USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.632 F(o=-0.057,f=0.63) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 73:sc= 0.0184 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc=-0.00929 X(o=-0.0093,f=-0.0093) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -174:sc= 0 (180deg=-0.0748) USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.04 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 35 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.8!) USER MOD Single : A 37 ASN : amide:sc= -0.0611 X(o=-0.061,f=0) USER MOD Single : A 39 THR OG1 : rot -160:sc= -0.773 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 145:sc= -0.18 (180deg=-2.34!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA LEU A 1 2.094 0.000 -1.242 1.00 75.31 C ATOM 3 C LEU A 1 3.359 0.840 -1.103 1.00 14.34 C ATOM 4 O LEU A 1 3.401 1.994 -1.530 1.00 40.12 O ATOM 5 CB LEU A 1 1.237 0.533 -2.392 1.00 1.42 C ATOM 6 CG LEU A 1 0.464 -0.513 -3.195 1.00 21.32 C ATOM 7 CD1 LEU A 1 -0.642 0.145 -4.005 1.00 0.13 C ATOM 8 CD2 LEU A 1 1.405 -1.289 -4.105 1.00 50.24 C ATOM 0 H1 LEU A 1 0.472 -0.578 -0.120 1.00 4.00 H new ATOM 0 H2 LEU A 1 1.909 -0.396 0.766 1.00 4.00 H new ATOM 0 H3 LEU A 1 1.056 0.975 0.240 1.00 4.00 H new ATOM 0 HA LEU A 1 2.386 -1.027 -1.460 1.00 75.31 H new ATOM 0 HB2 LEU A 1 0.523 1.249 -1.985 1.00 1.42 H new ATOM 0 HB3 LEU A 1 1.884 1.082 -3.076 1.00 1.42 H new ATOM 0 HG LEU A 1 0.006 -1.213 -2.497 1.00 21.32 H new ATOM 0 HD11 LEU A 1 -1.181 -0.616 -4.570 1.00 0.13 H new ATOM 0 HD12 LEU A 1 -1.332 0.654 -3.332 1.00 0.13 H new ATOM 0 HD13 LEU A 1 -0.207 0.869 -4.694 1.00 0.13 H new ATOM 0 HD21 LEU A 1 0.838 -2.029 -4.669 1.00 50.24 H new ATOM 0 HD22 LEU A 1 1.892 -0.601 -4.796 1.00 50.24 H new ATOM 0 HD23 LEU A 1 2.160 -1.793 -3.502 1.00 50.24 H new ATOM 20 N LYS A 2 4.389 0.254 -0.503 1.00 62.10 N ATOM 21 CA LYS A 2 5.658 0.946 -0.310 1.00 12.23 C ATOM 22 C LYS A 2 6.587 0.721 -1.498 1.00 41.21 C ATOM 23 O LYS A 2 7.175 -0.350 -1.643 1.00 51.01 O ATOM 24 CB LYS A 2 6.333 0.467 0.977 1.00 20.23 C ATOM 25 CG LYS A 2 6.400 1.529 2.061 1.00 31.21 C ATOM 26 CD LYS A 2 7.783 1.602 2.686 1.00 62.23 C ATOM 27 CE LYS A 2 8.150 3.029 3.063 1.00 72.12 C ATOM 28 NZ LYS A 2 7.312 3.539 4.183 1.00 55.53 N ATOM 0 H LYS A 2 4.370 -0.700 -0.142 1.00 62.10 H new ATOM 0 HA LYS A 2 5.452 2.013 -0.230 1.00 12.23 H new ATOM 0 HB2 LYS A 2 5.792 -0.398 1.361 1.00 20.23 H new ATOM 0 HB3 LYS A 2 7.344 0.133 0.744 1.00 20.23 H new ATOM 0 HG2 LYS A 2 6.139 2.499 1.638 1.00 31.21 H new ATOM 0 HG3 LYS A 2 5.662 1.309 2.833 1.00 31.21 H new ATOM 0 HD2 LYS A 2 7.816 0.970 3.574 1.00 62.23 H new ATOM 0 HD3 LYS A 2 8.521 1.208 1.987 1.00 62.23 H new ATOM 0 HE2 LYS A 2 9.201 3.071 3.348 1.00 72.12 H new ATOM 0 HE3 LYS A 2 8.029 3.677 2.195 1.00 72.12 H new ATOM 0 HZ1 LYS A 2 7.593 4.514 4.410 1.00 55.53 H new ATOM 0 HZ2 LYS A 2 6.311 3.523 3.902 1.00 55.53 H new ATOM 0 HZ3 LYS A 2 7.447 2.936 5.020 1.00 55.53 H new ATOM 42 N GLU A 3 6.715 1.739 -2.344 1.00 64.53 N ATOM 43 CA GLU A 3 7.574 1.650 -3.519 1.00 43.23 C ATOM 44 C GLU A 3 8.678 2.703 -3.467 1.00 53.00 C ATOM 45 O GLU A 3 8.839 3.399 -2.465 1.00 61.15 O ATOM 46 CB GLU A 3 6.749 1.824 -4.796 1.00 70.50 C ATOM 47 CG GLU A 3 7.097 0.824 -5.886 1.00 71.21 C ATOM 48 CD GLU A 3 5.909 0.481 -6.764 1.00 11.00 C ATOM 49 OE1 GLU A 3 5.157 1.408 -7.132 1.00 31.22 O ATOM 50 OE2 GLU A 3 5.731 -0.713 -7.083 1.00 21.01 O ATOM 0 H GLU A 3 6.236 2.633 -2.238 1.00 64.53 H new ATOM 0 HA GLU A 3 8.036 0.663 -3.525 1.00 43.23 H new ATOM 0 HB2 GLU A 3 5.691 1.728 -4.551 1.00 70.50 H new ATOM 0 HB3 GLU A 3 6.897 2.833 -5.180 1.00 70.50 H new ATOM 0 HG2 GLU A 3 7.896 1.231 -6.505 1.00 71.21 H new ATOM 0 HG3 GLU A 3 7.481 -0.088 -5.428 1.00 71.21 H new ATOM 57 N ASN A 4 9.435 2.813 -4.554 1.00 30.42 N ATOM 58 CA ASN A 4 10.524 3.779 -4.632 1.00 42.22 C ATOM 59 C ASN A 4 10.067 5.059 -5.326 1.00 20.13 C ATOM 60 O ASN A 4 10.869 5.768 -5.934 1.00 11.01 O ATOM 61 CB ASN A 4 11.715 3.177 -5.381 1.00 50.41 C ATOM 62 CG ASN A 4 13.037 3.774 -4.939 1.00 24.42 C ATOM 63 OD1 ASN A 4 13.795 3.015 -4.155 1.00 1.33 O flip ATOM 64 ND2 ASN A 4 13.373 4.902 -5.298 1.00 44.42 N flip ATOM 0 H ASN A 4 9.314 2.245 -5.393 1.00 30.42 H new ATOM 0 HA ASN A 4 10.830 4.027 -3.616 1.00 42.22 H new ATOM 0 HB2 ASN A 4 11.734 2.099 -5.221 1.00 50.41 H new ATOM 0 HB3 ASN A 4 11.587 3.338 -6.451 1.00 50.41 H new ATOM 0 HD21 ASN A 4 12.759 5.449 -5.901 1.00 44.42 H new ATOM 0 HD22 ASN A 4 14.266 5.290 -4.993 1.00 44.42 H new ATOM 71 N ASP A 5 8.774 5.348 -5.229 1.00 60.12 N ATOM 72 CA ASP A 5 8.210 6.543 -5.845 1.00 74.05 C ATOM 73 C ASP A 5 7.116 7.142 -4.967 1.00 52.42 C ATOM 74 O ASP A 5 7.243 8.266 -4.479 1.00 53.05 O ATOM 75 CB ASP A 5 7.646 6.212 -7.228 1.00 44.14 C ATOM 76 CG ASP A 5 6.761 7.316 -7.772 1.00 73.12 C ATOM 77 OD1 ASP A 5 5.557 7.060 -7.986 1.00 40.12 O ATOM 78 OD2 ASP A 5 7.271 8.436 -7.983 1.00 20.22 O ATOM 0 H ASP A 5 8.097 4.771 -4.730 1.00 60.12 H new ATOM 0 HA ASP A 5 9.008 7.278 -5.952 1.00 74.05 H new ATOM 0 HB2 ASP A 5 8.469 6.036 -7.920 1.00 44.14 H new ATOM 0 HB3 ASP A 5 7.074 5.286 -7.172 1.00 44.14 H new ATOM 83 N HIS A 6 6.041 6.386 -4.770 1.00 73.45 N ATOM 84 CA HIS A 6 4.924 6.842 -3.951 1.00 52.51 C ATOM 85 C HIS A 6 5.371 7.094 -2.514 1.00 42.24 C ATOM 86 O HIS A 6 4.971 8.078 -1.893 1.00 10.11 O ATOM 87 CB HIS A 6 3.794 5.813 -3.973 1.00 15.03 C ATOM 88 CG HIS A 6 2.468 6.371 -3.556 1.00 35.44 C ATOM 89 ND1 HIS A 6 1.770 7.295 -4.305 1.00 24.22 N ATOM 90 CD2 HIS A 6 1.710 6.128 -2.460 1.00 42.22 C ATOM 91 CE1 HIS A 6 0.642 7.598 -3.688 1.00 5.15 C ATOM 92 NE2 HIS A 6 0.582 6.903 -2.566 1.00 15.32 N ATOM 0 H HIS A 6 5.920 5.454 -5.167 1.00 73.45 H new ATOM 0 HA HIS A 6 4.559 7.780 -4.369 1.00 52.51 H new ATOM 0 HB2 HIS A 6 3.706 5.403 -4.979 1.00 15.03 H new ATOM 0 HB3 HIS A 6 4.054 4.985 -3.313 1.00 15.03 H new ATOM 0 HD2 HIS A 6 1.949 5.451 -1.653 1.00 42.22 H new ATOM 0 HE1 HIS A 6 -0.104 8.295 -4.041 1.00 5.15 H new ATOM 0 HE2 HIS A 6 -0.179 6.937 -1.888 1.00 15.32 H new ATOM 100 N ALA A 7 6.203 6.198 -1.993 1.00 53.10 N ATOM 101 CA ALA A 7 6.705 6.324 -0.631 1.00 1.05 C ATOM 102 C ALA A 7 7.383 7.673 -0.418 1.00 10.41 C ATOM 103 O ALA A 7 7.079 8.387 0.538 1.00 43.41 O ATOM 104 CB ALA A 7 7.671 5.191 -0.317 1.00 71.23 C ATOM 0 H ALA A 7 6.543 5.377 -2.494 1.00 53.10 H new ATOM 0 HA ALA A 7 5.856 6.262 0.049 1.00 1.05 H new ATOM 0 HB1 ALA A 7 8.038 5.298 0.704 1.00 71.23 H new ATOM 0 HB2 ALA A 7 7.157 4.235 -0.419 1.00 71.23 H new ATOM 0 HB3 ALA A 7 8.511 5.227 -1.010 1.00 71.23 H new ATOM 110 N ARG A 8 8.303 8.016 -1.314 1.00 55.11 N ATOM 111 CA ARG A 8 9.025 9.279 -1.223 1.00 12.32 C ATOM 112 C ARG A 8 8.059 10.461 -1.247 1.00 22.40 C ATOM 113 O ARG A 8 8.191 11.400 -0.462 1.00 62.10 O ATOM 114 CB ARG A 8 10.027 9.402 -2.372 1.00 51.41 C ATOM 115 CG ARG A 8 10.678 10.772 -2.468 1.00 43.40 C ATOM 116 CD ARG A 8 12.194 10.666 -2.518 1.00 64.03 C ATOM 117 NE ARG A 8 12.754 10.211 -1.248 1.00 54.41 N ATOM 118 CZ ARG A 8 14.053 10.216 -0.974 1.00 3.45 C ATOM 119 NH1 ARG A 8 14.923 10.651 -1.875 1.00 60.41 N ATOM 120 NH2 ARG A 8 14.485 9.787 0.205 1.00 23.13 N ATOM 0 H ARG A 8 8.566 7.437 -2.111 1.00 55.11 H new ATOM 0 HA ARG A 8 9.565 9.293 -0.276 1.00 12.32 H new ATOM 0 HB2 ARG A 8 10.804 8.648 -2.248 1.00 51.41 H new ATOM 0 HB3 ARG A 8 9.519 9.184 -3.311 1.00 51.41 H new ATOM 0 HG2 ARG A 8 10.318 11.285 -3.360 1.00 43.40 H new ATOM 0 HG3 ARG A 8 10.383 11.377 -1.611 1.00 43.40 H new ATOM 0 HD2 ARG A 8 12.483 9.975 -3.310 1.00 64.03 H new ATOM 0 HD3 ARG A 8 12.617 11.638 -2.773 1.00 64.03 H new ATOM 0 HE ARG A 8 12.112 9.871 -0.532 1.00 54.41 H new ATOM 0 HH11 ARG A 8 14.595 10.983 -2.782 1.00 60.41 H new ATOM 0 HH12 ARG A 8 15.920 10.654 -1.661 1.00 60.41 H new ATOM 0 HH21 ARG A 8 13.819 9.453 0.902 1.00 23.13 H new ATOM 0 HH22 ARG A 8 15.483 9.791 0.415 1.00 23.13 H new ATOM 134 N PHE A 9 7.089 10.407 -2.153 1.00 71.44 N ATOM 135 CA PHE A 9 6.102 11.472 -2.281 1.00 51.51 C ATOM 136 C PHE A 9 5.335 11.663 -0.976 1.00 32.32 C ATOM 137 O PHE A 9 5.037 12.789 -0.576 1.00 34.00 O ATOM 138 CB PHE A 9 5.127 11.160 -3.418 1.00 33.20 C ATOM 139 CG PHE A 9 5.345 12.001 -4.643 1.00 70.32 C ATOM 140 CD1 PHE A 9 4.297 12.709 -5.209 1.00 62.34 C ATOM 141 CD2 PHE A 9 6.598 12.083 -5.229 1.00 71.41 C ATOM 142 CE1 PHE A 9 4.495 13.484 -6.337 1.00 33.23 C ATOM 143 CE2 PHE A 9 6.802 12.856 -6.356 1.00 55.31 C ATOM 144 CZ PHE A 9 5.748 13.557 -6.911 1.00 65.33 C ATOM 0 H PHE A 9 6.965 9.636 -2.810 1.00 71.44 H new ATOM 0 HA PHE A 9 6.631 12.397 -2.510 1.00 51.51 H new ATOM 0 HB2 PHE A 9 5.221 10.108 -3.688 1.00 33.20 H new ATOM 0 HB3 PHE A 9 4.107 11.308 -3.062 1.00 33.20 H new ATOM 0 HD1 PHE A 9 3.314 12.655 -4.764 1.00 62.34 H new ATOM 0 HD2 PHE A 9 7.425 11.536 -4.800 1.00 71.41 H new ATOM 0 HE1 PHE A 9 3.670 14.032 -6.768 1.00 33.23 H new ATOM 0 HE2 PHE A 9 7.784 12.912 -6.803 1.00 55.31 H new ATOM 0 HZ PHE A 9 5.905 14.161 -7.793 1.00 65.33 H new ATOM 154 N LEU A 10 5.018 10.554 -0.316 1.00 52.12 N ATOM 155 CA LEU A 10 4.285 10.597 0.944 1.00 33.03 C ATOM 156 C LEU A 10 5.137 11.213 2.049 1.00 30.23 C ATOM 157 O LEU A 10 4.677 12.082 2.789 1.00 34.32 O ATOM 158 CB LEU A 10 3.844 9.189 1.349 1.00 2.10 C ATOM 159 CG LEU A 10 2.353 9.009 1.635 1.00 20.44 C ATOM 160 CD1 LEU A 10 1.855 7.692 1.060 1.00 34.14 C ATOM 161 CD2 LEU A 10 2.086 9.075 3.132 1.00 75.51 C ATOM 0 H LEU A 10 5.257 9.614 -0.633 1.00 52.12 H new ATOM 0 HA LEU A 10 3.402 11.220 0.801 1.00 33.03 H new ATOM 0 HB2 LEU A 10 4.127 8.499 0.554 1.00 2.10 H new ATOM 0 HB3 LEU A 10 4.402 8.897 2.239 1.00 2.10 H new ATOM 0 HG LEU A 10 1.809 9.821 1.153 1.00 20.44 H new ATOM 0 HD11 LEU A 10 0.792 7.581 1.273 1.00 34.14 H new ATOM 0 HD12 LEU A 10 2.012 7.684 -0.019 1.00 34.14 H new ATOM 0 HD13 LEU A 10 2.404 6.866 1.513 1.00 34.14 H new ATOM 0 HD21 LEU A 10 1.020 8.945 3.317 1.00 75.51 H new ATOM 0 HD22 LEU A 10 2.641 8.284 3.636 1.00 75.51 H new ATOM 0 HD23 LEU A 10 2.406 10.044 3.516 1.00 75.51 H new ATOM 173 N GLN A 11 6.381 10.758 2.153 1.00 65.32 N ATOM 174 CA GLN A 11 7.298 11.266 3.167 1.00 62.54 C ATOM 175 C GLN A 11 7.400 12.786 3.096 1.00 35.34 C ATOM 176 O GLN A 11 7.680 13.447 4.097 1.00 41.35 O ATOM 177 CB GLN A 11 8.684 10.642 2.990 1.00 34.51 C ATOM 178 CG GLN A 11 8.815 9.264 3.620 1.00 3.31 C ATOM 179 CD GLN A 11 9.739 9.258 4.822 1.00 0.31 C ATOM 180 OE1 GLN A 11 10.849 8.728 4.764 1.00 72.11 O ATOM 181 NE2 GLN A 11 9.285 9.850 5.921 1.00 61.31 N ATOM 0 H GLN A 11 6.777 10.039 1.548 1.00 65.32 H new ATOM 0 HA GLN A 11 6.905 10.991 4.146 1.00 62.54 H new ATOM 0 HB2 GLN A 11 8.907 10.569 1.926 1.00 34.51 H new ATOM 0 HB3 GLN A 11 9.431 11.305 3.427 1.00 34.51 H new ATOM 0 HG2 GLN A 11 7.829 8.912 3.923 1.00 3.31 H new ATOM 0 HG3 GLN A 11 9.189 8.562 2.875 1.00 3.31 H new ATOM 0 HE21 GLN A 11 8.359 10.277 5.925 1.00 61.31 H new ATOM 0 HE22 GLN A 11 9.863 9.878 6.761 1.00 61.31 H new ATOM 190 N THR A 12 7.170 13.335 1.908 1.00 54.12 N ATOM 191 CA THR A 12 7.236 14.777 1.706 1.00 24.14 C ATOM 192 C THR A 12 6.001 15.469 2.271 1.00 21.21 C ATOM 193 O THR A 12 6.106 16.344 3.129 1.00 4.44 O ATOM 194 CB THR A 12 7.371 15.130 0.213 1.00 20.01 C ATOM 195 OG1 THR A 12 8.627 14.661 -0.290 1.00 31.10 O ATOM 196 CG2 THR A 12 7.263 16.632 0.000 1.00 0.44 C ATOM 0 H THR A 12 6.936 12.802 1.070 1.00 54.12 H new ATOM 0 HA THR A 12 8.121 15.130 2.236 1.00 24.14 H new ATOM 0 HB THR A 12 6.559 14.643 -0.327 1.00 20.01 H new ATOM 0 HG1 THR A 12 8.601 13.685 -0.377 1.00 31.10 H new ATOM 0 HG21 THR A 12 7.361 16.857 -1.062 1.00 0.44 H new ATOM 0 HG22 THR A 12 6.294 16.981 0.357 1.00 0.44 H new ATOM 0 HG23 THR A 12 8.056 17.136 0.552 1.00 0.44 H new ATOM 204 N ALA A 13 4.831 15.070 1.784 1.00 34.23 N ATOM 205 CA ALA A 13 3.575 15.650 2.243 1.00 14.11 C ATOM 206 C ALA A 13 3.488 15.639 3.765 1.00 23.35 C ATOM 207 O ALA A 13 2.952 16.565 4.374 1.00 23.25 O ATOM 208 CB ALA A 13 2.396 14.901 1.640 1.00 33.30 C ATOM 0 H ALA A 13 4.727 14.347 1.072 1.00 34.23 H new ATOM 0 HA ALA A 13 3.541 16.688 1.911 1.00 14.11 H new ATOM 0 HB1 ALA A 13 1.465 15.345 1.992 1.00 33.30 H new ATOM 0 HB2 ALA A 13 2.441 14.966 0.553 1.00 33.30 H new ATOM 0 HB3 ALA A 13 2.436 13.855 1.943 1.00 33.30 H new ATOM 214 N LYS A 14 4.019 14.584 4.376 1.00 53.24 N ATOM 215 CA LYS A 14 4.003 14.451 5.828 1.00 54.55 C ATOM 216 C LYS A 14 5.044 15.363 6.469 1.00 51.12 C ATOM 217 O LYS A 14 4.756 16.065 7.437 1.00 53.10 O ATOM 218 CB LYS A 14 4.264 12.998 6.230 1.00 1.43 C ATOM 219 CG LYS A 14 3.803 12.665 7.639 1.00 50.34 C ATOM 220 CD LYS A 14 4.956 12.706 8.627 1.00 1.13 C ATOM 221 CE LYS A 14 5.658 11.360 8.722 1.00 75.25 C ATOM 222 NZ LYS A 14 4.934 10.419 9.622 1.00 43.44 N ATOM 0 H LYS A 14 4.466 13.808 3.887 1.00 53.24 H new ATOM 0 HA LYS A 14 3.017 14.748 6.185 1.00 54.55 H new ATOM 0 HB2 LYS A 14 3.758 12.338 5.525 1.00 1.43 H new ATOM 0 HB3 LYS A 14 5.331 12.793 6.148 1.00 1.43 H new ATOM 0 HG2 LYS A 14 3.033 13.372 7.948 1.00 50.34 H new ATOM 0 HG3 LYS A 14 3.349 11.674 7.650 1.00 50.34 H new ATOM 0 HD2 LYS A 14 5.671 13.470 8.321 1.00 1.13 H new ATOM 0 HD3 LYS A 14 4.584 12.993 9.610 1.00 1.13 H new ATOM 0 HE2 LYS A 14 5.739 10.922 7.727 1.00 75.25 H new ATOM 0 HE3 LYS A 14 6.674 11.505 9.090 1.00 75.25 H new ATOM 0 HZ1 LYS A 14 5.444 9.513 9.660 1.00 43.44 H new ATOM 0 HZ2 LYS A 14 4.879 10.826 10.578 1.00 43.44 H new ATOM 0 HZ3 LYS A 14 3.973 10.260 9.257 1.00 43.44 H new ATOM 236 N ASN A 15 6.255 15.348 5.921 1.00 31.21 N ATOM 237 CA ASN A 15 7.339 16.174 6.440 1.00 52.23 C ATOM 238 C ASN A 15 6.960 17.652 6.406 1.00 22.21 C ATOM 239 O ASN A 15 7.521 18.463 7.143 1.00 42.52 O ATOM 240 CB ASN A 15 8.616 15.945 5.629 1.00 72.22 C ATOM 241 CG ASN A 15 9.781 16.771 6.139 1.00 72.11 C ATOM 242 OD1 ASN A 15 10.421 16.416 7.129 1.00 41.41 O ATOM 243 ND2 ASN A 15 10.061 17.879 5.463 1.00 12.22 N ATOM 0 H ASN A 15 6.510 14.773 5.118 1.00 31.21 H new ATOM 0 HA ASN A 15 7.518 15.886 7.476 1.00 52.23 H new ATOM 0 HB2 ASN A 15 8.881 14.888 5.664 1.00 72.22 H new ATOM 0 HB3 ASN A 15 8.429 16.192 4.584 1.00 72.22 H new ATOM 0 HD21 ASN A 15 10.834 18.475 5.759 1.00 12.22 H new ATOM 0 HD22 ASN A 15 9.503 18.134 4.648 1.00 12.22 H new ATOM 250 N ILE A 16 6.005 17.993 5.547 1.00 24.23 N ATOM 251 CA ILE A 16 5.551 19.372 5.419 1.00 31.21 C ATOM 252 C ILE A 16 4.665 19.770 6.595 1.00 51.04 C ATOM 253 O ILE A 16 4.930 20.758 7.280 1.00 11.21 O ATOM 254 CB ILE A 16 4.773 19.588 4.108 1.00 52.42 C ATOM 255 CG1 ILE A 16 5.681 19.335 2.903 1.00 73.24 C ATOM 256 CG2 ILE A 16 4.199 20.997 4.059 1.00 63.23 C ATOM 257 CD1 ILE A 16 4.941 18.826 1.685 1.00 30.34 C ATOM 0 H ILE A 16 5.531 17.334 4.930 1.00 24.23 H new ATOM 0 HA ILE A 16 6.442 19.999 5.411 1.00 31.21 H new ATOM 0 HB ILE A 16 3.947 18.878 4.072 1.00 52.42 H new ATOM 0 HG12 ILE A 16 6.195 20.261 2.645 1.00 73.24 H new ATOM 0 HG13 ILE A 16 6.447 18.612 3.181 1.00 73.24 H new ATOM 0 HG21 ILE A 16 3.652 21.135 3.126 1.00 63.23 H new ATOM 0 HG22 ILE A 16 3.523 21.144 4.901 1.00 63.23 H new ATOM 0 HG23 ILE A 16 5.011 21.723 4.114 1.00 63.23 H new ATOM 0 HD11 ILE A 16 5.647 18.669 0.870 1.00 30.34 H new ATOM 0 HD12 ILE A 16 4.449 17.884 1.926 1.00 30.34 H new ATOM 0 HD13 ILE A 16 4.193 19.558 1.381 1.00 30.34 H new ATOM 269 N THR A 17 3.611 18.993 6.824 1.00 31.13 N ATOM 270 CA THR A 17 2.686 19.263 7.917 1.00 15.42 C ATOM 271 C THR A 17 3.280 18.844 9.257 1.00 13.41 C ATOM 272 O THR A 17 2.783 19.232 10.314 1.00 4.12 O ATOM 273 CB THR A 17 1.345 18.533 7.712 1.00 10.01 C ATOM 274 OG1 THR A 17 1.141 18.266 6.320 1.00 33.32 O ATOM 275 CG2 THR A 17 0.189 19.363 8.249 1.00 12.03 C ATOM 0 H THR A 17 3.377 18.171 6.267 1.00 31.13 H new ATOM 0 HA THR A 17 2.509 20.338 7.922 1.00 15.42 H new ATOM 0 HB THR A 17 1.381 17.592 8.261 1.00 10.01 H new ATOM 0 HG1 THR A 17 0.287 17.800 6.198 1.00 33.32 H new ATOM 0 HG21 THR A 17 -0.747 18.827 8.093 1.00 12.03 H new ATOM 0 HG22 THR A 17 0.332 19.540 9.315 1.00 12.03 H new ATOM 0 HG23 THR A 17 0.152 20.318 7.724 1.00 12.03 H new ATOM 283 N GLU A 18 4.345 18.051 9.205 1.00 42.23 N ATOM 284 CA GLU A 18 5.006 17.580 10.416 1.00 3.21 C ATOM 285 C GLU A 18 6.012 18.610 10.922 1.00 23.24 C ATOM 286 O GLU A 18 6.174 18.794 12.129 1.00 52.31 O ATOM 287 CB GLU A 18 5.712 16.248 10.154 1.00 73.14 C ATOM 288 CG GLU A 18 6.296 15.612 11.404 1.00 44.24 C ATOM 289 CD GLU A 18 7.610 14.904 11.138 1.00 65.33 C ATOM 290 OE1 GLU A 18 7.591 13.853 10.463 1.00 42.25 O ATOM 291 OE2 GLU A 18 8.657 15.399 11.605 1.00 63.14 O ATOM 0 H GLU A 18 4.768 17.721 8.338 1.00 42.23 H new ATOM 0 HA GLU A 18 4.244 17.434 11.182 1.00 3.21 H new ATOM 0 HB2 GLU A 18 5.004 15.554 9.701 1.00 73.14 H new ATOM 0 HB3 GLU A 18 6.511 16.406 9.430 1.00 73.14 H new ATOM 0 HG2 GLU A 18 6.449 16.381 12.161 1.00 44.24 H new ATOM 0 HG3 GLU A 18 5.580 14.899 11.813 1.00 44.24 H new ATOM 298 N ARG A 19 6.686 19.277 9.992 1.00 44.15 N ATOM 299 CA ARG A 19 7.678 20.287 10.343 1.00 70.45 C ATOM 300 C ARG A 19 7.006 21.538 10.899 1.00 11.32 C ATOM 301 O ARG A 19 7.545 22.204 11.783 1.00 0.31 O ATOM 302 CB ARG A 19 8.523 20.649 9.120 1.00 53.33 C ATOM 303 CG ARG A 19 9.420 21.857 9.336 1.00 71.12 C ATOM 304 CD ARG A 19 10.424 22.015 8.204 1.00 34.33 C ATOM 305 NE ARG A 19 11.794 21.779 8.651 1.00 32.42 N ATOM 306 CZ ARG A 19 12.864 22.029 7.905 1.00 73.44 C ATOM 307 NH1 ARG A 19 12.722 22.520 6.681 1.00 5.14 N ATOM 308 NH2 ARG A 19 14.078 21.787 8.382 1.00 42.33 N ATOM 0 H ARG A 19 6.564 19.137 8.989 1.00 44.15 H new ATOM 0 HA ARG A 19 8.327 19.871 11.114 1.00 70.45 H new ATOM 0 HB2 ARG A 19 9.140 19.792 8.849 1.00 53.33 H new ATOM 0 HB3 ARG A 19 7.861 20.845 8.276 1.00 53.33 H new ATOM 0 HG2 ARG A 19 8.809 22.757 9.410 1.00 71.12 H new ATOM 0 HG3 ARG A 19 9.951 21.753 10.282 1.00 71.12 H new ATOM 0 HD2 ARG A 19 10.179 21.318 7.402 1.00 34.33 H new ATOM 0 HD3 ARG A 19 10.346 23.020 7.788 1.00 34.33 H new ATOM 0 HE ARG A 19 11.937 21.401 9.588 1.00 32.42 H new ATOM 0 HH11 ARG A 19 11.790 22.706 6.311 1.00 5.14 H new ATOM 0 HH12 ARG A 19 13.545 22.711 6.110 1.00 5.14 H new ATOM 0 HH21 ARG A 19 14.190 21.409 9.323 1.00 42.33 H new ATOM 0 HH22 ARG A 19 14.899 21.979 7.808 1.00 42.33 H new ATOM 322 N VAL A 20 5.825 21.853 10.375 1.00 24.21 N ATOM 323 CA VAL A 20 5.079 23.024 10.820 1.00 62.24 C ATOM 324 C VAL A 20 4.536 22.826 12.230 1.00 0.44 C ATOM 325 O VAL A 20 4.620 23.723 13.070 1.00 72.31 O ATOM 326 CB VAL A 20 3.908 23.337 9.870 1.00 70.15 C ATOM 327 CG1 VAL A 20 2.985 22.134 9.745 1.00 1.20 C ATOM 328 CG2 VAL A 20 3.142 24.559 10.353 1.00 3.12 C ATOM 0 H VAL A 20 5.365 21.313 9.642 1.00 24.21 H new ATOM 0 HA VAL A 20 5.775 23.863 10.816 1.00 62.24 H new ATOM 0 HB VAL A 20 4.313 23.558 8.883 1.00 70.15 H new ATOM 0 HG11 VAL A 20 2.164 22.374 9.070 1.00 1.20 H new ATOM 0 HG12 VAL A 20 3.544 21.286 9.349 1.00 1.20 H new ATOM 0 HG13 VAL A 20 2.585 21.879 10.726 1.00 1.20 H new ATOM 0 HG21 VAL A 20 2.318 24.766 9.670 1.00 3.12 H new ATOM 0 HG22 VAL A 20 2.747 24.370 11.351 1.00 3.12 H new ATOM 0 HG23 VAL A 20 3.811 25.419 10.385 1.00 3.12 H new ATOM 338 N SER A 21 3.979 21.647 12.484 1.00 22.55 N ATOM 339 CA SER A 21 3.419 21.332 13.793 1.00 32.24 C ATOM 340 C SER A 21 4.474 21.477 14.885 1.00 23.34 C ATOM 341 O SER A 21 4.240 22.118 15.909 1.00 35.34 O ATOM 342 CB SER A 21 2.853 19.911 13.801 1.00 73.51 C ATOM 343 OG SER A 21 1.754 19.804 14.690 1.00 62.23 O ATOM 0 H SER A 21 3.903 20.894 11.801 1.00 22.55 H new ATOM 0 HA SER A 21 2.613 22.038 13.995 1.00 32.24 H new ATOM 0 HB2 SER A 21 2.538 19.636 12.794 1.00 73.51 H new ATOM 0 HB3 SER A 21 3.632 19.208 14.095 1.00 73.51 H new ATOM 0 HG SER A 21 1.409 18.887 14.675 1.00 62.23 H new ATOM 349 N MET A 22 5.638 20.876 14.658 1.00 11.13 N ATOM 350 CA MET A 22 6.731 20.939 15.622 1.00 73.21 C ATOM 351 C MET A 22 7.119 22.386 15.910 1.00 33.55 C ATOM 352 O MET A 22 7.358 22.756 17.059 1.00 15.43 O ATOM 353 CB MET A 22 7.944 20.167 15.100 1.00 43.53 C ATOM 354 CG MET A 22 7.885 18.676 15.385 1.00 70.41 C ATOM 355 SD MET A 22 9.484 17.867 15.188 1.00 62.53 S ATOM 356 CE MET A 22 9.728 18.024 13.420 1.00 12.43 C ATOM 0 H MET A 22 5.848 20.340 13.816 1.00 11.13 H new ATOM 0 HA MET A 22 6.391 20.481 16.551 1.00 73.21 H new ATOM 0 HB2 MET A 22 8.026 20.320 14.024 1.00 43.53 H new ATOM 0 HB3 MET A 22 8.847 20.579 15.550 1.00 43.53 H new ATOM 0 HG2 MET A 22 7.525 18.518 16.402 1.00 70.41 H new ATOM 0 HG3 MET A 22 7.162 18.210 14.715 1.00 70.41 H new ATOM 0 HE1 MET A 22 10.624 17.477 13.126 1.00 12.43 H new ATOM 0 HE2 MET A 22 8.865 17.614 12.896 1.00 12.43 H new ATOM 0 HE3 MET A 22 9.844 19.076 13.161 1.00 12.43 H new ATOM 366 N ALA A 23 7.180 23.198 14.860 1.00 33.14 N ATOM 367 CA ALA A 23 7.537 24.604 15.002 1.00 20.11 C ATOM 368 C ALA A 23 6.486 25.359 15.808 1.00 33.13 C ATOM 369 O ALA A 23 6.787 25.940 16.851 1.00 12.43 O ATOM 370 CB ALA A 23 7.715 25.244 13.633 1.00 21.31 C ATOM 0 H ALA A 23 6.987 22.906 13.902 1.00 33.14 H new ATOM 0 HA ALA A 23 8.481 24.660 15.543 1.00 20.11 H new ATOM 0 HB1 ALA A 23 7.981 26.294 13.754 1.00 21.31 H new ATOM 0 HB2 ALA A 23 8.508 24.729 13.091 1.00 21.31 H new ATOM 0 HB3 ALA A 23 6.783 25.168 13.072 1.00 21.31 H new ATOM 376 N THR A 24 5.250 25.347 15.318 1.00 12.35 N ATOM 377 CA THR A 24 4.154 26.032 15.992 1.00 1.53 C ATOM 378 C THR A 24 4.036 25.585 17.445 1.00 44.32 C ATOM 379 O THR A 24 3.793 26.398 18.336 1.00 32.34 O ATOM 380 CB THR A 24 2.812 25.782 15.279 1.00 32.15 C ATOM 381 OG1 THR A 24 3.031 25.578 13.879 1.00 23.22 O ATOM 382 CG2 THR A 24 1.864 26.954 15.484 1.00 75.32 C ATOM 0 H THR A 24 4.983 24.870 14.457 1.00 12.35 H new ATOM 0 HA THR A 24 4.381 27.098 15.960 1.00 1.53 H new ATOM 0 HB THR A 24 2.359 24.889 15.709 1.00 32.15 H new ATOM 0 HG1 THR A 24 3.308 24.651 13.723 1.00 23.22 H new ATOM 0 HG21 THR A 24 0.923 26.755 14.971 1.00 75.32 H new ATOM 0 HG22 THR A 24 1.676 27.088 16.549 1.00 75.32 H new ATOM 0 HG23 THR A 24 2.313 27.861 15.078 1.00 75.32 H new ATOM 390 N ALA A 25 4.212 24.288 17.676 1.00 54.32 N ATOM 391 CA ALA A 25 4.128 23.734 19.021 1.00 34.22 C ATOM 392 C ALA A 25 5.051 24.478 19.980 1.00 34.03 C ATOM 393 O ALA A 25 4.644 24.860 21.077 1.00 32.05 O ATOM 394 CB ALA A 25 4.467 22.251 19.003 1.00 21.20 C ATOM 0 H ALA A 25 4.414 23.602 16.949 1.00 54.32 H new ATOM 0 HA ALA A 25 3.104 23.857 19.375 1.00 34.22 H new ATOM 0 HB1 ALA A 25 4.400 21.850 20.014 1.00 21.20 H new ATOM 0 HB2 ALA A 25 3.764 21.725 18.357 1.00 21.20 H new ATOM 0 HB3 ALA A 25 5.480 22.114 18.625 1.00 21.20 H new ATOM 400 N SER A 26 6.295 24.680 19.559 1.00 21.05 N ATOM 401 CA SER A 26 7.277 25.375 20.383 1.00 24.35 C ATOM 402 C SER A 26 6.858 26.821 20.625 1.00 14.45 C ATOM 403 O SER A 26 6.940 27.324 21.746 1.00 32.01 O ATOM 404 CB SER A 26 8.653 25.336 19.716 1.00 63.12 C ATOM 405 OG SER A 26 9.502 26.343 20.239 1.00 64.25 O ATOM 0 H SER A 26 6.647 24.372 18.652 1.00 21.05 H new ATOM 0 HA SER A 26 7.333 24.865 21.345 1.00 24.35 H new ATOM 0 HB2 SER A 26 9.107 24.357 19.869 1.00 63.12 H new ATOM 0 HB3 SER A 26 8.543 25.471 18.640 1.00 63.12 H new ATOM 0 HG SER A 26 10.376 26.296 19.798 1.00 64.25 H new ATOM 411 N SER A 27 6.407 27.485 19.566 1.00 44.52 N ATOM 412 CA SER A 27 5.978 28.876 19.661 1.00 71.23 C ATOM 413 C SER A 27 4.791 29.014 20.609 1.00 53.12 C ATOM 414 O SER A 27 4.465 30.114 21.055 1.00 21.44 O ATOM 415 CB SER A 27 5.605 29.412 18.277 1.00 5.22 C ATOM 416 OG SER A 27 5.284 30.791 18.334 1.00 4.34 O ATOM 0 H SER A 27 6.329 27.083 18.632 1.00 44.52 H new ATOM 0 HA SER A 27 6.808 29.461 20.058 1.00 71.23 H new ATOM 0 HB2 SER A 27 6.435 29.257 17.588 1.00 5.22 H new ATOM 0 HB3 SER A 27 4.755 28.854 17.884 1.00 5.22 H new ATOM 0 HG SER A 27 5.051 31.110 17.437 1.00 4.34 H new ATOM 422 N GLN A 28 4.149 27.890 20.911 1.00 54.22 N ATOM 423 CA GLN A 28 2.997 27.886 21.805 1.00 31.41 C ATOM 424 C GLN A 28 1.813 28.608 21.171 1.00 34.31 C ATOM 425 O GLN A 28 1.188 29.465 21.796 1.00 32.22 O ATOM 426 CB GLN A 28 3.357 28.544 23.138 1.00 50.21 C ATOM 427 CG GLN A 28 4.709 28.115 23.683 1.00 25.40 C ATOM 428 CD GLN A 28 4.793 28.229 25.192 1.00 23.44 C ATOM 429 OE1 GLN A 28 4.126 29.066 25.801 1.00 23.43 O ATOM 430 NE2 GLN A 28 5.615 27.385 25.805 1.00 25.13 N ATOM 0 H GLN A 28 4.407 26.971 20.550 1.00 54.22 H new ATOM 0 HA GLN A 28 2.712 26.849 21.985 1.00 31.41 H new ATOM 0 HB2 GLN A 28 3.352 29.627 23.012 1.00 50.21 H new ATOM 0 HB3 GLN A 28 2.587 28.305 23.871 1.00 50.21 H new ATOM 0 HG2 GLN A 28 4.904 27.084 23.389 1.00 25.40 H new ATOM 0 HG3 GLN A 28 5.489 28.728 23.232 1.00 25.40 H new ATOM 0 HE21 GLN A 28 6.149 26.707 25.261 1.00 25.13 H new ATOM 0 HE22 GLN A 28 5.712 27.415 26.820 1.00 25.13 H new ATOM 439 N VAL A 29 1.509 28.256 19.926 1.00 70.13 N ATOM 440 CA VAL A 29 0.399 28.870 19.207 1.00 71.11 C ATOM 441 C VAL A 29 -0.452 27.817 18.506 1.00 22.43 C ATOM 442 O VAL A 29 -0.768 27.945 17.323 1.00 60.43 O ATOM 443 CB VAL A 29 0.899 29.887 18.164 1.00 65.42 C ATOM 444 CG1 VAL A 29 -0.240 30.783 17.702 1.00 64.42 C ATOM 445 CG2 VAL A 29 2.042 30.714 18.733 1.00 64.14 C ATOM 0 H VAL A 29 2.016 27.549 19.394 1.00 70.13 H new ATOM 0 HA VAL A 29 -0.208 29.390 19.948 1.00 71.11 H new ATOM 0 HB VAL A 29 1.272 29.340 17.298 1.00 65.42 H new ATOM 0 HG11 VAL A 29 0.133 31.495 16.965 1.00 64.42 H new ATOM 0 HG12 VAL A 29 -1.024 30.173 17.253 1.00 64.42 H new ATOM 0 HG13 VAL A 29 -0.647 31.324 18.556 1.00 64.42 H new ATOM 0 HG21 VAL A 29 2.383 31.428 17.983 1.00 64.14 H new ATOM 0 HG22 VAL A 29 1.697 31.252 19.616 1.00 64.14 H new ATOM 0 HG23 VAL A 29 2.866 30.055 19.009 1.00 64.14 H new ATOM 455 N LEU A 30 -0.820 26.775 19.244 1.00 13.32 N ATOM 456 CA LEU A 30 -1.636 25.698 18.694 1.00 11.12 C ATOM 457 C LEU A 30 -2.804 25.373 19.620 1.00 70.43 C ATOM 458 O LEU A 30 -3.381 24.287 19.549 1.00 24.21 O ATOM 459 CB LEU A 30 -0.783 24.448 18.472 1.00 41.10 C ATOM 460 CG LEU A 30 -0.304 23.729 19.734 1.00 42.53 C ATOM 461 CD1 LEU A 30 0.141 22.313 19.405 1.00 64.02 C ATOM 462 CD2 LEU A 30 0.827 24.506 20.393 1.00 14.11 C ATOM 0 H LEU A 30 -0.566 26.653 20.224 1.00 13.32 H new ATOM 0 HA LEU A 30 -2.037 26.031 17.737 1.00 11.12 H new ATOM 0 HB2 LEU A 30 -1.358 23.742 17.872 1.00 41.10 H new ATOM 0 HB3 LEU A 30 0.091 24.729 17.884 1.00 41.10 H new ATOM 0 HG LEU A 30 -1.136 23.672 20.435 1.00 42.53 H new ATOM 0 HD11 LEU A 30 0.478 21.817 20.315 1.00 64.02 H new ATOM 0 HD12 LEU A 30 -0.695 21.759 18.978 1.00 64.02 H new ATOM 0 HD13 LEU A 30 0.959 22.347 18.685 1.00 64.02 H new ATOM 0 HD21 LEU A 30 1.156 23.980 21.289 1.00 14.11 H new ATOM 0 HD22 LEU A 30 1.662 24.594 19.697 1.00 14.11 H new ATOM 0 HD23 LEU A 30 0.475 25.501 20.665 1.00 14.11 H new ATOM 474 N ILE A 31 -3.149 26.320 20.485 1.00 45.41 N ATOM 475 CA ILE A 31 -4.250 26.135 21.422 1.00 42.24 C ATOM 476 C ILE A 31 -5.202 27.326 21.393 1.00 71.12 C ATOM 477 O ILE A 31 -4.820 28.450 21.067 1.00 54.05 O ATOM 478 CB ILE A 31 -3.738 25.936 22.860 1.00 3.44 C ATOM 479 CG1 ILE A 31 -2.821 27.093 23.263 1.00 1.31 C ATOM 480 CG2 ILE A 31 -3.008 24.607 22.984 1.00 42.31 C ATOM 481 CD1 ILE A 31 -3.359 27.920 24.410 1.00 20.42 C ATOM 0 H ILE A 31 -2.682 27.224 20.557 1.00 45.41 H new ATOM 0 HA ILE A 31 -4.784 25.238 21.108 1.00 42.24 H new ATOM 0 HB ILE A 31 -4.593 25.923 23.535 1.00 3.44 H new ATOM 0 HG12 ILE A 31 -1.846 26.693 23.540 1.00 1.31 H new ATOM 0 HG13 ILE A 31 -2.666 27.741 22.400 1.00 1.31 H new ATOM 0 HG21 ILE A 31 -2.652 24.481 24.007 1.00 42.31 H new ATOM 0 HG22 ILE A 31 -3.689 23.793 22.734 1.00 42.31 H new ATOM 0 HG23 ILE A 31 -2.159 24.593 22.300 1.00 42.31 H new ATOM 0 HD11 ILE A 31 -2.657 28.721 24.641 1.00 20.42 H new ATOM 0 HD12 ILE A 31 -4.321 28.350 24.129 1.00 20.42 H new ATOM 0 HD13 ILE A 31 -3.487 27.286 25.287 1.00 20.42 H new ATOM 493 N PRO A 32 -6.472 27.076 21.744 1.00 13.31 N ATOM 494 CA PRO A 32 -7.506 28.116 21.769 1.00 24.20 C ATOM 495 C PRO A 32 -7.289 29.122 22.894 1.00 21.34 C ATOM 496 O PRO A 32 -6.500 28.884 23.808 1.00 64.52 O ATOM 497 CB PRO A 32 -8.797 27.327 21.998 1.00 30.24 C ATOM 498 CG PRO A 32 -8.362 26.081 22.689 1.00 20.51 C ATOM 499 CD PRO A 32 -6.997 25.760 22.145 1.00 54.14 C ATOM 0 HA PRO A 32 -7.510 28.709 20.855 1.00 24.20 H new ATOM 0 HB2 PRO A 32 -9.503 27.891 22.607 1.00 30.24 H new ATOM 0 HB3 PRO A 32 -9.297 27.103 21.055 1.00 30.24 H new ATOM 0 HG2 PRO A 32 -8.328 26.225 23.769 1.00 20.51 H new ATOM 0 HG3 PRO A 32 -9.060 25.265 22.499 1.00 20.51 H new ATOM 0 HD2 PRO A 32 -6.365 25.288 22.897 1.00 54.14 H new ATOM 0 HD3 PRO A 32 -7.052 25.075 21.299 1.00 54.14 H new ATOM 507 N GLU A 33 -7.995 30.246 22.822 1.00 72.44 N ATOM 508 CA GLU A 33 -7.879 31.287 23.835 1.00 5.33 C ATOM 509 C GLU A 33 -8.808 32.457 23.523 1.00 22.21 C ATOM 510 O GLU A 33 -9.815 32.661 24.201 1.00 31.13 O ATOM 511 CB GLU A 33 -6.433 31.781 23.927 1.00 31.34 C ATOM 512 CG GLU A 33 -5.752 31.429 25.239 1.00 33.24 C ATOM 513 CD GLU A 33 -5.848 32.543 26.263 1.00 2.05 C ATOM 514 OE1 GLU A 33 -6.857 32.588 26.998 1.00 22.22 O ATOM 515 OE2 GLU A 33 -4.915 33.370 26.330 1.00 24.12 O ATOM 0 H GLU A 33 -8.653 30.458 22.072 1.00 72.44 H new ATOM 0 HA GLU A 33 -8.172 30.859 24.794 1.00 5.33 H new ATOM 0 HB2 GLU A 33 -5.859 31.355 23.104 1.00 31.34 H new ATOM 0 HB3 GLU A 33 -6.419 32.863 23.799 1.00 31.34 H new ATOM 0 HG2 GLU A 33 -6.204 30.525 25.648 1.00 33.24 H new ATOM 0 HG3 GLU A 33 -4.702 31.203 25.050 1.00 33.24 H new ATOM 522 N ILE A 34 -8.461 33.221 22.493 1.00 13.20 N ATOM 523 CA ILE A 34 -9.264 34.369 22.091 1.00 41.55 C ATOM 524 C ILE A 34 -9.261 34.538 20.575 1.00 42.30 C ATOM 525 O ILE A 34 -10.310 34.720 19.959 1.00 44.54 O ATOM 526 CB ILE A 34 -8.754 35.669 22.742 1.00 60.24 C ATOM 527 CG1 ILE A 34 -8.797 35.552 24.267 1.00 74.15 C ATOM 528 CG2 ILE A 34 -9.581 36.856 22.272 1.00 1.41 C ATOM 529 CD1 ILE A 34 -7.542 34.955 24.863 1.00 70.32 C ATOM 0 H ILE A 34 -7.630 33.066 21.922 1.00 13.20 H new ATOM 0 HA ILE A 34 -10.282 34.177 22.431 1.00 41.55 H new ATOM 0 HB ILE A 34 -7.720 35.829 22.438 1.00 60.24 H new ATOM 0 HG12 ILE A 34 -8.957 36.542 24.695 1.00 74.15 H new ATOM 0 HG13 ILE A 34 -9.652 34.939 24.552 1.00 74.15 H new ATOM 0 HG21 ILE A 34 -9.209 37.767 22.740 1.00 1.41 H new ATOM 0 HG22 ILE A 34 -9.504 36.947 21.189 1.00 1.41 H new ATOM 0 HG23 ILE A 34 -10.624 36.705 22.550 1.00 1.41 H new ATOM 0 HD11 ILE A 34 -7.643 34.903 25.947 1.00 70.32 H new ATOM 0 HD12 ILE A 34 -7.391 33.952 24.464 1.00 70.32 H new ATOM 0 HD13 ILE A 34 -6.686 35.579 24.608 1.00 70.32 H new ATOM 541 N ASN A 35 -8.074 34.475 19.980 1.00 22.44 N ATOM 542 CA ASN A 35 -7.934 34.619 18.536 1.00 43.10 C ATOM 543 C ASN A 35 -6.707 33.866 18.030 1.00 2.44 C ATOM 544 O ASN A 35 -6.120 34.228 17.010 1.00 44.31 O ATOM 545 CB ASN A 35 -7.830 36.098 18.158 1.00 11.11 C ATOM 546 CG ASN A 35 -8.160 36.347 16.699 1.00 34.41 C ATOM 547 OD1 ASN A 35 -8.845 35.547 16.061 1.00 30.31 O ATOM 548 ND2 ASN A 35 -7.673 37.460 16.164 1.00 55.03 N ATOM 0 H ASN A 35 -7.195 34.325 20.476 1.00 22.44 H new ATOM 0 HA ASN A 35 -8.820 34.192 18.066 1.00 43.10 H new ATOM 0 HB2 ASN A 35 -8.507 36.679 18.785 1.00 11.11 H new ATOM 0 HB3 ASN A 35 -6.820 36.453 18.365 1.00 11.11 H new ATOM 0 HD21 ASN A 35 -7.862 37.681 15.186 1.00 55.03 H new ATOM 0 HD22 ASN A 35 -7.110 38.094 16.731 1.00 55.03 H new ATOM 555 N LEU A 36 -6.325 32.817 18.750 1.00 0.44 N ATOM 556 CA LEU A 36 -5.168 32.012 18.375 1.00 20.01 C ATOM 557 C LEU A 36 -5.578 30.862 17.460 1.00 13.53 C ATOM 558 O LEU A 36 -4.859 30.514 16.525 1.00 74.02 O ATOM 559 CB LEU A 36 -4.477 31.463 19.625 1.00 72.14 C ATOM 560 CG LEU A 36 -3.100 30.835 19.409 1.00 44.12 C ATOM 561 CD1 LEU A 36 -2.313 30.815 20.710 1.00 64.31 C ATOM 562 CD2 LEU A 36 -3.237 29.429 18.844 1.00 20.33 C ATOM 0 H LEU A 36 -6.800 32.504 19.597 1.00 0.44 H new ATOM 0 HA LEU A 36 -4.471 32.652 17.834 1.00 20.01 H new ATOM 0 HB2 LEU A 36 -4.375 32.275 20.346 1.00 72.14 H new ATOM 0 HB3 LEU A 36 -5.128 30.715 20.077 1.00 72.14 H new ATOM 0 HG LEU A 36 -2.554 31.442 18.687 1.00 44.12 H new ATOM 0 HD11 LEU A 36 -1.336 30.365 20.537 1.00 64.31 H new ATOM 0 HD12 LEU A 36 -2.184 31.835 21.073 1.00 64.31 H new ATOM 0 HD13 LEU A 36 -2.855 30.231 21.454 1.00 64.31 H new ATOM 0 HD21 LEU A 36 -2.247 28.998 18.697 1.00 20.33 H new ATOM 0 HD22 LEU A 36 -3.802 28.810 19.541 1.00 20.33 H new ATOM 0 HD23 LEU A 36 -3.760 29.470 17.889 1.00 20.33 H new ATOM 574 N ASN A 37 -6.740 30.279 17.736 1.00 30.15 N ATOM 575 CA ASN A 37 -7.247 29.170 16.937 1.00 32.51 C ATOM 576 C ASN A 37 -7.306 29.546 15.460 1.00 71.22 C ATOM 577 O ASN A 37 -6.839 28.799 14.599 1.00 12.34 O ATOM 578 CB ASN A 37 -8.637 28.755 17.425 1.00 2.43 C ATOM 579 CG ASN A 37 -9.293 27.741 16.509 1.00 61.40 C ATOM 580 OD1 ASN A 37 -9.059 26.538 16.628 1.00 31.21 O ATOM 581 ND2 ASN A 37 -10.119 28.223 15.588 1.00 71.42 N ATOM 0 H ASN A 37 -7.348 30.556 18.507 1.00 30.15 H new ATOM 0 HA ASN A 37 -6.563 28.329 17.053 1.00 32.51 H new ATOM 0 HB2 ASN A 37 -8.557 28.336 18.428 1.00 2.43 H new ATOM 0 HB3 ASN A 37 -9.272 29.638 17.499 1.00 2.43 H new ATOM 0 HD21 ASN A 37 -10.589 27.589 14.943 1.00 71.42 H new ATOM 0 HD22 ASN A 37 -10.283 29.228 15.526 1.00 71.42 H new ATOM 588 N ASP A 38 -7.882 30.708 15.174 1.00 53.13 N ATOM 589 CA ASP A 38 -8.001 31.185 13.801 1.00 51.13 C ATOM 590 C ASP A 38 -6.628 31.312 13.149 1.00 42.21 C ATOM 591 O ASP A 38 -6.488 31.165 11.934 1.00 34.52 O ATOM 592 CB ASP A 38 -8.722 32.534 13.767 1.00 30.44 C ATOM 593 CG ASP A 38 -9.995 32.489 12.946 1.00 53.34 C ATOM 594 OD1 ASP A 38 -11.068 32.221 13.527 1.00 61.12 O ATOM 595 OD2 ASP A 38 -9.919 32.724 11.722 1.00 74.34 O ATOM 0 H ASP A 38 -8.274 31.337 15.875 1.00 53.13 H new ATOM 0 HA ASP A 38 -8.585 30.456 13.239 1.00 51.13 H new ATOM 0 HB2 ASP A 38 -8.960 32.841 14.785 1.00 30.44 H new ATOM 0 HB3 ASP A 38 -8.054 33.290 13.355 1.00 30.44 H new ATOM 600 N THR A 39 -5.615 31.588 13.964 1.00 5.41 N ATOM 601 CA THR A 39 -4.253 31.738 13.467 1.00 24.12 C ATOM 602 C THR A 39 -3.633 30.383 13.144 1.00 33.14 C ATOM 603 O THR A 39 -3.125 30.168 12.044 1.00 62.21 O ATOM 604 CB THR A 39 -3.359 32.468 14.488 1.00 72.03 C ATOM 605 OG1 THR A 39 -4.149 32.929 15.589 1.00 35.45 O ATOM 606 CG2 THR A 39 -2.648 33.646 13.839 1.00 14.33 C ATOM 0 H THR A 39 -5.712 31.712 14.972 1.00 5.41 H new ATOM 0 HA THR A 39 -4.313 32.334 12.556 1.00 24.12 H new ATOM 0 HB THR A 39 -2.608 31.765 14.849 1.00 72.03 H new ATOM 0 HG1 THR A 39 -3.669 33.642 16.060 1.00 35.45 H new ATOM 0 HG21 THR A 39 -2.023 34.146 14.579 1.00 14.33 H new ATOM 0 HG22 THR A 39 -2.025 33.288 13.019 1.00 14.33 H new ATOM 0 HG23 THR A 39 -3.386 34.349 13.453 1.00 14.33 H new ATOM 614 N PHE A 40 -3.680 29.471 14.110 1.00 2.21 N ATOM 615 CA PHE A 40 -3.123 28.136 13.928 1.00 25.13 C ATOM 616 C PHE A 40 -3.795 27.420 12.760 1.00 3.51 C ATOM 617 O PHE A 40 -3.130 26.785 11.942 1.00 43.12 O ATOM 618 CB PHE A 40 -3.287 27.313 15.208 1.00 40.02 C ATOM 619 CG PHE A 40 -2.526 26.018 15.190 1.00 44.41 C ATOM 620 CD1 PHE A 40 -1.194 25.988 14.808 1.00 72.44 C ATOM 621 CD2 PHE A 40 -3.142 24.832 15.555 1.00 44.21 C ATOM 622 CE1 PHE A 40 -0.491 24.798 14.790 1.00 4.03 C ATOM 623 CE2 PHE A 40 -2.443 23.640 15.540 1.00 20.20 C ATOM 624 CZ PHE A 40 -1.116 23.622 15.156 1.00 13.41 C ATOM 0 H PHE A 40 -4.098 29.632 15.026 1.00 2.21 H new ATOM 0 HA PHE A 40 -2.061 28.240 13.704 1.00 25.13 H new ATOM 0 HB2 PHE A 40 -2.955 27.909 16.058 1.00 40.02 H new ATOM 0 HB3 PHE A 40 -4.345 27.101 15.361 1.00 40.02 H new ATOM 0 HD1 PHE A 40 -0.700 26.905 14.521 1.00 72.44 H new ATOM 0 HD2 PHE A 40 -4.180 24.839 15.854 1.00 44.21 H new ATOM 0 HE1 PHE A 40 0.546 24.788 14.490 1.00 4.03 H new ATOM 0 HE2 PHE A 40 -2.934 22.722 15.828 1.00 20.20 H new ATOM 0 HZ PHE A 40 -0.569 22.691 15.142 1.00 13.41 H new ATOM 634 N ASP A 41 -5.117 27.528 12.690 1.00 1.32 N ATOM 635 CA ASP A 41 -5.880 26.893 11.623 1.00 75.43 C ATOM 636 C ASP A 41 -5.412 27.380 10.255 1.00 30.11 C ATOM 637 O ASP A 41 -4.932 26.596 9.435 1.00 3.43 O ATOM 638 CB ASP A 41 -7.373 27.177 11.795 1.00 13.14 C ATOM 639 CG ASP A 41 -8.167 25.927 12.118 1.00 74.52 C ATOM 640 OD1 ASP A 41 -9.046 25.993 13.003 1.00 53.01 O ATOM 641 OD2 ASP A 41 -7.911 24.882 11.484 1.00 22.44 O ATOM 0 H ASP A 41 -5.682 28.050 13.360 1.00 1.32 H new ATOM 0 HA ASP A 41 -5.713 25.817 11.683 1.00 75.43 H new ATOM 0 HB2 ASP A 41 -7.511 27.908 12.592 1.00 13.14 H new ATOM 0 HB3 ASP A 41 -7.762 27.625 10.881 1.00 13.14 H new ATOM 646 N THR A 42 -5.556 28.679 10.014 1.00 1.53 N ATOM 647 CA THR A 42 -5.150 29.271 8.746 1.00 40.22 C ATOM 648 C THR A 42 -3.690 28.959 8.436 1.00 54.43 C ATOM 649 O THR A 42 -3.280 28.950 7.275 1.00 52.11 O ATOM 650 CB THR A 42 -5.347 30.799 8.750 1.00 71.11 C ATOM 651 OG1 THR A 42 -5.725 31.248 7.444 1.00 71.43 O ATOM 652 CG2 THR A 42 -4.074 31.508 9.186 1.00 22.43 C ATOM 0 H THR A 42 -5.951 29.342 10.681 1.00 1.53 H new ATOM 0 HA THR A 42 -5.784 28.833 7.975 1.00 40.22 H new ATOM 0 HB THR A 42 -6.139 31.039 9.460 1.00 71.11 H new ATOM 0 HG1 THR A 42 -5.850 32.220 7.456 1.00 71.43 H new ATOM 0 HG21 THR A 42 -4.238 32.586 9.181 1.00 22.43 H new ATOM 0 HG22 THR A 42 -3.805 31.187 10.192 1.00 22.43 H new ATOM 0 HG23 THR A 42 -3.266 31.261 8.498 1.00 22.43 H new ATOM 660 N PHE A 43 -2.910 28.704 9.480 1.00 21.34 N ATOM 661 CA PHE A 43 -1.495 28.391 9.319 1.00 3.31 C ATOM 662 C PHE A 43 -1.310 27.004 8.711 1.00 43.35 C ATOM 663 O PHE A 43 -0.767 26.863 7.615 1.00 22.23 O ATOM 664 CB PHE A 43 -0.777 28.469 10.668 1.00 24.41 C ATOM 665 CG PHE A 43 0.719 28.378 10.557 1.00 35.04 C ATOM 666 CD1 PHE A 43 1.452 27.652 11.482 1.00 61.35 C ATOM 667 CD2 PHE A 43 1.390 29.019 9.529 1.00 4.53 C ATOM 668 CE1 PHE A 43 2.828 27.566 11.382 1.00 21.13 C ATOM 669 CE2 PHE A 43 2.766 28.937 9.425 1.00 60.12 C ATOM 670 CZ PHE A 43 3.486 28.210 10.353 1.00 11.31 C ATOM 0 H PHE A 43 -3.234 28.708 10.447 1.00 21.34 H new ATOM 0 HA PHE A 43 -1.061 29.126 8.641 1.00 3.31 H new ATOM 0 HB2 PHE A 43 -1.041 29.407 11.157 1.00 24.41 H new ATOM 0 HB3 PHE A 43 -1.136 27.663 11.309 1.00 24.41 H new ATOM 0 HD1 PHE A 43 0.943 27.148 12.290 1.00 61.35 H new ATOM 0 HD2 PHE A 43 0.832 29.589 8.801 1.00 4.53 H new ATOM 0 HE1 PHE A 43 3.388 26.996 12.108 1.00 21.13 H new ATOM 0 HE2 PHE A 43 3.278 29.441 8.619 1.00 60.12 H new ATOM 0 HZ PHE A 43 4.561 28.145 10.274 1.00 11.31 H new ATOM 680 N ALA A 44 -1.765 25.984 9.430 1.00 62.32 N ATOM 681 CA ALA A 44 -1.651 24.608 8.961 1.00 14.11 C ATOM 682 C ALA A 44 -2.326 24.433 7.605 1.00 35.21 C ATOM 683 O ALA A 44 -1.756 23.840 6.688 1.00 11.21 O ATOM 684 CB ALA A 44 -2.253 23.652 9.980 1.00 14.02 C ATOM 0 H ALA A 44 -2.216 26.084 10.339 1.00 62.32 H new ATOM 0 HA ALA A 44 -0.592 24.376 8.843 1.00 14.11 H new ATOM 0 HB1 ALA A 44 -2.161 22.628 9.617 1.00 14.02 H new ATOM 0 HB2 ALA A 44 -1.724 23.750 10.928 1.00 14.02 H new ATOM 0 HB3 ALA A 44 -3.306 23.892 10.126 1.00 14.02 H new ATOM 690 N LEU A 45 -3.544 24.950 7.484 1.00 1.43 N ATOM 691 CA LEU A 45 -4.298 24.850 6.239 1.00 3.44 C ATOM 692 C LEU A 45 -3.419 25.197 5.042 1.00 54.44 C ATOM 693 O LEU A 45 -3.205 24.370 4.156 1.00 74.24 O ATOM 694 CB LEU A 45 -5.514 25.778 6.280 1.00 25.25 C ATOM 695 CG LEU A 45 -6.727 25.330 5.466 1.00 74.34 C ATOM 696 CD1 LEU A 45 -6.310 24.938 4.057 1.00 44.43 C ATOM 697 CD2 LEU A 45 -7.435 24.172 6.155 1.00 24.00 C ATOM 0 H LEU A 45 -4.031 25.443 8.233 1.00 1.43 H new ATOM 0 HA LEU A 45 -4.639 23.820 6.130 1.00 3.44 H new ATOM 0 HB2 LEU A 45 -5.822 25.895 7.319 1.00 25.25 H new ATOM 0 HB3 LEU A 45 -5.207 26.762 5.926 1.00 25.25 H new ATOM 0 HG LEU A 45 -7.422 26.167 5.398 1.00 74.34 H new ATOM 0 HD11 LEU A 45 -7.187 24.622 3.493 1.00 44.43 H new ATOM 0 HD12 LEU A 45 -5.849 25.793 3.563 1.00 44.43 H new ATOM 0 HD13 LEU A 45 -5.594 24.117 4.104 1.00 44.43 H new ATOM 0 HD21 LEU A 45 -8.296 23.867 5.561 1.00 24.00 H new ATOM 0 HD22 LEU A 45 -6.747 23.333 6.255 1.00 24.00 H new ATOM 0 HD23 LEU A 45 -7.770 24.486 7.144 1.00 24.00 H new ATOM 709 N ASP A 46 -2.912 26.425 5.023 1.00 60.13 N ATOM 710 CA ASP A 46 -2.054 26.881 3.935 1.00 24.25 C ATOM 711 C ASP A 46 -0.978 25.846 3.622 1.00 60.43 C ATOM 712 O ASP A 46 -0.736 25.519 2.460 1.00 43.45 O ATOM 713 CB ASP A 46 -1.403 28.217 4.297 1.00 50.02 C ATOM 714 CG ASP A 46 -1.454 29.213 3.155 1.00 0.21 C ATOM 715 OD1 ASP A 46 -1.741 30.401 3.416 1.00 63.33 O ATOM 716 OD2 ASP A 46 -1.206 28.806 2.001 1.00 33.32 O ATOM 0 H ASP A 46 -3.080 27.122 5.748 1.00 60.13 H new ATOM 0 HA ASP A 46 -2.673 27.015 3.048 1.00 24.25 H new ATOM 0 HB2 ASP A 46 -1.906 28.639 5.167 1.00 50.02 H new ATOM 0 HB3 ASP A 46 -0.365 28.047 4.581 1.00 50.02 H new ATOM 721 N PHE A 47 -0.335 25.333 4.666 1.00 42.14 N ATOM 722 CA PHE A 47 0.717 24.336 4.501 1.00 12.25 C ATOM 723 C PHE A 47 0.201 23.123 3.733 1.00 42.22 C ATOM 724 O PHE A 47 0.812 22.688 2.757 1.00 61.50 O ATOM 725 CB PHE A 47 1.252 23.899 5.867 1.00 41.24 C ATOM 726 CG PHE A 47 2.622 24.434 6.172 1.00 22.44 C ATOM 727 CD1 PHE A 47 3.704 24.101 5.374 1.00 63.52 C ATOM 728 CD2 PHE A 47 2.828 25.269 7.259 1.00 71.32 C ATOM 729 CE1 PHE A 47 4.966 24.591 5.652 1.00 23.21 C ATOM 730 CE2 PHE A 47 4.087 25.762 7.542 1.00 44.33 C ATOM 731 CZ PHE A 47 5.158 25.422 6.738 1.00 1.02 C ATOM 0 H PHE A 47 -0.524 25.591 5.635 1.00 42.14 H new ATOM 0 HA PHE A 47 1.526 24.789 3.928 1.00 12.25 H new ATOM 0 HB2 PHE A 47 0.561 24.230 6.642 1.00 41.24 H new ATOM 0 HB3 PHE A 47 1.279 22.810 5.907 1.00 41.24 H new ATOM 0 HD1 PHE A 47 3.560 23.450 4.524 1.00 63.52 H new ATOM 0 HD2 PHE A 47 1.995 25.537 7.892 1.00 71.32 H new ATOM 0 HE1 PHE A 47 5.801 24.324 5.021 1.00 23.21 H new ATOM 0 HE2 PHE A 47 4.234 26.413 8.391 1.00 44.33 H new ATOM 0 HZ PHE A 47 6.143 25.805 6.958 1.00 1.02 H new ATOM 741 N SER A 48 -0.927 22.582 4.181 1.00 53.13 N ATOM 742 CA SER A 48 -1.524 21.417 3.539 1.00 62.34 C ATOM 743 C SER A 48 -1.689 21.647 2.040 1.00 51.54 C ATOM 744 O SER A 48 -1.373 20.777 1.228 1.00 52.40 O ATOM 745 CB SER A 48 -2.881 21.099 4.170 1.00 64.21 C ATOM 746 OG SER A 48 -3.405 19.882 3.667 1.00 42.33 O ATOM 0 H SER A 48 -1.446 22.932 4.986 1.00 53.13 H new ATOM 0 HA SER A 48 -0.855 20.569 3.687 1.00 62.34 H new ATOM 0 HB2 SER A 48 -2.775 21.033 5.253 1.00 64.21 H new ATOM 0 HB3 SER A 48 -3.579 21.911 3.967 1.00 64.21 H new ATOM 0 HG SER A 48 -4.272 19.701 4.087 1.00 42.33 H new ATOM 752 N ARG A 49 -2.187 22.826 1.680 1.00 4.32 N ATOM 753 CA ARG A 49 -2.396 23.172 0.279 1.00 3.34 C ATOM 754 C ARG A 49 -1.150 22.868 -0.548 1.00 1.15 C ATOM 755 O ARG A 49 -1.243 22.337 -1.654 1.00 4.33 O ATOM 756 CB ARG A 49 -2.760 24.652 0.146 1.00 13.05 C ATOM 757 CG ARG A 49 -3.714 24.944 -1.000 1.00 73.43 C ATOM 758 CD ARG A 49 -2.981 25.516 -2.203 1.00 40.40 C ATOM 759 NE ARG A 49 -2.354 26.800 -1.901 1.00 41.42 N ATOM 760 CZ ARG A 49 -1.404 27.349 -2.651 1.00 31.43 C ATOM 761 NH1 ARG A 49 -0.974 26.728 -3.741 1.00 14.12 N ATOM 762 NH2 ARG A 49 -0.882 28.520 -2.311 1.00 13.24 N ATOM 0 H ARG A 49 -2.453 23.557 2.339 1.00 4.32 H new ATOM 0 HA ARG A 49 -3.219 22.566 -0.100 1.00 3.34 H new ATOM 0 HB2 ARG A 49 -3.211 24.992 1.078 1.00 13.05 H new ATOM 0 HB3 ARG A 49 -1.847 25.231 0.004 1.00 13.05 H new ATOM 0 HG2 ARG A 49 -4.229 24.028 -1.288 1.00 73.43 H new ATOM 0 HG3 ARG A 49 -4.477 25.648 -0.669 1.00 73.43 H new ATOM 0 HD2 ARG A 49 -2.220 24.809 -2.533 1.00 40.40 H new ATOM 0 HD3 ARG A 49 -3.681 25.640 -3.029 1.00 40.40 H new ATOM 0 HE ARG A 49 -2.662 27.303 -1.069 1.00 41.42 H new ATOM 0 HH11 ARG A 49 -1.372 25.827 -4.005 1.00 14.12 H new ATOM 0 HH12 ARG A 49 -0.245 27.151 -4.315 1.00 14.12 H new ATOM 0 HH21 ARG A 49 -1.210 29.000 -1.473 1.00 13.24 H new ATOM 0 HH22 ARG A 49 -0.153 28.940 -2.888 1.00 13.24 H new ATOM 776 N GLU A 50 0.014 23.209 -0.003 1.00 33.15 N ATOM 777 CA GLU A 50 1.277 22.973 -0.691 1.00 42.12 C ATOM 778 C GLU A 50 1.588 21.481 -0.763 1.00 35.31 C ATOM 779 O GLU A 50 2.169 21.002 -1.737 1.00 32.42 O ATOM 780 CB GLU A 50 2.416 23.708 0.019 1.00 13.31 C ATOM 781 CG GLU A 50 3.153 24.694 -0.872 1.00 14.55 C ATOM 782 CD GLU A 50 4.380 24.088 -1.523 1.00 23.12 C ATOM 783 OE1 GLU A 50 5.487 24.248 -0.966 1.00 13.10 O ATOM 784 OE2 GLU A 50 4.235 23.454 -2.588 1.00 61.45 O ATOM 0 H GLU A 50 0.108 23.649 0.912 1.00 33.15 H new ATOM 0 HA GLU A 50 1.184 23.357 -1.707 1.00 42.12 H new ATOM 0 HB2 GLU A 50 2.012 24.241 0.880 1.00 13.31 H new ATOM 0 HB3 GLU A 50 3.127 22.976 0.402 1.00 13.31 H new ATOM 0 HG2 GLU A 50 2.476 25.054 -1.647 1.00 14.55 H new ATOM 0 HG3 GLU A 50 3.450 25.560 -0.281 1.00 14.55 H new ATOM 791 N LYS A 51 1.196 20.751 0.276 1.00 61.51 N ATOM 792 CA LYS A 51 1.431 19.313 0.333 1.00 74.53 C ATOM 793 C LYS A 51 0.720 18.600 -0.813 1.00 70.34 C ATOM 794 O LYS A 51 1.315 17.778 -1.512 1.00 12.35 O ATOM 795 CB LYS A 51 0.952 18.750 1.673 1.00 74.53 C ATOM 796 CG LYS A 51 0.449 17.319 1.587 1.00 63.34 C ATOM 797 CD LYS A 51 -1.069 17.261 1.563 1.00 41.23 C ATOM 798 CE LYS A 51 -1.569 16.047 0.795 1.00 22.01 C ATOM 799 NZ LYS A 51 -0.915 14.791 1.257 1.00 41.22 N ATOM 0 H LYS A 51 0.714 21.132 1.090 1.00 61.51 H new ATOM 0 HA LYS A 51 2.503 19.141 0.236 1.00 74.53 H new ATOM 0 HB2 LYS A 51 1.771 18.796 2.390 1.00 74.53 H new ATOM 0 HB3 LYS A 51 0.154 19.384 2.060 1.00 74.53 H new ATOM 0 HG2 LYS A 51 0.846 16.846 0.689 1.00 63.34 H new ATOM 0 HG3 LYS A 51 0.822 16.750 2.438 1.00 63.34 H new ATOM 0 HD2 LYS A 51 -1.449 17.229 2.584 1.00 41.23 H new ATOM 0 HD3 LYS A 51 -1.462 18.169 1.106 1.00 41.23 H new ATOM 0 HE2 LYS A 51 -2.649 15.960 0.916 1.00 22.01 H new ATOM 0 HE3 LYS A 51 -1.378 16.186 -0.269 1.00 22.01 H new ATOM 0 HZ1 LYS A 51 -1.596 14.007 1.208 1.00 41.22 H new ATOM 0 HZ2 LYS A 51 -0.099 14.580 0.647 1.00 41.22 H new ATOM 0 HZ3 LYS A 51 -0.592 14.908 2.239 1.00 41.22 H new ATOM 813 N LYS A 52 -0.556 18.920 -1.003 1.00 65.11 N ATOM 814 CA LYS A 52 -1.347 18.313 -2.066 1.00 74.32 C ATOM 815 C LYS A 52 -0.712 18.565 -3.430 1.00 1.02 C ATOM 816 O LYS A 52 -0.479 17.632 -4.200 1.00 11.23 O ATOM 817 CB LYS A 52 -2.774 18.865 -2.047 1.00 13.44 C ATOM 818 CG LYS A 52 -3.627 18.390 -3.210 1.00 43.04 C ATOM 819 CD LYS A 52 -3.941 16.907 -3.102 1.00 52.42 C ATOM 820 CE LYS A 52 -5.187 16.662 -2.265 1.00 72.52 C ATOM 821 NZ LYS A 52 -5.894 15.417 -2.675 1.00 72.24 N ATOM 0 H LYS A 52 -1.064 19.597 -0.434 1.00 65.11 H new ATOM 0 HA LYS A 52 -1.377 17.237 -1.892 1.00 74.32 H new ATOM 0 HB2 LYS A 52 -3.254 18.574 -1.113 1.00 13.44 H new ATOM 0 HB3 LYS A 52 -2.733 19.954 -2.059 1.00 13.44 H new ATOM 0 HG2 LYS A 52 -4.557 18.959 -3.237 1.00 43.04 H new ATOM 0 HG3 LYS A 52 -3.107 18.585 -4.148 1.00 43.04 H new ATOM 0 HD2 LYS A 52 -4.083 16.490 -4.099 1.00 52.42 H new ATOM 0 HD3 LYS A 52 -3.094 16.386 -2.657 1.00 52.42 H new ATOM 0 HE2 LYS A 52 -4.910 16.593 -1.213 1.00 72.52 H new ATOM 0 HE3 LYS A 52 -5.862 17.512 -2.362 1.00 72.52 H new ATOM 0 HZ1 LYS A 52 -6.738 15.285 -2.081 1.00 72.24 H new ATOM 0 HZ2 LYS A 52 -6.181 15.493 -3.672 1.00 72.24 H new ATOM 0 HZ3 LYS A 52 -5.258 14.602 -2.559 1.00 72.24 H new ATOM 835 N LEU A 53 -0.432 19.830 -3.722 1.00 13.30 N ATOM 836 CA LEU A 53 0.178 20.205 -4.993 1.00 3.23 C ATOM 837 C LEU A 53 1.431 19.378 -5.260 1.00 24.41 C ATOM 838 O LEU A 53 1.795 19.136 -6.412 1.00 31.23 O ATOM 839 CB LEU A 53 0.527 21.695 -4.994 1.00 21.42 C ATOM 840 CG LEU A 53 1.041 22.263 -6.317 1.00 71.32 C ATOM 841 CD1 LEU A 53 0.591 23.705 -6.489 1.00 51.14 C ATOM 842 CD2 LEU A 53 2.558 22.163 -6.387 1.00 52.31 C ATOM 0 H LEU A 53 -0.618 20.614 -3.096 1.00 13.30 H new ATOM 0 HA LEU A 53 -0.543 20.006 -5.786 1.00 3.23 H new ATOM 0 HB2 LEU A 53 -0.361 22.256 -4.701 1.00 21.42 H new ATOM 0 HB3 LEU A 53 1.282 21.871 -4.228 1.00 21.42 H new ATOM 0 HG LEU A 53 0.620 21.673 -7.132 1.00 71.32 H new ATOM 0 HD11 LEU A 53 0.966 24.093 -7.436 1.00 51.14 H new ATOM 0 HD12 LEU A 53 -0.498 23.749 -6.485 1.00 51.14 H new ATOM 0 HD13 LEU A 53 0.982 24.308 -5.670 1.00 51.14 H new ATOM 0 HD21 LEU A 53 2.906 22.572 -7.335 1.00 52.31 H new ATOM 0 HD22 LEU A 53 2.998 22.727 -5.565 1.00 52.31 H new ATOM 0 HD23 LEU A 53 2.858 21.118 -6.311 1.00 52.31 H new ATOM 854 N LEU A 54 2.087 18.944 -4.189 1.00 0.00 N ATOM 855 CA LEU A 54 3.299 18.141 -4.307 1.00 70.32 C ATOM 856 C LEU A 54 2.959 16.665 -4.489 1.00 35.15 C ATOM 857 O LEU A 54 3.422 16.023 -5.430 1.00 64.21 O ATOM 858 CB LEU A 54 4.179 18.324 -3.070 1.00 10.55 C ATOM 859 CG LEU A 54 5.467 17.501 -3.033 1.00 51.04 C ATOM 860 CD1 LEU A 54 5.194 16.106 -2.492 1.00 12.40 C ATOM 861 CD2 LEU A 54 6.090 17.424 -4.420 1.00 10.44 C ATOM 0 H LEU A 54 1.800 19.135 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 54 3.845 18.481 -5.187 1.00 70.32 H new ATOM 0 HB2 LEU A 54 4.443 19.378 -2.990 1.00 10.55 H new ATOM 0 HB3 LEU A 54 3.588 18.076 -2.189 1.00 10.55 H new ATOM 0 HG LEU A 54 6.173 17.996 -2.366 1.00 51.04 H new ATOM 0 HD11 LEU A 54 6.122 15.535 -2.473 1.00 12.40 H new ATOM 0 HD12 LEU A 54 4.793 16.180 -1.481 1.00 12.40 H new ATOM 0 HD13 LEU A 54 4.471 15.602 -3.133 1.00 12.40 H new ATOM 0 HD21 LEU A 54 7.006 16.835 -4.375 1.00 10.44 H new ATOM 0 HD22 LEU A 54 5.388 16.953 -5.108 1.00 10.44 H new ATOM 0 HD23 LEU A 54 6.322 18.429 -4.771 1.00 10.44 H new ATOM 873 N GLU A 55 2.144 16.135 -3.581 1.00 71.15 N ATOM 874 CA GLU A 55 1.741 14.735 -3.643 1.00 54.01 C ATOM 875 C GLU A 55 0.999 14.439 -4.944 1.00 10.34 C ATOM 876 O GLU A 55 1.516 13.747 -5.821 1.00 75.34 O ATOM 877 CB GLU A 55 0.854 14.383 -2.446 1.00 42.45 C ATOM 878 CG GLU A 55 0.484 12.911 -2.375 1.00 10.51 C ATOM 879 CD GLU A 55 0.975 12.248 -1.103 1.00 32.40 C ATOM 880 OE1 GLU A 55 0.393 12.517 -0.031 1.00 53.13 O ATOM 881 OE2 GLU A 55 1.940 11.460 -1.179 1.00 22.52 O ATOM 0 H GLU A 55 1.751 16.653 -2.795 1.00 71.15 H new ATOM 0 HA GLU A 55 2.642 14.123 -3.611 1.00 54.01 H new ATOM 0 HB2 GLU A 55 1.369 14.664 -1.528 1.00 42.45 H new ATOM 0 HB3 GLU A 55 -0.059 14.977 -2.494 1.00 42.45 H new ATOM 0 HG2 GLU A 55 -0.599 12.809 -2.439 1.00 10.51 H new ATOM 0 HG3 GLU A 55 0.905 12.392 -3.237 1.00 10.51 H new ATOM 888 N CYS A 56 -0.214 14.968 -5.059 1.00 50.12 N ATOM 889 CA CYS A 56 -1.028 14.760 -6.251 1.00 53.25 C ATOM 890 C CYS A 56 -1.106 16.035 -7.086 1.00 20.33 C ATOM 891 O CYS A 56 -0.500 17.051 -6.744 1.00 51.20 O ATOM 892 CB CYS A 56 -2.435 14.305 -5.861 1.00 12.54 C ATOM 893 SG CYS A 56 -2.554 12.550 -5.443 1.00 53.22 S ATOM 0 H CYS A 56 -0.655 15.544 -4.342 1.00 50.12 H new ATOM 0 HA CYS A 56 -0.556 13.982 -6.851 1.00 53.25 H new ATOM 0 HB2 CYS A 56 -2.772 14.894 -5.008 1.00 12.54 H new ATOM 0 HB3 CYS A 56 -3.116 14.518 -6.685 1.00 12.54 H new ATOM 0 HG CYS A 56 -3.781 12.262 -5.125 1.00 53.22 H new ATOM 899 N LEU A 57 -1.854 15.973 -8.182 1.00 2.11 N ATOM 900 CA LEU A 57 -2.010 17.122 -9.067 1.00 41.12 C ATOM 901 C LEU A 57 -3.284 17.894 -8.738 1.00 63.11 C ATOM 902 O LEU A 57 -4.163 17.391 -8.038 1.00 3.10 O ATOM 903 CB LEU A 57 -2.039 16.666 -10.527 1.00 31.21 C ATOM 904 CG LEU A 57 -3.259 15.847 -10.950 1.00 54.41 C ATOM 905 CD1 LEU A 57 -4.344 16.756 -11.507 1.00 73.13 C ATOM 906 CD2 LEU A 57 -2.866 14.793 -11.975 1.00 4.53 C ATOM 0 H LEU A 57 -2.362 15.140 -8.479 1.00 2.11 H new ATOM 0 HA LEU A 57 -1.157 17.784 -8.916 1.00 41.12 H new ATOM 0 HB2 LEU A 57 -1.980 17.549 -11.164 1.00 31.21 H new ATOM 0 HB3 LEU A 57 -1.144 16.074 -10.720 1.00 31.21 H new ATOM 0 HG LEU A 57 -3.654 15.339 -10.070 1.00 54.41 H new ATOM 0 HD11 LEU A 57 -5.205 16.156 -11.803 1.00 73.13 H new ATOM 0 HD12 LEU A 57 -4.646 17.472 -10.743 1.00 73.13 H new ATOM 0 HD13 LEU A 57 -3.960 17.292 -12.375 1.00 73.13 H new ATOM 0 HD21 LEU A 57 -3.747 14.220 -12.264 1.00 4.53 H new ATOM 0 HD22 LEU A 57 -2.445 15.280 -12.855 1.00 4.53 H new ATOM 0 HD23 LEU A 57 -2.124 14.123 -11.541 1.00 4.53 H new ATOM 918 N ASP A 58 -3.377 19.116 -9.249 1.00 51.44 N ATOM 919 CA ASP A 58 -4.545 19.957 -9.013 1.00 31.02 C ATOM 920 C ASP A 58 -4.849 20.821 -10.233 1.00 73.51 C ATOM 921 O ASP A 58 -4.152 20.750 -11.246 1.00 34.44 O ATOM 922 CB ASP A 58 -4.322 20.844 -7.787 1.00 44.54 C ATOM 923 CG ASP A 58 -5.055 20.335 -6.562 1.00 52.33 C ATOM 924 OD1 ASP A 58 -6.104 20.917 -6.214 1.00 74.23 O ATOM 925 OD2 ASP A 58 -4.581 19.355 -5.952 1.00 24.11 O ATOM 0 H ASP A 58 -2.658 19.547 -9.830 1.00 51.44 H new ATOM 0 HA ASP A 58 -5.400 19.306 -8.830 1.00 31.02 H new ATOM 0 HB2 ASP A 58 -3.255 20.899 -7.571 1.00 44.54 H new ATOM 0 HB3 ASP A 58 -4.655 21.858 -8.010 1.00 44.54 H new ATOM 930 N TYR A 59 -5.894 21.634 -10.130 1.00 11.12 N ATOM 931 CA TYR A 59 -6.293 22.509 -11.226 1.00 61.11 C ATOM 932 C TYR A 59 -5.792 23.932 -10.998 1.00 23.43 C ATOM 933 O TYR A 59 -4.970 24.443 -11.760 1.00 1.14 O ATOM 934 CB TYR A 59 -7.815 22.511 -11.377 1.00 70.42 C ATOM 935 CG TYR A 59 -8.396 21.146 -11.674 1.00 4.32 C ATOM 936 CD1 TYR A 59 -9.270 20.533 -10.784 1.00 44.52 C ATOM 937 CD2 TYR A 59 -8.070 20.470 -12.843 1.00 25.34 C ATOM 938 CE1 TYR A 59 -9.802 19.287 -11.050 1.00 71.25 C ATOM 939 CE2 TYR A 59 -8.598 19.224 -13.118 1.00 33.42 C ATOM 940 CZ TYR A 59 -9.464 18.636 -12.219 1.00 2.23 C ATOM 941 OH TYR A 59 -9.992 17.394 -12.489 1.00 5.35 O ATOM 0 H TYR A 59 -6.480 21.705 -9.299 1.00 11.12 H new ATOM 0 HA TYR A 59 -5.844 22.127 -12.143 1.00 61.11 H new ATOM 0 HB2 TYR A 59 -8.262 22.895 -10.460 1.00 70.42 H new ATOM 0 HB3 TYR A 59 -8.091 23.196 -12.178 1.00 70.42 H new ATOM 0 HD1 TYR A 59 -9.538 21.040 -9.869 1.00 44.52 H new ATOM 0 HD2 TYR A 59 -7.392 20.927 -13.549 1.00 25.34 H new ATOM 0 HE1 TYR A 59 -10.479 18.824 -10.347 1.00 71.25 H new ATOM 0 HE2 TYR A 59 -8.334 18.712 -14.032 1.00 33.42 H new ATOM 0 HH TYR A 59 -9.654 17.075 -13.352 1.00 5.35 H new ATOM 951 N LEU A 60 -6.292 24.566 -9.943 1.00 61.30 N ATOM 952 CA LEU A 60 -5.896 25.930 -9.612 1.00 4.04 C ATOM 953 C LEU A 60 -4.573 25.943 -8.851 1.00 54.53 C ATOM 954 O LEU A 60 -3.572 26.470 -9.336 1.00 51.12 O ATOM 955 CB LEU A 60 -6.983 26.610 -8.778 1.00 73.21 C ATOM 956 CG LEU A 60 -7.881 27.598 -9.524 1.00 1.14 C ATOM 957 CD1 LEU A 60 -9.347 27.284 -9.270 1.00 31.41 C ATOM 958 CD2 LEU A 60 -7.561 29.027 -9.109 1.00 65.22 C ATOM 0 H LEU A 60 -6.972 24.157 -9.302 1.00 61.30 H new ATOM 0 HA LEU A 60 -5.764 26.480 -10.544 1.00 4.04 H new ATOM 0 HB2 LEU A 60 -7.613 25.837 -8.339 1.00 73.21 H new ATOM 0 HB3 LEU A 60 -6.504 27.137 -7.953 1.00 73.21 H new ATOM 0 HG LEU A 60 -7.689 27.499 -10.592 1.00 1.14 H new ATOM 0 HD11 LEU A 60 -9.971 27.997 -9.809 1.00 31.41 H new ATOM 0 HD12 LEU A 60 -9.568 26.274 -9.616 1.00 31.41 H new ATOM 0 HD13 LEU A 60 -9.555 27.355 -8.202 1.00 31.41 H new ATOM 0 HD21 LEU A 60 -8.209 29.717 -9.650 1.00 65.22 H new ATOM 0 HD22 LEU A 60 -7.724 29.140 -8.037 1.00 65.22 H new ATOM 0 HD23 LEU A 60 -6.520 29.249 -9.343 1.00 65.22 H new TER 970 LEU A 60