1.00 3.35 C ATOM 1084 CD2 LEU A 71 8.603 0.122 -6.804 1.00 2.74 C ATOM 0 H LEU A 71 5.770 3.787 -7.875 1.00 1.01 H new ATOM 0 HA LEU A 71 6.741 3.450 -5.141 1.00 1.03 H new ATOM 0 HB2 LEU A 71 6.364 1.604 -6.674 1.00 1.39 H new ATOM 0 HB3 LEU A 71 7.416 2.337 -7.869 1.00 1.39 H new ATOM 0 HG LEU A 71 9.328 2.121 -6.390 1.00 1.79 H new ATOM 0 HD11 LEU A 71 9.233 0.871 -4.273 1.00 3.35 H new ATOM 0 HD12 LEU A 71 8.295 2.382 -4.210 1.00 3.35 H new ATOM 0 HD13 LEU A 71 7.458 0.822 -4.391 1.00 3.35 H new ATOM 0 HD21 LEU A 71 9.460 -0.385 -6.360 1.00 2.74 H new ATOM 0 HD22 LEU A 71 7.701 -0.461 -6.620 1.00 2.74 H new ATOM 0 HD23 LEU A 71 8.757 0.222 -7.878 1.00 2.74 H new ATOM 1096 N VAL A 72 8.041 5.665 -5.445 1.00 1.95 N ATOM 1097 CA VAL A 72 9.072 6.690 -5.343 1.00 2.29 C ATOM 1098 C VAL A 72 10.246 6.130 -4.532 1.00 1.57 C ATOM 1099 O VAL A 72 11.344 5.980 -5.060 1.00 1.92 O ATOM 1100 CB VAL A 72 8.475 7.980 -4.744 1.00 3.36 C ATOM 1101 CG1 VAL A 72 9.543 9.063 -4.543 1.00 4.27 C ATOM 1102 CG2 VAL A 72 7.398 8.554 -5.674 1.00 4.62 C ATOM 0 H VAL A 72 7.227 5.845 -4.857 1.00 1.95 H new ATOM 0 HA VAL A 72 9.454 6.960 -6.328 1.00 2.29 H new ATOM 0 HB VAL A 72 8.049 7.708 -3.779 1.00 3.36 H new ATOM 0 HG11 VAL A 72 9.081 9.955 -4.119 1.00 4.27 H new ATOM 0 HG12 VAL A 72 10.311 8.695 -3.863 1.00 4.27 H new ATOM 0 HG13 VAL A 72 9.996 9.310 -5.503 1.00 4.27 H new ATOM 0 HG21 VAL A 72 6.987 9.464 -5.237 1.00 4.62 H new ATOM 0 HG22 VAL A 72 7.840 8.785 -6.643 1.00 4.62 H new ATOM 0 HG23 VAL A 72 6.601 7.822 -5.804 1.00 4.62 H new ATOM 1112 N LYS A 73 9.991 5.800 -3.258 1.00 1.67 N ATOM 1113 CA LYS A 73 10.997 5.338 -2.303 1.00 2.12 C ATOM 1114 C LYS A 73 12.085 6.402 -2.052 1.00 2.50 C ATOM 1115 O LYS A 73 12.128 7.436 -2.712 1.00 3.47 O ATOM 1116 CB LYS A 73 11.566 3.964 -2.731 1.00 2.68 C ATOM 1117 CG LYS A 73 11.073 2.801 -1.854 1.00 4.02 C ATOM 1118 CD LYS A 73 11.771 2.831 -0.487 1.00 5.11 C ATOM 1119 CE LYS A 73 11.321 1.710 0.460 1.00 6.72 C ATOM 1120 NZ LYS A 73 11.922 1.891 1.796 1.00 7.70 N ATOM 0 H LYS A 73 9.054 5.850 -2.857 1.00 1.67 H new ATOM 0 HA LYS A 73 10.513 5.190 -1.338 1.00 2.12 H new ATOM 0 HB2 LYS A 73 11.289 3.771 -3.767 1.00 2.68 H new ATOM 0 HB3 LYS A 73 12.655 4.002 -2.694 1.00 2.68 H new ATOM 0 HG2 LYS A 73 9.993 2.870 -1.720 1.00 4.02 H new ATOM 0 HG3 LYS A 73 11.273 1.852 -2.351 1.00 4.02 H new ATOM 0 HD2 LYS A 73 12.848 2.757 -0.637 1.00 5.11 H new ATOM 0 HD3 LYS A 73 11.580 3.794 -0.013 1.00 5.11 H new ATOM 0 HE2 LYS A 73 10.234 1.708 0.541 1.00 6.72 H new ATOM 0 HE3 LYS A 73 11.612 0.742 0.052 1.00 6.72 H new ATOM 0 HZ1 LYS A 73 11.291 1.488 2.518 1.00 7.70 H new ATOM 0 HZ2 LYS A 73 12.842 1.407 1.831 1.00 7.70 H new ATOM 0 HZ3 LYS A 73 12.057 2.905 1.981 1.00 7.70 H new ATOM 1134 N ILE A 74 12.935 6.171 -1.045 1.00 3.04 N ATOM 1135 CA ILE A 74 14.102 6.996 -0.745 1.00 3.87 C ATOM 1136 C ILE A 74 15.239 6.010 -0.474 1.00 4.65 C ATOM 1137 O ILE A 74 16.115 5.813 -1.312 1.00 5.21 O ATOM 1138 CB ILE A 74 13.834 7.941 0.453 1.00 5.27 C ATOM 1139 CG1 ILE A 74 12.653 8.902 0.218 1.00 6.29 C ATOM 1140 CG2 ILE A 74 15.081 8.783 0.750 1.00 6.13 C ATOM 1141 CD1 ILE A 74 11.347 8.359 0.805 1.00 7.31 C ATOM 0 H ILE A 74 12.824 5.386 -0.403 1.00 3.04 H new ATOM 0 HA ILE A 74 14.355 7.661 -1.571 1.00 3.87 H new ATOM 0 HB ILE A 74 13.582 7.295 1.294 1.00 5.27 H new ATOM 0 HG12 ILE A 74 12.878 9.869 0.667 1.00 6.29 H new ATOM 0 HG13 ILE A 74 12.528 9.068 -0.852 1.00 6.29 H new ATOM 0 HG21 ILE A 74 14.881 9.444 1.594 1.00 6.13 H new ATOM 0 HG22 ILE A 74 15.915 8.125 0.994 1.00 6.13 H new ATOM 0 HG23 ILE A 74 15.334 9.380 -0.126 1.00 6.13 H new ATOM 0 HD11 ILE A 74 10.541 9.068 0.617 1.00 7.31 H new ATOM 0 HD12 ILE A 74 11.107 7.404 0.337 1.00 7.31 H new ATOM 0 HD13 ILE A 74 11.462 8.218 1.880 1.00 7.31 H new ATOM 1153 N GLU A 75 15.135 5.335 0.668 1.00 5.67 N ATOM 1154 CA GLU A 75 15.678 4.028 0.959 1.00 7.28 C ATOM 1155 C GLU A 75 14.461 3.278 1.508 1.00 8.23 C ATOM 1156 O GLU A 75 13.440 3.965 1.772 1.00 8.66 O ATOM 1157 CB GLU A 75 16.797 4.123 2.002 1.00 8.46 C ATOM 1158 CG GLU A 75 17.995 4.931 1.488 1.00 8.50 C ATOM 1159 CD GLU A 75 19.120 4.951 2.514 1.00 9.95 C ATOM 1160 OE1 GLU A 75 19.016 5.773 3.449 1.00 10.42 O ATOM 1161 OE2 GLU A 75 20.053 4.134 2.352 1.00 10.90 O ATOM 1162 OXT GLU A 75 14.481 2.031 1.597 1.00 8.98 O ATOM 0 H GLU A 75 14.631 5.723 1.466 1.00 5.67 H new ATOM 0 HA GLU A 75 16.131 3.538 0.097 1.00 7.28 H new ATOM 0 HB2 GLU A 75 16.409 4.587 2.909 1.00 8.46 H new ATOM 0 HB3 GLU A 75 17.126 3.120 2.273 1.00 8.46 H new ATOM 0 HG2 GLU A 75 18.356 4.499 0.555 1.00 8.50 H new ATOM 0 HG3 GLU A 75 17.682 5.951 1.266 1.00 8.50 H new TER 1169 GLU A 75