USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 456 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 52 MET CE :methyl 136:sc= -0.0542 (180deg=0) USER MOD Set 1.2: A 68 HIS : no HE2:sc= -0.0417 K(o=-0.096,f=-0.72) USER MOD Set 2.1: A 58 THR OG1 : rot -63:sc= 0.988 USER MOD Set 2.2: A 61 SER OG : rot -160:sc= 1.05 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.113 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -137:sc= 0.507 USER MOD Single : A 11 ASN : amide:sc= -3.4! C(o=-3.4!,f=-17!) USER MOD Single : A 18 THR OG1 : rot -25:sc= 0.186! USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.39 (180deg=-1.85!) USER MOD Single : A 26 GLN : amide:sc= -0.0249 X(o=-0.025,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0286 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.340 -6.169 5.615 1.00 0.00 N ATOM 2 CA GLY A 1 -9.319 -5.287 6.310 1.00 0.00 C ATOM 3 C GLY A 1 -10.451 -6.141 6.886 1.00 0.00 C ATOM 4 O GLY A 1 -10.492 -7.341 6.701 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.392 -6.021 6.017 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.618 -7.163 5.741 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.325 -5.940 4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.824 -4.733 7.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.721 -4.552 5.613 1.00 0.00 H new ATOM 10 N LYS A 2 -11.369 -5.532 7.584 1.00 0.00 N ATOM 11 CA LYS A 2 -12.496 -6.311 8.171 1.00 0.00 C ATOM 12 C LYS A 2 -13.774 -6.037 7.372 1.00 0.00 C ATOM 13 O LYS A 2 -13.989 -6.604 6.318 1.00 0.00 O ATOM 14 CB LYS A 2 -12.695 -5.897 9.633 1.00 0.00 C ATOM 15 CG LYS A 2 -11.628 -6.560 10.505 1.00 0.00 C ATOM 16 CD LYS A 2 -12.118 -6.622 11.953 1.00 0.00 C ATOM 17 CE LYS A 2 -11.151 -7.466 12.783 1.00 0.00 C ATOM 18 NZ LYS A 2 -11.745 -7.731 14.123 1.00 0.00 N ATOM 0 H LYS A 2 -11.388 -4.530 7.773 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.268 -7.376 8.129 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.633 -4.813 9.726 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.689 -6.189 9.972 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.416 -7.564 10.138 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.696 -5.997 10.449 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.188 -5.616 12.368 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.119 -7.053 11.991 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.943 -8.407 12.273 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.199 -6.946 12.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.087 -8.305 14.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.921 -6.829 14.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.642 -8.244 14.010 1.00 0.00 H new ATOM 32 N GLU A 3 -14.624 -5.176 7.861 1.00 0.00 N ATOM 33 CA GLU A 3 -15.885 -4.870 7.129 1.00 0.00 C ATOM 34 C GLU A 3 -15.871 -3.406 6.683 1.00 0.00 C ATOM 35 O GLU A 3 -16.845 -2.896 6.166 1.00 0.00 O ATOM 36 CB GLU A 3 -17.079 -5.110 8.055 1.00 0.00 C ATOM 37 CG GLU A 3 -18.018 -6.142 7.427 1.00 0.00 C ATOM 38 CD GLU A 3 -19.241 -6.331 8.326 1.00 0.00 C ATOM 39 OE1 GLU A 3 -19.504 -5.448 9.128 1.00 0.00 O ATOM 40 OE2 GLU A 3 -19.893 -7.353 8.199 1.00 0.00 O ATOM 0 H GLU A 3 -14.499 -4.670 8.738 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.967 -5.515 6.254 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.733 -5.462 9.027 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.613 -4.175 8.226 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.329 -5.811 6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.498 -7.091 7.297 1.00 0.00 H new ATOM 47 N CYS A 4 -14.773 -2.726 6.875 1.00 0.00 N ATOM 48 CA CYS A 4 -14.700 -1.300 6.458 1.00 0.00 C ATOM 49 C CYS A 4 -13.446 -1.091 5.610 1.00 0.00 C ATOM 50 O CYS A 4 -12.382 -1.587 5.922 1.00 0.00 O ATOM 51 CB CYS A 4 -14.644 -0.408 7.704 1.00 0.00 C ATOM 52 SG CYS A 4 -15.074 1.298 7.312 1.00 0.00 S ATOM 0 H CYS A 4 -13.925 -3.098 7.303 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.581 -1.038 5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.329 -0.793 8.460 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.643 -0.443 8.134 1.00 0.00 H new ATOM 57 N ASP A 5 -13.567 -0.365 4.538 1.00 0.00 N ATOM 58 CA ASP A 5 -12.392 -0.125 3.662 1.00 0.00 C ATOM 59 C ASP A 5 -11.865 1.289 3.914 1.00 0.00 C ATOM 60 O ASP A 5 -10.758 1.626 3.543 1.00 0.00 O ATOM 61 CB ASP A 5 -12.810 -0.288 2.199 1.00 0.00 C ATOM 62 CG ASP A 5 -11.692 -0.996 1.432 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.539 -0.688 1.686 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.009 -1.831 0.602 1.00 0.00 O ATOM 0 H ASP A 5 -14.434 0.075 4.229 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.603 -0.844 3.883 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.733 -0.864 2.134 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.011 0.687 1.755 1.00 0.00 H new ATOM 69 N CYS A 6 -12.645 2.111 4.559 1.00 0.00 N ATOM 70 CA CYS A 6 -12.187 3.498 4.857 1.00 0.00 C ATOM 71 C CYS A 6 -12.251 3.728 6.369 1.00 0.00 C ATOM 72 O CYS A 6 -12.749 2.902 7.108 1.00 0.00 O ATOM 73 CB CYS A 6 -13.088 4.506 4.144 1.00 0.00 C ATOM 74 SG CYS A 6 -14.745 4.457 4.871 1.00 0.00 S ATOM 0 H CYS A 6 -13.581 1.882 4.893 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.163 3.630 4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.670 5.509 4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.139 4.275 3.080 1.00 0.00 H new ATOM 79 N SER A 7 -11.745 4.835 6.838 1.00 0.00 N ATOM 80 CA SER A 7 -11.778 5.101 8.304 1.00 0.00 C ATOM 81 C SER A 7 -12.929 6.056 8.635 1.00 0.00 C ATOM 82 O SER A 7 -13.386 6.120 9.759 1.00 0.00 O ATOM 83 CB SER A 7 -10.452 5.733 8.731 1.00 0.00 C ATOM 84 OG SER A 7 -9.870 4.949 9.764 1.00 0.00 O ATOM 0 H SER A 7 -11.312 5.565 6.272 1.00 0.00 H new ATOM 0 HA SER A 7 -11.928 4.163 8.838 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.774 5.795 7.880 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.617 6.752 9.081 1.00 0.00 H new ATOM 0 HG SER A 7 -9.019 5.350 10.039 1.00 0.00 H new ATOM 90 N SER A 8 -13.400 6.799 7.671 1.00 0.00 N ATOM 91 CA SER A 8 -14.519 7.746 7.945 1.00 0.00 C ATOM 92 C SER A 8 -15.796 7.243 7.259 1.00 0.00 C ATOM 93 O SER A 8 -15.752 6.788 6.133 1.00 0.00 O ATOM 94 CB SER A 8 -14.161 9.128 7.397 1.00 0.00 C ATOM 95 OG SER A 8 -14.742 10.128 8.226 1.00 0.00 O ATOM 0 H SER A 8 -13.060 6.792 6.709 1.00 0.00 H new ATOM 0 HA SER A 8 -14.684 7.810 9.020 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.078 9.250 7.365 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.524 9.231 6.374 1.00 0.00 H new ATOM 0 HG SER A 8 -15.127 10.834 7.666 1.00 0.00 H new ATOM 101 N PRO A 9 -16.901 7.339 7.961 1.00 0.00 N ATOM 102 CA PRO A 9 -18.208 6.900 7.444 1.00 0.00 C ATOM 103 C PRO A 9 -18.794 7.953 6.498 1.00 0.00 C ATOM 104 O PRO A 9 -19.606 7.652 5.646 1.00 0.00 O ATOM 105 CB PRO A 9 -19.066 6.768 8.705 1.00 0.00 C ATOM 106 CG PRO A 9 -18.405 7.666 9.777 1.00 0.00 C ATOM 107 CD PRO A 9 -16.948 7.890 9.330 1.00 0.00 C ATOM 0 HA PRO A 9 -18.151 5.975 6.871 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -20.091 7.084 8.512 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -19.109 5.731 9.039 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.933 8.616 9.865 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -18.440 7.189 10.757 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -16.686 8.948 9.343 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.246 7.379 9.989 1.00 0.00 H new ATOM 115 N GLU A 10 -18.389 9.186 6.642 1.00 0.00 N ATOM 116 CA GLU A 10 -18.924 10.255 5.750 1.00 0.00 C ATOM 117 C GLU A 10 -18.065 10.339 4.484 1.00 0.00 C ATOM 118 O GLU A 10 -18.323 11.129 3.598 1.00 0.00 O ATOM 119 CB GLU A 10 -18.898 11.599 6.492 1.00 0.00 C ATOM 120 CG GLU A 10 -17.487 12.195 6.452 1.00 0.00 C ATOM 121 CD GLU A 10 -17.141 12.785 7.819 1.00 0.00 C ATOM 122 OE1 GLU A 10 -17.950 13.533 8.342 1.00 0.00 O ATOM 123 OE2 GLU A 10 -16.071 12.481 8.320 1.00 0.00 O ATOM 0 H GLU A 10 -17.712 9.499 7.338 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.951 10.021 5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -19.606 12.290 6.034 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -19.213 11.459 7.526 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.764 11.425 6.183 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.429 12.968 5.686 1.00 0.00 H new ATOM 130 N ASN A 11 -17.044 9.532 4.395 1.00 0.00 N ATOM 131 CA ASN A 11 -16.167 9.567 3.194 1.00 0.00 C ATOM 132 C ASN A 11 -16.933 8.998 1.991 1.00 0.00 C ATOM 133 O ASN A 11 -17.492 7.922 2.074 1.00 0.00 O ATOM 134 CB ASN A 11 -14.926 8.713 3.461 1.00 0.00 C ATOM 135 CG ASN A 11 -13.843 9.044 2.434 1.00 0.00 C ATOM 136 OD1 ASN A 11 -14.123 9.167 1.260 1.00 0.00 O ATOM 137 ND2 ASN A 11 -12.609 9.195 2.830 1.00 0.00 N ATOM 0 H ASN A 11 -16.780 8.849 5.105 1.00 0.00 H new ATOM 0 HA ASN A 11 -15.868 10.593 2.980 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.554 8.899 4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.182 7.655 3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.879 9.417 2.152 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.374 9.092 3.817 1.00 0.00 H new ATOM 144 N PRO A 12 -16.938 9.735 0.905 1.00 0.00 N ATOM 145 CA PRO A 12 -17.630 9.319 -0.327 1.00 0.00 C ATOM 146 C PRO A 12 -16.807 8.261 -1.065 1.00 0.00 C ATOM 147 O PRO A 12 -17.271 7.632 -1.993 1.00 0.00 O ATOM 148 CB PRO A 12 -17.721 10.613 -1.142 1.00 0.00 C ATOM 149 CG PRO A 12 -16.607 11.543 -0.610 1.00 0.00 C ATOM 150 CD PRO A 12 -16.257 11.042 0.804 1.00 0.00 C ATOM 0 HA PRO A 12 -18.606 8.870 -0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.585 10.413 -2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.701 11.076 -1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.733 11.512 -1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.947 12.578 -0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.180 10.941 0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.608 11.734 1.570 1.00 0.00 H new ATOM 158 N CYS A 13 -15.586 8.059 -0.653 1.00 0.00 N ATOM 159 CA CYS A 13 -14.728 7.042 -1.319 1.00 0.00 C ATOM 160 C CYS A 13 -15.051 5.657 -0.761 1.00 0.00 C ATOM 161 O CYS A 13 -14.494 4.659 -1.181 1.00 0.00 O ATOM 162 CB CYS A 13 -13.260 7.385 -1.063 1.00 0.00 C ATOM 163 SG CYS A 13 -12.633 8.342 -2.463 1.00 0.00 S ATOM 0 H CYS A 13 -15.145 8.557 0.120 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.916 7.041 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.161 7.957 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.676 6.473 -0.937 1.00 0.00 H new ATOM 168 N CYS A 14 -15.955 5.583 0.176 1.00 0.00 N ATOM 169 CA CYS A 14 -16.311 4.261 0.748 1.00 0.00 C ATOM 170 C CYS A 14 -17.784 4.247 1.156 1.00 0.00 C ATOM 171 O CYS A 14 -18.282 5.172 1.767 1.00 0.00 O ATOM 172 CB CYS A 14 -15.428 3.983 1.967 1.00 0.00 C ATOM 173 SG CYS A 14 -15.958 5.015 3.357 1.00 0.00 S ATOM 0 H CYS A 14 -16.459 6.379 0.567 1.00 0.00 H new ATOM 0 HA CYS A 14 -16.149 3.487 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -15.490 2.930 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.385 4.189 1.726 1.00 0.00 H new ATOM 178 N ASP A 15 -18.481 3.196 0.825 1.00 0.00 N ATOM 179 CA ASP A 15 -19.918 3.110 1.195 1.00 0.00 C ATOM 180 C ASP A 15 -20.032 2.988 2.713 1.00 0.00 C ATOM 181 O ASP A 15 -19.670 1.981 3.291 1.00 0.00 O ATOM 182 CB ASP A 15 -20.541 1.879 0.536 1.00 0.00 C ATOM 183 CG ASP A 15 -22.064 2.013 0.538 1.00 0.00 C ATOM 184 OD1 ASP A 15 -22.540 3.134 0.609 1.00 0.00 O ATOM 185 OD2 ASP A 15 -22.729 0.993 0.468 1.00 0.00 O ATOM 0 H ASP A 15 -18.116 2.393 0.314 1.00 0.00 H new ATOM 0 HA ASP A 15 -20.442 4.004 0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -20.176 1.777 -0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -20.244 0.977 1.072 1.00 0.00 H new ATOM 190 N ALA A 16 -20.528 4.007 3.363 1.00 0.00 N ATOM 191 CA ALA A 16 -20.663 3.958 4.845 1.00 0.00 C ATOM 192 C ALA A 16 -21.666 2.869 5.230 1.00 0.00 C ATOM 193 O ALA A 16 -21.525 2.213 6.242 1.00 0.00 O ATOM 194 CB ALA A 16 -21.159 5.310 5.357 1.00 0.00 C ATOM 0 H ALA A 16 -20.846 4.873 2.928 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.694 3.734 5.290 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.258 5.274 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.445 6.087 5.083 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.128 5.534 4.912 1.00 0.00 H new ATOM 200 N ALA A 17 -22.675 2.668 4.428 1.00 0.00 N ATOM 201 CA ALA A 17 -23.680 1.617 4.750 1.00 0.00 C ATOM 202 C ALA A 17 -22.947 0.311 5.060 1.00 0.00 C ATOM 203 O ALA A 17 -23.340 -0.444 5.926 1.00 0.00 O ATOM 204 CB ALA A 17 -24.608 1.413 3.552 1.00 0.00 C ATOM 0 H ALA A 17 -22.847 3.185 3.566 1.00 0.00 H new ATOM 0 HA ALA A 17 -24.272 1.922 5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -25.343 0.644 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -25.121 2.348 3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -24.022 1.102 2.687 1.00 0.00 H new ATOM 210 N THR A 18 -21.878 0.047 4.360 1.00 0.00 N ATOM 211 CA THR A 18 -21.112 -1.203 4.614 1.00 0.00 C ATOM 212 C THR A 18 -19.716 -0.843 5.130 1.00 0.00 C ATOM 213 O THR A 18 -18.971 -1.692 5.577 1.00 0.00 O ATOM 214 CB THR A 18 -20.992 -2.006 3.315 1.00 0.00 C ATOM 215 OG1 THR A 18 -20.128 -3.116 3.523 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.424 -1.114 2.210 1.00 0.00 C ATOM 0 H THR A 18 -21.503 0.644 3.623 1.00 0.00 H new ATOM 0 HA THR A 18 -21.631 -1.805 5.359 1.00 0.00 H new ATOM 0 HB THR A 18 -21.978 -2.364 3.018 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.507 -2.915 4.254 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.340 -1.687 1.287 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.089 -0.265 2.050 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.439 -0.753 2.504 1.00 0.00 H new ATOM 224 N CYS A 19 -19.356 0.414 5.076 1.00 0.00 N ATOM 225 CA CYS A 19 -18.012 0.820 5.569 1.00 0.00 C ATOM 226 C CYS A 19 -16.937 0.390 4.570 1.00 0.00 C ATOM 227 O CYS A 19 -15.763 0.605 4.779 1.00 0.00 O ATOM 228 CB CYS A 19 -17.775 0.185 6.934 1.00 0.00 C ATOM 229 SG CYS A 19 -16.963 1.405 7.977 1.00 0.00 S ATOM 0 H CYS A 19 -19.934 1.172 4.713 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.962 1.904 5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.720 -0.129 7.378 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.156 -0.707 6.838 1.00 0.00 H new ATOM 234 N LYS A 20 -17.322 -0.189 3.467 1.00 0.00 N ATOM 235 CA LYS A 20 -16.298 -0.611 2.466 1.00 0.00 C ATOM 236 C LYS A 20 -16.089 0.485 1.420 1.00 0.00 C ATOM 237 O LYS A 20 -16.761 1.497 1.417 1.00 0.00 O ATOM 238 CB LYS A 20 -16.737 -1.895 1.771 1.00 0.00 C ATOM 239 CG LYS A 20 -16.694 -3.058 2.765 1.00 0.00 C ATOM 240 CD LYS A 20 -16.150 -4.306 2.066 1.00 0.00 C ATOM 241 CE LYS A 20 -14.630 -4.199 1.940 1.00 0.00 C ATOM 242 NZ LYS A 20 -14.047 -3.827 3.261 1.00 0.00 N ATOM 0 H LYS A 20 -18.290 -0.387 3.215 1.00 0.00 H new ATOM 0 HA LYS A 20 -15.360 -0.787 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.746 -1.779 1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.084 -2.103 0.924 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -16.063 -2.800 3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -17.692 -3.253 3.156 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.417 -5.198 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.601 -4.409 1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.215 -5.148 1.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.368 -3.451 1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.097 -4.241 3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.981 -2.792 3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.655 -4.189 4.023 1.00 0.00 H new ATOM 256 N LEU A 21 -15.148 0.282 0.538 1.00 0.00 N ATOM 257 CA LEU A 21 -14.863 1.299 -0.511 1.00 0.00 C ATOM 258 C LEU A 21 -15.974 1.344 -1.533 1.00 0.00 C ATOM 259 O LEU A 21 -16.988 0.681 -1.427 1.00 0.00 O ATOM 260 CB LEU A 21 -13.615 0.910 -1.287 1.00 0.00 C ATOM 261 CG LEU A 21 -12.406 1.675 -0.759 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.201 0.740 -0.711 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.108 2.843 -1.691 1.00 0.00 C ATOM 0 H LEU A 21 -14.561 -0.551 0.500 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.751 2.257 -0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.443 -0.163 -1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.755 1.124 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.614 2.051 0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.334 1.283 -0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.418 -0.100 -0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.989 0.368 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.244 3.394 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.894 2.465 -2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.972 3.506 -1.731 1.00 0.00 H new ATOM 275 N ARG A 22 -15.736 2.090 -2.565 1.00 0.00 N ATOM 276 CA ARG A 22 -16.700 2.171 -3.671 1.00 0.00 C ATOM 277 C ARG A 22 -16.019 1.584 -4.911 1.00 0.00 C ATOM 278 O ARG A 22 -14.809 1.605 -5.020 1.00 0.00 O ATOM 279 CB ARG A 22 -17.076 3.631 -3.927 1.00 0.00 C ATOM 280 CG ARG A 22 -18.512 3.875 -3.462 1.00 0.00 C ATOM 281 CD ARG A 22 -19.018 5.196 -4.043 1.00 0.00 C ATOM 282 NE ARG A 22 -18.998 6.243 -2.984 1.00 0.00 N ATOM 283 CZ ARG A 22 -19.961 7.121 -2.915 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.131 6.773 -2.455 1.00 0.00 N ATOM 285 NH2 ARG A 22 -19.753 8.348 -3.307 1.00 0.00 N ATOM 0 H ARG A 22 -14.896 2.656 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.610 1.621 -3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.392 4.293 -3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.982 3.862 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.154 3.055 -3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -18.553 3.905 -2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -18.392 5.500 -4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.030 5.072 -4.428 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.231 6.274 -2.312 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -21.294 5.814 -2.149 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -21.883 7.460 -2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.838 8.620 -3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.505 9.035 -3.253 1.00 0.00 H new ATOM 299 N PRO A 23 -16.817 1.092 -5.809 1.00 0.00 N ATOM 300 CA PRO A 23 -16.339 0.500 -7.071 1.00 0.00 C ATOM 301 C PRO A 23 -15.672 1.560 -7.951 1.00 0.00 C ATOM 302 O PRO A 23 -15.104 1.255 -8.983 1.00 0.00 O ATOM 303 CB PRO A 23 -17.619 -0.053 -7.711 1.00 0.00 C ATOM 304 CG PRO A 23 -18.786 0.716 -7.051 1.00 0.00 C ATOM 305 CD PRO A 23 -18.274 1.105 -5.654 1.00 0.00 C ATOM 0 HA PRO A 23 -15.581 -0.270 -6.929 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.613 0.097 -8.791 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.710 -1.125 -7.539 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -19.054 1.598 -7.632 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -19.679 0.095 -6.984 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -18.637 2.088 -5.353 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.603 0.397 -4.894 1.00 0.00 H new ATOM 313 N GLY A 24 -15.717 2.800 -7.548 1.00 0.00 N ATOM 314 CA GLY A 24 -15.066 3.868 -8.355 1.00 0.00 C ATOM 315 C GLY A 24 -13.652 4.110 -7.816 1.00 0.00 C ATOM 316 O GLY A 24 -12.926 4.951 -8.306 1.00 0.00 O ATOM 0 H GLY A 24 -16.176 3.119 -6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.024 3.574 -9.404 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.650 4.787 -8.305 1.00 0.00 H new ATOM 320 N ALA A 25 -13.255 3.378 -6.805 1.00 0.00 N ATOM 321 CA ALA A 25 -11.892 3.567 -6.235 1.00 0.00 C ATOM 322 C ALA A 25 -11.393 2.242 -5.649 1.00 0.00 C ATOM 323 O ALA A 25 -12.161 1.330 -5.407 1.00 0.00 O ATOM 324 CB ALA A 25 -11.948 4.622 -5.127 1.00 0.00 C ATOM 0 H ALA A 25 -13.818 2.658 -6.352 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.212 3.896 -7.021 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.952 4.763 -4.708 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.304 5.566 -5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.628 4.290 -4.343 1.00 0.00 H new ATOM 330 N GLN A 26 -10.114 2.129 -5.417 1.00 0.00 N ATOM 331 CA GLN A 26 -9.564 0.865 -4.846 1.00 0.00 C ATOM 332 C GLN A 26 -9.181 1.096 -3.382 1.00 0.00 C ATOM 333 O GLN A 26 -8.938 0.167 -2.637 1.00 0.00 O ATOM 334 CB GLN A 26 -8.321 0.453 -5.636 1.00 0.00 C ATOM 335 CG GLN A 26 -8.538 -0.933 -6.243 1.00 0.00 C ATOM 336 CD GLN A 26 -9.226 -0.796 -7.602 1.00 0.00 C ATOM 337 OE1 GLN A 26 -10.402 -1.071 -7.731 1.00 0.00 O ATOM 338 NE2 GLN A 26 -8.536 -0.379 -8.629 1.00 0.00 N ATOM 0 H GLN A 26 -9.424 2.858 -5.598 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.315 0.077 -4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.121 1.179 -6.424 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.449 0.443 -4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.582 -1.444 -6.358 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.147 -1.542 -5.575 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.548 -0.148 -8.520 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.985 -0.284 -9.540 1.00 0.00 H new ATOM 347 N CYS A 27 -9.128 2.332 -2.969 1.00 0.00 N ATOM 348 CA CYS A 27 -8.767 2.655 -1.561 1.00 0.00 C ATOM 349 C CYS A 27 -9.406 3.992 -1.196 1.00 0.00 C ATOM 350 O CYS A 27 -9.529 4.873 -2.024 1.00 0.00 O ATOM 351 CB CYS A 27 -7.249 2.756 -1.432 1.00 0.00 C ATOM 352 SG CYS A 27 -6.580 3.563 -2.902 1.00 0.00 S ATOM 0 H CYS A 27 -9.322 3.143 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.126 1.874 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.985 3.323 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.815 1.763 -1.319 1.00 0.00 H new ATOM 357 N GLY A 28 -9.801 4.168 0.030 1.00 0.00 N ATOM 358 CA GLY A 28 -10.413 5.465 0.419 1.00 0.00 C ATOM 359 C GLY A 28 -9.321 6.357 0.977 1.00 0.00 C ATOM 360 O GLY A 28 -9.275 7.543 0.719 1.00 0.00 O ATOM 0 H GLY A 28 -9.728 3.476 0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.885 5.936 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.193 5.309 1.164 1.00 0.00 H new ATOM 364 N GLU A 29 -8.443 5.792 1.742 1.00 0.00 N ATOM 365 CA GLU A 29 -7.351 6.598 2.326 1.00 0.00 C ATOM 366 C GLU A 29 -6.103 5.723 2.497 1.00 0.00 C ATOM 367 O GLU A 29 -6.196 4.515 2.601 1.00 0.00 O ATOM 368 CB GLU A 29 -7.830 7.125 3.669 1.00 0.00 C ATOM 369 CG GLU A 29 -8.027 5.955 4.634 1.00 0.00 C ATOM 370 CD GLU A 29 -6.723 5.690 5.388 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.945 6.619 5.530 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.525 4.563 5.809 1.00 0.00 O ATOM 0 H GLU A 29 -8.435 4.802 1.989 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.090 7.433 1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.103 7.828 4.076 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.766 7.670 3.545 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.827 6.182 5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.329 5.064 4.084 1.00 0.00 H new ATOM 379 N GLY A 30 -4.938 6.314 2.525 1.00 0.00 N ATOM 380 CA GLY A 30 -3.695 5.500 2.688 1.00 0.00 C ATOM 381 C GLY A 30 -2.479 6.308 2.224 1.00 0.00 C ATOM 382 O GLY A 30 -2.609 7.373 1.656 1.00 0.00 O ATOM 0 H GLY A 30 -4.792 7.320 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.574 5.210 3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.774 4.580 2.109 1.00 0.00 H new ATOM 386 N LEU A 31 -1.295 5.807 2.467 1.00 0.00 N ATOM 387 CA LEU A 31 -0.066 6.543 2.045 1.00 0.00 C ATOM 388 C LEU A 31 0.161 6.360 0.543 1.00 0.00 C ATOM 389 O LEU A 31 0.598 7.263 -0.143 1.00 0.00 O ATOM 390 CB LEU A 31 1.148 5.995 2.801 1.00 0.00 C ATOM 391 CG LEU A 31 1.504 6.934 3.952 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.597 6.296 4.811 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.008 8.264 3.387 1.00 0.00 C ATOM 0 H LEU A 31 -1.126 4.919 2.940 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.195 7.602 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.930 4.999 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.996 5.896 2.124 1.00 0.00 H new ATOM 0 HG LEU A 31 0.620 7.112 4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.851 6.966 5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.237 5.349 5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.482 6.118 4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.262 8.935 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.893 8.088 2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.228 8.718 2.775 1.00 0.00 H new ATOM 405 N CYS A 32 -0.117 5.195 0.027 1.00 0.00 N ATOM 406 CA CYS A 32 0.099 4.954 -1.427 1.00 0.00 C ATOM 407 C CYS A 32 -1.244 4.905 -2.152 1.00 0.00 C ATOM 408 O CYS A 32 -1.440 4.119 -3.058 1.00 0.00 O ATOM 409 CB CYS A 32 0.825 3.624 -1.619 1.00 0.00 C ATOM 410 SG CYS A 32 2.601 3.870 -1.393 1.00 0.00 S ATOM 0 H CYS A 32 -0.484 4.400 0.549 1.00 0.00 H new ATOM 0 HA CYS A 32 0.700 5.765 -1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.455 2.889 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.625 3.229 -2.615 1.00 0.00 H new ATOM 415 N CYS A 33 -2.170 5.737 -1.771 1.00 0.00 N ATOM 416 CA CYS A 33 -3.490 5.727 -2.453 1.00 0.00 C ATOM 417 C CYS A 33 -3.799 7.126 -2.991 1.00 0.00 C ATOM 418 O CYS A 33 -4.132 8.030 -2.250 1.00 0.00 O ATOM 419 CB CYS A 33 -4.581 5.295 -1.473 1.00 0.00 C ATOM 420 SG CYS A 33 -6.189 5.440 -2.280 1.00 0.00 S ATOM 0 H CYS A 33 -2.070 6.420 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.460 5.020 -3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.413 4.267 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.551 5.917 -0.579 1.00 0.00 H new ATOM 425 N GLU A 34 -3.698 7.305 -4.280 1.00 0.00 N ATOM 426 CA GLU A 34 -3.989 8.634 -4.880 1.00 0.00 C ATOM 427 C GLU A 34 -5.364 8.579 -5.540 1.00 0.00 C ATOM 428 O GLU A 34 -5.684 7.645 -6.249 1.00 0.00 O ATOM 429 CB GLU A 34 -2.929 8.963 -5.933 1.00 0.00 C ATOM 430 CG GLU A 34 -3.267 10.297 -6.602 1.00 0.00 C ATOM 431 CD GLU A 34 -2.443 11.413 -5.959 1.00 0.00 C ATOM 432 OE1 GLU A 34 -1.312 11.148 -5.587 1.00 0.00 O ATOM 433 OE2 GLU A 34 -2.957 12.515 -5.850 1.00 0.00 O ATOM 0 H GLU A 34 -3.425 6.582 -4.945 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.976 9.403 -4.108 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.945 9.017 -5.468 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.886 8.171 -6.680 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.056 10.244 -7.670 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.331 10.509 -6.497 1.00 0.00 H new ATOM 440 N GLN A 35 -6.184 9.560 -5.309 1.00 0.00 N ATOM 441 CA GLN A 35 -7.539 9.542 -5.918 1.00 0.00 C ATOM 442 C GLN A 35 -8.298 8.318 -5.403 1.00 0.00 C ATOM 443 O GLN A 35 -9.122 7.749 -6.091 1.00 0.00 O ATOM 444 CB GLN A 35 -7.421 9.471 -7.443 1.00 0.00 C ATOM 445 CG GLN A 35 -6.707 10.721 -7.959 1.00 0.00 C ATOM 446 CD GLN A 35 -7.023 10.914 -9.443 1.00 0.00 C ATOM 447 OE1 GLN A 35 -6.398 10.312 -10.293 1.00 0.00 O ATOM 448 NE2 GLN A 35 -7.978 11.733 -9.794 1.00 0.00 N ATOM 0 H GLN A 35 -5.977 10.372 -4.727 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.076 10.451 -5.646 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.869 8.578 -7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.411 9.394 -7.892 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.026 11.595 -7.392 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -5.631 10.623 -7.815 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.504 12.239 -9.081 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.198 11.866 -10.781 1.00 0.00 H new ATOM 457 N CYS A 36 -8.017 7.909 -4.195 1.00 0.00 N ATOM 458 CA CYS A 36 -8.710 6.724 -3.620 1.00 0.00 C ATOM 459 C CYS A 36 -8.368 5.476 -4.437 1.00 0.00 C ATOM 460 O CYS A 36 -9.044 4.469 -4.366 1.00 0.00 O ATOM 461 CB CYS A 36 -10.218 6.960 -3.631 1.00 0.00 C ATOM 462 SG CYS A 36 -10.630 8.152 -2.336 1.00 0.00 S ATOM 0 H CYS A 36 -7.333 8.349 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.379 6.574 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.534 7.336 -4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.748 6.022 -3.464 1.00 0.00 H new ATOM 467 N LYS A 37 -7.313 5.533 -5.201 1.00 0.00 N ATOM 468 CA LYS A 37 -6.912 4.350 -6.013 1.00 0.00 C ATOM 469 C LYS A 37 -5.493 3.942 -5.628 1.00 0.00 C ATOM 470 O LYS A 37 -4.735 4.728 -5.095 1.00 0.00 O ATOM 471 CB LYS A 37 -6.958 4.704 -7.500 1.00 0.00 C ATOM 472 CG LYS A 37 -8.283 4.229 -8.099 1.00 0.00 C ATOM 473 CD LYS A 37 -8.116 4.023 -9.605 1.00 0.00 C ATOM 474 CE LYS A 37 -8.175 2.528 -9.929 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.007 2.330 -11.397 1.00 0.00 N ATOM 0 H LYS A 37 -6.710 6.350 -5.298 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.598 3.525 -5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.853 5.781 -7.631 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.123 4.236 -8.022 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.595 3.298 -7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.066 4.963 -7.906 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.901 4.553 -10.144 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.165 4.440 -9.936 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.392 1.997 -9.388 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.128 2.112 -9.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.047 1.314 -11.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.769 2.824 -11.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.087 2.713 -11.696 1.00 0.00 H new ATOM 489 N PHE A 38 -5.124 2.720 -5.884 1.00 0.00 N ATOM 490 CA PHE A 38 -3.753 2.276 -5.520 1.00 0.00 C ATOM 491 C PHE A 38 -2.738 3.018 -6.390 1.00 0.00 C ATOM 492 O PHE A 38 -2.892 3.123 -7.591 1.00 0.00 O ATOM 493 CB PHE A 38 -3.622 0.771 -5.749 1.00 0.00 C ATOM 494 CG PHE A 38 -4.308 0.025 -4.630 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.833 0.138 -3.317 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.418 -0.783 -4.906 1.00 0.00 C ATOM 497 CE1 PHE A 38 -4.469 -0.558 -2.281 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.054 -1.478 -3.870 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.579 -1.365 -2.558 1.00 0.00 C ATOM 0 H PHE A 38 -5.710 2.012 -6.328 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.565 2.495 -4.469 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.066 0.499 -6.706 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.570 0.490 -5.795 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.977 0.761 -3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.784 -0.870 -5.918 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.103 -0.472 -1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.910 -2.101 -4.083 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.069 -1.901 -1.759 1.00 0.00 H new ATOM 509 N SER A 39 -1.706 3.541 -5.790 1.00 0.00 N ATOM 510 CA SER A 39 -0.684 4.287 -6.578 1.00 0.00 C ATOM 511 C SER A 39 0.101 3.304 -7.458 1.00 0.00 C ATOM 512 O SER A 39 -0.431 2.757 -8.404 1.00 0.00 O ATOM 513 CB SER A 39 0.262 5.018 -5.622 1.00 0.00 C ATOM 514 OG SER A 39 -0.470 5.995 -4.896 1.00 0.00 O ATOM 0 H SER A 39 -1.525 3.485 -4.788 1.00 0.00 H new ATOM 0 HA SER A 39 -1.174 5.020 -7.219 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.724 4.308 -4.936 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.069 5.492 -6.181 1.00 0.00 H new ATOM 0 HG SER A 39 0.132 6.464 -4.281 1.00 0.00 H new ATOM 520 N ARG A 40 1.356 3.071 -7.171 1.00 0.00 N ATOM 521 CA ARG A 40 2.139 2.125 -8.015 1.00 0.00 C ATOM 522 C ARG A 40 3.057 1.280 -7.129 1.00 0.00 C ATOM 523 O ARG A 40 3.299 1.600 -5.982 1.00 0.00 O ATOM 524 CB ARG A 40 2.987 2.914 -9.016 1.00 0.00 C ATOM 525 CG ARG A 40 2.254 4.199 -9.409 1.00 0.00 C ATOM 526 CD ARG A 40 3.085 4.968 -10.440 1.00 0.00 C ATOM 527 NE ARG A 40 2.257 5.223 -11.652 1.00 0.00 N ATOM 528 CZ ARG A 40 1.918 4.233 -12.432 1.00 0.00 C ATOM 529 NH1 ARG A 40 0.836 3.548 -12.181 1.00 0.00 N ATOM 530 NH2 ARG A 40 2.661 3.929 -13.461 1.00 0.00 N ATOM 0 H ARG A 40 1.867 3.492 -6.395 1.00 0.00 H new ATOM 0 HA ARG A 40 1.452 1.471 -8.552 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.955 3.155 -8.577 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.180 2.308 -9.901 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.274 3.959 -9.822 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.086 4.818 -8.528 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.429 5.911 -10.016 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.974 4.396 -10.707 1.00 0.00 H new ATOM 0 HE ARG A 40 1.955 6.172 -11.872 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.257 3.787 -11.376 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.570 2.774 -12.790 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.507 4.465 -13.656 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.396 3.155 -14.071 1.00 0.00 H new ATOM 544 N ALA A 41 3.573 0.203 -7.655 1.00 0.00 N ATOM 545 CA ALA A 41 4.480 -0.664 -6.851 1.00 0.00 C ATOM 546 C ALA A 41 5.852 0.000 -6.749 1.00 0.00 C ATOM 547 O ALA A 41 6.254 0.753 -7.613 1.00 0.00 O ATOM 548 CB ALA A 41 4.620 -2.028 -7.532 1.00 0.00 C ATOM 0 H ALA A 41 3.405 -0.115 -8.610 1.00 0.00 H new ATOM 0 HA ALA A 41 4.065 -0.801 -5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.283 -2.662 -6.944 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.640 -2.499 -7.607 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.036 -1.895 -8.531 1.00 0.00 H new ATOM 554 N GLY A 42 6.573 -0.266 -5.697 1.00 0.00 N ATOM 555 CA GLY A 42 7.914 0.360 -5.542 1.00 0.00 C ATOM 556 C GLY A 42 7.736 1.853 -5.256 1.00 0.00 C ATOM 557 O GLY A 42 8.518 2.675 -5.690 1.00 0.00 O ATOM 0 H GLY A 42 6.292 -0.889 -4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.460 -0.117 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.503 0.218 -6.448 1.00 0.00 H new ATOM 561 N LYS A 43 6.708 2.209 -4.531 1.00 0.00 N ATOM 562 CA LYS A 43 6.481 3.653 -4.223 1.00 0.00 C ATOM 563 C LYS A 43 7.062 3.975 -2.842 1.00 0.00 C ATOM 564 O LYS A 43 6.711 3.365 -1.852 1.00 0.00 O ATOM 565 CB LYS A 43 4.972 3.951 -4.253 1.00 0.00 C ATOM 566 CG LYS A 43 4.639 5.131 -3.330 1.00 0.00 C ATOM 567 CD LYS A 43 5.384 6.380 -3.803 1.00 0.00 C ATOM 568 CE LYS A 43 5.120 7.529 -2.829 1.00 0.00 C ATOM 569 NZ LYS A 43 4.110 8.454 -3.417 1.00 0.00 N ATOM 0 H LYS A 43 6.019 1.567 -4.140 1.00 0.00 H new ATOM 0 HA LYS A 43 6.977 4.274 -4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.661 4.180 -5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.415 3.068 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.565 5.314 -3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.921 4.894 -2.304 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.453 6.178 -3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.055 6.655 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.761 7.138 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.046 8.067 -2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.929 9.236 -2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.470 8.836 -4.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.225 7.936 -3.591 1.00 0.00 H new ATOM 583 N ILE A 44 7.946 4.932 -2.773 1.00 0.00 N ATOM 584 CA ILE A 44 8.557 5.297 -1.466 1.00 0.00 C ATOM 585 C ILE A 44 7.487 5.837 -0.511 1.00 0.00 C ATOM 586 O ILE A 44 7.318 7.031 -0.360 1.00 0.00 O ATOM 587 CB ILE A 44 9.629 6.364 -1.687 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.240 6.754 -0.340 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.999 7.595 -2.337 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.685 5.494 0.403 1.00 0.00 C ATOM 0 H ILE A 44 8.272 5.479 -3.570 1.00 0.00 H new ATOM 0 HA ILE A 44 9.007 4.408 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 44 10.407 5.969 -2.340 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.091 7.418 -0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.511 7.302 0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.764 8.355 -2.494 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.562 7.317 -3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.221 7.993 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.120 5.772 1.363 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.824 4.846 0.569 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.428 4.964 -0.192 1.00 0.00 H new ATOM 602 N CYS A 45 6.774 4.962 0.142 1.00 0.00 N ATOM 603 CA CYS A 45 5.721 5.411 1.105 1.00 0.00 C ATOM 604 C CYS A 45 6.383 5.860 2.402 1.00 0.00 C ATOM 605 O CYS A 45 5.966 6.815 3.027 1.00 0.00 O ATOM 606 CB CYS A 45 4.770 4.259 1.425 1.00 0.00 C ATOM 607 SG CYS A 45 5.707 2.726 1.677 1.00 0.00 S ATOM 0 H CYS A 45 6.873 3.951 0.052 1.00 0.00 H new ATOM 0 HA CYS A 45 5.163 6.232 0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.192 4.492 2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.057 4.129 0.610 1.00 0.00 H new ATOM 612 N ARG A 46 7.403 5.168 2.818 1.00 0.00 N ATOM 613 CA ARG A 46 8.083 5.549 4.090 1.00 0.00 C ATOM 614 C ARG A 46 9.589 5.697 3.863 1.00 0.00 C ATOM 615 O ARG A 46 10.188 4.972 3.094 1.00 0.00 O ATOM 616 CB ARG A 46 7.834 4.464 5.140 1.00 0.00 C ATOM 617 CG ARG A 46 6.795 4.957 6.149 1.00 0.00 C ATOM 618 CD ARG A 46 7.074 4.329 7.515 1.00 0.00 C ATOM 619 NE ARG A 46 5.945 4.624 8.440 1.00 0.00 N ATOM 620 CZ ARG A 46 6.182 5.134 9.617 1.00 0.00 C ATOM 621 NH1 ARG A 46 7.145 6.002 9.771 1.00 0.00 N ATOM 622 NH2 ARG A 46 5.457 4.775 10.641 1.00 0.00 N ATOM 0 H ARG A 46 7.796 4.359 2.338 1.00 0.00 H new ATOM 0 HA ARG A 46 7.682 6.502 4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.484 3.551 4.658 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.765 4.218 5.651 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.831 6.044 6.222 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.792 4.693 5.813 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.201 3.251 7.412 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.005 4.722 7.924 1.00 0.00 H new ATOM 0 HE ARG A 46 4.986 4.427 8.153 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.712 6.282 8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.330 6.401 10.692 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.705 4.096 10.521 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.642 5.173 11.562 1.00 0.00 H new ATOM 636 N ILE A 47 10.205 6.632 4.537 1.00 0.00 N ATOM 637 CA ILE A 47 11.673 6.832 4.376 1.00 0.00 C ATOM 638 C ILE A 47 12.379 6.450 5.680 1.00 0.00 C ATOM 639 O ILE A 47 11.916 6.761 6.760 1.00 0.00 O ATOM 640 CB ILE A 47 11.955 8.301 4.056 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.412 8.457 3.615 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.710 9.151 5.303 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.481 8.495 2.089 1.00 0.00 C ATOM 0 H ILE A 47 9.752 7.267 5.194 1.00 0.00 H new ATOM 0 HA ILE A 47 12.041 6.207 3.563 1.00 0.00 H new ATOM 0 HB ILE A 47 11.294 8.630 3.254 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.833 9.372 4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.009 7.629 3.996 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.911 10.198 5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.673 9.041 5.620 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.371 8.821 6.104 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.519 8.606 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.076 7.568 1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.897 9.338 1.719 1.00 0.00 H new ATOM 655 N ALA A 48 13.496 5.780 5.591 1.00 0.00 N ATOM 656 CA ALA A 48 14.225 5.380 6.830 1.00 0.00 C ATOM 657 C ALA A 48 15.052 6.561 7.344 1.00 0.00 C ATOM 658 O ALA A 48 15.672 7.276 6.583 1.00 0.00 O ATOM 659 CB ALA A 48 15.157 4.207 6.518 1.00 0.00 C ATOM 0 H ALA A 48 13.935 5.493 4.716 1.00 0.00 H new ATOM 0 HA ALA A 48 13.504 5.082 7.592 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.690 3.915 7.423 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.571 3.363 6.154 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.875 4.506 5.755 1.00 0.00 H new ATOM 665 N ARG A 49 15.070 6.768 8.633 1.00 0.00 N ATOM 666 CA ARG A 49 15.859 7.899 9.198 1.00 0.00 C ATOM 667 C ARG A 49 17.036 7.343 10.003 1.00 0.00 C ATOM 668 O ARG A 49 17.087 7.464 11.211 1.00 0.00 O ATOM 669 CB ARG A 49 14.964 8.738 10.113 1.00 0.00 C ATOM 670 CG ARG A 49 14.456 9.962 9.349 1.00 0.00 C ATOM 671 CD ARG A 49 12.934 10.051 9.481 1.00 0.00 C ATOM 672 NE ARG A 49 12.576 11.229 10.321 1.00 0.00 N ATOM 673 CZ ARG A 49 12.989 11.297 11.557 1.00 0.00 C ATOM 674 NH1 ARG A 49 12.915 10.246 12.327 1.00 0.00 N ATOM 675 NH2 ARG A 49 13.477 12.414 12.022 1.00 0.00 N ATOM 0 H ARG A 49 14.572 6.202 9.320 1.00 0.00 H new ATOM 0 HA ARG A 49 16.235 8.524 8.388 1.00 0.00 H new ATOM 0 HB2 ARG A 49 14.123 8.140 10.464 1.00 0.00 H new ATOM 0 HB3 ARG A 49 15.521 9.053 10.995 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.919 10.867 9.742 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.737 9.890 8.298 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.478 10.142 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.543 9.138 9.931 1.00 0.00 H new ATOM 0 HE ARG A 49 12.009 11.981 9.930 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.535 9.373 11.963 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.238 10.298 13.293 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.536 13.235 11.419 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.800 12.466 12.988 1.00 0.00 H new ATOM 689 N GLY A 50 17.984 6.733 9.344 1.00 0.00 N ATOM 690 CA GLY A 50 19.154 6.170 10.074 1.00 0.00 C ATOM 691 C GLY A 50 19.806 5.073 9.229 1.00 0.00 C ATOM 692 O GLY A 50 20.061 5.250 8.053 1.00 0.00 O ATOM 0 H GLY A 50 17.998 6.601 8.333 1.00 0.00 H new ATOM 0 HA2 GLY A 50 19.877 6.958 10.286 1.00 0.00 H new ATOM 0 HA3 GLY A 50 18.835 5.763 11.034 1.00 0.00 H new ATOM 696 N ASP A 51 20.079 3.941 9.818 1.00 0.00 N ATOM 697 CA ASP A 51 20.715 2.834 9.050 1.00 0.00 C ATOM 698 C ASP A 51 19.633 1.878 8.543 1.00 0.00 C ATOM 699 O ASP A 51 19.567 0.733 8.942 1.00 0.00 O ATOM 700 CB ASP A 51 21.682 2.074 9.961 1.00 0.00 C ATOM 701 CG ASP A 51 22.277 0.889 9.197 1.00 0.00 C ATOM 702 OD1 ASP A 51 22.725 1.094 8.081 1.00 0.00 O ATOM 703 OD2 ASP A 51 22.275 -0.203 9.741 1.00 0.00 O ATOM 0 H ASP A 51 19.889 3.735 10.799 1.00 0.00 H new ATOM 0 HA ASP A 51 21.262 3.246 8.202 1.00 0.00 H new ATOM 0 HB2 ASP A 51 22.477 2.738 10.300 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.160 1.722 10.851 1.00 0.00 H new ATOM 708 N MET A 52 18.781 2.341 7.668 1.00 0.00 N ATOM 709 CA MET A 52 17.703 1.460 7.138 1.00 0.00 C ATOM 710 C MET A 52 17.392 1.850 5.690 1.00 0.00 C ATOM 711 O MET A 52 17.660 2.961 5.278 1.00 0.00 O ATOM 712 CB MET A 52 16.444 1.630 7.991 1.00 0.00 C ATOM 713 CG MET A 52 16.565 0.782 9.259 1.00 0.00 C ATOM 714 SD MET A 52 17.172 1.812 10.619 1.00 0.00 S ATOM 715 CE MET A 52 17.736 0.467 11.692 1.00 0.00 C ATOM 0 H MET A 52 18.786 3.291 7.298 1.00 0.00 H new ATOM 0 HA MET A 52 18.031 0.421 7.173 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.310 2.679 8.254 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.564 1.329 7.423 1.00 0.00 H new ATOM 0 HG2 MET A 52 15.596 0.354 9.517 1.00 0.00 H new ATOM 0 HG3 MET A 52 17.246 -0.052 9.088 1.00 0.00 H new ATOM 0 HE1 MET A 52 18.714 0.716 12.105 1.00 0.00 H new ATOM 0 HE2 MET A 52 17.024 0.327 12.505 1.00 0.00 H new ATOM 0 HE3 MET A 52 17.811 -0.453 11.113 1.00 0.00 H new ATOM 725 N PRO A 53 16.831 0.920 4.961 1.00 0.00 N ATOM 726 CA PRO A 53 16.465 1.133 3.550 1.00 0.00 C ATOM 727 C PRO A 53 15.171 1.946 3.451 1.00 0.00 C ATOM 728 O PRO A 53 14.618 2.373 4.444 1.00 0.00 O ATOM 729 CB PRO A 53 16.264 -0.287 3.014 1.00 0.00 C ATOM 730 CG PRO A 53 15.969 -1.181 4.243 1.00 0.00 C ATOM 731 CD PRO A 53 16.508 -0.428 5.474 1.00 0.00 C ATOM 0 HA PRO A 53 17.215 1.691 2.990 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.439 -0.320 2.303 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.153 -0.633 2.487 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.899 -1.366 4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.453 -2.152 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.765 -0.384 6.271 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.389 -0.919 5.887 1.00 0.00 H new ATOM 739 N ASP A 54 14.685 2.166 2.260 1.00 0.00 N ATOM 740 CA ASP A 54 13.429 2.954 2.103 1.00 0.00 C ATOM 741 C ASP A 54 12.234 2.001 2.028 1.00 0.00 C ATOM 742 O ASP A 54 12.377 0.831 1.736 1.00 0.00 O ATOM 743 CB ASP A 54 13.499 3.782 0.818 1.00 0.00 C ATOM 744 CG ASP A 54 14.920 4.319 0.632 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.628 4.416 1.620 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.272 4.624 -0.495 1.00 0.00 O ATOM 0 H ASP A 54 15.102 1.835 1.390 1.00 0.00 H new ATOM 0 HA ASP A 54 13.312 3.620 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.216 3.169 -0.038 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.790 4.609 0.867 1.00 0.00 H new ATOM 751 N ASP A 55 11.053 2.496 2.285 1.00 0.00 N ATOM 752 CA ASP A 55 9.849 1.621 2.225 1.00 0.00 C ATOM 753 C ASP A 55 9.143 1.834 0.885 1.00 0.00 C ATOM 754 O ASP A 55 8.629 2.900 0.608 1.00 0.00 O ATOM 755 CB ASP A 55 8.897 1.982 3.368 1.00 0.00 C ATOM 756 CG ASP A 55 9.516 1.563 4.703 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.480 0.382 5.006 1.00 0.00 O ATOM 758 OD2 ASP A 55 10.015 2.431 5.400 1.00 0.00 O ATOM 0 H ASP A 55 10.871 3.468 2.534 1.00 0.00 H new ATOM 0 HA ASP A 55 10.147 0.577 2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.701 3.054 3.367 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.938 1.483 3.228 1.00 0.00 H new ATOM 763 N ARG A 56 9.118 0.834 0.047 1.00 0.00 N ATOM 764 CA ARG A 56 8.449 0.994 -1.276 1.00 0.00 C ATOM 765 C ARG A 56 7.139 0.202 -1.299 1.00 0.00 C ATOM 766 O ARG A 56 7.118 -0.988 -1.056 1.00 0.00 O ATOM 767 CB ARG A 56 9.373 0.477 -2.381 1.00 0.00 C ATOM 768 CG ARG A 56 10.819 0.851 -2.058 1.00 0.00 C ATOM 769 CD ARG A 56 11.638 0.872 -3.349 1.00 0.00 C ATOM 770 NE ARG A 56 12.651 -0.220 -3.311 1.00 0.00 N ATOM 771 CZ ARG A 56 13.917 0.068 -3.169 1.00 0.00 C ATOM 772 NH1 ARG A 56 14.655 0.299 -4.220 1.00 0.00 N ATOM 773 NH2 ARG A 56 14.442 0.123 -1.976 1.00 0.00 N ATOM 0 H ARG A 56 9.530 -0.083 0.220 1.00 0.00 H new ATOM 0 HA ARG A 56 8.233 2.050 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.278 -0.605 -2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.082 0.904 -3.341 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.855 1.828 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.244 0.133 -1.356 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.982 0.745 -4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.132 1.837 -3.464 1.00 0.00 H new ATOM 0 HE ARG A 56 12.356 -1.193 -3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.243 0.255 -5.152 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.644 0.524 -4.109 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.864 -0.059 -1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.431 0.348 -1.864 1.00 0.00 H new ATOM 787 N CYS A 57 6.044 0.852 -1.595 1.00 0.00 N ATOM 788 CA CYS A 57 4.736 0.128 -1.634 1.00 0.00 C ATOM 789 C CYS A 57 4.783 -0.967 -2.697 1.00 0.00 C ATOM 790 O CYS A 57 5.630 -0.962 -3.570 1.00 0.00 O ATOM 791 CB CYS A 57 3.611 1.097 -1.994 1.00 0.00 C ATOM 792 SG CYS A 57 3.232 2.139 -0.569 1.00 0.00 S ATOM 0 H CYS A 57 5.997 1.848 -1.811 1.00 0.00 H new ATOM 0 HA CYS A 57 4.553 -0.307 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.907 1.715 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.723 0.543 -2.299 1.00 0.00 H new ATOM 797 N THR A 58 3.868 -1.899 -2.629 1.00 0.00 N ATOM 798 CA THR A 58 3.838 -3.004 -3.628 1.00 0.00 C ATOM 799 C THR A 58 2.834 -2.674 -4.734 1.00 0.00 C ATOM 800 O THR A 58 2.516 -3.502 -5.564 1.00 0.00 O ATOM 801 CB THR A 58 3.419 -4.302 -2.934 1.00 0.00 C ATOM 802 OG1 THR A 58 2.003 -4.349 -2.836 1.00 0.00 O ATOM 803 CG2 THR A 58 4.034 -4.354 -1.534 1.00 0.00 C ATOM 0 H THR A 58 3.137 -1.941 -1.919 1.00 0.00 H new ATOM 0 HA THR A 58 4.829 -3.123 -4.065 1.00 0.00 H new ATOM 0 HB THR A 58 3.770 -5.156 -3.514 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.689 -3.612 -2.272 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.736 -5.278 -1.040 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.121 -4.319 -1.612 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.685 -3.502 -0.951 1.00 0.00 H new ATOM 811 N GLY A 59 2.333 -1.471 -4.754 1.00 0.00 N ATOM 812 CA GLY A 59 1.353 -1.094 -5.809 1.00 0.00 C ATOM 813 C GLY A 59 -0.047 -1.515 -5.370 1.00 0.00 C ATOM 814 O GLY A 59 -0.981 -0.744 -5.424 1.00 0.00 O ATOM 0 H GLY A 59 2.559 -0.734 -4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.384 -0.018 -5.983 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.612 -1.577 -6.751 1.00 0.00 H new ATOM 818 N GLN A 60 -0.202 -2.734 -4.930 1.00 0.00 N ATOM 819 CA GLN A 60 -1.545 -3.197 -4.483 1.00 0.00 C ATOM 820 C GLN A 60 -1.741 -2.838 -3.010 1.00 0.00 C ATOM 821 O GLN A 60 -2.740 -3.177 -2.406 1.00 0.00 O ATOM 822 CB GLN A 60 -1.645 -4.713 -4.655 1.00 0.00 C ATOM 823 CG GLN A 60 -1.394 -5.084 -6.117 1.00 0.00 C ATOM 824 CD GLN A 60 -2.710 -5.505 -6.771 1.00 0.00 C ATOM 825 OE1 GLN A 60 -2.997 -6.680 -6.885 1.00 0.00 O ATOM 826 NE2 GLN A 60 -3.530 -4.588 -7.208 1.00 0.00 N ATOM 0 H GLN A 60 0.542 -3.428 -4.861 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.315 -2.712 -5.082 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.917 -5.210 -4.014 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.631 -5.059 -4.346 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -0.966 -4.235 -6.650 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.670 -5.896 -6.178 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.289 -3.601 -7.112 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.411 -4.858 -7.645 1.00 0.00 H new ATOM 835 N SER A 61 -0.794 -2.158 -2.422 1.00 0.00 N ATOM 836 CA SER A 61 -0.930 -1.786 -0.984 1.00 0.00 C ATOM 837 C SER A 61 -1.265 -0.296 -0.865 1.00 0.00 C ATOM 838 O SER A 61 -0.619 0.544 -1.457 1.00 0.00 O ATOM 839 CB SER A 61 0.386 -2.069 -0.260 1.00 0.00 C ATOM 840 OG SER A 61 1.000 -3.217 -0.832 1.00 0.00 O ATOM 0 H SER A 61 0.065 -1.845 -2.873 1.00 0.00 H new ATOM 0 HA SER A 61 -1.730 -2.373 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.051 -1.209 -0.340 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.202 -2.232 0.802 1.00 0.00 H new ATOM 0 HG SER A 61 1.650 -3.589 -0.200 1.00 0.00 H new ATOM 846 N ALA A 62 -2.268 0.036 -0.095 1.00 0.00 N ATOM 847 CA ALA A 62 -2.639 1.472 0.067 1.00 0.00 C ATOM 848 C ALA A 62 -1.787 2.091 1.173 1.00 0.00 C ATOM 849 O ALA A 62 -1.095 3.067 0.966 1.00 0.00 O ATOM 850 CB ALA A 62 -4.118 1.585 0.446 1.00 0.00 C ATOM 0 H ALA A 62 -2.845 -0.624 0.427 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.465 1.998 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.384 2.635 0.563 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.730 1.141 -0.339 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.294 1.059 1.384 1.00 0.00 H new ATOM 856 N ASP A 63 -1.826 1.526 2.350 1.00 0.00 N ATOM 857 CA ASP A 63 -1.013 2.081 3.464 1.00 0.00 C ATOM 858 C ASP A 63 0.429 1.602 3.313 1.00 0.00 C ATOM 859 O ASP A 63 0.774 0.947 2.350 1.00 0.00 O ATOM 860 CB ASP A 63 -1.576 1.602 4.803 1.00 0.00 C ATOM 861 CG ASP A 63 -2.966 2.202 5.014 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.075 3.417 4.997 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.900 1.436 5.189 1.00 0.00 O ATOM 0 H ASP A 63 -2.385 0.706 2.585 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.045 3.170 3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.632 0.514 4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.913 1.898 5.616 1.00 0.00 H new ATOM 868 N CYS A 64 1.278 1.930 4.245 1.00 0.00 N ATOM 869 CA CYS A 64 2.697 1.495 4.131 1.00 0.00 C ATOM 870 C CYS A 64 3.161 0.858 5.439 1.00 0.00 C ATOM 871 O CYS A 64 2.975 1.412 6.503 1.00 0.00 O ATOM 872 CB CYS A 64 3.561 2.706 3.790 1.00 0.00 C ATOM 873 SG CYS A 64 5.279 2.185 3.574 1.00 0.00 S ATOM 0 H CYS A 64 1.053 2.477 5.076 1.00 0.00 H new ATOM 0 HA CYS A 64 2.790 0.750 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.197 3.180 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.493 3.449 4.585 1.00 0.00 H new ATOM 878 N PRO A 65 3.752 -0.304 5.309 1.00 0.00 N ATOM 879 CA PRO A 65 4.258 -1.067 6.454 1.00 0.00 C ATOM 880 C PRO A 65 5.612 -0.518 6.915 1.00 0.00 C ATOM 881 O PRO A 65 6.046 0.534 6.487 1.00 0.00 O ATOM 882 CB PRO A 65 4.414 -2.478 5.891 1.00 0.00 C ATOM 883 CG PRO A 65 4.537 -2.342 4.359 1.00 0.00 C ATOM 884 CD PRO A 65 3.969 -0.964 4.001 1.00 0.00 C ATOM 0 HA PRO A 65 3.602 -1.021 7.323 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.297 -2.964 6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.556 -3.096 6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.577 -2.428 4.044 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.984 -3.134 3.853 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.663 -0.397 3.380 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.038 -1.051 3.441 1.00 0.00 H new ATOM 892 N ARG A 66 6.284 -1.227 7.781 1.00 0.00 N ATOM 893 CA ARG A 66 7.611 -0.753 8.266 1.00 0.00 C ATOM 894 C ARG A 66 8.711 -1.631 7.667 1.00 0.00 C ATOM 895 O ARG A 66 8.448 -2.529 6.891 1.00 0.00 O ATOM 896 CB ARG A 66 7.658 -0.842 9.794 1.00 0.00 C ATOM 897 CG ARG A 66 6.895 0.339 10.397 1.00 0.00 C ATOM 898 CD ARG A 66 5.641 -0.172 11.109 1.00 0.00 C ATOM 899 NE ARG A 66 5.866 -0.160 12.582 1.00 0.00 N ATOM 900 CZ ARG A 66 6.909 -0.759 13.087 1.00 0.00 C ATOM 901 NH1 ARG A 66 6.976 -2.062 13.092 1.00 0.00 N ATOM 902 NH2 ARG A 66 7.887 -0.054 13.589 1.00 0.00 N ATOM 0 H ARG A 66 5.971 -2.115 8.174 1.00 0.00 H new ATOM 0 HA ARG A 66 7.764 0.282 7.960 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.218 -1.782 10.128 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.692 -0.834 10.138 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.532 0.876 11.100 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.619 1.045 9.614 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.786 0.454 10.856 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.406 -1.182 10.774 1.00 0.00 H new ATOM 0 HE ARG A 66 5.205 0.316 13.195 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.212 -2.613 12.701 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.792 -2.529 13.487 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.835 0.965 13.586 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.703 -0.522 13.984 1.00 0.00 H new ATOM 916 N TYR A 67 9.943 -1.383 8.019 1.00 0.00 N ATOM 917 CA TYR A 67 11.056 -2.209 7.467 1.00 0.00 C ATOM 918 C TYR A 67 11.877 -2.790 8.619 1.00 0.00 C ATOM 919 O TYR A 67 13.089 -2.700 8.639 1.00 0.00 O ATOM 920 CB TYR A 67 11.956 -1.335 6.591 1.00 0.00 C ATOM 921 CG TYR A 67 12.520 -2.163 5.461 1.00 0.00 C ATOM 922 CD1 TYR A 67 13.007 -3.453 5.712 1.00 0.00 C ATOM 923 CD2 TYR A 67 12.558 -1.642 4.162 1.00 0.00 C ATOM 924 CE1 TYR A 67 13.530 -4.219 4.664 1.00 0.00 C ATOM 925 CE2 TYR A 67 13.081 -2.409 3.114 1.00 0.00 C ATOM 926 CZ TYR A 67 13.567 -3.698 3.365 1.00 0.00 C ATOM 927 OH TYR A 67 14.082 -4.454 2.331 1.00 0.00 O ATOM 0 H TYR A 67 10.227 -0.646 8.664 1.00 0.00 H new ATOM 0 HA TYR A 67 10.643 -3.020 6.867 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.387 -0.495 6.192 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.766 -0.916 7.188 1.00 0.00 H new ATOM 0 HD1 TYR A 67 12.979 -3.856 6.714 1.00 0.00 H new ATOM 0 HD2 TYR A 67 12.184 -0.648 3.968 1.00 0.00 H new ATOM 0 HE1 TYR A 67 13.905 -5.213 4.857 1.00 0.00 H new ATOM 0 HE2 TYR A 67 13.110 -2.007 2.112 1.00 0.00 H new ATOM 0 HH TYR A 67 14.032 -3.944 1.496 1.00 0.00 H new ATOM 937 N HIS A 68 11.226 -3.386 9.580 1.00 0.00 N ATOM 938 CA HIS A 68 11.969 -3.972 10.731 1.00 0.00 C ATOM 939 C HIS A 68 11.243 -5.228 11.221 1.00 0.00 C ATOM 940 O HIS A 68 11.197 -5.430 12.423 1.00 0.00 O ATOM 941 CB HIS A 68 12.037 -2.949 11.867 1.00 0.00 C ATOM 942 CG HIS A 68 13.465 -2.785 12.312 1.00 0.00 C ATOM 943 ND1 HIS A 68 14.479 -2.442 11.433 1.00 0.00 N ATOM 944 CD2 HIS A 68 14.061 -2.910 13.543 1.00 0.00 C ATOM 945 CE1 HIS A 68 15.622 -2.372 12.139 1.00 0.00 C ATOM 946 NE2 HIS A 68 15.423 -2.648 13.432 1.00 0.00 N ATOM 947 OXT HIS A 68 10.747 -5.965 10.385 1.00 0.00 O ATOM 0 H HIS A 68 10.212 -3.492 9.618 1.00 0.00 H new ATOM 0 HA HIS A 68 12.979 -4.235 10.416 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.637 -1.992 11.533 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.420 -3.277 12.703 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.378 -2.273 10.432 1.00 0.00 H new ATOM 0 HD2 HIS A 68 13.550 -3.172 14.458 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.583 -2.123 11.713 1.00 0.00 H new TER 955 HIS A 68