USER MOD reduce.3.24.130724 H: found=0, std=0, add=548, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 545 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 29 HIS : no HE2:sc= -0.146 K(o=0.61,f=-2.3) USER MOD Set 1.2: A 61 THR OG1 : rot -176:sc= 0.754 USER MOD Set 2.1: A 24 SER OG : rot 70:sc= 0.923 USER MOD Set 2.2: A 28 LYS NZ :NH3+ 168:sc= 2.33 (180deg=0.987) USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= 0.113 USER MOD Set 3.2: A 17 SER OG : rot -113:sc= 0.617 USER MOD Single : A 13 MET CE :methyl 170:sc= -5.31! (180deg=-6.06!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 94:sc= 0.261 USER MOD Single : A 20 HIS : no HD1:sc= -0.544 X(o=-0.54,f=-0.68) USER MOD Single : A 21 LYS NZ :NH3+ 148:sc= 0.327 (180deg=-1.81!) USER MOD Single : A 25 SER OG : rot 100:sc= -0.0148 USER MOD Single : A 27 THR OG1 : rot 83:sc= 0.628 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.341 USER MOD Single : A 36 SER OG : rot 86:sc= 0.0924 USER MOD Single : A 41 THR OG1 : rot 25:sc= 0.528 USER MOD Single : A 42 ASN : amide:sc= 1.1 K(o=1.1,f=0.048) USER MOD Single : A 43 LYS NZ :NH3+ 178:sc= 1.12 (180deg=0.994) USER MOD Single : A 45 HIS : no HE2:sc= -1.36 K(o=-1.4,f=-4.5!) USER MOD Single : A 47 LYS NZ :NH3+ -161:sc= 0.798 (180deg=0.637) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.226 F(o=-0.94,f=-0.23) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -0:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 4.476 4.501 -12.211 1.00 1.14 N ATOM 40 CA GLY A 4 5.181 3.500 -11.424 1.00 1.05 C ATOM 41 C GLY A 4 4.238 2.551 -10.680 1.00 0.98 C ATOM 42 O GLY A 4 3.029 2.775 -10.578 1.00 1.49 O ATOM 0 HA2 GLY A 4 5.828 2.919 -12.081 1.00 1.05 H new ATOM 0 HA3 GLY A 4 5.826 4.001 -10.703 1.00 1.05 H new ATOM 46 N VAL A 5 4.782 1.439 -10.182 1.00 1.00 N ATOM 47 CA VAL A 5 4.004 0.401 -9.531 1.00 0.99 C ATOM 48 C VAL A 5 4.837 -0.221 -8.419 1.00 1.01 C ATOM 49 O VAL A 5 6.060 -0.312 -8.532 1.00 1.38 O ATOM 50 CB VAL A 5 3.496 -0.619 -10.566 1.00 1.04 C ATOM 51 CG1 VAL A 5 4.638 -1.358 -11.278 1.00 2.15 C ATOM 52 CG2 VAL A 5 2.533 -1.632 -9.931 1.00 1.80 C ATOM 0 H VAL A 5 5.781 1.239 -10.223 1.00 1.00 H new ATOM 0 HA VAL A 5 3.112 0.823 -9.069 1.00 0.99 H new ATOM 0 HB VAL A 5 2.957 -0.041 -11.317 1.00 1.04 H new ATOM 0 HG11 VAL A 5 4.222 -2.064 -11.996 1.00 2.15 H new ATOM 0 HG12 VAL A 5 5.268 -0.638 -11.800 1.00 2.15 H new ATOM 0 HG13 VAL A 5 5.236 -1.897 -10.543 1.00 2.15 H new ATOM 0 HG21 VAL A 5 2.194 -2.337 -10.690 1.00 1.80 H new ATOM 0 HG22 VAL A 5 3.046 -2.173 -9.136 1.00 1.80 H new ATOM 0 HG23 VAL A 5 1.674 -1.106 -9.515 1.00 1.80 H new ATOM 62 N LEU A 6 4.165 -0.604 -7.338 1.00 0.81 N ATOM 63 CA LEU A 6 4.725 -1.243 -6.172 1.00 0.85 C ATOM 64 C LEU A 6 3.628 -2.165 -5.651 1.00 0.72 C ATOM 65 O LEU A 6 2.526 -1.710 -5.352 1.00 0.70 O ATOM 66 CB LEU A 6 5.110 -0.153 -5.164 1.00 0.97 C ATOM 67 CG LEU A 6 5.817 -0.667 -3.905 1.00 1.28 C ATOM 68 CD1 LEU A 6 7.223 -1.188 -4.219 1.00 1.94 C ATOM 69 CD2 LEU A 6 5.912 0.485 -2.895 1.00 2.07 C ATOM 0 H LEU A 6 3.158 -0.465 -7.257 1.00 0.81 H new ATOM 0 HA LEU A 6 5.627 -1.821 -6.373 1.00 0.85 H new ATOM 0 HB2 LEU A 6 5.759 0.569 -5.660 1.00 0.97 H new ATOM 0 HB3 LEU A 6 4.208 0.382 -4.865 1.00 0.97 H new ATOM 0 HG LEU A 6 5.240 -1.496 -3.495 1.00 1.28 H new ATOM 0 HD11 LEU A 6 7.692 -1.544 -3.302 1.00 1.94 H new ATOM 0 HD12 LEU A 6 7.156 -2.008 -4.934 1.00 1.94 H new ATOM 0 HD13 LEU A 6 7.822 -0.383 -4.645 1.00 1.94 H new ATOM 0 HD21 LEU A 6 6.413 0.137 -1.992 1.00 2.07 H new ATOM 0 HD22 LEU A 6 6.481 1.306 -3.332 1.00 2.07 H new ATOM 0 HD23 LEU A 6 4.910 0.832 -2.643 1.00 2.07 H new ATOM 81 N GLU A 7 3.911 -3.464 -5.595 1.00 0.89 N ATOM 82 CA GLU A 7 2.945 -4.472 -5.209 1.00 0.70 C ATOM 83 C GLU A 7 3.459 -5.096 -3.920 1.00 0.66 C ATOM 84 O GLU A 7 4.524 -5.717 -3.908 1.00 0.85 O ATOM 85 CB GLU A 7 2.801 -5.478 -6.353 1.00 0.90 C ATOM 86 CG GLU A 7 1.359 -5.991 -6.436 1.00 0.96 C ATOM 87 CD GLU A 7 0.420 -5.111 -7.234 1.00 1.09 C ATOM 88 OE1 GLU A 7 0.785 -3.958 -7.530 1.00 2.49 O ATOM 89 OE2 GLU A 7 -0.663 -5.657 -7.560 1.00 1.60 O ATOM 0 H GLU A 7 4.830 -3.844 -5.820 1.00 0.89 H new ATOM 0 HA GLU A 7 1.950 -4.066 -5.027 1.00 0.70 H new ATOM 0 HB2 GLU A 7 3.081 -5.008 -7.296 1.00 0.90 H new ATOM 0 HB3 GLU A 7 3.483 -6.314 -6.198 1.00 0.90 H new ATOM 0 HG2 GLU A 7 1.367 -6.987 -6.879 1.00 0.96 H new ATOM 0 HG3 GLU A 7 0.966 -6.095 -5.425 1.00 0.96 H new ATOM 96 N LEU A 8 2.741 -4.874 -2.821 1.00 0.55 N ATOM 97 CA LEU A 8 3.145 -5.336 -1.506 1.00 0.59 C ATOM 98 C LEU A 8 2.178 -6.430 -1.092 1.00 0.49 C ATOM 99 O LEU A 8 0.977 -6.187 -1.118 1.00 0.51 O ATOM 100 CB LEU A 8 3.063 -4.199 -0.472 1.00 0.93 C ATOM 101 CG LEU A 8 3.833 -2.904 -0.772 1.00 1.07 C ATOM 102 CD1 LEU A 8 5.251 -3.195 -1.257 1.00 3.43 C ATOM 103 CD2 LEU A 8 3.101 -1.968 -1.741 1.00 2.35 C ATOM 0 H LEU A 8 1.857 -4.364 -2.824 1.00 0.55 H new ATOM 0 HA LEU A 8 4.174 -5.693 -1.547 1.00 0.59 H new ATOM 0 HB2 LEU A 8 2.012 -3.941 -0.340 1.00 0.93 H new ATOM 0 HB3 LEU A 8 3.419 -4.587 0.482 1.00 0.93 H new ATOM 0 HG LEU A 8 3.896 -2.372 0.177 1.00 1.07 H new ATOM 0 HD11 LEU A 8 5.766 -2.256 -1.460 1.00 3.43 H new ATOM 0 HD12 LEU A 8 5.792 -3.747 -0.489 1.00 3.43 H new ATOM 0 HD13 LEU A 8 5.209 -3.790 -2.169 1.00 3.43 H new ATOM 0 HD21 LEU A 8 3.702 -1.074 -1.907 1.00 2.35 H new ATOM 0 HD22 LEU A 8 2.941 -2.480 -2.690 1.00 2.35 H new ATOM 0 HD23 LEU A 8 2.139 -1.684 -1.315 1.00 2.35 H new ATOM 115 N VAL A 9 2.659 -7.574 -0.611 1.00 0.49 N ATOM 116 CA VAL A 9 1.837 -8.387 0.273 1.00 0.48 C ATOM 117 C VAL A 9 1.875 -7.669 1.621 1.00 0.49 C ATOM 118 O VAL A 9 2.950 -7.328 2.112 1.00 0.65 O ATOM 119 CB VAL A 9 2.364 -9.830 0.341 1.00 0.56 C ATOM 120 CG1 VAL A 9 1.825 -10.588 1.564 1.00 1.77 C ATOM 121 CG2 VAL A 9 1.916 -10.577 -0.920 1.00 1.57 C ATOM 0 H VAL A 9 3.586 -7.949 -0.812 1.00 0.49 H new ATOM 0 HA VAL A 9 0.810 -8.486 -0.079 1.00 0.48 H new ATOM 0 HB VAL A 9 3.450 -9.783 0.419 1.00 0.56 H new ATOM 0 HG11 VAL A 9 2.225 -11.602 1.569 1.00 1.77 H new ATOM 0 HG12 VAL A 9 2.131 -10.073 2.475 1.00 1.77 H new ATOM 0 HG13 VAL A 9 0.737 -10.627 1.517 1.00 1.77 H new ATOM 0 HG21 VAL A 9 2.283 -11.603 -0.885 1.00 1.57 H new ATOM 0 HG22 VAL A 9 0.827 -10.583 -0.972 1.00 1.57 H new ATOM 0 HG23 VAL A 9 2.319 -10.077 -1.801 1.00 1.57 H new ATOM 131 N VAL A 10 0.696 -7.377 2.171 1.00 0.49 N ATOM 132 CA VAL A 10 0.512 -6.661 3.421 1.00 0.56 C ATOM 133 C VAL A 10 -0.230 -7.611 4.354 1.00 0.60 C ATOM 134 O VAL A 10 -1.401 -7.936 4.141 1.00 1.16 O ATOM 135 CB VAL A 10 -0.226 -5.337 3.174 1.00 0.85 C ATOM 136 CG1 VAL A 10 -0.507 -4.610 4.492 1.00 1.73 C ATOM 137 CG2 VAL A 10 0.611 -4.425 2.273 1.00 2.15 C ATOM 0 H VAL A 10 -0.187 -7.646 1.737 1.00 0.49 H new ATOM 0 HA VAL A 10 1.458 -6.375 3.882 1.00 0.56 H new ATOM 0 HB VAL A 10 -1.173 -5.571 2.688 1.00 0.85 H new ATOM 0 HG11 VAL A 10 -1.030 -3.676 4.288 1.00 1.73 H new ATOM 0 HG12 VAL A 10 -1.126 -5.240 5.131 1.00 1.73 H new ATOM 0 HG13 VAL A 10 0.435 -4.395 4.997 1.00 1.73 H new ATOM 0 HG21 VAL A 10 0.077 -3.490 2.105 1.00 2.15 H new ATOM 0 HG22 VAL A 10 1.567 -4.216 2.754 1.00 2.15 H new ATOM 0 HG23 VAL A 10 0.786 -4.919 1.317 1.00 2.15 H new ATOM 147 N ARG A 11 0.483 -8.108 5.362 1.00 0.49 N ATOM 148 CA ARG A 11 0.018 -9.184 6.208 1.00 0.58 C ATOM 149 C ARG A 11 -0.947 -8.615 7.249 1.00 0.69 C ATOM 150 O ARG A 11 -0.521 -8.054 8.258 1.00 0.95 O ATOM 151 CB ARG A 11 1.223 -9.881 6.858 1.00 0.80 C ATOM 152 CG ARG A 11 2.276 -10.335 5.832 1.00 1.24 C ATOM 153 CD ARG A 11 3.437 -11.034 6.551 1.00 1.53 C ATOM 154 NE ARG A 11 4.663 -11.043 5.732 1.00 2.85 N ATOM 155 CZ ARG A 11 5.894 -11.312 6.203 1.00 3.70 C ATOM 156 NH1 ARG A 11 6.076 -11.707 7.461 1.00 3.80 N ATOM 157 NH2 ARG A 11 6.959 -11.152 5.416 1.00 5.00 N ATOM 0 H ARG A 11 1.411 -7.765 5.610 1.00 0.49 H new ATOM 0 HA ARG A 11 -0.518 -9.932 5.623 1.00 0.58 H new ATOM 0 HB2 ARG A 11 1.688 -9.201 7.572 1.00 0.80 H new ATOM 0 HB3 ARG A 11 0.875 -10.747 7.422 1.00 0.80 H new ATOM 0 HG2 ARG A 11 1.823 -11.013 5.109 1.00 1.24 H new ATOM 0 HG3 ARG A 11 2.647 -9.475 5.274 1.00 1.24 H new ATOM 0 HD2 ARG A 11 3.635 -10.529 7.497 1.00 1.53 H new ATOM 0 HD3 ARG A 11 3.152 -12.059 6.790 1.00 1.53 H new ATOM 0 HE ARG A 11 4.571 -10.830 4.739 1.00 2.85 H new ATOM 0 HH11 ARG A 11 5.275 -11.810 8.084 1.00 3.80 H new ATOM 0 HH12 ARG A 11 7.016 -11.907 7.802 1.00 3.80 H new ATOM 0 HH21 ARG A 11 6.840 -10.826 4.457 1.00 5.00 H new ATOM 0 HH22 ARG A 11 7.892 -11.356 5.773 1.00 5.00 H new ATOM 171 N GLY A 12 -2.247 -8.747 6.990 1.00 1.32 N ATOM 172 CA GLY A 12 -3.306 -8.376 7.909 1.00 1.72 C ATOM 173 C GLY A 12 -4.527 -8.035 7.074 1.00 2.09 C ATOM 174 O GLY A 12 -5.138 -8.933 6.500 1.00 3.54 O ATOM 0 H GLY A 12 -2.595 -9.126 6.109 1.00 1.32 H new ATOM 0 HA2 GLY A 12 -3.525 -9.195 8.594 1.00 1.72 H new ATOM 0 HA3 GLY A 12 -3.006 -7.523 8.518 1.00 1.72 H new ATOM 178 N MET A 13 -4.838 -6.743 6.949 1.00 1.40 N ATOM 179 CA MET A 13 -5.913 -6.250 6.096 1.00 1.63 C ATOM 180 C MET A 13 -7.269 -6.868 6.461 1.00 1.84 C ATOM 181 O MET A 13 -8.101 -7.116 5.590 1.00 3.29 O ATOM 182 CB MET A 13 -5.586 -6.490 4.618 1.00 1.71 C ATOM 183 CG MET A 13 -4.233 -5.915 4.190 1.00 1.32 C ATOM 184 SD MET A 13 -3.713 -6.405 2.532 1.00 2.23 S ATOM 185 CE MET A 13 -5.214 -6.053 1.613 1.00 1.59 C ATOM 0 H MET A 13 -4.342 -6.003 7.445 1.00 1.40 H new ATOM 0 HA MET A 13 -5.993 -5.176 6.265 1.00 1.63 H new ATOM 0 HB2 MET A 13 -5.595 -7.562 4.422 1.00 1.71 H new ATOM 0 HB3 MET A 13 -6.370 -6.047 4.004 1.00 1.71 H new ATOM 0 HG2 MET A 13 -4.282 -4.827 4.237 1.00 1.32 H new ATOM 0 HG3 MET A 13 -3.474 -6.231 4.905 1.00 1.32 H new ATOM 0 HE1 MET A 13 -5.013 -6.130 0.544 1.00 1.59 H new ATOM 0 HE2 MET A 13 -5.987 -6.770 1.890 1.00 1.59 H new ATOM 0 HE3 MET A 13 -5.555 -5.044 1.846 1.00 1.59 H new ATOM 195 N THR A 14 -7.507 -7.117 7.750 1.00 0.84 N ATOM 196 CA THR A 14 -8.709 -7.816 8.173 1.00 1.12 C ATOM 197 C THR A 14 -9.923 -6.883 8.072 1.00 1.43 C ATOM 198 O THR A 14 -9.946 -5.821 8.697 1.00 3.08 O ATOM 199 CB THR A 14 -8.509 -8.464 9.555 1.00 1.24 C ATOM 200 OG1 THR A 14 -9.646 -9.229 9.900 1.00 1.95 O ATOM 201 CG2 THR A 14 -8.218 -7.484 10.695 1.00 1.29 C ATOM 0 H THR A 14 -6.884 -6.845 8.510 1.00 0.84 H new ATOM 0 HA THR A 14 -8.915 -8.648 7.500 1.00 1.12 H new ATOM 0 HB THR A 14 -7.620 -9.085 9.446 1.00 1.24 H new ATOM 0 HG1 THR A 14 -9.510 -9.639 10.780 1.00 1.95 H new ATOM 0 HG21 THR A 14 -8.093 -8.036 11.626 1.00 1.29 H new ATOM 0 HG22 THR A 14 -7.305 -6.931 10.475 1.00 1.29 H new ATOM 0 HG23 THR A 14 -9.049 -6.786 10.796 1.00 1.29 H new ATOM 209 N CYS A 15 -10.920 -7.290 7.275 1.00 0.85 N ATOM 210 CA CYS A 15 -12.248 -6.686 7.192 1.00 0.87 C ATOM 211 C CYS A 15 -12.237 -5.279 6.571 1.00 0.79 C ATOM 212 O CYS A 15 -11.246 -4.547 6.667 1.00 1.02 O ATOM 213 CB CYS A 15 -12.937 -6.764 8.569 1.00 1.16 C ATOM 214 SG CYS A 15 -14.547 -5.942 8.556 1.00 2.32 S ATOM 0 H CYS A 15 -10.814 -8.085 6.644 1.00 0.85 H new ATOM 0 HA CYS A 15 -12.850 -7.265 6.491 1.00 0.87 H new ATOM 0 HB2 CYS A 15 -13.063 -7.808 8.854 1.00 1.16 H new ATOM 0 HB3 CYS A 15 -12.299 -6.303 9.322 1.00 1.16 H new ATOM 0 HG CYS A 15 -15.091 -6.034 9.733 1.00 2.32 H new ATOM 220 N ALA A 16 -13.355 -4.886 5.944 1.00 0.79 N ATOM 221 CA ALA A 16 -13.612 -3.557 5.390 1.00 0.82 C ATOM 222 C ALA A 16 -13.547 -2.493 6.491 1.00 1.43 C ATOM 223 O ALA A 16 -14.567 -1.995 6.955 1.00 3.39 O ATOM 224 CB ALA A 16 -14.976 -3.545 4.693 1.00 0.85 C ATOM 0 H ALA A 16 -14.141 -5.521 5.805 1.00 0.79 H new ATOM 0 HA ALA A 16 -12.843 -3.321 4.655 1.00 0.82 H new ATOM 0 HB1 ALA A 16 -15.165 -2.554 4.281 1.00 0.85 H new ATOM 0 HB2 ALA A 16 -14.980 -4.279 3.888 1.00 0.85 H new ATOM 0 HB3 ALA A 16 -15.755 -3.793 5.414 1.00 0.85 H new ATOM 230 N SER A 17 -12.330 -2.204 6.948 1.00 0.53 N ATOM 231 CA SER A 17 -12.057 -1.553 8.218 1.00 0.54 C ATOM 232 C SER A 17 -10.547 -1.364 8.380 1.00 0.81 C ATOM 233 O SER A 17 -10.092 -0.276 8.734 1.00 1.60 O ATOM 234 CB SER A 17 -12.663 -2.372 9.360 1.00 0.96 C ATOM 235 OG SER A 17 -12.233 -3.719 9.337 1.00 1.10 O ATOM 0 H SER A 17 -11.483 -2.425 6.424 1.00 0.53 H new ATOM 0 HA SER A 17 -12.519 -0.566 8.243 1.00 0.54 H new ATOM 0 HB2 SER A 17 -12.389 -1.921 10.314 1.00 0.96 H new ATOM 0 HB3 SER A 17 -13.750 -2.338 9.292 1.00 0.96 H new ATOM 0 HG SER A 17 -12.993 -4.302 9.129 1.00 1.10 H new ATOM 241 N CYS A 18 -9.758 -2.411 8.109 1.00 0.50 N ATOM 242 CA CYS A 18 -8.343 -2.247 7.792 1.00 0.48 C ATOM 243 C CYS A 18 -8.215 -1.667 6.389 1.00 0.66 C ATOM 244 O CYS A 18 -7.523 -0.680 6.164 1.00 0.94 O ATOM 245 CB CYS A 18 -7.600 -3.581 7.865 1.00 0.70 C ATOM 246 SG CYS A 18 -7.442 -4.142 9.574 1.00 1.10 S ATOM 0 H CYS A 18 -10.080 -3.379 8.104 1.00 0.50 H new ATOM 0 HA CYS A 18 -7.897 -1.573 8.524 1.00 0.48 H new ATOM 0 HB2 CYS A 18 -8.133 -4.331 7.280 1.00 0.70 H new ATOM 0 HB3 CYS A 18 -6.610 -3.475 7.421 1.00 0.70 H new ATOM 0 HG CYS A 18 -8.427 -4.940 9.862 1.00 1.10 H new ATOM 252 N VAL A 19 -8.903 -2.313 5.447 1.00 0.61 N ATOM 253 CA VAL A 19 -8.887 -2.033 4.017 1.00 0.71 C ATOM 254 C VAL A 19 -8.935 -0.522 3.736 1.00 0.71 C ATOM 255 O VAL A 19 -7.934 0.096 3.373 1.00 0.80 O ATOM 256 CB VAL A 19 -10.072 -2.805 3.407 1.00 0.80 C ATOM 257 CG1 VAL A 19 -10.413 -2.428 1.962 1.00 0.78 C ATOM 258 CG2 VAL A 19 -9.828 -4.320 3.467 1.00 0.96 C ATOM 0 H VAL A 19 -9.521 -3.090 5.679 1.00 0.61 H new ATOM 0 HA VAL A 19 -7.957 -2.365 3.556 1.00 0.71 H new ATOM 0 HB VAL A 19 -10.925 -2.516 4.021 1.00 0.80 H new ATOM 0 HG11 VAL A 19 -11.259 -3.024 1.621 1.00 0.78 H new ATOM 0 HG12 VAL A 19 -10.671 -1.370 1.913 1.00 0.78 H new ATOM 0 HG13 VAL A 19 -9.552 -2.621 1.323 1.00 0.78 H new ATOM 0 HG21 VAL A 19 -10.679 -4.843 3.030 1.00 0.96 H new ATOM 0 HG22 VAL A 19 -8.925 -4.566 2.908 1.00 0.96 H new ATOM 0 HG23 VAL A 19 -9.707 -4.628 4.505 1.00 0.96 H new ATOM 268 N HIS A 20 -10.105 0.084 3.945 1.00 0.67 N ATOM 269 CA HIS A 20 -10.330 1.481 3.603 1.00 0.76 C ATOM 270 C HIS A 20 -9.432 2.420 4.415 1.00 0.73 C ATOM 271 O HIS A 20 -9.138 3.531 3.981 1.00 0.78 O ATOM 272 CB HIS A 20 -11.818 1.823 3.753 1.00 0.87 C ATOM 273 CG HIS A 20 -12.303 2.035 5.168 1.00 0.82 C ATOM 274 ND1 HIS A 20 -13.173 3.020 5.575 1.00 1.29 N ATOM 275 CD2 HIS A 20 -11.947 1.319 6.280 1.00 0.83 C ATOM 276 CE1 HIS A 20 -13.323 2.903 6.904 1.00 1.29 C ATOM 277 NE2 HIS A 20 -12.583 1.891 7.384 1.00 1.09 N ATOM 0 H HIS A 20 -10.916 -0.380 4.354 1.00 0.67 H new ATOM 0 HA HIS A 20 -10.053 1.631 2.560 1.00 0.76 H new ATOM 0 HB2 HIS A 20 -12.024 2.726 3.179 1.00 0.87 H new ATOM 0 HB3 HIS A 20 -12.403 1.020 3.305 1.00 0.87 H new ATOM 0 HD2 HIS A 20 -11.290 0.462 6.300 1.00 0.83 H new ATOM 0 HE1 HIS A 20 -13.955 3.538 7.507 1.00 1.29 H new ATOM 0 HE2 HIS A 20 -12.502 1.599 8.358 1.00 1.09 H new ATOM 285 N LYS A 21 -9.007 1.982 5.602 1.00 0.69 N ATOM 286 CA LYS A 21 -8.119 2.727 6.475 1.00 0.66 C ATOM 287 C LYS A 21 -6.747 2.826 5.817 1.00 0.57 C ATOM 288 O LYS A 21 -6.217 3.929 5.711 1.00 0.53 O ATOM 289 CB LYS A 21 -8.129 2.058 7.856 1.00 0.88 C ATOM 290 CG LYS A 21 -7.011 2.454 8.831 1.00 0.62 C ATOM 291 CD LYS A 21 -6.996 1.551 10.079 1.00 1.90 C ATOM 292 CE LYS A 21 -8.109 1.787 11.118 1.00 2.94 C ATOM 293 NZ LYS A 21 -9.472 1.511 10.615 1.00 4.48 N ATOM 0 H LYS A 21 -9.281 1.077 5.985 1.00 0.69 H new ATOM 0 HA LYS A 21 -8.446 3.755 6.630 1.00 0.66 H new ATOM 0 HB2 LYS A 21 -9.086 2.276 8.331 1.00 0.88 H new ATOM 0 HB3 LYS A 21 -8.084 0.979 7.710 1.00 0.88 H new ATOM 0 HG2 LYS A 21 -6.048 2.391 8.325 1.00 0.62 H new ATOM 0 HG3 LYS A 21 -7.144 3.492 9.135 1.00 0.62 H new ATOM 0 HD2 LYS A 21 -7.053 0.514 9.749 1.00 1.90 H new ATOM 0 HD3 LYS A 21 -6.034 1.675 10.577 1.00 1.90 H new ATOM 0 HE2 LYS A 21 -7.919 1.157 11.987 1.00 2.94 H new ATOM 0 HE3 LYS A 21 -8.061 2.822 11.458 1.00 2.94 H new ATOM 0 HZ1 LYS A 21 -10.065 1.162 11.394 1.00 4.48 H new ATOM 0 HZ2 LYS A 21 -9.884 2.385 10.231 1.00 4.48 H new ATOM 0 HZ3 LYS A 21 -9.426 0.792 9.865 1.00 4.48 H new ATOM 307 N ILE A 22 -6.192 1.703 5.343 1.00 0.60 N ATOM 308 CA ILE A 22 -4.969 1.728 4.547 1.00 0.58 C ATOM 309 C ILE A 22 -5.176 2.694 3.386 1.00 0.57 C ATOM 310 O ILE A 22 -4.478 3.701 3.304 1.00 0.55 O ATOM 311 CB ILE A 22 -4.574 0.322 4.049 1.00 0.59 C ATOM 312 CG1 ILE A 22 -4.214 -0.591 5.231 1.00 0.61 C ATOM 313 CG2 ILE A 22 -3.387 0.425 3.077 1.00 0.62 C ATOM 314 CD1 ILE A 22 -4.148 -2.073 4.851 1.00 0.65 C ATOM 0 H ILE A 22 -6.573 0.770 5.499 1.00 0.60 H new ATOM 0 HA ILE A 22 -4.141 2.068 5.169 1.00 0.58 H new ATOM 0 HB ILE A 22 -5.426 -0.114 3.527 1.00 0.59 H new ATOM 0 HG12 ILE A 22 -3.251 -0.284 5.639 1.00 0.61 H new ATOM 0 HG13 ILE A 22 -4.952 -0.458 6.022 1.00 0.61 H new ATOM 0 HG21 ILE A 22 -3.114 -0.571 2.730 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -3.668 1.042 2.224 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -2.537 0.877 3.588 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -3.889 -2.663 5.730 1.00 0.65 H new ATOM 0 HD12 ILE A 22 -5.118 -2.395 4.471 1.00 0.65 H new ATOM 0 HD13 ILE A 22 -3.390 -2.218 4.081 1.00 0.65 H new ATOM 326 N GLU A 23 -6.137 2.401 2.508 1.00 0.60 N ATOM 327 CA GLU A 23 -6.318 3.149 1.272 1.00 0.56 C ATOM 328 C GLU A 23 -6.439 4.648 1.559 1.00 0.47 C ATOM 329 O GLU A 23 -5.619 5.438 1.091 1.00 0.49 O ATOM 330 CB GLU A 23 -7.507 2.577 0.492 1.00 0.69 C ATOM 331 CG GLU A 23 -7.195 1.129 0.085 1.00 1.15 C ATOM 332 CD GLU A 23 -8.343 0.433 -0.628 1.00 1.90 C ATOM 333 OE1 GLU A 23 -9.502 0.727 -0.268 1.00 2.39 O ATOM 334 OE2 GLU A 23 -8.023 -0.414 -1.494 1.00 3.08 O ATOM 0 H GLU A 23 -6.806 1.642 2.637 1.00 0.60 H new ATOM 0 HA GLU A 23 -5.439 3.038 0.637 1.00 0.56 H new ATOM 0 HB2 GLU A 23 -8.408 2.609 1.104 1.00 0.69 H new ATOM 0 HB3 GLU A 23 -7.701 3.182 -0.393 1.00 0.69 H new ATOM 0 HG2 GLU A 23 -6.320 1.124 -0.564 1.00 1.15 H new ATOM 0 HG3 GLU A 23 -6.934 0.559 0.976 1.00 1.15 H new ATOM 341 N SER A 24 -7.413 5.027 2.393 1.00 0.48 N ATOM 342 CA SER A 24 -7.586 6.402 2.835 1.00 0.51 C ATOM 343 C SER A 24 -6.263 6.966 3.342 1.00 0.48 C ATOM 344 O SER A 24 -5.889 8.065 2.931 1.00 0.65 O ATOM 345 CB SER A 24 -8.680 6.509 3.908 1.00 0.66 C ATOM 346 OG SER A 24 -8.870 7.858 4.326 1.00 1.09 O ATOM 0 H SER A 24 -8.102 4.381 2.778 1.00 0.48 H new ATOM 0 HA SER A 24 -7.908 6.997 1.980 1.00 0.51 H new ATOM 0 HB2 SER A 24 -9.617 6.113 3.515 1.00 0.66 H new ATOM 0 HB3 SER A 24 -8.410 5.895 4.767 1.00 0.66 H new ATOM 0 HG SER A 24 -9.285 8.370 3.601 1.00 1.09 H new ATOM 352 N SER A 25 -5.576 6.259 4.245 1.00 0.40 N ATOM 353 CA SER A 25 -4.313 6.720 4.801 1.00 0.39 C ATOM 354 C SER A 25 -3.312 7.016 3.695 1.00 0.41 C ATOM 355 O SER A 25 -2.728 8.095 3.681 1.00 0.59 O ATOM 356 CB SER A 25 -3.756 5.733 5.833 1.00 0.42 C ATOM 357 OG SER A 25 -2.664 6.315 6.520 1.00 0.83 O ATOM 0 H SER A 25 -5.883 5.356 4.606 1.00 0.40 H new ATOM 0 HA SER A 25 -4.500 7.653 5.332 1.00 0.39 H new ATOM 0 HB2 SER A 25 -4.536 5.456 6.542 1.00 0.42 H new ATOM 0 HB3 SER A 25 -3.437 4.817 5.337 1.00 0.42 H new ATOM 0 HG SER A 25 -2.966 6.649 7.390 1.00 0.83 H new ATOM 363 N LEU A 26 -3.095 6.098 2.758 1.00 0.35 N ATOM 364 CA LEU A 26 -2.064 6.372 1.775 1.00 0.39 C ATOM 365 C LEU A 26 -2.479 7.528 0.872 1.00 0.43 C ATOM 366 O LEU A 26 -1.662 8.388 0.562 1.00 0.49 O ATOM 367 CB LEU A 26 -1.646 5.156 0.966 1.00 0.43 C ATOM 368 CG LEU A 26 -1.521 3.858 1.763 1.00 0.79 C ATOM 369 CD1 LEU A 26 -0.921 2.819 0.833 1.00 1.78 C ATOM 370 CD2 LEU A 26 -0.640 3.996 3.006 1.00 1.57 C ATOM 0 H LEU A 26 -3.588 5.210 2.662 1.00 0.35 H new ATOM 0 HA LEU A 26 -1.176 6.662 2.336 1.00 0.39 H new ATOM 0 HB2 LEU A 26 -2.371 5.005 0.166 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -0.687 5.367 0.492 1.00 0.43 H new ATOM 0 HG LEU A 26 -2.511 3.574 2.121 1.00 0.79 H new ATOM 0 HD11 LEU A 26 -0.814 1.873 1.364 1.00 1.78 H new ATOM 0 HD12 LEU A 26 -1.575 2.680 -0.028 1.00 1.78 H new ATOM 0 HD13 LEU A 26 0.058 3.157 0.493 1.00 1.78 H new ATOM 0 HD21 LEU A 26 -0.593 3.040 3.527 1.00 1.57 H new ATOM 0 HD22 LEU A 26 0.364 4.297 2.708 1.00 1.57 H new ATOM 0 HD23 LEU A 26 -1.063 4.750 3.670 1.00 1.57 H new ATOM 382 N THR A 27 -3.759 7.612 0.503 1.00 0.49 N ATOM 383 CA THR A 27 -4.269 8.729 -0.284 1.00 0.68 C ATOM 384 C THR A 27 -4.084 10.087 0.425 1.00 0.88 C ATOM 385 O THR A 27 -4.269 11.133 -0.194 1.00 1.40 O ATOM 386 CB THR A 27 -5.728 8.433 -0.670 1.00 0.74 C ATOM 387 OG1 THR A 27 -5.791 7.150 -1.257 1.00 1.23 O ATOM 388 CG2 THR A 27 -6.313 9.431 -1.675 1.00 1.63 C ATOM 0 H THR A 27 -4.463 6.913 0.740 1.00 0.49 H new ATOM 0 HA THR A 27 -3.683 8.825 -1.198 1.00 0.68 H new ATOM 0 HB THR A 27 -6.312 8.505 0.247 1.00 0.74 H new ATOM 0 HG1 THR A 27 -5.837 6.470 -0.553 1.00 1.23 H new ATOM 0 HG21 THR A 27 -7.344 9.159 -1.900 1.00 1.63 H new ATOM 0 HG22 THR A 27 -6.287 10.434 -1.249 1.00 1.63 H new ATOM 0 HG23 THR A 27 -5.724 9.411 -2.592 1.00 1.63 H new ATOM 396 N LYS A 28 -3.698 10.110 1.709 1.00 0.96 N ATOM 397 CA LYS A 28 -3.267 11.343 2.355 1.00 1.04 C ATOM 398 C LYS A 28 -2.010 11.878 1.666 1.00 0.79 C ATOM 399 O LYS A 28 -1.885 13.083 1.452 1.00 0.81 O ATOM 400 CB LYS A 28 -3.008 11.124 3.853 1.00 1.20 C ATOM 401 CG LYS A 28 -4.185 10.469 4.589 1.00 1.69 C ATOM 402 CD LYS A 28 -5.340 11.430 4.911 1.00 2.68 C ATOM 403 CE LYS A 28 -6.621 10.654 5.275 1.00 4.01 C ATOM 404 NZ LYS A 28 -7.252 10.019 4.096 1.00 5.22 N ATOM 0 H LYS A 28 -3.678 9.288 2.313 1.00 0.96 H new ATOM 0 HA LYS A 28 -4.066 12.078 2.261 1.00 1.04 H new ATOM 0 HB2 LYS A 28 -2.122 10.500 3.973 1.00 1.20 H new ATOM 0 HB3 LYS A 28 -2.787 12.084 4.320 1.00 1.20 H new ATOM 0 HG2 LYS A 28 -4.568 9.649 3.981 1.00 1.69 H new ATOM 0 HG3 LYS A 28 -3.820 10.033 5.519 1.00 1.69 H new ATOM 0 HD2 LYS A 28 -5.057 12.080 5.739 1.00 2.68 H new ATOM 0 HD3 LYS A 28 -5.532 12.073 4.052 1.00 2.68 H new ATOM 0 HE2 LYS A 28 -6.381 9.887 6.012 1.00 4.01 H new ATOM 0 HE3 LYS A 28 -7.333 11.334 5.743 1.00 4.01 H new ATOM 0 HZ1 LYS A 28 -7.983 9.350 4.412 1.00 5.22 H new ATOM 0 HZ2 LYS A 28 -7.688 10.751 3.499 1.00 5.22 H new ATOM 0 HZ3 LYS A 28 -6.530 9.510 3.548 1.00 5.22 H new ATOM 418 N HIS A 29 -1.080 10.986 1.309 1.00 0.67 N ATOM 419 CA HIS A 29 0.060 11.361 0.492 1.00 0.59 C ATOM 420 C HIS A 29 -0.445 11.601 -0.933 1.00 1.08 C ATOM 421 O HIS A 29 -1.208 10.798 -1.462 1.00 2.66 O ATOM 422 CB HIS A 29 1.145 10.272 0.486 1.00 0.60 C ATOM 423 CG HIS A 29 1.255 9.408 1.719 1.00 0.55 C ATOM 424 ND1 HIS A 29 1.685 9.784 2.970 1.00 1.41 N ATOM 425 CD2 HIS A 29 0.999 8.065 1.765 1.00 0.83 C ATOM 426 CE1 HIS A 29 1.670 8.681 3.741 1.00 1.26 C ATOM 427 NE2 HIS A 29 1.273 7.602 3.052 1.00 0.69 N ATOM 0 H HIS A 29 -1.102 10.002 1.577 1.00 0.67 H new ATOM 0 HA HIS A 29 0.515 12.261 0.905 1.00 0.59 H new ATOM 0 HB2 HIS A 29 0.966 9.621 -0.369 1.00 0.60 H new ATOM 0 HB3 HIS A 29 2.109 10.755 0.323 1.00 0.60 H new ATOM 0 HD1 HIS A 29 1.963 10.722 3.259 1.00 1.41 H new ATOM 0 HD2 HIS A 29 0.644 7.463 0.942 1.00 0.83 H new ATOM 0 HE1 HIS A 29 1.944 8.667 4.786 1.00 1.26 H new ATOM 435 N ARG A 30 -0.003 12.681 -1.577 1.00 0.85 N ATOM 436 CA ARG A 30 -0.385 12.968 -2.958 1.00 0.89 C ATOM 437 C ARG A 30 0.539 12.241 -3.946 1.00 0.94 C ATOM 438 O ARG A 30 0.356 12.354 -5.155 1.00 1.52 O ATOM 439 CB ARG A 30 -0.377 14.490 -3.187 1.00 1.06 C ATOM 440 CG ARG A 30 -1.636 15.196 -2.655 1.00 1.93 C ATOM 441 CD ARG A 30 -1.912 14.948 -1.165 1.00 3.26 C ATOM 442 NE ARG A 30 -3.020 15.773 -0.659 1.00 4.39 N ATOM 443 CZ ARG A 30 -2.925 17.059 -0.282 1.00 4.94 C ATOM 444 NH1 ARG A 30 -1.764 17.708 -0.420 1.00 4.49 N ATOM 445 NH2 ARG A 30 -3.991 17.689 0.225 1.00 6.37 N ATOM 0 H ARG A 30 0.622 13.373 -1.162 1.00 0.85 H new ATOM 0 HA ARG A 30 -1.394 12.597 -3.136 1.00 0.89 H new ATOM 0 HB2 ARG A 30 0.502 14.918 -2.704 1.00 1.06 H new ATOM 0 HB3 ARG A 30 -0.282 14.689 -4.255 1.00 1.06 H new ATOM 0 HG2 ARG A 30 -1.536 16.269 -2.821 1.00 1.93 H new ATOM 0 HG3 ARG A 30 -2.498 14.863 -3.233 1.00 1.93 H new ATOM 0 HD2 ARG A 30 -2.146 13.895 -1.011 1.00 3.26 H new ATOM 0 HD3 ARG A 30 -1.011 15.161 -0.590 1.00 3.26 H new ATOM 0 HE ARG A 30 -3.937 15.332 -0.589 1.00 4.39 H new ATOM 0 HH11 ARG A 30 -0.954 17.227 -0.811 1.00 4.49 H new ATOM 0 HH12 ARG A 30 -1.689 18.684 -0.135 1.00 4.49 H new ATOM 0 HH21 ARG A 30 -4.877 17.193 0.326 1.00 6.37 H new ATOM 0 HH22 ARG A 30 -3.918 18.665 0.511 1.00 6.37 H new ATOM 459 N GLY A 31 1.528 11.494 -3.444 1.00 0.61 N ATOM 460 CA GLY A 31 2.509 10.806 -4.268 1.00 0.69 C ATOM 461 C GLY A 31 2.051 9.421 -4.724 1.00 0.60 C ATOM 462 O GLY A 31 2.656 8.832 -5.618 1.00 0.71 O ATOM 0 H GLY A 31 1.665 11.353 -2.443 1.00 0.61 H new ATOM 0 HA2 GLY A 31 2.728 11.415 -5.145 1.00 0.69 H new ATOM 0 HA3 GLY A 31 3.439 10.707 -3.708 1.00 0.69 H new ATOM 466 N ILE A 32 1.003 8.875 -4.100 1.00 0.68 N ATOM 467 CA ILE A 32 0.395 7.636 -4.554 1.00 0.59 C ATOM 468 C ILE A 32 -0.684 7.986 -5.577 1.00 0.59 C ATOM 469 O ILE A 32 -1.571 8.789 -5.298 1.00 0.78 O ATOM 470 CB ILE A 32 -0.097 6.786 -3.372 1.00 0.67 C ATOM 471 CG1 ILE A 32 -0.770 5.509 -3.896 1.00 2.05 C ATOM 472 CG2 ILE A 32 -1.018 7.537 -2.405 1.00 1.86 C ATOM 473 CD1 ILE A 32 -0.846 4.437 -2.813 1.00 2.91 C ATOM 0 H ILE A 32 0.561 9.280 -3.275 1.00 0.68 H new ATOM 0 HA ILE A 32 1.127 6.999 -5.050 1.00 0.59 H new ATOM 0 HB ILE A 32 0.784 6.527 -2.785 1.00 0.67 H new ATOM 0 HG12 ILE A 32 -1.774 5.744 -4.249 1.00 2.05 H new ATOM 0 HG13 ILE A 32 -0.212 5.126 -4.751 1.00 2.05 H new ATOM 0 HG21 ILE A 32 -1.322 6.869 -1.599 1.00 1.86 H new ATOM 0 HG22 ILE A 32 -0.487 8.392 -1.987 1.00 1.86 H new ATOM 0 HG23 ILE A 32 -1.901 7.885 -2.940 1.00 1.86 H new ATOM 0 HD11 ILE A 32 -1.328 3.546 -3.216 1.00 2.91 H new ATOM 0 HD12 ILE A 32 0.161 4.186 -2.479 1.00 2.91 H new ATOM 0 HD13 ILE A 32 -1.425 4.812 -1.969 1.00 2.91 H new ATOM 485 N LEU A 33 -0.583 7.406 -6.773 1.00 0.54 N ATOM 486 CA LEU A 33 -1.504 7.641 -7.871 1.00 0.63 C ATOM 487 C LEU A 33 -2.739 6.773 -7.692 1.00 0.59 C ATOM 488 O LEU A 33 -3.851 7.232 -7.945 1.00 0.66 O ATOM 489 CB LEU A 33 -0.808 7.359 -9.212 1.00 0.76 C ATOM 490 CG LEU A 33 0.503 8.143 -9.404 1.00 0.91 C ATOM 491 CD1 LEU A 33 1.136 7.750 -10.743 1.00 1.54 C ATOM 492 CD2 LEU A 33 0.268 9.657 -9.372 1.00 1.13 C ATOM 0 H LEU A 33 0.160 6.746 -7.004 1.00 0.54 H new ATOM 0 HA LEU A 33 -1.817 8.685 -7.872 1.00 0.63 H new ATOM 0 HB2 LEU A 33 -0.597 6.292 -9.285 1.00 0.76 H new ATOM 0 HB3 LEU A 33 -1.491 7.605 -10.025 1.00 0.76 H new ATOM 0 HG LEU A 33 1.172 7.892 -8.581 1.00 0.91 H new ATOM 0 HD11 LEU A 33 2.065 8.303 -10.883 1.00 1.54 H new ATOM 0 HD12 LEU A 33 1.347 6.681 -10.746 1.00 1.54 H new ATOM 0 HD13 LEU A 33 0.447 7.986 -11.554 1.00 1.54 H new ATOM 0 HD21 LEU A 33 1.217 10.175 -9.511 1.00 1.13 H new ATOM 0 HD22 LEU A 33 -0.418 9.936 -10.172 1.00 1.13 H new ATOM 0 HD23 LEU A 33 -0.162 9.938 -8.411 1.00 1.13 H new ATOM 504 N TYR A 34 -2.565 5.520 -7.257 1.00 0.52 N ATOM 505 CA TYR A 34 -3.685 4.627 -7.072 1.00 0.53 C ATOM 506 C TYR A 34 -3.338 3.557 -6.046 1.00 0.49 C ATOM 507 O TYR A 34 -2.177 3.167 -5.925 1.00 0.56 O ATOM 508 CB TYR A 34 -4.071 4.023 -8.426 1.00 0.68 C ATOM 509 CG TYR A 34 -5.431 3.389 -8.418 1.00 0.74 C ATOM 510 CD1 TYR A 34 -6.551 4.180 -8.123 1.00 1.77 C ATOM 511 CD2 TYR A 34 -5.568 2.004 -8.596 1.00 1.85 C ATOM 512 CE1 TYR A 34 -7.795 3.574 -7.915 1.00 1.83 C ATOM 513 CE2 TYR A 34 -6.832 1.413 -8.480 1.00 1.97 C ATOM 514 CZ TYR A 34 -7.942 2.187 -8.098 1.00 1.10 C ATOM 515 OH TYR A 34 -9.160 1.598 -7.938 1.00 1.39 O ATOM 0 H TYR A 34 -1.657 5.114 -7.030 1.00 0.52 H new ATOM 0 HA TYR A 34 -4.545 5.175 -6.685 1.00 0.53 H new ATOM 0 HB2 TYR A 34 -4.044 4.803 -9.187 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -3.329 3.276 -8.709 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -6.454 5.254 -8.057 1.00 1.77 H new ATOM 0 HD2 TYR A 34 -4.703 1.397 -8.821 1.00 1.85 H new ATOM 0 HE1 TYR A 34 -8.643 4.171 -7.614 1.00 1.83 H new ATOM 0 HE2 TYR A 34 -6.955 0.360 -8.685 1.00 1.97 H new ATOM 0 HH TYR A 34 -9.082 0.635 -8.103 1.00 1.39 H new ATOM 525 N CYS A 35 -4.350 3.100 -5.307 1.00 0.51 N ATOM 526 CA CYS A 35 -4.237 2.075 -4.283 1.00 0.56 C ATOM 527 C CYS A 35 -5.362 1.074 -4.504 1.00 0.77 C ATOM 528 O CYS A 35 -6.478 1.473 -4.841 1.00 1.60 O ATOM 529 CB CYS A 35 -4.331 2.702 -2.894 1.00 0.66 C ATOM 530 SG CYS A 35 -3.798 1.450 -1.703 1.00 1.96 S ATOM 0 H CYS A 35 -5.302 3.450 -5.413 1.00 0.51 H new ATOM 0 HA CYS A 35 -3.272 1.572 -4.349 1.00 0.56 H new ATOM 0 HB2 CYS A 35 -3.700 3.588 -2.829 1.00 0.66 H new ATOM 0 HB3 CYS A 35 -5.352 3.022 -2.685 1.00 0.66 H new ATOM 0 HG CYS A 35 -3.859 1.941 -0.501 1.00 1.96 H new ATOM 536 N SER A 36 -5.078 -0.217 -4.360 1.00 0.50 N ATOM 537 CA SER A 36 -6.104 -1.234 -4.217 1.00 0.55 C ATOM 538 C SER A 36 -5.590 -2.287 -3.249 1.00 0.47 C ATOM 539 O SER A 36 -4.745 -3.105 -3.621 1.00 0.51 O ATOM 540 CB SER A 36 -6.493 -1.834 -5.568 1.00 0.75 C ATOM 541 OG SER A 36 -6.937 -0.811 -6.430 1.00 1.50 O ATOM 0 H SER A 36 -4.126 -0.584 -4.340 1.00 0.50 H new ATOM 0 HA SER A 36 -7.016 -0.790 -3.818 1.00 0.55 H new ATOM 0 HB2 SER A 36 -5.639 -2.349 -6.008 1.00 0.75 H new ATOM 0 HB3 SER A 36 -7.279 -2.577 -5.434 1.00 0.75 H new ATOM 0 HG SER A 36 -6.167 -0.406 -6.881 1.00 1.50 H new ATOM 547 N VAL A 37 -6.065 -2.245 -2.004 1.00 0.45 N ATOM 548 CA VAL A 37 -5.619 -3.158 -0.969 1.00 0.47 C ATOM 549 C VAL A 37 -6.500 -4.418 -1.006 1.00 0.54 C ATOM 550 O VAL A 37 -7.463 -4.599 -0.264 1.00 0.80 O ATOM 551 CB VAL A 37 -5.390 -2.393 0.354 1.00 0.52 C ATOM 552 CG1 VAL A 37 -6.632 -2.229 1.218 1.00 1.20 C ATOM 553 CG2 VAL A 37 -4.192 -2.921 1.156 1.00 1.61 C ATOM 0 H VAL A 37 -6.769 -1.576 -1.692 1.00 0.45 H new ATOM 0 HA VAL A 37 -4.624 -3.573 -1.130 1.00 0.47 H new ATOM 0 HB VAL A 37 -5.136 -1.383 0.031 1.00 0.52 H new ATOM 0 HG11 VAL A 37 -6.375 -1.681 2.124 1.00 1.20 H new ATOM 0 HG12 VAL A 37 -7.391 -1.677 0.663 1.00 1.20 H new ATOM 0 HG13 VAL A 37 -7.021 -3.211 1.486 1.00 1.20 H new ATOM 0 HG21 VAL A 37 -4.085 -2.342 2.073 1.00 1.61 H new ATOM 0 HG22 VAL A 37 -4.355 -3.970 1.405 1.00 1.61 H new ATOM 0 HG23 VAL A 37 -3.285 -2.827 0.559 1.00 1.61 H new ATOM 563 N ALA A 38 -6.155 -5.304 -1.943 1.00 0.53 N ATOM 564 CA ALA A 38 -6.894 -6.500 -2.296 1.00 0.66 C ATOM 565 C ALA A 38 -6.631 -7.602 -1.273 1.00 0.63 C ATOM 566 O ALA A 38 -5.717 -8.419 -1.435 1.00 0.65 O ATOM 567 CB ALA A 38 -6.479 -6.945 -3.701 1.00 0.86 C ATOM 0 H ALA A 38 -5.308 -5.193 -2.500 1.00 0.53 H new ATOM 0 HA ALA A 38 -7.963 -6.290 -2.292 1.00 0.66 H new ATOM 0 HB1 ALA A 38 -7.030 -7.845 -3.975 1.00 0.86 H new ATOM 0 HB2 ALA A 38 -6.701 -6.152 -4.414 1.00 0.86 H new ATOM 0 HB3 ALA A 38 -5.410 -7.156 -3.715 1.00 0.86 H new ATOM 573 N LEU A 39 -7.474 -7.637 -0.236 1.00 0.64 N ATOM 574 CA LEU A 39 -7.472 -8.667 0.799 1.00 0.68 C ATOM 575 C LEU A 39 -7.581 -10.074 0.220 1.00 0.62 C ATOM 576 O LEU A 39 -6.992 -11.000 0.769 1.00 0.61 O ATOM 577 CB LEU A 39 -8.523 -8.361 1.875 1.00 0.86 C ATOM 578 CG LEU A 39 -9.975 -8.641 1.446 1.00 1.89 C ATOM 579 CD1 LEU A 39 -10.425 -10.038 1.896 1.00 2.78 C ATOM 580 CD2 LEU A 39 -10.904 -7.601 2.077 1.00 3.10 C ATOM 0 H LEU A 39 -8.194 -6.929 -0.093 1.00 0.64 H new ATOM 0 HA LEU A 39 -6.502 -8.644 1.295 1.00 0.68 H new ATOM 0 HB2 LEU A 39 -8.299 -8.953 2.763 1.00 0.86 H new ATOM 0 HB3 LEU A 39 -8.438 -7.313 2.161 1.00 0.86 H new ATOM 0 HG LEU A 39 -10.022 -8.587 0.358 1.00 1.89 H new ATOM 0 HD11 LEU A 39 -11.454 -10.208 1.579 1.00 2.78 H new ATOM 0 HD12 LEU A 39 -9.778 -10.791 1.447 1.00 2.78 H new ATOM 0 HD13 LEU A 39 -10.363 -10.108 2.982 1.00 2.78 H new ATOM 0 HD21 LEU A 39 -11.932 -7.799 1.773 1.00 3.10 H new ATOM 0 HD22 LEU A 39 -10.829 -7.658 3.163 1.00 3.10 H new ATOM 0 HD23 LEU A 39 -10.613 -6.604 1.745 1.00 3.10 H new ATOM 592 N ALA A 40 -8.245 -10.227 -0.931 1.00 0.67 N ATOM 593 CA ALA A 40 -8.300 -11.491 -1.659 1.00 0.77 C ATOM 594 C ALA A 40 -6.901 -12.077 -1.869 1.00 0.75 C ATOM 595 O ALA A 40 -6.725 -13.293 -1.873 1.00 0.84 O ATOM 596 CB ALA A 40 -8.987 -11.269 -3.009 1.00 0.89 C ATOM 0 H ALA A 40 -8.760 -9.471 -1.382 1.00 0.67 H new ATOM 0 HA ALA A 40 -8.872 -12.206 -1.067 1.00 0.77 H new ATOM 0 HB1 ALA A 40 -9.029 -12.211 -3.555 1.00 0.89 H new ATOM 0 HB2 ALA A 40 -9.999 -10.898 -2.846 1.00 0.89 H new ATOM 0 HB3 ALA A 40 -8.422 -10.539 -3.589 1.00 0.89 H new ATOM 602 N THR A 41 -5.913 -11.198 -2.049 1.00 0.67 N ATOM 603 CA THR A 41 -4.512 -11.535 -2.242 1.00 0.70 C ATOM 604 C THR A 41 -3.646 -11.039 -1.080 1.00 0.63 C ATOM 605 O THR A 41 -2.422 -11.066 -1.177 1.00 0.74 O ATOM 606 CB THR A 41 -4.073 -10.917 -3.578 1.00 0.86 C ATOM 607 OG1 THR A 41 -4.634 -9.622 -3.732 1.00 1.94 O ATOM 608 CG2 THR A 41 -4.563 -11.772 -4.749 1.00 2.07 C ATOM 0 H THR A 41 -6.080 -10.192 -2.064 1.00 0.67 H new ATOM 0 HA THR A 41 -4.385 -12.617 -2.266 1.00 0.70 H new ATOM 0 HB THR A 41 -2.984 -10.864 -3.574 1.00 0.86 H new ATOM 0 HG1 THR A 41 -4.833 -9.244 -2.850 1.00 1.94 H new ATOM 0 HG21 THR A 41 -4.244 -11.320 -5.688 1.00 2.07 H new ATOM 0 HG22 THR A 41 -4.144 -12.775 -4.668 1.00 2.07 H new ATOM 0 HG23 THR A 41 -5.651 -11.831 -4.726 1.00 2.07 H new ATOM 616 N ASN A 42 -4.277 -10.562 -0.001 1.00 0.54 N ATOM 617 CA ASN A 42 -3.635 -9.882 1.117 1.00 0.55 C ATOM 618 C ASN A 42 -2.567 -8.898 0.629 1.00 0.51 C ATOM 619 O ASN A 42 -1.456 -8.858 1.157 1.00 0.56 O ATOM 620 CB ASN A 42 -3.136 -10.910 2.154 1.00 0.68 C ATOM 621 CG ASN A 42 -3.870 -10.734 3.478 1.00 0.84 C ATOM 622 OD1 ASN A 42 -4.648 -11.590 3.882 1.00 1.83 O ATOM 623 ND2 ASN A 42 -3.659 -9.611 4.155 1.00 1.29 N ATOM 0 H ASN A 42 -5.287 -10.645 0.117 1.00 0.54 H new ATOM 0 HA ASN A 42 -4.366 -9.264 1.638 1.00 0.55 H new ATOM 0 HB2 ASN A 42 -3.292 -11.921 1.777 1.00 0.68 H new ATOM 0 HB3 ASN A 42 -2.064 -10.789 2.307 1.00 0.68 H new ATOM 0 HD21 ASN A 42 -4.150 -9.445 5.034 1.00 1.29 H new ATOM 0 HD22 ASN A 42 -3.006 -8.914 3.796 1.00 1.29 H new ATOM 630 N LYS A 43 -2.900 -8.110 -0.403 1.00 0.48 N ATOM 631 CA LYS A 43 -1.920 -7.329 -1.146 1.00 0.46 C ATOM 632 C LYS A 43 -2.385 -5.892 -1.356 1.00 0.44 C ATOM 633 O LYS A 43 -3.527 -5.663 -1.736 1.00 0.43 O ATOM 634 CB LYS A 43 -1.591 -8.057 -2.463 1.00 0.50 C ATOM 635 CG LYS A 43 -0.946 -7.218 -3.580 1.00 0.63 C ATOM 636 CD LYS A 43 -1.998 -6.648 -4.551 1.00 0.79 C ATOM 637 CE LYS A 43 -2.507 -7.674 -5.575 1.00 0.73 C ATOM 638 NZ LYS A 43 -1.509 -7.957 -6.624 1.00 1.08 N ATOM 0 H LYS A 43 -3.856 -8.001 -0.740 1.00 0.48 H new ATOM 0 HA LYS A 43 -1.001 -7.249 -0.565 1.00 0.46 H new ATOM 0 HB2 LYS A 43 -0.923 -8.887 -2.234 1.00 0.50 H new ATOM 0 HB3 LYS A 43 -2.514 -8.488 -2.852 1.00 0.50 H new ATOM 0 HG2 LYS A 43 -0.379 -6.399 -3.137 1.00 0.63 H new ATOM 0 HG3 LYS A 43 -0.237 -7.834 -4.133 1.00 0.63 H new ATOM 0 HD2 LYS A 43 -2.844 -6.270 -3.977 1.00 0.79 H new ATOM 0 HD3 LYS A 43 -1.568 -5.799 -5.082 1.00 0.79 H new ATOM 0 HE2 LYS A 43 -2.764 -8.600 -5.061 1.00 0.73 H new ATOM 0 HE3 LYS A 43 -3.421 -7.301 -6.037 1.00 0.73 H new ATOM 0 HZ1 LYS A 43 -1.882 -8.679 -7.273 1.00 1.08 H new ATOM 0 HZ2 LYS A 43 -1.307 -7.086 -7.155 1.00 1.08 H new ATOM 0 HZ3 LYS A 43 -0.633 -8.306 -6.185 1.00 1.08 H new ATOM 652 N ALA A 44 -1.473 -4.937 -1.160 1.00 0.53 N ATOM 653 CA ALA A 44 -1.609 -3.565 -1.609 1.00 0.52 C ATOM 654 C ALA A 44 -1.028 -3.463 -3.016 1.00 0.49 C ATOM 655 O ALA A 44 0.189 -3.543 -3.185 1.00 0.52 O ATOM 656 CB ALA A 44 -0.925 -2.612 -0.624 1.00 0.60 C ATOM 0 H ALA A 44 -0.596 -5.111 -0.669 1.00 0.53 H new ATOM 0 HA ALA A 44 -2.658 -3.272 -1.644 1.00 0.52 H new ATOM 0 HB1 ALA A 44 -1.035 -1.586 -0.974 1.00 0.60 H new ATOM 0 HB2 ALA A 44 -1.386 -2.712 0.359 1.00 0.60 H new ATOM 0 HB3 ALA A 44 0.134 -2.860 -0.554 1.00 0.60 H new ATOM 662 N HIS A 45 -1.899 -3.283 -4.015 1.00 0.50 N ATOM 663 CA HIS A 45 -1.492 -2.762 -5.310 1.00 0.50 C ATOM 664 C HIS A 45 -1.360 -1.268 -5.103 1.00 0.58 C ATOM 665 O HIS A 45 -2.353 -0.607 -4.809 1.00 0.89 O ATOM 666 CB HIS A 45 -2.528 -3.112 -6.387 1.00 0.53 C ATOM 667 CG HIS A 45 -2.096 -2.799 -7.801 1.00 0.56 C ATOM 668 ND1 HIS A 45 -1.856 -3.707 -8.803 1.00 0.66 N ATOM 669 CD2 HIS A 45 -1.656 -1.593 -8.253 1.00 0.66 C ATOM 670 CE1 HIS A 45 -1.325 -3.043 -9.844 1.00 0.71 C ATOM 671 NE2 HIS A 45 -1.199 -1.736 -9.565 1.00 0.74 N ATOM 0 H HIS A 45 -2.894 -3.494 -3.943 1.00 0.50 H new ATOM 0 HA HIS A 45 -0.555 -3.194 -5.662 1.00 0.50 H new ATOM 0 HB2 HIS A 45 -2.759 -4.175 -6.319 1.00 0.53 H new ATOM 0 HB3 HIS A 45 -3.450 -2.571 -6.175 1.00 0.53 H new ATOM 0 HD1 HIS A 45 -2.047 -4.708 -8.764 1.00 0.66 H new ATOM 0 HD2 HIS A 45 -1.660 -0.673 -7.688 1.00 0.66 H new ATOM 0 HE1 HIS A 45 -1.038 -3.500 -10.780 1.00 0.71 H new ATOM 679 N ILE A 46 -0.136 -0.756 -5.213 1.00 0.50 N ATOM 680 CA ILE A 46 0.169 0.647 -5.059 1.00 0.56 C ATOM 681 C ILE A 46 0.784 1.122 -6.363 1.00 0.62 C ATOM 682 O ILE A 46 1.931 0.813 -6.676 1.00 1.00 O ATOM 683 CB ILE A 46 1.069 0.835 -3.828 1.00 0.66 C ATOM 684 CG1 ILE A 46 0.176 0.593 -2.599 1.00 0.74 C ATOM 685 CG2 ILE A 46 1.770 2.199 -3.845 1.00 0.96 C ATOM 686 CD1 ILE A 46 0.829 1.001 -1.287 1.00 1.05 C ATOM 0 H ILE A 46 0.684 -1.327 -5.417 1.00 0.50 H new ATOM 0 HA ILE A 46 -0.716 1.256 -4.872 1.00 0.56 H new ATOM 0 HB ILE A 46 1.895 0.124 -3.812 1.00 0.66 H new ATOM 0 HG12 ILE A 46 -0.755 1.147 -2.721 1.00 0.74 H new ATOM 0 HG13 ILE A 46 -0.086 -0.464 -2.552 1.00 0.74 H new ATOM 0 HG21 ILE A 46 2.398 2.297 -2.959 1.00 0.96 H new ATOM 0 HG22 ILE A 46 2.389 2.279 -4.739 1.00 0.96 H new ATOM 0 HG23 ILE A 46 1.022 2.992 -3.849 1.00 0.96 H new ATOM 0 HD11 ILE A 46 0.144 0.803 -0.463 1.00 1.05 H new ATOM 0 HD12 ILE A 46 1.745 0.428 -1.143 1.00 1.05 H new ATOM 0 HD13 ILE A 46 1.066 2.064 -1.314 1.00 1.05 H new ATOM 698 N LYS A 47 0.022 1.899 -7.128 1.00 0.54 N ATOM 699 CA LYS A 47 0.600 2.678 -8.196 1.00 0.51 C ATOM 700 C LYS A 47 1.044 4.000 -7.582 1.00 0.50 C ATOM 701 O LYS A 47 0.219 4.844 -7.233 1.00 0.52 O ATOM 702 CB LYS A 47 -0.386 2.841 -9.342 1.00 0.60 C ATOM 703 CG LYS A 47 -0.772 1.477 -9.931 1.00 0.69 C ATOM 704 CD LYS A 47 -1.167 1.571 -11.411 1.00 0.88 C ATOM 705 CE LYS A 47 0.016 1.331 -12.363 1.00 2.27 C ATOM 706 NZ LYS A 47 1.066 2.355 -12.229 1.00 3.38 N ATOM 0 H LYS A 47 -0.988 1.999 -7.023 1.00 0.54 H new ATOM 0 HA LYS A 47 1.463 2.182 -8.640 1.00 0.51 H new ATOM 0 HB2 LYS A 47 -1.280 3.355 -8.988 1.00 0.60 H new ATOM 0 HB3 LYS A 47 0.054 3.466 -10.119 1.00 0.60 H new ATOM 0 HG2 LYS A 47 0.066 0.788 -9.824 1.00 0.69 H new ATOM 0 HG3 LYS A 47 -1.603 1.060 -9.362 1.00 0.69 H new ATOM 0 HD2 LYS A 47 -1.949 0.841 -11.620 1.00 0.88 H new ATOM 0 HD3 LYS A 47 -1.590 2.556 -11.607 1.00 0.88 H new ATOM 0 HE2 LYS A 47 0.444 0.348 -12.164 1.00 2.27 H new ATOM 0 HE3 LYS A 47 -0.346 1.319 -13.391 1.00 2.27 H new ATOM 0 HZ1 LYS A 47 1.667 2.349 -13.077 1.00 3.38 H new ATOM 0 HZ2 LYS A 47 0.626 3.291 -12.123 1.00 3.38 H new ATOM 0 HZ3 LYS A 47 1.647 2.149 -11.391 1.00 3.38 H new ATOM 720 N TYR A 48 2.352 4.134 -7.406 1.00 0.74 N ATOM 721 CA TYR A 48 3.044 5.322 -6.939 1.00 0.68 C ATOM 722 C TYR A 48 4.062 5.672 -8.012 1.00 0.67 C ATOM 723 O TYR A 48 4.260 4.869 -8.920 1.00 0.88 O ATOM 724 CB TYR A 48 3.744 5.035 -5.596 1.00 0.77 C ATOM 725 CG TYR A 48 5.116 4.363 -5.673 1.00 0.81 C ATOM 726 CD1 TYR A 48 5.358 3.260 -6.519 1.00 1.59 C ATOM 727 CD2 TYR A 48 6.198 4.943 -4.984 1.00 1.87 C ATOM 728 CE1 TYR A 48 6.672 2.809 -6.738 1.00 1.70 C ATOM 729 CE2 TYR A 48 7.503 4.457 -5.163 1.00 1.99 C ATOM 730 CZ TYR A 48 7.743 3.400 -6.048 1.00 1.21 C ATOM 731 OH TYR A 48 9.016 2.950 -6.236 1.00 1.48 O ATOM 0 H TYR A 48 2.996 3.366 -7.598 1.00 0.74 H new ATOM 0 HA TYR A 48 2.353 6.148 -6.772 1.00 0.68 H new ATOM 0 HB2 TYR A 48 3.855 5.978 -5.061 1.00 0.77 H new ATOM 0 HB3 TYR A 48 3.088 4.404 -4.997 1.00 0.77 H new ATOM 0 HD1 TYR A 48 4.531 2.760 -7.000 1.00 1.59 H new ATOM 0 HD2 TYR A 48 6.023 5.770 -4.311 1.00 1.87 H new ATOM 0 HE1 TYR A 48 6.858 2.007 -7.438 1.00 1.70 H new ATOM 0 HE2 TYR A 48 8.323 4.900 -4.617 1.00 1.99 H new ATOM 0 HH TYR A 48 9.633 3.472 -5.681 1.00 1.48 H new ATOM 741 N ASP A 49 4.766 6.794 -7.861 1.00 0.76 N ATOM 742 CA ASP A 49 5.959 7.052 -8.668 1.00 0.97 C ATOM 743 C ASP A 49 7.126 7.420 -7.742 1.00 0.74 C ATOM 744 O ASP A 49 6.960 8.285 -6.876 1.00 0.71 O ATOM 745 CB ASP A 49 5.694 8.123 -9.740 1.00 1.39 C ATOM 746 CG ASP A 49 5.922 7.567 -11.141 1.00 2.67 C ATOM 747 OD1 ASP A 49 7.095 7.538 -11.570 1.00 3.71 O ATOM 748 OD2 ASP A 49 4.922 7.119 -11.738 1.00 3.52 O ATOM 0 H ASP A 49 4.535 7.531 -7.195 1.00 0.76 H new ATOM 0 HA ASP A 49 6.229 6.148 -9.213 1.00 0.97 H new ATOM 0 HB2 ASP A 49 4.670 8.485 -9.651 1.00 1.39 H new ATOM 0 HB3 ASP A 49 6.349 8.978 -9.574 1.00 1.39 H new ATOM 753 N PRO A 50 8.310 6.797 -7.898 1.00 0.76 N ATOM 754 CA PRO A 50 9.467 7.084 -7.059 1.00 0.79 C ATOM 755 C PRO A 50 9.839 8.567 -7.129 1.00 0.87 C ATOM 756 O PRO A 50 10.254 9.155 -6.134 1.00 1.83 O ATOM 757 CB PRO A 50 10.591 6.172 -7.560 1.00 1.03 C ATOM 758 CG PRO A 50 10.196 5.866 -9.003 1.00 0.98 C ATOM 759 CD PRO A 50 8.669 5.856 -8.947 1.00 0.96 C ATOM 0 HA PRO A 50 9.264 6.888 -6.006 1.00 0.79 H new ATOM 0 HB2 PRO A 50 11.561 6.666 -7.507 1.00 1.03 H new ATOM 0 HB3 PRO A 50 10.664 5.262 -6.964 1.00 1.03 H new ATOM 0 HG2 PRO A 50 10.570 6.623 -9.693 1.00 0.98 H new ATOM 0 HG3 PRO A 50 10.594 4.907 -9.336 1.00 0.98 H new ATOM 0 HD2 PRO A 50 8.240 6.153 -9.904 1.00 0.96 H new ATOM 0 HD3 PRO A 50 8.291 4.858 -8.724 1.00 0.96 H new ATOM 767 N GLU A 51 9.663 9.175 -8.304 1.00 1.06 N ATOM 768 CA GLU A 51 9.944 10.583 -8.539 1.00 1.39 C ATOM 769 C GLU A 51 8.984 11.533 -7.798 1.00 1.64 C ATOM 770 O GLU A 51 9.223 12.739 -7.822 1.00 2.41 O ATOM 771 CB GLU A 51 10.024 10.851 -10.054 1.00 1.63 C ATOM 772 CG GLU A 51 8.725 10.525 -10.806 1.00 1.92 C ATOM 773 CD GLU A 51 8.850 10.624 -12.320 1.00 3.04 C ATOM 774 OE1 GLU A 51 9.957 10.417 -12.871 1.00 3.42 O ATOM 775 OE2 GLU A 51 7.801 10.749 -12.988 1.00 4.40 O ATOM 0 H GLU A 51 9.315 8.689 -9.130 1.00 1.06 H new ATOM 0 HA GLU A 51 10.918 10.809 -8.105 1.00 1.39 H new ATOM 0 HB2 GLU A 51 10.274 11.899 -10.216 1.00 1.63 H new ATOM 0 HB3 GLU A 51 10.837 10.260 -10.477 1.00 1.63 H new ATOM 0 HG2 GLU A 51 8.407 9.516 -10.542 1.00 1.92 H new ATOM 0 HG3 GLU A 51 7.942 11.204 -10.470 1.00 1.92 H new ATOM 782 N ILE A 52 7.927 11.029 -7.135 1.00 1.29 N ATOM 783 CA ILE A 52 7.043 11.845 -6.299 1.00 1.48 C ATOM 784 C ILE A 52 6.991 11.373 -4.842 1.00 1.26 C ATOM 785 O ILE A 52 6.815 12.209 -3.956 1.00 1.49 O ATOM 786 CB ILE A 52 5.640 12.014 -6.915 1.00 1.69 C ATOM 787 CG1 ILE A 52 4.959 10.673 -7.225 1.00 2.43 C ATOM 788 CG2 ILE A 52 5.739 12.884 -8.176 1.00 1.98 C ATOM 789 CD1 ILE A 52 3.595 10.825 -7.907 1.00 3.08 C ATOM 0 H ILE A 52 7.666 10.043 -7.167 1.00 1.29 H new ATOM 0 HA ILE A 52 7.491 12.838 -6.273 1.00 1.48 H new ATOM 0 HB ILE A 52 5.010 12.508 -6.175 1.00 1.69 H new ATOM 0 HG12 ILE A 52 5.613 10.082 -7.866 1.00 2.43 H new ATOM 0 HG13 ILE A 52 4.833 10.115 -6.297 1.00 2.43 H new ATOM 0 HG21 ILE A 52 4.748 13.005 -8.613 1.00 1.98 H new ATOM 0 HG22 ILE A 52 6.141 13.862 -7.912 1.00 1.98 H new ATOM 0 HG23 ILE A 52 6.398 12.403 -8.899 1.00 1.98 H new ATOM 0 HD11 ILE A 52 3.171 9.839 -8.097 1.00 3.08 H new ATOM 0 HD12 ILE A 52 2.925 11.389 -7.259 1.00 3.08 H new ATOM 0 HD13 ILE A 52 3.718 11.355 -8.852 1.00 3.08 H new ATOM 801 N ILE A 53 7.147 10.075 -4.558 1.00 0.99 N ATOM 802 CA ILE A 53 7.246 9.597 -3.180 1.00 0.72 C ATOM 803 C ILE A 53 8.071 8.319 -3.163 1.00 0.97 C ATOM 804 O ILE A 53 7.988 7.535 -4.106 1.00 2.44 O ATOM 805 CB ILE A 53 5.840 9.409 -2.581 1.00 0.52 C ATOM 806 CG1 ILE A 53 5.900 9.298 -1.055 1.00 0.84 C ATOM 807 CG2 ILE A 53 5.093 8.215 -3.189 1.00 0.90 C ATOM 808 CD1 ILE A 53 4.510 9.271 -0.420 1.00 1.27 C ATOM 0 H ILE A 53 7.207 9.341 -5.264 1.00 0.99 H new ATOM 0 HA ILE A 53 7.753 10.331 -2.553 1.00 0.72 H new ATOM 0 HB ILE A 53 5.270 10.301 -2.840 1.00 0.52 H new ATOM 0 HG12 ILE A 53 6.440 8.392 -0.780 1.00 0.84 H new ATOM 0 HG13 ILE A 53 6.464 10.140 -0.654 1.00 0.84 H new ATOM 0 HG21 ILE A 53 4.108 8.130 -2.730 1.00 0.90 H new ATOM 0 HG22 ILE A 53 4.981 8.364 -4.263 1.00 0.90 H new ATOM 0 HG23 ILE A 53 5.658 7.301 -3.007 1.00 0.90 H new ATOM 0 HD11 ILE A 53 4.606 9.191 0.663 1.00 1.27 H new ATOM 0 HD12 ILE A 53 3.978 10.189 -0.671 1.00 1.27 H new ATOM 0 HD13 ILE A 53 3.954 8.414 -0.799 1.00 1.27 H new ATOM 820 N GLY A 54 8.878 8.095 -2.124 1.00 0.75 N ATOM 821 CA GLY A 54 9.666 6.881 -2.048 1.00 0.65 C ATOM 822 C GLY A 54 8.769 5.705 -1.659 1.00 0.56 C ATOM 823 O GLY A 54 7.676 5.890 -1.117 1.00 0.61 O ATOM 0 H GLY A 54 8.997 8.734 -1.338 1.00 0.75 H new ATOM 0 HA2 GLY A 54 10.142 6.685 -3.009 1.00 0.65 H new ATOM 0 HA3 GLY A 54 10.464 7.000 -1.315 1.00 0.65 H new ATOM 827 N PRO A 55 9.205 4.469 -1.936 1.00 0.57 N ATOM 828 CA PRO A 55 8.455 3.288 -1.557 1.00 0.59 C ATOM 829 C PRO A 55 8.454 3.158 -0.032 1.00 0.58 C ATOM 830 O PRO A 55 7.410 2.951 0.585 1.00 0.60 O ATOM 831 CB PRO A 55 9.167 2.124 -2.256 1.00 0.71 C ATOM 832 CG PRO A 55 10.609 2.608 -2.430 1.00 0.72 C ATOM 833 CD PRO A 55 10.459 4.123 -2.588 1.00 0.68 C ATOM 0 HA PRO A 55 7.407 3.319 -1.855 1.00 0.59 H new ATOM 0 HB2 PRO A 55 9.123 1.214 -1.657 1.00 0.71 H new ATOM 0 HB3 PRO A 55 8.706 1.896 -3.217 1.00 0.71 H new ATOM 0 HG2 PRO A 55 11.225 2.353 -1.568 1.00 0.72 H new ATOM 0 HG3 PRO A 55 11.081 2.158 -3.303 1.00 0.72 H new ATOM 0 HD2 PRO A 55 11.296 4.649 -2.129 1.00 0.68 H new ATOM 0 HD3 PRO A 55 10.443 4.406 -3.640 1.00 0.68 H new ATOM 841 N ARG A 56 9.637 3.283 0.580 1.00 0.63 N ATOM 842 CA ARG A 56 9.838 3.070 2.005 1.00 0.73 C ATOM 843 C ARG A 56 8.915 3.952 2.845 1.00 0.65 C ATOM 844 O ARG A 56 8.469 3.526 3.913 1.00 0.64 O ATOM 845 CB ARG A 56 11.319 3.280 2.358 1.00 1.06 C ATOM 846 CG ARG A 56 11.651 2.900 3.809 1.00 2.26 C ATOM 847 CD ARG A 56 11.564 1.388 4.047 1.00 3.66 C ATOM 848 NE ARG A 56 11.582 1.050 5.478 1.00 5.02 N ATOM 849 CZ ARG A 56 10.482 0.916 6.238 1.00 6.43 C ATOM 850 NH1 ARG A 56 9.330 1.493 5.883 1.00 6.93 N ATOM 851 NH2 ARG A 56 10.538 0.164 7.340 1.00 7.84 N ATOM 0 H ARG A 56 10.491 3.539 0.085 1.00 0.63 H new ATOM 0 HA ARG A 56 9.573 2.040 2.245 1.00 0.73 H new ATOM 0 HB2 ARG A 56 11.935 2.686 1.683 1.00 1.06 H new ATOM 0 HB3 ARG A 56 11.581 4.325 2.193 1.00 1.06 H new ATOM 0 HG2 ARG A 56 12.655 3.247 4.053 1.00 2.26 H new ATOM 0 HG3 ARG A 56 10.964 3.412 4.483 1.00 2.26 H new ATOM 0 HD2 ARG A 56 10.650 1.003 3.596 1.00 3.66 H new ATOM 0 HD3 ARG A 56 12.398 0.895 3.548 1.00 3.66 H new ATOM 0 HE ARG A 56 12.489 0.908 5.923 1.00 5.02 H new ATOM 0 HH11 ARG A 56 9.278 2.043 5.026 1.00 6.93 H new ATOM 0 HH12 ARG A 56 8.503 1.383 6.469 1.00 6.93 H new ATOM 0 HH21 ARG A 56 11.409 -0.301 7.597 1.00 7.84 H new ATOM 0 HH22 ARG A 56 9.710 0.054 7.925 1.00 7.84 H new ATOM 865 N ASP A 57 8.654 5.161 2.352 1.00 0.68 N ATOM 866 CA ASP A 57 7.733 6.150 2.873 1.00 0.65 C ATOM 867 C ASP A 57 6.367 5.493 3.076 1.00 0.60 C ATOM 868 O ASP A 57 5.859 5.393 4.191 1.00 0.62 O ATOM 869 CB ASP A 57 7.611 7.362 1.908 1.00 0.71 C ATOM 870 CG ASP A 57 8.856 7.805 1.127 1.00 2.17 C ATOM 871 OD1 ASP A 57 9.855 7.050 1.111 1.00 3.45 O ATOM 872 OD2 ASP A 57 8.761 8.869 0.477 1.00 3.00 O ATOM 0 H ASP A 57 9.123 5.494 1.510 1.00 0.68 H new ATOM 0 HA ASP A 57 8.110 6.523 3.825 1.00 0.65 H new ATOM 0 HB2 ASP A 57 6.830 7.131 1.184 1.00 0.71 H new ATOM 0 HB3 ASP A 57 7.264 8.216 2.490 1.00 0.71 H new ATOM 877 N ILE A 58 5.787 5.001 1.981 1.00 0.56 N ATOM 878 CA ILE A 58 4.521 4.285 1.996 1.00 0.55 C ATOM 879 C ILE A 58 4.610 3.077 2.931 1.00 0.51 C ATOM 880 O ILE A 58 3.693 2.835 3.720 1.00 0.45 O ATOM 881 CB ILE A 58 4.130 3.936 0.548 1.00 0.59 C ATOM 882 CG1 ILE A 58 3.386 5.137 -0.060 1.00 0.78 C ATOM 883 CG2 ILE A 58 3.272 2.673 0.446 1.00 0.53 C ATOM 884 CD1 ILE A 58 3.472 5.173 -1.589 1.00 0.94 C ATOM 0 H ILE A 58 6.192 5.092 1.049 1.00 0.56 H new ATOM 0 HA ILE A 58 3.721 4.906 2.399 1.00 0.55 H new ATOM 0 HB ILE A 58 5.045 3.725 -0.006 1.00 0.59 H new ATOM 0 HG12 ILE A 58 2.339 5.100 0.240 1.00 0.78 H new ATOM 0 HG13 ILE A 58 3.802 6.060 0.345 1.00 0.78 H new ATOM 0 HG21 ILE A 58 3.030 2.481 -0.599 1.00 0.53 H new ATOM 0 HG22 ILE A 58 3.823 1.825 0.853 1.00 0.53 H new ATOM 0 HG23 ILE A 58 2.351 2.812 1.012 1.00 0.53 H new ATOM 0 HD11 ILE A 58 2.930 6.041 -1.964 1.00 0.94 H new ATOM 0 HD12 ILE A 58 4.517 5.239 -1.893 1.00 0.94 H new ATOM 0 HD13 ILE A 58 3.031 4.265 -2.000 1.00 0.94 H new ATOM 896 N ILE A 59 5.712 2.323 2.871 1.00 0.58 N ATOM 897 CA ILE A 59 5.894 1.206 3.794 1.00 0.66 C ATOM 898 C ILE A 59 5.799 1.684 5.254 1.00 0.70 C ATOM 899 O ILE A 59 5.110 1.042 6.042 1.00 0.70 O ATOM 900 CB ILE A 59 7.170 0.394 3.495 1.00 0.72 C ATOM 901 CG1 ILE A 59 7.257 -0.124 2.049 1.00 0.80 C ATOM 902 CG2 ILE A 59 7.289 -0.800 4.451 1.00 0.84 C ATOM 903 CD1 ILE A 59 6.117 -1.052 1.631 1.00 1.99 C ATOM 0 H ILE A 59 6.474 2.463 2.208 1.00 0.58 H new ATOM 0 HA ILE A 59 5.074 0.505 3.637 1.00 0.66 H new ATOM 0 HB ILE A 59 7.994 1.093 3.641 1.00 0.72 H new ATOM 0 HG12 ILE A 59 7.278 0.730 1.373 1.00 0.80 H new ATOM 0 HG13 ILE A 59 8.202 -0.653 1.924 1.00 0.80 H new ATOM 0 HG21 ILE A 59 8.196 -1.360 4.223 1.00 0.84 H new ATOM 0 HG22 ILE A 59 7.333 -0.440 5.479 1.00 0.84 H new ATOM 0 HG23 ILE A 59 6.422 -1.450 4.331 1.00 0.84 H new ATOM 0 HD11 ILE A 59 6.264 -1.366 0.597 1.00 1.99 H new ATOM 0 HD12 ILE A 59 6.106 -1.929 2.278 1.00 1.99 H new ATOM 0 HD13 ILE A 59 5.167 -0.524 1.719 1.00 1.99 H new ATOM 915 N HIS A 60 6.415 2.820 5.613 1.00 0.79 N ATOM 916 CA HIS A 60 6.275 3.388 6.952 1.00 0.86 C ATOM 917 C HIS A 60 4.805 3.580 7.296 1.00 0.72 C ATOM 918 O HIS A 60 4.393 3.218 8.394 1.00 0.73 O ATOM 919 CB HIS A 60 7.054 4.696 7.139 1.00 1.00 C ATOM 920 CG HIS A 60 8.551 4.552 7.074 1.00 1.22 C ATOM 921 ND1 HIS A 60 9.324 3.784 7.903 1.00 2.06 N flip ATOM 922 CD2 HIS A 60 9.398 5.285 6.276 1.00 1.40 C flip ATOM 923 CE1 HIS A 60 10.664 4.025 7.582 1.00 2.69 C flip ATOM 924 NE2 HIS A 60 10.656 4.952 6.610 1.00 2.23 N flip ATOM 0 H HIS A 60 7.015 3.361 4.990 1.00 0.79 H new ATOM 0 HA HIS A 60 6.716 2.670 7.644 1.00 0.86 H new ATOM 0 HB2 HIS A 60 6.737 5.404 6.373 1.00 1.00 H new ATOM 0 HB3 HIS A 60 6.786 5.128 8.103 1.00 1.00 H new ATOM 0 HD2 HIS A 60 9.105 5.998 5.519 1.00 1.40 H new ATOM 0 HE1 HIS A 60 11.531 3.559 8.027 1.00 2.69 H new ATOM 0 HE2 HIS A 60 11.493 5.350 6.183 1.00 2.23 H new ATOM 932 N THR A 61 4.002 4.124 6.380 1.00 0.63 N ATOM 933 CA THR A 61 2.568 4.237 6.602 1.00 0.57 C ATOM 934 C THR A 61 1.962 2.862 6.927 1.00 0.40 C ATOM 935 O THR A 61 1.301 2.704 7.954 1.00 0.41 O ATOM 936 CB THR A 61 1.900 4.912 5.392 1.00 0.68 C ATOM 937 OG1 THR A 61 2.727 5.946 4.897 1.00 0.90 O ATOM 938 CG2 THR A 61 0.550 5.518 5.781 1.00 0.74 C ATOM 0 H THR A 61 4.322 4.490 5.483 1.00 0.63 H new ATOM 0 HA THR A 61 2.381 4.872 7.468 1.00 0.57 H new ATOM 0 HB THR A 61 1.748 4.150 4.628 1.00 0.68 H new ATOM 0 HG1 THR A 61 2.268 6.411 4.167 1.00 0.90 H new ATOM 0 HG21 THR A 61 0.098 5.989 4.908 1.00 0.74 H new ATOM 0 HG22 THR A 61 -0.108 4.732 6.151 1.00 0.74 H new ATOM 0 HG23 THR A 61 0.698 6.265 6.561 1.00 0.74 H new ATOM 946 N ILE A 62 2.202 1.862 6.072 1.00 0.37 N ATOM 947 CA ILE A 62 1.670 0.508 6.243 1.00 0.47 C ATOM 948 C ILE A 62 2.030 -0.065 7.627 1.00 0.50 C ATOM 949 O ILE A 62 1.144 -0.493 8.378 1.00 0.52 O ATOM 950 CB ILE A 62 2.156 -0.391 5.084 1.00 0.68 C ATOM 951 CG1 ILE A 62 1.640 0.060 3.704 1.00 0.80 C ATOM 952 CG2 ILE A 62 1.779 -1.858 5.307 1.00 0.92 C ATOM 953 CD1 ILE A 62 0.148 -0.204 3.475 1.00 1.72 C ATOM 0 H ILE A 62 2.776 1.972 5.236 1.00 0.37 H new ATOM 0 HA ILE A 62 0.581 0.543 6.205 1.00 0.47 H new ATOM 0 HB ILE A 62 3.241 -0.290 5.084 1.00 0.68 H new ATOM 0 HG12 ILE A 62 1.831 1.127 3.588 1.00 0.80 H new ATOM 0 HG13 ILE A 62 2.211 -0.452 2.930 1.00 0.80 H new ATOM 0 HG21 ILE A 62 2.138 -2.457 4.470 1.00 0.92 H new ATOM 0 HG22 ILE A 62 2.235 -2.214 6.231 1.00 0.92 H new ATOM 0 HG23 ILE A 62 0.695 -1.948 5.379 1.00 0.92 H new ATOM 0 HD11 ILE A 62 -0.134 0.142 2.481 1.00 1.72 H new ATOM 0 HD12 ILE A 62 -0.049 -1.273 3.556 1.00 1.72 H new ATOM 0 HD13 ILE A 62 -0.435 0.330 4.225 1.00 1.72 H new ATOM 965 N GLU A 63 3.326 -0.057 7.957 1.00 0.65 N ATOM 966 CA GLU A 63 3.852 -0.493 9.245 1.00 0.90 C ATOM 967 C GLU A 63 3.145 0.257 10.374 1.00 0.75 C ATOM 968 O GLU A 63 2.552 -0.348 11.263 1.00 0.76 O ATOM 969 CB GLU A 63 5.366 -0.223 9.297 1.00 1.35 C ATOM 970 CG GLU A 63 6.175 -1.104 8.334 1.00 1.27 C ATOM 971 CD GLU A 63 7.596 -0.582 8.176 1.00 2.05 C ATOM 972 OE1 GLU A 63 7.767 0.584 7.767 1.00 3.19 O ATOM 973 OE2 GLU A 63 8.568 -1.327 8.405 1.00 2.67 O ATOM 0 H GLU A 63 4.053 0.262 7.316 1.00 0.65 H new ATOM 0 HA GLU A 63 3.674 -1.561 9.368 1.00 0.90 H new ATOM 0 HB2 GLU A 63 5.549 0.825 9.060 1.00 1.35 H new ATOM 0 HB3 GLU A 63 5.722 -0.387 10.314 1.00 1.35 H new ATOM 0 HG2 GLU A 63 6.200 -2.128 8.707 1.00 1.27 H new ATOM 0 HG3 GLU A 63 5.684 -1.131 7.361 1.00 1.27 H new ATOM 980 N SER A 64 3.230 1.588 10.320 1.00 0.73 N ATOM 981 CA SER A 64 2.729 2.508 11.327 1.00 0.77 C ATOM 982 C SER A 64 1.259 2.229 11.644 1.00 0.61 C ATOM 983 O SER A 64 0.899 2.100 12.812 1.00 0.78 O ATOM 984 CB SER A 64 2.980 3.947 10.851 1.00 0.92 C ATOM 985 OG SER A 64 2.460 4.893 11.765 1.00 1.15 O ATOM 0 H SER A 64 3.671 2.069 9.536 1.00 0.73 H new ATOM 0 HA SER A 64 3.264 2.365 12.266 1.00 0.77 H new ATOM 0 HB2 SER A 64 4.051 4.109 10.728 1.00 0.92 H new ATOM 0 HB3 SER A 64 2.521 4.093 9.873 1.00 0.92 H new ATOM 0 HG SER A 64 2.637 5.799 11.435 1.00 1.15 H new ATOM 991 N LEU A 65 0.404 2.117 10.621 1.00 0.55 N ATOM 992 CA LEU A 65 -0.993 1.788 10.852 1.00 0.48 C ATOM 993 C LEU A 65 -1.129 0.423 11.522 1.00 0.47 C ATOM 994 O LEU A 65 -1.841 0.304 12.518 1.00 0.87 O ATOM 995 CB LEU A 65 -1.811 1.823 9.549 1.00 0.58 C ATOM 996 CG LEU A 65 -2.428 3.189 9.201 1.00 0.98 C ATOM 997 CD1 LEU A 65 -3.347 3.714 10.309 1.00 3.13 C ATOM 998 CD2 LEU A 65 -1.372 4.244 8.880 1.00 1.63 C ATOM 0 H LEU A 65 0.657 2.248 9.642 1.00 0.55 H new ATOM 0 HA LEU A 65 -1.395 2.549 11.521 1.00 0.48 H new ATOM 0 HB2 LEU A 65 -1.167 1.512 8.726 1.00 0.58 H new ATOM 0 HB3 LEU A 65 -2.612 1.088 9.622 1.00 0.58 H new ATOM 0 HG LEU A 65 -3.025 3.012 8.306 1.00 0.98 H new ATOM 0 HD11 LEU A 65 -3.757 4.680 10.014 1.00 3.13 H new ATOM 0 HD12 LEU A 65 -4.162 3.008 10.471 1.00 3.13 H new ATOM 0 HD13 LEU A 65 -2.777 3.828 11.231 1.00 3.13 H new ATOM 0 HD21 LEU A 65 -1.862 5.188 8.642 1.00 1.63 H new ATOM 0 HD22 LEU A 65 -0.720 4.381 9.743 1.00 1.63 H new ATOM 0 HD23 LEU A 65 -0.779 3.917 8.026 1.00 1.63 H new ATOM 1010 N GLY A 66 -0.546 -0.621 10.927 1.00 0.56 N ATOM 1011 CA GLY A 66 -0.703 -1.957 11.491 1.00 0.63 C ATOM 1012 C GLY A 66 0.343 -2.976 11.059 1.00 0.90 C ATOM 1013 O GLY A 66 0.702 -3.859 11.834 1.00 1.59 O ATOM 0 H GLY A 66 0.022 -0.569 10.081 1.00 0.56 H new ATOM 0 HA2 GLY A 66 -0.682 -1.879 12.578 1.00 0.63 H new ATOM 0 HA3 GLY A 66 -1.688 -2.335 11.218 1.00 0.63 H new ATOM 1017 N PHE A 67 0.687 -2.977 9.771 1.00 0.63 N ATOM 1018 CA PHE A 67 0.777 -4.232 9.043 1.00 0.50 C ATOM 1019 C PHE A 67 2.208 -4.523 8.605 1.00 0.69 C ATOM 1020 O PHE A 67 2.911 -3.625 8.149 1.00 1.35 O ATOM 1021 CB PHE A 67 -0.153 -4.143 7.829 1.00 0.43 C ATOM 1022 CG PHE A 67 -1.547 -3.616 8.131 1.00 0.39 C ATOM 1023 CD1 PHE A 67 -2.488 -4.459 8.749 1.00 1.91 C ATOM 1024 CD2 PHE A 67 -1.870 -2.263 7.899 1.00 1.67 C ATOM 1025 CE1 PHE A 67 -3.776 -3.979 9.049 1.00 1.97 C ATOM 1026 CE2 PHE A 67 -3.143 -1.775 8.240 1.00 1.61 C ATOM 1027 CZ PHE A 67 -4.111 -2.643 8.767 1.00 0.46 C ATOM 0 H PHE A 67 0.902 -2.142 9.226 1.00 0.63 H new ATOM 0 HA PHE A 67 0.474 -5.053 9.693 1.00 0.50 H new ATOM 0 HB2 PHE A 67 0.310 -3.499 7.081 1.00 0.43 H new ATOM 0 HB3 PHE A 67 -0.243 -5.134 7.384 1.00 0.43 H new ATOM 0 HD1 PHE A 67 -2.221 -5.477 8.994 1.00 1.91 H new ATOM 0 HD2 PHE A 67 -1.139 -1.601 7.459 1.00 1.67 H new ATOM 0 HE1 PHE A 67 -4.507 -4.637 9.496 1.00 1.97 H new ATOM 0 HE2 PHE A 67 -3.376 -0.730 8.096 1.00 1.61 H new ATOM 0 HZ PHE A 67 -5.112 -2.285 8.956 1.00 0.46 H new ATOM 1037 N GLU A 68 2.622 -5.790 8.669 1.00 0.47 N ATOM 1038 CA GLU A 68 3.930 -6.190 8.177 1.00 0.52 C ATOM 1039 C GLU A 68 3.832 -6.282 6.651 1.00 0.58 C ATOM 1040 O GLU A 68 2.964 -6.984 6.127 1.00 0.98 O ATOM 1041 CB GLU A 68 4.326 -7.531 8.805 1.00 0.68 C ATOM 1042 CG GLU A 68 5.812 -7.855 8.586 1.00 1.75 C ATOM 1043 CD GLU A 68 6.141 -9.308 8.897 1.00 2.34 C ATOM 1044 OE1 GLU A 68 5.215 -10.065 9.271 1.00 2.88 O ATOM 1045 OE2 GLU A 68 7.280 -9.729 8.589 1.00 3.44 O ATOM 0 H GLU A 68 2.066 -6.552 9.058 1.00 0.47 H new ATOM 0 HA GLU A 68 4.701 -5.469 8.448 1.00 0.52 H new ATOM 0 HB2 GLU A 68 4.114 -7.507 9.874 1.00 0.68 H new ATOM 0 HB3 GLU A 68 3.715 -8.326 8.377 1.00 0.68 H new ATOM 0 HG2 GLU A 68 6.080 -7.638 7.552 1.00 1.75 H new ATOM 0 HG3 GLU A 68 6.419 -7.205 9.216 1.00 1.75 H new ATOM 1052 N ALA A 69 4.685 -5.543 5.940 1.00 0.60 N ATOM 1053 CA ALA A 69 4.683 -5.483 4.486 1.00 0.71 C ATOM 1054 C ALA A 69 5.742 -6.418 3.904 1.00 0.87 C ATOM 1055 O ALA A 69 6.700 -6.795 4.578 1.00 1.37 O ATOM 1056 CB ALA A 69 4.951 -4.043 4.043 1.00 1.17 C ATOM 0 H ALA A 69 5.406 -4.962 6.369 1.00 0.60 H new ATOM 0 HA ALA A 69 3.709 -5.805 4.118 1.00 0.71 H new ATOM 0 HB1 ALA A 69 4.951 -3.991 2.954 1.00 1.17 H new ATOM 0 HB2 ALA A 69 4.172 -3.390 4.437 1.00 1.17 H new ATOM 0 HB3 ALA A 69 5.921 -3.720 4.421 1.00 1.17 H new ATOM 1062 N SER A 70 5.588 -6.801 2.636 1.00 0.70 N ATOM 1063 CA SER A 70 6.579 -7.551 1.881 1.00 0.88 C ATOM 1064 C SER A 70 6.425 -7.198 0.401 1.00 0.79 C ATOM 1065 O SER A 70 5.392 -7.499 -0.186 1.00 0.64 O ATOM 1066 CB SER A 70 6.371 -9.052 2.116 1.00 1.00 C ATOM 1067 OG SER A 70 6.532 -9.366 3.490 1.00 1.97 O ATOM 0 H SER A 70 4.748 -6.591 2.097 1.00 0.70 H new ATOM 0 HA SER A 70 7.588 -7.296 2.206 1.00 0.88 H new ATOM 0 HB2 SER A 70 5.374 -9.343 1.785 1.00 1.00 H new ATOM 0 HB3 SER A 70 7.084 -9.622 1.521 1.00 1.00 H new ATOM 0 HG SER A 70 6.751 -8.551 3.988 1.00 1.97 H new ATOM 1073 N LEU A 71 7.426 -6.552 -0.202 1.00 0.99 N ATOM 1074 CA LEU A 71 7.429 -6.247 -1.629 1.00 0.98 C ATOM 1075 C LEU A 71 7.419 -7.563 -2.411 1.00 0.96 C ATOM 1076 O LEU A 71 8.269 -8.414 -2.155 1.00 1.50 O ATOM 1077 CB LEU A 71 8.687 -5.438 -1.996 1.00 1.34 C ATOM 1078 CG LEU A 71 8.683 -3.962 -1.555 1.00 1.13 C ATOM 1079 CD1 LEU A 71 8.747 -3.761 -0.034 1.00 2.84 C ATOM 1080 CD2 LEU A 71 9.885 -3.247 -2.183 1.00 2.12 C ATOM 0 H LEU A 71 8.258 -6.226 0.290 1.00 0.99 H new ATOM 0 HA LEU A 71 6.548 -5.655 -1.878 1.00 0.98 H new ATOM 0 HB2 LEU A 71 9.554 -5.928 -1.553 1.00 1.34 H new ATOM 0 HB3 LEU A 71 8.818 -5.475 -3.077 1.00 1.34 H new ATOM 0 HG LEU A 71 7.733 -3.548 -1.893 1.00 1.13 H new ATOM 0 HD11 LEU A 71 8.740 -2.695 0.193 1.00 2.84 H new ATOM 0 HD12 LEU A 71 7.884 -4.237 0.433 1.00 2.84 H new ATOM 0 HD13 LEU A 71 9.662 -4.208 0.354 1.00 2.84 H new ATOM 0 HD21 LEU A 71 9.888 -2.201 -1.875 1.00 2.12 H new ATOM 0 HD22 LEU A 71 10.807 -3.726 -1.852 1.00 2.12 H new ATOM 0 HD23 LEU A 71 9.816 -3.305 -3.269 1.00 2.12 H new ATOM 1092 N VAL A 72 6.479 -7.740 -3.348 1.00 0.73 N ATOM 1093 CA VAL A 72 6.399 -8.927 -4.190 1.00 0.75 C ATOM 1094 C VAL A 72 6.557 -8.561 -5.669 1.00 0.94 C ATOM 1095 O VAL A 72 5.913 -7.640 -6.172 1.00 1.99 O ATOM 1096 CB VAL A 72 5.109 -9.714 -3.901 1.00 0.80 C ATOM 1097 CG1 VAL A 72 5.138 -10.213 -2.455 1.00 0.97 C ATOM 1098 CG2 VAL A 72 3.812 -8.929 -4.142 1.00 0.98 C ATOM 0 H VAL A 72 5.749 -7.054 -3.540 1.00 0.73 H new ATOM 0 HA VAL A 72 7.230 -9.589 -3.946 1.00 0.75 H new ATOM 0 HB VAL A 72 5.094 -10.540 -4.612 1.00 0.80 H new ATOM 0 HG11 VAL A 72 4.226 -10.772 -2.244 1.00 0.97 H new ATOM 0 HG12 VAL A 72 6.002 -10.862 -2.311 1.00 0.97 H new ATOM 0 HG13 VAL A 72 5.207 -9.362 -1.778 1.00 0.97 H new ATOM 0 HG21 VAL A 72 2.955 -9.563 -3.913 1.00 0.98 H new ATOM 0 HG22 VAL A 72 3.795 -8.049 -3.499 1.00 0.98 H new ATOM 0 HG23 VAL A 72 3.764 -8.617 -5.185 1.00 0.98 H new