USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 470 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 18 THR OG1 : rot -100:sc= -5.34! USER MOD Set 1.2: A 20 LYS NZ :NH3+ -168:sc= 0.0821 (180deg=-0.034) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -46:sc= 0.0271 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.06! C(o=-2.1!,f=-9.2!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,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 73:sc= 0.868 USER MOD Single : A 43 LYS NZ :NH3+ -167:sc= 0.00124 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -0.136 F(o=-0.66,f=-0.14) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc=-0.00526 X(o=-0.0053,f=-0.39) USER MOD Single : A 70 ASN : amide:sc= -0.194 K(o=-0.19,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.985 -3.630 -0.334 1.00 0.00 N ATOM 2 CA GLY A 1 -21.500 -4.081 -1.658 1.00 0.00 C ATOM 3 C GLY A 1 -20.706 -5.302 -2.125 1.00 0.00 C ATOM 4 O GLY A 1 -21.222 -6.401 -2.192 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.525 -2.800 -0.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.091 -4.398 0.359 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.980 -3.377 -0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.559 -4.329 -1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.412 -3.276 -2.388 1.00 0.00 H new ATOM 8 N LYS A 2 -19.454 -5.123 -2.448 1.00 0.00 N ATOM 9 CA LYS A 2 -18.634 -6.278 -2.911 1.00 0.00 C ATOM 10 C LYS A 2 -17.431 -6.458 -1.992 1.00 0.00 C ATOM 11 O LYS A 2 -17.290 -7.464 -1.326 1.00 0.00 O ATOM 12 CB LYS A 2 -18.145 -6.026 -4.339 1.00 0.00 C ATOM 13 CG LYS A 2 -17.464 -7.288 -4.873 1.00 0.00 C ATOM 14 CD LYS A 2 -18.289 -7.867 -6.023 1.00 0.00 C ATOM 15 CE LYS A 2 -19.396 -8.760 -5.459 1.00 0.00 C ATOM 16 NZ LYS A 2 -20.578 -8.718 -6.366 1.00 0.00 N ATOM 0 H LYS A 2 -18.965 -4.229 -2.411 1.00 0.00 H new ATOM 0 HA LYS A 2 -19.247 -7.179 -2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.984 -5.753 -4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.447 -5.189 -4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.457 -7.052 -5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.364 -8.025 -4.076 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.723 -7.061 -6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.648 -8.443 -6.691 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.037 -9.784 -5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.677 -8.423 -4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -21.331 -9.325 -5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.925 -7.740 -6.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.304 -9.060 -7.309 1.00 0.00 H new ATOM 30 N GLU A 3 -16.561 -5.494 -1.955 1.00 0.00 N ATOM 31 CA GLU A 3 -15.363 -5.617 -1.079 1.00 0.00 C ATOM 32 C GLU A 3 -14.830 -4.236 -0.691 1.00 0.00 C ATOM 33 O GLU A 3 -14.801 -3.324 -1.479 1.00 0.00 O ATOM 34 CB GLU A 3 -14.269 -6.412 -1.797 1.00 0.00 C ATOM 35 CG GLU A 3 -13.893 -7.633 -0.956 1.00 0.00 C ATOM 36 CD GLU A 3 -13.009 -8.571 -1.782 1.00 0.00 C ATOM 37 OE1 GLU A 3 -12.843 -8.311 -2.962 1.00 0.00 O ATOM 38 OE2 GLU A 3 -12.512 -9.533 -1.219 1.00 0.00 O ATOM 0 H GLU A 3 -16.624 -4.628 -2.490 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.655 -6.144 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.619 -6.728 -2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.393 -5.783 -1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -13.366 -7.319 -0.055 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.793 -8.156 -0.632 1.00 0.00 H new ATOM 45 N CYS A 4 -14.397 -4.065 0.521 1.00 0.00 N ATOM 46 CA CYS A 4 -13.874 -2.730 0.905 1.00 0.00 C ATOM 47 C CYS A 4 -12.346 -2.751 0.862 1.00 0.00 C ATOM 48 O CYS A 4 -11.694 -3.297 1.729 1.00 0.00 O ATOM 49 CB CYS A 4 -14.352 -2.359 2.310 1.00 0.00 C ATOM 50 SG CYS A 4 -16.161 -2.431 2.371 1.00 0.00 S ATOM 0 H CYS A 4 -14.381 -4.777 1.251 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.246 -1.984 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.925 -3.043 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -14.008 -1.358 2.570 1.00 0.00 H new ATOM 55 N ASP A 5 -11.775 -2.155 -0.147 1.00 0.00 N ATOM 56 CA ASP A 5 -10.289 -2.131 -0.262 1.00 0.00 C ATOM 57 C ASP A 5 -9.778 -0.761 0.182 1.00 0.00 C ATOM 58 O ASP A 5 -8.620 -0.592 0.508 1.00 0.00 O ATOM 59 CB ASP A 5 -9.885 -2.378 -1.717 1.00 0.00 C ATOM 60 CG ASP A 5 -8.544 -3.112 -1.758 1.00 0.00 C ATOM 61 OD1 ASP A 5 -8.248 -3.818 -0.807 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.835 -2.957 -2.739 1.00 0.00 O ATOM 0 H ASP A 5 -12.275 -1.682 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.858 -2.909 0.369 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.650 -2.968 -2.223 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.809 -1.430 -2.250 1.00 0.00 H new ATOM 67 N CYS A 6 -10.638 0.217 0.196 1.00 0.00 N ATOM 68 CA CYS A 6 -10.216 1.580 0.615 1.00 0.00 C ATOM 69 C CYS A 6 -11.029 2.008 1.836 1.00 0.00 C ATOM 70 O CYS A 6 -12.167 1.614 2.004 1.00 0.00 O ATOM 71 CB CYS A 6 -10.474 2.559 -0.530 1.00 0.00 C ATOM 72 SG CYS A 6 -12.202 2.426 -1.049 1.00 0.00 S ATOM 0 H CYS A 6 -11.620 0.130 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.155 1.576 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.256 3.578 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.812 2.340 -1.368 1.00 0.00 H new ATOM 77 N SER A 7 -10.459 2.809 2.689 1.00 0.00 N ATOM 78 CA SER A 7 -11.205 3.260 3.896 1.00 0.00 C ATOM 79 C SER A 7 -11.798 4.649 3.641 1.00 0.00 C ATOM 80 O SER A 7 -12.402 5.242 4.510 1.00 0.00 O ATOM 81 CB SER A 7 -10.250 3.327 5.088 1.00 0.00 C ATOM 82 OG SER A 7 -10.999 3.246 6.294 1.00 0.00 O ATOM 0 H SER A 7 -9.509 3.171 2.604 1.00 0.00 H new ATOM 0 HA SER A 7 -12.008 2.555 4.111 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.530 2.511 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.681 4.256 5.061 1.00 0.00 H new ATOM 0 HG SER A 7 -11.769 3.851 6.242 1.00 0.00 H new ATOM 88 N SER A 8 -11.628 5.175 2.456 1.00 0.00 N ATOM 89 CA SER A 8 -12.183 6.525 2.156 1.00 0.00 C ATOM 90 C SER A 8 -13.165 6.422 0.980 1.00 0.00 C ATOM 91 O SER A 8 -12.816 5.912 -0.065 1.00 0.00 O ATOM 92 CB SER A 8 -11.041 7.469 1.779 1.00 0.00 C ATOM 93 OG SER A 8 -10.044 7.430 2.792 1.00 0.00 O ATOM 0 H SER A 8 -11.130 4.728 1.686 1.00 0.00 H new ATOM 0 HA SER A 8 -12.702 6.910 3.034 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.613 7.176 0.820 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.418 8.485 1.662 1.00 0.00 H new ATOM 0 HG SER A 8 -9.310 8.033 2.552 1.00 0.00 H new ATOM 99 N PRO A 9 -14.366 6.912 1.181 1.00 0.00 N ATOM 100 CA PRO A 9 -15.412 6.887 0.143 1.00 0.00 C ATOM 101 C PRO A 9 -15.173 7.997 -0.885 1.00 0.00 C ATOM 102 O PRO A 9 -15.846 8.080 -1.893 1.00 0.00 O ATOM 103 CB PRO A 9 -16.703 7.136 0.926 1.00 0.00 C ATOM 104 CG PRO A 9 -16.287 7.845 2.237 1.00 0.00 C ATOM 105 CD PRO A 9 -14.793 7.532 2.453 1.00 0.00 C ATOM 0 HA PRO A 9 -15.435 5.954 -0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.393 7.754 0.352 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.216 6.198 1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.451 8.920 2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.883 7.487 3.077 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.223 8.436 2.666 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.645 6.856 3.295 1.00 0.00 H new ATOM 113 N GLU A 10 -14.214 8.849 -0.639 1.00 0.00 N ATOM 114 CA GLU A 10 -13.925 9.950 -1.602 1.00 0.00 C ATOM 115 C GLU A 10 -12.820 9.495 -2.553 1.00 0.00 C ATOM 116 O GLU A 10 -12.062 10.287 -3.076 1.00 0.00 O ATOM 117 CB GLU A 10 -13.462 11.191 -0.836 1.00 0.00 C ATOM 118 CG GLU A 10 -13.972 12.448 -1.542 1.00 0.00 C ATOM 119 CD GLU A 10 -15.385 12.772 -1.053 1.00 0.00 C ATOM 120 OE1 GLU A 10 -16.286 12.008 -1.356 1.00 0.00 O ATOM 121 OE2 GLU A 10 -15.541 13.778 -0.381 1.00 0.00 O ATOM 0 H GLU A 10 -13.618 8.830 0.188 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.824 10.193 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.835 11.160 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.374 11.210 -0.778 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.305 13.286 -1.341 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.976 12.295 -2.621 1.00 0.00 H new ATOM 128 N ASN A 11 -12.721 8.214 -2.769 1.00 0.00 N ATOM 129 CA ASN A 11 -11.669 7.678 -3.671 1.00 0.00 C ATOM 130 C ASN A 11 -12.320 7.189 -4.974 1.00 0.00 C ATOM 131 O ASN A 11 -13.176 6.328 -4.944 1.00 0.00 O ATOM 132 CB ASN A 11 -10.982 6.507 -2.967 1.00 0.00 C ATOM 133 CG ASN A 11 -9.568 6.320 -3.512 1.00 0.00 C ATOM 134 OD1 ASN A 11 -9.182 6.951 -4.475 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.770 5.467 -2.929 1.00 0.00 N ATOM 0 H ASN A 11 -13.331 7.510 -2.354 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.938 8.452 -3.906 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.944 6.690 -1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.560 5.595 -3.115 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.823 5.331 -3.282 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.094 4.937 -2.120 1.00 0.00 H new ATOM 142 N PRO A 12 -11.903 7.754 -6.083 1.00 0.00 N ATOM 143 CA PRO A 12 -12.440 7.391 -7.407 1.00 0.00 C ATOM 144 C PRO A 12 -11.844 6.065 -7.892 1.00 0.00 C ATOM 145 O PRO A 12 -12.354 5.441 -8.801 1.00 0.00 O ATOM 146 CB PRO A 12 -11.999 8.551 -8.305 1.00 0.00 C ATOM 147 CG PRO A 12 -10.785 9.206 -7.605 1.00 0.00 C ATOM 148 CD PRO A 12 -10.860 8.800 -6.121 1.00 0.00 C ATOM 0 HA PRO A 12 -13.520 7.247 -7.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.728 8.192 -9.298 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.807 9.271 -8.435 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.851 8.867 -8.053 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.815 10.290 -7.712 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.903 8.421 -5.763 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.123 9.648 -5.489 1.00 0.00 H new ATOM 156 N CYS A 13 -10.769 5.631 -7.295 1.00 0.00 N ATOM 157 CA CYS A 13 -10.142 4.352 -7.721 1.00 0.00 C ATOM 158 C CYS A 13 -10.961 3.173 -7.194 1.00 0.00 C ATOM 159 O CYS A 13 -11.154 2.184 -7.875 1.00 0.00 O ATOM 160 CB CYS A 13 -8.728 4.275 -7.150 1.00 0.00 C ATOM 161 SG CYS A 13 -7.752 3.111 -8.126 1.00 0.00 S ATOM 0 H CYS A 13 -10.297 6.110 -6.528 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.108 4.310 -8.810 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.263 5.261 -7.167 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.761 3.956 -6.108 1.00 0.00 H new ATOM 166 N CYS A 14 -11.434 3.261 -5.982 1.00 0.00 N ATOM 167 CA CYS A 14 -12.226 2.137 -5.410 1.00 0.00 C ATOM 168 C CYS A 14 -13.708 2.491 -5.382 1.00 0.00 C ATOM 169 O CYS A 14 -14.109 3.532 -4.899 1.00 0.00 O ATOM 170 CB CYS A 14 -11.749 1.850 -3.986 1.00 0.00 C ATOM 171 SG CYS A 14 -12.229 3.219 -2.904 1.00 0.00 S ATOM 0 H CYS A 14 -11.306 4.062 -5.363 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.084 1.255 -6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.184 0.918 -3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.667 1.723 -3.972 1.00 0.00 H new ATOM 176 N ASP A 15 -14.522 1.611 -5.882 1.00 0.00 N ATOM 177 CA ASP A 15 -15.986 1.846 -5.882 1.00 0.00 C ATOM 178 C ASP A 15 -16.457 2.045 -4.443 1.00 0.00 C ATOM 179 O ASP A 15 -16.259 1.191 -3.598 1.00 0.00 O ATOM 180 CB ASP A 15 -16.675 0.615 -6.464 1.00 0.00 C ATOM 181 CG ASP A 15 -17.882 1.045 -7.299 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.361 2.148 -7.090 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.310 0.265 -8.134 1.00 0.00 O ATOM 0 H ASP A 15 -14.230 0.726 -6.297 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.226 2.728 -6.475 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.975 0.053 -7.082 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.995 -0.049 -5.660 1.00 0.00 H new ATOM 188 N ALA A 16 -17.080 3.158 -4.157 1.00 0.00 N ATOM 189 CA ALA A 16 -17.567 3.405 -2.771 1.00 0.00 C ATOM 190 C ALA A 16 -18.735 2.464 -2.474 1.00 0.00 C ATOM 191 O ALA A 16 -18.794 1.843 -1.430 1.00 0.00 O ATOM 192 CB ALA A 16 -18.030 4.859 -2.643 1.00 0.00 C ATOM 0 H ALA A 16 -17.272 3.905 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.761 3.222 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.386 5.039 -1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.196 5.527 -2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.838 5.047 -3.350 1.00 0.00 H new ATOM 198 N ALA A 17 -19.661 2.342 -3.386 1.00 0.00 N ATOM 199 CA ALA A 17 -20.816 1.432 -3.153 1.00 0.00 C ATOM 200 C ALA A 17 -20.289 0.067 -2.711 1.00 0.00 C ATOM 201 O ALA A 17 -20.664 -0.452 -1.678 1.00 0.00 O ATOM 202 CB ALA A 17 -21.615 1.277 -4.449 1.00 0.00 C ATOM 0 H ALA A 17 -19.667 2.833 -4.280 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.464 1.846 -2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.460 0.611 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.981 2.252 -4.770 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.974 0.857 -5.224 1.00 0.00 H new ATOM 208 N THR A 18 -19.409 -0.514 -3.481 1.00 0.00 N ATOM 209 CA THR A 18 -18.845 -1.839 -3.102 1.00 0.00 C ATOM 210 C THR A 18 -17.517 -1.636 -2.364 1.00 0.00 C ATOM 211 O THR A 18 -16.819 -2.574 -2.080 1.00 0.00 O ATOM 212 CB THR A 18 -18.611 -2.671 -4.363 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.447 -2.201 -5.029 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.823 -2.550 -5.288 1.00 0.00 C ATOM 0 H THR A 18 -19.057 -0.127 -4.357 1.00 0.00 H new ATOM 0 HA THR A 18 -19.545 -2.361 -2.449 1.00 0.00 H new ATOM 0 HB THR A 18 -18.472 -3.717 -4.090 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.708 -1.623 -5.776 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.655 -3.143 -6.187 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.712 -2.915 -4.773 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.967 -1.506 -5.564 1.00 0.00 H new ATOM 222 N CYS A 19 -17.186 -0.406 -2.062 1.00 0.00 N ATOM 223 CA CYS A 19 -15.915 -0.054 -1.334 1.00 0.00 C ATOM 224 C CYS A 19 -14.667 -0.765 -1.892 1.00 0.00 C ATOM 225 O CYS A 19 -13.628 -0.741 -1.265 1.00 0.00 O ATOM 226 CB CYS A 19 -16.032 -0.343 0.176 1.00 0.00 C ATOM 227 SG CYS A 19 -16.751 -1.975 0.492 1.00 0.00 S ATOM 0 H CYS A 19 -17.763 0.402 -2.297 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.782 1.016 -1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.045 -0.285 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.648 0.423 0.647 1.00 0.00 H new ATOM 232 N LYS A 20 -14.703 -1.349 -3.061 1.00 0.00 N ATOM 233 CA LYS A 20 -13.432 -1.976 -3.565 1.00 0.00 C ATOM 234 C LYS A 20 -13.065 -1.417 -4.939 1.00 0.00 C ATOM 235 O LYS A 20 -13.772 -0.612 -5.503 1.00 0.00 O ATOM 236 CB LYS A 20 -13.509 -3.511 -3.633 1.00 0.00 C ATOM 237 CG LYS A 20 -14.933 -4.010 -3.881 1.00 0.00 C ATOM 238 CD LYS A 20 -15.159 -4.214 -5.382 1.00 0.00 C ATOM 239 CE LYS A 20 -15.174 -2.862 -6.095 1.00 0.00 C ATOM 240 NZ LYS A 20 -16.214 -2.878 -7.162 1.00 0.00 N ATOM 0 H LYS A 20 -15.517 -1.422 -3.671 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.656 -1.721 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.857 -3.870 -4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.136 -3.933 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.097 -4.947 -3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.653 -3.291 -3.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.371 -4.844 -5.795 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.103 -4.733 -5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.381 -2.064 -5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.195 -2.656 -6.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.093 -2.048 -7.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.117 -3.745 -7.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.158 -2.852 -6.727 1.00 0.00 H new ATOM 254 N LEU A 21 -11.943 -1.826 -5.469 1.00 0.00 N ATOM 255 CA LEU A 21 -11.495 -1.303 -6.793 1.00 0.00 C ATOM 256 C LEU A 21 -12.526 -1.613 -7.878 1.00 0.00 C ATOM 257 O LEU A 21 -12.857 -2.753 -8.136 1.00 0.00 O ATOM 258 CB LEU A 21 -10.157 -1.941 -7.158 1.00 0.00 C ATOM 259 CG LEU A 21 -9.047 -1.253 -6.364 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.371 -2.267 -5.443 1.00 0.00 C ATOM 261 CD2 LEU A 21 -8.016 -0.678 -7.334 1.00 0.00 C ATOM 0 H LEU A 21 -11.314 -2.504 -5.039 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.386 -0.221 -6.724 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.175 -3.008 -6.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.972 -1.843 -8.228 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.473 -0.449 -5.763 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.580 -1.774 -4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.107 -2.679 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.943 -3.072 -6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.222 -0.186 -6.772 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.591 -1.483 -7.933 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.498 0.046 -7.990 1.00 0.00 H new ATOM 273 N ARG A 22 -13.033 -0.592 -8.516 1.00 0.00 N ATOM 274 CA ARG A 22 -14.044 -0.800 -9.588 1.00 0.00 C ATOM 275 C ARG A 22 -13.342 -1.222 -10.892 1.00 0.00 C ATOM 276 O ARG A 22 -13.729 -2.197 -11.507 1.00 0.00 O ATOM 277 CB ARG A 22 -14.842 0.506 -9.787 1.00 0.00 C ATOM 278 CG ARG A 22 -15.227 0.699 -11.260 1.00 0.00 C ATOM 279 CD ARG A 22 -16.127 -0.452 -11.710 1.00 0.00 C ATOM 280 NE ARG A 22 -17.528 0.037 -11.848 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.298 -0.442 -12.787 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.311 0.117 -13.968 1.00 0.00 N ATOM 283 NH2 ARG A 22 -19.057 -1.475 -12.546 1.00 0.00 N ATOM 0 H ARG A 22 -12.788 0.382 -8.338 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.734 -1.594 -9.303 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.742 0.483 -9.173 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.247 1.355 -9.449 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.744 1.650 -11.390 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.330 0.736 -11.879 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.775 -0.853 -12.661 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.084 -1.266 -10.986 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.885 0.746 -11.208 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.720 0.927 -14.155 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.912 -0.256 -14.702 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.049 -1.909 -11.623 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.658 -1.848 -13.280 1.00 0.00 H new ATOM 297 N PRO A 23 -12.340 -0.473 -11.282 1.00 0.00 N ATOM 298 CA PRO A 23 -11.581 -0.747 -12.517 1.00 0.00 C ATOM 299 C PRO A 23 -10.574 -1.880 -12.293 1.00 0.00 C ATOM 300 O PRO A 23 -10.685 -2.651 -11.361 1.00 0.00 O ATOM 301 CB PRO A 23 -10.862 0.573 -12.798 1.00 0.00 C ATOM 302 CG PRO A 23 -10.786 1.325 -11.447 1.00 0.00 C ATOM 303 CD PRO A 23 -11.867 0.713 -10.538 1.00 0.00 C ATOM 0 HA PRO A 23 -12.215 -1.067 -13.344 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.865 0.394 -13.200 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.404 1.160 -13.540 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.798 1.218 -10.999 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.958 2.392 -11.588 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.459 0.436 -9.566 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.678 1.417 -10.355 1.00 0.00 H new ATOM 311 N GLY A 24 -9.591 -1.985 -13.147 1.00 0.00 N ATOM 312 CA GLY A 24 -8.577 -3.066 -12.992 1.00 0.00 C ATOM 313 C GLY A 24 -7.437 -2.576 -12.095 1.00 0.00 C ATOM 314 O GLY A 24 -6.361 -3.142 -12.080 1.00 0.00 O ATOM 0 H GLY A 24 -9.447 -1.368 -13.946 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.039 -3.953 -12.558 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.187 -3.355 -13.968 1.00 0.00 H new ATOM 318 N ALA A 25 -7.663 -1.532 -11.345 1.00 0.00 N ATOM 319 CA ALA A 25 -6.590 -1.013 -10.449 1.00 0.00 C ATOM 320 C ALA A 25 -6.320 -2.040 -9.341 1.00 0.00 C ATOM 321 O ALA A 25 -7.229 -2.661 -8.827 1.00 0.00 O ATOM 322 CB ALA A 25 -7.044 0.317 -9.834 1.00 0.00 C ATOM 0 H ALA A 25 -8.543 -1.017 -11.314 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.675 -0.849 -11.018 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.262 0.700 -9.178 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.237 1.038 -10.628 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.956 0.159 -9.258 1.00 0.00 H new ATOM 328 N GLN A 26 -5.078 -2.238 -8.980 1.00 0.00 N ATOM 329 CA GLN A 26 -4.762 -3.237 -7.918 1.00 0.00 C ATOM 330 C GLN A 26 -5.111 -2.667 -6.540 1.00 0.00 C ATOM 331 O GLN A 26 -5.525 -3.382 -5.649 1.00 0.00 O ATOM 332 CB GLN A 26 -3.268 -3.571 -7.967 1.00 0.00 C ATOM 333 CG GLN A 26 -3.076 -4.962 -8.574 1.00 0.00 C ATOM 334 CD GLN A 26 -3.266 -4.893 -10.090 1.00 0.00 C ATOM 335 OE1 GLN A 26 -4.358 -5.086 -10.586 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.242 -4.620 -10.852 1.00 0.00 N ATOM 0 H GLN A 26 -4.272 -1.752 -9.374 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.349 -4.139 -8.089 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.737 -2.827 -8.561 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.844 -3.539 -6.963 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.080 -5.338 -8.339 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.791 -5.661 -8.140 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.325 -4.458 -10.435 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.359 -4.569 -11.864 1.00 0.00 H new ATOM 345 N CYS A 27 -4.945 -1.386 -6.354 1.00 0.00 N ATOM 346 CA CYS A 27 -5.265 -0.776 -5.031 1.00 0.00 C ATOM 347 C CYS A 27 -5.636 0.694 -5.225 1.00 0.00 C ATOM 348 O CYS A 27 -5.237 1.325 -6.184 1.00 0.00 O ATOM 349 CB CYS A 27 -4.053 -0.892 -4.103 1.00 0.00 C ATOM 350 SG CYS A 27 -2.534 -0.721 -5.067 1.00 0.00 S ATOM 0 H CYS A 27 -4.602 -0.735 -7.060 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.107 -1.302 -4.581 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.096 -0.121 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.065 -1.854 -3.591 1.00 0.00 H new ATOM 355 N GLY A 28 -6.406 1.245 -4.327 1.00 0.00 N ATOM 356 CA GLY A 28 -6.812 2.668 -4.466 1.00 0.00 C ATOM 357 C GLY A 28 -5.898 3.542 -3.619 1.00 0.00 C ATOM 358 O GLY A 28 -5.609 4.671 -3.962 1.00 0.00 O ATOM 0 H GLY A 28 -6.771 0.768 -3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.757 2.972 -5.511 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.848 2.794 -4.151 1.00 0.00 H new ATOM 362 N GLU A 29 -5.446 3.037 -2.510 1.00 0.00 N ATOM 363 CA GLU A 29 -4.562 3.854 -1.648 1.00 0.00 C ATOM 364 C GLU A 29 -3.554 2.955 -0.925 1.00 0.00 C ATOM 365 O GLU A 29 -3.703 1.750 -0.881 1.00 0.00 O ATOM 366 CB GLU A 29 -5.428 4.604 -0.638 1.00 0.00 C ATOM 367 CG GLU A 29 -5.963 3.634 0.421 1.00 0.00 C ATOM 368 CD GLU A 29 -5.673 4.192 1.816 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.621 4.783 1.989 1.00 0.00 O ATOM 370 OE2 GLU A 29 -6.509 4.018 2.688 1.00 0.00 O ATOM 0 H GLU A 29 -5.650 2.099 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.004 4.567 -2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.844 5.390 -0.160 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.259 5.090 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.036 3.491 0.290 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.495 2.657 0.304 1.00 0.00 H new ATOM 377 N GLY A 30 -2.527 3.532 -0.361 1.00 0.00 N ATOM 378 CA GLY A 30 -1.512 2.709 0.355 1.00 0.00 C ATOM 379 C GLY A 30 -0.135 3.360 0.212 1.00 0.00 C ATOM 380 O GLY A 30 -0.018 4.521 -0.130 1.00 0.00 O ATOM 0 H GLY A 30 -2.348 4.536 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.777 2.621 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.493 1.699 -0.054 1.00 0.00 H new ATOM 384 N LEU A 31 0.910 2.623 0.471 1.00 0.00 N ATOM 385 CA LEU A 31 2.278 3.202 0.351 1.00 0.00 C ATOM 386 C LEU A 31 2.941 2.696 -0.927 1.00 0.00 C ATOM 387 O LEU A 31 3.928 3.241 -1.381 1.00 0.00 O ATOM 388 CB LEU A 31 3.123 2.770 1.549 1.00 0.00 C ATOM 389 CG LEU A 31 2.601 3.444 2.813 1.00 0.00 C ATOM 390 CD1 LEU A 31 1.518 2.566 3.441 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.754 3.623 3.800 1.00 0.00 C ATOM 0 H LEU A 31 0.876 1.646 0.760 1.00 0.00 H new ATOM 0 HA LEU A 31 2.203 4.289 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.086 1.686 1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.167 3.038 1.386 1.00 0.00 H new ATOM 0 HG LEU A 31 2.180 4.419 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.141 3.044 4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.700 2.435 2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.939 1.593 3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.386 4.105 4.706 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.172 2.648 4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.527 4.244 3.347 1.00 0.00 H new ATOM 403 N CYS A 32 2.422 1.651 -1.508 1.00 0.00 N ATOM 404 CA CYS A 32 3.047 1.116 -2.747 1.00 0.00 C ATOM 405 C CYS A 32 2.047 1.148 -3.902 1.00 0.00 C ATOM 406 O CYS A 32 2.225 0.477 -4.899 1.00 0.00 O ATOM 407 CB CYS A 32 3.493 -0.327 -2.510 1.00 0.00 C ATOM 408 SG CYS A 32 4.171 -0.481 -0.842 1.00 0.00 S ATOM 0 H CYS A 32 1.598 1.148 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 32 3.907 1.735 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.649 -1.005 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.243 -0.613 -3.247 1.00 0.00 H new ATOM 413 N CYS A 33 0.998 1.915 -3.789 1.00 0.00 N ATOM 414 CA CYS A 33 0.012 1.961 -4.904 1.00 0.00 C ATOM 415 C CYS A 33 0.251 3.205 -5.759 1.00 0.00 C ATOM 416 O CYS A 33 -0.255 4.275 -5.479 1.00 0.00 O ATOM 417 CB CYS A 33 -1.414 1.976 -4.353 1.00 0.00 C ATOM 418 SG CYS A 33 -2.517 1.230 -5.573 1.00 0.00 S ATOM 0 H CYS A 33 0.783 2.504 -2.985 1.00 0.00 H new ATOM 0 HA CYS A 33 0.140 1.071 -5.521 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.462 1.425 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.725 2.998 -4.138 1.00 0.00 H new ATOM 423 N GLU A 34 1.009 3.066 -6.814 1.00 0.00 N ATOM 424 CA GLU A 34 1.276 4.224 -7.707 1.00 0.00 C ATOM 425 C GLU A 34 0.370 4.104 -8.929 1.00 0.00 C ATOM 426 O GLU A 34 0.389 3.112 -9.630 1.00 0.00 O ATOM 427 CB GLU A 34 2.742 4.205 -8.146 1.00 0.00 C ATOM 428 CG GLU A 34 3.626 4.672 -6.987 1.00 0.00 C ATOM 429 CD GLU A 34 5.091 4.374 -7.307 1.00 0.00 C ATOM 430 OE1 GLU A 34 5.381 4.098 -8.460 1.00 0.00 O ATOM 431 OE2 GLU A 34 5.898 4.425 -6.393 1.00 0.00 O ATOM 0 H GLU A 34 1.456 2.193 -7.095 1.00 0.00 H new ATOM 0 HA GLU A 34 1.078 5.159 -7.184 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.028 3.199 -8.454 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.883 4.855 -9.010 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.490 5.741 -6.820 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.334 4.166 -6.067 1.00 0.00 H new ATOM 438 N GLN A 35 -0.440 5.091 -9.180 1.00 0.00 N ATOM 439 CA GLN A 35 -1.361 5.009 -10.344 1.00 0.00 C ATOM 440 C GLN A 35 -2.369 3.891 -10.083 1.00 0.00 C ATOM 441 O GLN A 35 -2.850 3.244 -10.993 1.00 0.00 O ATOM 442 CB GLN A 35 -0.567 4.703 -11.617 1.00 0.00 C ATOM 443 CG GLN A 35 -0.382 5.990 -12.425 1.00 0.00 C ATOM 444 CD GLN A 35 -1.025 5.823 -13.804 1.00 0.00 C ATOM 445 OE1 GLN A 35 -0.339 5.775 -14.805 1.00 0.00 O ATOM 446 NE2 GLN A 35 -2.323 5.730 -13.897 1.00 0.00 N ATOM 0 H GLN A 35 -0.504 5.949 -8.632 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.879 5.959 -10.477 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.404 4.280 -11.360 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.091 3.958 -12.215 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.836 6.830 -11.900 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.679 6.216 -12.531 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.899 5.770 -13.056 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -2.762 5.617 -14.811 1.00 0.00 H new ATOM 455 N CYS A 36 -2.686 3.664 -8.836 1.00 0.00 N ATOM 456 CA CYS A 36 -3.659 2.594 -8.479 1.00 0.00 C ATOM 457 C CYS A 36 -3.091 1.224 -8.850 1.00 0.00 C ATOM 458 O CYS A 36 -3.822 0.307 -9.169 1.00 0.00 O ATOM 459 CB CYS A 36 -4.971 2.809 -9.227 1.00 0.00 C ATOM 460 SG CYS A 36 -5.973 4.034 -8.356 1.00 0.00 S ATOM 0 H CYS A 36 -2.307 4.181 -8.042 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.841 2.635 -7.405 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.770 3.146 -10.244 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.515 1.868 -9.304 1.00 0.00 H new ATOM 465 N LYS A 37 -1.799 1.070 -8.804 1.00 0.00 N ATOM 466 CA LYS A 37 -1.199 -0.248 -9.150 1.00 0.00 C ATOM 467 C LYS A 37 -0.164 -0.625 -8.093 1.00 0.00 C ATOM 468 O LYS A 37 0.376 0.222 -7.411 1.00 0.00 O ATOM 469 CB LYS A 37 -0.528 -0.162 -10.520 1.00 0.00 C ATOM 470 CG LYS A 37 -1.360 -0.938 -11.544 1.00 0.00 C ATOM 471 CD LYS A 37 -1.185 -0.307 -12.927 1.00 0.00 C ATOM 472 CE LYS A 37 -2.380 0.600 -13.228 1.00 0.00 C ATOM 473 NZ LYS A 37 -2.353 0.996 -14.664 1.00 0.00 N ATOM 0 H LYS A 37 -1.133 1.797 -8.543 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.980 -1.008 -9.181 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.434 0.880 -10.826 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.481 -0.572 -10.469 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.047 -1.982 -11.567 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.412 -0.927 -11.258 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.260 0.269 -12.962 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.105 -1.085 -13.686 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.311 0.081 -13.000 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.346 1.486 -12.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.165 1.613 -14.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.470 1.507 -14.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.405 0.145 -15.260 1.00 0.00 H new ATOM 487 N PHE A 38 0.117 -1.889 -7.949 1.00 0.00 N ATOM 488 CA PHE A 38 1.118 -2.316 -6.931 1.00 0.00 C ATOM 489 C PHE A 38 2.526 -2.057 -7.459 1.00 0.00 C ATOM 490 O PHE A 38 2.973 -2.692 -8.394 1.00 0.00 O ATOM 491 CB PHE A 38 0.961 -3.812 -6.658 1.00 0.00 C ATOM 492 CG PHE A 38 -0.239 -4.049 -5.773 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.464 -3.230 -4.660 1.00 0.00 C ATOM 494 CD2 PHE A 38 -1.126 -5.092 -6.065 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.576 -3.454 -3.840 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.239 -5.315 -5.246 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.464 -4.496 -4.133 1.00 0.00 C ATOM 0 H PHE A 38 -0.302 -2.645 -8.491 1.00 0.00 H new ATOM 0 HA PHE A 38 0.958 -1.752 -6.012 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.843 -4.352 -7.598 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.860 -4.199 -6.178 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.220 -2.426 -4.434 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.951 -5.725 -6.923 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.749 -2.823 -2.981 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.924 -6.119 -5.473 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.322 -4.668 -3.501 1.00 0.00 H new ATOM 507 N SER A 39 3.238 -1.142 -6.865 1.00 0.00 N ATOM 508 CA SER A 39 4.621 -0.871 -7.339 1.00 0.00 C ATOM 509 C SER A 39 5.432 -2.156 -7.201 1.00 0.00 C ATOM 510 O SER A 39 4.890 -3.212 -6.938 1.00 0.00 O ATOM 511 CB SER A 39 5.253 0.230 -6.486 1.00 0.00 C ATOM 512 OG SER A 39 4.397 1.366 -6.475 1.00 0.00 O ATOM 0 H SER A 39 2.925 -0.574 -6.078 1.00 0.00 H new ATOM 0 HA SER A 39 4.605 -0.544 -8.379 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.413 -0.129 -5.469 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.230 0.500 -6.886 1.00 0.00 H new ATOM 0 HG SER A 39 3.610 1.177 -5.922 1.00 0.00 H new ATOM 518 N ARG A 40 6.719 -2.090 -7.374 1.00 0.00 N ATOM 519 CA ARG A 40 7.535 -3.326 -7.245 1.00 0.00 C ATOM 520 C ARG A 40 8.094 -3.419 -5.823 1.00 0.00 C ATOM 521 O ARG A 40 8.034 -2.476 -5.060 1.00 0.00 O ATOM 522 CB ARG A 40 8.690 -3.288 -8.248 1.00 0.00 C ATOM 523 CG ARG A 40 8.828 -4.656 -8.919 1.00 0.00 C ATOM 524 CD ARG A 40 8.465 -4.540 -10.399 1.00 0.00 C ATOM 525 NE ARG A 40 9.341 -5.445 -11.197 1.00 0.00 N ATOM 526 CZ ARG A 40 10.631 -5.259 -11.208 1.00 0.00 C ATOM 527 NH1 ARG A 40 11.116 -4.048 -11.245 1.00 0.00 N ATOM 528 NH2 ARG A 40 11.440 -6.283 -11.183 1.00 0.00 N ATOM 0 H ARG A 40 7.239 -1.241 -7.597 1.00 0.00 H new ATOM 0 HA ARG A 40 6.911 -4.196 -7.449 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.508 -2.519 -8.999 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.618 -3.025 -7.740 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.849 -5.023 -8.812 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.176 -5.380 -8.430 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.418 -4.804 -10.550 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.586 -3.510 -10.735 1.00 0.00 H new ATOM 0 HE ARG A 40 8.931 -6.209 -11.734 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.485 -3.246 -11.265 1.00 0.00 H new ATOM 0 HH12 ARG A 40 12.126 -3.903 -11.254 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.063 -7.230 -11.155 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.449 -6.136 -11.192 1.00 0.00 H new ATOM 542 N ALA A 41 8.633 -4.549 -5.459 1.00 0.00 N ATOM 543 CA ALA A 41 9.189 -4.702 -4.086 1.00 0.00 C ATOM 544 C ALA A 41 10.509 -3.947 -3.987 1.00 0.00 C ATOM 545 O ALA A 41 11.043 -3.476 -4.971 1.00 0.00 O ATOM 546 CB ALA A 41 9.424 -6.185 -3.791 1.00 0.00 C ATOM 0 H ALA A 41 8.713 -5.374 -6.054 1.00 0.00 H new ATOM 0 HA ALA A 41 8.483 -4.297 -3.361 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.831 -6.296 -2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.479 -6.724 -3.862 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.129 -6.593 -4.515 1.00 0.00 H new ATOM 552 N GLY A 42 11.036 -3.817 -2.804 1.00 0.00 N ATOM 553 CA GLY A 42 12.316 -3.082 -2.646 1.00 0.00 C ATOM 554 C GLY A 42 12.063 -1.594 -2.891 1.00 0.00 C ATOM 555 O GLY A 42 12.969 -0.847 -3.206 1.00 0.00 O ATOM 0 H GLY A 42 10.636 -4.187 -1.942 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.719 -3.237 -1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.058 -3.460 -3.350 1.00 0.00 H new ATOM 559 N LYS A 43 10.838 -1.155 -2.756 1.00 0.00 N ATOM 560 CA LYS A 43 10.546 0.292 -2.992 1.00 0.00 C ATOM 561 C LYS A 43 10.591 1.040 -1.656 1.00 0.00 C ATOM 562 O LYS A 43 9.980 0.638 -0.689 1.00 0.00 O ATOM 563 CB LYS A 43 9.162 0.440 -3.669 1.00 0.00 C ATOM 564 CG LYS A 43 8.231 1.364 -2.857 1.00 0.00 C ATOM 565 CD LYS A 43 8.669 2.818 -3.041 1.00 0.00 C ATOM 566 CE LYS A 43 7.985 3.404 -4.277 1.00 0.00 C ATOM 567 NZ LYS A 43 8.332 4.847 -4.399 1.00 0.00 N ATOM 0 H LYS A 43 10.035 -1.728 -2.496 1.00 0.00 H new ATOM 0 HA LYS A 43 11.296 0.722 -3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.289 0.842 -4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.700 -0.542 -3.774 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.200 1.239 -3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.263 1.094 -1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.410 3.402 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.752 2.872 -3.152 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.302 2.866 -5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.904 3.284 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.705 5.297 -5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.214 5.312 -3.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.320 4.941 -4.710 1.00 0.00 H new ATOM 581 N ILE A 44 11.294 2.134 -1.597 1.00 0.00 N ATOM 582 CA ILE A 44 11.351 2.895 -0.325 1.00 0.00 C ATOM 583 C ILE A 44 9.946 3.407 0.004 1.00 0.00 C ATOM 584 O ILE A 44 9.444 4.329 -0.608 1.00 0.00 O ATOM 585 CB ILE A 44 12.350 4.059 -0.462 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.675 3.636 0.165 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.840 5.305 0.267 1.00 0.00 C ATOM 588 CD1 ILE A 44 13.434 3.282 1.632 1.00 0.00 C ATOM 0 H ILE A 44 11.828 2.531 -2.370 1.00 0.00 H new ATOM 0 HA ILE A 44 11.692 2.254 0.488 1.00 0.00 H new ATOM 0 HB ILE A 44 12.473 4.296 -1.519 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.088 2.779 -0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.404 4.442 0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.563 6.113 0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.885 5.611 -0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.708 5.079 1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 44 14.374 2.978 2.092 1.00 0.00 H new ATOM 0 HD12 ILE A 44 13.038 4.152 2.156 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.717 2.463 1.696 1.00 0.00 H new ATOM 600 N CYS A 45 9.318 2.813 0.976 1.00 0.00 N ATOM 601 CA CYS A 45 7.948 3.259 1.364 1.00 0.00 C ATOM 602 C CYS A 45 8.054 4.237 2.524 1.00 0.00 C ATOM 603 O CYS A 45 7.261 5.147 2.666 1.00 0.00 O ATOM 604 CB CYS A 45 7.096 2.060 1.798 1.00 0.00 C ATOM 605 SG CYS A 45 8.104 0.873 2.723 1.00 0.00 S ATOM 0 H CYS A 45 9.692 2.036 1.521 1.00 0.00 H new ATOM 0 HA CYS A 45 7.476 3.737 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.265 2.401 2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.665 1.576 0.922 1.00 0.00 H new ATOM 610 N ARG A 46 9.032 4.049 3.354 1.00 0.00 N ATOM 611 CA ARG A 46 9.207 4.961 4.521 1.00 0.00 C ATOM 612 C ARG A 46 10.635 4.851 5.054 1.00 0.00 C ATOM 613 O ARG A 46 11.495 4.251 4.442 1.00 0.00 O ATOM 614 CB ARG A 46 8.224 4.565 5.626 1.00 0.00 C ATOM 615 CG ARG A 46 7.151 5.645 5.771 1.00 0.00 C ATOM 616 CD ARG A 46 5.990 5.099 6.605 1.00 0.00 C ATOM 617 NE ARG A 46 5.966 5.780 7.930 1.00 0.00 N ATOM 618 CZ ARG A 46 6.830 5.452 8.851 1.00 0.00 C ATOM 619 NH1 ARG A 46 6.664 4.357 9.541 1.00 0.00 N ATOM 620 NH2 ARG A 46 7.859 6.219 9.082 1.00 0.00 N ATOM 0 H ARG A 46 9.723 3.302 3.279 1.00 0.00 H new ATOM 0 HA ARG A 46 9.016 5.987 4.207 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.760 3.608 5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.755 4.437 6.569 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.572 6.530 6.249 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.794 5.953 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.046 5.261 6.084 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.099 4.023 6.739 1.00 0.00 H new ATOM 0 HE ARG A 46 5.273 6.504 8.117 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.859 3.757 9.360 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.339 4.101 10.261 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.988 7.075 8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.535 5.963 9.802 1.00 0.00 H new ATOM 634 N ILE A 47 10.887 5.421 6.201 1.00 0.00 N ATOM 635 CA ILE A 47 12.253 5.347 6.788 1.00 0.00 C ATOM 636 C ILE A 47 12.161 4.737 8.189 1.00 0.00 C ATOM 637 O ILE A 47 11.250 5.022 8.940 1.00 0.00 O ATOM 638 CB ILE A 47 12.851 6.753 6.878 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.272 6.664 7.439 1.00 0.00 C ATOM 640 CG2 ILE A 47 11.993 7.618 7.803 1.00 0.00 C ATOM 641 CD1 ILE A 47 15.258 6.420 6.295 1.00 0.00 C ATOM 0 H ILE A 47 10.204 5.935 6.757 1.00 0.00 H new ATOM 0 HA ILE A 47 12.891 4.728 6.158 1.00 0.00 H new ATOM 0 HB ILE A 47 12.876 7.201 5.885 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.526 7.586 7.962 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.337 5.856 8.168 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.421 8.619 7.866 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.980 7.681 7.406 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.966 7.172 8.797 1.00 0.00 H new ATOM 0 HD11 ILE A 47 16.270 6.357 6.694 1.00 0.00 H new ATOM 0 HD12 ILE A 47 15.007 5.486 5.792 1.00 0.00 H new ATOM 0 HD13 ILE A 47 15.200 7.243 5.583 1.00 0.00 H new ATOM 653 N ALA A 48 13.092 3.896 8.546 1.00 0.00 N ATOM 654 CA ALA A 48 13.047 3.268 9.896 1.00 0.00 C ATOM 655 C ALA A 48 13.535 4.267 10.945 1.00 0.00 C ATOM 656 O ALA A 48 14.508 4.965 10.745 1.00 0.00 O ATOM 657 CB ALA A 48 13.946 2.030 9.913 1.00 0.00 C ATOM 0 H ALA A 48 13.881 3.617 7.962 1.00 0.00 H new ATOM 0 HA ALA A 48 12.022 2.977 10.125 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.913 1.570 10.901 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.595 1.315 9.168 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.971 2.321 9.682 1.00 0.00 H new ATOM 663 N ARG A 49 12.868 4.338 12.063 1.00 0.00 N ATOM 664 CA ARG A 49 13.296 5.289 13.127 1.00 0.00 C ATOM 665 C ARG A 49 14.305 4.595 14.043 1.00 0.00 C ATOM 666 O ARG A 49 13.979 3.662 14.748 1.00 0.00 O ATOM 667 CB ARG A 49 12.077 5.725 13.944 1.00 0.00 C ATOM 668 CG ARG A 49 11.580 7.082 13.439 1.00 0.00 C ATOM 669 CD ARG A 49 12.457 8.196 14.017 1.00 0.00 C ATOM 670 NE ARG A 49 12.417 8.139 15.505 1.00 0.00 N ATOM 671 CZ ARG A 49 11.415 8.669 16.151 1.00 0.00 C ATOM 672 NH1 ARG A 49 11.062 9.902 15.910 1.00 0.00 N ATOM 673 NH2 ARG A 49 10.767 7.966 17.038 1.00 0.00 N ATOM 0 H ARG A 49 12.045 3.779 12.286 1.00 0.00 H new ATOM 0 HA ARG A 49 13.756 6.166 12.672 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.285 4.981 13.859 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.339 5.792 15.000 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.610 7.110 12.350 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.541 7.233 13.733 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.483 8.085 13.666 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.105 9.167 13.670 1.00 0.00 H new ATOM 0 HE ARG A 49 13.173 7.686 16.019 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.569 10.451 15.216 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.279 10.316 16.415 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.044 7.002 17.226 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.984 8.380 17.543 1.00 0.00 H new ATOM 687 N GLY A 50 15.531 5.039 14.032 1.00 0.00 N ATOM 688 CA GLY A 50 16.562 4.400 14.897 1.00 0.00 C ATOM 689 C GLY A 50 17.902 4.395 14.162 1.00 0.00 C ATOM 690 O GLY A 50 18.645 5.355 14.197 1.00 0.00 O ATOM 0 H GLY A 50 15.864 5.816 13.462 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.652 4.943 15.838 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.265 3.381 15.144 1.00 0.00 H new ATOM 694 N ASP A 51 18.215 3.320 13.496 1.00 0.00 N ATOM 695 CA ASP A 51 19.507 3.255 12.756 1.00 0.00 C ATOM 696 C ASP A 51 19.724 1.840 12.211 1.00 0.00 C ATOM 697 O ASP A 51 20.722 1.205 12.489 1.00 0.00 O ATOM 698 CB ASP A 51 20.653 3.617 13.704 1.00 0.00 C ATOM 699 CG ASP A 51 21.265 4.955 13.281 1.00 0.00 C ATOM 700 OD1 ASP A 51 21.030 5.363 12.156 1.00 0.00 O ATOM 701 OD2 ASP A 51 21.958 5.548 14.091 1.00 0.00 O ATOM 0 H ASP A 51 17.634 2.484 13.431 1.00 0.00 H new ATOM 0 HA ASP A 51 19.481 3.959 11.924 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.285 3.681 14.728 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.413 2.836 13.687 1.00 0.00 H new ATOM 706 N TRP A 52 18.802 1.342 11.429 1.00 0.00 N ATOM 707 CA TRP A 52 18.970 -0.030 10.862 1.00 0.00 C ATOM 708 C TRP A 52 18.833 0.029 9.342 1.00 0.00 C ATOM 709 O TRP A 52 19.804 0.166 8.625 1.00 0.00 O ATOM 710 CB TRP A 52 17.911 -0.991 11.433 1.00 0.00 C ATOM 711 CG TRP A 52 16.891 -0.239 12.231 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.849 0.449 11.712 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.797 -0.096 13.677 1.00 0.00 C ATOM 714 NE1 TRP A 52 15.123 1.009 12.749 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.669 0.701 13.980 1.00 0.00 C ATOM 716 CE3 TRP A 52 17.577 -0.575 14.745 1.00 0.00 C ATOM 717 CZ2 TRP A 52 15.325 1.012 15.295 1.00 0.00 C ATOM 718 CZ3 TRP A 52 17.234 -0.266 16.071 1.00 0.00 C ATOM 719 CH2 TRP A 52 16.110 0.527 16.346 1.00 0.00 C ATOM 0 H TRP A 52 17.944 1.823 11.159 1.00 0.00 H new ATOM 0 HA TRP A 52 19.959 -0.400 11.134 1.00 0.00 H new ATOM 0 HB2 TRP A 52 17.421 -1.526 10.619 1.00 0.00 H new ATOM 0 HB3 TRP A 52 18.393 -1.739 12.062 1.00 0.00 H new ATOM 0 HD1 TRP A 52 15.621 0.546 10.661 1.00 0.00 H new ATOM 0 HE1 TRP A 52 14.287 1.579 12.620 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.446 -1.185 14.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.459 1.623 15.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 17.839 -0.641 16.884 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.851 0.763 17.368 1.00 0.00 H new ATOM 730 N ASN A 53 17.634 -0.077 8.845 1.00 0.00 N ATOM 731 CA ASN A 53 17.429 -0.028 7.369 1.00 0.00 C ATOM 732 C ASN A 53 16.085 0.634 7.062 1.00 0.00 C ATOM 733 O ASN A 53 15.124 0.475 7.788 1.00 0.00 O ATOM 734 CB ASN A 53 17.434 -1.452 6.808 1.00 0.00 C ATOM 735 CG ASN A 53 17.855 -1.422 5.337 1.00 0.00 C ATOM 736 OD1 ASN A 53 18.895 -0.718 4.979 1.00 0.00 O flip ATOM 737 ND2 ASN A 53 17.229 -2.047 4.504 1.00 0.00 N flip ATOM 0 H ASN A 53 16.784 -0.196 9.397 1.00 0.00 H new ATOM 0 HA ASN A 53 18.232 0.549 6.909 1.00 0.00 H new ATOM 0 HB2 ASN A 53 18.120 -2.077 7.380 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.443 -1.895 6.904 1.00 0.00 H new ATOM 0 HD21 ASN A 53 16.417 -2.597 4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.516 -2.022 3.526 1.00 0.00 H new ATOM 744 N ASP A 54 16.007 1.374 5.990 1.00 0.00 N ATOM 745 CA ASP A 54 14.725 2.045 5.638 1.00 0.00 C ATOM 746 C ASP A 54 13.657 0.989 5.341 1.00 0.00 C ATOM 747 O ASP A 54 13.885 -0.196 5.482 1.00 0.00 O ATOM 748 CB ASP A 54 14.934 2.925 4.403 1.00 0.00 C ATOM 749 CG ASP A 54 15.951 4.021 4.726 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.718 3.835 5.658 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.948 5.028 4.037 1.00 0.00 O ATOM 0 H ASP A 54 16.777 1.543 5.342 1.00 0.00 H new ATOM 0 HA ASP A 54 14.397 2.663 6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 54 15.287 2.320 3.568 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.988 3.371 4.096 1.00 0.00 H new ATOM 756 N ASP A 55 12.490 1.410 4.933 1.00 0.00 N ATOM 757 CA ASP A 55 11.409 0.431 4.630 1.00 0.00 C ATOM 758 C ASP A 55 11.384 0.144 3.126 1.00 0.00 C ATOM 759 O ASP A 55 11.762 0.972 2.322 1.00 0.00 O ATOM 760 CB ASP A 55 10.060 1.012 5.060 1.00 0.00 C ATOM 761 CG ASP A 55 10.186 1.613 6.461 1.00 0.00 C ATOM 762 OD1 ASP A 55 11.058 2.444 6.652 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.407 1.232 7.319 1.00 0.00 O ATOM 0 H ASP A 55 12.240 2.389 4.797 1.00 0.00 H new ATOM 0 HA ASP A 55 11.597 -0.495 5.173 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.739 1.777 4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.298 0.233 5.054 1.00 0.00 H new ATOM 768 N ARG A 56 10.945 -1.023 2.741 1.00 0.00 N ATOM 769 CA ARG A 56 10.901 -1.361 1.290 1.00 0.00 C ATOM 770 C ARG A 56 9.541 -1.963 0.941 1.00 0.00 C ATOM 771 O ARG A 56 9.104 -2.928 1.539 1.00 0.00 O ATOM 772 CB ARG A 56 11.998 -2.377 0.972 1.00 0.00 C ATOM 773 CG ARG A 56 13.341 -1.864 1.492 1.00 0.00 C ATOM 774 CD ARG A 56 14.251 -1.531 0.308 1.00 0.00 C ATOM 775 NE ARG A 56 15.666 -1.470 0.769 1.00 0.00 N ATOM 776 CZ ARG A 56 16.585 -0.969 -0.010 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.824 -1.516 -1.171 1.00 0.00 N ATOM 778 NH2 ARG A 56 17.263 0.077 0.371 1.00 0.00 N ATOM 0 H ARG A 56 10.615 -1.757 3.368 1.00 0.00 H new ATOM 0 HA ARG A 56 11.057 -0.455 0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.762 -3.337 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 56 12.053 -2.543 -0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.190 -0.978 2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.810 -2.617 2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.143 -2.286 -0.470 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.959 -0.577 -0.131 1.00 0.00 H new ATOM 0 HE ARG A 56 15.917 -1.820 1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.293 -2.334 -1.468 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.542 -1.125 -1.781 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.075 0.504 1.278 1.00 0.00 H new ATOM 0 HH22 ARG A 56 17.981 0.469 -0.238 1.00 0.00 H new ATOM 792 N CYS A 57 8.872 -1.408 -0.029 1.00 0.00 N ATOM 793 CA CYS A 57 7.546 -1.951 -0.426 1.00 0.00 C ATOM 794 C CYS A 57 7.713 -3.407 -0.836 1.00 0.00 C ATOM 795 O CYS A 57 8.733 -3.788 -1.378 1.00 0.00 O ATOM 796 CB CYS A 57 7.004 -1.166 -1.615 1.00 0.00 C ATOM 797 SG CYS A 57 6.043 0.244 -1.027 1.00 0.00 S ATOM 0 H CYS A 57 9.188 -0.600 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 57 6.854 -1.869 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.827 -0.822 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.380 -1.810 -2.235 1.00 0.00 H new ATOM 802 N THR A 58 6.715 -4.213 -0.588 1.00 0.00 N ATOM 803 CA THR A 58 6.798 -5.649 -0.968 1.00 0.00 C ATOM 804 C THR A 58 6.642 -5.781 -2.485 1.00 0.00 C ATOM 805 O THR A 58 7.024 -6.772 -3.075 1.00 0.00 O ATOM 806 CB THR A 58 5.676 -6.422 -0.269 1.00 0.00 C ATOM 807 OG1 THR A 58 4.925 -5.532 0.546 1.00 0.00 O ATOM 808 CG2 THR A 58 6.278 -7.529 0.598 1.00 0.00 C ATOM 0 H THR A 58 5.843 -3.935 -0.137 1.00 0.00 H new ATOM 0 HA THR A 58 7.763 -6.055 -0.665 1.00 0.00 H new ATOM 0 HB THR A 58 5.021 -6.868 -1.018 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.206 -6.025 0.992 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.478 -8.078 1.095 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.851 -8.212 -0.030 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.935 -7.088 1.348 1.00 0.00 H new ATOM 816 N GLY A 59 6.085 -4.786 -3.121 1.00 0.00 N ATOM 817 CA GLY A 59 5.906 -4.850 -4.599 1.00 0.00 C ATOM 818 C GLY A 59 4.552 -5.481 -4.923 1.00 0.00 C ATOM 819 O GLY A 59 4.076 -5.412 -6.039 1.00 0.00 O ATOM 0 H GLY A 59 5.746 -3.931 -2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.964 -3.849 -5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.708 -5.435 -5.048 1.00 0.00 H new ATOM 823 N GLN A 60 3.931 -6.100 -3.960 1.00 0.00 N ATOM 824 CA GLN A 60 2.611 -6.738 -4.219 1.00 0.00 C ATOM 825 C GLN A 60 1.578 -6.229 -3.210 1.00 0.00 C ATOM 826 O GLN A 60 0.394 -6.456 -3.357 1.00 0.00 O ATOM 827 CB GLN A 60 2.747 -8.255 -4.084 1.00 0.00 C ATOM 828 CG GLN A 60 3.743 -8.775 -5.120 1.00 0.00 C ATOM 829 CD GLN A 60 3.884 -10.292 -4.977 1.00 0.00 C ATOM 830 OE1 GLN A 60 3.002 -10.949 -4.462 1.00 0.00 O ATOM 831 NE2 GLN A 60 4.963 -10.878 -5.414 1.00 0.00 N ATOM 0 H GLN A 60 4.279 -6.192 -3.006 1.00 0.00 H new ATOM 0 HA GLN A 60 2.282 -6.485 -5.227 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.084 -8.512 -3.080 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.777 -8.731 -4.226 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.403 -8.524 -6.125 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.712 -8.295 -4.982 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.704 -10.326 -5.847 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.067 -11.889 -5.324 1.00 0.00 H new ATOM 840 N SER A 61 2.010 -5.544 -2.185 1.00 0.00 N ATOM 841 CA SER A 61 1.038 -5.034 -1.177 1.00 0.00 C ATOM 842 C SER A 61 0.900 -3.516 -1.312 1.00 0.00 C ATOM 843 O SER A 61 1.870 -2.808 -1.498 1.00 0.00 O ATOM 844 CB SER A 61 1.532 -5.379 0.229 1.00 0.00 C ATOM 845 OG SER A 61 0.414 -5.660 1.062 1.00 0.00 O ATOM 0 H SER A 61 2.988 -5.317 -2.003 1.00 0.00 H new ATOM 0 HA SER A 61 0.067 -5.499 -1.347 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.199 -6.241 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.107 -4.549 0.639 1.00 0.00 H new ATOM 0 HG SER A 61 0.726 -5.883 1.964 1.00 0.00 H new ATOM 851 N ALA A 62 -0.301 -3.012 -1.218 1.00 0.00 N ATOM 852 CA ALA A 62 -0.506 -1.540 -1.338 1.00 0.00 C ATOM 853 C ALA A 62 0.189 -0.834 -0.173 1.00 0.00 C ATOM 854 O ALA A 62 0.852 0.168 -0.348 1.00 0.00 O ATOM 855 CB ALA A 62 -2.004 -1.228 -1.300 1.00 0.00 C ATOM 0 H ALA A 62 -1.149 -3.557 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.085 -1.190 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.154 -0.152 -1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.502 -1.732 -2.128 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.425 -1.577 -0.357 1.00 0.00 H new ATOM 861 N ASP A 63 0.044 -1.352 1.017 1.00 0.00 N ATOM 862 CA ASP A 63 0.699 -0.711 2.190 1.00 0.00 C ATOM 863 C ASP A 63 2.173 -1.114 2.228 1.00 0.00 C ATOM 864 O ASP A 63 2.649 -1.843 1.380 1.00 0.00 O ATOM 865 CB ASP A 63 0.010 -1.169 3.475 1.00 0.00 C ATOM 866 CG ASP A 63 -1.508 -1.129 3.283 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.953 -0.414 2.400 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.198 -1.814 4.020 1.00 0.00 O ATOM 0 H ASP A 63 -0.499 -2.190 1.226 1.00 0.00 H new ATOM 0 HA ASP A 63 0.619 0.373 2.105 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.328 -2.180 3.730 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.299 -0.524 4.305 1.00 0.00 H new ATOM 873 N CYS A 64 2.901 -0.643 3.200 1.00 0.00 N ATOM 874 CA CYS A 64 4.344 -0.997 3.286 1.00 0.00 C ATOM 875 C CYS A 64 4.609 -1.768 4.577 1.00 0.00 C ATOM 876 O CYS A 64 4.119 -1.411 5.630 1.00 0.00 O ATOM 877 CB CYS A 64 5.185 0.290 3.243 1.00 0.00 C ATOM 878 SG CYS A 64 6.807 0.022 4.009 1.00 0.00 S ATOM 0 H CYS A 64 2.559 -0.028 3.939 1.00 0.00 H new ATOM 0 HA CYS A 64 4.621 -1.629 2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.314 0.612 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.660 1.091 3.763 1.00 0.00 H new ATOM 883 N PRO A 65 5.393 -2.806 4.447 1.00 0.00 N ATOM 884 CA PRO A 65 5.770 -3.658 5.577 1.00 0.00 C ATOM 885 C PRO A 65 6.886 -2.989 6.387 1.00 0.00 C ATOM 886 O PRO A 65 7.694 -2.253 5.854 1.00 0.00 O ATOM 887 CB PRO A 65 6.271 -4.933 4.902 1.00 0.00 C ATOM 888 CG PRO A 65 6.681 -4.552 3.465 1.00 0.00 C ATOM 889 CD PRO A 65 5.976 -3.230 3.151 1.00 0.00 C ATOM 0 HA PRO A 65 4.955 -3.845 6.276 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.118 -5.350 5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.492 -5.695 4.891 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.763 -4.444 3.385 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.385 -5.327 2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.676 -2.487 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.205 -3.361 2.392 1.00 0.00 H new ATOM 897 N ARG A 66 6.939 -3.233 7.668 1.00 0.00 N ATOM 898 CA ARG A 66 8.006 -2.602 8.498 1.00 0.00 C ATOM 899 C ARG A 66 8.724 -3.672 9.320 1.00 0.00 C ATOM 900 O ARG A 66 8.234 -4.770 9.497 1.00 0.00 O ATOM 901 CB ARG A 66 7.383 -1.576 9.446 1.00 0.00 C ATOM 902 CG ARG A 66 6.007 -2.064 9.898 1.00 0.00 C ATOM 903 CD ARG A 66 5.693 -1.495 11.283 1.00 0.00 C ATOM 904 NE ARG A 66 4.304 -1.868 11.672 1.00 0.00 N ATOM 905 CZ ARG A 66 4.037 -2.188 12.909 1.00 0.00 C ATOM 906 NH1 ARG A 66 4.385 -1.390 13.880 1.00 0.00 N ATOM 907 NH2 ARG A 66 3.419 -3.308 13.175 1.00 0.00 N ATOM 0 H ARG A 66 6.293 -3.839 8.174 1.00 0.00 H new ATOM 0 HA ARG A 66 8.720 -2.107 7.840 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.029 -1.426 10.311 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.292 -0.612 8.946 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.246 -1.751 9.183 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.988 -3.153 9.928 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.403 -1.880 12.015 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.801 -0.410 11.275 1.00 0.00 H new ATOM 0 HE ARG A 66 3.562 -1.873 10.972 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.866 -0.515 13.673 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.176 -1.641 14.846 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.145 -3.932 12.416 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.210 -3.558 14.142 1.00 0.00 H new ATOM 921 N ASN A 67 9.881 -3.354 9.830 1.00 0.00 N ATOM 922 CA ASN A 67 10.635 -4.341 10.648 1.00 0.00 C ATOM 923 C ASN A 67 9.971 -4.462 12.021 1.00 0.00 C ATOM 924 O ASN A 67 9.111 -3.674 12.361 1.00 0.00 O ATOM 925 CB ASN A 67 12.077 -3.856 10.819 1.00 0.00 C ATOM 926 CG ASN A 67 12.969 -4.526 9.772 1.00 0.00 C ATOM 927 OD1 ASN A 67 12.547 -4.759 8.657 1.00 0.00 O ATOM 928 ND2 ASN A 67 14.194 -4.846 10.087 1.00 0.00 N ATOM 0 H ASN A 67 10.338 -2.449 9.714 1.00 0.00 H new ATOM 0 HA ASN A 67 10.634 -5.312 10.153 1.00 0.00 H new ATOM 0 HB2 ASN A 67 12.123 -2.772 10.711 1.00 0.00 H new ATOM 0 HB3 ASN A 67 12.435 -4.092 11.821 1.00 0.00 H new ATOM 0 HD21 ASN A 67 14.798 -5.292 9.397 1.00 0.00 H new ATOM 0 HD22 ASN A 67 14.548 -4.650 11.023 1.00 0.00 H new ATOM 935 N PRO A 68 10.390 -5.447 12.773 1.00 0.00 N ATOM 936 CA PRO A 68 9.853 -5.698 14.120 1.00 0.00 C ATOM 937 C PRO A 68 10.503 -4.752 15.136 1.00 0.00 C ATOM 938 O PRO A 68 10.348 -4.909 16.332 1.00 0.00 O ATOM 939 CB PRO A 68 10.251 -7.148 14.399 1.00 0.00 C ATOM 940 CG PRO A 68 11.458 -7.455 13.478 1.00 0.00 C ATOM 941 CD PRO A 68 11.432 -6.405 12.350 1.00 0.00 C ATOM 0 HA PRO A 68 8.778 -5.534 14.192 1.00 0.00 H new ATOM 0 HB2 PRO A 68 10.518 -7.283 15.447 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.422 -7.825 14.192 1.00 0.00 H new ATOM 0 HG2 PRO A 68 12.393 -7.402 14.035 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.387 -8.463 13.070 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.400 -5.917 12.237 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.190 -6.858 11.389 1.00 0.00 H new ATOM 949 N TRP A 69 11.232 -3.772 14.672 1.00 0.00 N ATOM 950 CA TRP A 69 11.891 -2.823 15.610 1.00 0.00 C ATOM 951 C TRP A 69 11.565 -1.388 15.193 1.00 0.00 C ATOM 952 O TRP A 69 12.373 -0.493 15.331 1.00 0.00 O ATOM 953 CB TRP A 69 13.406 -3.037 15.567 1.00 0.00 C ATOM 954 CG TRP A 69 13.701 -4.502 15.589 1.00 0.00 C ATOM 955 CD1 TRP A 69 14.416 -5.163 14.650 1.00 0.00 C ATOM 956 CD2 TRP A 69 13.301 -5.497 16.575 1.00 0.00 C ATOM 957 NE1 TRP A 69 14.480 -6.501 14.997 1.00 0.00 N ATOM 958 CE2 TRP A 69 13.808 -6.756 16.176 1.00 0.00 C ATOM 959 CE3 TRP A 69 12.554 -5.431 17.766 1.00 0.00 C ATOM 960 CZ2 TRP A 69 13.583 -7.908 16.931 1.00 0.00 C ATOM 961 CZ3 TRP A 69 12.326 -6.589 18.529 1.00 0.00 C ATOM 962 CH2 TRP A 69 12.840 -7.825 18.111 1.00 0.00 C ATOM 0 H TRP A 69 11.398 -3.589 13.682 1.00 0.00 H new ATOM 0 HA TRP A 69 11.528 -2.998 16.623 1.00 0.00 H new ATOM 0 HB2 TRP A 69 13.823 -2.584 14.667 1.00 0.00 H new ATOM 0 HB3 TRP A 69 13.878 -2.547 16.419 1.00 0.00 H new ATOM 0 HD1 TRP A 69 14.864 -4.719 13.773 1.00 0.00 H new ATOM 0 HE1 TRP A 69 14.964 -7.212 14.449 1.00 0.00 H new ATOM 0 HE3 TRP A 69 12.153 -4.484 18.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 13.981 -8.858 16.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 11.752 -6.527 19.442 1.00 0.00 H new ATOM 0 HH2 TRP A 69 12.662 -8.712 18.701 1.00 0.00 H new ATOM 973 N ASN A 70 10.385 -1.166 14.683 1.00 0.00 N ATOM 974 CA ASN A 70 10.007 0.210 14.255 1.00 0.00 C ATOM 975 C ASN A 70 9.032 0.809 15.271 1.00 0.00 C ATOM 976 O ASN A 70 7.835 0.826 15.061 1.00 0.00 O ATOM 977 CB ASN A 70 9.340 0.148 12.879 1.00 0.00 C ATOM 978 CG ASN A 70 9.938 1.227 11.976 1.00 0.00 C ATOM 979 OD1 ASN A 70 10.396 0.940 10.888 1.00 0.00 O ATOM 980 ND2 ASN A 70 9.954 2.466 12.384 1.00 0.00 N ATOM 0 H ASN A 70 9.667 -1.877 14.544 1.00 0.00 H new ATOM 0 HA ASN A 70 10.899 0.834 14.198 1.00 0.00 H new ATOM 0 HB2 ASN A 70 9.488 -0.836 12.435 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.264 0.295 12.977 1.00 0.00 H new ATOM 0 HD21 ASN A 70 10.351 3.194 11.790 1.00 0.00 H new ATOM 0 HD22 ASN A 70 9.569 2.707 13.297 1.00 0.00 H new ATOM 987 N GLY A 71 9.534 1.301 16.371 1.00 0.00 N ATOM 988 CA GLY A 71 8.635 1.898 17.399 1.00 0.00 C ATOM 989 C GLY A 71 9.386 2.992 18.159 1.00 0.00 C ATOM 990 O GLY A 71 9.660 2.791 19.331 1.00 0.00 O ATOM 991 OXT GLY A 71 9.672 4.014 17.558 1.00 0.00 O ATOM 0 H GLY A 71 10.527 1.315 16.602 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.747 2.315 16.923 1.00 0.00 H new ATOM 0 HA3 GLY A 71 8.294 1.128 18.091 1.00 0.00 H new TER 995 GLY A 71