USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 633 hydrogens (5 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 44 ASN : amide:sc= -4.58! C(o=-6.5!,f=-7!) USER MOD Set 1.2: A 45 ASN : amide:sc= -1.94 X(o=-6.5,f=-6.6) USER MOD Set 2.1: A 27 HIS : no HD1:sc=-0.000271 X(o=-0.00027,f=0.23) USER MOD Set 2.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ -134:sc= -1.85 (180deg=-4.68!) USER MOD Single : A 10 SER OG : rot -52:sc= 1.21 USER MOD Single : A 17 SER OG : rot 83:sc= 1.16 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0329 (180deg=-0.319) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -138:sc= 0.522 USER MOD Single : A 51 LYS NZ :NH3+ -158:sc= -0.497 (180deg=-1.31) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.356 F(o=-3.4,f=-0.36) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 167:sc= -0.021 (180deg=-0.312) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 158:sc= -1.7 (180deg=-3.31!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -101:sc= -0.279 (180deg=-1.17!) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 150:sc= -0.177 (180deg=-0.964) USER MOD Single : A 77 LYS NZ :NH3+ -160:sc= -0.0705 (180deg=-0.468) USER MOD Single : A 82 BME O1 : rot -25:sc= 0.318 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 3 -0.545 -11.713 2.919 1.00 0.00 N ATOM 2 CA ASN A 3 -0.548 -12.331 1.547 1.00 0.00 C ATOM 3 C ASN A 3 -0.808 -11.377 0.363 1.00 0.00 C ATOM 4 O ASN A 3 -1.948 -11.148 0.014 1.00 0.00 O ATOM 5 CB ASN A 3 -1.612 -13.453 1.529 1.00 0.00 C ATOM 6 CG ASN A 3 -1.327 -14.455 2.653 1.00 0.00 C ATOM 7 OD1 ASN A 3 -0.315 -15.126 2.664 1.00 0.00 O ATOM 8 ND2 ASN A 3 -2.195 -14.581 3.620 1.00 0.00 N ATOM 0 HA ASN A 3 0.468 -12.692 1.389 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.607 -13.026 1.654 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.602 -13.961 0.565 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.021 -15.240 4.379 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.047 -14.020 3.617 1.00 0.00 H new ATOM 15 N ALA A 4 0.268 -10.857 -0.186 1.00 0.00 N ATOM 16 CA ALA A 4 0.265 -9.908 -1.353 1.00 0.00 C ATOM 17 C ALA A 4 0.165 -8.475 -0.813 1.00 0.00 C ATOM 18 O ALA A 4 -0.920 -7.939 -0.697 1.00 0.00 O ATOM 19 CB ALA A 4 -0.932 -10.173 -2.330 1.00 0.00 C ATOM 0 H ALA A 4 1.207 -11.067 0.151 1.00 0.00 H new ATOM 0 HA ALA A 4 1.187 -10.057 -1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.891 -9.463 -3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.865 -11.188 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.873 -10.052 -1.794 1.00 0.00 H new ATOM 25 N PRO A 5 1.295 -7.883 -0.485 1.00 0.00 N ATOM 26 CA PRO A 5 1.356 -6.518 0.113 1.00 0.00 C ATOM 27 C PRO A 5 0.732 -5.506 -0.856 1.00 0.00 C ATOM 28 O PRO A 5 1.392 -5.010 -1.747 1.00 0.00 O ATOM 29 CB PRO A 5 2.852 -6.288 0.381 1.00 0.00 C ATOM 30 CG PRO A 5 3.429 -7.724 0.466 1.00 0.00 C ATOM 31 CD PRO A 5 2.661 -8.463 -0.639 1.00 0.00 C ATOM 0 HA PRO A 5 0.790 -6.404 1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.320 -5.714 -0.419 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.014 -5.735 1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.505 -7.739 0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.259 -8.171 1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.079 -8.273 -1.628 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.668 -9.543 -0.492 1.00 0.00 H new ATOM 39 N LYS A 6 -0.534 -5.242 -0.653 1.00 0.00 N ATOM 40 CA LYS A 6 -1.277 -4.283 -1.514 1.00 0.00 C ATOM 41 C LYS A 6 -0.508 -2.978 -1.606 1.00 0.00 C ATOM 42 O LYS A 6 0.314 -2.669 -0.764 1.00 0.00 O ATOM 43 CB LYS A 6 -2.677 -4.049 -0.908 1.00 0.00 C ATOM 44 CG LYS A 6 -3.519 -5.347 -1.028 1.00 0.00 C ATOM 45 CD LYS A 6 -4.890 -5.239 -0.295 1.00 0.00 C ATOM 46 CE LYS A 6 -5.794 -4.122 -0.874 1.00 0.00 C ATOM 47 NZ LYS A 6 -5.294 -2.773 -0.482 1.00 0.00 N ATOM 0 H LYS A 6 -1.092 -5.662 0.090 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.386 -4.688 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.587 -3.757 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.176 -3.230 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.690 -5.569 -2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.954 -6.182 -0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.410 -6.194 -0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.717 -5.047 0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.825 -4.201 -1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.815 -4.253 -0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.089 -2.191 -0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.595 -2.870 0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.849 -2.316 -1.303 1.00 0.00 H new ATOM 61 N ARG A 7 -0.818 -2.250 -2.640 1.00 0.00 N ATOM 62 CA ARG A 7 -0.132 -0.956 -2.855 1.00 0.00 C ATOM 63 C ARG A 7 -0.283 0.023 -1.658 1.00 0.00 C ATOM 64 O ARG A 7 -1.380 0.468 -1.385 1.00 0.00 O ATOM 65 CB ARG A 7 -0.695 -0.320 -4.156 1.00 0.00 C ATOM 66 CG ARG A 7 -0.582 -1.343 -5.321 1.00 0.00 C ATOM 67 CD ARG A 7 -0.930 -0.684 -6.663 1.00 0.00 C ATOM 68 NE ARG A 7 0.152 0.293 -6.985 1.00 0.00 N ATOM 69 CZ ARG A 7 0.912 0.094 -8.028 1.00 0.00 C ATOM 70 NH1 ARG A 7 0.479 0.447 -9.206 1.00 0.00 N ATOM 71 NH2 ARG A 7 2.083 -0.457 -7.852 1.00 0.00 N ATOM 0 H ARG A 7 -1.515 -2.497 -3.342 1.00 0.00 H new ATOM 0 HA ARG A 7 0.937 -1.147 -2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.736 -0.030 -4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.142 0.587 -4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.430 -1.745 -5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.252 -2.183 -5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.012 -1.436 -7.448 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.894 -0.180 -6.602 1.00 0.00 H new ATOM 0 HE ARG A 7 0.297 1.111 -6.394 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.443 0.873 -9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.062 0.298 -10.030 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.386 -0.722 -6.915 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.694 -0.622 -8.652 1.00 0.00 H new ATOM 85 N PRO A 8 0.810 0.330 -0.981 1.00 0.00 N ATOM 86 CA PRO A 8 0.821 1.252 0.200 1.00 0.00 C ATOM 87 C PRO A 8 0.727 2.726 -0.300 1.00 0.00 C ATOM 88 O PRO A 8 0.685 2.908 -1.500 1.00 0.00 O ATOM 89 CB PRO A 8 2.137 0.867 0.891 1.00 0.00 C ATOM 90 CG PRO A 8 3.075 0.582 -0.293 1.00 0.00 C ATOM 91 CD PRO A 8 2.184 -0.188 -1.278 1.00 0.00 C ATOM 0 HA PRO A 8 -0.013 1.168 0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.514 1.673 1.520 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.017 -0.007 1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.457 1.503 -0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.939 -0.008 0.012 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.470 0.003 -2.312 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.250 -1.265 -1.122 1.00 0.00 H new ATOM 99 N PRO A 9 0.688 3.715 0.584 1.00 0.00 N ATOM 100 CA PRO A 9 0.667 5.175 0.234 1.00 0.00 C ATOM 101 C PRO A 9 1.199 5.576 -1.157 1.00 0.00 C ATOM 102 O PRO A 9 2.151 5.003 -1.653 1.00 0.00 O ATOM 103 CB PRO A 9 1.426 5.783 1.400 1.00 0.00 C ATOM 104 CG PRO A 9 0.801 5.010 2.592 1.00 0.00 C ATOM 105 CD PRO A 9 0.669 3.550 2.071 1.00 0.00 C ATOM 0 HA PRO A 9 -0.352 5.545 0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.501 5.622 1.322 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.270 6.859 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.435 5.062 3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.169 5.423 2.870 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.491 2.923 2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.254 3.082 2.413 1.00 0.00 H new ATOM 113 N SER A 10 0.564 6.570 -1.728 1.00 0.00 N ATOM 114 CA SER A 10 0.962 7.064 -3.088 1.00 0.00 C ATOM 115 C SER A 10 1.584 8.473 -3.104 1.00 0.00 C ATOM 116 O SER A 10 1.631 9.069 -4.161 1.00 0.00 O ATOM 117 CB SER A 10 -0.326 7.000 -3.958 1.00 0.00 C ATOM 118 OG SER A 10 0.067 7.330 -5.282 1.00 0.00 O ATOM 0 H SER A 10 -0.221 7.067 -1.307 1.00 0.00 H new ATOM 0 HA SER A 10 1.761 6.433 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.770 6.005 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.078 7.699 -3.591 1.00 0.00 H new ATOM 0 HG SER A 10 0.570 8.171 -5.274 1.00 0.00 H new ATOM 124 N ALA A 11 2.031 8.945 -1.956 1.00 0.00 N ATOM 125 CA ALA A 11 2.673 10.297 -1.752 1.00 0.00 C ATOM 126 C ALA A 11 1.524 11.197 -1.323 1.00 0.00 C ATOM 127 O ALA A 11 1.532 11.887 -0.323 1.00 0.00 O ATOM 128 CB ALA A 11 3.281 10.851 -3.039 1.00 0.00 C ATOM 0 H ALA A 11 1.971 8.407 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 11 3.486 10.235 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.730 11.824 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.046 10.166 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.501 10.959 -3.793 1.00 0.00 H new ATOM 134 N PHE A 12 0.546 11.120 -2.183 1.00 0.00 N ATOM 135 CA PHE A 12 -0.736 11.851 -2.076 1.00 0.00 C ATOM 136 C PHE A 12 -1.280 11.524 -0.691 1.00 0.00 C ATOM 137 O PHE A 12 -1.833 12.373 -0.029 1.00 0.00 O ATOM 138 CB PHE A 12 -1.598 11.325 -3.233 1.00 0.00 C ATOM 139 CG PHE A 12 -3.051 11.841 -3.374 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.936 12.015 -2.318 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.500 12.113 -4.651 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.227 12.446 -2.557 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.787 12.541 -4.884 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.655 12.707 -3.833 1.00 0.00 C ATOM 0 H PHE A 12 0.598 10.532 -3.015 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.682 12.936 -2.162 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.076 11.551 -4.163 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.640 10.239 -3.146 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.614 11.813 -1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.826 11.987 -5.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.907 12.579 -1.729 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.114 12.746 -5.893 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.667 13.041 -4.010 1.00 0.00 H new ATOM 154 N PHE A 13 -1.099 10.297 -0.279 1.00 0.00 N ATOM 155 CA PHE A 13 -1.606 9.889 1.063 1.00 0.00 C ATOM 156 C PHE A 13 -1.147 10.859 2.174 1.00 0.00 C ATOM 157 O PHE A 13 -1.970 11.422 2.865 1.00 0.00 O ATOM 158 CB PHE A 13 -1.112 8.460 1.363 1.00 0.00 C ATOM 159 CG PHE A 13 -1.671 8.026 2.738 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.899 7.395 2.832 1.00 0.00 C ATOM 161 CD2 PHE A 13 -0.963 8.277 3.901 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.410 7.028 4.061 1.00 0.00 C ATOM 163 CE2 PHE A 13 -1.472 7.909 5.130 1.00 0.00 C ATOM 164 CZ PHE A 13 -2.696 7.283 5.212 1.00 0.00 C ATOM 0 H PHE A 13 -0.626 9.565 -0.809 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.695 9.918 1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.445 7.773 0.585 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.022 8.430 1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.463 7.188 1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.002 8.766 3.846 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.372 6.540 4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.909 8.112 6.029 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.094 6.993 6.173 1.00 0.00 H new ATOM 174 N LEU A 14 0.145 11.037 2.301 1.00 0.00 N ATOM 175 CA LEU A 14 0.712 11.941 3.343 1.00 0.00 C ATOM 176 C LEU A 14 0.047 13.310 3.419 1.00 0.00 C ATOM 177 O LEU A 14 -0.435 13.722 4.459 1.00 0.00 O ATOM 178 CB LEU A 14 2.237 12.187 3.105 1.00 0.00 C ATOM 179 CG LEU A 14 3.180 10.938 3.124 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.877 9.935 4.249 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.264 10.243 1.755 1.00 0.00 C ATOM 0 H LEU A 14 0.843 10.583 1.712 1.00 0.00 H new ATOM 0 HA LEU A 14 0.526 11.415 4.280 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.352 12.681 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.588 12.886 3.865 1.00 0.00 H new ATOM 0 HG LEU A 14 4.166 11.344 3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.576 9.100 4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.982 10.429 5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.858 9.564 4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.931 9.383 1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.271 9.909 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.650 10.943 1.014 1.00 0.00 H new ATOM 193 N PHE A 15 0.026 13.979 2.300 1.00 0.00 N ATOM 194 CA PHE A 15 -0.591 15.327 2.290 1.00 0.00 C ATOM 195 C PHE A 15 -2.133 15.254 2.420 1.00 0.00 C ATOM 196 O PHE A 15 -2.711 16.056 3.131 1.00 0.00 O ATOM 197 CB PHE A 15 -0.017 16.005 0.984 1.00 0.00 C ATOM 198 CG PHE A 15 -1.002 16.377 -0.098 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.530 15.389 -0.881 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.345 17.699 -0.309 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.400 15.708 -1.881 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.220 18.023 -1.313 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.744 17.028 -2.099 1.00 0.00 C ATOM 0 H PHE A 15 0.403 13.656 1.409 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.338 15.944 3.152 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.515 16.909 1.280 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.720 15.329 0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.259 14.358 -0.708 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.925 18.474 0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.820 14.930 -2.502 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.495 19.053 -1.484 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.431 17.279 -2.894 1.00 0.00 H new ATOM 213 N CYS A 16 -2.769 14.321 1.754 1.00 0.00 N ATOM 214 CA CYS A 16 -4.262 14.183 1.843 1.00 0.00 C ATOM 215 C CYS A 16 -4.659 14.006 3.316 1.00 0.00 C ATOM 216 O CYS A 16 -5.634 14.574 3.758 1.00 0.00 O ATOM 217 CB CYS A 16 -4.734 12.965 1.042 1.00 0.00 C ATOM 218 SG CYS A 16 -6.441 12.411 1.281 1.00 0.00 S ATOM 0 H CYS A 16 -2.315 13.640 1.145 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.729 15.077 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.598 13.187 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.074 12.131 1.280 1.00 0.00 H new ATOM 223 N SER A 17 -3.899 13.214 4.032 1.00 0.00 N ATOM 224 CA SER A 17 -4.191 12.980 5.478 1.00 0.00 C ATOM 225 C SER A 17 -4.208 14.349 6.187 1.00 0.00 C ATOM 226 O SER A 17 -5.064 14.634 7.003 1.00 0.00 O ATOM 227 CB SER A 17 -3.091 12.075 6.080 1.00 0.00 C ATOM 228 OG SER A 17 -3.147 10.886 5.305 1.00 0.00 O ATOM 0 H SER A 17 -3.084 12.717 3.673 1.00 0.00 H new ATOM 0 HA SER A 17 -5.154 12.486 5.606 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.110 12.546 6.015 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.277 11.871 7.134 1.00 0.00 H new ATOM 0 HG SER A 17 -2.640 11.012 4.476 1.00 0.00 H new ATOM 234 N GLU A 18 -3.233 15.144 5.817 1.00 0.00 N ATOM 235 CA GLU A 18 -3.054 16.521 6.374 1.00 0.00 C ATOM 236 C GLU A 18 -4.049 17.534 5.753 1.00 0.00 C ATOM 237 O GLU A 18 -4.080 18.695 6.118 1.00 0.00 O ATOM 238 CB GLU A 18 -1.602 16.926 6.082 1.00 0.00 C ATOM 239 CG GLU A 18 -1.257 18.288 6.703 1.00 0.00 C ATOM 240 CD GLU A 18 0.227 18.610 6.433 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.055 17.870 6.944 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.454 19.580 5.725 1.00 0.00 O ATOM 0 H GLU A 18 -2.529 14.884 5.126 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.259 16.524 7.445 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.926 16.166 6.474 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.445 16.967 5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.893 19.065 6.279 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.448 18.270 7.776 1.00 0.00 H new ATOM 249 N TYR A 19 -4.844 17.061 4.834 1.00 0.00 N ATOM 250 CA TYR A 19 -5.853 17.921 4.141 1.00 0.00 C ATOM 251 C TYR A 19 -7.267 17.702 4.632 1.00 0.00 C ATOM 252 O TYR A 19 -7.981 18.665 4.822 1.00 0.00 O ATOM 253 CB TYR A 19 -5.821 17.633 2.637 1.00 0.00 C ATOM 254 CG TYR A 19 -5.008 18.711 1.932 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.690 18.894 2.277 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.570 19.501 0.953 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.936 19.855 1.651 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.819 20.462 0.326 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.492 20.650 0.669 1.00 0.00 C ATOM 260 OH TYR A 19 -2.735 21.619 0.038 1.00 0.00 O ATOM 0 H TYR A 19 -4.838 16.089 4.524 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.581 18.953 4.362 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.382 16.652 2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.835 17.608 2.239 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.245 18.278 3.045 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.605 19.363 0.678 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.901 19.990 1.929 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.267 21.076 -0.441 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.286 22.083 -0.626 1.00 0.00 H new ATOM 270 N ARG A 20 -7.622 16.454 4.805 1.00 0.00 N ATOM 271 CA ARG A 20 -8.992 16.086 5.279 1.00 0.00 C ATOM 272 C ARG A 20 -9.687 17.197 6.089 1.00 0.00 C ATOM 273 O ARG A 20 -10.691 17.694 5.635 1.00 0.00 O ATOM 274 CB ARG A 20 -8.905 14.757 6.116 1.00 0.00 C ATOM 275 CG ARG A 20 -8.901 13.578 5.115 1.00 0.00 C ATOM 276 CD ARG A 20 -8.957 12.210 5.825 1.00 0.00 C ATOM 277 NE ARG A 20 -10.220 12.132 6.622 1.00 0.00 N ATOM 278 CZ ARG A 20 -10.216 11.613 7.822 1.00 0.00 C ATOM 279 NH1 ARG A 20 -9.557 12.197 8.782 1.00 0.00 N ATOM 280 NH2 ARG A 20 -10.887 10.509 8.006 1.00 0.00 N ATOM 0 H ARG A 20 -7.007 15.658 4.634 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.613 15.940 4.395 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.001 14.746 6.725 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.751 14.678 6.799 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.754 13.672 4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.003 13.629 4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.922 11.403 5.093 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.092 12.087 6.476 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.091 12.486 6.227 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.044 13.059 8.597 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.554 11.792 9.718 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.390 10.082 7.228 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.908 10.073 8.928 1.00 0.00 H new ATOM 294 N PRO A 21 -9.168 17.604 7.225 1.00 0.00 N ATOM 295 CA PRO A 21 -9.911 18.469 8.187 1.00 0.00 C ATOM 296 C PRO A 21 -10.079 19.917 7.672 1.00 0.00 C ATOM 297 O PRO A 21 -10.930 20.654 8.132 1.00 0.00 O ATOM 298 CB PRO A 21 -9.073 18.379 9.470 1.00 0.00 C ATOM 299 CG PRO A 21 -8.169 17.139 9.241 1.00 0.00 C ATOM 300 CD PRO A 21 -7.817 17.290 7.766 1.00 0.00 C ATOM 0 HA PRO A 21 -10.939 18.141 8.343 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.481 19.281 9.625 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.703 18.256 10.351 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.284 17.153 9.878 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.694 16.205 9.444 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.097 18.089 7.586 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.396 16.379 7.340 1.00 0.00 H new ATOM 308 N LYS A 22 -9.256 20.255 6.714 1.00 0.00 N ATOM 309 CA LYS A 22 -9.247 21.613 6.088 1.00 0.00 C ATOM 310 C LYS A 22 -10.220 21.722 4.903 1.00 0.00 C ATOM 311 O LYS A 22 -10.802 22.768 4.692 1.00 0.00 O ATOM 312 CB LYS A 22 -7.803 21.898 5.629 1.00 0.00 C ATOM 313 CG LYS A 22 -7.639 23.354 5.134 1.00 0.00 C ATOM 314 CD LYS A 22 -6.202 23.530 4.588 1.00 0.00 C ATOM 315 CE LYS A 22 -5.965 24.993 4.166 1.00 0.00 C ATOM 316 NZ LYS A 22 -6.024 25.893 5.354 1.00 0.00 N ATOM 0 H LYS A 22 -8.561 19.618 6.324 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.582 22.348 6.820 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.115 21.714 6.455 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.532 21.209 4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.369 23.573 4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.822 24.054 5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.478 23.243 5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.046 22.869 3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.994 25.085 3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.717 25.294 3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.604 26.813 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.015 26.029 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.494 25.465 6.140 1.00 0.00 H new ATOM 330 N ILE A 23 -10.388 20.651 4.170 1.00 0.00 N ATOM 331 CA ILE A 23 -11.313 20.692 2.993 1.00 0.00 C ATOM 332 C ILE A 23 -12.684 20.205 3.418 1.00 0.00 C ATOM 333 O ILE A 23 -13.682 20.436 2.767 1.00 0.00 O ATOM 334 CB ILE A 23 -10.747 19.806 1.858 1.00 0.00 C ATOM 335 CG1 ILE A 23 -10.079 18.529 2.407 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.704 20.642 1.090 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.858 17.546 1.270 1.00 0.00 C ATOM 0 H ILE A 23 -9.929 19.755 4.332 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.401 21.714 2.624 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.564 19.491 1.209 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.128 18.777 2.878 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.707 18.078 3.175 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.284 20.045 0.280 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.182 21.530 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.907 20.943 1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.386 16.643 1.657 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.817 17.290 0.819 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.213 17.999 0.518 1.00 0.00 H new ATOM 349 N LYS A 24 -12.652 19.533 4.527 1.00 0.00 N ATOM 350 CA LYS A 24 -13.859 18.965 5.165 1.00 0.00 C ATOM 351 C LYS A 24 -14.433 20.078 6.053 1.00 0.00 C ATOM 352 O LYS A 24 -15.622 20.131 6.293 1.00 0.00 O ATOM 353 CB LYS A 24 -13.406 17.768 5.971 1.00 0.00 C ATOM 354 CG LYS A 24 -14.607 17.075 6.662 1.00 0.00 C ATOM 355 CD LYS A 24 -14.208 15.682 7.209 1.00 0.00 C ATOM 356 CE LYS A 24 -13.078 15.765 8.256 1.00 0.00 C ATOM 357 NZ LYS A 24 -12.744 14.392 8.729 1.00 0.00 N ATOM 0 H LYS A 24 -11.791 19.347 5.041 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.625 18.637 4.463 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.898 17.058 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.683 18.084 6.723 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.970 17.699 7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.427 16.969 5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.081 15.206 7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -13.888 15.048 6.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.197 16.237 7.821 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.390 16.386 9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.982 14.444 9.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.586 13.959 9.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.430 13.814 7.923 1.00 0.00 H new ATOM 371 N GLY A 25 -13.549 20.938 6.506 1.00 0.00 N ATOM 372 CA GLY A 25 -13.961 22.076 7.381 1.00 0.00 C ATOM 373 C GLY A 25 -14.646 23.121 6.496 1.00 0.00 C ATOM 374 O GLY A 25 -15.626 23.731 6.877 1.00 0.00 O ATOM 0 H GLY A 25 -12.550 20.896 6.303 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.640 21.732 8.161 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.094 22.508 7.881 1.00 0.00 H new ATOM 378 N GLU A 26 -14.085 23.277 5.326 1.00 0.00 N ATOM 379 CA GLU A 26 -14.605 24.243 4.319 1.00 0.00 C ATOM 380 C GLU A 26 -15.785 23.635 3.562 1.00 0.00 C ATOM 381 O GLU A 26 -16.809 24.266 3.382 1.00 0.00 O ATOM 382 CB GLU A 26 -13.488 24.573 3.330 1.00 0.00 C ATOM 383 CG GLU A 26 -12.344 25.298 4.055 1.00 0.00 C ATOM 384 CD GLU A 26 -12.750 26.750 4.376 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.943 27.486 3.421 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.845 27.042 5.557 1.00 0.00 O ATOM 0 H GLU A 26 -13.262 22.757 5.020 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.940 25.147 4.827 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.116 23.658 2.870 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.875 25.199 2.526 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.096 24.770 4.976 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.449 25.292 3.433 1.00 0.00 H new ATOM 393 N HIS A 27 -15.585 22.412 3.148 1.00 0.00 N ATOM 394 CA HIS A 27 -16.617 21.653 2.381 1.00 0.00 C ATOM 395 C HIS A 27 -16.942 20.319 3.079 1.00 0.00 C ATOM 396 O HIS A 27 -16.476 19.270 2.675 1.00 0.00 O ATOM 397 CB HIS A 27 -16.066 21.418 0.958 1.00 0.00 C ATOM 398 CG HIS A 27 -15.497 22.735 0.422 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.193 23.773 0.096 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.186 23.108 0.182 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.401 24.712 -0.314 1.00 0.00 C ATOM 402 NE2 HIS A 27 -14.144 24.343 -0.276 1.00 0.00 N ATOM 0 H HIS A 27 -14.723 21.892 3.315 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.547 22.220 2.331 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.291 20.652 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.858 21.055 0.303 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.324 22.479 0.346 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.736 25.683 -0.647 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.322 24.887 -0.540 1.00 0.00 H new ATOM 410 N PRO A 28 -17.742 20.391 4.117 1.00 0.00 N ATOM 411 CA PRO A 28 -18.344 19.190 4.761 1.00 0.00 C ATOM 412 C PRO A 28 -19.517 18.639 3.919 1.00 0.00 C ATOM 413 O PRO A 28 -20.531 18.229 4.451 1.00 0.00 O ATOM 414 CB PRO A 28 -18.749 19.715 6.141 1.00 0.00 C ATOM 415 CG PRO A 28 -19.219 21.157 5.804 1.00 0.00 C ATOM 416 CD PRO A 28 -18.147 21.651 4.802 1.00 0.00 C ATOM 0 HA PRO A 28 -17.675 18.334 4.843 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.545 19.119 6.588 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -17.914 19.710 6.842 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.216 21.163 5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.260 21.786 6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.552 22.382 4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.307 22.126 5.308 1.00 0.00 H new ATOM 424 N GLY A 29 -19.326 18.654 2.621 1.00 0.00 N ATOM 425 CA GLY A 29 -20.353 18.157 1.663 1.00 0.00 C ATOM 426 C GLY A 29 -19.713 17.385 0.501 1.00 0.00 C ATOM 427 O GLY A 29 -20.344 17.211 -0.523 1.00 0.00 O ATOM 0 H GLY A 29 -18.475 19.001 2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.057 17.510 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.924 18.999 1.271 1.00 0.00 H new ATOM 431 N LEU A 30 -18.491 16.944 0.685 1.00 0.00 N ATOM 432 CA LEU A 30 -17.773 16.181 -0.373 1.00 0.00 C ATOM 433 C LEU A 30 -17.794 14.677 -0.043 1.00 0.00 C ATOM 434 O LEU A 30 -18.041 14.279 1.079 1.00 0.00 O ATOM 435 CB LEU A 30 -16.299 16.655 -0.448 1.00 0.00 C ATOM 436 CG LEU A 30 -16.125 18.176 -0.673 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.636 18.485 -0.957 1.00 0.00 C ATOM 438 CD2 LEU A 30 -17.021 18.753 -1.799 1.00 0.00 C ATOM 0 H LEU A 30 -17.955 17.086 1.541 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.269 16.354 -1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.794 16.377 0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.800 16.121 -1.257 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.451 18.669 0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.511 19.556 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.031 18.171 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.316 17.946 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.841 19.824 -1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.784 18.259 -2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.069 18.582 -1.553 1.00 0.00 H new ATOM 450 N SER A 31 -17.527 13.902 -1.061 1.00 0.00 N ATOM 451 CA SER A 31 -17.485 12.413 -0.973 1.00 0.00 C ATOM 452 C SER A 31 -16.034 11.990 -1.203 1.00 0.00 C ATOM 453 O SER A 31 -15.187 12.827 -1.426 1.00 0.00 O ATOM 454 CB SER A 31 -18.376 11.816 -2.063 1.00 0.00 C ATOM 455 OG SER A 31 -19.654 12.379 -1.807 1.00 0.00 O ATOM 0 H SER A 31 -17.327 14.261 -1.995 1.00 0.00 H new ATOM 0 HA SER A 31 -17.841 12.065 -0.003 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.017 12.076 -3.059 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.401 10.728 -2.007 1.00 0.00 H new ATOM 0 HG SER A 31 -20.296 12.047 -2.469 1.00 0.00 H new ATOM 461 N ILE A 32 -15.773 10.712 -1.156 1.00 0.00 N ATOM 462 CA ILE A 32 -14.381 10.191 -1.373 1.00 0.00 C ATOM 463 C ILE A 32 -13.950 10.421 -2.841 1.00 0.00 C ATOM 464 O ILE A 32 -12.843 10.130 -3.244 1.00 0.00 O ATOM 465 CB ILE A 32 -14.425 8.696 -0.995 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.086 8.166 -0.412 1.00 0.00 C ATOM 467 CG2 ILE A 32 -14.903 7.801 -2.176 1.00 0.00 C ATOM 468 CD1 ILE A 32 -11.851 8.342 -1.321 1.00 0.00 C ATOM 0 H ILE A 32 -16.472 9.992 -0.974 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.642 10.708 -0.762 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.165 8.629 -0.198 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -12.895 8.674 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.202 7.106 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -14.917 6.758 -1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -15.906 8.102 -2.478 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.221 7.916 -3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -10.970 7.940 -0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.010 7.809 -2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -11.699 9.401 -1.527 1.00 0.00 H new ATOM 480 N GLY A 33 -14.872 10.945 -3.590 1.00 0.00 N ATOM 481 CA GLY A 33 -14.642 11.242 -5.034 1.00 0.00 C ATOM 482 C GLY A 33 -14.499 12.749 -5.253 1.00 0.00 C ATOM 483 O GLY A 33 -14.064 13.178 -6.301 1.00 0.00 O ATOM 0 H GLY A 33 -15.804 11.188 -3.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.743 10.731 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.472 10.859 -5.627 1.00 0.00 H new ATOM 487 N ASP A 34 -14.856 13.509 -4.250 1.00 0.00 N ATOM 488 CA ASP A 34 -14.779 15.000 -4.318 1.00 0.00 C ATOM 489 C ASP A 34 -13.550 15.431 -3.536 1.00 0.00 C ATOM 490 O ASP A 34 -12.776 16.251 -3.975 1.00 0.00 O ATOM 491 CB ASP A 34 -16.051 15.570 -3.699 1.00 0.00 C ATOM 492 CG ASP A 34 -17.290 15.236 -4.546 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.605 14.059 -4.611 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.853 16.176 -5.081 1.00 0.00 O ATOM 0 H ASP A 34 -15.207 13.148 -3.363 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.698 15.361 -5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.178 15.170 -2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.956 16.652 -3.602 1.00 0.00 H new ATOM 499 N VAL A 35 -13.412 14.847 -2.383 1.00 0.00 N ATOM 500 CA VAL A 35 -12.271 15.116 -1.466 1.00 0.00 C ATOM 501 C VAL A 35 -10.999 14.678 -2.200 1.00 0.00 C ATOM 502 O VAL A 35 -9.931 15.225 -2.012 1.00 0.00 O ATOM 503 CB VAL A 35 -12.494 14.281 -0.180 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.261 14.274 0.738 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.690 14.827 0.621 1.00 0.00 C ATOM 0 H VAL A 35 -14.075 14.161 -2.022 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.187 16.167 -1.189 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.688 13.260 -0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.471 13.675 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.412 13.847 0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.025 15.295 1.038 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.830 14.227 1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.498 15.862 0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.590 14.779 0.009 1.00 0.00 H new ATOM 515 N ALA A 36 -11.195 13.699 -3.044 1.00 0.00 N ATOM 516 CA ALA A 36 -10.094 13.121 -3.835 1.00 0.00 C ATOM 517 C ALA A 36 -9.887 13.892 -5.113 1.00 0.00 C ATOM 518 O ALA A 36 -8.761 14.112 -5.504 1.00 0.00 O ATOM 519 CB ALA A 36 -10.454 11.678 -4.116 1.00 0.00 C ATOM 0 H ALA A 36 -12.105 13.271 -3.215 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.155 13.176 -3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.661 11.213 -4.702 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.571 11.142 -3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.389 11.638 -4.675 1.00 0.00 H new ATOM 525 N LYS A 37 -10.964 14.285 -5.736 1.00 0.00 N ATOM 526 CA LYS A 37 -10.799 15.046 -6.996 1.00 0.00 C ATOM 527 C LYS A 37 -10.310 16.484 -6.728 1.00 0.00 C ATOM 528 O LYS A 37 -9.598 17.046 -7.534 1.00 0.00 O ATOM 529 CB LYS A 37 -12.146 15.068 -7.718 1.00 0.00 C ATOM 530 CG LYS A 37 -11.896 15.491 -9.153 1.00 0.00 C ATOM 531 CD LYS A 37 -13.223 15.672 -9.908 1.00 0.00 C ATOM 532 CE LYS A 37 -12.910 15.950 -11.392 1.00 0.00 C ATOM 533 NZ LYS A 37 -14.163 16.234 -12.146 1.00 0.00 N ATOM 0 H LYS A 37 -11.924 14.116 -5.435 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.043 14.561 -7.614 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.613 14.084 -7.686 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.830 15.761 -7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.333 16.424 -9.169 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.285 14.742 -9.657 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.838 14.777 -9.812 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.792 16.497 -9.480 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.230 16.798 -11.473 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.402 15.091 -11.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.934 16.419 -13.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.799 15.414 -12.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.632 17.068 -11.738 1.00 0.00 H new ATOM 547 N LYS A 38 -10.688 17.041 -5.609 1.00 0.00 N ATOM 548 CA LYS A 38 -10.270 18.425 -5.268 1.00 0.00 C ATOM 549 C LYS A 38 -8.835 18.450 -4.756 1.00 0.00 C ATOM 550 O LYS A 38 -8.037 19.204 -5.279 1.00 0.00 O ATOM 551 CB LYS A 38 -11.231 18.979 -4.198 1.00 0.00 C ATOM 552 CG LYS A 38 -10.769 20.398 -3.768 1.00 0.00 C ATOM 553 CD LYS A 38 -11.840 21.097 -2.908 1.00 0.00 C ATOM 554 CE LYS A 38 -13.044 21.493 -3.788 1.00 0.00 C ATOM 555 NZ LYS A 38 -14.042 22.250 -2.982 1.00 0.00 N ATOM 0 H LYS A 38 -11.276 16.587 -4.910 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.311 19.046 -6.163 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.246 19.020 -4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.251 18.315 -3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.838 20.325 -3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.561 20.999 -4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.166 20.433 -2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.417 21.983 -2.435 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.706 22.101 -4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.507 20.600 -4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.848 22.512 -3.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.375 21.656 -2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.600 23.111 -2.602 1.00 0.00 H new ATOM 569 N LEU A 39 -8.506 17.642 -3.778 1.00 0.00 N ATOM 570 CA LEU A 39 -7.106 17.689 -3.291 1.00 0.00 C ATOM 571 C LEU A 39 -6.248 16.923 -4.289 1.00 0.00 C ATOM 572 O LEU A 39 -5.096 17.254 -4.461 1.00 0.00 O ATOM 573 CB LEU A 39 -7.158 17.122 -1.851 1.00 0.00 C ATOM 574 CG LEU A 39 -6.856 15.656 -1.701 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.347 15.515 -1.636 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.437 15.154 -0.351 1.00 0.00 C ATOM 0 H LEU A 39 -9.125 16.977 -3.314 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.651 18.678 -3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.452 17.681 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.152 17.310 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.283 15.088 -2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.084 14.463 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.905 15.906 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.966 16.075 -0.782 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.222 14.092 -0.235 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.982 15.708 0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.516 15.309 -0.339 1.00 0.00 H new ATOM 588 N GLY A 40 -6.792 15.928 -4.944 1.00 0.00 N ATOM 589 CA GLY A 40 -5.955 15.181 -5.932 1.00 0.00 C ATOM 590 C GLY A 40 -5.445 16.162 -6.978 1.00 0.00 C ATOM 591 O GLY A 40 -4.324 16.062 -7.439 1.00 0.00 O ATOM 0 H GLY A 40 -7.755 15.606 -4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.119 14.696 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.542 14.394 -6.406 1.00 0.00 H new ATOM 595 N GLU A 41 -6.287 17.101 -7.327 1.00 0.00 N ATOM 596 CA GLU A 41 -5.862 18.100 -8.333 1.00 0.00 C ATOM 597 C GLU A 41 -4.680 18.844 -7.748 1.00 0.00 C ATOM 598 O GLU A 41 -3.627 18.891 -8.348 1.00 0.00 O ATOM 599 CB GLU A 41 -6.965 19.086 -8.603 1.00 0.00 C ATOM 600 CG GLU A 41 -7.957 18.538 -9.654 1.00 0.00 C ATOM 601 CD GLU A 41 -7.252 18.395 -11.018 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.808 19.413 -11.526 1.00 0.00 O ATOM 603 OE2 GLU A 41 -7.194 17.267 -11.478 1.00 0.00 O ATOM 0 H GLU A 41 -7.233 17.213 -6.962 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.609 17.602 -9.269 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.496 19.305 -7.677 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.539 20.025 -8.956 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.344 17.571 -9.332 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.811 19.209 -9.745 1.00 0.00 H new ATOM 610 N MET A 42 -4.917 19.390 -6.575 1.00 0.00 N ATOM 611 CA MET A 42 -3.858 20.164 -5.853 1.00 0.00 C ATOM 612 C MET A 42 -2.531 19.437 -5.990 1.00 0.00 C ATOM 613 O MET A 42 -1.551 19.971 -6.458 1.00 0.00 O ATOM 614 CB MET A 42 -4.209 20.261 -4.394 1.00 0.00 C ATOM 615 CG MET A 42 -5.529 21.031 -4.205 1.00 0.00 C ATOM 616 SD MET A 42 -5.538 22.807 -4.564 1.00 0.00 S ATOM 617 CE MET A 42 -6.957 22.863 -5.690 1.00 0.00 C ATOM 0 H MET A 42 -5.809 19.330 -6.084 1.00 0.00 H new ATOM 0 HA MET A 42 -3.786 21.164 -6.280 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.301 19.261 -3.969 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.407 20.765 -3.854 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.284 20.559 -4.835 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.848 20.898 -3.171 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.119 23.889 -6.021 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.760 22.230 -6.555 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.847 22.504 -5.172 1.00 0.00 H new ATOM 627 N TRP A 43 -2.589 18.210 -5.551 1.00 0.00 N ATOM 628 CA TRP A 43 -1.450 17.277 -5.569 1.00 0.00 C ATOM 629 C TRP A 43 -0.759 17.292 -6.918 1.00 0.00 C ATOM 630 O TRP A 43 0.411 17.603 -6.996 1.00 0.00 O ATOM 631 CB TRP A 43 -1.964 15.863 -5.264 1.00 0.00 C ATOM 632 CG TRP A 43 -0.775 14.911 -5.279 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.577 13.959 -6.217 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.238 14.885 -4.391 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.552 13.410 -5.845 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.130 13.888 -4.757 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.482 15.647 -3.257 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.263 13.657 -3.991 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.617 15.414 -2.483 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.510 14.416 -2.852 1.00 0.00 C ATOM 0 H TRP A 43 -3.438 17.803 -5.159 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.726 17.585 -4.815 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.458 15.839 -4.293 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.704 15.559 -6.005 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.198 13.712 -7.065 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.969 12.644 -6.374 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.211 16.425 -2.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.958 12.883 -4.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.802 16.007 -1.600 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.392 14.230 -2.257 1.00 0.00 H new ATOM 651 N ASN A 44 -1.516 16.978 -7.945 1.00 0.00 N ATOM 652 CA ASN A 44 -0.873 16.958 -9.295 1.00 0.00 C ATOM 653 C ASN A 44 -0.200 18.286 -9.672 1.00 0.00 C ATOM 654 O ASN A 44 0.628 18.313 -10.564 1.00 0.00 O ATOM 655 CB ASN A 44 -1.924 16.551 -10.406 1.00 0.00 C ATOM 656 CG ASN A 44 -2.994 17.585 -10.795 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.732 18.751 -11.025 1.00 0.00 O ATOM 658 ND2 ASN A 44 -4.227 17.170 -10.890 1.00 0.00 N ATOM 0 H ASN A 44 -2.508 16.744 -7.911 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.082 16.210 -9.241 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.372 16.285 -11.308 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.436 15.650 -10.068 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.965 17.822 -11.156 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.453 16.194 -10.698 1.00 0.00 H new ATOM 665 N ASN A 45 -0.586 19.334 -8.982 1.00 0.00 N ATOM 666 CA ASN A 45 -0.013 20.696 -9.223 1.00 0.00 C ATOM 667 C ASN A 45 0.458 21.369 -7.901 1.00 0.00 C ATOM 668 O ASN A 45 0.323 22.573 -7.759 1.00 0.00 O ATOM 669 CB ASN A 45 -1.106 21.556 -9.925 1.00 0.00 C ATOM 670 CG ASN A 45 -2.353 21.717 -9.026 1.00 0.00 C ATOM 671 OD1 ASN A 45 -2.296 22.282 -7.953 1.00 0.00 O ATOM 672 ND2 ASN A 45 -3.500 21.238 -9.412 1.00 0.00 N ATOM 0 H ASN A 45 -1.291 19.300 -8.245 1.00 0.00 H new ATOM 0 HA ASN A 45 0.871 20.612 -9.856 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.700 22.538 -10.167 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.391 21.088 -10.867 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.322 21.342 -8.817 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.577 20.759 -10.309 1.00 0.00 H new ATOM 679 N THR A 46 1.013 20.619 -6.969 1.00 0.00 N ATOM 680 CA THR A 46 1.462 21.272 -5.688 1.00 0.00 C ATOM 681 C THR A 46 2.736 22.074 -5.971 1.00 0.00 C ATOM 682 O THR A 46 2.907 23.168 -5.469 1.00 0.00 O ATOM 683 CB THR A 46 1.722 20.168 -4.587 1.00 0.00 C ATOM 684 OG1 THR A 46 2.117 20.912 -3.441 1.00 0.00 O ATOM 685 CG2 THR A 46 2.932 19.240 -4.836 1.00 0.00 C ATOM 0 H THR A 46 1.171 19.613 -7.035 1.00 0.00 H new ATOM 0 HA THR A 46 0.690 21.945 -5.314 1.00 0.00 H new ATOM 0 HB THR A 46 0.827 19.548 -4.535 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.868 20.461 -3.001 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.015 18.523 -4.019 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.793 18.705 -5.776 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.843 19.836 -4.889 1.00 0.00 H new ATOM 693 N ALA A 47 3.566 21.471 -6.779 1.00 0.00 N ATOM 694 CA ALA A 47 4.872 22.054 -7.207 1.00 0.00 C ATOM 695 C ALA A 47 5.652 20.965 -7.936 1.00 0.00 C ATOM 696 O ALA A 47 6.100 21.174 -9.046 1.00 0.00 O ATOM 697 CB ALA A 47 5.730 22.517 -5.997 1.00 0.00 C ATOM 0 H ALA A 47 3.381 20.551 -7.179 1.00 0.00 H new ATOM 0 HA ALA A 47 4.669 22.920 -7.837 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.671 22.934 -6.356 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.187 23.277 -5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.935 21.665 -5.349 1.00 0.00 H new ATOM 703 N ALA A 48 5.762 19.854 -7.246 1.00 0.00 N ATOM 704 CA ALA A 48 6.479 18.602 -7.674 1.00 0.00 C ATOM 705 C ALA A 48 7.696 18.633 -6.751 1.00 0.00 C ATOM 706 O ALA A 48 8.143 17.627 -6.234 1.00 0.00 O ATOM 707 CB ALA A 48 6.957 18.631 -9.144 1.00 0.00 C ATOM 0 H ALA A 48 5.345 19.759 -6.320 1.00 0.00 H new ATOM 0 HA ALA A 48 5.842 17.720 -7.611 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.465 17.696 -9.380 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.098 18.754 -9.804 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.646 19.464 -9.286 1.00 0.00 H new ATOM 713 N ASP A 49 8.176 19.842 -6.574 1.00 0.00 N ATOM 714 CA ASP A 49 9.351 20.097 -5.706 1.00 0.00 C ATOM 715 C ASP A 49 8.844 20.297 -4.263 1.00 0.00 C ATOM 716 O ASP A 49 9.600 20.655 -3.381 1.00 0.00 O ATOM 717 CB ASP A 49 10.080 21.359 -6.225 1.00 0.00 C ATOM 718 CG ASP A 49 11.028 20.982 -7.380 1.00 0.00 C ATOM 719 OD1 ASP A 49 10.528 20.481 -8.375 1.00 0.00 O ATOM 720 OD2 ASP A 49 12.210 21.219 -7.195 1.00 0.00 O ATOM 0 H ASP A 49 7.786 20.678 -7.010 1.00 0.00 H new ATOM 0 HA ASP A 49 10.052 19.263 -5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.352 22.095 -6.566 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.645 21.821 -5.416 1.00 0.00 H new ATOM 725 N ASP A 50 7.565 20.050 -4.083 1.00 0.00 N ATOM 726 CA ASP A 50 6.900 20.183 -2.751 1.00 0.00 C ATOM 727 C ASP A 50 6.345 18.795 -2.400 1.00 0.00 C ATOM 728 O ASP A 50 5.850 18.568 -1.314 1.00 0.00 O ATOM 729 CB ASP A 50 5.750 21.199 -2.835 1.00 0.00 C ATOM 730 CG ASP A 50 5.074 21.328 -1.458 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.736 21.831 -0.565 1.00 0.00 O ATOM 732 OD2 ASP A 50 3.932 20.908 -1.369 1.00 0.00 O ATOM 0 H ASP A 50 6.939 19.753 -4.831 1.00 0.00 H new ATOM 0 HA ASP A 50 7.602 20.533 -1.994 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.130 22.168 -3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.022 20.879 -3.580 1.00 0.00 H new ATOM 737 N LYS A 51 6.456 17.904 -3.354 1.00 0.00 N ATOM 738 CA LYS A 51 5.978 16.509 -3.182 1.00 0.00 C ATOM 739 C LYS A 51 7.193 15.822 -2.606 1.00 0.00 C ATOM 740 O LYS A 51 7.077 15.204 -1.576 1.00 0.00 O ATOM 741 CB LYS A 51 5.646 15.832 -4.511 1.00 0.00 C ATOM 742 CG LYS A 51 4.456 16.478 -5.185 1.00 0.00 C ATOM 743 CD LYS A 51 4.080 15.589 -6.377 1.00 0.00 C ATOM 744 CE LYS A 51 2.847 16.147 -7.073 1.00 0.00 C ATOM 745 NZ LYS A 51 3.160 17.365 -7.871 1.00 0.00 N ATOM 0 H LYS A 51 6.870 18.097 -4.266 1.00 0.00 H new ATOM 0 HA LYS A 51 5.071 16.468 -2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.511 15.884 -5.172 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.438 14.776 -4.340 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.620 16.566 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.702 17.486 -5.518 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.912 15.537 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.886 14.572 -6.036 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.423 15.384 -7.727 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.088 16.387 -6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.291 17.918 -8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.858 17.944 -7.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.550 17.085 -8.794 1.00 0.00 H new ATOM 759 N GLN A 52 8.299 15.949 -3.298 1.00 0.00 N ATOM 760 CA GLN A 52 9.608 15.350 -2.888 1.00 0.00 C ATOM 761 C GLN A 52 9.708 14.972 -1.388 1.00 0.00 C ATOM 762 O GLN A 52 9.993 13.828 -1.115 1.00 0.00 O ATOM 763 CB GLN A 52 10.717 16.373 -3.305 1.00 0.00 C ATOM 764 CG GLN A 52 11.823 15.679 -4.140 1.00 0.00 C ATOM 765 CD GLN A 52 11.293 15.106 -5.474 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.025 15.179 -5.785 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.050 14.571 -6.258 1.00 0.00 N flip ATOM 0 H GLN A 52 8.348 16.470 -4.174 1.00 0.00 H new ATOM 0 HA GLN A 52 9.728 14.392 -3.394 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.272 17.182 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.156 16.823 -2.414 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.619 16.395 -4.347 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.264 14.873 -3.553 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.044 14.501 -6.040 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.692 14.192 -7.135 1.00 0.00 H new ATOM 776 N PRO A 53 9.480 15.885 -0.462 1.00 0.00 N ATOM 777 CA PRO A 53 9.347 15.562 0.997 1.00 0.00 C ATOM 778 C PRO A 53 8.419 14.363 1.299 1.00 0.00 C ATOM 779 O PRO A 53 8.830 13.379 1.882 1.00 0.00 O ATOM 780 CB PRO A 53 8.856 16.884 1.627 1.00 0.00 C ATOM 781 CG PRO A 53 8.287 17.673 0.422 1.00 0.00 C ATOM 782 CD PRO A 53 9.292 17.347 -0.686 1.00 0.00 C ATOM 0 HA PRO A 53 10.294 15.225 1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.094 16.708 2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.670 17.424 2.111 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.278 17.350 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.237 18.743 0.624 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.900 17.567 -1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.222 17.906 -0.579 1.00 0.00 H new ATOM 790 N TYR A 54 7.188 14.499 0.871 1.00 0.00 N ATOM 791 CA TYR A 54 6.150 13.433 1.077 1.00 0.00 C ATOM 792 C TYR A 54 6.551 12.205 0.266 1.00 0.00 C ATOM 793 O TYR A 54 6.610 11.096 0.761 1.00 0.00 O ATOM 794 CB TYR A 54 4.773 13.936 0.586 1.00 0.00 C ATOM 795 CG TYR A 54 4.207 15.067 1.463 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.059 14.907 2.828 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.819 16.265 0.892 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.533 15.918 3.603 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.295 17.280 1.669 1.00 0.00 C ATOM 800 CZ TYR A 54 3.147 17.113 3.032 1.00 0.00 C ATOM 801 OH TYR A 54 2.615 18.123 3.811 1.00 0.00 O ATOM 0 H TYR A 54 6.848 15.323 0.375 1.00 0.00 H new ATOM 0 HA TYR A 54 6.082 13.186 2.136 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.865 14.289 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.069 13.104 0.575 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.359 13.979 3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.927 16.409 -0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.422 15.773 4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 54 2.999 18.210 1.207 1.00 0.00 H new ATOM 0 HH TYR A 54 2.399 18.893 3.245 1.00 0.00 H new ATOM 811 N GLU A 55 6.806 12.475 -0.984 1.00 0.00 N ATOM 812 CA GLU A 55 7.217 11.426 -1.953 1.00 0.00 C ATOM 813 C GLU A 55 8.283 10.485 -1.379 1.00 0.00 C ATOM 814 O GLU A 55 8.045 9.303 -1.270 1.00 0.00 O ATOM 815 CB GLU A 55 7.727 12.150 -3.219 1.00 0.00 C ATOM 816 CG GLU A 55 6.947 11.648 -4.440 1.00 0.00 C ATOM 817 CD GLU A 55 7.480 12.325 -5.718 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.375 13.540 -5.787 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.970 11.587 -6.558 1.00 0.00 O ATOM 0 H GLU A 55 6.744 13.411 -1.384 1.00 0.00 H new ATOM 0 HA GLU A 55 6.365 10.788 -2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.602 13.227 -3.111 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.793 11.965 -3.353 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.044 10.566 -4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.886 11.865 -4.319 1.00 0.00 H new ATOM 826 N LYS A 56 9.423 11.030 -1.034 1.00 0.00 N ATOM 827 CA LYS A 56 10.547 10.229 -0.459 1.00 0.00 C ATOM 828 C LYS A 56 10.102 9.173 0.562 1.00 0.00 C ATOM 829 O LYS A 56 10.702 8.119 0.646 1.00 0.00 O ATOM 830 CB LYS A 56 11.567 11.213 0.194 1.00 0.00 C ATOM 831 CG LYS A 56 12.837 11.251 -0.694 1.00 0.00 C ATOM 832 CD LYS A 56 13.864 12.304 -0.214 1.00 0.00 C ATOM 833 CE LYS A 56 13.370 13.736 -0.519 1.00 0.00 C ATOM 834 NZ LYS A 56 14.436 14.721 -0.179 1.00 0.00 N ATOM 0 H LYS A 56 9.626 12.025 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 56 11.001 9.669 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.133 12.209 0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.818 10.886 1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 56 13.305 10.266 -0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.551 11.470 -1.723 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.031 12.193 0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.822 12.133 -0.705 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.105 13.822 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.468 13.949 0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.099 15.683 -0.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.669 14.646 0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.285 14.523 -0.745 1.00 0.00 H new ATOM 848 N LYS A 57 9.055 9.467 1.298 1.00 0.00 N ATOM 849 CA LYS A 57 8.579 8.477 2.313 1.00 0.00 C ATOM 850 C LYS A 57 7.719 7.456 1.581 1.00 0.00 C ATOM 851 O LYS A 57 7.968 6.271 1.684 1.00 0.00 O ATOM 852 CB LYS A 57 7.771 9.222 3.405 1.00 0.00 C ATOM 853 CG LYS A 57 8.776 9.913 4.363 1.00 0.00 C ATOM 854 CD LYS A 57 8.045 10.672 5.498 1.00 0.00 C ATOM 855 CE LYS A 57 7.429 11.985 4.976 1.00 0.00 C ATOM 856 NZ LYS A 57 6.700 12.675 6.079 1.00 0.00 N ATOM 0 H LYS A 57 8.519 10.333 1.241 1.00 0.00 H new ATOM 0 HA LYS A 57 9.408 7.967 2.804 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.109 9.960 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.140 8.523 3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.443 9.166 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.398 10.609 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.262 10.040 5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.745 10.890 6.305 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.212 12.634 4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.747 11.775 4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.287 13.560 5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.942 12.057 6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.362 12.890 6.852 1.00 0.00 H new ATOM 870 N ALA A 58 6.732 7.935 0.867 1.00 0.00 N ATOM 871 CA ALA A 58 5.828 7.014 0.096 1.00 0.00 C ATOM 872 C ALA A 58 6.685 5.967 -0.645 1.00 0.00 C ATOM 873 O ALA A 58 6.389 4.790 -0.664 1.00 0.00 O ATOM 874 CB ALA A 58 5.018 7.832 -0.910 1.00 0.00 C ATOM 0 H ALA A 58 6.509 8.927 0.782 1.00 0.00 H new ATOM 0 HA ALA A 58 5.146 6.504 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.360 7.169 -1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.419 8.572 -0.379 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.696 8.339 -1.597 1.00 0.00 H new ATOM 880 N ALA A 59 7.745 6.470 -1.236 1.00 0.00 N ATOM 881 CA ALA A 59 8.713 5.632 -2.005 1.00 0.00 C ATOM 882 C ALA A 59 9.199 4.522 -1.073 1.00 0.00 C ATOM 883 O ALA A 59 8.927 3.372 -1.320 1.00 0.00 O ATOM 884 CB ALA A 59 9.891 6.512 -2.459 1.00 0.00 C ATOM 0 H ALA A 59 7.983 7.462 -1.214 1.00 0.00 H new ATOM 0 HA ALA A 59 8.248 5.198 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.602 5.907 -3.021 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.520 7.318 -3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.386 6.936 -1.585 1.00 0.00 H new ATOM 890 N LYS A 60 9.903 4.915 -0.038 1.00 0.00 N ATOM 891 CA LYS A 60 10.468 4.000 1.002 1.00 0.00 C ATOM 892 C LYS A 60 9.527 2.802 1.250 1.00 0.00 C ATOM 893 O LYS A 60 9.944 1.662 1.305 1.00 0.00 O ATOM 894 CB LYS A 60 10.674 4.862 2.278 1.00 0.00 C ATOM 895 CG LYS A 60 12.097 4.670 2.867 1.00 0.00 C ATOM 896 CD LYS A 60 12.328 3.243 3.418 1.00 0.00 C ATOM 897 CE LYS A 60 13.819 3.085 3.802 1.00 0.00 C ATOM 898 NZ LYS A 60 14.219 4.109 4.812 1.00 0.00 N ATOM 0 H LYS A 60 10.120 5.897 0.135 1.00 0.00 H new ATOM 0 HA LYS A 60 11.416 3.567 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.517 5.914 2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.929 4.591 3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.837 4.881 2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.255 5.394 3.666 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.695 3.069 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.052 2.501 2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.992 2.086 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 60 14.441 3.184 2.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 15.143 3.855 5.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.286 5.040 4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.507 4.146 5.570 1.00 0.00 H new ATOM 912 N LEU A 61 8.262 3.117 1.385 1.00 0.00 N ATOM 913 CA LEU A 61 7.237 2.051 1.627 1.00 0.00 C ATOM 914 C LEU A 61 7.048 1.186 0.380 1.00 0.00 C ATOM 915 O LEU A 61 7.211 -0.014 0.464 1.00 0.00 O ATOM 916 CB LEU A 61 5.928 2.733 2.023 1.00 0.00 C ATOM 917 CG LEU A 61 6.212 3.756 3.153 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.888 4.329 3.638 1.00 0.00 C ATOM 919 CD2 LEU A 61 7.017 3.121 4.322 1.00 0.00 C ATOM 0 H LEU A 61 7.893 4.067 1.338 1.00 0.00 H new ATOM 0 HA LEU A 61 7.568 1.390 2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.490 3.236 1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.204 1.991 2.360 1.00 0.00 H new ATOM 0 HG LEU A 61 6.833 4.559 2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.073 5.051 4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.381 4.824 2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.260 3.523 4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.194 3.872 5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.450 2.293 4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.972 2.752 3.948 1.00 0.00 H new ATOM 931 N LYS A 62 6.702 1.792 -0.737 1.00 0.00 N ATOM 932 CA LYS A 62 6.517 0.996 -2.001 1.00 0.00 C ATOM 933 C LYS A 62 7.714 0.050 -2.132 1.00 0.00 C ATOM 934 O LYS A 62 7.580 -1.117 -2.419 1.00 0.00 O ATOM 935 CB LYS A 62 6.495 1.900 -3.257 1.00 0.00 C ATOM 936 CG LYS A 62 5.050 2.187 -3.725 1.00 0.00 C ATOM 937 CD LYS A 62 5.053 2.447 -5.260 1.00 0.00 C ATOM 938 CE LYS A 62 5.922 3.665 -5.640 1.00 0.00 C ATOM 939 NZ LYS A 62 5.989 3.790 -7.126 1.00 0.00 N ATOM 0 H LYS A 62 6.541 2.795 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 62 5.566 0.467 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.001 2.840 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.050 1.419 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.403 1.342 -3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.649 3.053 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.424 1.562 -5.777 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.031 2.610 -5.602 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.502 4.573 -5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.925 3.551 -5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.575 4.611 -7.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.409 2.928 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.030 3.918 -7.507 1.00 0.00 H new ATOM 953 N GLU A 63 8.860 0.628 -1.904 1.00 0.00 N ATOM 954 CA GLU A 63 10.168 -0.071 -1.964 1.00 0.00 C ATOM 955 C GLU A 63 10.083 -1.386 -1.193 1.00 0.00 C ATOM 956 O GLU A 63 10.371 -2.433 -1.735 1.00 0.00 O ATOM 957 CB GLU A 63 11.245 0.886 -1.362 1.00 0.00 C ATOM 958 CG GLU A 63 12.215 1.385 -2.457 1.00 0.00 C ATOM 959 CD GLU A 63 12.913 0.197 -3.147 1.00 0.00 C ATOM 960 OE1 GLU A 63 13.603 -0.525 -2.443 1.00 0.00 O ATOM 961 OE2 GLU A 63 12.714 0.080 -4.346 1.00 0.00 O ATOM 0 H GLU A 63 8.941 1.616 -1.665 1.00 0.00 H new ATOM 0 HA GLU A 63 10.441 -0.316 -2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 63 10.756 1.737 -0.888 1.00 0.00 H new ATOM 0 HB3 GLU A 63 11.805 0.366 -0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.668 1.971 -3.196 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.961 2.046 -2.016 1.00 0.00 H new ATOM 968 N LYS A 64 9.675 -1.300 0.052 1.00 0.00 N ATOM 969 CA LYS A 64 9.581 -2.568 0.847 1.00 0.00 C ATOM 970 C LYS A 64 8.656 -3.570 0.148 1.00 0.00 C ATOM 971 O LYS A 64 9.000 -4.717 -0.053 1.00 0.00 O ATOM 972 CB LYS A 64 9.046 -2.259 2.270 1.00 0.00 C ATOM 973 CG LYS A 64 10.191 -1.612 3.092 1.00 0.00 C ATOM 974 CD LYS A 64 9.846 -1.497 4.605 1.00 0.00 C ATOM 975 CE LYS A 64 8.865 -0.340 4.891 1.00 0.00 C ATOM 976 NZ LYS A 64 7.511 -0.631 4.345 1.00 0.00 N ATOM 0 H LYS A 64 9.412 -0.443 0.538 1.00 0.00 H new ATOM 0 HA LYS A 64 10.576 -3.007 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.190 -1.586 2.216 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.702 -3.174 2.753 1.00 0.00 H new ATOM 0 HG2 LYS A 64 11.099 -2.204 2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 64 10.404 -0.620 2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.410 -2.435 4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 64 10.763 -1.344 5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.798 -0.175 5.966 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.247 0.581 4.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.804 -0.056 4.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.489 -0.401 3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.293 -1.640 4.476 1.00 0.00 H new ATOM 990 N TYR A 65 7.499 -3.087 -0.220 1.00 0.00 N ATOM 991 CA TYR A 65 6.483 -3.933 -0.909 1.00 0.00 C ATOM 992 C TYR A 65 7.114 -4.664 -2.086 1.00 0.00 C ATOM 993 O TYR A 65 7.124 -5.876 -2.147 1.00 0.00 O ATOM 994 CB TYR A 65 5.321 -2.952 -1.297 1.00 0.00 C ATOM 995 CG TYR A 65 4.481 -3.348 -2.531 1.00 0.00 C ATOM 996 CD1 TYR A 65 4.059 -4.641 -2.751 1.00 0.00 C ATOM 997 CD2 TYR A 65 4.122 -2.379 -3.451 1.00 0.00 C ATOM 998 CE1 TYR A 65 3.298 -4.954 -3.855 1.00 0.00 C ATOM 999 CE2 TYR A 65 3.360 -2.697 -4.556 1.00 0.00 C ATOM 1000 CZ TYR A 65 2.941 -3.988 -4.767 1.00 0.00 C ATOM 1001 OH TYR A 65 2.179 -4.301 -5.877 1.00 0.00 O ATOM 0 H TYR A 65 7.210 -2.121 -0.068 1.00 0.00 H new ATOM 0 HA TYR A 65 6.084 -4.732 -0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.651 -2.858 -0.442 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.750 -1.966 -1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.328 -5.417 -2.050 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.443 -1.359 -3.302 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.976 -5.974 -4.007 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.091 -1.925 -5.261 1.00 0.00 H new ATOM 0 HH TYR A 65 2.025 -3.491 -6.407 1.00 0.00 H new ATOM 1011 N GLU A 66 7.630 -3.885 -2.979 1.00 0.00 N ATOM 1012 CA GLU A 66 8.299 -4.376 -4.210 1.00 0.00 C ATOM 1013 C GLU A 66 9.305 -5.513 -3.972 1.00 0.00 C ATOM 1014 O GLU A 66 9.505 -6.340 -4.836 1.00 0.00 O ATOM 1015 CB GLU A 66 9.027 -3.227 -4.846 1.00 0.00 C ATOM 1016 CG GLU A 66 8.056 -2.081 -5.224 1.00 0.00 C ATOM 1017 CD GLU A 66 7.443 -2.313 -6.616 1.00 0.00 C ATOM 1018 OE1 GLU A 66 6.686 -3.264 -6.736 1.00 0.00 O ATOM 1019 OE2 GLU A 66 7.769 -1.522 -7.487 1.00 0.00 O ATOM 0 H GLU A 66 7.615 -2.868 -2.903 1.00 0.00 H new ATOM 0 HA GLU A 66 7.514 -4.782 -4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.786 -2.851 -4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.548 -3.574 -5.739 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.262 -2.012 -4.480 1.00 0.00 H new ATOM 0 HG3 GLU A 66 8.588 -1.130 -5.211 1.00 0.00 H new ATOM 1026 N LYS A 67 9.903 -5.517 -2.808 1.00 0.00 N ATOM 1027 CA LYS A 67 10.910 -6.573 -2.468 1.00 0.00 C ATOM 1028 C LYS A 67 10.290 -7.820 -1.865 1.00 0.00 C ATOM 1029 O LYS A 67 10.724 -8.928 -2.103 1.00 0.00 O ATOM 1030 CB LYS A 67 11.943 -6.007 -1.459 1.00 0.00 C ATOM 1031 CG LYS A 67 13.156 -5.398 -2.173 1.00 0.00 C ATOM 1032 CD LYS A 67 12.790 -4.161 -3.014 1.00 0.00 C ATOM 1033 CE LYS A 67 14.062 -3.652 -3.710 1.00 0.00 C ATOM 1034 NZ LYS A 67 13.736 -2.492 -4.583 1.00 0.00 N ATOM 0 H LYS A 67 9.737 -4.830 -2.072 1.00 0.00 H new ATOM 0 HA LYS A 67 11.384 -6.857 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.467 -5.248 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.275 -6.803 -0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 67 13.907 -5.120 -1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 67 13.608 -6.151 -2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 67 12.030 -4.416 -3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.368 -3.382 -2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 67 14.802 -3.360 -2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 67 14.506 -4.451 -4.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 13.677 -2.808 -5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.823 -2.086 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 14.480 -1.770 -4.494 1.00 0.00 H new ATOM 1048 N ASP A 68 9.275 -7.568 -1.102 1.00 0.00 N ATOM 1049 CA ASP A 68 8.526 -8.633 -0.409 1.00 0.00 C ATOM 1050 C ASP A 68 7.508 -9.259 -1.326 1.00 0.00 C ATOM 1051 O ASP A 68 7.026 -10.341 -1.052 1.00 0.00 O ATOM 1052 CB ASP A 68 7.822 -8.031 0.777 1.00 0.00 C ATOM 1053 CG ASP A 68 8.828 -7.592 1.861 1.00 0.00 C ATOM 1054 OD1 ASP A 68 9.502 -8.472 2.372 1.00 0.00 O ATOM 1055 OD2 ASP A 68 8.868 -6.400 2.123 1.00 0.00 O ATOM 0 H ASP A 68 8.922 -6.628 -0.925 1.00 0.00 H new ATOM 0 HA ASP A 68 9.223 -9.408 -0.090 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.232 -7.172 0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.125 -8.757 1.196 1.00 0.00 H new ATOM 1060 N ILE A 69 7.221 -8.558 -2.385 1.00 0.00 N ATOM 1061 CA ILE A 69 6.228 -9.070 -3.361 1.00 0.00 C ATOM 1062 C ILE A 69 7.066 -9.833 -4.384 1.00 0.00 C ATOM 1063 O ILE A 69 6.701 -10.889 -4.856 1.00 0.00 O ATOM 1064 CB ILE A 69 5.492 -7.837 -3.940 1.00 0.00 C ATOM 1065 CG1 ILE A 69 4.095 -8.165 -4.483 1.00 0.00 C ATOM 1066 CG2 ILE A 69 6.310 -7.099 -5.004 1.00 0.00 C ATOM 1067 CD1 ILE A 69 3.975 -9.551 -5.115 1.00 0.00 C ATOM 0 H ILE A 69 7.632 -7.653 -2.615 1.00 0.00 H new ATOM 0 HA ILE A 69 5.460 -9.733 -2.962 1.00 0.00 H new ATOM 0 HB ILE A 69 5.367 -7.169 -3.087 1.00 0.00 H new ATOM 0 HG12 ILE A 69 3.374 -8.086 -3.669 1.00 0.00 H new ATOM 0 HG13 ILE A 69 3.821 -7.415 -5.225 1.00 0.00 H new ATOM 0 HG21 ILE A 69 5.742 -6.245 -5.372 1.00 0.00 H new ATOM 0 HG22 ILE A 69 7.246 -6.751 -4.567 1.00 0.00 H new ATOM 0 HG23 ILE A 69 6.525 -7.775 -5.831 1.00 0.00 H new ATOM 0 HD11 ILE A 69 2.956 -9.701 -5.472 1.00 0.00 H new ATOM 0 HD12 ILE A 69 4.669 -9.631 -5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 69 4.214 -10.312 -4.372 1.00 0.00 H new ATOM 1079 N ALA A 70 8.195 -9.257 -4.688 1.00 0.00 N ATOM 1080 CA ALA A 70 9.131 -9.879 -5.667 1.00 0.00 C ATOM 1081 C ALA A 70 9.594 -11.194 -5.031 1.00 0.00 C ATOM 1082 O ALA A 70 9.945 -12.131 -5.721 1.00 0.00 O ATOM 1083 CB ALA A 70 10.342 -8.967 -5.906 1.00 0.00 C ATOM 0 H ALA A 70 8.513 -8.371 -4.295 1.00 0.00 H new ATOM 0 HA ALA A 70 8.645 -10.040 -6.629 1.00 0.00 H new ATOM 0 HB1 ALA A 70 11.015 -9.437 -6.623 1.00 0.00 H new ATOM 0 HB2 ALA A 70 10.004 -8.009 -6.300 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.869 -8.807 -4.965 1.00 0.00 H new ATOM 1089 N ALA A 71 9.564 -11.203 -3.719 1.00 0.00 N ATOM 1090 CA ALA A 71 9.976 -12.397 -2.933 1.00 0.00 C ATOM 1091 C ALA A 71 8.752 -13.304 -2.800 1.00 0.00 C ATOM 1092 O ALA A 71 8.872 -14.511 -2.799 1.00 0.00 O ATOM 1093 CB ALA A 71 10.458 -11.954 -1.550 1.00 0.00 C ATOM 0 H ALA A 71 9.263 -10.410 -3.152 1.00 0.00 H new ATOM 0 HA ALA A 71 10.789 -12.929 -3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.760 -12.828 -0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.308 -11.280 -1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.650 -11.438 -1.031 1.00 0.00 H new ATOM 1099 N TYR A 72 7.603 -12.685 -2.685 1.00 0.00 N ATOM 1100 CA TYR A 72 6.312 -13.438 -2.554 1.00 0.00 C ATOM 1101 C TYR A 72 6.073 -14.321 -3.789 1.00 0.00 C ATOM 1102 O TYR A 72 5.630 -15.450 -3.697 1.00 0.00 O ATOM 1103 CB TYR A 72 5.193 -12.422 -2.419 1.00 0.00 C ATOM 1104 CG TYR A 72 3.805 -13.060 -2.284 1.00 0.00 C ATOM 1105 CD1 TYR A 72 3.479 -13.824 -1.181 1.00 0.00 C ATOM 1106 CD2 TYR A 72 2.855 -12.866 -3.268 1.00 0.00 C ATOM 1107 CE1 TYR A 72 2.225 -14.382 -1.065 1.00 0.00 C ATOM 1108 CE2 TYR A 72 1.601 -13.423 -3.153 1.00 0.00 C ATOM 1109 CZ TYR A 72 1.275 -14.187 -2.047 1.00 0.00 C ATOM 1110 OH TYR A 72 0.020 -14.748 -1.916 1.00 0.00 O ATOM 0 H TYR A 72 7.501 -11.670 -2.676 1.00 0.00 H new ATOM 0 HA TYR A 72 6.347 -14.088 -1.680 1.00 0.00 H new ATOM 0 HB2 TYR A 72 5.384 -11.796 -1.547 1.00 0.00 H new ATOM 0 HB3 TYR A 72 5.200 -11.766 -3.290 1.00 0.00 H new ATOM 0 HD1 TYR A 72 4.212 -13.985 -0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 72 3.098 -12.271 -4.136 1.00 0.00 H new ATOM 0 HE1 TYR A 72 1.983 -14.978 -0.197 1.00 0.00 H new ATOM 0 HE2 TYR A 72 0.868 -13.263 -3.930 1.00 0.00 H new ATOM 0 HH TYR A 72 -0.527 -14.512 -2.694 1.00 0.00 H new ATOM 1120 N ARG A 73 6.388 -13.748 -4.919 1.00 0.00 N ATOM 1121 CA ARG A 73 6.224 -14.436 -6.228 1.00 0.00 C ATOM 1122 C ARG A 73 7.404 -15.340 -6.523 1.00 0.00 C ATOM 1123 O ARG A 73 7.282 -16.316 -7.238 1.00 0.00 O ATOM 1124 CB ARG A 73 6.115 -13.393 -7.345 1.00 0.00 C ATOM 1125 CG ARG A 73 4.813 -12.574 -7.236 1.00 0.00 C ATOM 1126 CD ARG A 73 4.745 -11.556 -8.400 1.00 0.00 C ATOM 1127 NE ARG A 73 5.021 -12.270 -9.688 1.00 0.00 N ATOM 1128 CZ ARG A 73 4.117 -12.342 -10.628 1.00 0.00 C ATOM 1129 NH1 ARG A 73 3.730 -11.248 -11.224 1.00 0.00 N ATOM 1130 NH2 ARG A 73 3.634 -13.514 -10.939 1.00 0.00 N ATOM 0 H ARG A 73 6.764 -12.802 -4.988 1.00 0.00 H new ATOM 0 HA ARG A 73 5.319 -15.041 -6.179 1.00 0.00 H new ATOM 0 HB2 ARG A 73 6.972 -12.721 -7.300 1.00 0.00 H new ATOM 0 HB3 ARG A 73 6.151 -13.892 -8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 73 3.949 -13.238 -7.269 1.00 0.00 H new ATOM 0 HG3 ARG A 73 4.778 -12.052 -6.280 1.00 0.00 H new ATOM 0 HD2 ARG A 73 3.762 -11.086 -8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 73 5.474 -10.760 -8.247 1.00 0.00 H new ATOM 0 HE ARG A 73 5.931 -12.708 -9.833 1.00 0.00 H new ATOM 0 HH11 ARG A 73 4.133 -10.350 -10.954 1.00 0.00 H new ATOM 0 HH12 ARG A 73 3.025 -11.290 -11.960 1.00 0.00 H new ATOM 0 HH21 ARG A 73 3.963 -14.347 -10.451 1.00 0.00 H new ATOM 0 HH22 ARG A 73 2.927 -13.597 -11.670 1.00 0.00 H new ATOM 1144 N ALA A 74 8.514 -14.974 -5.949 1.00 0.00 N ATOM 1145 CA ALA A 74 9.751 -15.772 -6.160 1.00 0.00 C ATOM 1146 C ALA A 74 9.850 -16.928 -5.169 1.00 0.00 C ATOM 1147 O ALA A 74 10.575 -17.870 -5.421 1.00 0.00 O ATOM 1148 CB ALA A 74 10.954 -14.848 -6.002 1.00 0.00 C ATOM 0 H ALA A 74 8.618 -14.159 -5.344 1.00 0.00 H new ATOM 0 HA ALA A 74 9.727 -16.202 -7.161 1.00 0.00 H new ATOM 0 HB1 ALA A 74 11.872 -15.416 -6.153 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.897 -14.047 -6.739 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.954 -14.419 -5.000 1.00 0.00 H new ATOM 1154 N LYS A 75 9.114 -16.819 -4.090 1.00 0.00 N ATOM 1155 CA LYS A 75 9.113 -17.867 -3.021 1.00 0.00 C ATOM 1156 C LYS A 75 8.184 -17.387 -1.888 1.00 0.00 C ATOM 1157 O LYS A 75 8.629 -16.958 -0.840 1.00 0.00 O ATOM 1158 CB LYS A 75 10.579 -18.073 -2.494 1.00 0.00 C ATOM 1159 CG LYS A 75 10.722 -19.323 -1.580 1.00 0.00 C ATOM 1160 CD LYS A 75 10.836 -18.937 -0.084 1.00 0.00 C ATOM 1161 CE LYS A 75 11.321 -20.159 0.722 1.00 0.00 C ATOM 1162 NZ LYS A 75 12.682 -20.565 0.259 1.00 0.00 N ATOM 0 H LYS A 75 8.499 -16.028 -3.901 1.00 0.00 H new ATOM 0 HA LYS A 75 8.754 -18.821 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.255 -18.171 -3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.889 -17.187 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 75 9.861 -19.976 -1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.604 -19.890 -1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 75 11.532 -18.107 0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.870 -18.600 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.346 -19.918 1.785 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.623 -20.987 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 13.205 -20.992 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.594 -21.257 -0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 13.196 -19.728 -0.084 1.00 0.00 H new ATOM 1176 N GLY A 76 6.903 -17.464 -2.146 1.00 0.00 N ATOM 1177 CA GLY A 76 5.878 -17.043 -1.149 1.00 0.00 C ATOM 1178 C GLY A 76 5.184 -18.313 -0.688 1.00 0.00 C ATOM 1179 O GLY A 76 5.140 -18.595 0.488 1.00 0.00 O ATOM 0 H GLY A 76 6.519 -17.809 -3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 76 6.342 -16.527 -0.309 1.00 0.00 H new ATOM 0 HA3 GLY A 76 5.164 -16.350 -1.594 1.00 0.00 H new ATOM 1183 N LYS A 77 4.677 -19.024 -1.661 1.00 0.00 N ATOM 1184 CA LYS A 77 3.938 -20.328 -1.499 1.00 0.00 C ATOM 1185 C LYS A 77 3.869 -20.993 -0.087 1.00 0.00 C ATOM 1186 O LYS A 77 2.783 -21.057 0.454 1.00 0.00 O ATOM 1187 CB LYS A 77 4.558 -21.324 -2.537 1.00 0.00 C ATOM 1188 CG LYS A 77 4.047 -21.061 -3.987 1.00 0.00 C ATOM 1189 CD LYS A 77 4.302 -19.607 -4.461 1.00 0.00 C ATOM 1190 CE LYS A 77 3.958 -19.463 -5.952 1.00 0.00 C ATOM 1191 NZ LYS A 77 4.889 -20.281 -6.782 1.00 0.00 N ATOM 0 H LYS A 77 4.749 -18.734 -2.636 1.00 0.00 H new ATOM 0 HA LYS A 77 2.889 -20.083 -1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.644 -21.238 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 77 4.313 -22.346 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 77 4.539 -21.753 -4.671 1.00 0.00 H new ATOM 0 HG3 LYS A 77 2.979 -21.271 -4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 77 3.699 -18.915 -3.873 1.00 0.00 H new ATOM 0 HD3 LYS A 77 5.346 -19.341 -4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.930 -19.781 -6.127 1.00 0.00 H new ATOM 0 HE3 LYS A 77 4.022 -18.416 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.881 -19.930 -7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.852 -20.209 -6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 4.584 -21.275 -6.768 1.00 0.00 H new ATOM 1205 N PRO A 78 4.960 -21.465 0.490 1.00 0.00 N ATOM 1206 CA PRO A 78 4.951 -22.103 1.854 1.00 0.00 C ATOM 1207 C PRO A 78 4.245 -21.228 2.914 1.00 0.00 C ATOM 1208 O PRO A 78 3.576 -21.708 3.811 1.00 0.00 O ATOM 1209 CB PRO A 78 6.452 -22.360 2.145 1.00 0.00 C ATOM 1210 CG PRO A 78 7.155 -21.318 1.237 1.00 0.00 C ATOM 1211 CD PRO A 78 6.343 -21.428 -0.065 1.00 0.00 C ATOM 0 HA PRO A 78 4.372 -23.026 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 78 6.693 -22.209 3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 78 6.745 -23.380 1.894 1.00 0.00 H new ATOM 0 HG2 PRO A 78 7.113 -20.314 1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 78 8.208 -21.556 1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 78 6.503 -20.578 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 78 6.587 -22.325 -0.633 1.00 0.00 H new ATOM 1219 N ASP A 79 4.447 -19.952 2.732 1.00 0.00 N ATOM 1220 CA ASP A 79 3.883 -18.884 3.604 1.00 0.00 C ATOM 1221 C ASP A 79 2.809 -18.149 2.765 1.00 0.00 C ATOM 1222 O ASP A 79 2.931 -16.983 2.434 1.00 0.00 O ATOM 1223 CB ASP A 79 5.061 -17.950 4.015 1.00 0.00 C ATOM 1224 CG ASP A 79 4.652 -16.950 5.125 1.00 0.00 C ATOM 1225 OD1 ASP A 79 3.829 -16.094 4.850 1.00 0.00 O ATOM 1226 OD2 ASP A 79 5.197 -17.096 6.206 1.00 0.00 O ATOM 0 H ASP A 79 5.015 -19.588 1.967 1.00 0.00 H new ATOM 0 HA ASP A 79 3.418 -19.261 4.515 1.00 0.00 H new ATOM 0 HB2 ASP A 79 5.898 -18.555 4.363 1.00 0.00 H new ATOM 0 HB3 ASP A 79 5.408 -17.399 3.141 1.00 0.00 H new ATOM 1231 N ALA A 80 1.787 -18.898 2.442 1.00 0.00 N ATOM 1232 CA ALA A 80 0.626 -18.389 1.637 1.00 0.00 C ATOM 1233 C ALA A 80 -0.662 -18.411 2.476 1.00 0.00 C ATOM 1234 O ALA A 80 -1.566 -17.627 2.253 1.00 0.00 O ATOM 1235 CB ALA A 80 0.443 -19.271 0.397 1.00 0.00 C ATOM 0 H ALA A 80 1.703 -19.878 2.712 1.00 0.00 H new ATOM 0 HA ALA A 80 0.830 -17.362 1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -0.399 -18.904 -0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 80 1.348 -19.239 -0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 80 0.249 -20.298 0.706 1.00 0.00 H new ATOM 1241 N ALA A 81 -0.699 -19.321 3.418 1.00 0.00 N ATOM 1242 CA ALA A 81 -1.883 -19.476 4.323 1.00 0.00 C ATOM 1243 C ALA A 81 -1.606 -18.851 5.710 1.00 0.00 C ATOM 1244 O ALA A 81 -0.493 -18.387 5.903 1.00 0.00 O ATOM 1245 CB ALA A 81 -2.181 -20.980 4.462 1.00 0.00 C ATOM 1246 OXT ALA A 81 -2.532 -18.870 6.504 1.00 0.00 O ATOM 0 H ALA A 81 0.059 -19.978 3.602 1.00 0.00 H new ATOM 0 HA ALA A 81 -2.742 -18.956 3.899 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -3.040 -21.122 5.117 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.400 -21.400 3.480 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -1.314 -21.485 4.887 1.00 0.00 H new TER 1252 ALA A 81 HETATM 1253 C1 BME A 82 -7.249 8.565 2.413 1.00 0.00 C HETATM 1254 C2 BME A 82 -6.112 9.461 1.906 1.00 0.00 C HETATM 1255 O1 BME A 82 -7.607 7.801 1.269 1.00 0.00 O HETATM 1256 S2 BME A 82 -6.472 10.548 0.503 1.00 0.00 S HETATM 0 HO1 BME A 82 -7.357 8.290 0.458 1.00 0.00 H new HETATM 0 H22 BME A 82 -5.777 10.082 2.736 1.00 0.00 H new HETATM 0 H21 BME A 82 -5.275 8.820 1.629 1.00 0.00 H new HETATM 0 H12 BME A 82 -6.922 7.928 3.234 1.00 0.00 H new HETATM 0 H11 BME A 82 -8.089 9.153 2.781 1.00 0.00 H new