USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -158:sc= -0.0204 (180deg=-0.693) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.29 K(o=-4.3,f=-5.1!) USER MOD Single : A 8 SER OG : rot -28:sc= 0.102 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0275) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.6 X(o=-1.6,f=-1.4) USER MOD Single : B 4 LYS NZ :NH3+ 147:sc= -0.019 (180deg=-0.327) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HE2:sc= -4.82! C(o=-4.8!,f=-6.6!) USER MOD Single : B 8 SER OG : rot 60:sc= 0.0349! USER MOD Single : B 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 161:sc= -0.0103 (180deg=-0.234) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -3.936 11.712 4.065 1.00 0.00 N ATOM 30 CA GLY A 3 -3.222 11.823 5.368 1.00 0.00 C ATOM 31 C GLY A 3 -2.848 10.426 5.860 1.00 0.00 C ATOM 32 O GLY A 3 -2.444 10.237 6.990 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.326 12.433 5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.856 12.322 6.101 1.00 0.00 H new ATOM 36 N LYS A 4 -2.974 9.448 5.011 1.00 0.00 N ATOM 37 CA LYS A 4 -2.620 8.057 5.403 1.00 0.00 C ATOM 38 C LYS A 4 -1.842 7.420 4.255 1.00 0.00 C ATOM 39 O LYS A 4 -0.878 6.709 4.460 1.00 0.00 O ATOM 40 CB LYS A 4 -3.892 7.249 5.676 1.00 0.00 C ATOM 41 CG LYS A 4 -5.050 7.809 4.845 1.00 0.00 C ATOM 42 CD LYS A 4 -6.355 7.121 5.252 1.00 0.00 C ATOM 43 CE LYS A 4 -6.708 7.500 6.692 1.00 0.00 C ATOM 44 NZ LYS A 4 -7.811 8.503 6.689 1.00 0.00 N ATOM 0 H LYS A 4 -3.310 9.553 4.054 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.015 8.068 6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.728 6.200 5.428 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.140 7.291 6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.132 8.885 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.859 7.650 3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.160 7.418 4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.250 6.040 5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.011 6.613 7.248 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.832 7.909 7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.050 8.759 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.506 9.353 6.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.648 8.097 6.224 1.00 0.00 H new ATOM 58 N TYR A 5 -2.249 7.685 3.044 1.00 0.00 N ATOM 59 CA TYR A 5 -1.539 7.119 1.878 1.00 0.00 C ATOM 60 C TYR A 5 -0.143 7.725 1.794 1.00 0.00 C ATOM 61 O TYR A 5 0.752 7.169 1.190 1.00 0.00 O ATOM 62 CB TYR A 5 -2.319 7.452 0.614 1.00 0.00 C ATOM 63 CG TYR A 5 -3.784 7.157 0.830 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.273 5.860 0.635 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.654 8.182 1.222 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.632 5.587 0.833 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.013 7.910 1.420 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.502 6.612 1.226 1.00 0.00 C ATOM 69 OH TYR A 5 -7.842 6.344 1.420 1.00 0.00 O ATOM 0 H TYR A 5 -3.050 8.275 2.817 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.456 6.037 1.982 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.183 8.503 0.357 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.940 6.867 -0.224 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.602 5.070 0.332 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.276 9.183 1.372 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.009 4.586 0.683 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.684 8.701 1.722 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.304 7.165 1.691 1.00 0.00 H new ATOM 79 N LEU A 6 0.052 8.869 2.391 1.00 0.00 N ATOM 80 CA LEU A 6 1.391 9.508 2.334 1.00 0.00 C ATOM 81 C LEU A 6 2.077 9.401 3.695 1.00 0.00 C ATOM 82 O LEU A 6 3.169 9.898 3.890 1.00 0.00 O ATOM 83 CB LEU A 6 1.216 10.980 1.963 1.00 0.00 C ATOM 84 CG LEU A 6 1.087 11.122 0.444 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.477 11.061 -0.189 1.00 0.00 C ATOM 86 CD2 LEU A 6 0.223 9.984 -0.116 1.00 0.00 C ATOM 0 H LEU A 6 -0.657 9.385 2.913 1.00 0.00 H new ATOM 0 HA LEU A 6 2.007 9.005 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.329 11.384 2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.068 11.558 2.320 1.00 0.00 H new ATOM 0 HG LEU A 6 0.616 12.077 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.389 11.162 -1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.091 11.872 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.944 10.105 0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.136 10.092 -1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.688 9.026 0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.769 10.025 0.334 1.00 0.00 H new ATOM 98 N HIS A 7 1.450 8.759 4.641 1.00 0.00 N ATOM 99 CA HIS A 7 2.076 8.630 5.984 1.00 0.00 C ATOM 100 C HIS A 7 1.885 7.208 6.506 1.00 0.00 C ATOM 101 O HIS A 7 2.019 6.948 7.685 1.00 0.00 O ATOM 102 CB HIS A 7 1.423 9.623 6.947 1.00 0.00 C ATOM 103 CG HIS A 7 1.213 10.934 6.243 1.00 0.00 C ATOM 104 ND1 HIS A 7 2.236 11.582 5.568 1.00 0.00 N ATOM 105 CD2 HIS A 7 0.104 11.731 6.097 1.00 0.00 C ATOM 106 CE1 HIS A 7 1.726 12.714 5.049 1.00 0.00 C ATOM 107 NE2 HIS A 7 0.431 12.855 5.343 1.00 0.00 N ATOM 0 H HIS A 7 0.535 8.320 4.542 1.00 0.00 H new ATOM 0 HA HIS A 7 3.142 8.844 5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.470 9.231 7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.054 9.765 7.824 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.200 11.259 5.481 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.873 11.518 6.505 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.295 13.423 4.465 1.00 0.00 H new ATOM 115 N SER A 8 1.577 6.282 5.641 1.00 0.00 N ATOM 116 CA SER A 8 1.387 4.882 6.104 1.00 0.00 C ATOM 117 C SER A 8 1.294 3.945 4.904 1.00 0.00 C ATOM 118 O SER A 8 1.802 2.842 4.929 1.00 0.00 O ATOM 119 CB SER A 8 0.103 4.785 6.927 1.00 0.00 C ATOM 120 OG SER A 8 0.185 3.661 7.793 1.00 0.00 O ATOM 0 H SER A 8 1.450 6.434 4.640 1.00 0.00 H new ATOM 0 HA SER A 8 2.238 4.592 6.720 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.040 5.696 7.508 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.759 4.688 6.267 1.00 0.00 H new ATOM 0 HG SER A 8 0.773 2.985 7.397 1.00 0.00 H new ATOM 126 N ALA A 9 0.659 4.368 3.850 1.00 0.00 N ATOM 127 CA ALA A 9 0.555 3.482 2.662 1.00 0.00 C ATOM 128 C ALA A 9 1.955 3.193 2.139 1.00 0.00 C ATOM 129 O ALA A 9 2.423 2.074 2.186 1.00 0.00 O ATOM 130 CB ALA A 9 -0.247 4.165 1.561 1.00 0.00 C ATOM 0 H ALA A 9 0.211 5.280 3.760 1.00 0.00 H new ATOM 0 HA ALA A 9 0.054 2.558 2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.315 3.504 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.249 4.389 1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.249 5.091 1.271 1.00 0.00 H new ATOM 136 N LYS A 10 2.611 4.207 1.636 1.00 0.00 N ATOM 137 CA LYS A 10 3.997 4.039 1.090 1.00 0.00 C ATOM 138 C LYS A 10 4.730 2.920 1.834 1.00 0.00 C ATOM 139 O LYS A 10 5.255 2.006 1.231 1.00 0.00 O ATOM 140 CB LYS A 10 4.776 5.343 1.259 1.00 0.00 C ATOM 141 CG LYS A 10 5.085 5.943 -0.114 1.00 0.00 C ATOM 142 CD LYS A 10 6.352 6.797 -0.026 1.00 0.00 C ATOM 143 CE LYS A 10 7.503 5.949 0.519 1.00 0.00 C ATOM 144 NZ LYS A 10 8.752 6.258 -0.234 1.00 0.00 N ATOM 0 H LYS A 10 2.243 5.157 1.579 1.00 0.00 H new ATOM 0 HA LYS A 10 3.927 3.781 0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.196 6.050 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.703 5.156 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.220 5.148 -0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.247 6.551 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.609 7.188 -1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.180 7.656 0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.647 6.152 1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.263 4.890 0.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.533 5.681 0.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.612 6.043 -1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.983 7.266 -0.124 1.00 0.00 H new ATOM 158 N LYS A 11 4.759 2.976 3.141 1.00 0.00 N ATOM 159 CA LYS A 11 5.448 1.902 3.910 1.00 0.00 C ATOM 160 C LYS A 11 5.047 0.551 3.324 1.00 0.00 C ATOM 161 O LYS A 11 5.847 -0.140 2.724 1.00 0.00 O ATOM 162 CB LYS A 11 5.023 1.972 5.379 1.00 0.00 C ATOM 163 CG LYS A 11 5.908 2.973 6.124 1.00 0.00 C ATOM 164 CD LYS A 11 6.759 2.229 7.155 1.00 0.00 C ATOM 165 CE LYS A 11 8.017 3.044 7.460 1.00 0.00 C ATOM 166 NZ LYS A 11 7.640 4.276 8.209 1.00 0.00 N ATOM 0 H LYS A 11 4.338 3.715 3.704 1.00 0.00 H new ATOM 0 HA LYS A 11 6.529 2.030 3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.978 2.272 5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.105 0.987 5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.550 3.502 5.420 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.291 3.723 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.186 2.069 8.068 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.033 1.245 6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.716 2.448 8.047 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.525 3.310 6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.498 4.814 8.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.015 4.863 7.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.144 4.012 9.084 1.00 0.00 H new ATOM 180 N PHE A 12 3.806 0.179 3.468 1.00 0.00 N ATOM 181 CA PHE A 12 3.355 -1.111 2.891 1.00 0.00 C ATOM 182 C PHE A 12 3.411 -0.988 1.370 1.00 0.00 C ATOM 183 O PHE A 12 3.695 -1.931 0.667 1.00 0.00 O ATOM 184 CB PHE A 12 1.918 -1.406 3.333 1.00 0.00 C ATOM 185 CG PHE A 12 1.695 -0.876 4.730 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.324 -1.490 5.821 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.855 0.225 4.936 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.114 -1.001 7.116 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.644 0.712 6.230 1.00 0.00 C ATOM 190 CZ PHE A 12 1.274 0.100 7.320 1.00 0.00 C ATOM 0 H PHE A 12 3.089 0.713 3.959 1.00 0.00 H new ATOM 0 HA PHE A 12 3.996 -1.924 3.233 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.213 -0.944 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.733 -2.480 3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.971 -2.340 5.663 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.370 0.698 4.095 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.600 -1.473 7.957 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.005 1.560 6.388 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.112 0.477 8.319 1.00 0.00 H new ATOM 200 N GLY A 13 3.148 0.184 0.859 1.00 0.00 N ATOM 201 CA GLY A 13 3.191 0.382 -0.615 1.00 0.00 C ATOM 202 C GLY A 13 4.429 -0.311 -1.180 1.00 0.00 C ATOM 203 O GLY A 13 4.437 -0.771 -2.305 1.00 0.00 O ATOM 0 H GLY A 13 2.905 1.013 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.290 -0.025 -1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.216 1.446 -0.850 1.00 0.00 H new ATOM 207 N LYS A 14 5.478 -0.387 -0.409 1.00 0.00 N ATOM 208 CA LYS A 14 6.718 -1.047 -0.904 1.00 0.00 C ATOM 209 C LYS A 14 6.780 -2.494 -0.403 1.00 0.00 C ATOM 210 O LYS A 14 7.275 -3.371 -1.082 1.00 0.00 O ATOM 211 CB LYS A 14 7.937 -0.280 -0.390 1.00 0.00 C ATOM 212 CG LYS A 14 7.957 1.114 -1.016 1.00 0.00 C ATOM 213 CD LYS A 14 8.141 0.990 -2.530 1.00 0.00 C ATOM 214 CE LYS A 14 8.540 2.348 -3.108 1.00 0.00 C ATOM 215 NZ LYS A 14 7.706 3.415 -2.485 1.00 0.00 N ATOM 0 H LYS A 14 5.530 -0.021 0.542 1.00 0.00 H new ATOM 0 HA LYS A 14 6.712 -1.048 -1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.901 -0.203 0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.852 -0.817 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.027 1.638 -0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.766 1.705 -0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.907 0.248 -2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.217 0.643 -2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.596 2.540 -2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.404 2.350 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.692 4.251 -3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.735 3.065 -2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.108 3.675 -1.562 1.00 0.00 H new ATOM 229 N ALA A 15 6.291 -2.752 0.780 1.00 0.00 N ATOM 230 CA ALA A 15 6.337 -4.145 1.314 1.00 0.00 C ATOM 231 C ALA A 15 5.110 -4.926 0.838 1.00 0.00 C ATOM 232 O ALA A 15 5.191 -6.099 0.530 1.00 0.00 O ATOM 233 CB ALA A 15 6.349 -4.105 2.843 1.00 0.00 C ATOM 0 H ALA A 15 5.863 -2.062 1.398 1.00 0.00 H new ATOM 0 HA ALA A 15 7.240 -4.637 0.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.383 -5.122 3.233 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.226 -3.556 3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.447 -3.609 3.201 1.00 0.00 H new ATOM 239 N TRP A 16 3.972 -4.291 0.782 1.00 0.00 N ATOM 240 CA TRP A 16 2.743 -4.999 0.335 1.00 0.00 C ATOM 241 C TRP A 16 2.825 -5.282 -1.168 1.00 0.00 C ATOM 242 O TRP A 16 2.526 -6.366 -1.623 1.00 0.00 O ATOM 243 CB TRP A 16 1.505 -4.142 0.677 1.00 0.00 C ATOM 244 CG TRP A 16 1.080 -3.299 -0.490 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.082 -1.948 -0.525 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.567 -3.736 -1.771 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.632 -1.532 -1.767 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.301 -2.603 -2.571 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.326 -5.001 -2.307 1.00 0.00 C ATOM 250 CZ2 TRP A 16 -0.194 -2.728 -3.871 1.00 0.00 C ATOM 251 CZ3 TRP A 16 -0.169 -5.137 -3.608 1.00 0.00 C ATOM 252 CH2 TRP A 16 -0.427 -4.004 -4.394 1.00 0.00 C ATOM 0 H TRP A 16 3.841 -3.310 1.028 1.00 0.00 H new ATOM 0 HA TRP A 16 2.655 -5.954 0.853 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.683 -4.792 0.976 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.730 -3.500 1.528 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.385 -1.299 0.283 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.555 -0.556 -2.052 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.523 -5.881 -1.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.395 -1.849 -4.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.354 -6.122 -4.011 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.804 -4.117 -5.400 1.00 0.00 H new ATOM 263 N VAL A 17 3.216 -4.321 -1.955 1.00 0.00 N ATOM 264 CA VAL A 17 3.295 -4.576 -3.418 1.00 0.00 C ATOM 265 C VAL A 17 4.386 -5.616 -3.679 1.00 0.00 C ATOM 266 O VAL A 17 4.157 -6.620 -4.324 1.00 0.00 O ATOM 267 CB VAL A 17 3.579 -3.257 -4.162 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.070 -3.118 -4.491 1.00 0.00 C ATOM 269 CG2 VAL A 17 2.774 -3.233 -5.460 1.00 0.00 C ATOM 0 H VAL A 17 3.481 -3.383 -1.654 1.00 0.00 H new ATOM 0 HA VAL A 17 2.347 -4.966 -3.789 1.00 0.00 H new ATOM 0 HB VAL A 17 3.290 -2.427 -3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.241 -2.178 -5.016 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.649 -3.128 -3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.382 -3.949 -5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.970 -2.302 -5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.066 -4.077 -6.085 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.711 -3.303 -5.230 1.00 0.00 H new ATOM 279 N GLY A 18 5.562 -5.408 -3.152 1.00 0.00 N ATOM 280 CA GLY A 18 6.640 -6.416 -3.349 1.00 0.00 C ATOM 281 C GLY A 18 6.127 -7.768 -2.848 1.00 0.00 C ATOM 282 O GLY A 18 6.681 -8.807 -3.146 1.00 0.00 O ATOM 0 H GLY A 18 5.821 -4.591 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.913 -6.480 -4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.538 -6.124 -2.804 1.00 0.00 H new ATOM 286 N GLU A 19 5.057 -7.753 -2.092 1.00 0.00 N ATOM 287 CA GLU A 19 4.474 -9.007 -1.569 1.00 0.00 C ATOM 288 C GLU A 19 3.505 -9.549 -2.610 1.00 0.00 C ATOM 289 O GLU A 19 3.758 -10.545 -3.257 1.00 0.00 O ATOM 290 CB GLU A 19 3.723 -8.685 -0.269 1.00 0.00 C ATOM 291 CG GLU A 19 2.581 -9.679 -0.048 1.00 0.00 C ATOM 292 CD GLU A 19 3.086 -11.103 -0.285 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.816 -11.599 0.557 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.734 -11.673 -1.304 1.00 0.00 O ATOM 0 H GLU A 19 4.561 -6.905 -1.816 1.00 0.00 H new ATOM 0 HA GLU A 19 5.247 -9.749 -1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.412 -8.721 0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.326 -7.671 -0.313 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.194 -9.584 0.967 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.757 -9.457 -0.726 1.00 0.00 H new ATOM 301 N ILE A 20 2.389 -8.898 -2.773 1.00 0.00 N ATOM 302 CA ILE A 20 1.404 -9.381 -3.768 1.00 0.00 C ATOM 303 C ILE A 20 1.929 -9.126 -5.176 1.00 0.00 C ATOM 304 O ILE A 20 1.899 -9.989 -6.031 1.00 0.00 O ATOM 305 CB ILE A 20 0.090 -8.634 -3.583 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.576 -9.085 -2.292 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.842 -8.924 -4.761 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.722 -8.134 -1.949 1.00 0.00 C ATOM 0 H ILE A 20 2.120 -8.057 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 20 1.245 -10.450 -3.626 1.00 0.00 H new ATOM 0 HB ILE A 20 0.292 -7.564 -3.536 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.954 -10.102 -2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.152 -9.101 -1.481 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.780 -8.387 -4.623 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.370 -8.598 -5.688 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.041 -9.994 -4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.199 -8.458 -1.024 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.331 -7.124 -1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.454 -8.141 -2.756 1.00 0.00 H new ATOM 320 N MET A 21 2.404 -7.941 -5.426 1.00 0.00 N ATOM 321 CA MET A 21 2.925 -7.620 -6.780 1.00 0.00 C ATOM 322 C MET A 21 4.005 -8.635 -7.169 1.00 0.00 C ATOM 323 O MET A 21 4.324 -8.800 -8.329 1.00 0.00 O ATOM 324 CB MET A 21 3.512 -6.210 -6.777 1.00 0.00 C ATOM 325 CG MET A 21 3.050 -5.470 -8.032 1.00 0.00 C ATOM 326 SD MET A 21 4.277 -5.685 -9.345 1.00 0.00 S ATOM 327 CE MET A 21 5.241 -4.191 -9.004 1.00 0.00 C ATOM 0 H MET A 21 2.454 -7.179 -4.750 1.00 0.00 H new ATOM 0 HA MET A 21 2.113 -7.669 -7.505 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.192 -5.672 -5.885 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.601 -6.257 -6.748 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.083 -5.853 -8.357 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.917 -4.410 -7.814 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.067 -4.122 -9.712 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.602 -3.314 -9.106 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.635 -4.236 -7.989 1.00 0.00 H new ATOM 337 N ASN A 22 4.571 -9.318 -6.208 1.00 0.00 N ATOM 338 CA ASN A 22 5.626 -10.322 -6.531 1.00 0.00 C ATOM 339 C ASN A 22 4.969 -11.605 -7.044 1.00 0.00 C ATOM 340 O ASN A 22 5.383 -12.173 -8.035 1.00 0.00 O ATOM 341 CB ASN A 22 6.435 -10.640 -5.272 1.00 0.00 C ATOM 342 CG ASN A 22 7.796 -9.945 -5.345 1.00 0.00 C ATOM 343 OD1 ASN A 22 8.806 -10.528 -5.006 1.00 0.00 O ATOM 344 ND2 ASN A 22 7.864 -8.716 -5.776 1.00 0.00 N ATOM 0 H ASN A 22 4.349 -9.224 -5.217 1.00 0.00 H new ATOM 0 HA ASN A 22 6.287 -9.916 -7.297 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.893 -10.308 -4.386 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.571 -11.717 -5.177 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.766 -8.243 -5.829 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.015 -8.228 -6.060 1.00 0.00 H new ATOM 392 N GLY B 3 0.243 -10.316 7.166 1.00 0.00 N ATOM 393 CA GLY B 3 -1.032 -10.177 7.927 1.00 0.00 C ATOM 394 C GLY B 3 -1.455 -8.709 7.946 1.00 0.00 C ATOM 395 O GLY B 3 -2.373 -8.321 8.642 1.00 0.00 O ATOM 0 HA2 GLY B 3 -1.811 -10.785 7.467 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -0.902 -10.543 8.946 1.00 0.00 H new ATOM 399 N LYS B 4 -0.796 -7.891 7.176 1.00 0.00 N ATOM 400 CA LYS B 4 -1.158 -6.449 7.124 1.00 0.00 C ATOM 401 C LYS B 4 -1.134 -6.005 5.661 1.00 0.00 C ATOM 402 O LYS B 4 -1.979 -5.255 5.213 1.00 0.00 O ATOM 403 CB LYS B 4 -0.159 -5.619 7.941 1.00 0.00 C ATOM 404 CG LYS B 4 1.181 -6.354 8.042 1.00 0.00 C ATOM 405 CD LYS B 4 2.046 -5.694 9.119 1.00 0.00 C ATOM 406 CE LYS B 4 1.567 -6.140 10.503 1.00 0.00 C ATOM 407 NZ LYS B 4 0.900 -4.997 11.190 1.00 0.00 N ATOM 0 H LYS B 4 -0.017 -8.162 6.576 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.151 -6.298 7.549 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.014 -4.646 7.472 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -0.558 -5.435 8.939 1.00 0.00 H new ATOM 0 HG2 LYS B 4 1.015 -7.403 8.287 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.695 -6.328 7.081 1.00 0.00 H new ATOM 0 HD2 LYS B 4 3.092 -5.968 8.979 1.00 0.00 H new ATOM 0 HD3 LYS B 4 1.986 -4.609 9.034 1.00 0.00 H new ATOM 0 HE2 LYS B 4 0.874 -6.976 10.408 1.00 0.00 H new ATOM 0 HE3 LYS B 4 2.411 -6.492 11.096 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 0.133 -5.355 11.795 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 1.595 -4.490 11.775 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 0.506 -4.347 10.480 1.00 0.00 H new ATOM 421 N TYR B 5 -0.179 -6.482 4.909 1.00 0.00 N ATOM 422 CA TYR B 5 -0.098 -6.116 3.474 1.00 0.00 C ATOM 423 C TYR B 5 -1.260 -6.747 2.723 1.00 0.00 C ATOM 424 O TYR B 5 -1.676 -6.267 1.687 1.00 0.00 O ATOM 425 CB TYR B 5 1.206 -6.649 2.900 1.00 0.00 C ATOM 426 CG TYR B 5 2.343 -6.299 3.827 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.826 -4.985 3.888 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.913 -7.294 4.629 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.880 -4.668 4.752 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.967 -6.977 5.493 1.00 0.00 C ATOM 431 CZ TYR B 5 4.451 -5.664 5.555 1.00 0.00 C ATOM 432 OH TYR B 5 5.492 -5.351 6.406 1.00 0.00 O ATOM 0 H TYR B 5 0.552 -7.114 5.234 1.00 0.00 H new ATOM 0 HA TYR B 5 -0.139 -5.032 3.371 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.145 -7.730 2.774 1.00 0.00 H new ATOM 0 HB3 TYR B 5 1.383 -6.222 1.913 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.385 -4.218 3.269 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.540 -8.306 4.581 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.253 -3.656 4.800 1.00 0.00 H new ATOM 0 HE2 TYR B 5 4.407 -7.745 6.112 1.00 0.00 H new ATOM 0 HH TYR B 5 5.771 -6.155 6.891 1.00 0.00 H new ATOM 442 N LEU B 6 -1.782 -7.829 3.222 1.00 0.00 N ATOM 443 CA LEU B 6 -2.902 -8.486 2.511 1.00 0.00 C ATOM 444 C LEU B 6 -4.219 -8.191 3.225 1.00 0.00 C ATOM 445 O LEU B 6 -5.242 -8.770 2.919 1.00 0.00 O ATOM 446 CB LEU B 6 -2.658 -9.994 2.487 1.00 0.00 C ATOM 447 CG LEU B 6 -1.657 -10.334 1.386 1.00 0.00 C ATOM 448 CD1 LEU B 6 -2.341 -10.202 0.028 1.00 0.00 C ATOM 449 CD2 LEU B 6 -0.465 -9.373 1.457 1.00 0.00 C ATOM 0 H LEU B 6 -1.482 -8.282 4.085 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.961 -8.103 1.492 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.278 -10.326 3.453 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.596 -10.522 2.315 1.00 0.00 H new ATOM 0 HG LEU B 6 -1.301 -11.356 1.519 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.630 -10.444 -0.762 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.186 -10.888 -0.022 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.695 -9.180 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.248 -9.619 0.670 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.815 -8.349 1.324 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.021 -9.467 2.428 1.00 0.00 H new ATOM 461 N HIS B 7 -4.212 -7.299 4.176 1.00 0.00 N ATOM 462 CA HIS B 7 -5.476 -6.989 4.895 1.00 0.00 C ATOM 463 C HIS B 7 -5.598 -5.482 5.120 1.00 0.00 C ATOM 464 O HIS B 7 -6.424 -5.029 5.886 1.00 0.00 O ATOM 465 CB HIS B 7 -5.486 -7.708 6.246 1.00 0.00 C ATOM 466 CG HIS B 7 -5.069 -9.142 6.058 1.00 0.00 C ATOM 467 ND1 HIS B 7 -5.579 -9.936 5.043 1.00 0.00 N ATOM 468 CD2 HIS B 7 -4.192 -9.937 6.752 1.00 0.00 C ATOM 469 CE1 HIS B 7 -5.009 -11.151 5.154 1.00 0.00 C ATOM 470 NE2 HIS B 7 -4.155 -11.205 6.180 1.00 0.00 N ATOM 0 H HIS B 7 -3.392 -6.776 4.484 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.318 -7.328 4.292 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -4.809 -7.210 6.940 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.482 -7.663 6.686 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.261 -9.652 4.340 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.617 -9.626 7.612 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.217 -11.980 4.494 1.00 0.00 H new ATOM 478 N SER B 8 -4.791 -4.694 4.461 1.00 0.00 N ATOM 479 CA SER B 8 -4.887 -3.220 4.654 1.00 0.00 C ATOM 480 C SER B 8 -4.011 -2.497 3.634 1.00 0.00 C ATOM 481 O SER B 8 -4.340 -1.422 3.172 1.00 0.00 O ATOM 482 CB SER B 8 -4.429 -2.857 6.067 1.00 0.00 C ATOM 483 OG SER B 8 -3.728 -1.620 6.032 1.00 0.00 O ATOM 0 H SER B 8 -4.076 -5.004 3.803 1.00 0.00 H new ATOM 0 HA SER B 8 -5.923 -2.912 4.514 1.00 0.00 H new ATOM 0 HB2 SER B 8 -5.289 -2.782 6.732 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.786 -3.641 6.466 1.00 0.00 H new ATOM 0 HG SER B 8 -4.317 -0.920 5.681 1.00 0.00 H new ATOM 489 N ALA B 9 -2.899 -3.070 3.277 1.00 0.00 N ATOM 490 CA ALA B 9 -2.015 -2.401 2.286 1.00 0.00 C ATOM 491 C ALA B 9 -2.742 -2.307 0.950 1.00 0.00 C ATOM 492 O ALA B 9 -3.055 -1.231 0.479 1.00 0.00 O ATOM 493 CB ALA B 9 -0.739 -3.214 2.101 1.00 0.00 C ATOM 0 H ALA B 9 -2.565 -3.968 3.626 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.761 -1.404 2.645 1.00 0.00 H new ATOM 0 HB1 ALA B 9 -0.095 -2.720 1.374 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.216 -3.293 3.054 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.992 -4.212 1.742 1.00 0.00 H new ATOM 499 N LYS B 10 -2.997 -3.435 0.344 1.00 0.00 N ATOM 500 CA LYS B 10 -3.704 -3.463 -0.976 1.00 0.00 C ATOM 501 C LYS B 10 -4.681 -2.289 -1.080 1.00 0.00 C ATOM 502 O LYS B 10 -4.674 -1.549 -2.044 1.00 0.00 O ATOM 503 CB LYS B 10 -4.485 -4.772 -1.108 1.00 0.00 C ATOM 504 CG LYS B 10 -3.821 -5.664 -2.160 1.00 0.00 C ATOM 505 CD LYS B 10 -4.660 -6.928 -2.364 1.00 0.00 C ATOM 506 CE LYS B 10 -5.955 -6.572 -3.098 1.00 0.00 C ATOM 507 NZ LYS B 10 -6.898 -7.725 -3.028 1.00 0.00 N ATOM 0 H LYS B 10 -2.743 -4.353 0.710 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.963 -3.386 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.516 -5.287 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -5.517 -4.564 -1.392 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -3.725 -5.123 -3.102 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -2.814 -5.931 -1.841 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.095 -7.663 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -4.890 -7.384 -1.401 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -6.409 -5.689 -2.649 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -5.741 -6.326 -4.138 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -7.778 -7.484 -3.526 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -6.463 -8.557 -3.476 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -7.111 -7.939 -2.033 1.00 0.00 H new ATOM 521 N LYS B 11 -5.519 -2.107 -0.096 1.00 0.00 N ATOM 522 CA LYS B 11 -6.484 -0.973 -0.147 1.00 0.00 C ATOM 523 C LYS B 11 -5.725 0.305 -0.501 1.00 0.00 C ATOM 524 O LYS B 11 -5.935 0.896 -1.541 1.00 0.00 O ATOM 525 CB LYS B 11 -7.155 -0.806 1.217 1.00 0.00 C ATOM 526 CG LYS B 11 -7.972 -2.057 1.543 1.00 0.00 C ATOM 527 CD LYS B 11 -9.462 -1.709 1.533 1.00 0.00 C ATOM 528 CE LYS B 11 -10.112 -2.209 2.825 1.00 0.00 C ATOM 529 NZ LYS B 11 -10.849 -3.476 2.552 1.00 0.00 N ATOM 0 H LYS B 11 -5.577 -2.692 0.738 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.248 -1.173 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.401 -0.641 1.987 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.802 0.072 1.211 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.765 -2.840 0.813 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.685 -2.448 2.519 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -9.594 -0.631 1.441 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.947 -2.165 0.670 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.351 -2.376 3.587 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -10.795 -1.455 3.216 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.291 -3.816 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -11.585 -3.302 1.838 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -10.185 -4.194 2.197 1.00 0.00 H new ATOM 543 N PHE B 12 -4.835 0.728 0.353 1.00 0.00 N ATOM 544 CA PHE B 12 -4.056 1.959 0.059 1.00 0.00 C ATOM 545 C PHE B 12 -3.116 1.677 -1.114 1.00 0.00 C ATOM 546 O PHE B 12 -2.678 2.572 -1.803 1.00 0.00 O ATOM 547 CB PHE B 12 -3.235 2.351 1.290 1.00 0.00 C ATOM 548 CG PHE B 12 -4.036 2.068 2.541 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.340 2.561 2.667 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.470 1.311 3.574 1.00 0.00 C ATOM 551 CE1 PHE B 12 -6.078 2.297 3.828 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.208 1.047 4.734 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.512 1.540 4.861 1.00 0.00 C ATOM 0 H PHE B 12 -4.615 0.274 1.240 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.732 2.775 -0.195 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.300 1.792 1.310 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -2.973 3.408 1.244 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.777 3.144 1.870 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.464 0.931 3.476 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -7.084 2.678 3.926 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.771 0.463 5.531 1.00 0.00 H new ATOM 0 HZ PHE B 12 -6.081 1.336 5.756 1.00 0.00 H new ATOM 563 N GLY B 13 -2.806 0.431 -1.349 1.00 0.00 N ATOM 564 CA GLY B 13 -1.899 0.091 -2.480 1.00 0.00 C ATOM 565 C GLY B 13 -2.476 0.655 -3.777 1.00 0.00 C ATOM 566 O GLY B 13 -1.754 1.079 -4.658 1.00 0.00 O ATOM 0 H GLY B 13 -3.142 -0.365 -0.807 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.906 0.503 -2.301 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.786 -0.990 -2.559 1.00 0.00 H new ATOM 570 N LYS B 14 -3.774 0.659 -3.905 1.00 0.00 N ATOM 571 CA LYS B 14 -4.398 1.190 -5.150 1.00 0.00 C ATOM 572 C LYS B 14 -4.694 2.685 -4.994 1.00 0.00 C ATOM 573 O LYS B 14 -4.703 3.427 -5.957 1.00 0.00 O ATOM 574 CB LYS B 14 -5.707 0.440 -5.415 1.00 0.00 C ATOM 575 CG LYS B 14 -5.403 -1.025 -5.731 1.00 0.00 C ATOM 576 CD LYS B 14 -5.081 -1.174 -7.220 1.00 0.00 C ATOM 577 CE LYS B 14 -5.029 -2.659 -7.589 1.00 0.00 C ATOM 578 NZ LYS B 14 -6.412 -3.216 -7.621 1.00 0.00 N ATOM 0 H LYS B 14 -4.430 0.318 -3.202 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.711 1.048 -5.984 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.359 0.507 -4.544 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -6.239 0.900 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.561 -1.370 -5.130 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -6.258 -1.649 -5.469 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.838 -0.667 -7.818 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.126 -0.700 -7.445 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.553 -2.786 -8.561 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.424 -3.203 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.417 -4.101 -8.168 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.732 -3.407 -6.650 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -7.053 -2.529 -8.068 1.00 0.00 H new ATOM 592 N ALA B 15 -4.941 3.136 -3.795 1.00 0.00 N ATOM 593 CA ALA B 15 -5.242 4.583 -3.594 1.00 0.00 C ATOM 594 C ALA B 15 -3.945 5.352 -3.329 1.00 0.00 C ATOM 595 O ALA B 15 -3.706 6.400 -3.894 1.00 0.00 O ATOM 596 CB ALA B 15 -6.180 4.748 -2.396 1.00 0.00 C ATOM 0 H ALA B 15 -4.948 2.568 -2.948 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.719 4.977 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.400 5.805 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.108 4.207 -2.583 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.701 4.349 -1.502 1.00 0.00 H new ATOM 602 N TRP B 16 -3.109 4.838 -2.472 1.00 0.00 N ATOM 603 CA TRP B 16 -1.832 5.531 -2.162 1.00 0.00 C ATOM 604 C TRP B 16 -0.972 5.604 -3.428 1.00 0.00 C ATOM 605 O TRP B 16 -0.437 6.640 -3.765 1.00 0.00 O ATOM 606 CB TRP B 16 -1.114 4.769 -1.033 1.00 0.00 C ATOM 607 CG TRP B 16 -0.052 3.861 -1.576 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.043 2.514 -1.475 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.159 4.225 -2.278 1.00 0.00 C ATOM 610 NE1 TRP B 16 1.095 2.028 -2.097 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.870 3.050 -2.608 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.693 5.456 -2.663 1.00 0.00 C ATOM 613 CZ2 TRP B 16 3.079 3.100 -3.301 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.905 5.516 -3.358 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.599 4.341 -3.679 1.00 0.00 C ATOM 0 H TRP B 16 -3.258 3.962 -1.971 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.019 6.551 -1.825 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.667 5.480 -0.339 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.840 4.185 -0.467 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.799 1.915 -0.989 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.331 1.038 -2.169 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.167 6.368 -2.423 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.608 2.190 -3.543 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.309 6.474 -3.649 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.534 4.395 -4.217 1.00 0.00 H new ATOM 626 N VAL B 17 -0.824 4.519 -4.131 1.00 0.00 N ATOM 627 CA VAL B 17 0.005 4.567 -5.362 1.00 0.00 C ATOM 628 C VAL B 17 -0.737 5.412 -6.400 1.00 0.00 C ATOM 629 O VAL B 17 -0.186 6.323 -6.983 1.00 0.00 O ATOM 630 CB VAL B 17 0.271 3.133 -5.866 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.516 2.835 -7.152 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.768 2.973 -6.142 1.00 0.00 C ATOM 0 H VAL B 17 -1.236 3.612 -3.910 1.00 0.00 H new ATOM 0 HA VAL B 17 0.975 5.023 -5.166 1.00 0.00 H new ATOM 0 HB VAL B 17 -0.055 2.432 -5.098 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.306 1.817 -7.480 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.583 2.941 -6.958 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.218 3.536 -7.932 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.966 1.962 -6.499 1.00 0.00 H new ATOM 0 HG22 VAL B 17 2.077 3.693 -6.900 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.328 3.150 -5.224 1.00 0.00 H new ATOM 642 N GLY B 18 -1.998 5.152 -6.602 1.00 0.00 N ATOM 643 CA GLY B 18 -2.766 5.983 -7.566 1.00 0.00 C ATOM 644 C GLY B 18 -2.636 7.445 -7.132 1.00 0.00 C ATOM 645 O GLY B 18 -2.888 8.360 -7.891 1.00 0.00 O ATOM 0 H GLY B 18 -2.525 4.407 -6.146 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.381 5.849 -8.577 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.813 5.681 -7.581 1.00 0.00 H new ATOM 649 N GLU B 19 -2.225 7.662 -5.908 1.00 0.00 N ATOM 650 CA GLU B 19 -2.046 9.035 -5.391 1.00 0.00 C ATOM 651 C GLU B 19 -0.634 9.487 -5.738 1.00 0.00 C ATOM 652 O GLU B 19 -0.425 10.327 -6.590 1.00 0.00 O ATOM 653 CB GLU B 19 -2.221 9.007 -3.864 1.00 0.00 C ATOM 654 CG GLU B 19 -1.442 10.150 -3.212 1.00 0.00 C ATOM 655 CD GLU B 19 -1.739 11.460 -3.942 1.00 0.00 C ATOM 656 OE1 GLU B 19 -2.905 11.740 -4.167 1.00 0.00 O ATOM 657 OE2 GLU B 19 -0.795 12.165 -4.262 1.00 0.00 O ATOM 0 H GLU B 19 -2.004 6.924 -5.239 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.774 9.719 -5.828 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -3.278 9.090 -3.612 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -1.874 8.052 -3.470 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -1.718 10.238 -2.161 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -0.373 9.939 -3.244 1.00 0.00 H new ATOM 664 N ILE B 20 0.337 8.934 -5.072 1.00 0.00 N ATOM 665 CA ILE B 20 1.735 9.333 -5.354 1.00 0.00 C ATOM 666 C ILE B 20 2.157 8.800 -6.723 1.00 0.00 C ATOM 667 O ILE B 20 2.713 9.509 -7.537 1.00 0.00 O ATOM 668 CB ILE B 20 2.640 8.744 -4.282 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.445 9.505 -2.973 1.00 0.00 C ATOM 670 CG2 ILE B 20 4.104 8.846 -4.720 1.00 0.00 C ATOM 671 CD1 ILE B 20 2.962 8.659 -1.809 1.00 0.00 C ATOM 0 H ILE B 20 0.221 8.226 -4.347 1.00 0.00 H new ATOM 0 HA ILE B 20 1.814 10.420 -5.353 1.00 0.00 H new ATOM 0 HB ILE B 20 2.383 7.695 -4.135 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.977 10.456 -3.010 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.390 9.736 -2.828 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.745 8.422 -3.947 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.245 8.296 -5.650 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.365 9.893 -4.875 1.00 0.00 H new ATOM 0 HD11 ILE B 20 2.823 9.202 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.410 7.720 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.022 8.451 -1.953 1.00 0.00 H new ATOM 683 N MET B 21 1.903 7.547 -6.975 1.00 0.00 N ATOM 684 CA MET B 21 2.293 6.952 -8.282 1.00 0.00 C ATOM 685 C MET B 21 1.652 7.749 -9.419 1.00 0.00 C ATOM 686 O MET B 21 2.082 7.683 -10.554 1.00 0.00 O ATOM 687 CB MET B 21 1.812 5.503 -8.337 1.00 0.00 C ATOM 688 CG MET B 21 2.930 4.611 -8.875 1.00 0.00 C ATOM 689 SD MET B 21 3.030 4.788 -10.674 1.00 0.00 S ATOM 690 CE MET B 21 1.841 3.491 -11.101 1.00 0.00 C ATOM 0 H MET B 21 1.440 6.907 -6.329 1.00 0.00 H new ATOM 0 HA MET B 21 3.377 6.982 -8.390 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.514 5.170 -7.343 1.00 0.00 H new ATOM 0 HB3 MET B 21 0.932 5.425 -8.976 1.00 0.00 H new ATOM 0 HG2 MET B 21 3.881 4.886 -8.418 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.739 3.571 -8.611 1.00 0.00 H new ATOM 0 HE1 MET B 21 1.746 3.427 -12.185 1.00 0.00 H new ATOM 0 HE2 MET B 21 2.189 2.535 -10.710 1.00 0.00 H new ATOM 0 HE3 MET B 21 0.871 3.729 -10.666 1.00 0.00 H new