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 5 SER OG : rot -119:sc= 1.16 USER MOD Set 1.2: A 59 GLN : amide:sc= 0.675 K(o=1.8,f=-1.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.184 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0488 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -50:sc= 0.0247 USER MOD Single : A 29 SER OG : rot -5:sc= 0.52! USER MOD Single : A 32 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.07) 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= -0.265 USER MOD Single : A 55 GLN : amide:sc= -0.233 X(o=-0.23,f=-0.0019) USER MOD Single : A 56 GLN : amide:sc=-0.00135 X(o=-0.0013,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0649 X(o=-0.065,f=-0.096) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 85:sc= 0.145 USER MOD Single : A 63 ASN : amide:sc= -2.01 K(o=-2,f=-3.1!) USER MOD Single : A 64 LYS NZ :NH3+ -109:sc= -0.202 (180deg=-2.75!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0.2 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 10.240 10.669 -11.213 1.00 0.00 N ATOM 2 CA GLY A 1 9.620 9.443 -10.746 1.00 0.00 C ATOM 3 C GLY A 1 8.601 8.898 -11.726 1.00 0.00 C ATOM 4 O GLY A 1 8.960 8.401 -12.794 1.00 0.00 O ATOM 0 H1 GLY A 1 10.928 11.001 -10.507 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.727 10.490 -12.114 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.510 11.396 -11.352 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.391 8.692 -10.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.135 9.627 -9.787 1.00 0.00 H new ATOM 8 N SER A 2 7.325 8.988 -11.363 1.00 0.00 N ATOM 9 CA SER A 2 6.251 8.495 -12.216 1.00 0.00 C ATOM 10 C SER A 2 4.906 9.071 -11.783 1.00 0.00 C ATOM 11 O SER A 2 4.745 9.515 -10.647 1.00 0.00 O ATOM 12 CB SER A 2 6.200 6.967 -12.177 1.00 0.00 C ATOM 13 OG SER A 2 4.946 6.486 -12.627 1.00 0.00 O ATOM 0 H SER A 2 7.010 9.398 -10.484 1.00 0.00 H new ATOM 0 HA SER A 2 6.454 8.818 -13.237 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.995 6.558 -12.801 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.382 6.620 -11.160 1.00 0.00 H new ATOM 0 HG SER A 2 4.940 5.507 -12.594 1.00 0.00 H new ATOM 19 N SER A 3 3.942 9.059 -12.699 1.00 0.00 N ATOM 20 CA SER A 3 2.611 9.583 -12.414 1.00 0.00 C ATOM 21 C SER A 3 1.546 8.810 -13.186 1.00 0.00 C ATOM 22 O SER A 3 1.837 8.169 -14.195 1.00 0.00 O ATOM 23 CB SER A 3 2.538 11.069 -12.772 1.00 0.00 C ATOM 24 OG SER A 3 2.252 11.249 -14.148 1.00 0.00 O ATOM 0 H SER A 3 4.058 8.692 -13.644 1.00 0.00 H new ATOM 0 HA SER A 3 2.421 9.463 -11.347 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.768 11.554 -12.171 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.484 11.552 -12.528 1.00 0.00 H new ATOM 0 HG SER A 3 2.209 12.207 -14.351 1.00 0.00 H new ATOM 30 N GLY A 4 0.310 8.875 -12.702 1.00 0.00 N ATOM 31 CA GLY A 4 -0.781 8.176 -13.357 1.00 0.00 C ATOM 32 C GLY A 4 -1.027 6.802 -12.766 1.00 0.00 C ATOM 33 O GLY A 4 -0.173 6.257 -12.068 1.00 0.00 O ATOM 0 H GLY A 4 0.044 9.399 -11.868 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.691 8.771 -13.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.559 8.077 -14.419 1.00 0.00 H new ATOM 37 N SER A 5 -2.200 6.241 -13.046 1.00 0.00 N ATOM 38 CA SER A 5 -2.559 4.925 -12.532 1.00 0.00 C ATOM 39 C SER A 5 -2.867 3.962 -13.675 1.00 0.00 C ATOM 40 O SER A 5 -2.910 4.357 -14.840 1.00 0.00 O ATOM 41 CB SER A 5 -3.766 5.030 -11.598 1.00 0.00 C ATOM 42 OG SER A 5 -4.854 5.670 -12.242 1.00 0.00 O ATOM 0 H SER A 5 -2.917 6.678 -13.626 1.00 0.00 H new ATOM 0 HA SER A 5 -1.709 4.536 -11.971 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.066 4.034 -11.273 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.490 5.587 -10.703 1.00 0.00 H new ATOM 0 HG SER A 5 -5.083 6.491 -11.759 1.00 0.00 H new ATOM 48 N SER A 6 -3.082 2.696 -13.332 1.00 0.00 N ATOM 49 CA SER A 6 -3.383 1.674 -14.328 1.00 0.00 C ATOM 50 C SER A 6 -4.546 2.107 -15.215 1.00 0.00 C ATOM 51 O SER A 6 -4.376 2.345 -16.410 1.00 0.00 O ATOM 52 CB SER A 6 -3.714 0.347 -13.644 1.00 0.00 C ATOM 53 OG SER A 6 -4.578 0.544 -12.538 1.00 0.00 O ATOM 0 H SER A 6 -3.053 2.353 -12.372 1.00 0.00 H new ATOM 0 HA SER A 6 -2.501 1.541 -14.954 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.183 -0.328 -14.360 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.794 -0.133 -13.310 1.00 0.00 H new ATOM 0 HG SER A 6 -4.776 -0.320 -12.119 1.00 0.00 H new ATOM 59 N GLY A 7 -5.731 2.206 -14.619 1.00 0.00 N ATOM 60 CA GLY A 7 -6.907 2.609 -15.369 1.00 0.00 C ATOM 61 C GLY A 7 -8.089 1.690 -15.131 1.00 0.00 C ATOM 62 O GLY A 7 -9.215 2.153 -14.952 1.00 0.00 O ATOM 0 H GLY A 7 -5.897 2.014 -13.631 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.180 3.627 -15.091 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.669 2.622 -16.433 1.00 0.00 H new ATOM 66 N GLU A 8 -7.833 0.386 -15.130 1.00 0.00 N ATOM 67 CA GLU A 8 -8.886 -0.599 -14.915 1.00 0.00 C ATOM 68 C GLU A 8 -9.860 -0.128 -13.839 1.00 0.00 C ATOM 69 O GLU A 8 -9.514 0.697 -12.993 1.00 0.00 O ATOM 70 CB GLU A 8 -8.281 -1.947 -14.516 1.00 0.00 C ATOM 71 CG GLU A 8 -9.232 -3.118 -14.699 1.00 0.00 C ATOM 72 CD GLU A 8 -8.548 -4.459 -14.512 1.00 0.00 C ATOM 73 OE1 GLU A 8 -8.151 -4.767 -13.369 1.00 0.00 O ATOM 74 OE2 GLU A 8 -8.409 -5.199 -15.508 1.00 0.00 O ATOM 0 H GLU A 8 -6.906 -0.013 -15.276 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.434 -0.717 -15.850 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.383 -2.123 -15.109 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.970 -1.902 -13.472 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.052 -3.030 -13.987 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.670 -3.073 -15.696 1.00 0.00 H new ATOM 81 N ILE A 9 -11.078 -0.656 -13.880 1.00 0.00 N ATOM 82 CA ILE A 9 -12.102 -0.291 -12.909 1.00 0.00 C ATOM 83 C ILE A 9 -12.596 -1.514 -12.143 1.00 0.00 C ATOM 84 O ILE A 9 -13.228 -2.402 -12.714 1.00 0.00 O ATOM 85 CB ILE A 9 -13.303 0.395 -13.587 1.00 0.00 C ATOM 86 CG1 ILE A 9 -13.575 -0.239 -14.953 1.00 0.00 C ATOM 87 CG2 ILE A 9 -13.048 1.888 -13.732 1.00 0.00 C ATOM 88 CD1 ILE A 9 -15.030 -0.191 -15.362 1.00 0.00 C ATOM 0 H ILE A 9 -11.380 -1.338 -14.575 1.00 0.00 H new ATOM 0 HA ILE A 9 -11.640 0.409 -12.213 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.184 0.256 -12.960 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -12.977 0.272 -15.707 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -13.245 -1.278 -14.935 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.906 2.359 -14.213 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.897 2.329 -12.747 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -12.158 2.048 -14.341 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -15.149 -0.658 -16.340 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -15.632 -0.727 -14.628 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -15.360 0.847 -15.413 1.00 0.00 H new ATOM 100 N GLU A 10 -12.303 -1.551 -10.847 1.00 0.00 N ATOM 101 CA GLU A 10 -12.719 -2.666 -10.003 1.00 0.00 C ATOM 102 C GLU A 10 -13.605 -2.181 -8.859 1.00 0.00 C ATOM 103 O GLU A 10 -13.128 -1.561 -7.908 1.00 0.00 O ATOM 104 CB GLU A 10 -11.495 -3.393 -9.442 1.00 0.00 C ATOM 105 CG GLU A 10 -10.675 -4.110 -10.501 1.00 0.00 C ATOM 106 CD GLU A 10 -11.130 -5.540 -10.722 1.00 0.00 C ATOM 107 OE1 GLU A 10 -12.042 -5.750 -11.549 1.00 0.00 O ATOM 108 OE2 GLU A 10 -10.575 -6.448 -10.070 1.00 0.00 O ATOM 0 H GLU A 10 -11.780 -0.824 -10.359 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.295 -3.359 -10.617 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.859 -2.672 -8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.823 -4.117 -8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.743 -3.562 -11.441 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.626 -4.108 -10.206 1.00 0.00 H new ATOM 115 N LYS A 11 -14.899 -2.468 -8.958 1.00 0.00 N ATOM 116 CA LYS A 11 -15.853 -2.063 -7.933 1.00 0.00 C ATOM 117 C LYS A 11 -15.437 -2.590 -6.564 1.00 0.00 C ATOM 118 O LYS A 11 -15.516 -3.789 -6.299 1.00 0.00 O ATOM 119 CB LYS A 11 -17.254 -2.571 -8.283 1.00 0.00 C ATOM 120 CG LYS A 11 -18.266 -2.380 -7.167 1.00 0.00 C ATOM 121 CD LYS A 11 -18.949 -1.025 -7.258 1.00 0.00 C ATOM 122 CE LYS A 11 -20.064 -1.032 -8.293 1.00 0.00 C ATOM 123 NZ LYS A 11 -21.322 -1.614 -7.749 1.00 0.00 N ATOM 0 H LYS A 11 -15.311 -2.980 -9.738 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.867 -0.974 -7.894 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.607 -2.053 -9.175 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.196 -3.631 -8.532 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -19.015 -3.170 -7.215 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.767 -2.473 -6.202 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.357 -0.756 -6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.215 -0.263 -7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.252 -0.013 -8.631 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.747 -1.604 -9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -22.057 -1.601 -8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -21.150 -2.595 -7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -21.639 -1.053 -6.932 1.00 0.00 H new ATOM 137 N GLY A 12 -14.995 -1.685 -5.695 1.00 0.00 N ATOM 138 CA GLY A 12 -14.575 -2.079 -4.363 1.00 0.00 C ATOM 139 C GLY A 12 -13.369 -1.298 -3.881 1.00 0.00 C ATOM 140 O GLY A 12 -12.499 -1.842 -3.203 1.00 0.00 O ATOM 0 H GLY A 12 -14.921 -0.687 -5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.401 -1.933 -3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.340 -3.143 -4.359 1.00 0.00 H new ATOM 144 N GLY A 13 -13.315 -0.017 -4.235 1.00 0.00 N ATOM 145 CA GLY A 13 -12.201 0.819 -3.827 1.00 0.00 C ATOM 146 C GLY A 13 -11.416 1.356 -5.007 1.00 0.00 C ATOM 147 O GLY A 13 -11.943 1.463 -6.115 1.00 0.00 O ATOM 0 H GLY A 13 -14.023 0.456 -4.797 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.575 1.653 -3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.536 0.243 -3.184 1.00 0.00 H new ATOM 151 N CYS A 14 -10.154 1.697 -4.770 1.00 0.00 N ATOM 152 CA CYS A 14 -9.295 2.228 -5.822 1.00 0.00 C ATOM 153 C CYS A 14 -8.824 1.115 -6.754 1.00 0.00 C ATOM 154 O CYS A 14 -8.000 1.340 -7.639 1.00 0.00 O ATOM 155 CB CYS A 14 -8.087 2.942 -5.211 1.00 0.00 C ATOM 156 SG CYS A 14 -8.513 4.413 -4.225 1.00 0.00 S ATOM 0 H CYS A 14 -9.703 1.615 -3.859 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.876 2.944 -6.404 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.544 2.239 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.410 3.238 -6.012 1.00 0.00 H new ATOM 161 N GLY A 15 -9.355 -0.086 -6.548 1.00 0.00 N ATOM 162 CA GLY A 15 -8.978 -1.216 -7.376 1.00 0.00 C ATOM 163 C GLY A 15 -7.750 -1.934 -6.853 1.00 0.00 C ATOM 164 O GLY A 15 -7.817 -2.641 -5.847 1.00 0.00 O ATOM 0 H GLY A 15 -10.040 -0.297 -5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.810 -1.918 -7.429 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.788 -0.870 -8.392 1.00 0.00 H new ATOM 168 N ASP A 16 -6.626 -1.756 -7.538 1.00 0.00 N ATOM 169 CA ASP A 16 -5.377 -2.393 -7.137 1.00 0.00 C ATOM 170 C ASP A 16 -4.176 -1.565 -7.584 1.00 0.00 C ATOM 171 O ASP A 16 -4.180 -0.945 -8.648 1.00 0.00 O ATOM 172 CB ASP A 16 -5.287 -3.802 -7.725 1.00 0.00 C ATOM 173 CG ASP A 16 -5.229 -3.796 -9.240 1.00 0.00 C ATOM 174 OD1 ASP A 16 -5.958 -2.992 -9.857 1.00 0.00 O ATOM 175 OD2 ASP A 16 -4.454 -4.595 -9.807 1.00 0.00 O ATOM 0 H ASP A 16 -6.554 -1.176 -8.374 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.365 -2.460 -6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.400 -4.300 -7.333 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.150 -4.384 -7.400 1.00 0.00 H new ATOM 180 N PRO A 17 -3.123 -1.552 -6.753 1.00 0.00 N ATOM 181 CA PRO A 17 -1.897 -0.803 -7.042 1.00 0.00 C ATOM 182 C PRO A 17 -1.104 -1.411 -8.194 1.00 0.00 C ATOM 183 O PRO A 17 -0.722 -0.714 -9.133 1.00 0.00 O ATOM 184 CB PRO A 17 -1.104 -0.904 -5.736 1.00 0.00 C ATOM 185 CG PRO A 17 -1.600 -2.151 -5.088 1.00 0.00 C ATOM 186 CD PRO A 17 -3.049 -2.268 -5.469 1.00 0.00 C ATOM 0 HA PRO A 17 -2.108 0.221 -7.351 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.032 -0.956 -5.927 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.273 -0.034 -5.102 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.036 -3.019 -5.429 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.484 -2.101 -4.005 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.355 -3.309 -5.571 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.699 -1.817 -4.719 1.00 0.00 H new ATOM 194 N GLY A 18 -0.860 -2.716 -8.116 1.00 0.00 N ATOM 195 CA GLY A 18 -0.114 -3.395 -9.159 1.00 0.00 C ATOM 196 C GLY A 18 1.127 -4.085 -8.629 1.00 0.00 C ATOM 197 O GLY A 18 1.803 -3.564 -7.742 1.00 0.00 O ATOM 0 H GLY A 18 -1.166 -3.315 -7.349 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.757 -4.131 -9.641 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.174 -2.674 -9.924 1.00 0.00 H new ATOM 201 N ILE A 19 1.425 -5.260 -9.172 1.00 0.00 N ATOM 202 CA ILE A 19 2.593 -6.023 -8.747 1.00 0.00 C ATOM 203 C ILE A 19 3.847 -5.563 -9.482 1.00 0.00 C ATOM 204 O ILE A 19 3.831 -5.300 -10.685 1.00 0.00 O ATOM 205 CB ILE A 19 2.397 -7.532 -8.985 1.00 0.00 C ATOM 206 CG1 ILE A 19 1.196 -8.044 -8.187 1.00 0.00 C ATOM 207 CG2 ILE A 19 3.657 -8.296 -8.606 1.00 0.00 C ATOM 208 CD1 ILE A 19 1.072 -9.552 -8.183 1.00 0.00 C ATOM 0 H ILE A 19 0.875 -5.705 -9.907 1.00 0.00 H new ATOM 0 HA ILE A 19 2.715 -5.845 -7.679 1.00 0.00 H new ATOM 0 HB ILE A 19 2.202 -7.696 -10.045 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.276 -7.691 -7.159 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.284 -7.614 -8.601 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.503 -9.361 -8.780 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.491 -7.946 -9.214 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.881 -8.129 -7.552 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.199 -9.844 -7.599 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.960 -9.911 -9.206 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.967 -9.990 -7.741 1.00 0.00 H new ATOM 220 N PRO A 20 4.963 -5.463 -8.744 1.00 0.00 N ATOM 221 CA PRO A 20 6.248 -5.037 -9.305 1.00 0.00 C ATOM 222 C PRO A 20 6.845 -6.079 -10.244 1.00 0.00 C ATOM 223 O PRO A 20 6.153 -6.993 -10.693 1.00 0.00 O ATOM 224 CB PRO A 20 7.134 -4.860 -8.069 1.00 0.00 C ATOM 225 CG PRO A 20 6.536 -5.760 -7.043 1.00 0.00 C ATOM 226 CD PRO A 20 5.055 -5.759 -7.304 1.00 0.00 C ATOM 0 HA PRO A 20 6.150 -4.135 -9.908 1.00 0.00 H new ATOM 0 HB2 PRO A 20 8.168 -5.133 -8.281 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.140 -3.824 -7.731 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.945 -6.767 -7.121 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.755 -5.404 -6.036 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.604 -6.721 -7.062 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.542 -5.006 -6.705 1.00 0.00 H new ATOM 234 N ALA A 21 8.134 -5.937 -10.536 1.00 0.00 N ATOM 235 CA ALA A 21 8.824 -6.868 -11.420 1.00 0.00 C ATOM 236 C ALA A 21 9.787 -7.755 -10.638 1.00 0.00 C ATOM 237 O ALA A 21 10.776 -7.276 -10.083 1.00 0.00 O ATOM 238 CB ALA A 21 9.568 -6.109 -12.509 1.00 0.00 C ATOM 0 H ALA A 21 8.721 -5.186 -10.173 1.00 0.00 H new ATOM 0 HA ALA A 21 8.077 -7.510 -11.886 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.079 -6.817 -13.162 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.859 -5.523 -13.093 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.300 -5.443 -12.053 1.00 0.00 H new ATOM 244 N TYR A 22 9.491 -9.049 -10.597 1.00 0.00 N ATOM 245 CA TYR A 22 10.329 -10.003 -9.880 1.00 0.00 C ATOM 246 C TYR A 22 10.204 -9.812 -8.372 1.00 0.00 C ATOM 247 O TYR A 22 11.191 -9.882 -7.641 1.00 0.00 O ATOM 248 CB TYR A 22 11.791 -9.850 -10.305 1.00 0.00 C ATOM 249 CG TYR A 22 11.969 -9.623 -11.789 1.00 0.00 C ATOM 250 CD1 TYR A 22 11.195 -10.311 -12.715 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.912 -8.720 -12.266 1.00 0.00 C ATOM 252 CE1 TYR A 22 11.355 -10.107 -14.072 1.00 0.00 C ATOM 253 CE2 TYR A 22 13.078 -8.509 -13.621 1.00 0.00 C ATOM 254 CZ TYR A 22 12.298 -9.206 -14.520 1.00 0.00 C ATOM 255 OH TYR A 22 12.460 -8.999 -15.871 1.00 0.00 O ATOM 0 H TYR A 22 8.677 -9.462 -11.052 1.00 0.00 H new ATOM 0 HA TYR A 22 9.988 -11.007 -10.130 1.00 0.00 H new ATOM 0 HB2 TYR A 22 12.233 -9.014 -9.762 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.341 -10.745 -10.014 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.455 -11.018 -12.368 1.00 0.00 H new ATOM 0 HD2 TYR A 22 13.526 -8.174 -11.565 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.745 -10.650 -14.778 1.00 0.00 H new ATOM 0 HE2 TYR A 22 13.814 -7.802 -13.974 1.00 0.00 H new ATOM 0 HH TYR A 22 13.164 -8.333 -16.018 1.00 0.00 H new ATOM 265 N GLY A 23 8.980 -9.571 -7.912 1.00 0.00 N ATOM 266 CA GLY A 23 8.746 -9.374 -6.493 1.00 0.00 C ATOM 267 C GLY A 23 7.518 -10.113 -6.000 1.00 0.00 C ATOM 268 O GLY A 23 7.032 -11.034 -6.657 1.00 0.00 O ATOM 0 H GLY A 23 8.146 -9.509 -8.496 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.618 -9.712 -5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.631 -8.309 -6.291 1.00 0.00 H new ATOM 272 N LYS A 24 7.014 -9.711 -4.839 1.00 0.00 N ATOM 273 CA LYS A 24 5.835 -10.341 -4.256 1.00 0.00 C ATOM 274 C LYS A 24 4.969 -9.313 -3.534 1.00 0.00 C ATOM 275 O LYS A 24 5.469 -8.300 -3.046 1.00 0.00 O ATOM 276 CB LYS A 24 6.251 -11.447 -3.284 1.00 0.00 C ATOM 277 CG LYS A 24 5.077 -12.150 -2.624 1.00 0.00 C ATOM 278 CD LYS A 24 4.235 -12.902 -3.640 1.00 0.00 C ATOM 279 CE LYS A 24 4.972 -14.115 -4.186 1.00 0.00 C ATOM 280 NZ LYS A 24 4.047 -15.074 -4.852 1.00 0.00 N ATOM 0 H LYS A 24 7.404 -8.951 -4.282 1.00 0.00 H new ATOM 0 HA LYS A 24 5.250 -10.778 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.850 -12.183 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.889 -11.019 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.445 -12.845 -1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.457 -11.418 -2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.302 -13.221 -3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.972 -12.235 -4.461 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.731 -13.789 -4.897 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.494 -14.619 -3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.588 -15.887 -5.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.338 -15.405 -4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.568 -14.601 -5.644 1.00 0.00 H new ATOM 294 N ARG A 25 3.669 -9.582 -3.469 1.00 0.00 N ATOM 295 CA ARG A 25 2.735 -8.681 -2.806 1.00 0.00 C ATOM 296 C ARG A 25 1.743 -9.461 -1.948 1.00 0.00 C ATOM 297 O ARG A 25 1.323 -10.561 -2.309 1.00 0.00 O ATOM 298 CB ARG A 25 1.982 -7.842 -3.840 1.00 0.00 C ATOM 299 CG ARG A 25 0.818 -7.057 -3.257 1.00 0.00 C ATOM 300 CD ARG A 25 -0.207 -6.705 -4.324 1.00 0.00 C ATOM 301 NE ARG A 25 -0.705 -7.891 -5.016 1.00 0.00 N ATOM 302 CZ ARG A 25 -1.615 -8.712 -4.506 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.125 -8.478 -3.305 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.018 -9.771 -5.197 1.00 0.00 N ATOM 0 H ARG A 25 3.239 -10.417 -3.868 1.00 0.00 H new ATOM 0 HA ARG A 25 3.307 -8.018 -2.157 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.679 -7.147 -4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.609 -8.499 -4.626 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.340 -7.642 -2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.190 -6.144 -2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.042 -6.176 -3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.242 -6.025 -5.048 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.333 -8.100 -5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.818 -7.665 -2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.824 -9.111 -2.916 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.628 -9.955 -6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.717 -10.401 -4.804 1.00 0.00 H new ATOM 318 N THR A 26 1.372 -8.884 -0.809 1.00 0.00 N ATOM 319 CA THR A 26 0.432 -9.525 0.101 1.00 0.00 C ATOM 320 C THR A 26 -0.806 -8.661 0.311 1.00 0.00 C ATOM 321 O THR A 26 -0.702 -7.462 0.567 1.00 0.00 O ATOM 322 CB THR A 26 1.081 -9.813 1.468 1.00 0.00 C ATOM 323 OG1 THR A 26 2.407 -10.321 1.284 1.00 0.00 O ATOM 324 CG2 THR A 26 0.254 -10.816 2.259 1.00 0.00 C ATOM 0 H THR A 26 1.709 -7.974 -0.495 1.00 0.00 H new ATOM 0 HA THR A 26 0.139 -10.468 -0.360 1.00 0.00 H new ATOM 0 HB THR A 26 1.125 -8.879 2.028 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.813 -10.500 2.158 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.732 -11.004 3.221 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.746 -10.414 2.423 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.183 -11.750 1.701 1.00 0.00 H new ATOM 332 N GLY A 27 -1.979 -9.278 0.202 1.00 0.00 N ATOM 333 CA GLY A 27 -3.220 -8.549 0.384 1.00 0.00 C ATOM 334 C GLY A 27 -3.911 -8.243 -0.930 1.00 0.00 C ATOM 335 O GLY A 27 -3.611 -7.240 -1.578 1.00 0.00 O ATOM 0 H GLY A 27 -2.091 -10.270 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.890 -9.131 1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.016 -7.616 0.910 1.00 0.00 H new ATOM 339 N SER A 28 -4.837 -9.110 -1.327 1.00 0.00 N ATOM 340 CA SER A 28 -5.568 -8.931 -2.576 1.00 0.00 C ATOM 341 C SER A 28 -6.827 -8.099 -2.353 1.00 0.00 C ATOM 342 O SER A 28 -7.732 -8.087 -3.187 1.00 0.00 O ATOM 343 CB SER A 28 -5.939 -10.289 -3.174 1.00 0.00 C ATOM 344 OG SER A 28 -6.132 -10.194 -4.574 1.00 0.00 O ATOM 0 H SER A 28 -5.099 -9.944 -0.801 1.00 0.00 H new ATOM 0 HA SER A 28 -4.921 -8.400 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.151 -11.011 -2.961 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.849 -10.661 -2.703 1.00 0.00 H new ATOM 0 HG SER A 28 -6.736 -9.448 -4.771 1.00 0.00 H new ATOM 350 N SER A 29 -6.878 -7.404 -1.221 1.00 0.00 N ATOM 351 CA SER A 29 -8.027 -6.572 -0.885 1.00 0.00 C ATOM 352 C SER A 29 -7.638 -5.097 -0.848 1.00 0.00 C ATOM 353 O SER A 29 -6.685 -4.712 -0.170 1.00 0.00 O ATOM 354 CB SER A 29 -8.610 -6.992 0.465 1.00 0.00 C ATOM 355 OG SER A 29 -7.924 -6.364 1.534 1.00 0.00 O ATOM 0 H SER A 29 -6.136 -7.401 -0.521 1.00 0.00 H new ATOM 0 HA SER A 29 -8.783 -6.711 -1.658 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.668 -6.732 0.505 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.544 -8.075 0.572 1.00 0.00 H new ATOM 0 HG SER A 29 -7.161 -5.859 1.182 1.00 0.00 H new ATOM 361 N PHE A 30 -8.383 -4.277 -1.581 1.00 0.00 N ATOM 362 CA PHE A 30 -8.116 -2.844 -1.634 1.00 0.00 C ATOM 363 C PHE A 30 -9.404 -2.044 -1.456 1.00 0.00 C ATOM 364 O PHE A 30 -10.237 -1.978 -2.361 1.00 0.00 O ATOM 365 CB PHE A 30 -7.453 -2.475 -2.962 1.00 0.00 C ATOM 366 CG PHE A 30 -6.544 -3.545 -3.495 1.00 0.00 C ATOM 367 CD1 PHE A 30 -7.035 -4.540 -4.326 1.00 0.00 C ATOM 368 CD2 PHE A 30 -5.198 -3.557 -3.166 1.00 0.00 C ATOM 369 CE1 PHE A 30 -6.200 -5.526 -4.817 1.00 0.00 C ATOM 370 CE2 PHE A 30 -4.359 -4.541 -3.654 1.00 0.00 C ATOM 371 CZ PHE A 30 -4.860 -5.526 -4.482 1.00 0.00 C ATOM 0 H PHE A 30 -9.176 -4.580 -2.146 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.438 -2.596 -0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.227 -2.266 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.882 -1.556 -2.831 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.082 -4.545 -4.593 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.800 -2.788 -2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.595 -6.296 -5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.312 -4.540 -3.388 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.206 -6.294 -4.867 1.00 0.00 H new ATOM 381 N LEU A 31 -9.560 -1.439 -0.284 1.00 0.00 N ATOM 382 CA LEU A 31 -10.746 -0.643 0.014 1.00 0.00 C ATOM 383 C LEU A 31 -10.385 0.828 0.189 1.00 0.00 C ATOM 384 O LEU A 31 -9.209 1.187 0.247 1.00 0.00 O ATOM 385 CB LEU A 31 -11.431 -1.166 1.278 1.00 0.00 C ATOM 386 CG LEU A 31 -12.323 -2.395 1.099 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.657 -3.013 2.448 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.595 -2.026 0.350 1.00 0.00 C ATOM 0 H LEU A 31 -8.881 -1.484 0.475 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.433 -0.731 -0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.661 -1.404 2.012 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.035 -0.362 1.699 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.779 -3.133 0.509 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.292 -3.886 2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.737 -3.314 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.182 -2.282 3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.218 -2.913 0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.143 -1.270 0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.337 -1.630 -0.632 1.00 0.00 H new ATOM 400 N HIS A 32 -11.405 1.676 0.274 1.00 0.00 N ATOM 401 CA HIS A 32 -11.195 3.110 0.446 1.00 0.00 C ATOM 402 C HIS A 32 -10.566 3.408 1.803 1.00 0.00 C ATOM 403 O HIS A 32 -11.265 3.557 2.804 1.00 0.00 O ATOM 404 CB HIS A 32 -12.520 3.860 0.309 1.00 0.00 C ATOM 405 CG HIS A 32 -12.978 4.015 -1.108 1.00 0.00 C ATOM 406 ND1 HIS A 32 -14.277 3.784 -1.509 1.00 0.00 N ATOM 407 CD2 HIS A 32 -12.301 4.381 -2.222 1.00 0.00 C ATOM 408 CE1 HIS A 32 -14.379 4.000 -2.808 1.00 0.00 C ATOM 409 NE2 HIS A 32 -13.194 4.364 -3.265 1.00 0.00 N ATOM 0 H HIS A 32 -12.385 1.396 0.227 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.512 3.449 -0.333 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.287 3.331 0.874 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.417 4.848 0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.254 4.638 -2.280 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -15.278 3.897 -3.397 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -12.978 4.595 -4.235 1.00 0.00 H new ATOM 417 N GLY A 33 -9.239 3.492 1.829 1.00 0.00 N ATOM 418 CA GLY A 33 -8.537 3.771 3.069 1.00 0.00 C ATOM 419 C GLY A 33 -7.789 2.563 3.596 1.00 0.00 C ATOM 420 O GLY A 33 -7.439 2.507 4.775 1.00 0.00 O ATOM 0 H GLY A 33 -8.638 3.372 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.834 4.588 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.252 4.108 3.820 1.00 0.00 H new ATOM 424 N ASP A 34 -7.544 1.593 2.722 1.00 0.00 N ATOM 425 CA ASP A 34 -6.833 0.379 3.106 1.00 0.00 C ATOM 426 C ASP A 34 -5.324 0.579 3.006 1.00 0.00 C ATOM 427 O ASP A 34 -4.853 1.620 2.547 1.00 0.00 O ATOM 428 CB ASP A 34 -7.265 -0.792 2.222 1.00 0.00 C ATOM 429 CG ASP A 34 -8.449 -1.545 2.796 1.00 0.00 C ATOM 430 OD1 ASP A 34 -9.055 -1.046 3.767 1.00 0.00 O ATOM 431 OD2 ASP A 34 -8.769 -2.633 2.273 1.00 0.00 O ATOM 0 H ASP A 34 -7.827 1.624 1.743 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.084 0.153 4.142 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.521 -0.419 1.230 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.427 -1.478 2.098 1.00 0.00 H new ATOM 436 N THR A 35 -4.569 -0.426 3.441 1.00 0.00 N ATOM 437 CA THR A 35 -3.114 -0.360 3.403 1.00 0.00 C ATOM 438 C THR A 35 -2.514 -1.698 2.985 1.00 0.00 C ATOM 439 O THR A 35 -3.052 -2.758 3.305 1.00 0.00 O ATOM 440 CB THR A 35 -2.534 0.045 4.771 1.00 0.00 C ATOM 441 OG1 THR A 35 -3.305 -0.544 5.824 1.00 0.00 O ATOM 442 CG2 THR A 35 -2.524 1.558 4.928 1.00 0.00 C ATOM 0 H THR A 35 -4.942 -1.295 3.824 1.00 0.00 H new ATOM 0 HA THR A 35 -2.851 0.399 2.666 1.00 0.00 H new ATOM 0 HB THR A 35 -1.507 -0.317 4.827 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.929 -0.283 6.690 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.110 1.820 5.902 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.912 2.001 4.142 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.543 1.938 4.852 1.00 0.00 H new ATOM 450 N LEU A 36 -1.396 -1.642 2.269 1.00 0.00 N ATOM 451 CA LEU A 36 -0.722 -2.850 1.808 1.00 0.00 C ATOM 452 C LEU A 36 0.749 -2.840 2.211 1.00 0.00 C ATOM 453 O LEU A 36 1.253 -1.849 2.741 1.00 0.00 O ATOM 454 CB LEU A 36 -0.845 -2.978 0.289 1.00 0.00 C ATOM 455 CG LEU A 36 -2.266 -2.931 -0.276 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.259 -2.375 -1.691 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.897 -4.315 -0.247 1.00 0.00 C ATOM 0 H LEU A 36 -0.938 -0.773 1.995 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.203 -3.707 2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.266 -2.177 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.386 -3.919 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.864 -2.268 0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.278 -2.349 -2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.848 -1.365 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.646 -3.011 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.907 -4.263 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.300 -5.000 -0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.937 -4.675 0.781 1.00 0.00 H new ATOM 469 N THR A 37 1.435 -3.950 1.955 1.00 0.00 N ATOM 470 CA THR A 37 2.849 -4.069 2.289 1.00 0.00 C ATOM 471 C THR A 37 3.613 -4.806 1.195 1.00 0.00 C ATOM 472 O THR A 37 3.163 -5.839 0.699 1.00 0.00 O ATOM 473 CB THR A 37 3.049 -4.808 3.626 1.00 0.00 C ATOM 474 OG1 THR A 37 2.088 -4.354 4.585 1.00 0.00 O ATOM 475 CG2 THR A 37 4.454 -4.582 4.163 1.00 0.00 C ATOM 0 H THR A 37 1.034 -4.779 1.517 1.00 0.00 H new ATOM 0 HA THR A 37 3.239 -3.055 2.380 1.00 0.00 H new ATOM 0 HB THR A 37 2.911 -5.875 3.451 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.221 -4.830 5.432 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.572 -5.113 5.107 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.183 -4.955 3.443 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.615 -3.516 4.324 1.00 0.00 H new ATOM 483 N PHE A 38 4.770 -4.269 0.824 1.00 0.00 N ATOM 484 CA PHE A 38 5.597 -4.877 -0.213 1.00 0.00 C ATOM 485 C PHE A 38 7.009 -5.138 0.302 1.00 0.00 C ATOM 486 O PHE A 38 7.403 -4.629 1.351 1.00 0.00 O ATOM 487 CB PHE A 38 5.651 -3.973 -1.446 1.00 0.00 C ATOM 488 CG PHE A 38 4.297 -3.640 -2.005 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.562 -2.584 -1.492 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.760 -4.384 -3.043 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.316 -2.275 -2.004 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.515 -4.079 -3.560 1.00 0.00 C ATOM 493 CZ PHE A 38 1.791 -3.024 -3.039 1.00 0.00 C ATOM 0 H PHE A 38 5.157 -3.415 1.225 1.00 0.00 H new ATOM 0 HA PHE A 38 5.148 -5.831 -0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.165 -3.048 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.244 -4.461 -2.219 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.967 -1.995 -0.682 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.320 -5.211 -3.453 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.753 -1.449 -1.595 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.108 -4.665 -4.371 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.817 -2.786 -3.440 1.00 0.00 H new ATOM 503 N GLU A 39 7.767 -5.936 -0.444 1.00 0.00 N ATOM 504 CA GLU A 39 9.135 -6.267 -0.062 1.00 0.00 C ATOM 505 C GLU A 39 9.940 -6.732 -1.272 1.00 0.00 C ATOM 506 O GLU A 39 9.390 -7.296 -2.218 1.00 0.00 O ATOM 507 CB GLU A 39 9.139 -7.353 1.015 1.00 0.00 C ATOM 508 CG GLU A 39 8.486 -6.921 2.318 1.00 0.00 C ATOM 509 CD GLU A 39 9.145 -5.697 2.922 1.00 0.00 C ATOM 510 OE1 GLU A 39 10.340 -5.467 2.640 1.00 0.00 O ATOM 511 OE2 GLU A 39 8.467 -4.969 3.676 1.00 0.00 O ATOM 0 H GLU A 39 7.457 -6.365 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 39 9.601 -5.367 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.621 -8.233 0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.168 -7.650 1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.432 -6.711 2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.530 -7.743 3.032 1.00 0.00 H new ATOM 518 N CYS A 40 11.246 -6.490 -1.234 1.00 0.00 N ATOM 519 CA CYS A 40 12.129 -6.882 -2.327 1.00 0.00 C ATOM 520 C CYS A 40 13.208 -7.842 -1.836 1.00 0.00 C ATOM 521 O CYS A 40 13.587 -7.843 -0.664 1.00 0.00 O ATOM 522 CB CYS A 40 12.776 -5.646 -2.955 1.00 0.00 C ATOM 523 SG CYS A 40 11.597 -4.521 -3.768 1.00 0.00 S ATOM 0 H CYS A 40 11.717 -6.024 -0.458 1.00 0.00 H new ATOM 0 HA CYS A 40 11.530 -7.392 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.311 -5.096 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.517 -5.969 -3.686 1.00 0.00 H new ATOM 528 N PRO A 41 13.717 -8.678 -2.752 1.00 0.00 N ATOM 529 CA PRO A 41 14.761 -9.658 -2.437 1.00 0.00 C ATOM 530 C PRO A 41 16.106 -9.000 -2.148 1.00 0.00 C ATOM 531 O PRO A 41 16.472 -8.010 -2.782 1.00 0.00 O ATOM 532 CB PRO A 41 14.844 -10.509 -3.706 1.00 0.00 C ATOM 533 CG PRO A 41 14.356 -9.616 -4.794 1.00 0.00 C ATOM 534 CD PRO A 41 13.313 -8.732 -4.167 1.00 0.00 C ATOM 0 HA PRO A 41 14.525 -10.229 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.865 -10.841 -3.894 1.00 0.00 H new ATOM 0 HB3 PRO A 41 14.228 -11.405 -3.623 1.00 0.00 H new ATOM 0 HG2 PRO A 41 15.172 -9.024 -5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.934 -10.196 -5.615 1.00 0.00 H new ATOM 0 HD2 PRO A 41 13.302 -7.741 -4.620 1.00 0.00 H new ATOM 0 HD3 PRO A 41 12.312 -9.147 -4.283 1.00 0.00 H new ATOM 542 N ALA A 42 16.838 -9.556 -1.188 1.00 0.00 N ATOM 543 CA ALA A 42 18.143 -9.024 -0.818 1.00 0.00 C ATOM 544 C ALA A 42 18.906 -8.536 -2.045 1.00 0.00 C ATOM 545 O ALA A 42 19.584 -7.511 -1.999 1.00 0.00 O ATOM 546 CB ALA A 42 18.952 -10.078 -0.076 1.00 0.00 C ATOM 0 H ALA A 42 16.549 -10.375 -0.653 1.00 0.00 H new ATOM 0 HA ALA A 42 17.985 -8.171 -0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.925 -9.667 0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.420 -10.375 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 42 19.092 -10.948 -0.718 1.00 0.00 H new ATOM 552 N ALA A 43 18.790 -9.279 -3.141 1.00 0.00 N ATOM 553 CA ALA A 43 19.467 -8.921 -4.381 1.00 0.00 C ATOM 554 C ALA A 43 19.123 -7.496 -4.803 1.00 0.00 C ATOM 555 O ALA A 43 20.003 -6.717 -5.169 1.00 0.00 O ATOM 556 CB ALA A 43 19.102 -9.903 -5.485 1.00 0.00 C ATOM 0 H ALA A 43 18.234 -10.132 -3.195 1.00 0.00 H new ATOM 0 HA ALA A 43 20.542 -8.971 -4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 43 19.615 -9.623 -6.405 1.00 0.00 H new ATOM 0 HB2 ALA A 43 19.405 -10.908 -5.192 1.00 0.00 H new ATOM 0 HB3 ALA A 43 18.025 -9.882 -5.649 1.00 0.00 H new ATOM 562 N PHE A 44 17.838 -7.163 -4.751 1.00 0.00 N ATOM 563 CA PHE A 44 17.378 -5.832 -5.129 1.00 0.00 C ATOM 564 C PHE A 44 16.948 -5.035 -3.901 1.00 0.00 C ATOM 565 O PHE A 44 16.899 -5.564 -2.792 1.00 0.00 O ATOM 566 CB PHE A 44 16.214 -5.933 -6.118 1.00 0.00 C ATOM 567 CG PHE A 44 16.392 -7.017 -7.143 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.581 -7.138 -7.844 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.369 -7.915 -7.405 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.746 -8.134 -8.788 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.529 -8.913 -8.348 1.00 0.00 C ATOM 572 CZ PHE A 44 16.719 -9.023 -9.039 1.00 0.00 C ATOM 0 H PHE A 44 17.097 -7.796 -4.451 1.00 0.00 H new ATOM 0 HA PHE A 44 18.208 -5.311 -5.606 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.292 -6.114 -5.565 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.097 -4.977 -6.628 1.00 0.00 H new ATOM 0 HD1 PHE A 44 18.388 -6.446 -7.651 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.436 -7.834 -6.866 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.677 -8.217 -9.329 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.724 -9.606 -8.544 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.847 -9.803 -9.775 1.00 0.00 H new ATOM 582 N GLU A 45 16.639 -3.759 -4.109 1.00 0.00 N ATOM 583 CA GLU A 45 16.215 -2.888 -3.019 1.00 0.00 C ATOM 584 C GLU A 45 14.916 -2.169 -3.371 1.00 0.00 C ATOM 585 O GLU A 45 14.662 -1.855 -4.534 1.00 0.00 O ATOM 586 CB GLU A 45 17.307 -1.865 -2.699 1.00 0.00 C ATOM 587 CG GLU A 45 17.231 -0.608 -3.549 1.00 0.00 C ATOM 588 CD GLU A 45 18.283 0.416 -3.170 1.00 0.00 C ATOM 589 OE1 GLU A 45 18.693 0.439 -1.991 1.00 0.00 O ATOM 590 OE2 GLU A 45 18.697 1.195 -4.055 1.00 0.00 O ATOM 0 H GLU A 45 16.674 -3.306 -5.022 1.00 0.00 H new ATOM 0 HA GLU A 45 16.040 -3.508 -2.140 1.00 0.00 H new ATOM 0 HB2 GLU A 45 17.236 -1.587 -1.647 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.282 -2.331 -2.841 1.00 0.00 H new ATOM 0 HG2 GLU A 45 17.351 -0.876 -4.599 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.242 -0.163 -3.445 1.00 0.00 H new ATOM 597 N LEU A 46 14.097 -1.911 -2.357 1.00 0.00 N ATOM 598 CA LEU A 46 12.823 -1.229 -2.558 1.00 0.00 C ATOM 599 C LEU A 46 13.037 0.168 -3.131 1.00 0.00 C ATOM 600 O LEU A 46 13.809 0.960 -2.590 1.00 0.00 O ATOM 601 CB LEU A 46 12.056 -1.139 -1.237 1.00 0.00 C ATOM 602 CG LEU A 46 10.556 -0.866 -1.349 1.00 0.00 C ATOM 603 CD1 LEU A 46 9.827 -2.098 -1.863 1.00 0.00 C ATOM 604 CD2 LEU A 46 9.991 -0.432 -0.004 1.00 0.00 C ATOM 0 H LEU A 46 14.292 -2.164 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 46 12.238 -1.808 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.195 -2.074 -0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.504 -0.350 -0.633 1.00 0.00 H new ATOM 0 HG LEU A 46 10.405 -0.056 -2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.760 -1.885 -1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.212 -2.365 -2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.985 -2.928 -1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 46 8.922 -0.242 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.153 -1.221 0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.493 0.478 0.325 1.00 0.00 H new ATOM 616 N VAL A 47 12.348 0.464 -4.228 1.00 0.00 N ATOM 617 CA VAL A 47 12.460 1.767 -4.873 1.00 0.00 C ATOM 618 C VAL A 47 11.133 2.516 -4.835 1.00 0.00 C ATOM 619 O VAL A 47 10.612 2.929 -5.870 1.00 0.00 O ATOM 620 CB VAL A 47 12.919 1.631 -6.337 1.00 0.00 C ATOM 621 CG1 VAL A 47 13.246 2.996 -6.923 1.00 0.00 C ATOM 622 CG2 VAL A 47 14.117 0.698 -6.435 1.00 0.00 C ATOM 0 H VAL A 47 11.706 -0.181 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 47 13.208 2.332 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 47 12.103 1.200 -6.917 1.00 0.00 H new ATOM 0 HG11 VAL A 47 13.568 2.880 -7.958 1.00 0.00 H new ATOM 0 HG12 VAL A 47 12.359 3.629 -6.888 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.045 3.459 -6.344 1.00 0.00 H new ATOM 0 HG21 VAL A 47 14.428 0.613 -7.476 1.00 0.00 H new ATOM 0 HG22 VAL A 47 14.939 1.098 -5.842 1.00 0.00 H new ATOM 0 HG23 VAL A 47 13.843 -0.287 -6.057 1.00 0.00 H new ATOM 632 N GLY A 48 10.590 2.686 -3.633 1.00 0.00 N ATOM 633 CA GLY A 48 9.327 3.385 -3.483 1.00 0.00 C ATOM 634 C GLY A 48 8.801 3.333 -2.062 1.00 0.00 C ATOM 635 O GLY A 48 9.562 3.114 -1.120 1.00 0.00 O ATOM 0 H GLY A 48 11.002 2.352 -2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.453 4.425 -3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.590 2.947 -4.156 1.00 0.00 H new ATOM 639 N GLU A 49 7.497 3.537 -1.907 1.00 0.00 N ATOM 640 CA GLU A 49 6.872 3.514 -0.590 1.00 0.00 C ATOM 641 C GLU A 49 6.563 2.083 -0.159 1.00 0.00 C ATOM 642 O GLU A 49 5.929 1.326 -0.893 1.00 0.00 O ATOM 643 CB GLU A 49 5.587 4.345 -0.596 1.00 0.00 C ATOM 644 CG GLU A 49 5.621 5.511 -1.570 1.00 0.00 C ATOM 645 CD GLU A 49 4.781 6.685 -1.105 1.00 0.00 C ATOM 646 OE1 GLU A 49 3.619 6.462 -0.706 1.00 0.00 O ATOM 647 OE2 GLU A 49 5.287 7.826 -1.140 1.00 0.00 O ATOM 0 H GLU A 49 6.853 3.720 -2.677 1.00 0.00 H new ATOM 0 HA GLU A 49 7.573 3.947 0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.747 3.698 -0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.407 4.727 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.652 5.838 -1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.263 5.176 -2.544 1.00 0.00 H new ATOM 654 N ARG A 50 7.016 1.721 1.037 1.00 0.00 N ATOM 655 CA ARG A 50 6.789 0.381 1.566 1.00 0.00 C ATOM 656 C ARG A 50 5.301 0.044 1.575 1.00 0.00 C ATOM 657 O ARG A 50 4.900 -1.054 1.191 1.00 0.00 O ATOM 658 CB ARG A 50 7.359 0.265 2.981 1.00 0.00 C ATOM 659 CG ARG A 50 6.423 0.789 4.058 1.00 0.00 C ATOM 660 CD ARG A 50 7.023 0.623 5.446 1.00 0.00 C ATOM 661 NE ARG A 50 6.087 1.013 6.497 1.00 0.00 N ATOM 662 CZ ARG A 50 5.929 2.265 6.912 1.00 0.00 C ATOM 663 NH1 ARG A 50 6.640 3.243 6.368 1.00 0.00 N ATOM 664 NH2 ARG A 50 5.057 2.541 7.874 1.00 0.00 N ATOM 0 H ARG A 50 7.542 2.336 1.658 1.00 0.00 H new ATOM 0 HA ARG A 50 7.300 -0.330 0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.588 -0.781 3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.300 0.813 3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.210 1.842 3.876 1.00 0.00 H new ATOM 0 HG3 ARG A 50 5.472 0.258 4.005 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.319 -0.416 5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.928 1.226 5.524 1.00 0.00 H new ATOM 0 HE ARG A 50 5.524 0.285 6.936 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.311 3.035 5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.516 4.203 6.689 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.508 1.792 8.295 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.936 3.503 8.192 1.00 0.00 H new ATOM 678 N VAL A 51 4.487 0.998 2.018 1.00 0.00 N ATOM 679 CA VAL A 51 3.043 0.803 2.077 1.00 0.00 C ATOM 680 C VAL A 51 2.301 2.050 1.610 1.00 0.00 C ATOM 681 O VAL A 51 2.718 3.174 1.889 1.00 0.00 O ATOM 682 CB VAL A 51 2.583 0.449 3.504 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.329 1.289 4.529 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.080 0.638 3.640 1.00 0.00 C ATOM 0 H VAL A 51 4.803 1.913 2.341 1.00 0.00 H new ATOM 0 HA VAL A 51 2.808 -0.027 1.411 1.00 0.00 H new ATOM 0 HB VAL A 51 2.813 -0.600 3.692 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.991 1.025 5.531 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.399 1.099 4.445 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.132 2.345 4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.772 0.384 4.654 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.824 1.677 3.433 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.566 -0.011 2.931 1.00 0.00 H new ATOM 694 N ILE A 52 1.198 1.843 0.898 1.00 0.00 N ATOM 695 CA ILE A 52 0.397 2.951 0.393 1.00 0.00 C ATOM 696 C ILE A 52 -1.041 2.862 0.894 1.00 0.00 C ATOM 697 O ILE A 52 -1.442 1.863 1.491 1.00 0.00 O ATOM 698 CB ILE A 52 0.390 2.985 -1.147 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.041 1.605 -1.708 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.740 3.451 -1.672 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.163 1.596 -3.207 1.00 0.00 C ATOM 0 H ILE A 52 0.839 0.919 0.658 1.00 0.00 H new ATOM 0 HA ILE A 52 0.854 3.867 0.767 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.370 3.693 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.838 0.906 -1.454 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.866 1.244 -1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.720 3.470 -2.762 1.00 0.00 H new ATOM 0 HG22 ILE A 52 1.951 4.452 -1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.518 2.765 -1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.407 0.586 -3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.980 2.269 -3.467 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.751 1.927 -3.701 1.00 0.00 H new ATOM 713 N THR A 53 -1.814 3.915 0.647 1.00 0.00 N ATOM 714 CA THR A 53 -3.207 3.957 1.072 1.00 0.00 C ATOM 715 C THR A 53 -4.093 4.569 -0.007 1.00 0.00 C ATOM 716 O THR A 53 -3.816 5.659 -0.508 1.00 0.00 O ATOM 717 CB THR A 53 -3.373 4.763 2.374 1.00 0.00 C ATOM 718 OG1 THR A 53 -2.557 4.199 3.407 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.827 4.776 2.821 1.00 0.00 C ATOM 0 H THR A 53 -1.498 4.750 0.154 1.00 0.00 H new ATOM 0 HA THR A 53 -3.514 2.926 1.249 1.00 0.00 H new ATOM 0 HB THR A 53 -3.059 5.789 2.182 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.667 4.718 4.231 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.919 5.351 3.742 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.442 5.232 2.045 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.163 3.754 2.996 1.00 0.00 H new ATOM 727 N CYS A 54 -5.161 3.861 -0.360 1.00 0.00 N ATOM 728 CA CYS A 54 -6.090 4.335 -1.380 1.00 0.00 C ATOM 729 C CYS A 54 -6.866 5.552 -0.886 1.00 0.00 C ATOM 730 O CYS A 54 -7.658 5.456 0.051 1.00 0.00 O ATOM 731 CB CYS A 54 -7.062 3.220 -1.771 1.00 0.00 C ATOM 732 SG CYS A 54 -8.696 3.815 -2.313 1.00 0.00 S ATOM 0 H CYS A 54 -5.405 2.957 0.045 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.511 4.627 -2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.618 2.630 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.194 2.553 -0.919 1.00 0.00 H new ATOM 737 N GLN A 55 -6.632 6.694 -1.524 1.00 0.00 N ATOM 738 CA GLN A 55 -7.309 7.930 -1.149 1.00 0.00 C ATOM 739 C GLN A 55 -8.755 7.927 -1.633 1.00 0.00 C ATOM 740 O GLN A 55 -9.231 6.937 -2.189 1.00 0.00 O ATOM 741 CB GLN A 55 -6.568 9.138 -1.726 1.00 0.00 C ATOM 742 CG GLN A 55 -5.064 9.088 -1.512 1.00 0.00 C ATOM 743 CD GLN A 55 -4.360 10.328 -2.026 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.329 11.361 -1.357 1.00 0.00 O ATOM 745 NE2 GLN A 55 -3.788 10.232 -3.221 1.00 0.00 N ATOM 0 H GLN A 55 -5.980 6.789 -2.302 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.309 7.999 -0.061 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.773 9.203 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.961 10.047 -1.270 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.856 8.971 -0.448 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -4.658 8.210 -2.014 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.838 9.356 -3.741 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.299 11.034 -3.618 1.00 0.00 H new ATOM 754 N GLN A 56 -9.448 9.041 -1.419 1.00 0.00 N ATOM 755 CA GLN A 56 -10.841 9.165 -1.833 1.00 0.00 C ATOM 756 C GLN A 56 -10.940 9.492 -3.319 1.00 0.00 C ATOM 757 O GLN A 56 -11.975 9.270 -3.946 1.00 0.00 O ATOM 758 CB GLN A 56 -11.545 10.247 -1.012 1.00 0.00 C ATOM 759 CG GLN A 56 -12.743 10.862 -1.716 1.00 0.00 C ATOM 760 CD GLN A 56 -13.627 11.658 -0.776 1.00 0.00 C ATOM 761 OE1 GLN A 56 -13.198 12.657 -0.199 1.00 0.00 O ATOM 762 NE2 GLN A 56 -14.870 11.219 -0.618 1.00 0.00 N ATOM 0 H GLN A 56 -9.068 9.870 -0.962 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.333 8.208 -1.657 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.872 9.818 -0.065 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -10.830 11.035 -0.775 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.394 11.512 -2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.332 10.071 -2.180 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -15.184 10.386 -1.116 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -15.511 11.715 0.002 1.00 0.00 H new ATOM 771 N ASN A 57 -9.856 10.023 -3.876 1.00 0.00 N ATOM 772 CA ASN A 57 -9.821 10.382 -5.289 1.00 0.00 C ATOM 773 C ASN A 57 -9.501 9.165 -6.152 1.00 0.00 C ATOM 774 O ASN A 57 -8.773 9.266 -7.139 1.00 0.00 O ATOM 775 CB ASN A 57 -8.785 11.481 -5.532 1.00 0.00 C ATOM 776 CG ASN A 57 -8.669 12.436 -4.360 1.00 0.00 C ATOM 777 OD1 ASN A 57 -7.752 12.328 -3.545 1.00 0.00 O ATOM 778 ND2 ASN A 57 -9.601 13.377 -4.270 1.00 0.00 N ATOM 0 H ASN A 57 -8.991 10.214 -3.371 1.00 0.00 H new ATOM 0 HA ASN A 57 -10.807 10.754 -5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.814 11.025 -5.723 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.056 12.040 -6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.576 14.048 -3.502 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -10.343 13.429 -4.968 1.00 0.00 H new ATOM 785 N ASN A 58 -10.051 8.017 -5.773 1.00 0.00 N ATOM 786 CA ASN A 58 -9.824 6.780 -6.512 1.00 0.00 C ATOM 787 C ASN A 58 -8.399 6.723 -7.054 1.00 0.00 C ATOM 788 O ASN A 58 -8.166 6.250 -8.165 1.00 0.00 O ATOM 789 CB ASN A 58 -10.825 6.659 -7.664 1.00 0.00 C ATOM 790 CG ASN A 58 -12.159 7.303 -7.341 1.00 0.00 C ATOM 791 OD1 ASN A 58 -12.884 6.846 -6.457 1.00 0.00 O ATOM 792 ND2 ASN A 58 -12.489 8.370 -8.058 1.00 0.00 N ATOM 0 H ASN A 58 -10.657 7.917 -4.959 1.00 0.00 H new ATOM 0 HA ASN A 58 -9.966 5.945 -5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.406 7.125 -8.556 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -10.980 5.606 -7.898 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.375 8.846 -7.886 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -11.857 8.714 -8.781 1.00 0.00 H new ATOM 799 N GLN A 59 -7.450 7.209 -6.260 1.00 0.00 N ATOM 800 CA GLN A 59 -6.048 7.214 -6.660 1.00 0.00 C ATOM 801 C GLN A 59 -5.145 6.867 -5.481 1.00 0.00 C ATOM 802 O GLN A 59 -5.337 7.364 -4.372 1.00 0.00 O ATOM 803 CB GLN A 59 -5.663 8.581 -7.228 1.00 0.00 C ATOM 804 CG GLN A 59 -6.043 8.762 -8.689 1.00 0.00 C ATOM 805 CD GLN A 59 -5.178 7.940 -9.623 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.684 7.166 -10.437 1.00 0.00 O ATOM 807 NE2 GLN A 59 -3.865 8.103 -9.512 1.00 0.00 N ATOM 0 H GLN A 59 -7.627 7.604 -5.336 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.913 6.457 -7.432 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.145 9.360 -6.637 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -4.587 8.720 -7.121 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.087 8.482 -8.826 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -5.958 9.816 -8.955 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.488 8.755 -8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.233 7.576 -10.115 1.00 0.00 H new ATOM 816 N TRP A 60 -4.160 6.011 -5.730 1.00 0.00 N ATOM 817 CA TRP A 60 -3.226 5.598 -4.688 1.00 0.00 C ATOM 818 C TRP A 60 -2.343 6.762 -4.254 1.00 0.00 C ATOM 819 O TRP A 60 -1.934 7.582 -5.076 1.00 0.00 O ATOM 820 CB TRP A 60 -2.358 4.440 -5.183 1.00 0.00 C ATOM 821 CG TRP A 60 -2.995 3.096 -4.993 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.524 2.295 -5.964 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.170 2.399 -3.755 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.018 1.142 -5.404 1.00 0.00 N ATOM 825 CE2 TRP A 60 -3.812 1.180 -4.051 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.845 2.684 -2.426 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.135 0.251 -3.065 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.167 1.761 -1.449 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.806 0.556 -1.773 1.00 0.00 C ATOM 0 H TRP A 60 -3.987 5.590 -6.643 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.806 5.267 -3.826 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.141 4.585 -6.241 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.404 4.460 -4.656 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.550 2.533 -7.017 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.466 0.381 -5.914 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.351 3.609 -2.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.628 -0.678 -3.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.922 1.972 -0.418 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.043 -0.145 -0.987 1.00 0.00 H new ATOM 840 N SER A 61 -2.053 6.829 -2.959 1.00 0.00 N ATOM 841 CA SER A 61 -1.221 7.896 -2.416 1.00 0.00 C ATOM 842 C SER A 61 0.144 7.921 -3.098 1.00 0.00 C ATOM 843 O SER A 61 0.819 8.950 -3.124 1.00 0.00 O ATOM 844 CB SER A 61 -1.046 7.718 -0.907 1.00 0.00 C ATOM 845 OG SER A 61 -2.145 8.265 -0.198 1.00 0.00 O ATOM 0 H SER A 61 -2.382 6.157 -2.266 1.00 0.00 H new ATOM 0 HA SER A 61 -1.721 8.845 -2.607 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.948 6.658 -0.672 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.124 8.202 -0.585 1.00 0.00 H new ATOM 0 HG SER A 61 -2.865 7.602 -0.148 1.00 0.00 H new ATOM 851 N GLY A 62 0.544 6.779 -3.650 1.00 0.00 N ATOM 852 CA GLY A 62 1.826 6.691 -4.324 1.00 0.00 C ATOM 853 C GLY A 62 1.918 5.484 -5.238 1.00 0.00 C ATOM 854 O GLY A 62 1.133 4.545 -5.117 1.00 0.00 O ATOM 0 H GLY A 62 0.003 5.914 -3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.990 7.598 -4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.622 6.642 -3.580 1.00 0.00 H new ATOM 858 N ASN A 63 2.879 5.511 -6.155 1.00 0.00 N ATOM 859 CA ASN A 63 3.069 4.412 -7.095 1.00 0.00 C ATOM 860 C ASN A 63 3.552 3.157 -6.373 1.00 0.00 C ATOM 861 O ASN A 63 4.150 3.236 -5.299 1.00 0.00 O ATOM 862 CB ASN A 63 4.073 4.808 -8.179 1.00 0.00 C ATOM 863 CG ASN A 63 5.452 5.089 -7.615 1.00 0.00 C ATOM 864 OD1 ASN A 63 5.754 4.733 -6.476 1.00 0.00 O ATOM 865 ND2 ASN A 63 6.298 5.731 -8.413 1.00 0.00 N ATOM 0 H ASN A 63 3.538 6.281 -6.268 1.00 0.00 H new ATOM 0 HA ASN A 63 2.108 4.195 -7.561 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.141 4.008 -8.917 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.710 5.693 -8.701 1.00 0.00 H new ATOM 0 HD21 ASN A 63 7.240 5.948 -8.089 1.00 0.00 H new ATOM 0 HD22 ASN A 63 6.005 6.007 -9.350 1.00 0.00 H new ATOM 872 N LYS A 64 3.290 2.000 -6.971 1.00 0.00 N ATOM 873 CA LYS A 64 3.698 0.727 -6.388 1.00 0.00 C ATOM 874 C LYS A 64 5.218 0.641 -6.279 1.00 0.00 C ATOM 875 O LYS A 64 5.954 1.128 -7.138 1.00 0.00 O ATOM 876 CB LYS A 64 3.170 -0.436 -7.230 1.00 0.00 C ATOM 877 CG LYS A 64 3.583 -0.366 -8.691 1.00 0.00 C ATOM 878 CD LYS A 64 3.153 -1.609 -9.452 1.00 0.00 C ATOM 879 CE LYS A 64 3.813 -1.681 -10.820 1.00 0.00 C ATOM 880 NZ LYS A 64 5.293 -1.807 -10.716 1.00 0.00 N ATOM 0 H LYS A 64 2.797 1.917 -7.860 1.00 0.00 H new ATOM 0 HA LYS A 64 3.275 0.663 -5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.528 -1.374 -6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.082 -0.453 -7.169 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.140 0.516 -9.153 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.665 -0.253 -8.759 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.411 -2.497 -8.875 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.069 -1.608 -9.569 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.414 -2.532 -11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.564 -0.786 -11.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.739 -0.918 -11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.556 -2.006 -9.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.619 -2.584 -11.325 1.00 0.00 H new ATOM 894 N PRO A 65 5.700 0.007 -5.200 1.00 0.00 N ATOM 895 CA PRO A 65 7.135 -0.159 -4.955 1.00 0.00 C ATOM 896 C PRO A 65 7.782 -1.130 -5.937 1.00 0.00 C ATOM 897 O PRO A 65 7.323 -2.261 -6.099 1.00 0.00 O ATOM 898 CB PRO A 65 7.190 -0.721 -3.532 1.00 0.00 C ATOM 899 CG PRO A 65 5.875 -1.396 -3.341 1.00 0.00 C ATOM 900 CD PRO A 65 4.880 -0.598 -4.136 1.00 0.00 C ATOM 0 HA PRO A 65 7.680 0.776 -5.079 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.016 -1.423 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.339 0.072 -2.799 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.913 -2.429 -3.687 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.600 -1.423 -2.287 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.093 -1.231 -4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.392 0.161 -3.524 1.00 0.00 H new ATOM 908 N SER A 66 8.851 -0.682 -6.588 1.00 0.00 N ATOM 909 CA SER A 66 9.559 -1.512 -7.556 1.00 0.00 C ATOM 910 C SER A 66 10.987 -1.785 -7.096 1.00 0.00 C ATOM 911 O SER A 66 11.593 -0.971 -6.397 1.00 0.00 O ATOM 912 CB SER A 66 9.574 -0.832 -8.927 1.00 0.00 C ATOM 913 OG SER A 66 9.798 -1.775 -9.961 1.00 0.00 O ATOM 0 H SER A 66 9.246 0.250 -6.463 1.00 0.00 H new ATOM 0 HA SER A 66 9.033 -2.464 -7.635 1.00 0.00 H new ATOM 0 HB2 SER A 66 8.625 -0.323 -9.094 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.353 -0.070 -8.950 1.00 0.00 H new ATOM 0 HG SER A 66 9.801 -1.316 -10.827 1.00 0.00 H new ATOM 919 N CYS A 67 11.520 -2.936 -7.492 1.00 0.00 N ATOM 920 CA CYS A 67 12.877 -3.319 -7.121 1.00 0.00 C ATOM 921 C CYS A 67 13.810 -3.254 -8.327 1.00 0.00 C ATOM 922 O CYS A 67 13.461 -3.703 -9.419 1.00 0.00 O ATOM 923 CB CYS A 67 12.887 -4.730 -6.530 1.00 0.00 C ATOM 924 SG CYS A 67 11.358 -5.177 -5.646 1.00 0.00 S ATOM 0 H CYS A 67 11.032 -3.620 -8.070 1.00 0.00 H new ATOM 0 HA CYS A 67 13.234 -2.615 -6.370 1.00 0.00 H new ATOM 0 HB2 CYS A 67 13.052 -5.448 -7.334 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.730 -4.819 -5.844 1.00 0.00 H new ATOM 929 N SER A 68 14.996 -2.692 -8.120 1.00 0.00 N ATOM 930 CA SER A 68 15.978 -2.564 -9.191 1.00 0.00 C ATOM 931 C SER A 68 17.268 -3.298 -8.835 1.00 0.00 C ATOM 932 O SER A 68 17.564 -4.359 -9.382 1.00 0.00 O ATOM 933 CB SER A 68 16.276 -1.089 -9.465 1.00 0.00 C ATOM 934 OG SER A 68 16.608 -0.405 -8.270 1.00 0.00 O ATOM 0 H SER A 68 15.301 -2.318 -7.221 1.00 0.00 H new ATOM 0 HA SER A 68 15.559 -3.015 -10.090 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.099 -1.007 -10.175 1.00 0.00 H new ATOM 0 HB3 SER A 68 15.408 -0.619 -9.927 1.00 0.00 H new ATOM 0 HG SER A 68 16.796 0.535 -8.473 1.00 0.00 H new ATOM 940 N GLY A 69 18.034 -2.722 -7.913 1.00 0.00 N ATOM 941 CA GLY A 69 19.283 -3.333 -7.498 1.00 0.00 C ATOM 942 C GLY A 69 20.446 -2.932 -8.384 1.00 0.00 C ATOM 943 O GLY A 69 20.411 -1.907 -9.065 1.00 0.00 O ATOM 0 H GLY A 69 17.811 -1.843 -7.446 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.499 -3.048 -6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.176 -4.418 -7.513 1.00 0.00 H new ATOM 947 N PRO A 70 21.508 -3.751 -8.380 1.00 0.00 N ATOM 948 CA PRO A 70 22.708 -3.496 -9.182 1.00 0.00 C ATOM 949 C PRO A 70 22.455 -3.672 -10.676 1.00 0.00 C ATOM 950 O PRO A 70 22.109 -4.761 -11.132 1.00 0.00 O ATOM 951 CB PRO A 70 23.701 -4.547 -8.681 1.00 0.00 C ATOM 952 CG PRO A 70 22.850 -5.649 -8.151 1.00 0.00 C ATOM 953 CD PRO A 70 21.620 -4.990 -7.591 1.00 0.00 C ATOM 0 HA PRO A 70 23.061 -2.471 -9.072 1.00 0.00 H new ATOM 0 HB2 PRO A 70 24.347 -4.897 -9.486 1.00 0.00 H new ATOM 0 HB3 PRO A 70 24.351 -4.140 -7.906 1.00 0.00 H new ATOM 0 HG2 PRO A 70 22.590 -6.355 -8.940 1.00 0.00 H new ATOM 0 HG3 PRO A 70 23.376 -6.212 -7.380 1.00 0.00 H new ATOM 0 HD2 PRO A 70 20.738 -5.621 -7.706 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.726 -4.781 -6.527 1.00 0.00 H new ATOM 961 N SER A 71 22.629 -2.593 -11.432 1.00 0.00 N ATOM 962 CA SER A 71 22.416 -2.628 -12.874 1.00 0.00 C ATOM 963 C SER A 71 23.151 -1.480 -13.560 1.00 0.00 C ATOM 964 O SER A 71 23.232 -0.373 -13.027 1.00 0.00 O ATOM 965 CB SER A 71 20.922 -2.553 -13.192 1.00 0.00 C ATOM 966 OG SER A 71 20.257 -1.661 -12.314 1.00 0.00 O ATOM 0 H SER A 71 22.917 -1.684 -11.070 1.00 0.00 H new ATOM 0 HA SER A 71 22.814 -3.569 -13.252 1.00 0.00 H new ATOM 0 HB2 SER A 71 20.782 -2.226 -14.222 1.00 0.00 H new ATOM 0 HB3 SER A 71 20.479 -3.546 -13.110 1.00 0.00 H new ATOM 0 HG SER A 71 19.304 -1.630 -12.539 1.00 0.00 H new ATOM 972 N SER A 72 23.687 -1.753 -14.746 1.00 0.00 N ATOM 973 CA SER A 72 24.419 -0.746 -15.504 1.00 0.00 C ATOM 974 C SER A 72 23.476 0.054 -16.397 1.00 0.00 C ATOM 975 O SER A 72 23.013 -0.435 -17.426 1.00 0.00 O ATOM 976 CB SER A 72 25.506 -1.407 -16.354 1.00 0.00 C ATOM 977 OG SER A 72 26.250 -0.439 -17.073 1.00 0.00 O ATOM 0 H SER A 72 23.628 -2.663 -15.202 1.00 0.00 H new ATOM 0 HA SER A 72 24.887 -0.063 -14.795 1.00 0.00 H new ATOM 0 HB2 SER A 72 26.175 -1.981 -15.713 1.00 0.00 H new ATOM 0 HB3 SER A 72 25.050 -2.111 -17.050 1.00 0.00 H new ATOM 0 HG SER A 72 26.939 -0.887 -17.607 1.00 0.00 H new ATOM 983 N GLY A 73 23.195 1.290 -15.994 1.00 0.00 N ATOM 984 CA GLY A 73 22.308 2.139 -16.767 1.00 0.00 C ATOM 985 C GLY A 73 20.983 2.379 -16.072 1.00 0.00 C ATOM 986 O GLY A 73 19.920 2.183 -16.662 1.00 0.00 O ATOM 0 H GLY A 73 23.566 1.718 -15.146 1.00 0.00 H new ATOM 0 HA2 GLY A 73 22.796 3.096 -16.952 1.00 0.00 H new ATOM 0 HA3 GLY A 73 22.127 1.680 -17.739 1.00 0.00 H new TER 990 GLY A 73