USER MOD reduce.3.24.130724 H: found=0, std=0, add=393, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 393 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 32 ASN : amide:sc= 0.967 K(o=1.3,f=-15!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 172:sc= 0.332 (180deg=-1) USER MOD Set 2.1: A 1 ASN N :NH3+ -169:sc= 0.418 (180deg=0.29) USER MOD Set 2.2: A 4 SER OG : rot 80:sc=4.29e-05 USER MOD Single : A 1 ASN : amide:sc= 0.244 K(o=0.24,f=-4.5!) USER MOD Single : A 2 SER OG : rot 9:sc= 0.619 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -1.07 K(o=-1.1,f=-6.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.1) USER MOD Single : A 21 MET CE :methyl 138:sc= -0.245 (180deg=-1.97) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 157:sc= 0.587 (180deg=0.171) USER MOD Single : A 29 TYR OH : rot -77:sc= 1.43 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 1.8 K(o=1.8,f=-5.3!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 18.157 -4.068 2.936 1.00 6.56 N ATOM 2 CA ASN A 1 17.409 -4.802 1.890 1.00 6.04 C ATOM 3 C ASN A 1 16.515 -5.854 2.531 1.00 5.62 C ATOM 4 O ASN A 1 16.727 -6.225 3.686 1.00 6.17 O ATOM 5 CB ASN A 1 18.380 -5.467 0.898 1.00 6.26 C ATOM 6 CG ASN A 1 19.223 -6.568 1.532 1.00 6.87 C ATOM 7 OD1 ASN A 1 19.507 -6.543 2.729 1.00 7.12 O ATOM 8 ND2 ASN A 1 19.651 -7.528 0.731 1.00 7.35 N ATOM 0 H1 ASN A 1 18.618 -3.237 2.514 1.00 6.56 H new ATOM 0 H2 ASN A 1 17.500 -3.759 3.680 1.00 6.56 H new ATOM 0 H3 ASN A 1 18.879 -4.692 3.349 1.00 6.56 H new ATOM 0 HA ASN A 1 16.788 -4.092 1.343 1.00 6.04 H new ATOM 0 HB2 ASN A 1 17.811 -5.886 0.068 1.00 6.26 H new ATOM 0 HB3 ASN A 1 19.040 -4.707 0.481 1.00 6.26 H new ATOM 0 HD21 ASN A 1 20.235 -8.278 1.101 1.00 7.35 H new ATOM 0 HD22 ASN A 1 19.397 -7.519 -0.257 1.00 7.35 H new ATOM 17 N SER A 2 15.512 -6.306 1.778 1.00 4.94 N ATOM 18 CA SER A 2 14.582 -7.338 2.233 1.00 4.85 C ATOM 19 C SER A 2 13.644 -6.783 3.304 1.00 4.69 C ATOM 20 O SER A 2 13.968 -6.785 4.495 1.00 5.30 O ATOM 21 CB SER A 2 15.341 -8.567 2.753 1.00 5.87 C ATOM 22 OG SER A 2 14.467 -9.662 2.975 1.00 6.33 O ATOM 0 H SER A 2 15.322 -5.966 0.835 1.00 4.94 H new ATOM 0 HA SER A 2 13.978 -7.652 1.382 1.00 4.85 H new ATOM 0 HB2 SER A 2 16.109 -8.853 2.034 1.00 5.87 H new ATOM 0 HB3 SER A 2 15.852 -8.314 3.682 1.00 5.87 H new ATOM 0 HG SER A 2 13.579 -9.450 2.618 1.00 6.33 H new ATOM 28 N ASP A 3 12.475 -6.321 2.857 1.00 4.10 N ATOM 29 CA ASP A 3 11.473 -5.708 3.736 1.00 4.30 C ATOM 30 C ASP A 3 12.109 -4.610 4.584 1.00 4.35 C ATOM 31 O ASP A 3 12.099 -4.650 5.817 1.00 4.55 O ATOM 32 CB ASP A 3 10.810 -6.772 4.613 1.00 4.70 C ATOM 33 CG ASP A 3 9.625 -6.240 5.404 1.00 5.28 C ATOM 34 OD1 ASP A 3 8.622 -5.821 4.783 1.00 5.68 O1- ATOM 35 OD2 ASP A 3 9.685 -6.254 6.652 1.00 5.67 O ATOM 0 H ASP A 3 12.195 -6.360 1.877 1.00 4.10 H new ATOM 0 HA ASP A 3 10.699 -5.250 3.120 1.00 4.30 H new ATOM 0 HB2 ASP A 3 10.478 -7.598 3.984 1.00 4.70 H new ATOM 0 HB3 ASP A 3 11.549 -7.176 5.305 1.00 4.70 H new ATOM 40 N SER A 4 12.687 -3.644 3.898 1.00 4.56 N ATOM 41 CA SER A 4 13.365 -2.530 4.541 1.00 4.99 C ATOM 42 C SER A 4 12.375 -1.443 4.946 1.00 4.83 C ATOM 43 O SER A 4 11.275 -1.350 4.397 1.00 5.15 O ATOM 44 CB SER A 4 14.418 -1.962 3.591 1.00 5.57 C ATOM 45 OG SER A 4 15.350 -2.968 3.231 1.00 5.93 O ATOM 0 H SER A 4 12.701 -3.607 2.879 1.00 4.56 H new ATOM 0 HA SER A 4 13.849 -2.892 5.448 1.00 4.99 H new ATOM 0 HB2 SER A 4 13.936 -1.567 2.697 1.00 5.57 H new ATOM 0 HB3 SER A 4 14.937 -1.130 4.068 1.00 5.57 H new ATOM 0 HG SER A 4 14.966 -3.534 2.529 1.00 5.93 H new ATOM 51 N GLU A 5 12.779 -0.638 5.920 1.00 4.71 N ATOM 52 CA GLU A 5 11.954 0.450 6.424 1.00 4.83 C ATOM 53 C GLU A 5 11.772 1.527 5.366 1.00 4.42 C ATOM 54 O GLU A 5 12.711 1.868 4.643 1.00 4.64 O ATOM 55 CB GLU A 5 12.594 1.067 7.663 1.00 5.47 C ATOM 56 CG GLU A 5 12.742 0.105 8.827 1.00 5.80 C ATOM 57 CD GLU A 5 13.499 0.721 9.980 1.00 6.26 C ATOM 58 OE1 GLU A 5 12.855 1.339 10.852 1.00 6.56 O ATOM 59 OE2 GLU A 5 14.739 0.582 10.027 1.00 6.55 O1- ATOM 0 H GLU A 5 13.685 -0.721 6.381 1.00 4.71 H new ATOM 0 HA GLU A 5 10.978 0.039 6.682 1.00 4.83 H new ATOM 0 HB2 GLU A 5 13.578 1.453 7.397 1.00 5.47 H new ATOM 0 HB3 GLU A 5 11.994 1.919 7.983 1.00 5.47 H new ATOM 0 HG2 GLU A 5 11.754 -0.206 9.167 1.00 5.80 H new ATOM 0 HG3 GLU A 5 13.261 -0.793 8.491 1.00 5.80 H new ATOM 66 N CYS A 6 10.573 2.070 5.294 1.00 4.12 N ATOM 67 CA CYS A 6 10.265 3.118 4.343 1.00 3.84 C ATOM 68 C CYS A 6 9.796 4.352 5.107 1.00 3.98 C ATOM 69 O CYS A 6 8.729 4.334 5.723 1.00 4.05 O ATOM 70 CB CYS A 6 9.187 2.636 3.373 1.00 3.51 C ATOM 71 SG CYS A 6 9.195 3.455 1.746 1.00 3.47 S ATOM 0 H CYS A 6 9.790 1.799 5.889 1.00 4.12 H new ATOM 0 HA CYS A 6 11.152 3.373 3.763 1.00 3.84 H new ATOM 0 HB2 CYS A 6 9.307 1.563 3.224 1.00 3.51 H new ATOM 0 HB3 CYS A 6 8.211 2.786 3.834 1.00 3.51 H new ATOM 76 N PRO A 7 10.605 5.427 5.098 1.00 4.24 N ATOM 77 CA PRO A 7 10.356 6.626 5.913 1.00 4.49 C ATOM 78 C PRO A 7 9.161 7.452 5.429 1.00 4.13 C ATOM 79 O PRO A 7 8.328 6.939 4.684 1.00 3.87 O ATOM 80 CB PRO A 7 11.655 7.420 5.775 1.00 4.95 C ATOM 81 CG PRO A 7 12.222 6.996 4.466 1.00 5.01 C ATOM 82 CD PRO A 7 11.830 5.556 4.289 1.00 4.51 C ATOM 0 HA PRO A 7 10.101 6.365 6.940 1.00 4.49 H new ATOM 0 HB2 PRO A 7 11.467 8.493 5.796 1.00 4.95 H new ATOM 0 HB3 PRO A 7 12.341 7.201 6.593 1.00 4.95 H new ATOM 0 HG2 PRO A 7 11.830 7.609 3.655 1.00 5.01 H new ATOM 0 HG3 PRO A 7 13.306 7.109 4.456 1.00 5.01 H new ATOM 0 HD2 PRO A 7 11.646 5.317 3.242 1.00 4.51 H new ATOM 0 HD3 PRO A 7 12.613 4.882 4.637 1.00 4.51 H new ATOM 90 N LEU A 8 9.106 8.732 5.810 1.00 4.29 N ATOM 91 CA LEU A 8 7.950 9.616 5.539 1.00 4.25 C ATOM 92 C LEU A 8 7.487 9.568 4.073 1.00 3.81 C ATOM 93 O LEU A 8 6.341 9.879 3.750 1.00 3.84 O ATOM 94 CB LEU A 8 8.318 11.055 5.913 1.00 4.90 C ATOM 95 CG LEU A 8 7.176 12.070 5.831 1.00 5.74 C ATOM 96 CD1 LEU A 8 6.070 11.718 6.811 1.00 6.22 C ATOM 97 CD2 LEU A 8 7.700 13.474 6.091 1.00 6.44 C ATOM 0 H LEU A 8 9.861 9.193 6.317 1.00 4.29 H new ATOM 0 HA LEU A 8 7.119 9.257 6.146 1.00 4.25 H new ATOM 0 HB2 LEU A 8 8.711 11.058 6.930 1.00 4.90 H new ATOM 0 HB3 LEU A 8 9.124 11.387 5.258 1.00 4.90 H new ATOM 0 HG LEU A 8 6.757 12.038 4.825 1.00 5.74 H new ATOM 0 HD11 LEU A 8 5.269 12.453 6.735 1.00 6.22 H new ATOM 0 HD12 LEU A 8 5.678 10.728 6.577 1.00 6.22 H new ATOM 0 HD13 LEU A 8 6.469 11.719 7.825 1.00 6.22 H new ATOM 0 HD21 LEU A 8 6.877 14.187 6.030 1.00 6.44 H new ATOM 0 HD22 LEU A 8 8.145 13.518 7.085 1.00 6.44 H new ATOM 0 HD23 LEU A 8 8.454 13.725 5.345 1.00 6.44 H new ATOM 109 N SER A 9 8.370 9.111 3.208 1.00 3.66 N ATOM 110 CA SER A 9 8.128 9.061 1.789 1.00 3.62 C ATOM 111 C SER A 9 7.070 8.017 1.491 1.00 3.27 C ATOM 112 O SER A 9 6.478 8.017 0.426 1.00 3.28 O ATOM 113 CB SER A 9 9.429 8.720 1.059 1.00 3.98 C ATOM 114 OG SER A 9 10.486 9.569 1.485 1.00 4.43 O ATOM 0 H SER A 9 9.288 8.760 3.480 1.00 3.66 H new ATOM 0 HA SER A 9 7.773 10.032 1.444 1.00 3.62 H new ATOM 0 HB2 SER A 9 9.694 7.680 1.247 1.00 3.98 H new ATOM 0 HB3 SER A 9 9.285 8.823 -0.017 1.00 3.98 H new ATOM 0 HG SER A 9 11.308 9.333 1.007 1.00 4.43 H new ATOM 120 N HIS A 10 6.816 7.134 2.456 1.00 3.23 N ATOM 121 CA HIS A 10 5.764 6.141 2.302 1.00 3.27 C ATOM 122 C HIS A 10 4.427 6.834 2.120 1.00 2.73 C ATOM 123 O HIS A 10 3.535 6.351 1.433 1.00 2.62 O ATOM 124 CB HIS A 10 5.704 5.162 3.507 1.00 4.03 C ATOM 125 CG HIS A 10 5.324 5.757 4.850 1.00 4.87 C ATOM 126 ND1 HIS A 10 4.042 6.141 5.182 1.00 5.48 N ATOM 127 CD2 HIS A 10 6.066 5.992 5.961 1.00 5.59 C ATOM 128 CE1 HIS A 10 4.019 6.588 6.422 1.00 6.39 C ATOM 129 NE2 HIS A 10 5.231 6.506 6.920 1.00 6.46 N ATOM 0 H HIS A 10 7.320 7.089 3.342 1.00 3.23 H new ATOM 0 HA HIS A 10 5.993 5.549 1.416 1.00 3.27 H new ATOM 0 HB2 HIS A 10 4.990 4.374 3.270 1.00 4.03 H new ATOM 0 HB3 HIS A 10 6.680 4.688 3.609 1.00 4.03 H new ATOM 0 HD1 HIS A 10 3.234 6.087 4.562 1.00 5.48 H new ATOM 0 HD2 HIS A 10 7.124 5.807 6.071 1.00 5.59 H new ATOM 0 HE1 HIS A 10 3.148 6.960 6.942 1.00 6.39 H new ATOM 138 N ASP A 11 4.340 7.998 2.715 1.00 2.74 N ATOM 139 CA ASP A 11 3.120 8.768 2.767 1.00 2.64 C ATOM 140 C ASP A 11 3.090 9.776 1.629 1.00 2.26 C ATOM 141 O ASP A 11 2.038 10.287 1.245 1.00 2.27 O ATOM 142 CB ASP A 11 3.105 9.435 4.129 1.00 3.46 C ATOM 143 CG ASP A 11 1.869 10.280 4.409 1.00 4.20 C ATOM 144 OD1 ASP A 11 1.803 11.434 3.926 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 0.975 9.814 5.149 1.00 4.53 O ATOM 0 H ASP A 11 5.127 8.445 3.185 1.00 2.74 H new ATOM 0 HA ASP A 11 2.232 8.148 2.643 1.00 2.64 H new ATOM 0 HB2 ASP A 11 3.184 8.665 4.897 1.00 3.46 H new ATOM 0 HB3 ASP A 11 3.989 10.067 4.219 1.00 3.46 H new ATOM 150 N GLY A 12 4.266 10.005 1.062 1.00 2.34 N ATOM 151 CA GLY A 12 4.411 10.946 -0.028 1.00 2.66 C ATOM 152 C GLY A 12 4.368 10.245 -1.365 1.00 2.53 C ATOM 153 O GLY A 12 3.854 10.776 -2.351 1.00 3.02 O ATOM 0 H GLY A 12 5.133 9.548 1.343 1.00 2.34 H new ATOM 0 HA2 GLY A 12 3.615 11.689 0.022 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.355 11.482 0.074 1.00 2.66 H new ATOM 157 N TYR A 13 4.909 9.033 -1.389 1.00 2.32 N ATOM 158 CA TYR A 13 4.922 8.210 -2.590 1.00 2.71 C ATOM 159 C TYR A 13 3.505 7.804 -2.963 1.00 2.33 C ATOM 160 O TYR A 13 3.157 7.699 -4.142 1.00 2.85 O ATOM 161 CB TYR A 13 5.752 6.945 -2.349 1.00 3.18 C ATOM 162 CG TYR A 13 6.403 6.392 -3.598 1.00 3.93 C ATOM 163 CD1 TYR A 13 5.650 5.755 -4.577 1.00 4.13 C ATOM 164 CD2 TYR A 13 7.774 6.502 -3.794 1.00 4.79 C ATOM 165 CE1 TYR A 13 6.242 5.247 -5.716 1.00 4.96 C ATOM 166 CE2 TYR A 13 8.373 5.995 -4.931 1.00 5.67 C ATOM 167 CZ TYR A 13 7.604 5.370 -5.887 1.00 5.68 C ATOM 168 OH TYR A 13 8.196 4.868 -7.023 1.00 6.63 O ATOM 0 H TYR A 13 5.349 8.595 -0.580 1.00 2.32 H new ATOM 0 HA TYR A 13 5.361 8.791 -3.401 1.00 2.71 H new ATOM 0 HB2 TYR A 13 6.527 7.165 -1.614 1.00 3.18 H new ATOM 0 HB3 TYR A 13 5.110 6.178 -1.916 1.00 3.18 H new ATOM 0 HD1 TYR A 13 4.583 5.656 -4.444 1.00 4.13 H new ATOM 0 HD2 TYR A 13 8.381 6.991 -3.046 1.00 4.79 H new ATOM 0 HE1 TYR A 13 5.642 4.756 -6.468 1.00 4.96 H new ATOM 0 HE2 TYR A 13 9.440 6.088 -5.069 1.00 5.67 H new ATOM 0 HH TYR A 13 9.161 5.037 -6.991 1.00 6.63 H new ATOM 178 N CYS A 14 2.687 7.593 -1.947 1.00 1.67 N ATOM 179 CA CYS A 14 1.375 7.007 -2.128 1.00 1.32 C ATOM 180 C CYS A 14 0.260 8.020 -1.877 1.00 1.16 C ATOM 181 O CYS A 14 0.492 9.224 -1.970 1.00 1.33 O ATOM 182 CB CYS A 14 1.259 5.794 -1.221 1.00 1.13 C ATOM 183 SG CYS A 14 2.352 4.426 -1.729 1.00 1.50 S ATOM 0 H CYS A 14 2.914 7.822 -0.979 1.00 1.67 H new ATOM 0 HA CYS A 14 1.259 6.692 -3.165 1.00 1.32 H new ATOM 0 HB2 CYS A 14 1.500 6.086 -0.199 1.00 1.13 H new ATOM 0 HB3 CYS A 14 0.226 5.446 -1.218 1.00 1.13 H new ATOM 188 N LEU A 15 -0.946 7.552 -1.557 1.00 1.00 N ATOM 189 CA LEU A 15 -2.119 8.418 -1.616 1.00 1.03 C ATOM 190 C LEU A 15 -2.664 8.809 -0.247 1.00 0.99 C ATOM 191 O LEU A 15 -2.207 9.777 0.357 1.00 1.14 O ATOM 192 CB LEU A 15 -3.220 7.765 -2.451 1.00 1.13 C ATOM 193 CG LEU A 15 -2.821 7.413 -3.883 1.00 1.24 C ATOM 194 CD1 LEU A 15 -4.018 6.877 -4.646 1.00 1.41 C ATOM 195 CD2 LEU A 15 -2.242 8.628 -4.593 1.00 1.36 C ATOM 0 H LEU A 15 -1.134 6.595 -1.259 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.788 9.342 -2.090 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -3.547 6.855 -1.947 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -4.078 8.437 -2.483 1.00 1.13 H new ATOM 0 HG LEU A 15 -2.054 6.639 -3.846 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -3.719 6.630 -5.665 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -4.394 5.981 -4.151 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -4.802 7.634 -4.671 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -1.964 8.356 -5.611 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -2.987 9.423 -4.620 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -1.359 8.976 -4.057 1.00 1.36 H new ATOM 207 N HIS A 16 -3.610 8.030 0.266 1.00 0.93 N ATOM 208 CA HIS A 16 -4.461 8.513 1.353 1.00 1.00 C ATOM 209 C HIS A 16 -4.006 7.962 2.685 1.00 0.89 C ATOM 210 O HIS A 16 -4.771 7.874 3.645 1.00 1.07 O ATOM 211 CB HIS A 16 -5.930 8.173 1.088 1.00 1.12 C ATOM 212 CG HIS A 16 -6.879 9.194 1.652 1.00 1.52 C ATOM 213 ND1 HIS A 16 -8.123 8.884 2.161 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.757 10.541 1.762 1.00 2.25 C ATOM 215 CE1 HIS A 16 -8.719 9.992 2.563 1.00 2.38 C ATOM 216 NE2 HIS A 16 -7.913 11.008 2.329 1.00 2.63 N ATOM 0 H HIS A 16 -3.807 7.079 -0.044 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.370 9.598 1.395 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -6.090 8.091 0.013 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -6.155 7.198 1.520 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -5.907 11.134 1.459 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -9.701 10.055 3.008 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -8.117 11.985 2.537 1.00 2.63 H new ATOM 225 N ASP A 17 -2.745 7.608 2.702 1.00 0.86 N ATOM 226 CA ASP A 17 -2.049 7.172 3.901 1.00 1.00 C ATOM 227 C ASP A 17 -0.637 6.783 3.518 1.00 1.18 C ATOM 228 O ASP A 17 0.325 7.314 4.061 1.00 1.70 O ATOM 229 CB ASP A 17 -2.757 5.994 4.580 1.00 1.04 C ATOM 230 CG ASP A 17 -2.180 5.688 5.950 1.00 1.63 C ATOM 231 OD1 ASP A 17 -2.521 6.408 6.915 1.00 1.85 O1- ATOM 232 OD2 ASP A 17 -1.372 4.742 6.070 1.00 2.24 O ATOM 0 H ASP A 17 -2.156 7.613 1.869 1.00 0.86 H new ATOM 0 HA ASP A 17 -2.040 7.992 4.619 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.819 6.218 4.677 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.675 5.110 3.948 1.00 1.04 H new ATOM 237 N GLY A 18 -0.534 5.908 2.524 1.00 0.95 N ATOM 238 CA GLY A 18 0.758 5.450 2.037 1.00 1.21 C ATOM 239 C GLY A 18 1.650 4.775 3.079 1.00 1.10 C ATOM 240 O GLY A 18 1.857 5.290 4.167 1.00 1.52 O ATOM 0 H GLY A 18 -1.334 5.501 2.039 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.591 4.750 1.218 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.294 6.304 1.623 1.00 1.21 H new ATOM 244 N VAL A 19 2.224 3.649 2.678 1.00 0.91 N ATOM 245 CA VAL A 19 3.144 2.830 3.484 1.00 1.07 C ATOM 246 C VAL A 19 3.847 1.839 2.549 1.00 1.00 C ATOM 247 O VAL A 19 3.195 0.990 1.962 1.00 1.13 O ATOM 248 CB VAL A 19 2.424 2.017 4.602 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.336 0.932 5.157 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.961 2.911 5.742 1.00 1.72 C ATOM 0 H VAL A 19 2.061 3.259 1.750 1.00 0.91 H new ATOM 0 HA VAL A 19 3.842 3.509 3.973 1.00 1.07 H new ATOM 0 HB VAL A 19 1.548 1.558 4.143 1.00 1.35 H new ATOM 0 HG11 VAL A 19 2.811 0.379 5.936 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.620 0.250 4.355 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.231 1.389 5.578 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.464 2.306 6.500 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.822 3.412 6.184 1.00 1.72 H new ATOM 0 HG23 VAL A 19 1.264 3.657 5.359 1.00 1.72 H new ATOM 260 N CYS A 20 5.162 1.929 2.410 1.00 1.23 N ATOM 261 CA CYS A 20 5.865 1.114 1.425 1.00 1.28 C ATOM 262 C CYS A 20 6.664 0.014 2.099 1.00 1.34 C ATOM 263 O CYS A 20 7.484 0.279 2.972 1.00 1.82 O ATOM 264 CB CYS A 20 6.784 1.973 0.548 1.00 2.07 C ATOM 265 SG CYS A 20 7.229 3.591 1.263 1.00 2.91 S ATOM 0 H CYS A 20 5.759 2.549 2.958 1.00 1.23 H new ATOM 0 HA CYS A 20 5.112 0.654 0.785 1.00 1.28 H new ATOM 0 HB2 CYS A 20 7.699 1.415 0.349 1.00 2.07 H new ATOM 0 HB3 CYS A 20 6.296 2.138 -0.413 1.00 2.07 H new ATOM 270 N MET A 21 6.415 -1.224 1.701 1.00 1.32 N ATOM 271 CA MET A 21 7.124 -2.346 2.284 1.00 1.75 C ATOM 272 C MET A 21 7.017 -3.602 1.411 1.00 1.74 C ATOM 273 O MET A 21 5.943 -4.180 1.257 1.00 2.02 O ATOM 274 CB MET A 21 6.604 -2.610 3.704 1.00 2.51 C ATOM 275 CG MET A 21 5.122 -2.958 3.781 1.00 2.82 C ATOM 276 SD MET A 21 4.602 -3.441 5.440 1.00 3.92 S ATOM 277 CE MET A 21 5.030 -1.974 6.376 1.00 4.71 C ATOM 0 H MET A 21 5.734 -1.473 0.984 1.00 1.32 H new ATOM 0 HA MET A 21 8.182 -2.090 2.339 1.00 1.75 H new ATOM 0 HB2 MET A 21 7.179 -3.426 4.142 1.00 2.51 H new ATOM 0 HB3 MET A 21 6.789 -1.726 4.315 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.535 -2.099 3.457 1.00 2.82 H new ATOM 0 HG3 MET A 21 4.908 -3.771 3.087 1.00 2.82 H new ATOM 0 HE1 MET A 21 4.232 -1.748 7.083 1.00 4.71 H new ATOM 0 HE2 MET A 21 5.958 -2.148 6.920 1.00 4.71 H new ATOM 0 HE3 MET A 21 5.161 -1.133 5.695 1.00 4.71 H new ATOM 287 N TYR A 22 8.136 -3.965 0.794 1.00 1.83 N ATOM 288 CA TYR A 22 8.300 -5.227 0.110 1.00 2.13 C ATOM 289 C TYR A 22 9.744 -5.323 -0.346 1.00 2.14 C ATOM 290 O TYR A 22 10.353 -6.382 -0.273 1.00 2.40 O ATOM 291 CB TYR A 22 7.338 -5.350 -1.070 1.00 2.71 C ATOM 292 CG TYR A 22 6.898 -6.765 -1.377 1.00 3.84 C ATOM 293 CD1 TYR A 22 7.454 -7.856 -0.717 1.00 4.63 C ATOM 294 CD2 TYR A 22 5.923 -7.011 -2.334 1.00 4.47 C ATOM 295 CE1 TYR A 22 7.049 -9.147 -1.000 1.00 5.78 C ATOM 296 CE2 TYR A 22 5.510 -8.297 -2.623 1.00 5.70 C ATOM 297 CZ TYR A 22 6.078 -9.362 -1.957 1.00 6.28 C ATOM 298 OH TYR A 22 5.674 -10.645 -2.251 1.00 7.53 O ATOM 0 H TYR A 22 8.966 -3.374 0.759 1.00 1.83 H new ATOM 0 HA TYR A 22 8.065 -6.049 0.786 1.00 2.13 H new ATOM 0 HB2 TYR A 22 6.455 -4.744 -0.867 1.00 2.71 H new ATOM 0 HB3 TYR A 22 7.815 -4.931 -1.956 1.00 2.71 H new ATOM 0 HD1 TYR A 22 8.216 -7.691 0.030 1.00 4.63 H new ATOM 0 HD2 TYR A 22 5.479 -6.181 -2.863 1.00 4.47 H new ATOM 0 HE1 TYR A 22 7.490 -9.982 -0.476 1.00 5.78 H new ATOM 0 HE2 TYR A 22 4.746 -8.467 -3.367 1.00 5.70 H new ATOM 0 HH TYR A 22 4.983 -10.619 -2.946 1.00 7.53 H new ATOM 308 N ILE A 23 10.249 -4.179 -0.822 1.00 2.41 N ATOM 309 CA ILE A 23 11.653 -3.962 -1.220 1.00 2.77 C ATOM 310 C ILE A 23 12.619 -5.024 -0.704 1.00 2.70 C ATOM 311 O ILE A 23 13.155 -4.938 0.398 1.00 3.19 O ATOM 312 CB ILE A 23 12.148 -2.566 -0.786 1.00 3.44 C ATOM 313 CG1 ILE A 23 11.641 -2.235 0.620 1.00 3.72 C ATOM 314 CG2 ILE A 23 11.700 -1.506 -1.786 1.00 4.09 C ATOM 315 CD1 ILE A 23 11.998 -0.843 1.094 1.00 4.45 C ATOM 0 H ILE A 23 9.674 -3.346 -0.947 1.00 2.41 H new ATOM 0 HA ILE A 23 11.650 -4.037 -2.307 1.00 2.77 H new ATOM 0 HB ILE A 23 13.238 -2.574 -0.764 1.00 3.44 H new ATOM 0 HG12 ILE A 23 10.557 -2.347 0.639 1.00 3.72 H new ATOM 0 HG13 ILE A 23 12.049 -2.962 1.322 1.00 3.72 H new ATOM 0 HG21 ILE A 23 12.058 -0.528 -1.464 1.00 4.09 H new ATOM 0 HG22 ILE A 23 12.110 -1.737 -2.769 1.00 4.09 H new ATOM 0 HG23 ILE A 23 10.611 -1.494 -1.841 1.00 4.09 H new ATOM 0 HD11 ILE A 23 11.603 -0.688 2.098 1.00 4.45 H new ATOM 0 HD12 ILE A 23 13.082 -0.731 1.110 1.00 4.45 H new ATOM 0 HD13 ILE A 23 11.567 -0.106 0.416 1.00 4.45 H new ATOM 327 N GLU A 24 12.832 -6.018 -1.541 1.00 2.60 N ATOM 328 CA GLU A 24 13.687 -7.147 -1.224 1.00 3.07 C ATOM 329 C GLU A 24 15.028 -7.032 -1.920 1.00 3.27 C ATOM 330 O GLU A 24 15.892 -7.887 -1.736 1.00 3.87 O ATOM 331 CB GLU A 24 13.006 -8.423 -1.699 1.00 3.33 C ATOM 332 CG GLU A 24 11.931 -8.925 -0.763 1.00 3.38 C ATOM 333 CD GLU A 24 12.514 -9.561 0.478 1.00 4.16 C ATOM 334 OE1 GLU A 24 13.334 -10.491 0.338 1.00 4.58 O1- ATOM 335 OE2 GLU A 24 12.177 -9.130 1.595 1.00 4.66 O ATOM 0 H GLU A 24 12.413 -6.067 -2.470 1.00 2.60 H new ATOM 0 HA GLU A 24 13.852 -7.164 -0.147 1.00 3.07 H new ATOM 0 HB2 GLU A 24 12.566 -8.245 -2.680 1.00 3.33 H new ATOM 0 HB3 GLU A 24 13.759 -9.201 -1.823 1.00 3.33 H new ATOM 0 HG2 GLU A 24 11.284 -8.096 -0.476 1.00 3.38 H new ATOM 0 HG3 GLU A 24 11.307 -9.651 -1.284 1.00 3.38 H new ATOM 342 N ALA A 25 15.181 -5.974 -2.724 1.00 3.00 N ATOM 343 CA ALA A 25 16.267 -5.872 -3.698 1.00 3.24 C ATOM 344 C ALA A 25 15.985 -6.858 -4.816 1.00 3.22 C ATOM 345 O ALA A 25 16.826 -7.147 -5.660 1.00 3.55 O ATOM 346 CB ALA A 25 17.639 -6.106 -3.074 1.00 3.60 C ATOM 0 H ALA A 25 14.556 -5.168 -2.716 1.00 3.00 H new ATOM 0 HA ALA A 25 16.301 -4.856 -4.092 1.00 3.24 H new ATOM 0 HB1 ALA A 25 18.408 -6.018 -3.842 1.00 3.60 H new ATOM 0 HB2 ALA A 25 17.817 -5.363 -2.296 1.00 3.60 H new ATOM 0 HB3 ALA A 25 17.675 -7.104 -2.637 1.00 3.60 H new ATOM 352 N LEU A 26 14.757 -7.358 -4.792 1.00 2.95 N ATOM 353 CA LEU A 26 14.234 -8.240 -5.809 1.00 3.07 C ATOM 354 C LEU A 26 13.163 -7.480 -6.540 1.00 2.88 C ATOM 355 O LEU A 26 12.333 -8.049 -7.247 1.00 3.06 O ATOM 356 CB LEU A 26 13.655 -9.514 -5.187 1.00 3.16 C ATOM 357 CG LEU A 26 14.639 -10.340 -4.353 1.00 3.58 C ATOM 358 CD1 LEU A 26 13.942 -11.545 -3.742 1.00 3.83 C ATOM 359 CD2 LEU A 26 15.822 -10.782 -5.204 1.00 4.03 C ATOM 0 H LEU A 26 14.089 -7.154 -4.048 1.00 2.95 H new ATOM 0 HA LEU A 26 15.028 -8.550 -6.489 1.00 3.07 H new ATOM 0 HB2 LEU A 26 12.810 -9.239 -4.555 1.00 3.16 H new ATOM 0 HB3 LEU A 26 13.264 -10.144 -5.986 1.00 3.16 H new ATOM 0 HG LEU A 26 15.013 -9.713 -3.544 1.00 3.58 H new ATOM 0 HD11 LEU A 26 14.657 -12.119 -3.153 1.00 3.83 H new ATOM 0 HD12 LEU A 26 13.130 -11.208 -3.098 1.00 3.83 H new ATOM 0 HD13 LEU A 26 13.538 -12.173 -4.536 1.00 3.83 H new ATOM 0 HD21 LEU A 26 16.510 -11.367 -4.594 1.00 4.03 H new ATOM 0 HD22 LEU A 26 15.465 -11.391 -6.035 1.00 4.03 H new ATOM 0 HD23 LEU A 26 16.339 -9.904 -5.593 1.00 4.03 H new ATOM 371 N ASP A 27 13.163 -6.181 -6.268 1.00 2.65 N ATOM 372 CA ASP A 27 12.330 -5.222 -6.971 1.00 2.62 C ATOM 373 C ASP A 27 10.918 -5.350 -6.474 1.00 2.33 C ATOM 374 O ASP A 27 9.962 -5.524 -7.228 1.00 2.57 O ATOM 375 CB ASP A 27 12.426 -5.435 -8.467 1.00 3.12 C ATOM 376 CG ASP A 27 12.137 -4.173 -9.251 1.00 3.46 C ATOM 377 OD1 ASP A 27 13.043 -3.324 -9.383 1.00 3.76 O ATOM 378 OD2 ASP A 27 10.994 -4.030 -9.736 1.00 3.65 O1- ATOM 0 H ASP A 27 13.748 -5.763 -5.545 1.00 2.65 H new ATOM 0 HA ASP A 27 12.676 -4.208 -6.773 1.00 2.62 H new ATOM 0 HB2 ASP A 27 13.425 -5.793 -8.717 1.00 3.12 H new ATOM 0 HB3 ASP A 27 11.724 -6.214 -8.766 1.00 3.12 H new ATOM 383 N LYS A 28 10.825 -5.305 -5.169 1.00 1.95 N ATOM 384 CA LYS A 28 9.569 -5.436 -4.472 1.00 1.76 C ATOM 385 C LYS A 28 9.087 -4.086 -3.981 1.00 1.52 C ATOM 386 O LYS A 28 9.891 -3.244 -3.589 1.00 1.65 O ATOM 387 CB LYS A 28 9.768 -6.381 -3.297 1.00 1.84 C ATOM 388 CG LYS A 28 9.898 -7.854 -3.679 1.00 2.30 C ATOM 389 CD LYS A 28 8.647 -8.424 -4.350 1.00 2.89 C ATOM 390 CE LYS A 28 8.540 -8.074 -5.833 1.00 3.26 C ATOM 391 NZ LYS A 28 9.632 -8.675 -6.647 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.628 -5.175 -4.553 1.00 1.95 H new ATOM 0 HA LYS A 28 8.814 -5.834 -5.150 1.00 1.76 H new ATOM 0 HB2 LYS A 28 10.664 -6.080 -2.754 1.00 1.84 H new ATOM 0 HB3 LYS A 28 8.927 -6.270 -2.612 1.00 1.84 H new ATOM 0 HG2 LYS A 28 10.747 -7.973 -4.352 1.00 2.30 H new ATOM 0 HG3 LYS A 28 10.117 -8.435 -2.783 1.00 2.30 H new ATOM 0 HD2 LYS A 28 8.647 -9.508 -4.239 1.00 2.89 H new ATOM 0 HD3 LYS A 28 7.764 -8.051 -3.832 1.00 2.89 H new ATOM 0 HE2 LYS A 28 7.578 -8.417 -6.214 1.00 3.26 H new ATOM 0 HE3 LYS A 28 8.561 -6.990 -5.948 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 9.325 -8.750 -7.638 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 10.478 -8.073 -6.591 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 9.856 -9.623 -6.282 1.00 3.89 H new ATOM 405 N TYR A 29 7.780 -3.882 -4.004 1.00 1.44 N ATOM 406 CA TYR A 29 7.192 -2.645 -3.530 1.00 1.40 C ATOM 407 C TYR A 29 5.689 -2.813 -3.347 1.00 1.23 C ATOM 408 O TYR A 29 4.938 -2.842 -4.318 1.00 1.40 O ATOM 409 CB TYR A 29 7.470 -1.498 -4.505 1.00 1.87 C ATOM 410 CG TYR A 29 7.125 -0.139 -3.940 1.00 2.22 C ATOM 411 CD1 TYR A 29 5.851 0.399 -4.087 1.00 2.66 C ATOM 412 CD2 TYR A 29 8.074 0.599 -3.247 1.00 2.79 C ATOM 413 CE1 TYR A 29 5.535 1.633 -3.556 1.00 3.59 C ATOM 414 CE2 TYR A 29 7.765 1.835 -2.716 1.00 3.55 C ATOM 415 CZ TYR A 29 6.496 2.345 -2.872 1.00 3.95 C ATOM 416 OH TYR A 29 6.185 3.566 -2.329 1.00 4.98 O ATOM 0 H TYR A 29 7.104 -4.564 -4.349 1.00 1.44 H new ATOM 0 HA TYR A 29 7.646 -2.401 -2.570 1.00 1.40 H new ATOM 0 HB2 TYR A 29 8.524 -1.512 -4.782 1.00 1.87 H new ATOM 0 HB3 TYR A 29 6.899 -1.660 -5.419 1.00 1.87 H new ATOM 0 HD1 TYR A 29 5.098 -0.157 -4.625 1.00 2.66 H new ATOM 0 HD2 TYR A 29 9.070 0.200 -3.121 1.00 2.79 H new ATOM 0 HE1 TYR A 29 4.541 2.038 -3.676 1.00 3.59 H new ATOM 0 HE2 TYR A 29 8.515 2.399 -2.181 1.00 3.55 H new ATOM 0 HH TYR A 29 6.169 4.244 -3.036 1.00 4.98 H new ATOM 426 N ALA A 30 5.260 -2.940 -2.104 1.00 1.14 N ATOM 427 CA ALA A 30 3.847 -2.931 -1.785 1.00 1.14 C ATOM 428 C ALA A 30 3.546 -1.700 -0.951 1.00 1.02 C ATOM 429 O ALA A 30 4.326 -1.352 -0.065 1.00 1.19 O ATOM 430 CB ALA A 30 3.453 -4.201 -1.042 1.00 1.34 C ATOM 0 H ALA A 30 5.874 -3.051 -1.297 1.00 1.14 H new ATOM 0 HA ALA A 30 3.263 -2.899 -2.705 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.388 -4.173 -0.813 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.667 -5.069 -1.666 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.022 -4.272 -0.115 1.00 1.34 H new ATOM 436 N CYS A 31 2.448 -1.025 -1.246 1.00 0.92 N ATOM 437 CA CYS A 31 2.102 0.169 -0.506 1.00 0.90 C ATOM 438 C CYS A 31 0.730 0.031 0.120 1.00 0.99 C ATOM 439 O CYS A 31 -0.208 -0.488 -0.495 1.00 1.26 O ATOM 440 CB CYS A 31 2.168 1.418 -1.377 1.00 1.07 C ATOM 441 SG CYS A 31 1.909 2.948 -0.424 1.00 1.33 S ATOM 0 H CYS A 31 1.791 -1.281 -1.983 1.00 0.92 H new ATOM 0 HA CYS A 31 2.841 0.284 0.287 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.139 1.462 -1.871 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.414 1.350 -2.161 1.00 1.07 H new ATOM 446 N ASN A 32 0.626 0.500 1.344 1.00 0.95 N ATOM 447 CA ASN A 32 -0.556 0.297 2.146 1.00 1.09 C ATOM 448 C ASN A 32 -1.111 1.620 2.642 1.00 1.04 C ATOM 449 O ASN A 32 -0.528 2.265 3.506 1.00 1.34 O ATOM 450 CB ASN A 32 -0.190 -0.603 3.316 1.00 1.42 C ATOM 451 CG ASN A 32 -1.407 -1.190 3.999 1.00 2.05 C ATOM 452 OD1 ASN A 32 -2.464 -1.337 3.386 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.261 -1.551 5.265 1.00 2.56 N ATOM 0 H ASN A 32 1.360 1.033 1.810 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.332 -0.173 1.542 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.449 -1.412 2.962 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.390 -0.033 4.041 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.043 -1.969 5.770 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -0.367 -1.411 5.735 1.00 2.56 H new ATOM 460 N CYS A 33 -2.227 2.031 2.069 1.00 0.88 N ATOM 461 CA CYS A 33 -2.888 3.256 2.479 1.00 0.89 C ATOM 462 C CYS A 33 -3.944 2.974 3.538 1.00 0.89 C ATOM 463 O CYS A 33 -3.678 3.037 4.732 1.00 1.13 O ATOM 464 CB CYS A 33 -3.547 3.952 1.280 1.00 0.87 C ATOM 465 SG CYS A 33 -2.402 4.821 0.158 1.00 1.43 S ATOM 0 H CYS A 33 -2.697 1.531 1.314 1.00 0.88 H new ATOM 0 HA CYS A 33 -2.126 3.913 2.899 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -4.097 3.207 0.705 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -4.278 4.669 1.654 1.00 0.87 H new ATOM 470 N VAL A 34 -5.130 2.624 3.087 1.00 0.73 N ATOM 471 CA VAL A 34 -6.269 2.501 3.968 1.00 0.74 C ATOM 472 C VAL A 34 -7.219 1.450 3.416 1.00 0.62 C ATOM 473 O VAL A 34 -7.173 1.145 2.221 1.00 0.58 O ATOM 474 CB VAL A 34 -6.984 3.869 4.084 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.731 4.210 2.802 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.914 3.906 5.288 1.00 1.02 C ATOM 0 H VAL A 34 -5.330 2.419 2.108 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.939 2.194 4.960 1.00 0.74 H new ATOM 0 HB VAL A 34 -6.218 4.630 4.235 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -8.223 5.176 2.914 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -7.027 4.255 1.972 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.479 3.443 2.602 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.401 4.880 5.342 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.670 3.127 5.188 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.338 3.738 6.198 1.00 1.02 H new ATOM 486 N VAL A 35 -8.043 0.868 4.279 1.00 0.62 N ATOM 487 CA VAL A 35 -9.039 -0.097 3.843 1.00 0.58 C ATOM 488 C VAL A 35 -10.115 0.592 2.997 1.00 0.56 C ATOM 489 O VAL A 35 -11.207 0.927 3.452 1.00 0.91 O ATOM 490 CB VAL A 35 -9.651 -0.886 5.028 1.00 0.67 C ATOM 491 CG1 VAL A 35 -8.562 -1.635 5.778 1.00 1.16 C ATOM 492 CG2 VAL A 35 -10.400 0.019 5.996 1.00 1.28 C ATOM 0 H VAL A 35 -8.040 1.049 5.283 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.536 -0.835 3.217 1.00 0.58 H new ATOM 0 HB VAL A 35 -10.367 -1.592 4.607 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -9.005 -2.185 6.608 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -8.069 -2.333 5.102 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.831 -0.924 6.163 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.811 -0.579 6.809 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -9.715 0.763 6.403 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -11.211 0.522 5.470 1.00 1.28 H new ATOM 502 N GLY A 36 -9.765 0.791 1.744 1.00 0.47 N ATOM 503 CA GLY A 36 -10.584 1.560 0.833 1.00 0.50 C ATOM 504 C GLY A 36 -9.782 1.959 -0.382 1.00 0.53 C ATOM 505 O GLY A 36 -10.331 2.310 -1.426 1.00 0.62 O ATOM 0 H GLY A 36 -8.908 0.425 1.330 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.451 0.973 0.529 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -10.962 2.450 1.336 1.00 0.50 H new ATOM 509 N TYR A 37 -8.461 1.891 -0.234 1.00 0.54 N ATOM 510 CA TYR A 37 -7.541 2.119 -1.339 1.00 0.60 C ATOM 511 C TYR A 37 -6.380 1.132 -1.283 1.00 0.57 C ATOM 512 O TYR A 37 -5.495 1.257 -0.436 1.00 0.65 O ATOM 513 CB TYR A 37 -6.985 3.546 -1.303 1.00 0.75 C ATOM 514 CG TYR A 37 -7.983 4.619 -1.669 1.00 0.83 C ATOM 515 CD1 TYR A 37 -8.302 4.878 -2.995 1.00 0.99 C ATOM 516 CD2 TYR A 37 -8.619 5.367 -0.684 1.00 0.83 C ATOM 517 CE1 TYR A 37 -9.220 5.851 -3.332 1.00 1.13 C ATOM 518 CE2 TYR A 37 -9.540 6.343 -1.015 1.00 0.94 C ATOM 519 CZ TYR A 37 -9.807 6.607 -2.345 1.00 1.09 C ATOM 520 OH TYR A 37 -10.756 7.549 -2.674 1.00 1.24 O ATOM 0 H TYR A 37 -8.003 1.677 0.652 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.098 1.975 -2.265 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -6.604 3.748 -0.302 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.137 3.609 -1.985 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -7.823 4.307 -3.777 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.390 5.182 0.355 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -9.477 6.018 -4.368 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.048 6.896 -0.239 1.00 0.94 H new ATOM 0 HH TYR A 37 -11.071 7.994 -1.860 1.00 1.24 H new ATOM 530 N ILE A 38 -6.396 0.129 -2.156 1.00 0.54 N ATOM 531 CA ILE A 38 -5.235 -0.730 -2.328 1.00 0.58 C ATOM 532 C ILE A 38 -5.151 -1.242 -3.771 1.00 0.67 C ATOM 533 O ILE A 38 -6.027 -1.930 -4.253 1.00 0.80 O ATOM 534 CB ILE A 38 -5.200 -1.882 -1.279 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.754 -2.166 -0.851 1.00 0.91 C ATOM 536 CG2 ILE A 38 -5.877 -3.157 -1.765 1.00 1.04 C ATOM 537 CD1 ILE A 38 -2.847 -2.652 -1.963 1.00 1.42 C ATOM 0 H ILE A 38 -7.193 -0.105 -2.748 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.342 -0.133 -2.143 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.774 -1.540 -0.418 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.330 -1.256 -0.427 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.765 -2.913 -0.057 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -5.818 -3.919 -0.988 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -6.923 -2.950 -1.991 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -5.375 -3.515 -2.664 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -1.847 -2.826 -1.567 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.241 -3.581 -2.374 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -2.800 -1.899 -2.749 1.00 1.42 H new ATOM 549 N GLY A 39 -4.147 -0.778 -4.493 1.00 0.67 N ATOM 550 CA GLY A 39 -3.934 -1.230 -5.852 1.00 0.81 C ATOM 551 C GLY A 39 -2.597 -0.763 -6.374 1.00 0.74 C ATOM 552 O GLY A 39 -2.448 0.422 -6.672 1.00 0.68 O ATOM 0 H GLY A 39 -3.470 -0.091 -4.161 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -3.983 -2.318 -5.889 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -4.731 -0.853 -6.493 1.00 0.81 H new ATOM 556 N GLU A 40 -1.630 -1.678 -6.448 1.00 0.85 N ATOM 557 CA GLU A 40 -0.259 -1.374 -6.862 1.00 0.84 C ATOM 558 C GLU A 40 0.454 -0.550 -5.794 1.00 0.83 C ATOM 559 O GLU A 40 1.538 -0.903 -5.333 1.00 1.04 O ATOM 560 CB GLU A 40 -0.248 -0.643 -8.211 1.00 0.81 C ATOM 561 CG GLU A 40 1.138 -0.249 -8.695 1.00 0.89 C ATOM 562 CD GLU A 40 1.096 0.433 -10.044 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.027 -0.276 -11.067 1.00 1.93 O ATOM 564 OE2 GLU A 40 1.129 1.681 -10.087 1.00 2.26 O1- ATOM 0 H GLU A 40 -1.778 -2.661 -6.220 1.00 0.85 H new ATOM 0 HA GLU A 40 0.278 -2.315 -6.982 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -0.715 -1.281 -8.961 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -0.861 0.255 -8.130 1.00 0.81 H new ATOM 0 HG2 GLU A 40 1.600 0.417 -7.967 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.766 -1.138 -8.758 1.00 0.89 H new ATOM 571 N ARG A 41 -0.189 0.525 -5.388 1.00 0.76 N ATOM 572 CA ARG A 41 0.367 1.454 -4.434 1.00 0.98 C ATOM 573 C ARG A 41 -0.765 2.093 -3.633 1.00 1.11 C ATOM 574 O ARG A 41 -0.790 3.289 -3.398 1.00 1.84 O ATOM 575 CB ARG A 41 1.224 2.482 -5.181 1.00 1.09 C ATOM 576 CG ARG A 41 0.519 3.166 -6.350 1.00 1.19 C ATOM 577 CD ARG A 41 -0.304 4.353 -5.882 1.00 1.09 C ATOM 578 NE ARG A 41 -0.785 5.188 -6.977 1.00 1.27 N ATOM 579 CZ ARG A 41 -0.251 6.363 -7.299 1.00 1.66 C ATOM 580 NH1 ARG A 41 0.830 6.795 -6.660 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 -0.798 7.107 -8.251 1.00 2.14 N ATOM 0 H ARG A 41 -1.121 0.778 -5.716 1.00 0.76 H new ATOM 0 HA ARG A 41 1.016 0.945 -3.721 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.552 3.245 -4.475 1.00 1.09 H new ATOM 0 HB3 ARG A 41 2.120 1.986 -5.554 1.00 1.09 H new ATOM 0 HG2 ARG A 41 1.258 3.498 -7.079 1.00 1.19 H new ATOM 0 HG3 ARG A 41 -0.128 2.450 -6.856 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -1.157 3.991 -5.308 1.00 1.09 H new ATOM 0 HD3 ARG A 41 0.299 4.961 -5.208 1.00 1.09 H new ATOM 0 HE ARG A 41 -1.576 4.852 -7.527 1.00 1.27 H new ATOM 0 HH11 ARG A 41 1.249 6.226 -5.924 1.00 2.28 H new ATOM 0 HH12 ARG A 41 1.241 7.696 -6.905 1.00 2.28 H new ATOM 0 HH21 ARG A 41 -1.631 6.779 -8.739 1.00 2.14 H new ATOM 0 HH22 ARG A 41 -0.385 8.007 -8.495 1.00 2.14 H new ATOM 595 N CYS A 42 -1.693 1.231 -3.234 1.00 0.80 N ATOM 596 CA CYS A 42 -2.909 1.592 -2.493 1.00 0.87 C ATOM 597 C CYS A 42 -3.777 2.624 -3.222 1.00 0.83 C ATOM 598 O CYS A 42 -3.620 3.826 -3.029 1.00 1.12 O ATOM 599 CB CYS A 42 -2.624 2.017 -1.034 1.00 1.23 C ATOM 600 SG CYS A 42 -1.382 3.325 -0.759 1.00 1.78 S ATOM 0 H CYS A 42 -1.624 0.230 -3.420 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.493 0.673 -2.445 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -3.563 2.348 -0.592 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -2.307 1.132 -0.483 1.00 1.23 H new ATOM 605 N GLN A 43 -4.731 2.134 -4.043 1.00 0.66 N ATOM 606 CA GLN A 43 -5.624 3.018 -4.785 1.00 0.81 C ATOM 607 C GLN A 43 -6.748 2.246 -5.476 1.00 0.77 C ATOM 608 O GLN A 43 -7.472 2.817 -6.288 1.00 0.91 O ATOM 609 CB GLN A 43 -4.852 3.815 -5.839 1.00 1.02 C ATOM 610 CG GLN A 43 -4.341 2.977 -6.998 1.00 1.32 C ATOM 611 CD GLN A 43 -3.785 3.826 -8.122 1.00 1.59 C ATOM 612 OE1 GLN A 43 -3.258 4.908 -7.892 1.00 2.23 O ATOM 613 NE2 GLN A 43 -3.899 3.343 -9.348 1.00 1.80 N ATOM 0 H GLN A 43 -4.893 1.139 -4.201 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.064 3.699 -4.056 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -5.498 4.601 -6.230 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -4.006 4.307 -5.359 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -3.565 2.300 -6.639 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -5.152 2.358 -7.381 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -4.344 2.438 -9.500 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -3.542 3.876 -10.141 1.00 1.80 H new ATOM 622 N TYR A 44 -6.911 0.957 -5.175 1.00 0.69 N ATOM 623 CA TYR A 44 -7.933 0.180 -5.854 1.00 0.80 C ATOM 624 C TYR A 44 -8.822 -0.532 -4.876 1.00 0.68 C ATOM 625 O TYR A 44 -8.607 -1.692 -4.531 1.00 0.92 O ATOM 626 CB TYR A 44 -7.331 -0.800 -6.864 1.00 1.00 C ATOM 627 CG TYR A 44 -6.937 -0.136 -8.159 1.00 1.36 C ATOM 628 CD1 TYR A 44 -7.858 0.578 -8.911 1.00 1.82 C ATOM 629 CD2 TYR A 44 -5.637 -0.239 -8.632 1.00 1.88 C ATOM 630 CE1 TYR A 44 -7.492 1.173 -10.101 1.00 2.41 C ATOM 631 CE2 TYR A 44 -5.264 0.353 -9.818 1.00 2.55 C ATOM 632 CZ TYR A 44 -6.232 1.115 -10.531 1.00 2.70 C ATOM 633 OH TYR A 44 -5.822 1.645 -11.734 1.00 3.45 O ATOM 0 H TYR A 44 -6.362 0.445 -4.484 1.00 0.69 H new ATOM 0 HA TYR A 44 -8.548 0.886 -6.413 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -6.455 -1.276 -6.424 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -8.053 -1.590 -7.071 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -8.875 0.670 -8.560 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -4.906 -0.792 -8.061 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -8.234 1.691 -10.690 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -4.259 0.242 -10.199 1.00 2.55 H new ATOM 0 HH TYR A 44 -4.861 1.492 -11.848 1.00 3.45 H new ATOM 643 N ARG A 45 -9.835 0.191 -4.440 1.00 0.61 N ATOM 644 CA ARG A 45 -10.873 -0.362 -3.606 1.00 0.65 C ATOM 645 C ARG A 45 -10.312 -0.835 -2.281 1.00 0.50 C ATOM 646 O ARG A 45 -9.163 -0.558 -1.921 1.00 0.54 O ATOM 647 CB ARG A 45 -11.560 -1.522 -4.327 1.00 0.85 C ATOM 648 CG ARG A 45 -12.201 -1.131 -5.653 1.00 1.09 C ATOM 649 CD ARG A 45 -11.226 -1.253 -6.817 1.00 1.31 C ATOM 650 NE ARG A 45 -11.027 -2.649 -7.205 1.00 2.04 N ATOM 651 CZ ARG A 45 -10.736 -3.052 -8.443 1.00 2.68 C ATOM 652 NH1 ARG A 45 -10.615 -2.172 -9.431 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -10.581 -4.344 -8.694 1.00 3.65 N ATOM 0 H ARG A 45 -9.958 1.180 -4.657 1.00 0.61 H new ATOM 0 HA ARG A 45 -11.604 0.422 -3.406 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.828 -2.310 -4.506 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -12.326 -1.941 -3.674 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -13.067 -1.766 -5.838 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -12.565 -0.105 -5.591 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -11.603 -0.687 -7.669 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -10.269 -0.811 -6.539 1.00 1.31 H new ATOM 0 HE ARG A 45 -11.117 -3.362 -6.481 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -10.745 -1.177 -9.247 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -10.392 -2.491 -10.374 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -10.684 -5.026 -7.942 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -10.358 -4.657 -9.639 1.00 3.65 H new ATOM 667 N ASP A 46 -11.122 -1.579 -1.577 1.00 0.47 N ATOM 668 CA ASP A 46 -10.829 -1.971 -0.222 1.00 0.48 C ATOM 669 C ASP A 46 -10.617 -3.460 -0.164 1.00 0.47 C ATOM 670 O ASP A 46 -11.195 -4.155 0.676 1.00 0.53 O ATOM 671 CB ASP A 46 -11.959 -1.538 0.715 1.00 0.61 C ATOM 672 CG ASP A 46 -13.247 -1.243 -0.025 1.00 1.32 C ATOM 673 OD1 ASP A 46 -13.946 -2.200 -0.415 1.00 2.02 O ATOM 674 OD2 ASP A 46 -13.571 -0.057 -0.201 1.00 1.89 O1- ATOM 0 H ASP A 46 -12.011 -1.934 -1.929 1.00 0.47 H new ATOM 0 HA ASP A 46 -9.916 -1.476 0.108 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -12.138 -2.323 1.450 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -11.649 -0.650 1.266 1.00 0.61 H new ATOM 679 N LEU A 47 -9.768 -3.938 -1.070 1.00 0.54 N ATOM 680 CA LEU A 47 -9.424 -5.353 -1.163 1.00 0.65 C ATOM 681 C LEU A 47 -8.924 -5.897 0.174 1.00 0.71 C ATOM 682 O LEU A 47 -8.909 -7.103 0.397 1.00 0.97 O ATOM 683 CB LEU A 47 -8.345 -5.563 -2.231 1.00 0.78 C ATOM 684 CG LEU A 47 -8.706 -5.095 -3.644 1.00 1.11 C ATOM 685 CD1 LEU A 47 -7.519 -5.269 -4.578 1.00 1.65 C ATOM 686 CD2 LEU A 47 -9.907 -5.860 -4.171 1.00 1.80 C ATOM 0 H LEU A 47 -9.299 -3.353 -1.762 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.329 -5.895 -1.438 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.442 -5.041 -1.915 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.102 -6.625 -2.271 1.00 0.78 H new ATOM 0 HG LEU A 47 -8.964 -4.037 -3.599 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -7.791 -4.932 -5.578 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -6.679 -4.679 -4.212 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -7.235 -6.321 -4.614 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -10.147 -5.513 -5.176 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -9.676 -6.925 -4.201 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -10.761 -5.693 -3.515 1.00 1.80 H new ATOM 698 N LYS A 48 -8.526 -5.006 1.066 1.00 0.61 N ATOM 699 CA LYS A 48 -8.023 -5.423 2.356 1.00 0.74 C ATOM 700 C LYS A 48 -9.164 -5.831 3.282 1.00 0.78 C ATOM 701 O LYS A 48 -9.286 -6.997 3.634 1.00 0.96 O ATOM 702 CB LYS A 48 -7.162 -4.325 2.998 1.00 0.76 C ATOM 703 CG LYS A 48 -7.683 -2.909 2.791 1.00 0.70 C ATOM 704 CD LYS A 48 -7.027 -2.216 1.607 1.00 0.89 C ATOM 705 CE LYS A 48 -5.736 -1.500 1.995 1.00 0.88 C ATOM 706 NZ LYS A 48 -4.735 -2.414 2.616 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.542 -3.997 0.919 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.388 -6.295 2.198 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -7.089 -4.518 4.068 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -6.152 -4.390 2.592 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -8.762 -2.941 2.638 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -7.506 -2.324 3.694 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -6.813 -2.952 0.832 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -7.724 -1.496 1.179 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.300 -1.039 1.108 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -5.968 -0.694 2.692 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -3.833 -1.911 2.736 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -5.082 -2.729 3.545 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -4.592 -3.241 2.002 1.00 1.99 H new ATOM 720 N TRP A 49 -10.001 -4.879 3.668 1.00 0.68 N ATOM 721 CA TRP A 49 -11.016 -5.146 4.672 1.00 0.79 C ATOM 722 C TRP A 49 -12.399 -5.421 4.082 1.00 0.77 C ATOM 723 O TRP A 49 -13.102 -6.312 4.543 1.00 0.93 O ATOM 724 CB TRP A 49 -11.088 -4.001 5.679 1.00 0.87 C ATOM 725 CG TRP A 49 -11.742 -4.415 6.960 1.00 1.56 C ATOM 726 CD1 TRP A 49 -11.387 -5.478 7.738 1.00 2.49 C ATOM 727 CD2 TRP A 49 -12.854 -3.795 7.612 1.00 2.15 C ATOM 728 NE1 TRP A 49 -12.214 -5.562 8.826 1.00 3.08 N ATOM 729 CE2 TRP A 49 -13.120 -4.541 8.777 1.00 2.86 C ATOM 730 CE3 TRP A 49 -13.652 -2.687 7.331 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -14.148 -4.214 9.653 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -14.672 -2.363 8.205 1.00 3.81 C ATOM 733 CH2 TRP A 49 -14.912 -3.123 9.352 1.00 4.04 C ATOM 0 H TRP A 49 -9.997 -3.926 3.305 1.00 0.68 H new ATOM 0 HA TRP A 49 -10.709 -6.061 5.179 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -10.081 -3.639 5.887 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -11.642 -3.170 5.242 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -10.572 -6.155 7.526 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -12.162 -6.273 9.556 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -13.476 -2.093 6.446 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -14.336 -4.801 10.540 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -15.295 -1.506 7.997 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -15.718 -2.842 10.014 1.00 4.04 H new ATOM 744 N TRP A 50 -12.804 -4.652 3.077 1.00 0.65 N ATOM 745 CA TRP A 50 -14.189 -4.712 2.599 1.00 0.74 C ATOM 746 C TRP A 50 -14.345 -5.649 1.406 1.00 0.74 C ATOM 747 O TRP A 50 -15.029 -6.671 1.504 1.00 0.95 O ATOM 748 CB TRP A 50 -14.700 -3.325 2.206 1.00 0.78 C ATOM 749 CG TRP A 50 -14.768 -2.327 3.320 1.00 1.19 C ATOM 750 CD1 TRP A 50 -13.769 -1.500 3.746 1.00 2.04 C ATOM 751 CD2 TRP A 50 -15.911 -2.022 4.127 1.00 1.52 C ATOM 752 NE1 TRP A 50 -14.219 -0.705 4.770 1.00 2.43 N ATOM 753 CE2 TRP A 50 -15.531 -1.007 5.022 1.00 2.06 C ATOM 754 CE3 TRP A 50 -17.217 -2.513 4.178 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -16.413 -0.470 5.958 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -18.092 -1.981 5.106 1.00 2.81 C ATOM 757 CH2 TRP A 50 -17.687 -0.969 5.985 1.00 2.86 C ATOM 0 H TRP A 50 -12.208 -3.989 2.582 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.780 -5.100 3.429 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -14.055 -2.927 1.423 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -15.695 -3.432 1.775 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -12.770 -1.475 3.337 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -13.667 -0.004 5.263 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -17.538 -3.294 3.505 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -16.103 0.311 6.637 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -19.105 -2.352 5.154 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -18.395 -0.574 6.699 1.00 2.86 H new ATOM 768 N GLU A 51 -13.708 -5.289 0.290 1.00 0.59 N ATOM 769 CA GLU A 51 -13.867 -6.001 -0.976 1.00 0.67 C ATOM 770 C GLU A 51 -13.674 -7.498 -0.807 1.00 0.78 C ATOM 771 O GLU A 51 -14.580 -8.290 -1.074 1.00 0.93 O ATOM 772 CB GLU A 51 -12.865 -5.471 -2.008 1.00 0.66 C ATOM 773 CG GLU A 51 -13.277 -4.165 -2.652 1.00 0.69 C ATOM 774 CD GLU A 51 -14.505 -4.310 -3.521 1.00 0.89 C ATOM 775 OE1 GLU A 51 -15.629 -4.171 -2.994 1.00 1.35 O1- ATOM 776 OE2 GLU A 51 -14.354 -4.567 -4.729 1.00 1.26 O ATOM 0 H GLU A 51 -13.068 -4.496 0.240 1.00 0.59 H new ATOM 0 HA GLU A 51 -14.885 -5.826 -1.324 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -11.898 -5.336 -1.524 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -12.730 -6.222 -2.787 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.471 -3.426 -1.875 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -12.452 -3.785 -3.255 1.00 0.69 H new ATOM 783 N LEU A 52 -12.496 -7.875 -0.359 1.00 0.77 N ATOM 784 CA LEU A 52 -12.147 -9.278 -0.233 1.00 0.94 C ATOM 785 C LEU A 52 -12.398 -9.761 1.182 1.00 1.07 C ATOM 786 O LEU A 52 -12.806 -10.905 1.391 1.00 1.21 O ATOM 787 CB LEU A 52 -10.682 -9.466 -0.598 1.00 0.99 C ATOM 788 CG LEU A 52 -10.273 -8.835 -1.928 1.00 0.96 C ATOM 789 CD1 LEU A 52 -8.796 -9.063 -2.199 1.00 1.11 C ATOM 790 CD2 LEU A 52 -11.110 -9.383 -3.074 1.00 1.06 C ATOM 0 H LEU A 52 -11.760 -7.229 -0.074 1.00 0.77 H new ATOM 0 HA LEU A 52 -12.769 -9.864 -0.910 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -10.066 -9.042 0.195 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -10.464 -10.533 -0.635 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.453 -7.762 -1.857 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -8.526 -8.606 -3.151 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.206 -8.614 -1.400 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -8.595 -10.133 -2.241 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -10.797 -8.917 -4.008 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -10.971 -10.462 -3.143 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -12.162 -9.164 -2.893 1.00 1.06 H new ATOM 802 N ARG A 53 -12.167 -8.860 2.131 1.00 1.07 N ATOM 803 CA ARG A 53 -12.286 -9.151 3.563 1.00 1.33 C ATOM 804 C ARG A 53 -11.235 -10.174 3.994 1.00 1.96 C ATOM 805 O ARG A 53 -11.449 -11.384 3.779 1.00 2.76 O ATOM 806 CB ARG A 53 -13.697 -9.653 3.920 1.00 1.61 C ATOM 807 CG ARG A 53 -13.884 -9.955 5.403 1.00 2.11 C ATOM 808 CD ARG A 53 -13.937 -8.688 6.240 1.00 2.68 C ATOM 809 NE ARG A 53 -15.300 -8.357 6.665 1.00 3.40 N ATOM 810 CZ ARG A 53 -15.754 -7.115 6.827 1.00 4.25 C ATOM 811 NH1 ARG A 53 -15.016 -6.076 6.457 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -16.963 -6.915 7.327 1.00 5.09 N ATOM 813 OXT ARG A 53 -10.195 -9.762 4.544 1.00 2.40 O ATOM 0 H ARG A 53 -11.890 -7.899 1.931 1.00 1.07 H new ATOM 0 HA ARG A 53 -12.113 -8.220 4.104 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -14.427 -8.903 3.616 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -13.908 -10.555 3.345 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -14.804 -10.522 5.544 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -13.065 -10.585 5.751 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -13.304 -8.810 7.119 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -13.527 -7.858 5.665 1.00 2.68 H new ATOM 0 HE ARG A 53 -15.943 -9.127 6.849 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -14.095 -6.226 6.046 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -15.370 -5.128 6.584 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -17.545 -7.711 7.588 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -17.312 -5.965 7.452 1.00 5.09 H new TER 827 ARG A 53