USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 HIS : no HD1:sc= -2.86! C(o=-5.9!,f=-9.2!) USER MOD Set 1.2: A 58 ASN : amide:sc= -3.06! C(o=-5.9!,f=-9.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.0266 USER MOD Single : A 3 SER OG : rot 24:sc= 0.376 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.405) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0521 X(o=-0.052,f=-0.39) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 61 SER OG : rot -77:sc= 0.0563 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 21:sc= 0.467 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.338 -15.574 -13.365 1.00 0.00 N ATOM 2 CA GLY A 1 5.618 -14.661 -14.458 1.00 0.00 C ATOM 3 C GLY A 1 4.433 -13.777 -14.794 1.00 0.00 C ATOM 4 O GLY A 1 4.578 -12.565 -14.949 1.00 0.00 O ATOM 0 H1 GLY A 1 6.179 -16.156 -13.174 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.092 -15.031 -12.513 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.542 -16.191 -13.623 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.471 -14.035 -14.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.902 -15.233 -15.341 1.00 0.00 H new ATOM 8 N SER A 2 3.257 -14.386 -14.908 1.00 0.00 N ATOM 9 CA SER A 2 2.042 -13.647 -15.233 1.00 0.00 C ATOM 10 C SER A 2 0.938 -13.945 -14.223 1.00 0.00 C ATOM 11 O SER A 2 -0.237 -14.036 -14.579 1.00 0.00 O ATOM 12 CB SER A 2 1.567 -14.001 -16.644 1.00 0.00 C ATOM 13 OG SER A 2 0.716 -12.994 -17.163 1.00 0.00 O ATOM 0 H SER A 2 3.120 -15.389 -14.780 1.00 0.00 H new ATOM 0 HA SER A 2 2.271 -12.582 -15.191 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.428 -14.127 -17.300 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.038 -14.954 -16.625 1.00 0.00 H new ATOM 0 HG SER A 2 -0.014 -12.825 -16.531 1.00 0.00 H new ATOM 19 N SER A 3 1.325 -14.097 -12.960 1.00 0.00 N ATOM 20 CA SER A 3 0.370 -14.389 -11.898 1.00 0.00 C ATOM 21 C SER A 3 -0.768 -13.372 -11.896 1.00 0.00 C ATOM 22 O SER A 3 -0.545 -12.175 -11.721 1.00 0.00 O ATOM 23 CB SER A 3 1.072 -14.388 -10.538 1.00 0.00 C ATOM 24 OG SER A 3 1.671 -13.131 -10.274 1.00 0.00 O ATOM 0 H SER A 3 2.293 -14.023 -12.648 1.00 0.00 H new ATOM 0 HA SER A 3 -0.050 -15.378 -12.082 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.353 -14.623 -9.754 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.833 -15.168 -10.517 1.00 0.00 H new ATOM 0 HG SER A 3 1.211 -12.435 -10.788 1.00 0.00 H new ATOM 30 N GLY A 4 -1.989 -13.860 -12.093 1.00 0.00 N ATOM 31 CA GLY A 4 -3.144 -12.982 -12.111 1.00 0.00 C ATOM 32 C GLY A 4 -4.207 -13.442 -13.089 1.00 0.00 C ATOM 33 O GLY A 4 -3.970 -14.341 -13.896 1.00 0.00 O ATOM 0 H GLY A 4 -2.199 -14.847 -12.240 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.573 -12.931 -11.110 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.826 -11.973 -12.373 1.00 0.00 H new ATOM 37 N SER A 5 -5.382 -12.825 -13.017 1.00 0.00 N ATOM 38 CA SER A 5 -6.487 -13.181 -13.900 1.00 0.00 C ATOM 39 C SER A 5 -6.965 -11.965 -14.688 1.00 0.00 C ATOM 40 O SER A 5 -6.524 -10.842 -14.446 1.00 0.00 O ATOM 41 CB SER A 5 -7.646 -13.766 -13.091 1.00 0.00 C ATOM 42 OG SER A 5 -7.202 -14.816 -12.250 1.00 0.00 O ATOM 0 H SER A 5 -5.593 -12.077 -12.357 1.00 0.00 H new ATOM 0 HA SER A 5 -6.130 -13.932 -14.605 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.105 -12.982 -12.488 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.415 -14.139 -13.768 1.00 0.00 H new ATOM 0 HG SER A 5 -7.961 -15.172 -11.742 1.00 0.00 H new ATOM 48 N SER A 6 -7.871 -12.198 -15.632 1.00 0.00 N ATOM 49 CA SER A 6 -8.408 -11.124 -16.459 1.00 0.00 C ATOM 50 C SER A 6 -9.850 -10.810 -16.074 1.00 0.00 C ATOM 51 O SER A 6 -10.771 -10.997 -16.867 1.00 0.00 O ATOM 52 CB SER A 6 -8.335 -11.506 -17.939 1.00 0.00 C ATOM 53 OG SER A 6 -7.004 -11.429 -18.421 1.00 0.00 O ATOM 0 H SER A 6 -8.249 -13.122 -15.843 1.00 0.00 H new ATOM 0 HA SER A 6 -7.803 -10.233 -16.291 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.717 -12.518 -18.076 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.975 -10.843 -18.521 1.00 0.00 H new ATOM 0 HG SER A 6 -6.984 -11.679 -19.368 1.00 0.00 H new ATOM 59 N GLY A 7 -10.038 -10.330 -14.848 1.00 0.00 N ATOM 60 CA GLY A 7 -11.369 -9.998 -14.377 1.00 0.00 C ATOM 61 C GLY A 7 -11.356 -9.365 -13.000 1.00 0.00 C ATOM 62 O GLY A 7 -10.510 -8.522 -12.706 1.00 0.00 O ATOM 0 H GLY A 7 -9.291 -10.165 -14.173 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.841 -9.315 -15.083 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.978 -10.902 -14.352 1.00 0.00 H new ATOM 66 N GLU A 8 -12.298 -9.772 -12.154 1.00 0.00 N ATOM 67 CA GLU A 8 -12.392 -9.236 -10.802 1.00 0.00 C ATOM 68 C GLU A 8 -12.540 -7.717 -10.827 1.00 0.00 C ATOM 69 O GLU A 8 -12.076 -7.024 -9.921 1.00 0.00 O ATOM 70 CB GLU A 8 -11.157 -9.626 -9.988 1.00 0.00 C ATOM 71 CG GLU A 8 -10.715 -11.064 -10.204 1.00 0.00 C ATOM 72 CD GLU A 8 -10.010 -11.645 -8.994 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.050 -11.009 -7.920 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.418 -12.738 -9.121 1.00 0.00 O ATOM 0 H GLU A 8 -13.006 -10.470 -12.381 1.00 0.00 H new ATOM 0 HA GLU A 8 -13.278 -9.662 -10.331 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.335 -8.959 -10.248 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.367 -9.474 -8.929 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.585 -11.676 -10.442 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.048 -11.110 -11.065 1.00 0.00 H new ATOM 81 N ILE A 9 -13.187 -7.209 -11.869 1.00 0.00 N ATOM 82 CA ILE A 9 -13.396 -5.774 -12.013 1.00 0.00 C ATOM 83 C ILE A 9 -14.735 -5.351 -11.418 1.00 0.00 C ATOM 84 O ILE A 9 -15.794 -5.746 -11.906 1.00 0.00 O ATOM 85 CB ILE A 9 -13.344 -5.341 -13.490 1.00 0.00 C ATOM 86 CG1 ILE A 9 -12.049 -5.830 -14.141 1.00 0.00 C ATOM 87 CG2 ILE A 9 -13.463 -3.829 -13.604 1.00 0.00 C ATOM 88 CD1 ILE A 9 -11.971 -5.540 -15.624 1.00 0.00 C ATOM 0 H ILE A 9 -13.576 -7.770 -12.627 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.588 -5.283 -11.471 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.186 -5.792 -14.016 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.201 -5.360 -13.642 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.956 -6.905 -13.984 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.425 -3.539 -14.654 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.410 -3.505 -13.173 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -12.640 -3.358 -13.067 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.026 -5.914 -16.019 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -12.798 -6.032 -16.135 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.032 -4.464 -15.788 1.00 0.00 H new ATOM 100 N GLU A 10 -14.680 -4.544 -10.363 1.00 0.00 N ATOM 101 CA GLU A 10 -15.889 -4.068 -9.702 1.00 0.00 C ATOM 102 C GLU A 10 -15.796 -2.573 -9.410 1.00 0.00 C ATOM 103 O GLU A 10 -14.718 -2.050 -9.127 1.00 0.00 O ATOM 104 CB GLU A 10 -16.126 -4.839 -8.402 1.00 0.00 C ATOM 105 CG GLU A 10 -14.936 -4.818 -7.457 1.00 0.00 C ATOM 106 CD GLU A 10 -14.876 -6.045 -6.568 1.00 0.00 C ATOM 107 OE1 GLU A 10 -15.727 -6.164 -5.662 1.00 0.00 O ATOM 108 OE2 GLU A 10 -13.977 -6.886 -6.779 1.00 0.00 O ATOM 0 H GLU A 10 -13.811 -4.206 -9.948 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.730 -4.239 -10.374 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.992 -4.417 -7.892 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.370 -5.874 -8.642 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.016 -4.750 -8.038 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.987 -3.925 -6.834 1.00 0.00 H new ATOM 115 N LYS A 11 -16.934 -1.890 -9.479 1.00 0.00 N ATOM 116 CA LYS A 11 -16.983 -0.456 -9.221 1.00 0.00 C ATOM 117 C LYS A 11 -17.247 -0.177 -7.745 1.00 0.00 C ATOM 118 O LYS A 11 -18.276 -0.578 -7.202 1.00 0.00 O ATOM 119 CB LYS A 11 -18.069 0.200 -10.077 1.00 0.00 C ATOM 120 CG LYS A 11 -17.623 0.504 -11.497 1.00 0.00 C ATOM 121 CD LYS A 11 -16.674 1.690 -11.542 1.00 0.00 C ATOM 122 CE LYS A 11 -17.414 3.003 -11.337 1.00 0.00 C ATOM 123 NZ LYS A 11 -16.710 4.143 -11.986 1.00 0.00 N ATOM 0 H LYS A 11 -17.835 -2.307 -9.712 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.014 -0.032 -9.485 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.939 -0.456 -10.111 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.387 1.126 -9.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.132 -0.372 -11.920 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.495 0.711 -12.117 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.911 1.577 -10.772 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.157 1.708 -12.502 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.422 2.919 -11.744 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.516 3.199 -10.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.246 5.020 -11.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.757 4.239 -11.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.635 3.968 -13.008 1.00 0.00 H new ATOM 137 N GLY A 12 -16.312 0.514 -7.101 1.00 0.00 N ATOM 138 CA GLY A 12 -16.464 0.836 -5.694 1.00 0.00 C ATOM 139 C GLY A 12 -15.169 0.681 -4.921 1.00 0.00 C ATOM 140 O GLY A 12 -15.122 -0.014 -3.907 1.00 0.00 O ATOM 0 H GLY A 12 -15.452 0.857 -7.528 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -16.822 1.861 -5.596 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -17.224 0.189 -5.256 1.00 0.00 H new ATOM 144 N GLY A 13 -14.113 1.331 -5.402 1.00 0.00 N ATOM 145 CA GLY A 13 -12.825 1.248 -4.738 1.00 0.00 C ATOM 146 C GLY A 13 -11.667 1.481 -5.688 1.00 0.00 C ATOM 147 O GLY A 13 -11.851 2.011 -6.784 1.00 0.00 O ATOM 0 H GLY A 13 -14.127 1.913 -6.239 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.786 1.984 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.720 0.266 -4.276 1.00 0.00 H new ATOM 151 N CYS A 14 -10.470 1.087 -5.267 1.00 0.00 N ATOM 152 CA CYS A 14 -9.276 1.258 -6.086 1.00 0.00 C ATOM 153 C CYS A 14 -8.623 -0.089 -6.382 1.00 0.00 C ATOM 154 O CYS A 14 -7.636 -0.165 -7.113 1.00 0.00 O ATOM 155 CB CYS A 14 -8.277 2.178 -5.382 1.00 0.00 C ATOM 156 SG CYS A 14 -8.638 2.458 -3.619 1.00 0.00 S ATOM 0 H CYS A 14 -10.301 0.647 -4.363 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.575 1.713 -7.030 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.279 1.750 -5.474 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.261 3.139 -5.896 1.00 0.00 H new ATOM 161 N GLY A 15 -9.182 -1.151 -5.809 1.00 0.00 N ATOM 162 CA GLY A 15 -8.642 -2.481 -6.024 1.00 0.00 C ATOM 163 C GLY A 15 -7.144 -2.541 -5.797 1.00 0.00 C ATOM 164 O GLY A 15 -6.595 -1.760 -5.020 1.00 0.00 O ATOM 0 H GLY A 15 -9.999 -1.114 -5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.137 -3.184 -5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.865 -2.801 -7.042 1.00 0.00 H new ATOM 168 N ASP A 16 -6.482 -3.472 -6.474 1.00 0.00 N ATOM 169 CA ASP A 16 -5.039 -3.633 -6.342 1.00 0.00 C ATOM 170 C ASP A 16 -4.298 -2.537 -7.103 1.00 0.00 C ATOM 171 O ASP A 16 -4.721 -2.096 -8.172 1.00 0.00 O ATOM 172 CB ASP A 16 -4.608 -5.008 -6.855 1.00 0.00 C ATOM 173 CG ASP A 16 -4.375 -5.020 -8.353 1.00 0.00 C ATOM 174 OD1 ASP A 16 -5.182 -4.409 -9.083 1.00 0.00 O ATOM 175 OD2 ASP A 16 -3.386 -5.641 -8.795 1.00 0.00 O ATOM 0 H ASP A 16 -6.922 -4.127 -7.120 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.785 -3.553 -5.285 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.694 -5.312 -6.346 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.373 -5.743 -6.603 1.00 0.00 H new ATOM 180 N PRO A 17 -3.167 -2.087 -6.540 1.00 0.00 N ATOM 181 CA PRO A 17 -2.344 -1.037 -7.148 1.00 0.00 C ATOM 182 C PRO A 17 -1.641 -1.512 -8.415 1.00 0.00 C ATOM 183 O PRO A 17 -1.689 -0.849 -9.450 1.00 0.00 O ATOM 184 CB PRO A 17 -1.321 -0.712 -6.058 1.00 0.00 C ATOM 185 CG PRO A 17 -1.232 -1.954 -5.240 1.00 0.00 C ATOM 186 CD PRO A 17 -2.604 -2.567 -5.267 1.00 0.00 C ATOM 0 HA PRO A 17 -2.941 -0.180 -7.459 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.354 -0.451 -6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.642 0.137 -5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.490 -2.639 -5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.926 -1.727 -4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.559 -3.656 -5.233 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.204 -2.246 -4.416 1.00 0.00 H new ATOM 194 N GLY A 18 -0.987 -2.667 -8.325 1.00 0.00 N ATOM 195 CA GLY A 18 -0.283 -3.212 -9.471 1.00 0.00 C ATOM 196 C GLY A 18 1.054 -3.818 -9.096 1.00 0.00 C ATOM 197 O GLY A 18 1.780 -3.270 -8.266 1.00 0.00 O ATOM 0 H GLY A 18 -0.933 -3.234 -7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.903 -3.973 -9.946 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.127 -2.423 -10.207 1.00 0.00 H new ATOM 201 N ILE A 19 1.380 -4.952 -9.706 1.00 0.00 N ATOM 202 CA ILE A 19 2.639 -5.633 -9.430 1.00 0.00 C ATOM 203 C ILE A 19 3.776 -5.044 -10.258 1.00 0.00 C ATOM 204 O ILE A 19 3.622 -4.736 -11.440 1.00 0.00 O ATOM 205 CB ILE A 19 2.538 -7.143 -9.720 1.00 0.00 C ATOM 206 CG1 ILE A 19 1.465 -7.783 -8.836 1.00 0.00 C ATOM 207 CG2 ILE A 19 3.884 -7.816 -9.499 1.00 0.00 C ATOM 208 CD1 ILE A 19 1.439 -9.293 -8.916 1.00 0.00 C ATOM 0 H ILE A 19 0.790 -5.419 -10.395 1.00 0.00 H new ATOM 0 HA ILE A 19 2.850 -5.487 -8.371 1.00 0.00 H new ATOM 0 HB ILE A 19 2.252 -7.280 -10.763 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.633 -7.485 -7.801 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.488 -7.395 -9.125 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.796 -8.882 -9.708 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.625 -7.375 -10.166 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.197 -7.673 -8.465 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.655 -9.678 -8.264 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.241 -9.600 -9.943 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.403 -9.691 -8.598 1.00 0.00 H new ATOM 220 N PRO A 20 4.947 -4.883 -9.625 1.00 0.00 N ATOM 221 CA PRO A 20 6.135 -4.331 -10.284 1.00 0.00 C ATOM 222 C PRO A 20 6.716 -5.284 -11.323 1.00 0.00 C ATOM 223 O PRO A 20 6.058 -6.235 -11.743 1.00 0.00 O ATOM 224 CB PRO A 20 7.121 -4.133 -9.130 1.00 0.00 C ATOM 225 CG PRO A 20 6.698 -5.118 -8.096 1.00 0.00 C ATOM 226 CD PRO A 20 5.203 -5.228 -8.216 1.00 0.00 C ATOM 0 HA PRO A 20 5.909 -3.416 -10.832 1.00 0.00 H new ATOM 0 HB2 PRO A 20 8.147 -4.312 -9.451 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.081 -3.114 -8.746 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.175 -6.084 -8.259 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.986 -4.785 -7.099 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.854 -6.233 -7.979 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.694 -4.545 -7.536 1.00 0.00 H new ATOM 234 N ALA A 21 7.952 -5.022 -11.734 1.00 0.00 N ATOM 235 CA ALA A 21 8.622 -5.858 -12.723 1.00 0.00 C ATOM 236 C ALA A 21 9.387 -6.994 -12.053 1.00 0.00 C ATOM 237 O ALA A 21 10.243 -6.762 -11.199 1.00 0.00 O ATOM 238 CB ALA A 21 9.562 -5.017 -13.574 1.00 0.00 C ATOM 0 H ALA A 21 8.510 -4.237 -11.398 1.00 0.00 H new ATOM 0 HA ALA A 21 7.861 -6.298 -13.367 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.056 -5.654 -14.308 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.993 -4.243 -14.089 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.312 -4.551 -12.935 1.00 0.00 H new ATOM 244 N TYR A 22 9.071 -8.224 -12.444 1.00 0.00 N ATOM 245 CA TYR A 22 9.726 -9.398 -11.878 1.00 0.00 C ATOM 246 C TYR A 22 9.764 -9.319 -10.355 1.00 0.00 C ATOM 247 O TYR A 22 10.756 -9.690 -9.728 1.00 0.00 O ATOM 248 CB TYR A 22 11.147 -9.529 -12.429 1.00 0.00 C ATOM 249 CG TYR A 22 11.819 -8.201 -12.695 1.00 0.00 C ATOM 250 CD1 TYR A 22 11.657 -7.550 -13.912 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.615 -7.598 -11.730 1.00 0.00 C ATOM 252 CE1 TYR A 22 12.269 -6.337 -14.159 1.00 0.00 C ATOM 253 CE2 TYR A 22 13.230 -6.384 -11.968 1.00 0.00 C ATOM 254 CZ TYR A 22 13.055 -5.758 -13.184 1.00 0.00 C ATOM 255 OH TYR A 22 13.666 -4.549 -13.426 1.00 0.00 O ATOM 0 H TYR A 22 8.366 -8.434 -13.150 1.00 0.00 H new ATOM 0 HA TYR A 22 9.150 -10.278 -12.164 1.00 0.00 H new ATOM 0 HB2 TYR A 22 11.751 -10.097 -11.721 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.117 -10.103 -13.355 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.042 -8.000 -14.677 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.756 -8.086 -10.777 1.00 0.00 H new ATOM 0 HE1 TYR A 22 12.133 -5.844 -15.110 1.00 0.00 H new ATOM 0 HE2 TYR A 22 13.844 -5.928 -11.206 1.00 0.00 H new ATOM 0 HH TYR A 22 14.182 -4.279 -12.637 1.00 0.00 H new ATOM 265 N GLY A 23 8.675 -8.835 -9.766 1.00 0.00 N ATOM 266 CA GLY A 23 8.603 -8.717 -8.322 1.00 0.00 C ATOM 267 C GLY A 23 7.392 -9.420 -7.742 1.00 0.00 C ATOM 268 O GLY A 23 6.817 -10.307 -8.374 1.00 0.00 O ATOM 0 H GLY A 23 7.841 -8.522 -10.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.508 -9.135 -7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.573 -7.662 -8.048 1.00 0.00 H new ATOM 272 N LYS A 24 7.002 -9.026 -6.534 1.00 0.00 N ATOM 273 CA LYS A 24 5.852 -9.625 -5.868 1.00 0.00 C ATOM 274 C LYS A 24 5.061 -8.572 -5.098 1.00 0.00 C ATOM 275 O LYS A 24 5.502 -7.432 -4.955 1.00 0.00 O ATOM 276 CB LYS A 24 6.308 -10.733 -4.916 1.00 0.00 C ATOM 277 CG LYS A 24 7.088 -11.841 -5.601 1.00 0.00 C ATOM 278 CD LYS A 24 7.848 -12.691 -4.597 1.00 0.00 C ATOM 279 CE LYS A 24 8.039 -14.113 -5.102 1.00 0.00 C ATOM 280 NZ LYS A 24 8.929 -14.163 -6.296 1.00 0.00 N ATOM 0 H LYS A 24 7.466 -8.294 -5.996 1.00 0.00 H new ATOM 0 HA LYS A 24 5.204 -10.055 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.927 -10.295 -4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.434 -11.164 -4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.404 -12.472 -6.169 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.788 -11.407 -6.315 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.821 -12.240 -4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.307 -12.709 -3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.463 -14.727 -4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.069 -14.542 -5.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.427 -14.619 -7.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.198 -13.196 -6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.784 -14.709 -6.069 1.00 0.00 H new ATOM 294 N ARG A 25 3.890 -8.962 -4.604 1.00 0.00 N ATOM 295 CA ARG A 25 3.038 -8.052 -3.848 1.00 0.00 C ATOM 296 C ARG A 25 2.056 -8.826 -2.974 1.00 0.00 C ATOM 297 O ARG A 25 1.814 -10.013 -3.194 1.00 0.00 O ATOM 298 CB ARG A 25 2.274 -7.128 -4.798 1.00 0.00 C ATOM 299 CG ARG A 25 1.107 -6.409 -4.141 1.00 0.00 C ATOM 300 CD ARG A 25 0.327 -5.578 -5.148 1.00 0.00 C ATOM 301 NE ARG A 25 -0.381 -6.412 -6.115 1.00 0.00 N ATOM 302 CZ ARG A 25 -1.436 -7.159 -5.809 1.00 0.00 C ATOM 303 NH1 ARG A 25 -1.903 -7.175 -4.568 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.026 -7.891 -6.745 1.00 0.00 N ATOM 0 H ARG A 25 3.510 -9.902 -4.714 1.00 0.00 H new ATOM 0 HA ARG A 25 3.676 -7.450 -3.201 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.964 -6.388 -5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.902 -7.713 -5.639 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.443 -7.139 -3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.478 -5.764 -3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.389 -4.947 -4.621 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.010 -4.912 -5.675 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.047 -6.422 -7.079 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.452 -6.613 -3.846 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.713 -7.749 -4.335 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.670 -7.881 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.836 -8.464 -6.509 1.00 0.00 H new ATOM 318 N THR A 26 1.492 -8.145 -1.981 1.00 0.00 N ATOM 319 CA THR A 26 0.537 -8.769 -1.073 1.00 0.00 C ATOM 320 C THR A 26 -0.694 -7.891 -0.883 1.00 0.00 C ATOM 321 O THR A 26 -0.606 -6.664 -0.921 1.00 0.00 O ATOM 322 CB THR A 26 1.171 -9.050 0.302 1.00 0.00 C ATOM 323 OG1 THR A 26 2.505 -9.543 0.135 1.00 0.00 O ATOM 324 CG2 THR A 26 0.345 -10.061 1.082 1.00 0.00 C ATOM 0 H THR A 26 1.680 -7.162 -1.785 1.00 0.00 H new ATOM 0 HA THR A 26 0.239 -9.714 -1.527 1.00 0.00 H new ATOM 0 HB THR A 26 1.197 -8.116 0.863 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.902 -9.718 1.014 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.812 -10.244 2.050 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.661 -9.670 1.233 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.291 -10.995 0.523 1.00 0.00 H new ATOM 332 N GLY A 27 -1.843 -8.527 -0.676 1.00 0.00 N ATOM 333 CA GLY A 27 -3.077 -7.787 -0.482 1.00 0.00 C ATOM 334 C GLY A 27 -4.151 -8.180 -1.477 1.00 0.00 C ATOM 335 O GLY A 27 -3.865 -8.402 -2.653 1.00 0.00 O ATOM 0 H GLY A 27 -1.942 -9.542 -0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.444 -7.957 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.875 -6.720 -0.573 1.00 0.00 H new ATOM 339 N SER A 28 -5.390 -8.266 -1.004 1.00 0.00 N ATOM 340 CA SER A 28 -6.510 -8.640 -1.859 1.00 0.00 C ATOM 341 C SER A 28 -7.632 -7.610 -1.766 1.00 0.00 C ATOM 342 O SER A 28 -8.284 -7.294 -2.761 1.00 0.00 O ATOM 343 CB SER A 28 -7.038 -10.022 -1.470 1.00 0.00 C ATOM 344 OG SER A 28 -8.346 -10.229 -1.974 1.00 0.00 O ATOM 0 H SER A 28 -5.644 -8.082 -0.033 1.00 0.00 H new ATOM 0 HA SER A 28 -6.154 -8.672 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.370 -10.792 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.043 -10.120 -0.384 1.00 0.00 H new ATOM 0 HG SER A 28 -8.660 -11.120 -1.713 1.00 0.00 H new ATOM 350 N SER A 29 -7.852 -7.091 -0.562 1.00 0.00 N ATOM 351 CA SER A 29 -8.897 -6.099 -0.336 1.00 0.00 C ATOM 352 C SER A 29 -8.335 -4.685 -0.439 1.00 0.00 C ATOM 353 O SER A 29 -7.346 -4.348 0.213 1.00 0.00 O ATOM 354 CB SER A 29 -9.538 -6.308 1.037 1.00 0.00 C ATOM 355 OG SER A 29 -9.882 -7.667 1.239 1.00 0.00 O ATOM 0 H SER A 29 -7.321 -7.341 0.272 1.00 0.00 H new ATOM 0 HA SER A 29 -9.657 -6.225 -1.107 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.848 -5.985 1.817 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.430 -5.687 1.123 1.00 0.00 H new ATOM 0 HG SER A 29 -10.288 -7.774 2.124 1.00 0.00 H new ATOM 361 N PHE A 30 -8.974 -3.860 -1.262 1.00 0.00 N ATOM 362 CA PHE A 30 -8.539 -2.481 -1.452 1.00 0.00 C ATOM 363 C PHE A 30 -9.732 -1.530 -1.456 1.00 0.00 C ATOM 364 O PHE A 30 -10.494 -1.476 -2.422 1.00 0.00 O ATOM 365 CB PHE A 30 -7.760 -2.345 -2.762 1.00 0.00 C ATOM 366 CG PHE A 30 -6.930 -3.553 -3.093 1.00 0.00 C ATOM 367 CD1 PHE A 30 -7.488 -4.631 -3.762 1.00 0.00 C ATOM 368 CD2 PHE A 30 -5.592 -3.610 -2.737 1.00 0.00 C ATOM 369 CE1 PHE A 30 -6.727 -5.743 -4.067 1.00 0.00 C ATOM 370 CE2 PHE A 30 -4.826 -4.720 -3.040 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.394 -5.787 -3.707 1.00 0.00 C ATOM 0 H PHE A 30 -9.795 -4.122 -1.808 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.887 -2.215 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.462 -2.162 -3.576 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.109 -1.473 -2.700 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.529 -4.601 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.142 -2.777 -2.217 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.174 -6.578 -4.587 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.785 -4.753 -2.755 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.797 -6.655 -3.947 1.00 0.00 H new ATOM 381 N LEU A 31 -9.888 -0.781 -0.370 1.00 0.00 N ATOM 382 CA LEU A 31 -10.988 0.169 -0.247 1.00 0.00 C ATOM 383 C LEU A 31 -10.466 1.600 -0.169 1.00 0.00 C ATOM 384 O LEU A 31 -9.261 1.827 -0.065 1.00 0.00 O ATOM 385 CB LEU A 31 -11.826 -0.149 0.993 1.00 0.00 C ATOM 386 CG LEU A 31 -12.898 -1.225 0.821 1.00 0.00 C ATOM 387 CD1 LEU A 31 -13.334 -1.766 2.174 1.00 0.00 C ATOM 388 CD2 LEU A 31 -14.092 -0.672 0.056 1.00 0.00 C ATOM 0 H LEU A 31 -9.267 -0.813 0.438 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.614 0.079 -1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -11.153 -0.460 1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.311 0.769 1.324 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.471 -2.046 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -14.097 -2.531 2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.476 -2.201 2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.742 -0.954 2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.845 -1.452 -0.057 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.519 0.167 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.769 -0.335 -0.929 1.00 0.00 H new ATOM 400 N HIS A 32 -11.382 2.562 -0.218 1.00 0.00 N ATOM 401 CA HIS A 32 -11.015 3.972 -0.150 1.00 0.00 C ATOM 402 C HIS A 32 -10.386 4.305 1.200 1.00 0.00 C ATOM 403 O HIS A 32 -11.011 4.940 2.048 1.00 0.00 O ATOM 404 CB HIS A 32 -12.242 4.853 -0.385 1.00 0.00 C ATOM 405 CG HIS A 32 -12.728 4.837 -1.801 1.00 0.00 C ATOM 406 ND1 HIS A 32 -13.904 5.437 -2.200 1.00 0.00 N ATOM 407 CD2 HIS A 32 -12.189 4.291 -2.916 1.00 0.00 C ATOM 408 CE1 HIS A 32 -14.068 5.259 -3.499 1.00 0.00 C ATOM 409 NE2 HIS A 32 -13.040 4.567 -3.958 1.00 0.00 N ATOM 0 H HIS A 32 -12.384 2.391 -0.305 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.281 4.169 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.047 4.522 0.271 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.002 5.878 -0.103 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.262 3.740 -2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -14.901 5.618 -4.086 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -12.901 4.284 -4.928 1.00 0.00 H new ATOM 417 N GLY A 33 -9.144 3.870 1.393 1.00 0.00 N ATOM 418 CA GLY A 33 -8.452 4.130 2.641 1.00 0.00 C ATOM 419 C GLY A 33 -7.795 2.889 3.210 1.00 0.00 C ATOM 420 O GLY A 33 -7.820 2.664 4.420 1.00 0.00 O ATOM 0 H GLY A 33 -8.605 3.342 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.694 4.897 2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.159 4.529 3.368 1.00 0.00 H new ATOM 424 N ASP A 34 -7.206 2.080 2.336 1.00 0.00 N ATOM 425 CA ASP A 34 -6.539 0.854 2.757 1.00 0.00 C ATOM 426 C ASP A 34 -5.028 0.967 2.577 1.00 0.00 C ATOM 427 O ASP A 34 -4.535 1.909 1.956 1.00 0.00 O ATOM 428 CB ASP A 34 -7.071 -0.340 1.964 1.00 0.00 C ATOM 429 CG ASP A 34 -6.462 -1.653 2.415 1.00 0.00 C ATOM 430 OD1 ASP A 34 -6.986 -2.251 3.379 1.00 0.00 O ATOM 431 OD2 ASP A 34 -5.462 -2.084 1.804 1.00 0.00 O ATOM 0 H ASP A 34 -7.177 2.252 1.331 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.750 0.701 3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.155 -0.390 2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.862 -0.191 0.905 1.00 0.00 H new ATOM 436 N THR A 35 -4.298 0.001 3.126 1.00 0.00 N ATOM 437 CA THR A 35 -2.844 -0.006 3.029 1.00 0.00 C ATOM 438 C THR A 35 -2.332 -1.362 2.557 1.00 0.00 C ATOM 439 O THR A 35 -2.920 -2.400 2.862 1.00 0.00 O ATOM 440 CB THR A 35 -2.188 0.335 4.380 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.998 -0.155 5.455 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.998 1.837 4.526 1.00 0.00 C ATOM 0 H THR A 35 -4.690 -0.786 3.642 1.00 0.00 H new ATOM 0 HA THR A 35 -2.573 0.757 2.299 1.00 0.00 H new ATOM 0 HB THR A 35 -1.209 -0.144 4.415 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.573 0.064 6.311 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.533 2.053 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.358 2.202 3.723 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.967 2.333 4.472 1.00 0.00 H new ATOM 450 N LEU A 36 -1.233 -1.347 1.811 1.00 0.00 N ATOM 451 CA LEU A 36 -0.640 -2.577 1.296 1.00 0.00 C ATOM 452 C LEU A 36 0.854 -2.629 1.600 1.00 0.00 C ATOM 453 O LEU A 36 1.432 -1.664 2.101 1.00 0.00 O ATOM 454 CB LEU A 36 -0.870 -2.685 -0.212 1.00 0.00 C ATOM 455 CG LEU A 36 -2.326 -2.802 -0.663 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.486 -2.298 -2.089 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.806 -4.241 -0.547 1.00 0.00 C ATOM 0 H LEU A 36 -0.734 -0.497 1.549 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.122 -3.420 1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.432 -1.808 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.326 -3.554 -0.581 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.939 -2.181 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.529 -2.389 -2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.183 -1.252 -2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.861 -2.891 -2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.844 -4.306 -0.872 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.188 -4.882 -1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.730 -4.568 0.490 1.00 0.00 H new ATOM 469 N THR A 37 1.476 -3.763 1.290 1.00 0.00 N ATOM 470 CA THR A 37 2.902 -3.942 1.529 1.00 0.00 C ATOM 471 C THR A 37 3.604 -4.483 0.288 1.00 0.00 C ATOM 472 O THR A 37 3.013 -5.224 -0.498 1.00 0.00 O ATOM 473 CB THR A 37 3.159 -4.900 2.708 1.00 0.00 C ATOM 474 OG1 THR A 37 2.202 -4.665 3.747 1.00 0.00 O ATOM 475 CG2 THR A 37 4.566 -4.717 3.257 1.00 0.00 C ATOM 0 H THR A 37 1.014 -4.571 0.873 1.00 0.00 H new ATOM 0 HA THR A 37 3.307 -2.960 1.774 1.00 0.00 H new ATOM 0 HB THR A 37 3.058 -5.923 2.345 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.371 -5.279 4.492 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.724 -5.404 4.088 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.293 -4.924 2.472 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.690 -3.691 3.605 1.00 0.00 H new ATOM 483 N PHE A 38 4.867 -4.109 0.118 1.00 0.00 N ATOM 484 CA PHE A 38 5.649 -4.556 -1.029 1.00 0.00 C ATOM 485 C PHE A 38 7.051 -4.980 -0.599 1.00 0.00 C ATOM 486 O PHE A 38 7.593 -4.466 0.379 1.00 0.00 O ATOM 487 CB PHE A 38 5.739 -3.445 -2.077 1.00 0.00 C ATOM 488 CG PHE A 38 4.426 -3.137 -2.738 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.499 -2.314 -2.118 1.00 0.00 C ATOM 490 CD2 PHE A 38 4.118 -3.671 -3.979 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.290 -2.029 -2.724 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.911 -3.389 -4.589 1.00 0.00 C ATOM 493 CZ PHE A 38 1.995 -2.568 -3.961 1.00 0.00 C ATOM 0 H PHE A 38 5.371 -3.497 0.760 1.00 0.00 H new ATOM 0 HA PHE A 38 5.145 -5.418 -1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.120 -2.540 -1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.462 -3.734 -2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.724 -1.891 -1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.829 -4.315 -4.475 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.577 -1.385 -2.231 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.684 -3.811 -5.557 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.050 -2.348 -4.436 1.00 0.00 H new ATOM 503 N GLU A 39 7.631 -5.921 -1.337 1.00 0.00 N ATOM 504 CA GLU A 39 8.968 -6.415 -1.032 1.00 0.00 C ATOM 505 C GLU A 39 9.590 -7.091 -2.250 1.00 0.00 C ATOM 506 O GLU A 39 8.903 -7.391 -3.227 1.00 0.00 O ATOM 507 CB GLU A 39 8.918 -7.397 0.140 1.00 0.00 C ATOM 508 CG GLU A 39 8.917 -6.722 1.501 1.00 0.00 C ATOM 509 CD GLU A 39 9.929 -5.597 1.595 1.00 0.00 C ATOM 510 OE1 GLU A 39 11.006 -5.716 0.974 1.00 0.00 O ATOM 511 OE2 GLU A 39 9.645 -4.598 2.289 1.00 0.00 O ATOM 0 H GLU A 39 7.196 -6.356 -2.150 1.00 0.00 H new ATOM 0 HA GLU A 39 9.588 -5.562 -0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.023 -8.013 0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.775 -8.068 0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.922 -6.328 1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.131 -7.464 2.270 1.00 0.00 H new ATOM 518 N CYS A 40 10.896 -7.327 -2.186 1.00 0.00 N ATOM 519 CA CYS A 40 11.613 -7.967 -3.283 1.00 0.00 C ATOM 520 C CYS A 40 11.993 -9.400 -2.922 1.00 0.00 C ATOM 521 O CYS A 40 12.176 -9.745 -1.754 1.00 0.00 O ATOM 522 CB CYS A 40 12.869 -7.167 -3.633 1.00 0.00 C ATOM 523 SG CYS A 40 12.556 -5.409 -3.991 1.00 0.00 S ATOM 0 H CYS A 40 11.480 -7.085 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 40 10.953 -7.993 -4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.574 -7.238 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.348 -7.623 -4.499 1.00 0.00 H new ATOM 528 N PRO A 41 12.115 -10.256 -3.947 1.00 0.00 N ATOM 529 CA PRO A 41 12.476 -11.665 -3.764 1.00 0.00 C ATOM 530 C PRO A 41 13.923 -11.840 -3.318 1.00 0.00 C ATOM 531 O PRO A 41 14.743 -12.399 -4.045 1.00 0.00 O ATOM 532 CB PRO A 41 12.268 -12.268 -5.156 1.00 0.00 C ATOM 533 CG PRO A 41 12.432 -11.122 -6.093 1.00 0.00 C ATOM 534 CD PRO A 41 11.912 -9.913 -5.365 1.00 0.00 C ATOM 0 HA PRO A 41 11.880 -12.140 -2.985 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.996 -13.054 -5.360 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.279 -12.717 -5.249 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.478 -10.991 -6.369 1.00 0.00 H new ATOM 0 HG3 PRO A 41 11.877 -11.290 -7.016 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.458 -9.011 -5.643 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.861 -9.731 -5.588 1.00 0.00 H new ATOM 542 N ALA A 42 14.230 -11.358 -2.118 1.00 0.00 N ATOM 543 CA ALA A 42 15.579 -11.463 -1.575 1.00 0.00 C ATOM 544 C ALA A 42 16.626 -11.347 -2.677 1.00 0.00 C ATOM 545 O ALA A 42 17.634 -12.051 -2.665 1.00 0.00 O ATOM 546 CB ALA A 42 15.744 -12.777 -0.824 1.00 0.00 C ATOM 0 H ALA A 42 13.563 -10.891 -1.504 1.00 0.00 H new ATOM 0 HA ALA A 42 15.729 -10.637 -0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 42 16.756 -12.843 -0.424 1.00 0.00 H new ATOM 0 HB2 ALA A 42 15.026 -12.821 -0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 42 15.569 -13.610 -1.505 1.00 0.00 H new ATOM 552 N ALA A 43 16.379 -10.452 -3.629 1.00 0.00 N ATOM 553 CA ALA A 43 17.301 -10.243 -4.738 1.00 0.00 C ATOM 554 C ALA A 43 17.558 -8.757 -4.965 1.00 0.00 C ATOM 555 O ALA A 43 18.686 -8.346 -5.238 1.00 0.00 O ATOM 556 CB ALA A 43 16.758 -10.887 -6.005 1.00 0.00 C ATOM 0 H ALA A 43 15.548 -9.861 -3.654 1.00 0.00 H new ATOM 0 HA ALA A 43 18.250 -10.714 -4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.457 -10.723 -6.825 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.633 -11.958 -5.844 1.00 0.00 H new ATOM 0 HB3 ALA A 43 15.795 -10.442 -6.255 1.00 0.00 H new ATOM 562 N PHE A 44 16.504 -7.955 -4.852 1.00 0.00 N ATOM 563 CA PHE A 44 16.614 -6.514 -5.047 1.00 0.00 C ATOM 564 C PHE A 44 16.345 -5.767 -3.745 1.00 0.00 C ATOM 565 O PHE A 44 15.938 -6.363 -2.748 1.00 0.00 O ATOM 566 CB PHE A 44 15.637 -6.048 -6.128 1.00 0.00 C ATOM 567 CG PHE A 44 15.622 -6.930 -7.344 1.00 0.00 C ATOM 568 CD1 PHE A 44 15.003 -8.169 -7.310 1.00 0.00 C ATOM 569 CD2 PHE A 44 16.227 -6.520 -8.521 1.00 0.00 C ATOM 570 CE1 PHE A 44 14.988 -8.982 -8.427 1.00 0.00 C ATOM 571 CE2 PHE A 44 16.216 -7.329 -9.642 1.00 0.00 C ATOM 572 CZ PHE A 44 15.595 -8.561 -9.595 1.00 0.00 C ATOM 0 H PHE A 44 15.564 -8.279 -4.626 1.00 0.00 H new ATOM 0 HA PHE A 44 17.632 -6.293 -5.368 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.633 -6.008 -5.706 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.897 -5.033 -6.428 1.00 0.00 H new ATOM 0 HD1 PHE A 44 14.527 -8.503 -6.400 1.00 0.00 H new ATOM 0 HD2 PHE A 44 16.713 -5.557 -8.563 1.00 0.00 H new ATOM 0 HE1 PHE A 44 14.502 -9.946 -8.387 1.00 0.00 H new ATOM 0 HE2 PHE A 44 16.692 -6.998 -10.553 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.584 -9.195 -10.469 1.00 0.00 H new ATOM 582 N GLU A 45 16.574 -4.457 -3.762 1.00 0.00 N ATOM 583 CA GLU A 45 16.358 -3.629 -2.582 1.00 0.00 C ATOM 584 C GLU A 45 15.134 -2.735 -2.762 1.00 0.00 C ATOM 585 O GLU A 45 14.968 -2.091 -3.799 1.00 0.00 O ATOM 586 CB GLU A 45 17.592 -2.770 -2.301 1.00 0.00 C ATOM 587 CG GLU A 45 17.677 -2.278 -0.866 1.00 0.00 C ATOM 588 CD GLU A 45 18.885 -1.393 -0.623 1.00 0.00 C ATOM 589 OE1 GLU A 45 19.825 -1.433 -1.443 1.00 0.00 O ATOM 590 OE2 GLU A 45 18.889 -0.661 0.389 1.00 0.00 O ATOM 0 H GLU A 45 16.909 -3.947 -4.580 1.00 0.00 H new ATOM 0 HA GLU A 45 16.183 -4.290 -1.733 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.487 -3.348 -2.532 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.586 -1.910 -2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.771 -1.724 -0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 45 17.718 -3.135 -0.194 1.00 0.00 H new ATOM 597 N LEU A 46 14.278 -2.702 -1.747 1.00 0.00 N ATOM 598 CA LEU A 46 13.068 -1.888 -1.791 1.00 0.00 C ATOM 599 C LEU A 46 13.395 -0.446 -2.166 1.00 0.00 C ATOM 600 O LEU A 46 14.093 0.254 -1.431 1.00 0.00 O ATOM 601 CB LEU A 46 12.354 -1.927 -0.440 1.00 0.00 C ATOM 602 CG LEU A 46 10.870 -1.556 -0.454 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.024 -2.755 -0.853 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.440 -1.027 0.906 1.00 0.00 C ATOM 0 H LEU A 46 14.399 -3.230 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 46 12.409 -2.302 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.453 -2.931 -0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.871 -1.251 0.241 1.00 0.00 H new ATOM 0 HG LEU A 46 10.719 -0.769 -1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.971 -2.472 -0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.314 -3.090 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.179 -3.564 -0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.382 -0.768 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.606 -1.793 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.024 -0.140 1.153 1.00 0.00 H new ATOM 616 N VAL A 47 12.885 -0.007 -3.312 1.00 0.00 N ATOM 617 CA VAL A 47 13.120 1.353 -3.782 1.00 0.00 C ATOM 618 C VAL A 47 11.810 2.118 -3.927 1.00 0.00 C ATOM 619 O VAL A 47 11.345 2.370 -5.038 1.00 0.00 O ATOM 620 CB VAL A 47 13.858 1.360 -5.134 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.199 2.783 -5.549 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.113 0.502 -5.060 1.00 0.00 C ATOM 0 H VAL A 47 12.306 -0.573 -3.932 1.00 0.00 H new ATOM 0 HA VAL A 47 13.743 1.843 -3.034 1.00 0.00 H new ATOM 0 HB VAL A 47 13.199 0.935 -5.891 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.720 2.768 -6.506 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.282 3.364 -5.644 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.840 3.238 -4.794 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.622 0.518 -6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.778 0.896 -4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.839 -0.523 -4.812 1.00 0.00 H new ATOM 632 N GLY A 48 11.217 2.487 -2.795 1.00 0.00 N ATOM 633 CA GLY A 48 9.965 3.221 -2.818 1.00 0.00 C ATOM 634 C GLY A 48 9.167 3.044 -1.542 1.00 0.00 C ATOM 635 O GLY A 48 9.680 2.534 -0.547 1.00 0.00 O ATOM 0 H GLY A 48 11.581 2.291 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.171 4.280 -2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.367 2.887 -3.666 1.00 0.00 H new ATOM 639 N GLU A 49 7.907 3.468 -1.570 1.00 0.00 N ATOM 640 CA GLU A 49 7.038 3.356 -0.405 1.00 0.00 C ATOM 641 C GLU A 49 6.621 1.906 -0.175 1.00 0.00 C ATOM 642 O GLU A 49 5.903 1.320 -0.985 1.00 0.00 O ATOM 643 CB GLU A 49 5.797 4.234 -0.581 1.00 0.00 C ATOM 644 CG GLU A 49 6.055 5.501 -1.378 1.00 0.00 C ATOM 645 CD GLU A 49 5.090 6.617 -1.028 1.00 0.00 C ATOM 646 OE1 GLU A 49 5.028 6.998 0.159 1.00 0.00 O ATOM 647 OE2 GLU A 49 4.397 7.110 -1.943 1.00 0.00 O ATOM 0 H GLU A 49 7.466 3.892 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 49 7.595 3.698 0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.020 3.654 -1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.412 4.505 0.402 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.076 5.838 -1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.977 5.279 -2.442 1.00 0.00 H new ATOM 654 N ARG A 50 7.076 1.335 0.936 1.00 0.00 N ATOM 655 CA ARG A 50 6.752 -0.046 1.272 1.00 0.00 C ATOM 656 C ARG A 50 5.242 -0.241 1.375 1.00 0.00 C ATOM 657 O ARG A 50 4.722 -1.313 1.065 1.00 0.00 O ATOM 658 CB ARG A 50 7.419 -0.442 2.591 1.00 0.00 C ATOM 659 CG ARG A 50 6.576 -0.131 3.817 1.00 0.00 C ATOM 660 CD ARG A 50 7.419 -0.108 5.082 1.00 0.00 C ATOM 661 NE ARG A 50 6.625 -0.389 6.275 1.00 0.00 N ATOM 662 CZ ARG A 50 5.811 0.496 6.840 1.00 0.00 C ATOM 663 NH1 ARG A 50 5.684 1.710 6.323 1.00 0.00 N ATOM 664 NH2 ARG A 50 5.121 0.166 7.924 1.00 0.00 N ATOM 0 H ARG A 50 7.670 1.807 1.618 1.00 0.00 H new ATOM 0 HA ARG A 50 7.130 -0.686 0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.637 -1.510 2.572 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.374 0.077 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.086 0.834 3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 50 5.788 -0.878 3.917 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.219 -0.844 4.998 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.893 0.868 5.184 1.00 0.00 H new ATOM 0 HE ARG A 50 6.699 -1.315 6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.212 1.967 5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.058 2.387 6.759 1.00 0.00 H new ATOM 0 HH21 ARG A 50 5.215 -0.768 8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.496 0.846 8.357 1.00 0.00 H new ATOM 678 N VAL A 51 4.544 0.802 1.812 1.00 0.00 N ATOM 679 CA VAL A 51 3.094 0.746 1.955 1.00 0.00 C ATOM 680 C VAL A 51 2.449 2.060 1.530 1.00 0.00 C ATOM 681 O VAL A 51 2.889 3.138 1.931 1.00 0.00 O ATOM 682 CB VAL A 51 2.685 0.432 3.407 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.642 1.094 4.386 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.254 0.877 3.664 1.00 0.00 C ATOM 0 H VAL A 51 4.959 1.696 2.073 1.00 0.00 H new ATOM 0 HA VAL A 51 2.742 -0.055 1.305 1.00 0.00 H new ATOM 0 HB VAL A 51 2.739 -0.646 3.557 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.337 0.861 5.406 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.652 0.722 4.215 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.623 2.174 4.239 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.981 0.648 4.694 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.171 1.951 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.582 0.352 2.985 1.00 0.00 H new ATOM 694 N ILE A 52 1.404 1.963 0.715 1.00 0.00 N ATOM 695 CA ILE A 52 0.697 3.144 0.237 1.00 0.00 C ATOM 696 C ILE A 52 -0.747 3.158 0.728 1.00 0.00 C ATOM 697 O ILE A 52 -1.285 2.129 1.138 1.00 0.00 O ATOM 698 CB ILE A 52 0.704 3.220 -1.302 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.256 1.885 -1.902 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.089 3.596 -1.807 1.00 0.00 C ATOM 701 CD1 ILE A 52 0.273 1.867 -3.414 1.00 0.00 C ATOM 0 H ILE A 52 1.029 1.079 0.372 1.00 0.00 H new ATOM 0 HA ILE A 52 1.223 4.010 0.639 1.00 0.00 H new ATOM 0 HB ILE A 52 0.002 3.992 -1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.905 1.092 -1.530 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.753 1.660 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 52 2.078 3.646 -2.896 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.373 4.568 -1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.810 2.844 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.056 0.891 -3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.398 2.637 -3.795 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.285 2.060 -3.769 1.00 0.00 H new ATOM 713 N THR A 53 -1.371 4.331 0.684 1.00 0.00 N ATOM 714 CA THR A 53 -2.752 4.479 1.124 1.00 0.00 C ATOM 715 C THR A 53 -3.629 5.032 0.006 1.00 0.00 C ATOM 716 O THR A 53 -3.230 5.946 -0.716 1.00 0.00 O ATOM 717 CB THR A 53 -2.855 5.408 2.348 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.657 5.325 3.129 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.054 5.039 3.208 1.00 0.00 C ATOM 0 H THR A 53 -0.941 5.193 0.348 1.00 0.00 H new ATOM 0 HA THR A 53 -3.104 3.485 1.401 1.00 0.00 H new ATOM 0 HB THR A 53 -2.985 6.430 1.991 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.730 5.920 3.904 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.106 5.709 4.066 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.967 5.132 2.619 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.950 4.011 3.556 1.00 0.00 H new ATOM 727 N CYS A 54 -4.826 4.472 -0.133 1.00 0.00 N ATOM 728 CA CYS A 54 -5.760 4.908 -1.163 1.00 0.00 C ATOM 729 C CYS A 54 -6.706 5.977 -0.622 1.00 0.00 C ATOM 730 O CYS A 54 -7.194 5.876 0.503 1.00 0.00 O ATOM 731 CB CYS A 54 -6.566 3.718 -1.688 1.00 0.00 C ATOM 732 SG CYS A 54 -7.648 4.117 -3.098 1.00 0.00 S ATOM 0 H CYS A 54 -5.172 3.714 0.456 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.183 5.338 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -5.876 2.928 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.176 3.320 -0.877 1.00 0.00 H new ATOM 737 N GLN A 55 -6.959 7.000 -1.432 1.00 0.00 N ATOM 738 CA GLN A 55 -7.845 8.088 -1.035 1.00 0.00 C ATOM 739 C GLN A 55 -9.281 7.803 -1.462 1.00 0.00 C ATOM 740 O GLN A 55 -9.574 6.746 -2.019 1.00 0.00 O ATOM 741 CB GLN A 55 -7.371 9.408 -1.644 1.00 0.00 C ATOM 742 CG GLN A 55 -5.858 9.550 -1.688 1.00 0.00 C ATOM 743 CD GLN A 55 -5.409 10.775 -2.461 1.00 0.00 C ATOM 744 OE1 GLN A 55 -6.125 11.774 -2.534 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.217 10.704 -3.041 1.00 0.00 N ATOM 0 H GLN A 55 -6.563 7.098 -2.367 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.818 8.168 0.052 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.765 9.493 -2.657 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.788 10.234 -1.069 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.472 9.606 -0.670 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.426 8.659 -2.144 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.657 9.856 -2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.861 11.498 -3.573 1.00 0.00 H new ATOM 754 N GLN A 56 -10.171 8.754 -1.197 1.00 0.00 N ATOM 755 CA GLN A 56 -11.577 8.604 -1.553 1.00 0.00 C ATOM 756 C GLN A 56 -11.801 8.916 -3.029 1.00 0.00 C ATOM 757 O GLN A 56 -12.938 9.038 -3.483 1.00 0.00 O ATOM 758 CB GLN A 56 -12.445 9.520 -0.689 1.00 0.00 C ATOM 759 CG GLN A 56 -12.059 9.514 0.782 1.00 0.00 C ATOM 760 CD GLN A 56 -13.092 10.194 1.659 1.00 0.00 C ATOM 761 OE1 GLN A 56 -14.220 9.719 1.792 1.00 0.00 O ATOM 762 NE2 GLN A 56 -12.710 11.313 2.263 1.00 0.00 N ATOM 0 H GLN A 56 -9.944 9.636 -0.737 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.863 7.568 -1.372 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -12.375 10.539 -1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -13.487 9.215 -0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.926 8.485 1.115 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.098 10.015 0.904 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -11.765 11.670 2.124 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.362 11.815 2.866 1.00 0.00 H new ATOM 771 N ASN A 57 -10.708 9.046 -3.774 1.00 0.00 N ATOM 772 CA ASN A 57 -10.785 9.345 -5.199 1.00 0.00 C ATOM 773 C ASN A 57 -10.320 8.154 -6.031 1.00 0.00 C ATOM 774 O ASN A 57 -9.648 8.318 -7.048 1.00 0.00 O ATOM 775 CB ASN A 57 -9.936 10.574 -5.530 1.00 0.00 C ATOM 776 CG ASN A 57 -10.347 11.794 -4.728 1.00 0.00 C ATOM 777 OD1 ASN A 57 -11.535 12.082 -4.580 1.00 0.00 O ATOM 778 ND2 ASN A 57 -9.364 12.518 -4.206 1.00 0.00 N ATOM 0 H ASN A 57 -9.758 8.949 -3.414 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.826 9.553 -5.445 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.887 10.351 -5.335 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.022 10.796 -6.594 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.580 13.350 -3.657 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.393 12.242 -4.354 1.00 0.00 H new ATOM 785 N ASN A 58 -10.686 6.954 -5.592 1.00 0.00 N ATOM 786 CA ASN A 58 -10.307 5.734 -6.296 1.00 0.00 C ATOM 787 C ASN A 58 -8.895 5.849 -6.863 1.00 0.00 C ATOM 788 O ASN A 58 -8.664 5.567 -8.038 1.00 0.00 O ATOM 789 CB ASN A 58 -11.299 5.442 -7.423 1.00 0.00 C ATOM 790 CG ASN A 58 -12.689 5.969 -7.121 1.00 0.00 C ATOM 791 OD1 ASN A 58 -13.081 6.088 -5.960 1.00 0.00 O ATOM 792 ND2 ASN A 58 -13.440 6.289 -8.168 1.00 0.00 N ATOM 0 H ASN A 58 -11.244 6.800 -4.752 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.326 4.911 -5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.936 5.891 -8.348 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.350 4.366 -7.589 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -14.384 6.650 -8.028 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -13.073 6.174 -9.113 1.00 0.00 H new ATOM 799 N GLN A 59 -7.956 6.265 -6.019 1.00 0.00 N ATOM 800 CA GLN A 59 -6.568 6.417 -6.437 1.00 0.00 C ATOM 801 C GLN A 59 -5.630 6.380 -5.234 1.00 0.00 C ATOM 802 O GLN A 59 -6.024 6.716 -4.118 1.00 0.00 O ATOM 803 CB GLN A 59 -6.384 7.730 -7.201 1.00 0.00 C ATOM 804 CG GLN A 59 -6.786 7.643 -8.664 1.00 0.00 C ATOM 805 CD GLN A 59 -6.047 8.643 -9.532 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.630 9.702 -9.062 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.881 8.312 -10.807 1.00 0.00 N ATOM 0 H GLN A 59 -8.131 6.502 -5.043 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.320 5.584 -7.095 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.973 8.508 -6.716 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.339 8.035 -7.137 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.592 6.635 -9.031 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.859 7.813 -8.753 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.243 7.424 -11.155 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.392 8.946 -11.439 1.00 0.00 H new ATOM 816 N TRP A 60 -4.390 5.968 -5.471 1.00 0.00 N ATOM 817 CA TRP A 60 -3.396 5.886 -4.406 1.00 0.00 C ATOM 818 C TRP A 60 -2.557 7.158 -4.346 1.00 0.00 C ATOM 819 O TRP A 60 -2.328 7.810 -5.364 1.00 0.00 O ATOM 820 CB TRP A 60 -2.490 4.672 -4.618 1.00 0.00 C ATOM 821 CG TRP A 60 -3.232 3.369 -4.610 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.711 2.693 -5.695 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.579 2.588 -3.462 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.336 1.538 -5.290 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.268 1.450 -3.925 1.00 0.00 C ATOM 826 CE3 TRP A 60 -3.374 2.738 -2.088 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.752 0.471 -3.062 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.855 1.766 -1.232 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.537 0.643 -1.721 1.00 0.00 C ATOM 0 H TRP A 60 -4.049 5.686 -6.390 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.923 5.776 -3.458 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -1.968 4.779 -5.569 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.730 4.654 -3.837 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.613 3.018 -6.720 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.779 0.857 -5.906 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.849 3.599 -1.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.279 -0.394 -3.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.703 1.873 -0.168 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.900 -0.100 -1.027 1.00 0.00 H new ATOM 840 N SER A 61 -2.100 7.504 -3.147 1.00 0.00 N ATOM 841 CA SER A 61 -1.289 8.700 -2.954 1.00 0.00 C ATOM 842 C SER A 61 0.168 8.434 -3.321 1.00 0.00 C ATOM 843 O SER A 61 0.896 9.342 -3.718 1.00 0.00 O ATOM 844 CB SER A 61 -1.381 9.176 -1.503 1.00 0.00 C ATOM 845 OG SER A 61 -0.900 8.187 -0.610 1.00 0.00 O ATOM 0 H SER A 61 -2.278 6.973 -2.295 1.00 0.00 H new ATOM 0 HA SER A 61 -1.675 9.480 -3.611 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.804 10.093 -1.380 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.416 9.416 -1.261 1.00 0.00 H new ATOM 0 HG SER A 61 -1.577 7.486 -0.503 1.00 0.00 H new ATOM 851 N GLY A 62 0.586 7.179 -3.186 1.00 0.00 N ATOM 852 CA GLY A 62 1.953 6.813 -3.507 1.00 0.00 C ATOM 853 C GLY A 62 2.037 5.854 -4.677 1.00 0.00 C ATOM 854 O GLY A 62 1.326 4.851 -4.718 1.00 0.00 O ATOM 0 H GLY A 62 0.002 6.409 -2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.522 7.713 -3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.418 6.357 -2.633 1.00 0.00 H new ATOM 858 N ASN A 63 2.908 6.163 -5.632 1.00 0.00 N ATOM 859 CA ASN A 63 3.081 5.321 -6.811 1.00 0.00 C ATOM 860 C ASN A 63 3.740 3.995 -6.441 1.00 0.00 C ATOM 861 O ASN A 63 4.425 3.893 -5.423 1.00 0.00 O ATOM 862 CB ASN A 63 3.923 6.046 -7.862 1.00 0.00 C ATOM 863 CG ASN A 63 3.261 7.317 -8.357 1.00 0.00 C ATOM 864 OD1 ASN A 63 2.289 7.272 -9.111 1.00 0.00 O ATOM 865 ND2 ASN A 63 3.786 8.461 -7.933 1.00 0.00 N ATOM 0 H ASN A 63 3.505 6.990 -5.613 1.00 0.00 H new ATOM 0 HA ASN A 63 2.095 5.113 -7.226 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.898 6.288 -7.439 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.099 5.379 -8.706 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.383 9.349 -8.232 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.592 8.452 -7.308 1.00 0.00 H new ATOM 872 N LYS A 64 3.529 2.983 -7.274 1.00 0.00 N ATOM 873 CA LYS A 64 4.103 1.663 -7.037 1.00 0.00 C ATOM 874 C LYS A 64 5.599 1.763 -6.759 1.00 0.00 C ATOM 875 O LYS A 64 6.304 2.604 -7.317 1.00 0.00 O ATOM 876 CB LYS A 64 3.858 0.754 -8.243 1.00 0.00 C ATOM 877 CG LYS A 64 2.479 0.115 -8.253 1.00 0.00 C ATOM 878 CD LYS A 64 2.360 -0.936 -9.344 1.00 0.00 C ATOM 879 CE LYS A 64 2.608 -0.341 -10.721 1.00 0.00 C ATOM 880 NZ LYS A 64 1.845 -1.057 -11.781 1.00 0.00 N ATOM 0 H LYS A 64 2.964 3.051 -8.121 1.00 0.00 H new ATOM 0 HA LYS A 64 3.616 1.234 -6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.987 1.334 -9.157 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.613 -0.032 -8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.282 -0.342 -7.283 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.721 0.884 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.076 -1.737 -9.158 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.366 -1.383 -9.313 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.325 0.712 -10.718 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.673 -0.384 -10.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 2.041 -0.621 -12.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.133 -2.056 -11.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.827 -0.995 -11.578 1.00 0.00 H new ATOM 894 N PRO A 65 6.098 0.886 -5.875 1.00 0.00 N ATOM 895 CA PRO A 65 7.515 0.854 -5.505 1.00 0.00 C ATOM 896 C PRO A 65 8.402 0.361 -6.643 1.00 0.00 C ATOM 897 O PRO A 65 7.979 0.321 -7.799 1.00 0.00 O ATOM 898 CB PRO A 65 7.554 -0.130 -4.332 1.00 0.00 C ATOM 899 CG PRO A 65 6.369 -1.009 -4.537 1.00 0.00 C ATOM 900 CD PRO A 65 5.315 -0.144 -5.171 1.00 0.00 C ATOM 0 HA PRO A 65 7.894 1.846 -5.260 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.479 -0.707 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.500 0.391 -3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.617 -1.855 -5.178 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.019 -1.419 -3.590 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.689 -0.712 -5.858 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.653 0.295 -4.425 1.00 0.00 H new ATOM 908 N SER A 66 9.632 -0.015 -6.309 1.00 0.00 N ATOM 909 CA SER A 66 10.579 -0.503 -7.305 1.00 0.00 C ATOM 910 C SER A 66 11.608 -1.431 -6.667 1.00 0.00 C ATOM 911 O SER A 66 12.099 -1.171 -5.568 1.00 0.00 O ATOM 912 CB SER A 66 11.286 0.670 -7.985 1.00 0.00 C ATOM 913 OG SER A 66 10.488 1.215 -9.022 1.00 0.00 O ATOM 0 H SER A 66 9.996 0.009 -5.357 1.00 0.00 H new ATOM 0 HA SER A 66 10.023 -1.066 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.507 1.442 -7.248 1.00 0.00 H new ATOM 0 HB3 SER A 66 12.240 0.336 -8.393 1.00 0.00 H new ATOM 0 HG SER A 66 9.551 0.968 -8.878 1.00 0.00 H new ATOM 919 N CYS A 67 11.931 -2.515 -7.364 1.00 0.00 N ATOM 920 CA CYS A 67 12.901 -3.484 -6.868 1.00 0.00 C ATOM 921 C CYS A 67 14.203 -3.404 -7.660 1.00 0.00 C ATOM 922 O CYS A 67 14.254 -3.779 -8.831 1.00 0.00 O ATOM 923 CB CYS A 67 12.328 -4.899 -6.950 1.00 0.00 C ATOM 924 SG CYS A 67 11.276 -5.358 -5.535 1.00 0.00 S ATOM 0 H CYS A 67 11.535 -2.745 -8.275 1.00 0.00 H new ATOM 0 HA CYS A 67 13.114 -3.246 -5.826 1.00 0.00 H new ATOM 0 HB2 CYS A 67 11.746 -4.991 -7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.152 -5.609 -7.022 1.00 0.00 H new ATOM 929 N SER A 68 15.255 -2.913 -7.012 1.00 0.00 N ATOM 930 CA SER A 68 16.556 -2.780 -7.656 1.00 0.00 C ATOM 931 C SER A 68 17.684 -2.939 -6.640 1.00 0.00 C ATOM 932 O SER A 68 17.584 -2.471 -5.507 1.00 0.00 O ATOM 933 CB SER A 68 16.669 -1.422 -8.351 1.00 0.00 C ATOM 934 OG SER A 68 17.859 -1.338 -9.116 1.00 0.00 O ATOM 0 H SER A 68 15.231 -2.601 -6.041 1.00 0.00 H new ATOM 0 HA SER A 68 16.647 -3.570 -8.401 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.805 -1.268 -8.998 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.655 -0.626 -7.606 1.00 0.00 H new ATOM 0 HG SER A 68 17.907 -0.461 -9.551 1.00 0.00 H new ATOM 940 N GLY A 69 18.757 -3.604 -7.056 1.00 0.00 N ATOM 941 CA GLY A 69 19.889 -3.814 -6.172 1.00 0.00 C ATOM 942 C GLY A 69 20.354 -2.531 -5.511 1.00 0.00 C ATOM 943 O GLY A 69 20.183 -2.329 -4.309 1.00 0.00 O ATOM 0 H GLY A 69 18.863 -4.001 -7.989 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.617 -4.537 -5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.713 -4.247 -6.739 1.00 0.00 H new ATOM 947 N PRO A 70 20.960 -1.637 -6.307 1.00 0.00 N ATOM 948 CA PRO A 70 21.465 -0.353 -5.814 1.00 0.00 C ATOM 949 C PRO A 70 20.341 0.604 -5.431 1.00 0.00 C ATOM 950 O PRO A 70 19.168 0.231 -5.433 1.00 0.00 O ATOM 951 CB PRO A 70 22.254 0.199 -7.005 1.00 0.00 C ATOM 952 CG PRO A 70 21.638 -0.446 -8.198 1.00 0.00 C ATOM 953 CD PRO A 70 21.197 -1.812 -7.750 1.00 0.00 C ATOM 0 HA PRO A 70 22.060 -0.470 -4.908 1.00 0.00 H new ATOM 0 HB2 PRO A 70 22.180 1.285 -7.060 1.00 0.00 H new ATOM 0 HB3 PRO A 70 23.313 -0.045 -6.926 1.00 0.00 H new ATOM 0 HG2 PRO A 70 20.792 0.137 -8.563 1.00 0.00 H new ATOM 0 HG3 PRO A 70 22.354 -0.516 -9.017 1.00 0.00 H new ATOM 0 HD2 PRO A 70 20.294 -2.133 -8.270 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.961 -2.565 -7.943 1.00 0.00 H new ATOM 961 N SER A 71 20.707 1.839 -5.103 1.00 0.00 N ATOM 962 CA SER A 71 19.729 2.848 -4.715 1.00 0.00 C ATOM 963 C SER A 71 19.694 3.989 -5.727 1.00 0.00 C ATOM 964 O SER A 71 18.637 4.330 -6.259 1.00 0.00 O ATOM 965 CB SER A 71 20.055 3.395 -3.324 1.00 0.00 C ATOM 966 OG SER A 71 19.099 4.360 -2.918 1.00 0.00 O ATOM 0 H SER A 71 21.674 2.165 -5.098 1.00 0.00 H new ATOM 0 HA SER A 71 18.747 2.376 -4.692 1.00 0.00 H new ATOM 0 HB2 SER A 71 20.078 2.577 -2.604 1.00 0.00 H new ATOM 0 HB3 SER A 71 21.049 3.843 -3.330 1.00 0.00 H new ATOM 0 HG SER A 71 19.329 4.693 -2.025 1.00 0.00 H new ATOM 972 N SER A 72 20.858 4.576 -5.988 1.00 0.00 N ATOM 973 CA SER A 72 20.961 5.681 -6.934 1.00 0.00 C ATOM 974 C SER A 72 21.058 5.164 -8.366 1.00 0.00 C ATOM 975 O SER A 72 22.084 5.321 -9.026 1.00 0.00 O ATOM 976 CB SER A 72 22.180 6.546 -6.608 1.00 0.00 C ATOM 977 OG SER A 72 21.920 7.402 -5.509 1.00 0.00 O ATOM 0 H SER A 72 21.742 4.305 -5.558 1.00 0.00 H new ATOM 0 HA SER A 72 20.060 6.287 -6.846 1.00 0.00 H new ATOM 0 HB2 SER A 72 23.033 5.907 -6.381 1.00 0.00 H new ATOM 0 HB3 SER A 72 22.451 7.141 -7.480 1.00 0.00 H new ATOM 0 HG SER A 72 22.715 7.943 -5.320 1.00 0.00 H new ATOM 983 N GLY A 73 19.980 4.546 -8.839 1.00 0.00 N ATOM 984 CA GLY A 73 19.964 4.014 -10.190 1.00 0.00 C ATOM 985 C GLY A 73 20.119 5.096 -11.240 1.00 0.00 C ATOM 986 O GLY A 73 19.451 6.128 -11.181 1.00 0.00 O ATOM 0 H GLY A 73 19.118 4.404 -8.312 1.00 0.00 H new ATOM 0 HA2 GLY A 73 20.768 3.287 -10.300 1.00 0.00 H new ATOM 0 HA3 GLY A 73 19.028 3.482 -10.357 1.00 0.00 H new TER 990 GLY A 73