USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 49 CYS SG : rot -113:sc= -2.77 USER MOD Set 1.2: A 50 ASN : amide:sc= -2.4 K(o=-5.2,f=-8.4!) USER MOD Set 2.1: A 24 HIS : no HD1:sc= -1.5 K(o=-2.4,f=-3.1) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= -0.854 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -56:sc= 0.352 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -119:sc= -1.53 (180deg=-5.24!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -76:sc= 0.159 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0714 USER MOD Single : A 46 HIS : no HD1:sc= -0.244 X(o=-0.24,f=0.058) USER MOD Single : A 48 HIS : no HD1:sc= -12.1! C(o=-12!,f=-15!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= -0.151 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.601 -4.190 -19.936 1.00 0.00 N ATOM 2 CA GLY A 1 -12.643 -5.108 -19.350 1.00 0.00 C ATOM 3 C GLY A 1 -13.048 -5.558 -17.960 1.00 0.00 C ATOM 4 O GLY A 1 -13.377 -4.736 -17.105 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.279 -3.912 -20.885 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.529 -4.655 -20.007 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.683 -3.344 -19.336 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.539 -5.980 -19.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.666 -4.628 -19.303 1.00 0.00 H new ATOM 8 N SER A 2 -13.024 -6.868 -17.733 1.00 0.00 N ATOM 9 CA SER A 2 -13.397 -7.427 -16.439 1.00 0.00 C ATOM 10 C SER A 2 -12.427 -8.529 -16.024 1.00 0.00 C ATOM 11 O SER A 2 -12.454 -9.632 -16.568 1.00 0.00 O ATOM 12 CB SER A 2 -14.823 -7.979 -16.489 1.00 0.00 C ATOM 13 OG SER A 2 -15.763 -6.942 -16.714 1.00 0.00 O ATOM 0 H SER A 2 -12.750 -7.562 -18.429 1.00 0.00 H new ATOM 0 HA SER A 2 -13.351 -6.628 -15.699 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.901 -8.723 -17.282 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.053 -8.486 -15.552 1.00 0.00 H new ATOM 0 HG SER A 2 -16.667 -7.320 -16.743 1.00 0.00 H new ATOM 19 N SER A 3 -11.571 -8.221 -15.055 1.00 0.00 N ATOM 20 CA SER A 3 -10.589 -9.183 -14.568 1.00 0.00 C ATOM 21 C SER A 3 -10.997 -9.733 -13.205 1.00 0.00 C ATOM 22 O SER A 3 -10.795 -9.088 -12.177 1.00 0.00 O ATOM 23 CB SER A 3 -9.208 -8.531 -14.475 1.00 0.00 C ATOM 24 OG SER A 3 -8.266 -9.414 -13.892 1.00 0.00 O ATOM 0 H SER A 3 -11.538 -7.313 -14.592 1.00 0.00 H new ATOM 0 HA SER A 3 -10.545 -10.011 -15.276 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.872 -8.241 -15.470 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.272 -7.619 -13.882 1.00 0.00 H new ATOM 0 HG SER A 3 -7.391 -8.975 -13.845 1.00 0.00 H new ATOM 30 N GLY A 4 -11.573 -10.931 -13.205 1.00 0.00 N ATOM 31 CA GLY A 4 -12.002 -11.549 -11.964 1.00 0.00 C ATOM 32 C GLY A 4 -12.906 -10.646 -11.148 1.00 0.00 C ATOM 33 O GLY A 4 -12.720 -10.498 -9.940 1.00 0.00 O ATOM 0 H GLY A 4 -11.750 -11.485 -14.043 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.527 -12.478 -12.187 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.126 -11.812 -11.371 1.00 0.00 H new ATOM 37 N SER A 5 -13.886 -10.038 -11.810 1.00 0.00 N ATOM 38 CA SER A 5 -14.818 -9.140 -11.140 1.00 0.00 C ATOM 39 C SER A 5 -14.075 -7.995 -10.458 1.00 0.00 C ATOM 40 O SER A 5 -14.441 -7.567 -9.363 1.00 0.00 O ATOM 41 CB SER A 5 -15.648 -9.909 -10.110 1.00 0.00 C ATOM 42 OG SER A 5 -16.727 -9.122 -9.634 1.00 0.00 O ATOM 0 H SER A 5 -14.054 -10.151 -12.810 1.00 0.00 H new ATOM 0 HA SER A 5 -15.484 -8.720 -11.893 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.032 -10.825 -10.559 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.013 -10.205 -9.275 1.00 0.00 H new ATOM 0 HG SER A 5 -16.382 -8.283 -9.264 1.00 0.00 H new ATOM 48 N SER A 6 -13.030 -7.503 -11.115 1.00 0.00 N ATOM 49 CA SER A 6 -12.232 -6.409 -10.572 1.00 0.00 C ATOM 50 C SER A 6 -13.107 -5.197 -10.268 1.00 0.00 C ATOM 51 O SER A 6 -13.904 -4.768 -11.100 1.00 0.00 O ATOM 52 CB SER A 6 -11.126 -6.020 -11.555 1.00 0.00 C ATOM 53 OG SER A 6 -9.989 -5.520 -10.873 1.00 0.00 O ATOM 0 H SER A 6 -12.716 -7.844 -12.024 1.00 0.00 H new ATOM 0 HA SER A 6 -11.778 -6.750 -9.642 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.844 -6.888 -12.151 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.500 -5.265 -12.247 1.00 0.00 H new ATOM 0 HG SER A 6 -9.296 -5.280 -11.524 1.00 0.00 H new ATOM 59 N GLY A 7 -12.951 -4.650 -9.066 1.00 0.00 N ATOM 60 CA GLY A 7 -13.733 -3.493 -8.671 1.00 0.00 C ATOM 61 C GLY A 7 -13.312 -2.941 -7.323 1.00 0.00 C ATOM 62 O GLY A 7 -14.061 -3.025 -6.350 1.00 0.00 O ATOM 0 H GLY A 7 -12.297 -4.987 -8.359 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.631 -2.714 -9.427 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.788 -3.766 -8.635 1.00 0.00 H new ATOM 66 N SER A 8 -12.109 -2.378 -7.265 1.00 0.00 N ATOM 67 CA SER A 8 -11.587 -1.816 -6.025 1.00 0.00 C ATOM 68 C SER A 8 -12.373 -0.572 -5.620 1.00 0.00 C ATOM 69 O SER A 8 -13.013 0.070 -6.452 1.00 0.00 O ATOM 70 CB SER A 8 -10.106 -1.468 -6.182 1.00 0.00 C ATOM 71 OG SER A 8 -9.941 -0.209 -6.809 1.00 0.00 O ATOM 0 H SER A 8 -11.478 -2.299 -8.062 1.00 0.00 H new ATOM 0 HA SER A 8 -11.696 -2.565 -5.241 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.627 -1.456 -5.203 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.609 -2.239 -6.771 1.00 0.00 H new ATOM 0 HG SER A 8 -8.985 -0.010 -6.896 1.00 0.00 H new ATOM 77 N SER A 9 -12.319 -0.239 -4.334 1.00 0.00 N ATOM 78 CA SER A 9 -13.028 0.925 -3.816 1.00 0.00 C ATOM 79 C SER A 9 -12.061 1.897 -3.147 1.00 0.00 C ATOM 80 O SER A 9 -11.082 1.501 -2.514 1.00 0.00 O ATOM 81 CB SER A 9 -14.104 0.491 -2.818 1.00 0.00 C ATOM 82 OG SER A 9 -14.914 -0.538 -3.358 1.00 0.00 O ATOM 0 H SER A 9 -11.792 -0.759 -3.632 1.00 0.00 H new ATOM 0 HA SER A 9 -13.504 1.433 -4.655 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.633 0.143 -1.899 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.725 1.346 -2.553 1.00 0.00 H new ATOM 0 HG SER A 9 -15.593 -0.799 -2.701 1.00 0.00 H new ATOM 88 N PRO A 10 -12.340 3.201 -3.290 1.00 0.00 N ATOM 89 CA PRO A 10 -11.508 4.258 -2.707 1.00 0.00 C ATOM 90 C PRO A 10 -11.609 4.302 -1.186 1.00 0.00 C ATOM 91 O PRO A 10 -11.013 5.164 -0.540 1.00 0.00 O ATOM 92 CB PRO A 10 -12.081 5.539 -3.319 1.00 0.00 C ATOM 93 CG PRO A 10 -13.492 5.200 -3.654 1.00 0.00 C ATOM 94 CD PRO A 10 -13.491 3.745 -4.031 1.00 0.00 C ATOM 0 HA PRO A 10 -10.449 4.106 -2.917 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.030 6.371 -2.616 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.524 5.837 -4.207 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.149 5.382 -2.804 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.856 5.816 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -14.421 3.255 -3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.377 3.609 -5.106 1.00 0.00 H new ATOM 102 N SER A 11 -12.367 3.368 -0.620 1.00 0.00 N ATOM 103 CA SER A 11 -12.548 3.303 0.825 1.00 0.00 C ATOM 104 C SER A 11 -11.201 3.278 1.541 1.00 0.00 C ATOM 105 O SER A 11 -10.918 4.128 2.387 1.00 0.00 O ATOM 106 CB SER A 11 -13.362 2.065 1.203 1.00 0.00 C ATOM 107 OG SER A 11 -14.745 2.272 0.969 1.00 0.00 O ATOM 0 H SER A 11 -12.865 2.646 -1.140 1.00 0.00 H new ATOM 0 HA SER A 11 -13.090 4.195 1.139 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.016 1.208 0.624 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.200 1.826 2.254 1.00 0.00 H new ATOM 0 HG SER A 11 -15.243 1.465 1.217 1.00 0.00 H new ATOM 113 N LEU A 12 -10.373 2.298 1.197 1.00 0.00 N ATOM 114 CA LEU A 12 -9.055 2.160 1.806 1.00 0.00 C ATOM 115 C LEU A 12 -8.133 3.294 1.370 1.00 0.00 C ATOM 116 O LEU A 12 -7.101 3.545 1.994 1.00 0.00 O ATOM 117 CB LEU A 12 -8.437 0.812 1.431 1.00 0.00 C ATOM 118 CG LEU A 12 -9.247 -0.427 1.812 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.812 -1.625 0.982 1.00 0.00 C ATOM 120 CD2 LEU A 12 -9.102 -0.723 3.297 1.00 0.00 C ATOM 0 H LEU A 12 -10.591 1.587 0.499 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.175 2.209 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.273 0.797 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.457 0.740 1.903 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.298 -0.229 1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.399 -2.498 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.969 -1.411 -0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.755 -1.826 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.685 -1.608 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.053 -0.901 3.532 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.464 0.128 3.875 1.00 0.00 H new ATOM 132 N LEU A 13 -8.512 3.979 0.296 1.00 0.00 N ATOM 133 CA LEU A 13 -7.720 5.089 -0.223 1.00 0.00 C ATOM 134 C LEU A 13 -8.070 6.389 0.494 1.00 0.00 C ATOM 135 O LEU A 13 -7.248 7.300 0.582 1.00 0.00 O ATOM 136 CB LEU A 13 -7.949 5.245 -1.727 1.00 0.00 C ATOM 137 CG LEU A 13 -7.247 4.224 -2.623 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.745 4.466 -2.632 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.558 2.807 -2.162 1.00 0.00 C ATOM 0 H LEU A 13 -9.363 3.785 -0.232 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.668 4.868 -0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.021 5.190 -1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.623 6.242 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.620 4.344 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.262 3.730 -3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.540 5.468 -3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.356 4.374 -1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.050 2.094 -2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.213 2.674 -1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.634 2.637 -2.208 1.00 0.00 H new ATOM 151 N GLU A 14 -9.294 6.465 1.006 1.00 0.00 N ATOM 152 CA GLU A 14 -9.752 7.654 1.717 1.00 0.00 C ATOM 153 C GLU A 14 -8.663 8.185 2.645 1.00 0.00 C ATOM 154 O GLU A 14 -8.220 9.328 2.532 1.00 0.00 O ATOM 155 CB GLU A 14 -11.015 7.340 2.521 1.00 0.00 C ATOM 156 CG GLU A 14 -12.303 7.647 1.777 1.00 0.00 C ATOM 157 CD GLU A 14 -12.616 9.131 1.740 1.00 0.00 C ATOM 158 OE1 GLU A 14 -11.964 9.856 0.960 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.513 9.566 2.492 1.00 0.00 O ATOM 0 H GLU A 14 -9.986 5.719 0.942 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.983 8.422 0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.007 6.285 2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.996 7.912 3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.228 7.270 0.757 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.128 7.117 2.253 1.00 0.00 H new ATOM 166 N PRO A 15 -8.222 7.337 3.585 1.00 0.00 N ATOM 167 CA PRO A 15 -7.180 7.698 4.552 1.00 0.00 C ATOM 168 C PRO A 15 -5.809 7.842 3.900 1.00 0.00 C ATOM 169 O PRO A 15 -5.040 8.741 4.240 1.00 0.00 O ATOM 170 CB PRO A 15 -7.185 6.523 5.533 1.00 0.00 C ATOM 171 CG PRO A 15 -7.716 5.375 4.747 1.00 0.00 C ATOM 172 CD PRO A 15 -8.705 5.959 3.777 1.00 0.00 C ATOM 0 HA PRO A 15 -7.375 8.663 5.020 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.183 6.316 5.908 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.812 6.733 6.399 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.913 4.857 4.222 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.194 4.644 5.399 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.722 5.405 2.838 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.719 5.941 4.177 1.00 0.00 H new ATOM 180 N LEU A 16 -5.510 6.952 2.960 1.00 0.00 N ATOM 181 CA LEU A 16 -4.231 6.981 2.259 1.00 0.00 C ATOM 182 C LEU A 16 -4.174 8.147 1.277 1.00 0.00 C ATOM 183 O LEU A 16 -3.106 8.495 0.772 1.00 0.00 O ATOM 184 CB LEU A 16 -4.004 5.663 1.517 1.00 0.00 C ATOM 185 CG LEU A 16 -3.931 4.407 2.386 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.718 3.172 1.523 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.820 4.536 3.417 1.00 0.00 C ATOM 0 H LEU A 16 -6.135 6.202 2.666 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.442 7.115 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.809 5.533 0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.076 5.743 0.951 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.879 4.298 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.669 2.288 2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.547 3.070 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.785 3.272 0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.783 3.633 4.027 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.865 4.670 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.015 5.397 4.056 1.00 0.00 H new ATOM 199 N LEU A 17 -5.329 8.748 1.013 1.00 0.00 N ATOM 200 CA LEU A 17 -5.411 9.877 0.094 1.00 0.00 C ATOM 201 C LEU A 17 -5.389 11.200 0.853 1.00 0.00 C ATOM 202 O LEU A 17 -4.641 12.114 0.506 1.00 0.00 O ATOM 203 CB LEU A 17 -6.682 9.781 -0.751 1.00 0.00 C ATOM 204 CG LEU A 17 -6.682 8.712 -1.845 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.062 8.593 -2.474 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.637 9.033 -2.904 1.00 0.00 C ATOM 0 H LEU A 17 -6.221 8.472 1.423 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.542 9.842 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.524 9.591 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.858 10.750 -1.218 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.428 7.754 -1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.043 7.828 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.788 8.316 -1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.345 9.549 -2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.651 8.262 -3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.861 10.000 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.650 9.067 -2.443 1.00 0.00 H new ATOM 218 N ALA A 18 -6.214 11.294 1.891 1.00 0.00 N ATOM 219 CA ALA A 18 -6.287 12.503 2.701 1.00 0.00 C ATOM 220 C ALA A 18 -4.963 12.769 3.410 1.00 0.00 C ATOM 221 O ALA A 18 -4.689 13.892 3.832 1.00 0.00 O ATOM 222 CB ALA A 18 -7.417 12.392 3.714 1.00 0.00 C ATOM 0 H ALA A 18 -6.841 10.547 2.190 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.490 13.344 2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.460 13.302 4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.363 12.257 3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.238 11.537 4.366 1.00 0.00 H new ATOM 228 N MET A 19 -4.146 11.729 3.539 1.00 0.00 N ATOM 229 CA MET A 19 -2.851 11.851 4.197 1.00 0.00 C ATOM 230 C MET A 19 -1.840 12.537 3.283 1.00 0.00 C ATOM 231 O MET A 19 -0.877 13.143 3.751 1.00 0.00 O ATOM 232 CB MET A 19 -2.331 10.472 4.609 1.00 0.00 C ATOM 233 CG MET A 19 -3.103 9.852 5.762 1.00 0.00 C ATOM 234 SD MET A 19 -2.420 10.293 7.371 1.00 0.00 S ATOM 235 CE MET A 19 -1.658 8.745 7.852 1.00 0.00 C ATOM 0 H MET A 19 -4.358 10.792 3.196 1.00 0.00 H new ATOM 0 HA MET A 19 -2.981 12.463 5.090 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.378 9.803 3.750 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.281 10.557 4.889 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.143 10.174 5.713 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.100 8.767 5.655 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.118 8.383 8.772 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.800 8.008 7.061 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.592 8.900 8.016 1.00 0.00 H new ATOM 245 N GLY A 20 -2.065 12.436 1.977 1.00 0.00 N ATOM 246 CA GLY A 20 -1.165 13.050 1.019 1.00 0.00 C ATOM 247 C GLY A 20 -0.769 12.102 -0.096 1.00 0.00 C ATOM 248 O GLY A 20 -0.585 12.519 -1.239 1.00 0.00 O ATOM 0 H GLY A 20 -2.855 11.940 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.642 13.931 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.269 13.393 1.536 1.00 0.00 H new ATOM 252 N PHE A 21 -0.636 10.822 0.237 1.00 0.00 N ATOM 253 CA PHE A 21 -0.257 9.812 -0.744 1.00 0.00 C ATOM 254 C PHE A 21 -1.304 9.706 -1.848 1.00 0.00 C ATOM 255 O PHE A 21 -2.509 9.764 -1.603 1.00 0.00 O ATOM 256 CB PHE A 21 -0.076 8.453 -0.064 1.00 0.00 C ATOM 257 CG PHE A 21 0.635 8.533 1.256 1.00 0.00 C ATOM 258 CD1 PHE A 21 2.018 8.599 1.310 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.079 8.544 2.444 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.675 8.671 2.524 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.572 8.617 3.660 1.00 0.00 C ATOM 262 CZ PHE A 21 1.951 8.682 3.701 1.00 0.00 C ATOM 0 H PHE A 21 -0.785 10.460 1.179 1.00 0.00 H new ATOM 0 HA PHE A 21 0.689 10.115 -1.193 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.055 7.998 0.087 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.483 7.794 -0.729 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.589 8.594 0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.158 8.495 2.419 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.754 8.719 2.553 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.003 8.623 4.578 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.462 8.741 4.651 1.00 0.00 H new ATOM 272 N PRO A 22 -0.835 9.548 -3.095 1.00 0.00 N ATOM 273 CA PRO A 22 -1.714 9.430 -4.262 1.00 0.00 C ATOM 274 C PRO A 22 -2.482 8.113 -4.279 1.00 0.00 C ATOM 275 O PRO A 22 -2.572 7.422 -3.264 1.00 0.00 O ATOM 276 CB PRO A 22 -0.744 9.499 -5.444 1.00 0.00 C ATOM 277 CG PRO A 22 0.557 9.023 -4.895 1.00 0.00 C ATOM 278 CD PRO A 22 0.589 9.471 -3.460 1.00 0.00 C ATOM 0 HA PRO A 22 -2.480 10.205 -4.275 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.080 8.870 -6.269 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.663 10.515 -5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.638 7.938 -4.967 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.393 9.443 -5.454 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.128 8.763 -2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.084 10.436 -3.351 1.00 0.00 H new ATOM 286 N VAL A 23 -3.035 7.771 -5.438 1.00 0.00 N ATOM 287 CA VAL A 23 -3.795 6.536 -5.587 1.00 0.00 C ATOM 288 C VAL A 23 -2.881 5.367 -5.937 1.00 0.00 C ATOM 289 O VAL A 23 -2.833 4.366 -5.221 1.00 0.00 O ATOM 290 CB VAL A 23 -4.877 6.670 -6.676 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.348 5.298 -7.133 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.045 7.501 -6.165 1.00 0.00 C ATOM 0 H VAL A 23 -2.971 8.332 -6.288 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.276 6.344 -4.628 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.443 7.183 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.112 5.413 -7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.504 4.741 -7.540 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.766 4.756 -6.285 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.800 7.586 -6.946 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.480 7.018 -5.290 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.692 8.495 -5.892 1.00 0.00 H new ATOM 302 N HIS A 24 -2.156 5.500 -7.043 1.00 0.00 N ATOM 303 CA HIS A 24 -1.240 4.455 -7.488 1.00 0.00 C ATOM 304 C HIS A 24 -0.338 4.001 -6.345 1.00 0.00 C ATOM 305 O HIS A 24 -0.036 2.815 -6.211 1.00 0.00 O ATOM 306 CB HIS A 24 -0.391 4.955 -8.656 1.00 0.00 C ATOM 307 CG HIS A 24 -0.141 6.432 -8.626 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.581 7.290 -9.612 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.508 7.202 -7.721 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.214 8.524 -9.315 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.448 8.497 -8.172 1.00 0.00 N ATOM 0 H HIS A 24 -2.185 6.321 -7.648 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.833 3.603 -7.819 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.566 4.433 -8.649 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.888 4.698 -9.592 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.984 6.861 -6.814 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.420 9.404 -9.906 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.850 9.308 -7.701 1.00 0.00 H new ATOM 320 N THR A 25 0.092 4.953 -5.522 1.00 0.00 N ATOM 321 CA THR A 25 0.962 4.651 -4.392 1.00 0.00 C ATOM 322 C THR A 25 0.188 3.968 -3.270 1.00 0.00 C ATOM 323 O THR A 25 0.547 2.875 -2.833 1.00 0.00 O ATOM 324 CB THR A 25 1.627 5.926 -3.839 1.00 0.00 C ATOM 325 OG1 THR A 25 2.384 6.570 -4.870 1.00 0.00 O ATOM 326 CG2 THR A 25 2.536 5.596 -2.665 1.00 0.00 C ATOM 0 H THR A 25 -0.148 5.940 -5.617 1.00 0.00 H new ATOM 0 HA THR A 25 1.735 3.977 -4.759 1.00 0.00 H new ATOM 0 HB THR A 25 0.842 6.598 -3.492 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.802 7.380 -4.511 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.994 6.512 -2.291 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.951 5.133 -1.871 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.315 4.907 -2.991 1.00 0.00 H new ATOM 334 N ALA A 26 -0.875 4.618 -2.809 1.00 0.00 N ATOM 335 CA ALA A 26 -1.701 4.071 -1.740 1.00 0.00 C ATOM 336 C ALA A 26 -2.125 2.640 -2.051 1.00 0.00 C ATOM 337 O ALA A 26 -2.248 1.808 -1.151 1.00 0.00 O ATOM 338 CB ALA A 26 -2.923 4.949 -1.515 1.00 0.00 C ATOM 0 H ALA A 26 -1.185 5.525 -3.159 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.106 4.055 -0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.531 4.528 -0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.603 5.954 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.512 4.995 -2.431 1.00 0.00 H new ATOM 344 N LEU A 27 -2.349 2.359 -3.330 1.00 0.00 N ATOM 345 CA LEU A 27 -2.760 1.028 -3.761 1.00 0.00 C ATOM 346 C LEU A 27 -1.621 0.027 -3.601 1.00 0.00 C ATOM 347 O LEU A 27 -1.838 -1.122 -3.216 1.00 0.00 O ATOM 348 CB LEU A 27 -3.223 1.062 -5.219 1.00 0.00 C ATOM 349 CG LEU A 27 -4.446 1.931 -5.515 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.383 2.475 -6.933 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.728 1.139 -5.301 1.00 0.00 C ATOM 0 H LEU A 27 -2.253 3.036 -4.087 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.590 0.710 -3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.395 1.414 -5.834 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.443 0.042 -5.533 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.445 2.774 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.261 3.091 -7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.483 3.079 -7.051 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.359 1.646 -7.640 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.588 1.773 -5.516 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.738 0.276 -5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.778 0.800 -4.266 1.00 0.00 H new ATOM 363 N LYS A 28 -0.404 0.472 -3.896 1.00 0.00 N ATOM 364 CA LYS A 28 0.772 -0.383 -3.782 1.00 0.00 C ATOM 365 C LYS A 28 0.927 -0.908 -2.358 1.00 0.00 C ATOM 366 O LYS A 28 1.030 -2.114 -2.139 1.00 0.00 O ATOM 367 CB LYS A 28 2.029 0.387 -4.193 1.00 0.00 C ATOM 368 CG LYS A 28 2.354 0.277 -5.672 1.00 0.00 C ATOM 369 CD LYS A 28 3.653 0.988 -6.012 1.00 0.00 C ATOM 370 CE LYS A 28 3.638 1.527 -7.435 1.00 0.00 C ATOM 371 NZ LYS A 28 4.085 0.504 -8.420 1.00 0.00 N ATOM 0 H LYS A 28 -0.206 1.420 -4.216 1.00 0.00 H new ATOM 0 HA LYS A 28 0.639 -1.233 -4.451 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.901 1.438 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.876 0.018 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.429 -0.774 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.540 0.705 -6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.814 1.809 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.489 0.299 -5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.631 1.858 -7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.286 2.401 -7.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.061 0.910 -9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.056 0.206 -8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.451 -0.320 -8.377 1.00 0.00 H new ATOM 385 N ALA A 29 0.942 0.006 -1.394 1.00 0.00 N ATOM 386 CA ALA A 29 1.080 -0.365 0.009 1.00 0.00 C ATOM 387 C ALA A 29 -0.054 -1.285 0.448 1.00 0.00 C ATOM 388 O ALA A 29 0.164 -2.254 1.176 1.00 0.00 O ATOM 389 CB ALA A 29 1.122 0.879 0.883 1.00 0.00 C ATOM 0 H ALA A 29 0.860 1.009 -1.559 1.00 0.00 H new ATOM 0 HA ALA A 29 2.018 -0.908 0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.225 0.586 1.928 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.971 1.498 0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.200 1.445 0.754 1.00 0.00 H new ATOM 395 N LEU A 30 -1.267 -0.975 0.001 1.00 0.00 N ATOM 396 CA LEU A 30 -2.437 -1.774 0.349 1.00 0.00 C ATOM 397 C LEU A 30 -2.290 -3.205 -0.158 1.00 0.00 C ATOM 398 O LEU A 30 -2.388 -4.160 0.612 1.00 0.00 O ATOM 399 CB LEU A 30 -3.702 -1.142 -0.235 1.00 0.00 C ATOM 400 CG LEU A 30 -4.258 0.066 0.520 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.461 0.643 -0.209 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.630 -0.320 1.944 1.00 0.00 C ATOM 0 H LEU A 30 -1.465 -0.177 -0.602 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.519 -1.800 1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.493 -0.839 -1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.478 -1.906 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.483 0.832 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.843 1.502 0.343 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.164 0.958 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.240 -0.116 -0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.024 0.552 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.388 -1.103 1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.745 -0.686 2.465 1.00 0.00 H new ATOM 414 N ALA A 31 -2.051 -3.345 -1.458 1.00 0.00 N ATOM 415 CA ALA A 31 -1.886 -4.659 -2.067 1.00 0.00 C ATOM 416 C ALA A 31 -0.721 -5.414 -1.436 1.00 0.00 C ATOM 417 O ALA A 31 -0.765 -6.636 -1.292 1.00 0.00 O ATOM 418 CB ALA A 31 -1.678 -4.523 -3.568 1.00 0.00 C ATOM 0 H ALA A 31 -1.967 -2.565 -2.109 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.796 -5.232 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.556 -5.512 -4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.544 -4.031 -4.012 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.785 -3.928 -3.759 1.00 0.00 H new ATOM 424 N ALA A 32 0.321 -4.679 -1.061 1.00 0.00 N ATOM 425 CA ALA A 32 1.497 -5.279 -0.444 1.00 0.00 C ATOM 426 C ALA A 32 1.175 -5.811 0.949 1.00 0.00 C ATOM 427 O ALA A 32 1.342 -7.000 1.225 1.00 0.00 O ATOM 428 CB ALA A 32 2.632 -4.268 -0.376 1.00 0.00 C ATOM 0 H ALA A 32 0.374 -3.667 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 32 1.812 -6.120 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.504 -4.730 0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.888 -3.940 -1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.319 -3.409 0.217 1.00 0.00 H new ATOM 434 N THR A 33 0.714 -4.923 1.824 1.00 0.00 N ATOM 435 CA THR A 33 0.371 -5.303 3.189 1.00 0.00 C ATOM 436 C THR A 33 -0.659 -6.427 3.204 1.00 0.00 C ATOM 437 O THR A 33 -0.446 -7.468 3.824 1.00 0.00 O ATOM 438 CB THR A 33 -0.182 -4.105 3.983 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.367 -3.605 3.354 1.00 0.00 O ATOM 440 CG2 THR A 33 0.854 -2.995 4.079 1.00 0.00 C ATOM 0 H THR A 33 0.570 -3.936 1.612 1.00 0.00 H new ATOM 0 HA THR A 33 1.290 -5.650 3.661 1.00 0.00 H new ATOM 0 HB THR A 33 -0.422 -4.445 4.990 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.122 -3.089 2.558 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.441 -2.160 4.644 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.744 -3.370 4.585 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.121 -2.659 3.077 1.00 0.00 H new ATOM 448 N GLY A 34 -1.777 -6.209 2.518 1.00 0.00 N ATOM 449 CA GLY A 34 -2.823 -7.214 2.466 1.00 0.00 C ATOM 450 C GLY A 34 -4.208 -6.616 2.612 1.00 0.00 C ATOM 451 O GLY A 34 -5.070 -7.186 3.282 1.00 0.00 O ATOM 0 H GLY A 34 -1.977 -5.355 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.760 -7.751 1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.661 -7.945 3.258 1.00 0.00 H new ATOM 455 N ARG A 35 -4.423 -5.464 1.984 1.00 0.00 N ATOM 456 CA ARG A 35 -5.713 -4.787 2.050 1.00 0.00 C ATOM 457 C ARG A 35 -6.335 -4.937 3.435 1.00 0.00 C ATOM 458 O ARG A 35 -7.538 -5.165 3.566 1.00 0.00 O ATOM 459 CB ARG A 35 -6.662 -5.349 0.990 1.00 0.00 C ATOM 460 CG ARG A 35 -6.317 -4.916 -0.426 1.00 0.00 C ATOM 461 CD ARG A 35 -5.288 -5.841 -1.056 1.00 0.00 C ATOM 462 NE ARG A 35 -5.818 -7.184 -1.272 1.00 0.00 N ATOM 463 CZ ARG A 35 -5.073 -8.217 -1.650 1.00 0.00 C ATOM 464 NH1 ARG A 35 -3.772 -8.061 -1.853 1.00 0.00 N ATOM 465 NH2 ARG A 35 -5.629 -9.409 -1.826 1.00 0.00 N ATOM 0 H ARG A 35 -3.721 -4.980 1.424 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.549 -3.727 1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.648 -6.438 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.679 -5.032 1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.221 -4.907 -1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.931 -3.897 -0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.960 -5.423 -2.008 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.410 -5.897 -0.413 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.816 -7.338 -1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.341 -7.146 -1.719 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.202 -8.856 -2.143 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.630 -9.533 -1.671 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.056 -10.201 -2.116 1.00 0.00 H new ATOM 479 N LYS A 36 -5.508 -4.807 4.467 1.00 0.00 N ATOM 480 CA LYS A 36 -5.976 -4.926 5.843 1.00 0.00 C ATOM 481 C LYS A 36 -6.597 -3.618 6.322 1.00 0.00 C ATOM 482 O LYS A 36 -7.803 -3.543 6.563 1.00 0.00 O ATOM 483 CB LYS A 36 -4.819 -5.320 6.764 1.00 0.00 C ATOM 484 CG LYS A 36 -4.498 -6.804 6.736 1.00 0.00 C ATOM 485 CD LYS A 36 -3.392 -7.154 7.718 1.00 0.00 C ATOM 486 CE LYS A 36 -3.283 -8.658 7.922 1.00 0.00 C ATOM 487 NZ LYS A 36 -4.334 -9.171 8.843 1.00 0.00 N ATOM 0 H LYS A 36 -4.510 -4.619 4.376 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.740 -5.703 5.875 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.930 -4.759 6.477 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.063 -5.029 7.786 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.394 -7.376 6.977 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.197 -7.093 5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.442 -6.766 7.351 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.586 -6.669 8.675 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.367 -9.162 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.299 -8.899 8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.225 -10.199 8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.239 -8.709 9.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.273 -8.964 8.448 1.00 0.00 H new ATOM 501 N THR A 37 -5.768 -2.587 6.455 1.00 0.00 N ATOM 502 CA THR A 37 -6.236 -1.283 6.905 1.00 0.00 C ATOM 503 C THR A 37 -5.298 -0.173 6.444 1.00 0.00 C ATOM 504 O THR A 37 -4.212 -0.439 5.931 1.00 0.00 O ATOM 505 CB THR A 37 -6.363 -1.229 8.439 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.094 -0.061 8.829 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.990 -1.216 9.095 1.00 0.00 C ATOM 0 H THR A 37 -4.768 -2.631 6.257 1.00 0.00 H new ATOM 0 HA THR A 37 -7.220 -1.131 6.462 1.00 0.00 H new ATOM 0 HB THR A 37 -6.898 -2.119 8.769 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.172 -0.035 9.806 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.105 -1.178 10.178 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.447 -2.120 8.819 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.434 -0.341 8.758 1.00 0.00 H new ATOM 515 N ALA A 38 -5.724 1.072 6.631 1.00 0.00 N ATOM 516 CA ALA A 38 -4.921 2.222 6.237 1.00 0.00 C ATOM 517 C ALA A 38 -3.561 2.203 6.926 1.00 0.00 C ATOM 518 O ALA A 38 -2.521 2.205 6.268 1.00 0.00 O ATOM 519 CB ALA A 38 -5.658 3.515 6.554 1.00 0.00 C ATOM 0 H ALA A 38 -6.622 1.309 7.053 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.755 2.167 5.161 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.046 4.366 6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.603 3.538 6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.854 3.569 7.625 1.00 0.00 H new ATOM 525 N GLU A 39 -3.576 2.186 8.255 1.00 0.00 N ATOM 526 CA GLU A 39 -2.343 2.169 9.033 1.00 0.00 C ATOM 527 C GLU A 39 -1.324 1.216 8.416 1.00 0.00 C ATOM 528 O GLU A 39 -0.218 1.620 8.059 1.00 0.00 O ATOM 529 CB GLU A 39 -2.631 1.759 10.479 1.00 0.00 C ATOM 530 CG GLU A 39 -1.424 1.868 11.395 1.00 0.00 C ATOM 531 CD GLU A 39 -0.609 0.589 11.441 1.00 0.00 C ATOM 532 OE1 GLU A 39 -1.180 -0.487 11.166 1.00 0.00 O ATOM 533 OE2 GLU A 39 0.597 0.665 11.753 1.00 0.00 O ATOM 0 H GLU A 39 -4.428 2.184 8.815 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.925 3.176 9.025 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.432 2.384 10.872 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.994 0.731 10.491 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.789 2.687 11.057 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.758 2.118 12.402 1.00 0.00 H new ATOM 540 N GLU A 40 -1.706 -0.052 8.294 1.00 0.00 N ATOM 541 CA GLU A 40 -0.825 -1.063 7.721 1.00 0.00 C ATOM 542 C GLU A 40 -0.112 -0.525 6.484 1.00 0.00 C ATOM 543 O GLU A 40 1.068 -0.799 6.266 1.00 0.00 O ATOM 544 CB GLU A 40 -1.620 -2.319 7.360 1.00 0.00 C ATOM 545 CG GLU A 40 -1.698 -3.335 8.487 1.00 0.00 C ATOM 546 CD GLU A 40 -2.874 -3.091 9.412 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.791 -2.164 10.245 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.878 -3.826 9.304 1.00 0.00 O ATOM 0 H GLU A 40 -2.619 -0.403 8.584 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.074 -1.320 8.468 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.631 -2.029 7.073 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.164 -2.790 6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.775 -4.336 8.064 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.774 -3.303 9.064 1.00 0.00 H new ATOM 555 N ALA A 41 -0.837 0.241 5.676 1.00 0.00 N ATOM 556 CA ALA A 41 -0.275 0.819 4.462 1.00 0.00 C ATOM 557 C ALA A 41 0.770 1.880 4.791 1.00 0.00 C ATOM 558 O ALA A 41 1.804 1.974 4.129 1.00 0.00 O ATOM 559 CB ALA A 41 -1.379 1.412 3.599 1.00 0.00 C ATOM 0 H ALA A 41 -1.816 0.476 5.841 1.00 0.00 H new ATOM 0 HA ALA A 41 0.218 0.022 3.905 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.944 1.840 2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.087 0.630 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.898 2.192 4.157 1.00 0.00 H new ATOM 565 N LEU A 42 0.493 2.677 5.817 1.00 0.00 N ATOM 566 CA LEU A 42 1.409 3.733 6.234 1.00 0.00 C ATOM 567 C LEU A 42 2.768 3.155 6.617 1.00 0.00 C ATOM 568 O LEU A 42 3.806 3.766 6.367 1.00 0.00 O ATOM 569 CB LEU A 42 0.821 4.509 7.413 1.00 0.00 C ATOM 570 CG LEU A 42 -0.038 5.723 7.056 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.839 6.901 6.661 1.00 0.00 C ATOM 572 CD2 LEU A 42 -1.008 5.378 5.935 1.00 0.00 C ATOM 0 H LEU A 42 -0.358 2.612 6.375 1.00 0.00 H new ATOM 0 HA LEU A 42 1.548 4.413 5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.217 3.824 8.008 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.642 4.844 8.047 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.616 6.007 7.936 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.210 7.755 6.411 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.492 7.163 7.493 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.444 6.630 5.796 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.611 6.253 5.694 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.449 5.068 5.052 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.660 4.565 6.255 1.00 0.00 H new ATOM 584 N ALA A 43 2.752 1.973 7.224 1.00 0.00 N ATOM 585 CA ALA A 43 3.982 1.310 7.639 1.00 0.00 C ATOM 586 C ALA A 43 4.796 0.858 6.431 1.00 0.00 C ATOM 587 O ALA A 43 6.016 0.720 6.509 1.00 0.00 O ATOM 588 CB ALA A 43 3.666 0.125 8.538 1.00 0.00 C ATOM 0 H ALA A 43 1.900 1.455 7.439 1.00 0.00 H new ATOM 0 HA ALA A 43 4.581 2.028 8.200 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.594 -0.360 8.840 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.133 0.472 9.423 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.044 -0.587 7.996 1.00 0.00 H new ATOM 594 N TRP A 44 4.112 0.628 5.316 1.00 0.00 N ATOM 595 CA TRP A 44 4.772 0.190 4.091 1.00 0.00 C ATOM 596 C TRP A 44 5.186 1.384 3.239 1.00 0.00 C ATOM 597 O TRP A 44 6.122 1.296 2.442 1.00 0.00 O ATOM 598 CB TRP A 44 3.847 -0.728 3.289 1.00 0.00 C ATOM 599 CG TRP A 44 4.430 -1.160 1.978 1.00 0.00 C ATOM 600 CD1 TRP A 44 5.063 -2.341 1.712 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.436 -0.415 0.755 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.462 -2.374 0.397 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.088 -1.205 -0.211 1.00 0.00 C ATOM 604 CE3 TRP A 44 3.952 0.842 0.383 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.268 -0.777 -1.524 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.132 1.265 -0.921 1.00 0.00 C ATOM 607 CH2 TRP A 44 4.784 0.457 -1.861 1.00 0.00 C ATOM 0 H TRP A 44 3.101 0.737 5.235 1.00 0.00 H new ATOM 0 HA TRP A 44 5.669 -0.363 4.369 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.618 -1.611 3.885 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.904 -0.213 3.107 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.226 -3.132 2.429 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.956 -3.144 -0.053 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.447 1.471 1.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.772 -1.397 -2.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.763 2.235 -1.220 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.907 0.816 -2.872 1.00 0.00 H new ATOM 618 N LEU A 45 4.486 2.500 3.411 1.00 0.00 N ATOM 619 CA LEU A 45 4.782 3.713 2.657 1.00 0.00 C ATOM 620 C LEU A 45 5.955 4.466 3.276 1.00 0.00 C ATOM 621 O LEU A 45 6.715 5.137 2.577 1.00 0.00 O ATOM 622 CB LEU A 45 3.550 4.618 2.605 1.00 0.00 C ATOM 623 CG LEU A 45 2.336 4.059 1.862 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.048 4.606 2.456 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.423 4.385 0.378 1.00 0.00 C ATOM 0 H LEU A 45 3.709 2.590 4.066 1.00 0.00 H new ATOM 0 HA LEU A 45 5.055 3.423 1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.250 4.849 3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.836 5.560 2.136 1.00 0.00 H new ATOM 0 HG LEU A 45 2.332 2.975 1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.195 4.197 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.982 4.321 3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.042 5.693 2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.551 3.980 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.453 5.466 0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.328 3.943 -0.039 1.00 0.00 H new ATOM 637 N HIS A 46 6.098 4.349 4.593 1.00 0.00 N ATOM 638 CA HIS A 46 7.181 5.016 5.306 1.00 0.00 C ATOM 639 C HIS A 46 8.505 4.290 5.088 1.00 0.00 C ATOM 640 O HIS A 46 9.573 4.821 5.391 1.00 0.00 O ATOM 641 CB HIS A 46 6.867 5.089 6.801 1.00 0.00 C ATOM 642 CG HIS A 46 6.082 6.305 7.189 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.645 7.559 7.304 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.771 6.454 7.488 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.713 8.426 7.658 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.567 7.781 7.777 1.00 0.00 N ATOM 0 H HIS A 46 5.478 3.799 5.187 1.00 0.00 H new ATOM 0 HA HIS A 46 7.273 6.028 4.911 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.309 4.199 7.091 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.802 5.076 7.361 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.024 5.674 7.498 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.863 9.483 7.822 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.675 8.200 8.041 1.00 0.00 H new ATOM 655 N ASP A 47 8.426 3.073 4.561 1.00 0.00 N ATOM 656 CA ASP A 47 9.618 2.274 4.301 1.00 0.00 C ATOM 657 C ASP A 47 9.914 2.209 2.806 1.00 0.00 C ATOM 658 O ASP A 47 11.043 1.935 2.397 1.00 0.00 O ATOM 659 CB ASP A 47 9.442 0.861 4.861 1.00 0.00 C ATOM 660 CG ASP A 47 10.757 0.239 5.288 1.00 0.00 C ATOM 661 OD1 ASP A 47 11.666 0.994 5.692 1.00 0.00 O ATOM 662 OD2 ASP A 47 10.878 -1.002 5.217 1.00 0.00 O ATOM 0 H ASP A 47 7.549 2.618 4.306 1.00 0.00 H new ATOM 0 HA ASP A 47 10.462 2.752 4.799 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.765 0.893 5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.973 0.230 4.106 1.00 0.00 H new ATOM 667 N HIS A 48 8.892 2.461 1.994 1.00 0.00 N ATOM 668 CA HIS A 48 9.043 2.431 0.544 1.00 0.00 C ATOM 669 C HIS A 48 9.268 3.835 -0.009 1.00 0.00 C ATOM 670 O HIS A 48 10.066 4.032 -0.926 1.00 0.00 O ATOM 671 CB HIS A 48 7.807 1.807 -0.106 1.00 0.00 C ATOM 672 CG HIS A 48 7.886 0.317 -0.234 1.00 0.00 C ATOM 673 ND1 HIS A 48 7.884 -0.335 -1.450 1.00 0.00 N ATOM 674 CD2 HIS A 48 7.972 -0.650 0.709 1.00 0.00 C ATOM 675 CE1 HIS A 48 7.963 -1.638 -1.248 1.00 0.00 C ATOM 676 NE2 HIS A 48 8.019 -1.856 0.053 1.00 0.00 N ATOM 0 H HIS A 48 7.951 2.688 2.316 1.00 0.00 H new ATOM 0 HA HIS A 48 9.916 1.822 0.308 1.00 0.00 H new ATOM 0 HB2 HIS A 48 6.927 2.067 0.482 1.00 0.00 H new ATOM 0 HB3 HIS A 48 7.668 2.242 -1.096 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.999 -0.501 1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 48 7.979 -2.396 -2.017 1.00 0.00 H new ATOM 0 HE2 HIS A 48 8.086 -2.771 0.499 1.00 0.00 H new ATOM 685 N CYS A 49 8.559 4.808 0.554 1.00 0.00 N ATOM 686 CA CYS A 49 8.680 6.194 0.117 1.00 0.00 C ATOM 687 C CYS A 49 10.145 6.589 -0.039 1.00 0.00 C ATOM 688 O CYS A 49 11.026 6.004 0.591 1.00 0.00 O ATOM 689 CB CYS A 49 7.991 7.127 1.114 1.00 0.00 C ATOM 690 SG CYS A 49 8.397 8.875 0.891 1.00 0.00 S ATOM 0 H CYS A 49 7.895 4.662 1.314 1.00 0.00 H new ATOM 0 HA CYS A 49 8.192 6.287 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.912 7.002 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.266 6.827 2.125 1.00 0.00 H new ATOM 0 HG CYS A 49 9.080 9.296 1.914 1.00 0.00 H new ATOM 696 N ASN A 50 10.398 7.583 -0.883 1.00 0.00 N ATOM 697 CA ASN A 50 11.757 8.055 -1.124 1.00 0.00 C ATOM 698 C ASN A 50 12.532 7.064 -1.987 1.00 0.00 C ATOM 699 O ASN A 50 13.707 6.793 -1.736 1.00 0.00 O ATOM 700 CB ASN A 50 12.486 8.272 0.204 1.00 0.00 C ATOM 701 CG ASN A 50 11.607 8.937 1.245 1.00 0.00 C ATOM 702 OD1 ASN A 50 11.005 9.980 0.990 1.00 0.00 O ATOM 703 ND2 ASN A 50 11.529 8.334 2.425 1.00 0.00 N ATOM 0 H ASN A 50 9.680 8.078 -1.412 1.00 0.00 H new ATOM 0 HA ASN A 50 11.697 9.004 -1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 50 12.833 7.312 0.586 1.00 0.00 H new ATOM 0 HB3 ASN A 50 13.370 8.886 0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 50 10.952 8.734 3.165 1.00 0.00 H new ATOM 0 HD22 ASN A 50 12.046 7.471 2.592 1.00 0.00 H new ATOM 710 N ASP A 51 11.867 6.526 -3.003 1.00 0.00 N ATOM 711 CA ASP A 51 12.493 5.566 -3.905 1.00 0.00 C ATOM 712 C ASP A 51 12.471 6.076 -5.342 1.00 0.00 C ATOM 713 O ASP A 51 11.529 6.740 -5.777 1.00 0.00 O ATOM 714 CB ASP A 51 11.782 4.215 -3.819 1.00 0.00 C ATOM 715 CG ASP A 51 12.374 3.316 -2.752 1.00 0.00 C ATOM 716 OD1 ASP A 51 12.623 3.808 -1.632 1.00 0.00 O ATOM 717 OD2 ASP A 51 12.590 2.119 -3.037 1.00 0.00 O ATOM 0 H ASP A 51 10.894 6.738 -3.223 1.00 0.00 H new ATOM 0 HA ASP A 51 13.532 5.441 -3.599 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.725 4.377 -3.608 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.841 3.714 -4.785 1.00 0.00 H new ATOM 722 N PRO A 52 13.533 5.762 -6.099 1.00 0.00 N ATOM 723 CA PRO A 52 13.659 6.179 -7.498 1.00 0.00 C ATOM 724 C PRO A 52 12.673 5.457 -8.410 1.00 0.00 C ATOM 725 O PRO A 52 12.507 5.821 -9.574 1.00 0.00 O ATOM 726 CB PRO A 52 15.097 5.793 -7.855 1.00 0.00 C ATOM 727 CG PRO A 52 15.434 4.682 -6.921 1.00 0.00 C ATOM 728 CD PRO A 52 14.691 4.974 -5.646 1.00 0.00 C ATOM 0 HA PRO A 52 13.442 7.239 -7.628 1.00 0.00 H new ATOM 0 HB2 PRO A 52 15.175 5.474 -8.894 1.00 0.00 H new ATOM 0 HB3 PRO A 52 15.776 6.636 -7.729 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.135 3.719 -7.335 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.508 4.633 -6.744 1.00 0.00 H new ATOM 0 HD2 PRO A 52 14.382 4.058 -5.142 1.00 0.00 H new ATOM 0 HD3 PRO A 52 15.307 5.533 -4.941 1.00 0.00 H new ATOM 736 N SER A 53 12.019 4.431 -7.873 1.00 0.00 N ATOM 737 CA SER A 53 11.051 3.656 -8.639 1.00 0.00 C ATOM 738 C SER A 53 9.624 4.057 -8.276 1.00 0.00 C ATOM 739 O SER A 53 8.672 3.708 -8.975 1.00 0.00 O ATOM 740 CB SER A 53 11.251 2.160 -8.389 1.00 0.00 C ATOM 741 OG SER A 53 10.709 1.775 -7.138 1.00 0.00 O ATOM 0 H SER A 53 12.143 4.118 -6.910 1.00 0.00 H new ATOM 0 HA SER A 53 11.211 3.865 -9.697 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.776 1.588 -9.186 1.00 0.00 H new ATOM 0 HB3 SER A 53 12.314 1.922 -8.417 1.00 0.00 H new ATOM 0 HG SER A 53 10.848 0.814 -7.003 1.00 0.00 H new ATOM 747 N LEU A 54 9.484 4.793 -7.179 1.00 0.00 N ATOM 748 CA LEU A 54 8.174 5.243 -6.722 1.00 0.00 C ATOM 749 C LEU A 54 8.087 6.766 -6.732 1.00 0.00 C ATOM 750 O LEU A 54 7.524 7.372 -5.821 1.00 0.00 O ATOM 751 CB LEU A 54 7.895 4.715 -5.314 1.00 0.00 C ATOM 752 CG LEU A 54 7.925 3.195 -5.149 1.00 0.00 C ATOM 753 CD1 LEU A 54 8.227 2.821 -3.706 1.00 0.00 C ATOM 754 CD2 LEU A 54 6.606 2.583 -5.596 1.00 0.00 C ATOM 0 H LEU A 54 10.261 5.091 -6.590 1.00 0.00 H new ATOM 0 HA LEU A 54 7.423 4.850 -7.407 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.627 5.149 -4.633 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.915 5.075 -5.000 1.00 0.00 H new ATOM 0 HG LEU A 54 8.719 2.796 -5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.244 1.736 -3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.197 3.227 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.456 3.232 -3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.646 1.501 -5.471 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.794 2.988 -4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.432 2.821 -6.645 1.00 0.00 H new ATOM 766 N ASP A 55 8.647 7.378 -7.770 1.00 0.00 N ATOM 767 CA ASP A 55 8.630 8.830 -7.902 1.00 0.00 C ATOM 768 C ASP A 55 7.255 9.391 -7.554 1.00 0.00 C ATOM 769 O ASP A 55 6.263 9.083 -8.214 1.00 0.00 O ATOM 770 CB ASP A 55 9.017 9.239 -9.324 1.00 0.00 C ATOM 771 CG ASP A 55 8.241 8.475 -10.378 1.00 0.00 C ATOM 772 OD1 ASP A 55 8.577 7.298 -10.625 1.00 0.00 O ATOM 773 OD2 ASP A 55 7.297 9.053 -10.956 1.00 0.00 O ATOM 0 H ASP A 55 9.118 6.891 -8.532 1.00 0.00 H new ATOM 0 HA ASP A 55 9.358 9.242 -7.203 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.842 10.307 -9.452 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.084 9.071 -9.470 1.00 0.00 H new ATOM 778 N ASP A 56 7.204 10.215 -6.513 1.00 0.00 N ATOM 779 CA ASP A 56 5.951 10.820 -6.077 1.00 0.00 C ATOM 780 C ASP A 56 6.029 12.342 -6.144 1.00 0.00 C ATOM 781 O ASP A 56 7.102 12.938 -6.043 1.00 0.00 O ATOM 782 CB ASP A 56 5.614 10.376 -4.653 1.00 0.00 C ATOM 783 CG ASP A 56 6.690 10.762 -3.657 1.00 0.00 C ATOM 784 OD1 ASP A 56 7.822 10.249 -3.779 1.00 0.00 O ATOM 785 OD2 ASP A 56 6.400 11.576 -2.755 1.00 0.00 O ATOM 0 H ASP A 56 8.016 10.479 -5.955 1.00 0.00 H new ATOM 0 HA ASP A 56 5.162 10.485 -6.750 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.666 10.822 -4.351 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.477 9.295 -4.635 1.00 0.00 H new ATOM 790 N PRO A 57 4.866 12.987 -6.320 1.00 0.00 N ATOM 791 CA PRO A 57 4.777 14.448 -6.405 1.00 0.00 C ATOM 792 C PRO A 57 5.064 15.125 -5.069 1.00 0.00 C ATOM 793 O PRO A 57 5.777 16.128 -5.012 1.00 0.00 O ATOM 794 CB PRO A 57 3.326 14.691 -6.826 1.00 0.00 C ATOM 795 CG PRO A 57 2.586 13.491 -6.345 1.00 0.00 C ATOM 796 CD PRO A 57 3.550 12.341 -6.448 1.00 0.00 C ATOM 0 HA PRO A 57 5.511 14.861 -7.097 1.00 0.00 H new ATOM 0 HB2 PRO A 57 2.932 15.604 -6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.241 14.802 -7.907 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.249 13.627 -5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 57 1.698 13.311 -6.951 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.385 11.606 -5.660 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.450 11.817 -7.399 1.00 0.00 H new ATOM 804 N ILE A 58 4.507 14.571 -3.998 1.00 0.00 N ATOM 805 CA ILE A 58 4.705 15.122 -2.663 1.00 0.00 C ATOM 806 C ILE A 58 6.149 15.568 -2.461 1.00 0.00 C ATOM 807 O ILE A 58 7.075 14.760 -2.535 1.00 0.00 O ATOM 808 CB ILE A 58 4.338 14.098 -1.572 1.00 0.00 C ATOM 809 CG1 ILE A 58 2.860 13.717 -1.675 1.00 0.00 C ATOM 810 CG2 ILE A 58 4.652 14.659 -0.193 1.00 0.00 C ATOM 811 CD1 ILE A 58 2.602 12.540 -2.589 1.00 0.00 C ATOM 0 H ILE A 58 3.915 13.741 -4.028 1.00 0.00 H new ATOM 0 HA ILE A 58 4.045 15.985 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 58 4.936 13.199 -1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.483 13.483 -0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.296 14.577 -2.035 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.387 13.924 0.568 1.00 0.00 H new ATOM 0 HG22 ILE A 58 5.716 14.884 -0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.077 15.571 -0.032 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.534 12.326 -2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.948 12.778 -3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.138 11.667 -2.218 1.00 0.00 H new ATOM 823 N SER A 59 6.333 16.859 -2.204 1.00 0.00 N ATOM 824 CA SER A 59 7.665 17.414 -1.993 1.00 0.00 C ATOM 825 C SER A 59 8.593 17.055 -3.150 1.00 0.00 C ATOM 826 O SER A 59 9.749 16.691 -2.943 1.00 0.00 O ATOM 827 CB SER A 59 8.251 16.901 -0.676 1.00 0.00 C ATOM 828 OG SER A 59 9.242 17.785 -0.181 1.00 0.00 O ATOM 0 H SER A 59 5.577 17.540 -2.137 1.00 0.00 H new ATOM 0 HA SER A 59 7.576 18.499 -1.945 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.456 16.791 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.684 15.912 -0.827 1.00 0.00 H new ATOM 0 HG SER A 59 9.600 17.436 0.662 1.00 0.00 H new ATOM 834 N GLY A 60 8.075 17.160 -4.370 1.00 0.00 N ATOM 835 CA GLY A 60 8.869 16.843 -5.543 1.00 0.00 C ATOM 836 C GLY A 60 10.073 17.752 -5.691 1.00 0.00 C ATOM 837 O GLY A 60 10.448 18.476 -4.769 1.00 0.00 O ATOM 0 H GLY A 60 7.120 17.459 -4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 60 9.205 15.808 -5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.245 16.924 -6.433 1.00 0.00 H new ATOM 841 N PRO A 61 10.701 17.721 -6.876 1.00 0.00 N ATOM 842 CA PRO A 61 11.879 18.542 -7.169 1.00 0.00 C ATOM 843 C PRO A 61 11.540 20.025 -7.278 1.00 0.00 C ATOM 844 O PRO A 61 10.505 20.396 -7.831 1.00 0.00 O ATOM 845 CB PRO A 61 12.360 18.003 -8.518 1.00 0.00 C ATOM 846 CG PRO A 61 11.143 17.421 -9.149 1.00 0.00 C ATOM 847 CD PRO A 61 10.308 16.882 -8.020 1.00 0.00 C ATOM 0 HA PRO A 61 12.626 18.479 -6.378 1.00 0.00 H new ATOM 0 HB2 PRO A 61 12.784 18.797 -9.133 1.00 0.00 H new ATOM 0 HB3 PRO A 61 13.138 17.250 -8.389 1.00 0.00 H new ATOM 0 HG2 PRO A 61 10.596 18.177 -9.712 1.00 0.00 H new ATOM 0 HG3 PRO A 61 11.408 16.630 -9.851 1.00 0.00 H new ATOM 0 HD2 PRO A 61 9.242 16.966 -8.233 1.00 0.00 H new ATOM 0 HD3 PRO A 61 10.514 15.828 -7.835 1.00 0.00 H new ATOM 855 N SER A 62 12.419 20.868 -6.746 1.00 0.00 N ATOM 856 CA SER A 62 12.211 22.311 -6.781 1.00 0.00 C ATOM 857 C SER A 62 12.901 22.931 -7.992 1.00 0.00 C ATOM 858 O SER A 62 12.317 23.750 -8.702 1.00 0.00 O ATOM 859 CB SER A 62 12.737 22.954 -5.496 1.00 0.00 C ATOM 860 OG SER A 62 12.056 22.453 -4.359 1.00 0.00 O ATOM 0 H SER A 62 13.282 20.577 -6.286 1.00 0.00 H new ATOM 0 HA SER A 62 11.140 22.497 -6.861 1.00 0.00 H new ATOM 0 HB2 SER A 62 13.805 22.759 -5.399 1.00 0.00 H new ATOM 0 HB3 SER A 62 12.614 24.036 -5.550 1.00 0.00 H new ATOM 0 HG SER A 62 12.412 22.878 -3.551 1.00 0.00 H new ATOM 866 N SER A 63 14.148 22.533 -8.223 1.00 0.00 N ATOM 867 CA SER A 63 14.921 23.051 -9.346 1.00 0.00 C ATOM 868 C SER A 63 14.820 22.120 -10.550 1.00 0.00 C ATOM 869 O SER A 63 14.503 22.551 -11.658 1.00 0.00 O ATOM 870 CB SER A 63 16.387 23.228 -8.945 1.00 0.00 C ATOM 871 OG SER A 63 16.969 21.989 -8.580 1.00 0.00 O ATOM 0 H SER A 63 14.645 21.853 -7.647 1.00 0.00 H new ATOM 0 HA SER A 63 14.508 24.021 -9.623 1.00 0.00 H new ATOM 0 HB2 SER A 63 16.944 23.665 -9.774 1.00 0.00 H new ATOM 0 HB3 SER A 63 16.457 23.926 -8.111 1.00 0.00 H new ATOM 0 HG SER A 63 17.906 22.129 -8.330 1.00 0.00 H new ATOM 877 N GLY A 64 15.093 20.838 -10.324 1.00 0.00 N ATOM 878 CA GLY A 64 15.028 19.865 -11.399 1.00 0.00 C ATOM 879 C GLY A 64 13.934 18.838 -11.186 1.00 0.00 C ATOM 880 O GLY A 64 12.965 18.787 -11.944 1.00 0.00 O ATOM 0 H GLY A 64 15.358 20.456 -9.416 1.00 0.00 H new ATOM 0 HA2 GLY A 64 14.858 20.382 -12.343 1.00 0.00 H new ATOM 0 HA3 GLY A 64 15.988 19.356 -11.483 1.00 0.00 H new TER 884 GLY A 64