USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=21 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 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 44 ASN : amide:sc= -2.71! K(o=-3.7!,f=-7.9) USER MOD Set 2.2: A 45 ASN :FLIP amide:sc= -0.959 F(o=-5,f=-3.7) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 135:sc= -1.76 (180deg=-4.45!) USER MOD Single : A 10 SER OG : rot -169:sc= -0.235 USER MOD Single : A 17 SER OG : rot 87:sc= 0.635 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc=-0.00701 X(o=-0.007,f=-0.007) USER MOD Single : A 31 SER OG : rot 180:sc= -0.112 USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.241 (180deg=-0.576) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -106:sc= -0.396 (180deg=-1.12) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -122:sc= -0.126 (180deg=-2.41!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.282 F(o=-2.7,f=-0.28) USER MOD Single : A 54 TYR OH : rot -86:sc= 0.548 USER MOD Single : A 56 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0828) USER MOD Single : A 62 LYS NZ :NH3+ -156:sc= -0.0865 (180deg=-0.682) USER MOD Single : A 64 LYS NZ :NH3+ -128:sc= -0.0143 (180deg=-0.375) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -173:sc= 0.00778 (180deg=-0.0918) USER MOD Single : A 72 TYR OH : rot 128:sc= 0.252 USER MOD Single : A 75 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0649) USER MOD Single : A 77 LYS NZ :NH3+ 168:sc= -0.181 (180deg=-0.403) USER MOD Single : A 82 BME O1 : rot -127:sc= 0.53 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 3 -1.092 -11.243 1.086 1.00 0.00 N ATOM 2 CA ASN A 3 0.232 -11.570 0.486 1.00 0.00 C ATOM 3 C ASN A 3 0.207 -11.000 -0.937 1.00 0.00 C ATOM 4 O ASN A 3 -0.230 -11.655 -1.862 1.00 0.00 O ATOM 5 CB ASN A 3 0.416 -13.105 0.461 1.00 0.00 C ATOM 6 CG ASN A 3 0.232 -13.677 1.873 1.00 0.00 C ATOM 7 OD1 ASN A 3 0.905 -13.299 2.812 1.00 0.00 O ATOM 8 ND2 ASN A 3 -0.674 -14.596 2.061 1.00 0.00 N ATOM 0 HA ASN A 3 1.059 -11.147 1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.306 -13.555 -0.220 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.408 -13.355 0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -0.814 -14.992 2.991 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.243 -14.919 1.278 1.00 0.00 H new ATOM 15 N ALA A 4 0.694 -9.783 -1.012 1.00 0.00 N ATOM 16 CA ALA A 4 0.802 -8.946 -2.259 1.00 0.00 C ATOM 17 C ALA A 4 0.434 -7.505 -1.876 1.00 0.00 C ATOM 18 O ALA A 4 -0.716 -7.111 -1.943 1.00 0.00 O ATOM 19 CB ALA A 4 -0.180 -9.395 -3.386 1.00 0.00 C ATOM 0 H ALA A 4 1.050 -9.298 -0.189 1.00 0.00 H new ATOM 0 HA ALA A 4 1.817 -9.048 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.053 -8.752 -4.257 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.032 -10.428 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.206 -9.319 -3.026 1.00 0.00 H new ATOM 25 N PRO A 5 1.433 -6.749 -1.470 1.00 0.00 N ATOM 26 CA PRO A 5 1.310 -5.275 -1.346 1.00 0.00 C ATOM 27 C PRO A 5 1.077 -4.764 -2.772 1.00 0.00 C ATOM 28 O PRO A 5 1.931 -4.882 -3.628 1.00 0.00 O ATOM 29 CB PRO A 5 2.636 -4.835 -0.712 1.00 0.00 C ATOM 30 CG PRO A 5 3.160 -6.136 -0.039 1.00 0.00 C ATOM 31 CD PRO A 5 2.787 -7.217 -1.064 1.00 0.00 C ATOM 0 HA PRO A 5 0.495 -4.893 -0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.334 -4.460 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.489 -4.037 0.016 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.235 -6.097 0.136 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.686 -6.312 0.927 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.483 -7.251 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.767 -8.215 -0.626 1.00 0.00 H new ATOM 39 N LYS A 6 -0.086 -4.207 -2.969 1.00 0.00 N ATOM 40 CA LYS A 6 -0.461 -3.670 -4.307 1.00 0.00 C ATOM 41 C LYS A 6 -0.091 -2.194 -4.425 1.00 0.00 C ATOM 42 O LYS A 6 -0.934 -1.316 -4.469 1.00 0.00 O ATOM 43 CB LYS A 6 -1.987 -3.846 -4.518 1.00 0.00 C ATOM 44 CG LYS A 6 -2.386 -5.337 -4.460 1.00 0.00 C ATOM 45 CD LYS A 6 -3.841 -5.557 -4.973 1.00 0.00 C ATOM 46 CE LYS A 6 -4.908 -4.854 -4.097 1.00 0.00 C ATOM 47 NZ LYS A 6 -4.880 -3.373 -4.277 1.00 0.00 N ATOM 0 H LYS A 6 -0.802 -4.100 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 6 0.086 -4.221 -5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.530 -3.291 -3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.275 -3.426 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.693 -5.924 -5.063 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.302 -5.698 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.919 -5.188 -5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.051 -6.626 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.897 -5.233 -4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.736 -5.097 -3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.852 -3.017 -4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.436 -2.931 -3.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.333 -3.137 -5.129 1.00 0.00 H new ATOM 61 N ARG A 7 1.201 -1.996 -4.468 1.00 0.00 N ATOM 62 CA ARG A 7 1.787 -0.631 -4.591 1.00 0.00 C ATOM 63 C ARG A 7 1.324 0.324 -3.463 1.00 0.00 C ATOM 64 O ARG A 7 0.382 1.067 -3.661 1.00 0.00 O ATOM 65 CB ARG A 7 1.393 -0.068 -5.996 1.00 0.00 C ATOM 66 CG ARG A 7 1.801 -1.084 -7.094 1.00 0.00 C ATOM 67 CD ARG A 7 1.189 -0.673 -8.441 1.00 0.00 C ATOM 68 NE ARG A 7 1.517 -1.746 -9.427 1.00 0.00 N ATOM 69 CZ ARG A 7 0.562 -2.474 -9.944 1.00 0.00 C ATOM 70 NH1 ARG A 7 -0.150 -3.231 -9.152 1.00 0.00 N ATOM 71 NH2 ARG A 7 0.350 -2.420 -11.230 1.00 0.00 N ATOM 0 H ARG A 7 1.891 -2.746 -4.422 1.00 0.00 H new ATOM 0 HA ARG A 7 2.870 -0.701 -4.491 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.320 0.117 -6.037 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.888 0.888 -6.168 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.887 -1.127 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.462 -2.083 -6.821 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.110 -0.552 -8.351 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.591 0.285 -8.769 1.00 0.00 H new ATOM 0 HE ARG A 7 2.487 -1.911 -9.697 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.044 -3.246 -8.151 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.900 -3.807 -9.535 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.925 -1.816 -11.817 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.391 -2.982 -11.649 1.00 0.00 H new ATOM 85 N PRO A 8 1.974 0.289 -2.313 1.00 0.00 N ATOM 86 CA PRO A 8 1.661 1.212 -1.173 1.00 0.00 C ATOM 87 C PRO A 8 1.653 2.686 -1.643 1.00 0.00 C ATOM 88 O PRO A 8 2.210 2.952 -2.688 1.00 0.00 O ATOM 89 CB PRO A 8 2.750 0.891 -0.131 1.00 0.00 C ATOM 90 CG PRO A 8 3.882 0.281 -0.984 1.00 0.00 C ATOM 91 CD PRO A 8 3.107 -0.613 -1.961 1.00 0.00 C ATOM 0 HA PRO A 8 0.667 1.071 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.080 1.786 0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.392 0.191 0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.458 1.047 -1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.585 -0.291 -0.378 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.702 -0.890 -2.831 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.770 -1.540 -1.497 1.00 0.00 H new ATOM 99 N PRO A 9 1.047 3.570 -0.873 1.00 0.00 N ATOM 100 CA PRO A 9 0.678 4.973 -1.228 1.00 0.00 C ATOM 101 C PRO A 9 1.168 5.659 -2.529 1.00 0.00 C ATOM 102 O PRO A 9 2.152 5.312 -3.150 1.00 0.00 O ATOM 103 CB PRO A 9 1.089 5.734 0.040 1.00 0.00 C ATOM 104 CG PRO A 9 0.908 4.702 1.210 1.00 0.00 C ATOM 105 CD PRO A 9 0.631 3.333 0.541 1.00 0.00 C ATOM 0 HA PRO A 9 -0.374 4.974 -1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.120 6.081 -0.025 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.466 6.615 0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.802 4.658 1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.082 4.992 1.860 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.207 2.532 1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.420 3.052 0.613 1.00 0.00 H new ATOM 113 N SER A 10 0.427 6.675 -2.882 1.00 0.00 N ATOM 114 CA SER A 10 0.717 7.471 -4.113 1.00 0.00 C ATOM 115 C SER A 10 1.691 8.635 -3.897 1.00 0.00 C ATOM 116 O SER A 10 2.403 8.986 -4.816 1.00 0.00 O ATOM 117 CB SER A 10 -0.625 8.003 -4.649 1.00 0.00 C ATOM 118 OG SER A 10 -1.177 8.718 -3.553 1.00 0.00 O ATOM 0 H SER A 10 -0.387 6.995 -2.357 1.00 0.00 H new ATOM 0 HA SER A 10 1.213 6.811 -4.824 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.480 8.650 -5.514 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.279 7.190 -4.964 1.00 0.00 H new ATOM 0 HG SER A 10 -2.110 8.946 -3.748 1.00 0.00 H new ATOM 124 N ALA A 11 1.667 9.164 -2.695 1.00 0.00 N ATOM 125 CA ALA A 11 2.500 10.317 -2.202 1.00 0.00 C ATOM 126 C ALA A 11 1.429 11.283 -1.713 1.00 0.00 C ATOM 127 O ALA A 11 1.475 11.828 -0.627 1.00 0.00 O ATOM 128 CB ALA A 11 3.276 10.996 -3.307 1.00 0.00 C ATOM 0 H ALA A 11 1.044 8.807 -1.971 1.00 0.00 H new ATOM 0 HA ALA A 11 3.240 10.001 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.857 11.819 -2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.948 10.277 -3.774 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.583 11.383 -4.054 1.00 0.00 H new ATOM 134 N PHE A 12 0.479 11.445 -2.598 1.00 0.00 N ATOM 135 CA PHE A 12 -0.697 12.314 -2.387 1.00 0.00 C ATOM 136 C PHE A 12 -1.268 11.826 -1.065 1.00 0.00 C ATOM 137 O PHE A 12 -1.512 12.598 -0.173 1.00 0.00 O ATOM 138 CB PHE A 12 -1.615 12.071 -3.600 1.00 0.00 C ATOM 139 CG PHE A 12 -3.112 12.413 -3.464 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.694 13.078 -2.397 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.926 11.993 -4.496 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.055 13.299 -2.380 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.283 12.219 -4.475 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.847 12.874 -3.410 1.00 0.00 C ATOM 0 H PHE A 12 0.482 10.979 -3.505 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.520 13.388 -2.326 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.218 12.644 -4.438 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.538 11.018 -3.870 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.081 13.424 -1.578 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.489 11.476 -5.338 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.501 13.814 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.902 11.882 -5.294 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.912 13.053 -3.385 1.00 0.00 H new ATOM 154 N PHE A 13 -1.442 10.537 -0.983 1.00 0.00 N ATOM 155 CA PHE A 13 -2.008 9.910 0.248 1.00 0.00 C ATOM 156 C PHE A 13 -1.583 10.594 1.570 1.00 0.00 C ATOM 157 O PHE A 13 -2.403 10.847 2.432 1.00 0.00 O ATOM 158 CB PHE A 13 -1.598 8.421 0.275 1.00 0.00 C ATOM 159 CG PHE A 13 -2.759 7.629 0.911 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.080 7.778 2.252 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.514 6.759 0.139 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.131 7.078 2.808 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.565 6.058 0.697 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.873 6.218 2.030 1.00 0.00 C ATOM 0 H PHE A 13 -1.213 9.879 -1.728 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.090 10.030 0.193 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.396 8.061 -0.734 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.682 8.286 0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.501 8.450 2.868 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.278 6.629 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.372 7.205 3.853 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.147 5.383 0.087 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.696 5.669 2.464 1.00 0.00 H new ATOM 174 N LEU A 14 -0.317 10.901 1.699 1.00 0.00 N ATOM 175 CA LEU A 14 0.165 11.552 2.953 1.00 0.00 C ATOM 176 C LEU A 14 -0.460 12.938 3.169 1.00 0.00 C ATOM 177 O LEU A 14 -1.121 13.181 4.164 1.00 0.00 O ATOM 178 CB LEU A 14 1.705 11.707 2.917 1.00 0.00 C ATOM 179 CG LEU A 14 2.543 10.388 2.778 1.00 0.00 C ATOM 180 CD1 LEU A 14 1.972 9.188 3.577 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.781 9.975 1.316 1.00 0.00 C ATOM 0 H LEU A 14 0.400 10.730 0.994 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.137 10.906 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.962 12.362 2.085 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.017 12.214 3.830 1.00 0.00 H new ATOM 0 HG LEU A 14 3.503 10.647 3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.608 8.316 3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.942 9.438 4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.964 8.965 3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.366 9.056 1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.823 9.810 0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.323 10.766 0.798 1.00 0.00 H new ATOM 193 N PHE A 15 -0.243 13.815 2.223 1.00 0.00 N ATOM 194 CA PHE A 15 -0.803 15.187 2.353 1.00 0.00 C ATOM 195 C PHE A 15 -2.356 15.106 2.343 1.00 0.00 C ATOM 196 O PHE A 15 -3.013 15.907 2.971 1.00 0.00 O ATOM 197 CB PHE A 15 -0.120 16.014 1.186 1.00 0.00 C ATOM 198 CG PHE A 15 -1.013 16.628 0.116 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.710 15.792 -0.713 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.105 18.001 -0.055 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.490 16.298 -1.706 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.897 18.515 -1.062 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.588 17.661 -1.887 1.00 0.00 C ATOM 0 H PHE A 15 0.294 13.640 1.374 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.587 15.698 3.291 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.454 16.820 1.642 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.593 15.358 0.687 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.640 14.723 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.559 18.666 0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.035 15.629 -2.355 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.973 19.583 -1.201 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.208 18.058 -2.677 1.00 0.00 H new ATOM 213 N CYS A 16 -2.899 14.138 1.643 1.00 0.00 N ATOM 214 CA CYS A 16 -4.386 13.925 1.548 1.00 0.00 C ATOM 215 C CYS A 16 -4.947 13.782 2.964 1.00 0.00 C ATOM 216 O CYS A 16 -5.859 14.482 3.350 1.00 0.00 O ATOM 217 CB CYS A 16 -4.735 12.617 0.783 1.00 0.00 C ATOM 218 SG CYS A 16 -4.992 11.093 1.724 1.00 0.00 S ATOM 0 H CYS A 16 -2.353 13.459 1.112 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.811 14.775 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.641 12.805 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.934 12.431 0.067 1.00 0.00 H new ATOM 223 N SER A 17 -4.367 12.859 3.694 1.00 0.00 N ATOM 224 CA SER A 17 -4.796 12.591 5.096 1.00 0.00 C ATOM 225 C SER A 17 -4.838 13.882 5.907 1.00 0.00 C ATOM 226 O SER A 17 -5.843 14.245 6.486 1.00 0.00 O ATOM 227 CB SER A 17 -3.815 11.607 5.732 1.00 0.00 C ATOM 228 OG SER A 17 -3.885 10.453 4.905 1.00 0.00 O ATOM 0 H SER A 17 -3.600 12.271 3.367 1.00 0.00 H new ATOM 0 HA SER A 17 -5.800 12.166 5.088 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.805 12.015 5.760 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.094 11.376 6.760 1.00 0.00 H new ATOM 0 HG SER A 17 -3.256 10.547 4.159 1.00 0.00 H new ATOM 234 N GLU A 18 -3.698 14.520 5.900 1.00 0.00 N ATOM 235 CA GLU A 18 -3.499 15.809 6.626 1.00 0.00 C ATOM 236 C GLU A 18 -4.574 16.851 6.248 1.00 0.00 C ATOM 237 O GLU A 18 -5.077 17.580 7.081 1.00 0.00 O ATOM 238 CB GLU A 18 -2.091 16.289 6.264 1.00 0.00 C ATOM 239 CG GLU A 18 -1.765 17.605 6.989 1.00 0.00 C ATOM 240 CD GLU A 18 -0.337 18.044 6.621 1.00 0.00 C ATOM 241 OE1 GLU A 18 -0.153 18.367 5.457 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.488 18.032 7.520 1.00 0.00 O ATOM 0 H GLU A 18 -2.870 14.190 5.405 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.599 15.670 7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.360 15.527 6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.016 16.433 5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.480 18.377 6.706 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.851 17.471 8.067 1.00 0.00 H new ATOM 249 N TYR A 19 -4.878 16.859 4.977 1.00 0.00 N ATOM 250 CA TYR A 19 -5.890 17.798 4.408 1.00 0.00 C ATOM 251 C TYR A 19 -7.340 17.520 4.750 1.00 0.00 C ATOM 252 O TYR A 19 -8.024 18.436 5.159 1.00 0.00 O ATOM 253 CB TYR A 19 -5.768 17.813 2.874 1.00 0.00 C ATOM 254 CG TYR A 19 -4.648 18.757 2.434 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.432 18.818 3.086 1.00 0.00 C ATOM 256 CD2 TYR A 19 -4.865 19.577 1.346 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.458 19.683 2.656 1.00 0.00 C ATOM 258 CE2 TYR A 19 -3.894 20.444 0.915 1.00 0.00 C ATOM 259 CZ TYR A 19 -2.676 20.505 1.568 1.00 0.00 C ATOM 260 OH TYR A 19 -1.686 21.370 1.150 1.00 0.00 O ATOM 0 H TYR A 19 -4.454 16.235 4.290 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.652 18.755 4.873 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.566 16.806 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.713 18.129 2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.247 18.181 3.939 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.811 19.536 0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.511 19.722 3.174 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.081 21.081 0.063 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.001 21.875 0.372 1.00 0.00 H new ATOM 270 N ARG A 20 -7.748 16.288 4.560 1.00 0.00 N ATOM 271 CA ARG A 20 -9.141 15.825 4.835 1.00 0.00 C ATOM 272 C ARG A 20 -9.917 16.809 5.726 1.00 0.00 C ATOM 273 O ARG A 20 -10.834 17.426 5.234 1.00 0.00 O ATOM 274 CB ARG A 20 -9.044 14.397 5.466 1.00 0.00 C ATOM 275 CG ARG A 20 -10.427 13.929 5.974 1.00 0.00 C ATOM 276 CD ARG A 20 -10.274 12.557 6.637 1.00 0.00 C ATOM 277 NE ARG A 20 -11.624 12.130 7.111 1.00 0.00 N ATOM 278 CZ ARG A 20 -12.218 11.102 6.567 1.00 0.00 C ATOM 279 NH1 ARG A 20 -11.556 9.990 6.402 1.00 0.00 N ATOM 280 NH2 ARG A 20 -13.464 11.228 6.207 1.00 0.00 N ATOM 0 H ARG A 20 -7.138 15.551 4.208 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.711 15.782 3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.665 13.692 4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.332 14.406 6.291 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.830 14.649 6.686 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.133 13.871 5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.870 11.833 5.929 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.575 12.611 7.471 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.084 12.643 7.863 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.582 9.928 6.697 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.013 9.183 5.978 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.950 12.113 6.353 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.953 10.442 5.780 1.00 0.00 H new ATOM 294 N PRO A 21 -9.550 16.969 6.977 1.00 0.00 N ATOM 295 CA PRO A 21 -10.259 17.896 7.902 1.00 0.00 C ATOM 296 C PRO A 21 -10.219 19.367 7.439 1.00 0.00 C ATOM 297 O PRO A 21 -11.234 20.016 7.299 1.00 0.00 O ATOM 298 CB PRO A 21 -9.560 17.655 9.235 1.00 0.00 C ATOM 299 CG PRO A 21 -8.126 17.266 8.817 1.00 0.00 C ATOM 300 CD PRO A 21 -8.402 16.306 7.666 1.00 0.00 C ATOM 0 HA PRO A 21 -11.331 17.703 7.954 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.569 18.547 9.861 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.043 16.861 9.805 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.541 18.130 8.501 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.576 16.788 9.628 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.539 16.198 7.009 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.660 15.308 8.020 1.00 0.00 H new ATOM 308 N LYS A 22 -9.029 19.849 7.208 1.00 0.00 N ATOM 309 CA LYS A 22 -8.812 21.259 6.759 1.00 0.00 C ATOM 310 C LYS A 22 -9.592 21.714 5.509 1.00 0.00 C ATOM 311 O LYS A 22 -10.044 22.842 5.442 1.00 0.00 O ATOM 312 CB LYS A 22 -7.291 21.454 6.510 1.00 0.00 C ATOM 313 CG LYS A 22 -6.746 22.648 7.330 1.00 0.00 C ATOM 314 CD LYS A 22 -6.755 22.311 8.844 1.00 0.00 C ATOM 315 CE LYS A 22 -6.185 23.504 9.631 1.00 0.00 C ATOM 316 NZ LYS A 22 -6.133 23.173 11.084 1.00 0.00 N ATOM 0 H LYS A 22 -8.170 19.309 7.315 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.205 21.884 7.561 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.754 20.545 6.783 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.111 21.624 5.449 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.732 22.885 7.009 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.354 23.533 7.144 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.771 22.094 9.174 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.160 21.417 9.033 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.186 23.747 9.268 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.805 24.386 9.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.747 23.982 11.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.092 22.962 11.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.523 22.343 11.229 1.00 0.00 H new ATOM 330 N ILE A 23 -9.767 20.835 4.554 1.00 0.00 N ATOM 331 CA ILE A 23 -10.499 21.238 3.315 1.00 0.00 C ATOM 332 C ILE A 23 -11.957 20.937 3.491 1.00 0.00 C ATOM 333 O ILE A 23 -12.800 21.564 2.893 1.00 0.00 O ATOM 334 CB ILE A 23 -9.906 20.483 2.088 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.540 19.015 2.398 1.00 0.00 C ATOM 336 CG2 ILE A 23 -8.636 21.251 1.668 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.233 18.264 1.089 1.00 0.00 C ATOM 0 H ILE A 23 -9.440 19.869 4.577 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.385 22.307 3.137 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.656 20.448 1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.675 18.979 3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.363 18.529 2.922 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.181 20.759 0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.901 22.275 1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.927 21.263 2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.976 17.229 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.110 18.287 0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.396 18.744 0.582 1.00 0.00 H new ATOM 349 N LYS A 24 -12.208 19.973 4.321 1.00 0.00 N ATOM 350 CA LYS A 24 -13.596 19.559 4.626 1.00 0.00 C ATOM 351 C LYS A 24 -14.243 20.786 5.306 1.00 0.00 C ATOM 352 O LYS A 24 -15.392 21.107 5.080 1.00 0.00 O ATOM 353 CB LYS A 24 -13.502 18.390 5.556 1.00 0.00 C ATOM 354 CG LYS A 24 -14.913 17.919 6.014 1.00 0.00 C ATOM 355 CD LYS A 24 -14.839 17.196 7.380 1.00 0.00 C ATOM 356 CE LYS A 24 -14.422 18.200 8.486 1.00 0.00 C ATOM 357 NZ LYS A 24 -14.484 17.549 9.824 1.00 0.00 N ATOM 0 H LYS A 24 -11.490 19.441 4.813 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.186 19.262 3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.985 17.568 5.060 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.906 18.662 6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.581 18.777 6.088 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.337 17.249 5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.807 16.756 7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.121 16.378 7.330 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.411 18.562 8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.080 19.068 8.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.202 18.232 10.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.455 17.225 10.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.838 16.734 9.844 1.00 0.00 H new ATOM 371 N GLY A 25 -13.443 21.425 6.128 1.00 0.00 N ATOM 372 CA GLY A 25 -13.875 22.636 6.886 1.00 0.00 C ATOM 373 C GLY A 25 -14.219 23.749 5.903 1.00 0.00 C ATOM 374 O GLY A 25 -15.250 24.382 6.008 1.00 0.00 O ATOM 0 H GLY A 25 -12.479 21.145 6.307 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.741 22.402 7.506 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.081 22.961 7.558 1.00 0.00 H new ATOM 378 N GLU A 26 -13.319 23.942 4.974 1.00 0.00 N ATOM 379 CA GLU A 26 -13.487 24.986 3.918 1.00 0.00 C ATOM 380 C GLU A 26 -14.725 24.715 3.038 1.00 0.00 C ATOM 381 O GLU A 26 -15.558 25.574 2.827 1.00 0.00 O ATOM 382 CB GLU A 26 -12.216 24.985 3.057 1.00 0.00 C ATOM 383 CG GLU A 26 -11.012 25.392 3.923 1.00 0.00 C ATOM 384 CD GLU A 26 -11.005 26.922 4.130 1.00 0.00 C ATOM 385 OE1 GLU A 26 -10.830 27.608 3.133 1.00 0.00 O ATOM 386 OE2 GLU A 26 -11.178 27.319 5.271 1.00 0.00 O ATOM 0 H GLU A 26 -12.454 23.407 4.901 1.00 0.00 H new ATOM 0 HA GLU A 26 -13.640 25.957 4.389 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.053 23.995 2.631 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.328 25.677 2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.059 24.886 4.887 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.085 25.077 3.443 1.00 0.00 H new ATOM 393 N HIS A 27 -14.773 23.499 2.562 1.00 0.00 N ATOM 394 CA HIS A 27 -15.852 22.979 1.683 1.00 0.00 C ATOM 395 C HIS A 27 -16.474 21.735 2.346 1.00 0.00 C ATOM 396 O HIS A 27 -16.160 20.619 1.978 1.00 0.00 O ATOM 397 CB HIS A 27 -15.211 22.642 0.320 1.00 0.00 C ATOM 398 CG HIS A 27 -14.416 23.872 -0.133 1.00 0.00 C ATOM 399 ND1 HIS A 27 -14.934 24.994 -0.513 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.049 24.073 -0.227 1.00 0.00 C ATOM 401 CE1 HIS A 27 -13.991 25.826 -0.817 1.00 0.00 C ATOM 402 NE2 HIS A 27 -12.803 25.296 -0.654 1.00 0.00 N ATOM 0 H HIS A 27 -14.055 22.804 2.765 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.648 23.708 1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -14.557 21.774 0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -15.978 22.390 -0.412 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.296 23.337 0.014 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.162 26.835 -1.163 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.895 25.731 -0.820 1.00 0.00 H new ATOM 410 N PRO A 28 -17.339 21.951 3.312 1.00 0.00 N ATOM 411 CA PRO A 28 -18.148 20.871 3.944 1.00 0.00 C ATOM 412 C PRO A 28 -19.321 20.455 3.030 1.00 0.00 C ATOM 413 O PRO A 28 -20.422 20.209 3.487 1.00 0.00 O ATOM 414 CB PRO A 28 -18.571 21.504 5.269 1.00 0.00 C ATOM 415 CG PRO A 28 -18.818 22.977 4.846 1.00 0.00 C ATOM 416 CD PRO A 28 -17.621 23.280 3.915 1.00 0.00 C ATOM 0 HA PRO A 28 -17.616 19.933 4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.468 21.039 5.677 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -17.794 21.421 6.029 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -19.770 23.094 4.329 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -18.839 23.646 5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -17.873 24.024 3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -16.764 23.665 4.468 1.00 0.00 H new ATOM 424 N GLY A 29 -19.026 20.390 1.755 1.00 0.00 N ATOM 425 CA GLY A 29 -20.016 20.003 0.716 1.00 0.00 C ATOM 426 C GLY A 29 -19.403 18.969 -0.239 1.00 0.00 C ATOM 427 O GLY A 29 -19.941 18.727 -1.302 1.00 0.00 O ATOM 0 H GLY A 29 -18.099 20.599 1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -20.907 19.590 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.331 20.884 0.157 1.00 0.00 H new ATOM 431 N LEU A 30 -18.300 18.391 0.173 1.00 0.00 N ATOM 432 CA LEU A 30 -17.592 17.366 -0.642 1.00 0.00 C ATOM 433 C LEU A 30 -17.847 15.971 -0.040 1.00 0.00 C ATOM 434 O LEU A 30 -18.282 15.828 1.085 1.00 0.00 O ATOM 435 CB LEU A 30 -16.067 17.645 -0.626 1.00 0.00 C ATOM 436 CG LEU A 30 -15.670 19.079 -1.058 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.127 19.174 -1.120 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.268 19.497 -2.419 1.00 0.00 C ATOM 0 H LEU A 30 -17.853 18.597 1.066 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.962 17.406 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.688 17.465 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.573 16.931 -1.285 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.079 19.765 -0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.836 20.180 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -13.709 18.956 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.747 18.453 -1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -15.950 20.511 -2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -15.921 18.814 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.356 19.461 -2.365 1.00 0.00 H new ATOM 450 N SER A 31 -17.549 14.993 -0.850 1.00 0.00 N ATOM 451 CA SER A 31 -17.693 13.548 -0.512 1.00 0.00 C ATOM 452 C SER A 31 -16.274 12.991 -0.507 1.00 0.00 C ATOM 453 O SER A 31 -15.337 13.692 -0.821 1.00 0.00 O ATOM 454 CB SER A 31 -18.505 12.832 -1.594 1.00 0.00 C ATOM 455 OG SER A 31 -18.756 11.540 -1.062 1.00 0.00 O ATOM 0 H SER A 31 -17.189 15.150 -1.791 1.00 0.00 H new ATOM 0 HA SER A 31 -18.202 13.409 0.442 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.435 13.360 -1.806 1.00 0.00 H new ATOM 0 HB3 SER A 31 -17.951 12.773 -2.531 1.00 0.00 H new ATOM 0 HG SER A 31 -19.279 11.017 -1.705 1.00 0.00 H new ATOM 461 N ILE A 32 -16.137 11.741 -0.164 1.00 0.00 N ATOM 462 CA ILE A 32 -14.781 11.106 -0.138 1.00 0.00 C ATOM 463 C ILE A 32 -14.212 10.970 -1.563 1.00 0.00 C ATOM 464 O ILE A 32 -13.089 10.554 -1.764 1.00 0.00 O ATOM 465 CB ILE A 32 -14.942 9.738 0.547 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.584 9.000 0.729 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.918 8.831 -0.256 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.575 9.849 1.534 1.00 0.00 C ATOM 0 H ILE A 32 -16.906 11.126 0.101 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.070 11.720 0.414 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.352 9.935 1.537 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.751 8.052 1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.164 8.765 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -16.017 7.869 0.246 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.895 9.311 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -15.527 8.677 -1.262 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.640 9.299 1.640 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.388 10.786 1.010 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.984 10.061 2.522 1.00 0.00 H new ATOM 480 N GLY A 33 -15.039 11.341 -2.500 1.00 0.00 N ATOM 481 CA GLY A 33 -14.668 11.285 -3.950 1.00 0.00 C ATOM 482 C GLY A 33 -14.463 12.696 -4.523 1.00 0.00 C ATOM 483 O GLY A 33 -14.073 12.856 -5.661 1.00 0.00 O ATOM 0 H GLY A 33 -15.981 11.690 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.755 10.703 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.450 10.772 -4.509 1.00 0.00 H new ATOM 487 N ASP A 34 -14.723 13.677 -3.698 1.00 0.00 N ATOM 488 CA ASP A 34 -14.581 15.109 -4.085 1.00 0.00 C ATOM 489 C ASP A 34 -13.370 15.623 -3.332 1.00 0.00 C ATOM 490 O ASP A 34 -12.513 16.262 -3.894 1.00 0.00 O ATOM 491 CB ASP A 34 -15.832 15.857 -3.666 1.00 0.00 C ATOM 492 CG ASP A 34 -17.061 15.368 -4.454 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.011 15.459 -5.671 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.987 14.929 -3.794 1.00 0.00 O ATOM 0 H ASP A 34 -15.039 13.536 -2.738 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.455 15.243 -5.159 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.002 15.718 -2.598 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.693 16.926 -3.830 1.00 0.00 H new ATOM 499 N VAL A 35 -13.331 15.325 -2.066 1.00 0.00 N ATOM 500 CA VAL A 35 -12.196 15.746 -1.197 1.00 0.00 C ATOM 501 C VAL A 35 -10.949 15.117 -1.832 1.00 0.00 C ATOM 502 O VAL A 35 -9.873 15.676 -1.838 1.00 0.00 O ATOM 503 CB VAL A 35 -12.437 15.186 0.229 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.226 15.439 1.143 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.655 15.868 0.872 1.00 0.00 C ATOM 0 H VAL A 35 -14.056 14.794 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.089 16.828 -1.117 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.603 14.114 0.126 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.428 15.034 2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.346 14.951 0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.045 16.511 1.219 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.812 15.465 1.872 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.479 16.942 0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.540 15.682 0.263 1.00 0.00 H new ATOM 515 N ALA A 36 -11.190 13.951 -2.367 1.00 0.00 N ATOM 516 CA ALA A 36 -10.139 13.150 -3.029 1.00 0.00 C ATOM 517 C ALA A 36 -9.830 13.616 -4.445 1.00 0.00 C ATOM 518 O ALA A 36 -8.672 13.796 -4.761 1.00 0.00 O ATOM 519 CB ALA A 36 -10.617 11.713 -3.035 1.00 0.00 C ATOM 0 H ALA A 36 -12.110 13.511 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.205 13.264 -2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.869 11.083 -3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.770 11.376 -2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.557 11.644 -3.583 1.00 0.00 H new ATOM 525 N LYS A 37 -10.825 13.813 -5.273 1.00 0.00 N ATOM 526 CA LYS A 37 -10.494 14.268 -6.655 1.00 0.00 C ATOM 527 C LYS A 37 -10.155 15.754 -6.732 1.00 0.00 C ATOM 528 O LYS A 37 -9.536 16.182 -7.682 1.00 0.00 O ATOM 529 CB LYS A 37 -11.672 13.979 -7.589 1.00 0.00 C ATOM 530 CG LYS A 37 -11.807 12.448 -7.725 1.00 0.00 C ATOM 531 CD LYS A 37 -12.884 12.060 -8.776 1.00 0.00 C ATOM 532 CE LYS A 37 -12.239 11.825 -10.169 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.647 13.074 -10.730 1.00 0.00 N ATOM 0 H LYS A 37 -11.815 13.684 -5.063 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.607 13.714 -6.961 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.590 14.409 -7.189 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.506 14.435 -8.565 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.846 12.022 -8.013 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.069 12.018 -6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.403 11.157 -8.454 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.632 12.850 -8.845 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.464 11.063 -10.086 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.992 11.440 -10.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.443 12.938 -11.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.320 13.859 -10.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.765 13.297 -10.226 1.00 0.00 H new ATOM 547 N LYS A 38 -10.540 16.506 -5.738 1.00 0.00 N ATOM 548 CA LYS A 38 -10.252 17.960 -5.747 1.00 0.00 C ATOM 549 C LYS A 38 -8.875 18.155 -5.128 1.00 0.00 C ATOM 550 O LYS A 38 -8.048 18.823 -5.715 1.00 0.00 O ATOM 551 CB LYS A 38 -11.349 18.671 -4.937 1.00 0.00 C ATOM 552 CG LYS A 38 -11.221 20.193 -5.094 1.00 0.00 C ATOM 553 CD LYS A 38 -12.576 20.836 -4.734 1.00 0.00 C ATOM 554 CE LYS A 38 -12.503 22.349 -4.984 1.00 0.00 C ATOM 555 NZ LYS A 38 -13.854 22.955 -4.810 1.00 0.00 N ATOM 0 H LYS A 38 -11.044 16.170 -4.917 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.249 18.378 -6.753 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.332 18.344 -5.277 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.269 18.398 -3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.435 20.576 -4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.941 20.446 -6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.372 20.395 -5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.818 20.640 -3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.797 22.808 -4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.134 22.543 -5.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.799 23.980 -4.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.517 22.526 -5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.190 22.783 -3.841 1.00 0.00 H new ATOM 569 N LEU A 39 -8.626 17.571 -3.979 1.00 0.00 N ATOM 570 CA LEU A 39 -7.277 17.768 -3.383 1.00 0.00 C ATOM 571 C LEU A 39 -6.306 16.924 -4.229 1.00 0.00 C ATOM 572 O LEU A 39 -5.159 17.289 -4.370 1.00 0.00 O ATOM 573 CB LEU A 39 -7.408 17.372 -1.863 1.00 0.00 C ATOM 574 CG LEU A 39 -6.765 16.049 -1.453 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.279 16.316 -1.268 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.300 15.587 -0.077 1.00 0.00 C ATOM 0 H LEU A 39 -9.274 16.989 -3.449 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.885 18.785 -3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.967 18.168 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.467 17.331 -1.610 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.979 15.293 -2.208 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.778 15.394 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.855 16.676 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.138 17.069 -0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.830 14.643 0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.067 16.341 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.380 15.452 -0.133 1.00 0.00 H new ATOM 588 N GLY A 40 -6.767 15.833 -4.788 1.00 0.00 N ATOM 589 CA GLY A 40 -5.875 14.975 -5.630 1.00 0.00 C ATOM 590 C GLY A 40 -5.403 15.786 -6.830 1.00 0.00 C ATOM 591 O GLY A 40 -4.286 15.637 -7.284 1.00 0.00 O ATOM 0 H GLY A 40 -7.726 15.498 -4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.020 14.632 -5.046 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.411 14.086 -5.963 1.00 0.00 H new ATOM 595 N GLU A 41 -6.266 16.632 -7.330 1.00 0.00 N ATOM 596 CA GLU A 41 -5.860 17.458 -8.496 1.00 0.00 C ATOM 597 C GLU A 41 -4.813 18.452 -7.997 1.00 0.00 C ATOM 598 O GLU A 41 -3.785 18.615 -8.620 1.00 0.00 O ATOM 599 CB GLU A 41 -7.057 18.205 -9.034 1.00 0.00 C ATOM 600 CG GLU A 41 -7.948 17.225 -9.840 1.00 0.00 C ATOM 601 CD GLU A 41 -9.385 17.757 -10.066 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.696 18.846 -9.609 1.00 0.00 O ATOM 603 OE2 GLU A 41 -10.111 17.009 -10.703 1.00 0.00 O ATOM 0 H GLU A 41 -7.215 16.783 -6.987 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.458 16.835 -9.295 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.626 18.643 -8.214 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.732 19.027 -9.671 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.483 17.031 -10.806 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.998 16.272 -9.313 1.00 0.00 H new ATOM 610 N MET A 42 -5.102 19.078 -6.877 1.00 0.00 N ATOM 611 CA MET A 42 -4.138 20.074 -6.312 1.00 0.00 C ATOM 612 C MET A 42 -2.780 19.441 -6.093 1.00 0.00 C ATOM 613 O MET A 42 -1.773 20.065 -6.336 1.00 0.00 O ATOM 614 CB MET A 42 -4.632 20.590 -4.995 1.00 0.00 C ATOM 615 CG MET A 42 -5.922 21.381 -5.228 1.00 0.00 C ATOM 616 SD MET A 42 -6.472 22.487 -3.905 1.00 0.00 S ATOM 617 CE MET A 42 -8.031 21.669 -3.488 1.00 0.00 C ATOM 0 H MET A 42 -5.956 18.942 -6.336 1.00 0.00 H new ATOM 0 HA MET A 42 -4.053 20.892 -7.027 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.815 19.762 -4.310 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.878 21.226 -4.532 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.794 21.976 -6.132 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.723 20.669 -5.426 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.865 22.259 -3.869 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.053 20.677 -3.939 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.116 21.578 -2.405 1.00 0.00 H new ATOM 627 N TRP A 43 -2.817 18.229 -5.615 1.00 0.00 N ATOM 628 CA TRP A 43 -1.597 17.434 -5.346 1.00 0.00 C ATOM 629 C TRP A 43 -0.676 17.481 -6.549 1.00 0.00 C ATOM 630 O TRP A 43 0.502 17.742 -6.409 1.00 0.00 O ATOM 631 CB TRP A 43 -1.997 15.997 -5.066 1.00 0.00 C ATOM 632 CG TRP A 43 -0.750 15.127 -5.097 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.499 14.238 -6.082 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.261 15.115 -4.208 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.664 13.740 -5.728 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.215 14.197 -4.614 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.453 15.840 -3.041 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.358 13.998 -3.850 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.594 15.642 -2.269 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.551 14.718 -2.677 1.00 0.00 C ATOM 0 H TRP A 43 -3.684 17.741 -5.392 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.074 17.847 -4.484 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.485 15.923 -4.094 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.716 15.653 -5.810 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.103 13.997 -6.944 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.126 13.026 -6.291 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.287 16.562 -2.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.100 13.281 -4.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.736 16.203 -1.357 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.440 14.561 -2.085 1.00 0.00 H new ATOM 651 N ASN A 44 -1.262 17.243 -7.697 1.00 0.00 N ATOM 652 CA ASN A 44 -0.400 17.260 -8.916 1.00 0.00 C ATOM 653 C ASN A 44 -0.036 18.678 -9.395 1.00 0.00 C ATOM 654 O ASN A 44 0.446 18.880 -10.492 1.00 0.00 O ATOM 655 CB ASN A 44 -1.118 16.448 -10.046 1.00 0.00 C ATOM 656 CG ASN A 44 -2.403 17.083 -10.582 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.413 18.172 -11.119 1.00 0.00 O ATOM 658 ND2 ASN A 44 -3.517 16.419 -10.455 1.00 0.00 N ATOM 0 H ASN A 44 -2.253 17.047 -7.841 1.00 0.00 H new ATOM 0 HA ASN A 44 0.552 16.795 -8.659 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -0.423 16.315 -10.875 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.353 15.454 -9.665 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.389 16.815 -10.806 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.517 15.504 -10.005 1.00 0.00 H new ATOM 665 N ASN A 45 -0.295 19.606 -8.511 1.00 0.00 N ATOM 666 CA ASN A 45 -0.031 21.067 -8.705 1.00 0.00 C ATOM 667 C ASN A 45 0.277 21.630 -7.292 1.00 0.00 C ATOM 668 O ASN A 45 0.002 22.788 -7.034 1.00 0.00 O ATOM 669 CB ASN A 45 -1.274 21.808 -9.242 1.00 0.00 C ATOM 670 CG ASN A 45 -1.957 21.046 -10.371 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.168 20.620 -10.147 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.411 20.835 -11.436 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.706 19.394 -7.602 1.00 0.00 H new ATOM 0 HA ASN A 45 0.779 21.205 -9.421 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.983 21.961 -8.428 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.980 22.795 -9.598 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.463 21.174 -11.599 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.901 20.319 -12.167 1.00 0.00 H new ATOM 679 N THR A 46 0.844 20.831 -6.412 1.00 0.00 N ATOM 680 CA THR A 46 1.135 21.350 -5.037 1.00 0.00 C ATOM 681 C THR A 46 2.370 22.249 -5.074 1.00 0.00 C ATOM 682 O THR A 46 2.367 23.327 -4.512 1.00 0.00 O ATOM 683 CB THR A 46 1.341 20.129 -4.065 1.00 0.00 C ATOM 684 OG1 THR A 46 1.467 20.709 -2.775 1.00 0.00 O ATOM 685 CG2 THR A 46 2.673 19.364 -4.235 1.00 0.00 C ATOM 0 H THR A 46 1.112 19.862 -6.584 1.00 0.00 H new ATOM 0 HA THR A 46 0.300 21.948 -4.673 1.00 0.00 H new ATOM 0 HB THR A 46 0.518 19.437 -4.247 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.598 20.002 -2.110 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.715 18.543 -3.519 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.737 18.966 -5.248 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.507 20.043 -4.058 1.00 0.00 H new ATOM 693 N ALA A 47 3.375 21.761 -5.746 1.00 0.00 N ATOM 694 CA ALA A 47 4.665 22.489 -5.901 1.00 0.00 C ATOM 695 C ALA A 47 5.614 21.582 -6.668 1.00 0.00 C ATOM 696 O ALA A 47 6.186 21.992 -7.657 1.00 0.00 O ATOM 697 CB ALA A 47 5.308 22.802 -4.531 1.00 0.00 C ATOM 0 H ALA A 47 3.353 20.853 -6.211 1.00 0.00 H new ATOM 0 HA ALA A 47 4.479 23.430 -6.419 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.247 23.333 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.631 23.423 -3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.500 21.871 -3.998 1.00 0.00 H new ATOM 703 N ALA A 48 5.715 20.383 -6.142 1.00 0.00 N ATOM 704 CA ALA A 48 6.575 19.256 -6.652 1.00 0.00 C ATOM 705 C ALA A 48 7.762 19.239 -5.671 1.00 0.00 C ATOM 706 O ALA A 48 8.369 18.219 -5.405 1.00 0.00 O ATOM 707 CB ALA A 48 7.112 19.501 -8.085 1.00 0.00 C ATOM 0 H ALA A 48 5.190 20.120 -5.308 1.00 0.00 H new ATOM 0 HA ALA A 48 6.008 18.327 -6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.724 18.654 -8.394 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.274 19.614 -8.773 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.716 20.408 -8.097 1.00 0.00 H new ATOM 713 N ASP A 49 8.021 20.423 -5.165 1.00 0.00 N ATOM 714 CA ASP A 49 9.113 20.690 -4.192 1.00 0.00 C ATOM 715 C ASP A 49 8.520 20.601 -2.771 1.00 0.00 C ATOM 716 O ASP A 49 9.234 20.690 -1.790 1.00 0.00 O ATOM 717 CB ASP A 49 9.662 22.092 -4.473 1.00 0.00 C ATOM 718 CG ASP A 49 10.064 22.194 -5.956 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.060 21.575 -6.297 1.00 0.00 O ATOM 720 OD2 ASP A 49 9.345 22.882 -6.665 1.00 0.00 O ATOM 0 H ASP A 49 7.484 21.256 -5.407 1.00 0.00 H new ATOM 0 HA ASP A 49 9.924 19.967 -4.281 1.00 0.00 H new ATOM 0 HB2 ASP A 49 8.909 22.844 -4.236 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.524 22.292 -3.836 1.00 0.00 H new ATOM 725 N ASP A 50 7.223 20.425 -2.729 1.00 0.00 N ATOM 726 CA ASP A 50 6.450 20.309 -1.452 1.00 0.00 C ATOM 727 C ASP A 50 5.971 18.846 -1.393 1.00 0.00 C ATOM 728 O ASP A 50 5.414 18.405 -0.404 1.00 0.00 O ATOM 729 CB ASP A 50 5.264 21.302 -1.502 1.00 0.00 C ATOM 730 CG ASP A 50 4.540 21.373 -0.143 1.00 0.00 C ATOM 731 OD1 ASP A 50 3.749 20.480 0.118 1.00 0.00 O ATOM 732 OD2 ASP A 50 4.824 22.326 0.566 1.00 0.00 O ATOM 0 H ASP A 50 6.643 20.354 -3.565 1.00 0.00 H new ATOM 0 HA ASP A 50 7.037 20.550 -0.566 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.627 22.293 -1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.561 20.995 -2.276 1.00 0.00 H new ATOM 737 N LYS A 51 6.217 18.127 -2.465 1.00 0.00 N ATOM 738 CA LYS A 51 5.817 16.697 -2.544 1.00 0.00 C ATOM 739 C LYS A 51 7.000 15.999 -1.928 1.00 0.00 C ATOM 740 O LYS A 51 6.818 15.270 -0.987 1.00 0.00 O ATOM 741 CB LYS A 51 5.693 16.173 -3.976 1.00 0.00 C ATOM 742 CG LYS A 51 4.485 16.755 -4.686 1.00 0.00 C ATOM 743 CD LYS A 51 4.304 15.984 -6.008 1.00 0.00 C ATOM 744 CE LYS A 51 2.998 16.419 -6.656 1.00 0.00 C ATOM 745 NZ LYS A 51 2.746 15.630 -7.891 1.00 0.00 N ATOM 0 H LYS A 51 6.686 18.483 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 51 4.847 16.542 -2.072 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.596 16.421 -4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.616 15.086 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.594 16.663 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.630 17.818 -4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.141 16.181 -6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.293 14.910 -5.820 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.174 16.284 -5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.040 17.481 -6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.655 16.274 -8.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.539 14.978 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.867 15.085 -7.782 1.00 0.00 H new ATOM 759 N GLN A 52 8.159 16.248 -2.491 1.00 0.00 N ATOM 760 CA GLN A 52 9.450 15.656 -2.022 1.00 0.00 C ATOM 761 C GLN A 52 9.430 15.063 -0.587 1.00 0.00 C ATOM 762 O GLN A 52 9.771 13.912 -0.443 1.00 0.00 O ATOM 763 CB GLN A 52 10.533 16.770 -2.161 1.00 0.00 C ATOM 764 CG GLN A 52 11.794 16.213 -2.865 1.00 0.00 C ATOM 765 CD GLN A 52 11.510 15.765 -4.316 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.316 15.883 -4.838 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.395 15.291 -5.000 1.00 0.00 N flip ATOM 0 H GLN A 52 8.264 16.867 -3.295 1.00 0.00 H new ATOM 0 HA GLN A 52 9.667 14.788 -2.644 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.131 17.608 -2.731 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.798 17.153 -1.176 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.572 16.977 -2.869 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.181 15.368 -2.296 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.335 15.188 -4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.198 14.996 -5.956 1.00 0.00 H new ATOM 776 N PRO A 53 9.047 15.808 0.429 1.00 0.00 N ATOM 777 CA PRO A 53 8.769 15.249 1.792 1.00 0.00 C ATOM 778 C PRO A 53 7.843 14.009 1.809 1.00 0.00 C ATOM 779 O PRO A 53 8.222 12.940 2.247 1.00 0.00 O ATOM 780 CB PRO A 53 8.189 16.445 2.569 1.00 0.00 C ATOM 781 CG PRO A 53 7.679 17.383 1.446 1.00 0.00 C ATOM 782 CD PRO A 53 8.802 17.279 0.412 1.00 0.00 C ATOM 0 HA PRO A 53 9.676 14.849 2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.383 16.139 3.235 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.946 16.930 3.186 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.721 17.054 1.043 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.542 18.405 1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.496 17.638 -0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.685 17.850 0.699 1.00 0.00 H new ATOM 790 N TYR A 54 6.647 14.209 1.313 1.00 0.00 N ATOM 791 CA TYR A 54 5.614 13.121 1.253 1.00 0.00 C ATOM 792 C TYR A 54 6.071 12.028 0.296 1.00 0.00 C ATOM 793 O TYR A 54 5.997 10.848 0.570 1.00 0.00 O ATOM 794 CB TYR A 54 4.284 13.709 0.757 1.00 0.00 C ATOM 795 CG TYR A 54 3.766 14.753 1.753 1.00 0.00 C ATOM 796 CD1 TYR A 54 3.526 14.407 3.068 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.533 16.054 1.352 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.063 15.347 3.962 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.070 16.993 2.246 1.00 0.00 C ATOM 800 CZ TYR A 54 2.831 16.646 3.558 1.00 0.00 C ATOM 801 OH TYR A 54 2.366 17.590 4.452 1.00 0.00 O ATOM 0 H TYR A 54 6.333 15.104 0.937 1.00 0.00 H new ATOM 0 HA TYR A 54 5.480 12.696 2.248 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.423 14.167 -0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.548 12.914 0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 54 3.702 13.394 3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.716 16.338 0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.880 15.065 4.988 1.00 0.00 H new ATOM 0 HE2 TYR A 54 2.893 18.007 1.917 1.00 0.00 H new ATOM 0 HH TYR A 54 1.388 17.548 4.493 1.00 0.00 H new ATOM 811 N GLU A 55 6.533 12.480 -0.831 1.00 0.00 N ATOM 812 CA GLU A 55 7.029 11.566 -1.888 1.00 0.00 C ATOM 813 C GLU A 55 8.116 10.638 -1.327 1.00 0.00 C ATOM 814 O GLU A 55 8.033 9.441 -1.488 1.00 0.00 O ATOM 815 CB GLU A 55 7.537 12.464 -3.028 1.00 0.00 C ATOM 816 CG GLU A 55 6.642 12.257 -4.279 1.00 0.00 C ATOM 817 CD GLU A 55 6.985 13.245 -5.422 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.896 14.048 -5.266 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.291 13.136 -6.419 1.00 0.00 O ATOM 0 H GLU A 55 6.589 13.470 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 55 6.248 10.904 -2.262 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.516 13.509 -2.720 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.573 12.222 -3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.757 11.235 -4.639 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.596 12.380 -3.998 1.00 0.00 H new ATOM 826 N LYS A 56 9.108 11.201 -0.688 1.00 0.00 N ATOM 827 CA LYS A 56 10.223 10.402 -0.090 1.00 0.00 C ATOM 828 C LYS A 56 9.647 9.253 0.760 1.00 0.00 C ATOM 829 O LYS A 56 10.189 8.166 0.793 1.00 0.00 O ATOM 830 CB LYS A 56 11.083 11.368 0.749 1.00 0.00 C ATOM 831 CG LYS A 56 12.303 10.633 1.357 1.00 0.00 C ATOM 832 CD LYS A 56 13.354 11.658 1.865 1.00 0.00 C ATOM 833 CE LYS A 56 12.768 12.625 2.919 1.00 0.00 C ATOM 834 NZ LYS A 56 12.274 11.870 4.105 1.00 0.00 N ATOM 0 H LYS A 56 9.195 12.208 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 56 10.843 9.943 -0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.424 12.194 0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.479 11.800 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 56 11.979 9.996 2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.753 9.981 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.201 11.124 2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.736 12.232 1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.530 13.340 3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 56 11.952 13.199 2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.010 12.538 4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.443 11.305 3.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.024 11.239 4.452 1.00 0.00 H new ATOM 848 N LYS A 57 8.545 9.529 1.421 1.00 0.00 N ATOM 849 CA LYS A 57 7.906 8.474 2.274 1.00 0.00 C ATOM 850 C LYS A 57 7.358 7.415 1.318 1.00 0.00 C ATOM 851 O LYS A 57 7.734 6.263 1.406 1.00 0.00 O ATOM 852 CB LYS A 57 6.736 9.057 3.099 1.00 0.00 C ATOM 853 CG LYS A 57 7.205 9.810 4.355 1.00 0.00 C ATOM 854 CD LYS A 57 7.716 8.782 5.395 1.00 0.00 C ATOM 855 CE LYS A 57 7.558 9.366 6.807 1.00 0.00 C ATOM 856 NZ LYS A 57 7.925 8.339 7.820 1.00 0.00 N ATOM 0 H LYS A 57 8.065 10.429 1.407 1.00 0.00 H new ATOM 0 HA LYS A 57 8.635 8.064 2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.157 9.734 2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.068 8.248 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.998 10.513 4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.385 10.393 4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.155 7.851 5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.762 8.543 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.192 10.245 6.920 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.530 9.693 6.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.817 8.738 8.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.302 7.512 7.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.913 8.048 7.677 1.00 0.00 H new ATOM 870 N ALA A 58 6.483 7.854 0.441 1.00 0.00 N ATOM 871 CA ALA A 58 5.861 6.937 -0.569 1.00 0.00 C ATOM 872 C ALA A 58 6.934 5.985 -1.120 1.00 0.00 C ATOM 873 O ALA A 58 6.762 4.786 -1.145 1.00 0.00 O ATOM 874 CB ALA A 58 5.263 7.759 -1.720 1.00 0.00 C ATOM 0 H ALA A 58 6.170 8.823 0.382 1.00 0.00 H new ATOM 0 HA ALA A 58 5.068 6.359 -0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.812 7.088 -2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.501 8.433 -1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.050 8.341 -2.199 1.00 0.00 H new ATOM 880 N ALA A 59 8.020 6.587 -1.540 1.00 0.00 N ATOM 881 CA ALA A 59 9.181 5.843 -2.108 1.00 0.00 C ATOM 882 C ALA A 59 9.615 4.741 -1.142 1.00 0.00 C ATOM 883 O ALA A 59 9.598 3.591 -1.508 1.00 0.00 O ATOM 884 CB ALA A 59 10.345 6.814 -2.343 1.00 0.00 C ATOM 0 H ALA A 59 8.150 7.598 -1.510 1.00 0.00 H new ATOM 0 HA ALA A 59 8.890 5.390 -3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.194 6.271 -2.758 1.00 0.00 H new ATOM 0 HB2 ALA A 59 10.035 7.591 -3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.634 7.271 -1.397 1.00 0.00 H new ATOM 890 N LYS A 60 9.995 5.113 0.057 1.00 0.00 N ATOM 891 CA LYS A 60 10.434 4.127 1.092 1.00 0.00 C ATOM 892 C LYS A 60 9.479 2.927 1.133 1.00 0.00 C ATOM 893 O LYS A 60 9.897 1.789 1.115 1.00 0.00 O ATOM 894 CB LYS A 60 10.443 4.781 2.485 1.00 0.00 C ATOM 895 CG LYS A 60 11.284 3.886 3.438 1.00 0.00 C ATOM 896 CD LYS A 60 10.862 4.042 4.916 1.00 0.00 C ATOM 897 CE LYS A 60 10.856 5.506 5.387 1.00 0.00 C ATOM 898 NZ LYS A 60 10.573 5.546 6.852 1.00 0.00 N ATOM 0 H LYS A 60 10.019 6.084 0.368 1.00 0.00 H new ATOM 0 HA LYS A 60 11.438 3.794 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.868 5.783 2.431 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.426 4.886 2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.178 2.843 3.141 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.339 4.141 3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.867 3.619 5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.541 3.466 5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.818 5.973 5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.101 6.073 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.567 6.534 7.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.645 5.115 7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.309 5.017 7.362 1.00 0.00 H new ATOM 912 N LEU A 61 8.205 3.223 1.185 1.00 0.00 N ATOM 913 CA LEU A 61 7.187 2.127 1.228 1.00 0.00 C ATOM 914 C LEU A 61 7.281 1.294 -0.042 1.00 0.00 C ATOM 915 O LEU A 61 7.458 0.098 0.052 1.00 0.00 O ATOM 916 CB LEU A 61 5.807 2.763 1.378 1.00 0.00 C ATOM 917 CG LEU A 61 5.836 3.735 2.593 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.425 4.246 2.837 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.423 3.069 3.872 1.00 0.00 C ATOM 0 H LEU A 61 7.826 4.170 1.200 1.00 0.00 H new ATOM 0 HA LEU A 61 7.366 1.462 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.538 3.302 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.050 1.993 1.528 1.00 0.00 H new ATOM 0 HG LEU A 61 6.499 4.568 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.427 4.929 3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.070 4.771 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.765 3.405 3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.421 3.789 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.814 2.207 4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.445 2.744 3.677 1.00 0.00 H new ATOM 931 N LYS A 62 7.157 1.919 -1.188 1.00 0.00 N ATOM 932 CA LYS A 62 7.251 1.174 -2.491 1.00 0.00 C ATOM 933 C LYS A 62 8.468 0.241 -2.391 1.00 0.00 C ATOM 934 O LYS A 62 8.409 -0.926 -2.698 1.00 0.00 O ATOM 935 CB LYS A 62 7.438 2.178 -3.637 1.00 0.00 C ATOM 936 CG LYS A 62 6.143 2.988 -3.807 1.00 0.00 C ATOM 937 CD LYS A 62 6.393 4.113 -4.827 1.00 0.00 C ATOM 938 CE LYS A 62 5.067 4.824 -5.137 1.00 0.00 C ATOM 939 NZ LYS A 62 4.112 3.870 -5.775 1.00 0.00 N ATOM 0 H LYS A 62 6.993 2.921 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 62 6.347 0.598 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.273 2.844 -3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.679 1.654 -4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.335 2.341 -4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.832 3.408 -2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.116 4.825 -4.430 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.820 3.702 -5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.636 5.223 -4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.245 5.671 -5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.415 4.400 -6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.634 3.220 -6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.621 3.325 -5.038 1.00 0.00 H new ATOM 953 N GLU A 63 9.547 0.818 -1.944 1.00 0.00 N ATOM 954 CA GLU A 63 10.843 0.116 -1.756 1.00 0.00 C ATOM 955 C GLU A 63 10.625 -1.143 -0.895 1.00 0.00 C ATOM 956 O GLU A 63 10.921 -2.246 -1.314 1.00 0.00 O ATOM 957 CB GLU A 63 11.807 1.136 -1.081 1.00 0.00 C ATOM 958 CG GLU A 63 12.916 1.578 -2.050 1.00 0.00 C ATOM 959 CD GLU A 63 13.783 2.642 -1.350 1.00 0.00 C ATOM 960 OE1 GLU A 63 13.245 3.717 -1.121 1.00 0.00 O ATOM 961 OE2 GLU A 63 14.929 2.320 -1.079 1.00 0.00 O ATOM 0 H GLU A 63 9.581 1.805 -1.688 1.00 0.00 H new ATOM 0 HA GLU A 63 11.273 -0.222 -2.699 1.00 0.00 H new ATOM 0 HB2 GLU A 63 11.243 2.007 -0.747 1.00 0.00 H new ATOM 0 HB3 GLU A 63 12.253 0.686 -0.194 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.527 0.724 -2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.481 1.985 -2.963 1.00 0.00 H new ATOM 968 N LYS A 64 10.096 -0.935 0.288 1.00 0.00 N ATOM 969 CA LYS A 64 9.832 -2.064 1.239 1.00 0.00 C ATOM 970 C LYS A 64 9.050 -3.168 0.515 1.00 0.00 C ATOM 971 O LYS A 64 9.397 -4.333 0.552 1.00 0.00 O ATOM 972 CB LYS A 64 9.051 -1.465 2.439 1.00 0.00 C ATOM 973 CG LYS A 64 8.879 -2.480 3.602 1.00 0.00 C ATOM 974 CD LYS A 64 7.696 -3.452 3.351 1.00 0.00 C ATOM 975 CE LYS A 64 7.571 -4.420 4.541 1.00 0.00 C ATOM 976 NZ LYS A 64 8.781 -5.288 4.631 1.00 0.00 N ATOM 0 H LYS A 64 9.832 -0.015 0.641 1.00 0.00 H new ATOM 0 HA LYS A 64 10.750 -2.524 1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 64 9.575 -0.583 2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.069 -1.135 2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 64 9.799 -3.052 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 64 8.713 -1.940 4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.770 -2.891 3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 64 7.858 -4.010 2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.450 -3.856 5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.680 -5.037 4.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.490 -6.285 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.378 -5.140 3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.320 -5.045 5.487 1.00 0.00 H new ATOM 990 N TYR A 65 8.006 -2.721 -0.131 1.00 0.00 N ATOM 991 CA TYR A 65 7.095 -3.596 -0.907 1.00 0.00 C ATOM 992 C TYR A 65 7.913 -4.440 -1.864 1.00 0.00 C ATOM 993 O TYR A 65 7.856 -5.646 -1.806 1.00 0.00 O ATOM 994 CB TYR A 65 6.089 -2.647 -1.619 1.00 0.00 C ATOM 995 CG TYR A 65 5.572 -3.166 -2.984 1.00 0.00 C ATOM 996 CD1 TYR A 65 5.115 -4.457 -3.169 1.00 0.00 C ATOM 997 CD2 TYR A 65 5.563 -2.305 -4.070 1.00 0.00 C ATOM 998 CE1 TYR A 65 4.660 -4.868 -4.405 1.00 0.00 C ATOM 999 CE2 TYR A 65 5.109 -2.718 -5.304 1.00 0.00 C ATOM 1000 CZ TYR A 65 4.654 -4.005 -5.479 1.00 0.00 C ATOM 1001 OH TYR A 65 4.198 -4.426 -6.712 1.00 0.00 O ATOM 0 H TYR A 65 7.741 -1.736 -0.149 1.00 0.00 H new ATOM 0 HA TYR A 65 6.540 -4.300 -0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 65 5.236 -2.482 -0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.567 -1.679 -1.770 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.114 -5.149 -2.340 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.918 -1.292 -3.947 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.304 -5.880 -4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.110 -2.030 -6.136 1.00 0.00 H new ATOM 0 HH TYR A 65 4.264 -3.689 -7.354 1.00 0.00 H new ATOM 1011 N GLU A 66 8.646 -3.763 -2.701 1.00 0.00 N ATOM 1012 CA GLU A 66 9.517 -4.401 -3.718 1.00 0.00 C ATOM 1013 C GLU A 66 10.389 -5.529 -3.162 1.00 0.00 C ATOM 1014 O GLU A 66 10.747 -6.427 -3.896 1.00 0.00 O ATOM 1015 CB GLU A 66 10.404 -3.342 -4.323 1.00 0.00 C ATOM 1016 CG GLU A 66 9.547 -2.271 -5.045 1.00 0.00 C ATOM 1017 CD GLU A 66 9.207 -2.705 -6.481 1.00 0.00 C ATOM 1018 OE1 GLU A 66 8.410 -3.622 -6.609 1.00 0.00 O ATOM 1019 OE2 GLU A 66 9.770 -2.089 -7.373 1.00 0.00 O ATOM 0 H GLU A 66 8.675 -2.744 -2.719 1.00 0.00 H new ATOM 0 HA GLU A 66 8.862 -4.855 -4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.005 -2.872 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.098 -3.799 -5.029 1.00 0.00 H new ATOM 0 HG2 GLU A 66 8.627 -2.101 -4.486 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.086 -1.324 -5.067 1.00 0.00 H new ATOM 1026 N LYS A 67 10.701 -5.456 -1.892 1.00 0.00 N ATOM 1027 CA LYS A 67 11.561 -6.511 -1.272 1.00 0.00 C ATOM 1028 C LYS A 67 10.751 -7.663 -0.679 1.00 0.00 C ATOM 1029 O LYS A 67 11.243 -8.763 -0.524 1.00 0.00 O ATOM 1030 CB LYS A 67 12.422 -5.919 -0.122 1.00 0.00 C ATOM 1031 CG LYS A 67 13.003 -4.501 -0.390 1.00 0.00 C ATOM 1032 CD LYS A 67 13.438 -4.284 -1.863 1.00 0.00 C ATOM 1033 CE LYS A 67 14.424 -3.101 -1.960 1.00 0.00 C ATOM 1034 NZ LYS A 67 13.829 -1.863 -1.379 1.00 0.00 N ATOM 0 H LYS A 67 10.399 -4.715 -1.260 1.00 0.00 H new ATOM 0 HA LYS A 67 12.186 -6.888 -2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.814 -5.880 0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 67 13.249 -6.601 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.255 -3.754 -0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 67 13.861 -4.338 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.906 -5.190 -2.248 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.563 -4.089 -2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 67 15.346 -3.347 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 67 14.688 -2.927 -3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 14.460 -1.056 -1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.903 -1.684 -1.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.709 -1.984 -0.353 1.00 0.00 H new ATOM 1048 N ASP A 68 9.524 -7.359 -0.385 1.00 0.00 N ATOM 1049 CA ASP A 68 8.573 -8.323 0.214 1.00 0.00 C ATOM 1050 C ASP A 68 7.750 -8.934 -0.889 1.00 0.00 C ATOM 1051 O ASP A 68 7.108 -9.947 -0.687 1.00 0.00 O ATOM 1052 CB ASP A 68 7.712 -7.551 1.177 1.00 0.00 C ATOM 1053 CG ASP A 68 7.248 -8.422 2.357 1.00 0.00 C ATOM 1054 OD1 ASP A 68 6.553 -9.392 2.098 1.00 0.00 O ATOM 1055 OD2 ASP A 68 7.623 -8.058 3.460 1.00 0.00 O ATOM 0 H ASP A 68 9.124 -6.434 -0.545 1.00 0.00 H new ATOM 0 HA ASP A 68 9.080 -9.130 0.743 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.269 -6.694 1.555 1.00 0.00 H new ATOM 0 HB3 ASP A 68 6.842 -7.158 0.651 1.00 0.00 H new ATOM 1060 N ILE A 69 7.797 -8.298 -2.031 1.00 0.00 N ATOM 1061 CA ILE A 69 7.021 -8.830 -3.170 1.00 0.00 C ATOM 1062 C ILE A 69 8.029 -9.659 -3.895 1.00 0.00 C ATOM 1063 O ILE A 69 7.732 -10.759 -4.276 1.00 0.00 O ATOM 1064 CB ILE A 69 6.481 -7.677 -4.070 1.00 0.00 C ATOM 1065 CG1 ILE A 69 5.771 -8.263 -5.301 1.00 0.00 C ATOM 1066 CG2 ILE A 69 7.597 -6.834 -4.638 1.00 0.00 C ATOM 1067 CD1 ILE A 69 4.774 -9.317 -4.888 1.00 0.00 C ATOM 0 H ILE A 69 8.331 -7.449 -2.215 1.00 0.00 H new ATOM 0 HA ILE A 69 6.138 -9.393 -2.868 1.00 0.00 H new ATOM 0 HB ILE A 69 5.822 -7.083 -3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 69 5.263 -7.468 -5.847 1.00 0.00 H new ATOM 0 HG13 ILE A 69 6.506 -8.696 -5.979 1.00 0.00 H new ATOM 0 HG21 ILE A 69 7.176 -6.043 -5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 69 8.169 -6.390 -3.823 1.00 0.00 H new ATOM 0 HG23 ILE A 69 8.253 -7.459 -5.243 1.00 0.00 H new ATOM 0 HD11 ILE A 69 4.282 -9.719 -5.774 1.00 0.00 H new ATOM 0 HD12 ILE A 69 5.290 -10.121 -4.363 1.00 0.00 H new ATOM 0 HD13 ILE A 69 4.028 -8.874 -4.229 1.00 0.00 H new ATOM 1079 N ALA A 70 9.195 -9.109 -4.056 1.00 0.00 N ATOM 1080 CA ALA A 70 10.278 -9.849 -4.754 1.00 0.00 C ATOM 1081 C ALA A 70 10.530 -11.128 -3.958 1.00 0.00 C ATOM 1082 O ALA A 70 10.860 -12.143 -4.536 1.00 0.00 O ATOM 1083 CB ALA A 70 11.560 -9.010 -4.803 1.00 0.00 C ATOM 0 H ALA A 70 9.447 -8.175 -3.733 1.00 0.00 H new ATOM 0 HA ALA A 70 9.986 -10.072 -5.780 1.00 0.00 H new ATOM 0 HB1 ALA A 70 12.341 -9.569 -5.318 1.00 0.00 H new ATOM 0 HB2 ALA A 70 11.366 -8.080 -5.338 1.00 0.00 H new ATOM 0 HB3 ALA A 70 11.885 -8.783 -3.788 1.00 0.00 H new ATOM 1089 N ALA A 71 10.354 -11.031 -2.659 1.00 0.00 N ATOM 1090 CA ALA A 71 10.573 -12.215 -1.777 1.00 0.00 C ATOM 1091 C ALA A 71 9.357 -13.152 -1.836 1.00 0.00 C ATOM 1092 O ALA A 71 9.490 -14.350 -1.677 1.00 0.00 O ATOM 1093 CB ALA A 71 10.782 -11.742 -0.331 1.00 0.00 C ATOM 0 H ALA A 71 10.068 -10.180 -2.175 1.00 0.00 H new ATOM 0 HA ALA A 71 11.455 -12.755 -2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.942 -12.605 0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.653 -11.088 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.900 -11.197 0.005 1.00 0.00 H new ATOM 1099 N TYR A 72 8.209 -12.569 -2.070 1.00 0.00 N ATOM 1100 CA TYR A 72 6.940 -13.356 -2.153 1.00 0.00 C ATOM 1101 C TYR A 72 6.697 -14.077 -3.494 1.00 0.00 C ATOM 1102 O TYR A 72 6.413 -15.259 -3.521 1.00 0.00 O ATOM 1103 CB TYR A 72 5.829 -12.372 -1.870 1.00 0.00 C ATOM 1104 CG TYR A 72 4.424 -12.901 -2.195 1.00 0.00 C ATOM 1105 CD1 TYR A 72 4.000 -14.164 -1.829 1.00 0.00 C ATOM 1106 CD2 TYR A 72 3.552 -12.081 -2.885 1.00 0.00 C ATOM 1107 CE1 TYR A 72 2.728 -14.590 -2.151 1.00 0.00 C ATOM 1108 CE2 TYR A 72 2.289 -12.507 -3.207 1.00 0.00 C ATOM 1109 CZ TYR A 72 1.864 -13.764 -2.842 1.00 0.00 C ATOM 1110 OH TYR A 72 0.590 -14.187 -3.166 1.00 0.00 O ATOM 0 H TYR A 72 8.095 -11.565 -2.209 1.00 0.00 H new ATOM 0 HA TYR A 72 6.991 -14.172 -1.432 1.00 0.00 H new ATOM 0 HB2 TYR A 72 5.866 -12.092 -0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 72 6.006 -11.465 -2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 72 4.667 -14.820 -1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 72 3.870 -11.090 -3.175 1.00 0.00 H new ATOM 0 HE1 TYR A 72 2.405 -15.579 -1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 72 1.624 -11.852 -3.750 1.00 0.00 H new ATOM 0 HH TYR A 72 -0.063 -13.525 -2.857 1.00 0.00 H new ATOM 1120 N ARG A 73 6.830 -13.332 -4.558 1.00 0.00 N ATOM 1121 CA ARG A 73 6.624 -13.849 -5.934 1.00 0.00 C ATOM 1122 C ARG A 73 7.766 -14.785 -6.253 1.00 0.00 C ATOM 1123 O ARG A 73 7.568 -15.727 -6.995 1.00 0.00 O ATOM 1124 CB ARG A 73 6.577 -12.649 -6.929 1.00 0.00 C ATOM 1125 CG ARG A 73 7.958 -11.965 -7.131 1.00 0.00 C ATOM 1126 CD ARG A 73 7.826 -10.813 -8.144 1.00 0.00 C ATOM 1127 NE ARG A 73 7.657 -11.413 -9.503 1.00 0.00 N ATOM 1128 CZ ARG A 73 6.567 -11.203 -10.188 1.00 0.00 C ATOM 1129 NH1 ARG A 73 6.346 -10.015 -10.681 1.00 0.00 N ATOM 1130 NH2 ARG A 73 5.738 -12.196 -10.360 1.00 0.00 N ATOM 0 H ARG A 73 7.084 -12.345 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 73 5.682 -14.392 -6.019 1.00 0.00 H new ATOM 0 HB2 ARG A 73 6.208 -12.999 -7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 73 5.863 -11.911 -6.564 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.328 -11.584 -6.179 1.00 0.00 H new ATOM 0 HG3 ARG A 73 8.686 -12.693 -7.488 1.00 0.00 H new ATOM 0 HD2 ARG A 73 6.972 -10.183 -7.896 1.00 0.00 H new ATOM 0 HD3 ARG A 73 8.710 -10.176 -8.115 1.00 0.00 H new ATOM 0 HE ARG A 73 8.399 -11.991 -9.897 1.00 0.00 H new ATOM 0 HH11 ARG A 73 7.021 -9.266 -10.529 1.00 0.00 H new ATOM 0 HH12 ARG A 73 5.498 -9.836 -11.219 1.00 0.00 H new ATOM 0 HH21 ARG A 73 5.949 -13.111 -9.962 1.00 0.00 H new ATOM 0 HH22 ARG A 73 4.879 -12.057 -10.892 1.00 0.00 H new ATOM 1144 N ALA A 74 8.904 -14.450 -5.679 1.00 0.00 N ATOM 1145 CA ALA A 74 10.177 -15.229 -5.831 1.00 0.00 C ATOM 1146 C ALA A 74 9.924 -16.658 -6.312 1.00 0.00 C ATOM 1147 O ALA A 74 10.503 -17.128 -7.273 1.00 0.00 O ATOM 1148 CB ALA A 74 10.885 -15.281 -4.479 1.00 0.00 C ATOM 0 H ALA A 74 9.002 -13.628 -5.084 1.00 0.00 H new ATOM 0 HA ALA A 74 10.790 -14.728 -6.580 1.00 0.00 H new ATOM 0 HB1 ALA A 74 11.813 -15.845 -4.576 1.00 0.00 H new ATOM 0 HB2 ALA A 74 11.109 -14.267 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.239 -15.768 -3.748 1.00 0.00 H new ATOM 1154 N LYS A 75 9.033 -17.280 -5.578 1.00 0.00 N ATOM 1155 CA LYS A 75 8.632 -18.688 -5.863 1.00 0.00 C ATOM 1156 C LYS A 75 7.143 -18.929 -5.606 1.00 0.00 C ATOM 1157 O LYS A 75 6.429 -19.345 -6.497 1.00 0.00 O ATOM 1158 CB LYS A 75 9.525 -19.622 -4.991 1.00 0.00 C ATOM 1159 CG LYS A 75 9.595 -19.165 -3.506 1.00 0.00 C ATOM 1160 CD LYS A 75 10.826 -19.828 -2.837 1.00 0.00 C ATOM 1161 CE LYS A 75 11.286 -18.998 -1.624 1.00 0.00 C ATOM 1162 NZ LYS A 75 10.205 -18.906 -0.607 1.00 0.00 N ATOM 0 H LYS A 75 8.559 -16.860 -4.778 1.00 0.00 H new ATOM 0 HA LYS A 75 8.783 -18.904 -6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.134 -20.639 -5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.532 -19.648 -5.407 1.00 0.00 H new ATOM 0 HG2 LYS A 75 9.673 -18.079 -3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 75 8.682 -19.447 -2.981 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.575 -20.840 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 75 11.639 -19.912 -3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 75 12.171 -19.454 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 75 11.572 -17.998 -1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 10.582 -18.477 0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.430 -18.318 -0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 9.846 -19.859 -0.395 1.00 0.00 H new ATOM 1176 N GLY A 76 6.719 -18.659 -4.396 1.00 0.00 N ATOM 1177 CA GLY A 76 5.300 -18.853 -4.010 1.00 0.00 C ATOM 1178 C GLY A 76 5.327 -20.031 -3.047 1.00 0.00 C ATOM 1179 O GLY A 76 4.800 -21.085 -3.344 1.00 0.00 O ATOM 0 H GLY A 76 7.316 -18.305 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 76 4.892 -17.961 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 76 4.677 -19.065 -4.879 1.00 0.00 H new ATOM 1183 N LYS A 77 5.957 -19.809 -1.920 1.00 0.00 N ATOM 1184 CA LYS A 77 6.086 -20.859 -0.856 1.00 0.00 C ATOM 1185 C LYS A 77 6.709 -22.149 -1.456 1.00 0.00 C ATOM 1186 O LYS A 77 7.114 -22.153 -2.604 1.00 0.00 O ATOM 1187 CB LYS A 77 4.669 -21.165 -0.268 1.00 0.00 C ATOM 1188 CG LYS A 77 3.852 -19.866 -0.086 1.00 0.00 C ATOM 1189 CD LYS A 77 2.661 -20.158 0.862 1.00 0.00 C ATOM 1190 CE LYS A 77 1.607 -19.045 0.759 1.00 0.00 C ATOM 1191 NZ LYS A 77 0.934 -19.116 -0.569 1.00 0.00 N ATOM 0 H LYS A 77 6.400 -18.921 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 77 6.739 -20.498 -0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.135 -21.845 -0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 77 4.771 -21.672 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 77 4.481 -19.079 0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 77 3.489 -19.509 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 77 2.212 -21.118 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 77 3.017 -20.236 1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.872 -19.151 1.557 1.00 0.00 H new ATOM 0 HE3 LYS A 77 2.078 -18.071 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.093 -18.505 -0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.591 -18.796 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.648 -20.097 -0.761 1.00 0.00 H new ATOM 1205 N PRO A 78 6.785 -23.208 -0.682 1.00 0.00 N ATOM 1206 CA PRO A 78 7.076 -24.566 -1.214 1.00 0.00 C ATOM 1207 C PRO A 78 5.899 -25.156 -2.015 1.00 0.00 C ATOM 1208 O PRO A 78 6.119 -25.925 -2.933 1.00 0.00 O ATOM 1209 CB PRO A 78 7.434 -25.392 0.046 1.00 0.00 C ATOM 1210 CG PRO A 78 7.682 -24.318 1.146 1.00 0.00 C ATOM 1211 CD PRO A 78 6.648 -23.242 0.797 1.00 0.00 C ATOM 0 HA PRO A 78 7.888 -24.563 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 78 6.624 -26.067 0.323 1.00 0.00 H new ATOM 0 HB3 PRO A 78 8.319 -26.006 -0.118 1.00 0.00 H new ATOM 0 HG2 PRO A 78 7.528 -24.720 2.148 1.00 0.00 H new ATOM 0 HG3 PRO A 78 8.700 -23.929 1.112 1.00 0.00 H new ATOM 0 HD2 PRO A 78 5.642 -23.515 1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 78 6.878 -22.281 1.257 1.00 0.00 H new ATOM 1219 N ASP A 79 4.695 -24.785 -1.647 1.00 0.00 N ATOM 1220 CA ASP A 79 3.487 -25.318 -2.368 1.00 0.00 C ATOM 1221 C ASP A 79 2.361 -24.303 -2.702 1.00 0.00 C ATOM 1222 O ASP A 79 1.309 -24.326 -2.090 1.00 0.00 O ATOM 1223 CB ASP A 79 2.948 -26.498 -1.497 1.00 0.00 C ATOM 1224 CG ASP A 79 1.958 -27.406 -2.275 1.00 0.00 C ATOM 1225 OD1 ASP A 79 0.861 -26.957 -2.561 1.00 0.00 O ATOM 1226 OD2 ASP A 79 2.367 -28.526 -2.547 1.00 0.00 O ATOM 0 H ASP A 79 4.494 -24.140 -0.883 1.00 0.00 H new ATOM 0 HA ASP A 79 3.811 -25.624 -3.363 1.00 0.00 H new ATOM 0 HB2 ASP A 79 3.787 -27.098 -1.145 1.00 0.00 H new ATOM 0 HB3 ASP A 79 2.451 -26.096 -0.614 1.00 0.00 H new ATOM 1231 N ALA A 80 2.598 -23.425 -3.645 1.00 0.00 N ATOM 1232 CA ALA A 80 1.544 -22.429 -4.026 1.00 0.00 C ATOM 1233 C ALA A 80 1.685 -22.037 -5.511 1.00 0.00 C ATOM 1234 O ALA A 80 2.153 -20.962 -5.840 1.00 0.00 O ATOM 1235 CB ALA A 80 1.669 -21.192 -3.111 1.00 0.00 C ATOM 0 H ALA A 80 3.472 -23.353 -4.167 1.00 0.00 H new ATOM 0 HA ALA A 80 0.556 -22.871 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 80 0.906 -20.461 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 80 1.533 -21.493 -2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 80 2.657 -20.747 -3.233 1.00 0.00 H new ATOM 1241 N ALA A 81 1.265 -22.941 -6.366 1.00 0.00 N ATOM 1242 CA ALA A 81 1.336 -22.711 -7.847 1.00 0.00 C ATOM 1243 C ALA A 81 -0.072 -22.552 -8.466 1.00 0.00 C ATOM 1244 O ALA A 81 -1.030 -22.702 -7.722 1.00 0.00 O ATOM 1245 CB ALA A 81 2.060 -23.909 -8.479 1.00 0.00 C ATOM 1246 OXT ALA A 81 -0.113 -22.287 -9.657 1.00 0.00 O ATOM 0 H ALA A 81 0.870 -23.842 -6.096 1.00 0.00 H new ATOM 0 HA ALA A 81 1.878 -21.786 -8.042 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.125 -23.767 -9.558 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.064 -23.989 -8.062 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.505 -24.823 -8.266 1.00 0.00 H new TER 1252 ALA A 81 HETATM 1253 C1 BME A 82 -6.419 9.650 -1.296 1.00 0.00 C HETATM 1254 C2 BME A 82 -6.771 9.267 0.148 1.00 0.00 C HETATM 1255 O1 BME A 82 -5.156 10.290 -1.188 1.00 0.00 O HETATM 1256 S2 BME A 82 -6.915 10.579 1.386 1.00 0.00 S HETATM 0 HO1 BME A 82 -5.194 11.165 -1.627 1.00 0.00 H new HETATM 0 H22 BME A 82 -7.719 8.729 0.125 1.00 0.00 H new HETATM 0 H21 BME A 82 -6.014 8.565 0.497 1.00 0.00 H new HETATM 0 H12 BME A 82 -6.367 8.772 -1.940 1.00 0.00 H new HETATM 0 H11 BME A 82 -7.168 10.316 -1.725 1.00 0.00 H new