USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -146:sc= 0.0206 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -107:sc= -0.235 (180deg=-1.21) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -6.1! C(o=-6.1!,f=-8.8!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0317 (180deg=-0.534) USER MOD Single : A 21 MET CE :methyl -124:sc= -0.158 (180deg=-0.926) USER MOD Single : A 22 ASN : amide:sc=-0.000162 X(o=-0.00016,f=-0.00016) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : B 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HD1:sc= -2.62 X(o=-2.6,f=-2.2) USER MOD Single : B 8 SER OG : rot 52:sc= 0.14 USER MOD Single : B 10 LYS NZ :NH3+ -155:sc= -0.0968 (180deg=-0.64) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -4.45! C(o=-4.5!,f=-18!) USER MOD Single : B 23 SER OG : rot 160:sc= -2.01! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.471 11.485 1.025 1.00 0.00 N ATOM 2 CA GLY A 1 -8.395 12.489 1.266 1.00 0.00 C ATOM 3 C GLY A 1 -7.029 11.829 1.084 1.00 0.00 C ATOM 4 O GLY A 1 -6.853 10.968 0.245 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.290 11.952 0.587 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.116 10.741 0.390 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.758 11.060 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.502 13.325 0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.482 12.896 2.273 1.00 0.00 H new ATOM 10 N ILE A 2 -6.058 12.222 1.863 1.00 0.00 N ATOM 11 CA ILE A 2 -4.705 11.609 1.731 1.00 0.00 C ATOM 12 C ILE A 2 -3.963 11.702 3.066 1.00 0.00 C ATOM 13 O ILE A 2 -3.012 12.445 3.208 1.00 0.00 O ATOM 14 CB ILE A 2 -3.895 12.336 0.648 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.496 13.720 0.378 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.919 11.516 -0.644 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.717 14.403 -0.748 1.00 0.00 C ATOM 0 H ILE A 2 -6.142 12.939 2.583 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.821 10.563 1.448 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.868 12.453 0.994 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.546 13.625 0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.458 14.328 1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.344 12.032 -1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.481 10.535 -0.460 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.949 11.396 -0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.144 15.387 -0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.673 14.511 -0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.779 13.798 -1.652 1.00 0.00 H new ATOM 29 N GLY A 3 -4.387 10.947 4.044 1.00 0.00 N ATOM 30 CA GLY A 3 -3.698 10.987 5.366 1.00 0.00 C ATOM 31 C GLY A 3 -3.176 9.591 5.714 1.00 0.00 C ATOM 32 O GLY A 3 -2.612 9.371 6.768 1.00 0.00 O ATOM 0 H GLY A 3 -5.178 10.306 3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.872 11.698 5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.388 11.331 6.137 1.00 0.00 H new ATOM 36 N LYS A 4 -3.347 8.653 4.827 1.00 0.00 N ATOM 37 CA LYS A 4 -2.851 7.270 5.084 1.00 0.00 C ATOM 38 C LYS A 4 -2.112 6.779 3.838 1.00 0.00 C ATOM 39 O LYS A 4 -1.134 6.064 3.922 1.00 0.00 O ATOM 40 CB LYS A 4 -4.023 6.322 5.389 1.00 0.00 C ATOM 41 CG LYS A 4 -5.351 7.086 5.371 1.00 0.00 C ATOM 42 CD LYS A 4 -6.410 6.288 6.133 1.00 0.00 C ATOM 43 CE LYS A 4 -6.183 6.446 7.637 1.00 0.00 C ATOM 44 NZ LYS A 4 -5.573 5.199 8.179 1.00 0.00 N ATOM 0 H LYS A 4 -3.812 8.784 3.929 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.183 7.281 5.945 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.049 5.518 4.653 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.878 5.857 6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.224 8.068 5.826 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.674 7.250 4.343 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.407 6.639 5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.357 5.235 5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.530 7.297 7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.129 6.650 8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.282 4.678 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.242 4.604 7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.768 5.444 8.790 1.00 0.00 H new ATOM 58 N TYR A 5 -2.575 7.168 2.680 1.00 0.00 N ATOM 59 CA TYR A 5 -1.918 6.745 1.420 1.00 0.00 C ATOM 60 C TYR A 5 -0.622 7.533 1.235 1.00 0.00 C ATOM 61 O TYR A 5 0.262 7.125 0.509 1.00 0.00 O ATOM 62 CB TYR A 5 -2.869 7.004 0.250 1.00 0.00 C ATOM 63 CG TYR A 5 -4.302 6.848 0.711 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.797 5.578 1.031 1.00 0.00 C ATOM 65 CD2 TYR A 5 -5.129 7.970 0.820 1.00 0.00 C ATOM 66 CE1 TYR A 5 -6.121 5.431 1.460 1.00 0.00 C ATOM 67 CE2 TYR A 5 -6.454 7.824 1.250 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.951 6.553 1.570 1.00 0.00 C ATOM 69 OH TYR A 5 -8.256 6.411 1.994 1.00 0.00 O ATOM 0 H TYR A 5 -3.391 7.768 2.557 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.681 5.682 1.459 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.711 8.008 -0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.660 6.307 -0.562 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.157 4.712 0.947 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.746 8.949 0.573 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.503 4.451 1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.093 8.691 1.335 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.691 7.289 2.015 1.00 0.00 H new ATOM 79 N LEU A 6 -0.495 8.657 1.889 1.00 0.00 N ATOM 80 CA LEU A 6 0.751 9.456 1.744 1.00 0.00 C ATOM 81 C LEU A 6 1.497 9.501 3.074 1.00 0.00 C ATOM 82 O LEU A 6 2.472 10.210 3.225 1.00 0.00 O ATOM 83 CB LEU A 6 0.382 10.879 1.331 1.00 0.00 C ATOM 84 CG LEU A 6 0.137 10.941 -0.177 1.00 0.00 C ATOM 85 CD1 LEU A 6 1.471 11.129 -0.896 1.00 0.00 C ATOM 86 CD2 LEU A 6 -0.523 9.644 -0.663 1.00 0.00 C ATOM 0 H LEU A 6 -1.198 9.053 2.514 1.00 0.00 H new ATOM 0 HA LEU A 6 1.389 8.998 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.511 11.201 1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.183 11.565 1.606 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.526 11.778 -0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.301 11.174 -1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.936 12.057 -0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.129 10.291 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.692 9.702 -1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.130 8.799 -0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.477 9.508 -0.153 1.00 0.00 H new ATOM 98 N HIS A 7 1.045 8.763 4.044 1.00 0.00 N ATOM 99 CA HIS A 7 1.731 8.782 5.364 1.00 0.00 C ATOM 100 C HIS A 7 1.609 7.407 6.017 1.00 0.00 C ATOM 101 O HIS A 7 1.860 7.243 7.195 1.00 0.00 O ATOM 102 CB HIS A 7 1.079 9.846 6.251 1.00 0.00 C ATOM 103 CG HIS A 7 0.579 10.971 5.384 1.00 0.00 C ATOM 104 ND1 HIS A 7 1.301 12.138 5.188 1.00 0.00 N ATOM 105 CD2 HIS A 7 -0.558 11.105 4.627 1.00 0.00 C ATOM 106 CE1 HIS A 7 0.596 12.912 4.341 1.00 0.00 C ATOM 107 NE2 HIS A 7 -0.546 12.330 3.970 1.00 0.00 N ATOM 0 H HIS A 7 0.233 8.149 3.982 1.00 0.00 H new ATOM 0 HA HIS A 7 2.787 9.020 5.233 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.254 9.411 6.815 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.799 10.223 6.978 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.345 10.369 4.553 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.916 13.886 4.003 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -1.256 12.703 3.340 1.00 0.00 H new ATOM 115 N SER A 8 1.234 6.415 5.257 1.00 0.00 N ATOM 116 CA SER A 8 1.107 5.048 5.829 1.00 0.00 C ATOM 117 C SER A 8 1.154 4.027 4.698 1.00 0.00 C ATOM 118 O SER A 8 1.756 2.978 4.820 1.00 0.00 O ATOM 119 CB SER A 8 -0.219 4.924 6.582 1.00 0.00 C ATOM 120 OG SER A 8 -0.177 3.777 7.419 1.00 0.00 O ATOM 0 H SER A 8 1.010 6.493 4.265 1.00 0.00 H new ATOM 0 HA SER A 8 1.928 4.864 6.523 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.396 5.818 7.179 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.045 4.843 5.876 1.00 0.00 H new ATOM 0 HG SER A 8 -1.024 3.695 7.904 1.00 0.00 H new ATOM 126 N ALA A 9 0.533 4.327 3.594 1.00 0.00 N ATOM 127 CA ALA A 9 0.557 3.373 2.457 1.00 0.00 C ATOM 128 C ALA A 9 1.997 3.179 2.005 1.00 0.00 C ATOM 129 O ALA A 9 2.542 2.104 2.123 1.00 0.00 O ATOM 130 CB ALA A 9 -0.258 3.929 1.298 1.00 0.00 C ATOM 0 H ALA A 9 0.012 5.189 3.431 1.00 0.00 H new ATOM 0 HA ALA A 9 0.130 2.421 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.236 3.224 0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.289 4.081 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.167 4.880 0.978 1.00 0.00 H new ATOM 136 N LYS A 10 2.603 4.222 1.484 1.00 0.00 N ATOM 137 CA LYS A 10 4.024 4.137 1.003 1.00 0.00 C ATOM 138 C LYS A 10 4.777 3.018 1.729 1.00 0.00 C ATOM 139 O LYS A 10 5.343 2.139 1.113 1.00 0.00 O ATOM 140 CB LYS A 10 4.734 5.461 1.274 1.00 0.00 C ATOM 141 CG LYS A 10 5.429 5.944 0.000 1.00 0.00 C ATOM 142 CD LYS A 10 6.680 6.742 0.375 1.00 0.00 C ATOM 143 CE LYS A 10 7.677 5.825 1.086 1.00 0.00 C ATOM 144 NZ LYS A 10 9.055 6.123 0.606 1.00 0.00 N ATOM 0 H LYS A 10 2.170 5.138 1.370 1.00 0.00 H new ATOM 0 HA LYS A 10 4.012 3.924 -0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.015 6.207 1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.465 5.336 2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.701 5.093 -0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.750 6.565 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.135 7.167 -0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.411 7.576 1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.617 5.971 2.164 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.430 4.781 0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.733 5.500 1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.107 5.962 -0.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.288 7.115 0.814 1.00 0.00 H new ATOM 158 N LYS A 11 4.778 3.035 3.033 1.00 0.00 N ATOM 159 CA LYS A 11 5.487 1.961 3.781 1.00 0.00 C ATOM 160 C LYS A 11 5.063 0.605 3.217 1.00 0.00 C ATOM 161 O LYS A 11 5.858 -0.118 2.653 1.00 0.00 O ATOM 162 CB LYS A 11 5.122 2.041 5.265 1.00 0.00 C ATOM 163 CG LYS A 11 5.776 3.277 5.886 1.00 0.00 C ATOM 164 CD LYS A 11 7.046 2.860 6.631 1.00 0.00 C ATOM 165 CE LYS A 11 7.728 4.098 7.215 1.00 0.00 C ATOM 166 NZ LYS A 11 8.528 3.706 8.409 1.00 0.00 N ATOM 0 H LYS A 11 4.321 3.742 3.610 1.00 0.00 H new ATOM 0 HA LYS A 11 6.565 2.084 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.039 2.092 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.456 1.141 5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.018 4.003 5.110 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.082 3.763 6.572 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.799 2.159 7.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.725 2.344 5.952 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.373 4.558 6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.981 4.841 7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.992 4.547 8.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.901 3.286 9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.250 3.011 8.130 1.00 0.00 H new ATOM 180 N PHE A 12 3.812 0.261 3.350 1.00 0.00 N ATOM 181 CA PHE A 12 3.343 -1.040 2.803 1.00 0.00 C ATOM 182 C PHE A 12 3.323 -0.942 1.277 1.00 0.00 C ATOM 183 O PHE A 12 3.641 -1.879 0.579 1.00 0.00 O ATOM 184 CB PHE A 12 1.934 -1.343 3.322 1.00 0.00 C ATOM 185 CG PHE A 12 1.780 -0.786 4.717 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.852 -0.842 5.616 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.565 -0.211 5.110 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.709 -0.324 6.908 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.423 0.306 6.402 1.00 0.00 C ATOM 190 CZ PHE A 12 1.495 0.251 7.302 1.00 0.00 C ATOM 0 H PHE A 12 3.097 0.823 3.812 1.00 0.00 H new ATOM 0 HA PHE A 12 4.011 -1.842 3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.189 -0.903 2.659 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.761 -2.419 3.328 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.789 -1.285 5.312 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.262 -0.167 4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.536 -0.368 7.602 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.514 0.748 6.706 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.385 0.652 8.299 1.00 0.00 H new ATOM 200 N GLY A 13 2.960 0.197 0.753 1.00 0.00 N ATOM 201 CA GLY A 13 2.930 0.362 -0.726 1.00 0.00 C ATOM 202 C GLY A 13 4.192 -0.255 -1.320 1.00 0.00 C ATOM 203 O GLY A 13 4.181 -0.792 -2.410 1.00 0.00 O ATOM 0 H GLY A 13 2.683 1.021 1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.044 -0.120 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.869 1.419 -0.986 1.00 0.00 H new ATOM 207 N LYS A 14 5.284 -0.185 -0.609 1.00 0.00 N ATOM 208 CA LYS A 14 6.547 -0.771 -1.134 1.00 0.00 C ATOM 209 C LYS A 14 6.726 -2.191 -0.591 1.00 0.00 C ATOM 210 O LYS A 14 7.427 -2.999 -1.166 1.00 0.00 O ATOM 211 CB LYS A 14 7.729 0.094 -0.692 1.00 0.00 C ATOM 212 CG LYS A 14 7.839 1.328 -1.596 1.00 0.00 C ATOM 213 CD LYS A 14 6.451 1.932 -1.823 1.00 0.00 C ATOM 214 CE LYS A 14 6.588 3.272 -2.549 1.00 0.00 C ATOM 215 NZ LYS A 14 7.412 3.089 -3.777 1.00 0.00 N ATOM 0 H LYS A 14 5.355 0.252 0.310 1.00 0.00 H new ATOM 0 HA LYS A 14 6.503 -0.805 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.597 0.403 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.652 -0.485 -0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.497 2.067 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.286 1.051 -2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.838 1.249 -2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.944 2.074 -0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.603 3.657 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.053 4.008 -1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.247 3.884 -4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.419 3.057 -3.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.146 2.199 -4.244 1.00 0.00 H new ATOM 229 N ALA A 15 6.106 -2.503 0.514 1.00 0.00 N ATOM 230 CA ALA A 15 6.252 -3.871 1.087 1.00 0.00 C ATOM 231 C ALA A 15 5.070 -4.741 0.656 1.00 0.00 C ATOM 232 O ALA A 15 5.237 -5.856 0.204 1.00 0.00 O ATOM 233 CB ALA A 15 6.286 -3.787 2.615 1.00 0.00 C ATOM 0 H ALA A 15 5.506 -1.871 1.044 1.00 0.00 H new ATOM 0 HA ALA A 15 7.180 -4.313 0.724 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.393 -4.788 3.032 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.130 -3.172 2.927 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.359 -3.341 2.976 1.00 0.00 H new ATOM 239 N TRP A 16 3.874 -4.237 0.791 1.00 0.00 N ATOM 240 CA TRP A 16 2.684 -5.025 0.389 1.00 0.00 C ATOM 241 C TRP A 16 2.765 -5.318 -1.109 1.00 0.00 C ATOM 242 O TRP A 16 2.491 -6.412 -1.558 1.00 0.00 O ATOM 243 CB TRP A 16 1.406 -4.231 0.733 1.00 0.00 C ATOM 244 CG TRP A 16 0.965 -3.396 -0.431 1.00 0.00 C ATOM 245 CD1 TRP A 16 0.944 -2.047 -0.470 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.468 -3.846 -1.712 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.482 -1.643 -1.712 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.177 -2.724 -2.515 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.257 -5.118 -2.244 1.00 0.00 C ATOM 250 CZ2 TRP A 16 -0.310 -2.865 -3.816 1.00 0.00 C ATOM 251 CZ3 TRP A 16 -0.230 -5.271 -3.544 1.00 0.00 C ATOM 252 CH2 TRP A 16 -0.513 -4.148 -4.335 1.00 0.00 C ATOM 0 H TRP A 16 3.673 -3.309 1.164 1.00 0.00 H new ATOM 0 HA TRP A 16 2.654 -5.972 0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.610 -4.920 1.014 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.592 -3.591 1.595 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.239 -1.390 0.335 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.380 -0.669 -1.997 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.472 -5.991 -1.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.528 -1.993 -4.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.390 -6.262 -3.943 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.886 -4.273 -5.341 1.00 0.00 H new ATOM 263 N VAL A 17 3.135 -4.351 -1.895 1.00 0.00 N ATOM 264 CA VAL A 17 3.224 -4.601 -3.354 1.00 0.00 C ATOM 265 C VAL A 17 4.372 -5.579 -3.604 1.00 0.00 C ATOM 266 O VAL A 17 4.208 -6.592 -4.253 1.00 0.00 O ATOM 267 CB VAL A 17 3.443 -3.266 -4.092 1.00 0.00 C ATOM 268 CG1 VAL A 17 4.935 -3.012 -4.344 1.00 0.00 C ATOM 269 CG2 VAL A 17 2.701 -3.304 -5.428 1.00 0.00 C ATOM 0 H VAL A 17 3.377 -3.407 -1.594 1.00 0.00 H new ATOM 0 HA VAL A 17 2.300 -5.039 -3.733 1.00 0.00 H new ATOM 0 HB VAL A 17 3.059 -2.458 -3.469 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.059 -2.063 -4.866 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.464 -2.974 -3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.343 -3.818 -4.954 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.852 -2.362 -5.955 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.085 -4.125 -6.034 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.636 -3.453 -5.249 1.00 0.00 H new ATOM 279 N GLY A 18 5.524 -5.311 -3.052 1.00 0.00 N ATOM 280 CA GLY A 18 6.653 -6.262 -3.226 1.00 0.00 C ATOM 281 C GLY A 18 6.202 -7.633 -2.715 1.00 0.00 C ATOM 282 O GLY A 18 6.815 -8.646 -2.985 1.00 0.00 O ATOM 0 H GLY A 18 5.729 -4.482 -2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.941 -6.323 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.528 -5.919 -2.674 1.00 0.00 H new ATOM 286 N GLU A 19 5.116 -7.661 -1.983 1.00 0.00 N ATOM 287 CA GLU A 19 4.586 -8.934 -1.453 1.00 0.00 C ATOM 288 C GLU A 19 3.643 -9.525 -2.490 1.00 0.00 C ATOM 289 O GLU A 19 3.939 -10.515 -3.131 1.00 0.00 O ATOM 290 CB GLU A 19 3.814 -8.631 -0.162 1.00 0.00 C ATOM 291 CG GLU A 19 2.754 -9.702 0.092 1.00 0.00 C ATOM 292 CD GLU A 19 3.411 -11.082 0.088 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.608 -11.621 -0.989 1.00 0.00 O ATOM 294 OE2 GLU A 19 3.708 -11.578 1.163 1.00 0.00 O ATOM 0 H GLU A 19 4.572 -6.836 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 19 5.390 -9.640 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.505 -8.588 0.680 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.340 -7.652 -0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.264 -9.524 1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.982 -9.653 -0.675 1.00 0.00 H new ATOM 301 N ILE A 20 2.499 -8.927 -2.654 1.00 0.00 N ATOM 302 CA ILE A 20 1.533 -9.461 -3.640 1.00 0.00 C ATOM 303 C ILE A 20 2.056 -9.215 -5.052 1.00 0.00 C ATOM 304 O ILE A 20 2.062 -10.099 -5.886 1.00 0.00 O ATOM 305 CB ILE A 20 0.199 -8.748 -3.479 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.387 -9.047 -2.100 1.00 0.00 C ATOM 307 CG2 ILE A 20 -0.771 -9.221 -4.562 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.448 -7.996 -1.768 1.00 0.00 C ATOM 0 H ILE A 20 2.195 -8.095 -2.149 1.00 0.00 H new ATOM 0 HA ILE A 20 1.405 -10.531 -3.474 1.00 0.00 H new ATOM 0 HB ILE A 20 0.355 -7.674 -3.576 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.828 -10.044 -2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.401 -9.037 -1.347 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.726 -8.709 -4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.357 -8.996 -5.545 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.923 -10.296 -4.470 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.870 -8.203 -0.785 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.991 -7.006 -1.765 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.239 -8.028 -2.517 1.00 0.00 H new ATOM 320 N MET A 21 2.485 -8.018 -5.330 1.00 0.00 N ATOM 321 CA MET A 21 2.996 -7.716 -6.692 1.00 0.00 C ATOM 322 C MET A 21 4.063 -8.745 -7.073 1.00 0.00 C ATOM 323 O MET A 21 4.359 -8.945 -8.234 1.00 0.00 O ATOM 324 CB MET A 21 3.596 -6.309 -6.721 1.00 0.00 C ATOM 325 CG MET A 21 3.195 -5.614 -8.022 1.00 0.00 C ATOM 326 SD MET A 21 4.442 -5.944 -9.293 1.00 0.00 S ATOM 327 CE MET A 21 5.749 -4.893 -8.612 1.00 0.00 C ATOM 0 H MET A 21 2.504 -7.237 -4.674 1.00 0.00 H new ATOM 0 HA MET A 21 2.175 -7.765 -7.407 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.244 -5.734 -5.865 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.682 -6.363 -6.644 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.220 -5.972 -8.352 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.102 -4.540 -7.859 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.066 -4.172 -9.366 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.371 -4.362 -7.739 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.598 -5.511 -8.321 1.00 0.00 H new ATOM 337 N ASN A 22 4.643 -9.405 -6.103 1.00 0.00 N ATOM 338 CA ASN A 22 5.685 -10.424 -6.418 1.00 0.00 C ATOM 339 C ASN A 22 5.015 -11.771 -6.699 1.00 0.00 C ATOM 340 O ASN A 22 5.469 -12.539 -7.525 1.00 0.00 O ATOM 341 CB ASN A 22 6.632 -10.572 -5.227 1.00 0.00 C ATOM 342 CG ASN A 22 7.973 -9.916 -5.559 1.00 0.00 C ATOM 343 OD1 ASN A 22 8.985 -10.582 -5.638 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.023 -8.628 -5.759 1.00 0.00 N ATOM 0 H ASN A 22 4.440 -9.282 -5.111 1.00 0.00 H new ATOM 0 HA ASN A 22 6.247 -10.105 -7.295 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.197 -10.107 -4.342 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.779 -11.627 -4.994 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.912 -8.181 -5.982 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.173 -8.068 -5.693 1.00 0.00 H new ATOM 351 N SER A 23 3.943 -12.066 -6.018 1.00 0.00 N ATOM 352 CA SER A 23 3.249 -13.365 -6.245 1.00 0.00 C ATOM 353 C SER A 23 1.933 -13.123 -6.986 1.00 0.00 C ATOM 354 O SER A 23 1.841 -13.522 -8.136 1.00 0.00 O ATOM 355 CB SER A 23 2.961 -14.028 -4.898 1.00 0.00 C ATOM 356 OG SER A 23 4.185 -14.231 -4.204 1.00 0.00 O ATOM 357 OXT SER A 23 1.039 -12.545 -6.391 1.00 0.00 O ATOM 0 H SER A 23 3.517 -11.464 -5.314 1.00 0.00 H new ATOM 0 HA SER A 23 3.886 -14.016 -6.844 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.294 -13.401 -4.306 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.453 -14.980 -5.049 1.00 0.00 H new ATOM 0 HG SER A 23 4.004 -14.654 -3.339 1.00 0.00 H new TER 363 SER A 23 ATOM 364 N GLY B 1 4.968 -13.474 9.016 1.00 0.00 N ATOM 365 CA GLY B 1 3.889 -12.474 9.256 1.00 0.00 C ATOM 366 C GLY B 1 2.935 -12.453 8.061 1.00 0.00 C ATOM 367 O GLY B 1 2.205 -13.394 7.818 1.00 0.00 O ATOM 0 H1 GLY B 1 5.616 -13.487 9.829 1.00 0.00 H new ATOM 0 H2 GLY B 1 4.547 -14.417 8.894 1.00 0.00 H new ATOM 0 H3 GLY B 1 5.495 -13.216 8.157 1.00 0.00 H new ATOM 0 HA2 GLY B 1 3.343 -12.724 10.166 1.00 0.00 H new ATOM 0 HA3 GLY B 1 4.322 -11.485 9.406 1.00 0.00 H new ATOM 373 N ILE B 2 2.934 -11.385 7.312 1.00 0.00 N ATOM 374 CA ILE B 2 2.028 -11.298 6.133 1.00 0.00 C ATOM 375 C ILE B 2 0.574 -11.356 6.601 1.00 0.00 C ATOM 376 O ILE B 2 -0.161 -12.264 6.270 1.00 0.00 O ATOM 377 CB ILE B 2 2.305 -12.462 5.181 1.00 0.00 C ATOM 378 CG1 ILE B 2 3.810 -12.565 4.930 1.00 0.00 C ATOM 379 CG2 ILE B 2 1.581 -12.217 3.855 1.00 0.00 C ATOM 380 CD1 ILE B 2 4.219 -14.037 4.885 1.00 0.00 C ATOM 0 H ILE B 2 3.523 -10.567 7.466 1.00 0.00 H new ATOM 0 HA ILE B 2 2.205 -10.357 5.612 1.00 0.00 H new ATOM 0 HB ILE B 2 1.946 -13.391 5.625 1.00 0.00 H new ATOM 0 HG12 ILE B 2 4.067 -12.076 3.990 1.00 0.00 H new ATOM 0 HG13 ILE B 2 4.357 -12.048 5.718 1.00 0.00 H new ATOM 0 HG21 ILE B 2 1.777 -13.046 3.175 1.00 0.00 H new ATOM 0 HG22 ILE B 2 0.509 -12.141 4.035 1.00 0.00 H new ATOM 0 HG23 ILE B 2 1.941 -11.289 3.410 1.00 0.00 H new ATOM 0 HD11 ILE B 2 5.292 -14.111 4.706 1.00 0.00 H new ATOM 0 HD12 ILE B 2 3.976 -14.511 5.836 1.00 0.00 H new ATOM 0 HD13 ILE B 2 3.681 -14.540 4.081 1.00 0.00 H new ATOM 392 N GLY B 3 0.153 -10.386 7.362 1.00 0.00 N ATOM 393 CA GLY B 3 -1.254 -10.373 7.847 1.00 0.00 C ATOM 394 C GLY B 3 -1.770 -8.938 7.830 1.00 0.00 C ATOM 395 O GLY B 3 -2.713 -8.591 8.512 1.00 0.00 O ATOM 0 H GLY B 3 0.724 -9.599 7.670 1.00 0.00 H new ATOM 0 HA2 GLY B 3 -1.877 -11.005 7.214 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -1.308 -10.781 8.856 1.00 0.00 H new ATOM 399 N LYS B 4 -1.157 -8.110 7.039 1.00 0.00 N ATOM 400 CA LYS B 4 -1.595 -6.693 6.941 1.00 0.00 C ATOM 401 C LYS B 4 -1.444 -6.252 5.489 1.00 0.00 C ATOM 402 O LYS B 4 -2.340 -5.675 4.905 1.00 0.00 O ATOM 403 CB LYS B 4 -0.726 -5.812 7.843 1.00 0.00 C ATOM 404 CG LYS B 4 0.709 -6.347 7.873 1.00 0.00 C ATOM 405 CD LYS B 4 1.066 -6.775 9.298 1.00 0.00 C ATOM 406 CE LYS B 4 1.644 -5.580 10.060 1.00 0.00 C ATOM 407 NZ LYS B 4 1.435 -5.774 11.523 1.00 0.00 N ATOM 0 H LYS B 4 -0.362 -8.356 6.449 1.00 0.00 H new ATOM 0 HA LYS B 4 -2.632 -6.597 7.262 1.00 0.00 H new ATOM 0 HB2 LYS B 4 -0.732 -4.785 7.477 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.137 -5.794 8.852 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.807 -7.193 7.193 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.402 -5.579 7.529 1.00 0.00 H new ATOM 0 HD2 LYS B 4 0.180 -7.151 9.809 1.00 0.00 H new ATOM 0 HD3 LYS B 4 1.790 -7.589 9.274 1.00 0.00 H new ATOM 0 HE2 LYS B 4 2.708 -5.478 9.844 1.00 0.00 H new ATOM 0 HE3 LYS B 4 1.162 -4.659 9.732 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 1.828 -4.962 12.040 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 0.417 -5.851 11.721 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 1.914 -6.645 11.830 1.00 0.00 H new ATOM 421 N TYR B 5 -0.316 -6.535 4.900 1.00 0.00 N ATOM 422 CA TYR B 5 -0.098 -6.154 3.489 1.00 0.00 C ATOM 423 C TYR B 5 -1.113 -6.867 2.605 1.00 0.00 C ATOM 424 O TYR B 5 -1.335 -6.488 1.472 1.00 0.00 O ATOM 425 CB TYR B 5 1.308 -6.564 3.071 1.00 0.00 C ATOM 426 CG TYR B 5 2.295 -6.167 4.144 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.796 -4.860 4.189 1.00 0.00 C ATOM 428 CD2 TYR B 5 2.711 -7.109 5.092 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.712 -4.496 5.182 1.00 0.00 C ATOM 430 CE2 TYR B 5 3.626 -6.745 6.086 1.00 0.00 C ATOM 431 CZ TYR B 5 4.127 -5.438 6.131 1.00 0.00 C ATOM 432 OH TYR B 5 5.030 -5.080 7.110 1.00 0.00 O ATOM 0 H TYR B 5 0.466 -7.017 5.344 1.00 0.00 H new ATOM 0 HA TYR B 5 -0.216 -5.076 3.381 1.00 0.00 H new ATOM 0 HB2 TYR B 5 1.349 -7.641 2.906 1.00 0.00 H new ATOM 0 HB3 TYR B 5 1.571 -6.087 2.127 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.475 -4.133 3.457 1.00 0.00 H new ATOM 0 HD2 TYR B 5 2.326 -8.117 5.056 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.099 -3.488 5.216 1.00 0.00 H new ATOM 0 HE2 TYR B 5 3.946 -7.472 6.818 1.00 0.00 H new ATOM 0 HH TYR B 5 5.210 -5.851 7.687 1.00 0.00 H new ATOM 442 N LEU B 6 -1.725 -7.903 3.102 1.00 0.00 N ATOM 443 CA LEU B 6 -2.710 -8.633 2.268 1.00 0.00 C ATOM 444 C LEU B 6 -4.125 -8.391 2.795 1.00 0.00 C ATOM 445 O LEU B 6 -5.093 -8.866 2.235 1.00 0.00 O ATOM 446 CB LEU B 6 -2.392 -10.129 2.325 1.00 0.00 C ATOM 447 CG LEU B 6 -1.311 -10.488 1.298 1.00 0.00 C ATOM 448 CD1 LEU B 6 -1.966 -10.760 -0.056 1.00 0.00 C ATOM 449 CD2 LEU B 6 -0.301 -9.339 1.157 1.00 0.00 C ATOM 0 H LEU B 6 -1.586 -8.272 4.043 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.652 -8.277 1.239 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.054 -10.397 3.326 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.295 -10.707 2.128 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.784 -11.379 1.639 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.199 -11.015 -0.787 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.667 -11.589 0.039 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.500 -9.870 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.459 -9.611 0.424 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.818 -8.438 0.826 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.174 -9.152 2.120 1.00 0.00 H new ATOM 461 N HIS B 7 -4.258 -7.662 3.865 1.00 0.00 N ATOM 462 CA HIS B 7 -5.616 -7.405 4.414 1.00 0.00 C ATOM 463 C HIS B 7 -5.751 -5.929 4.783 1.00 0.00 C ATOM 464 O HIS B 7 -6.616 -5.549 5.547 1.00 0.00 O ATOM 465 CB HIS B 7 -5.834 -8.267 5.658 1.00 0.00 C ATOM 466 CG HIS B 7 -5.227 -9.625 5.438 1.00 0.00 C ATOM 467 ND1 HIS B 7 -5.663 -10.473 4.433 1.00 0.00 N ATOM 468 CD2 HIS B 7 -4.216 -10.292 6.080 1.00 0.00 C ATOM 469 CE1 HIS B 7 -4.922 -11.595 4.500 1.00 0.00 C ATOM 470 NE2 HIS B 7 -4.025 -11.537 5.487 1.00 0.00 N ATOM 0 H HIS B 7 -3.489 -7.235 4.381 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.364 -7.657 3.662 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -5.381 -7.791 6.528 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.900 -8.362 5.866 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.653 -9.910 6.919 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -5.039 -12.439 3.836 1.00 0.00 H new ATOM 0 HE2 HIS B 7 -3.346 -12.251 5.750 1.00 0.00 H new ATOM 478 N SER B 8 -4.907 -5.088 4.248 1.00 0.00 N ATOM 479 CA SER B 8 -5.005 -3.641 4.578 1.00 0.00 C ATOM 480 C SER B 8 -4.145 -2.825 3.616 1.00 0.00 C ATOM 481 O SER B 8 -4.512 -1.741 3.209 1.00 0.00 O ATOM 482 CB SER B 8 -4.527 -3.411 6.013 1.00 0.00 C ATOM 483 OG SER B 8 -5.637 -3.049 6.826 1.00 0.00 O ATOM 0 H SER B 8 -4.160 -5.340 3.601 1.00 0.00 H new ATOM 0 HA SER B 8 -6.043 -3.323 4.483 1.00 0.00 H new ATOM 0 HB2 SER B 8 -4.057 -4.314 6.401 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.773 -2.624 6.036 1.00 0.00 H new ATOM 0 HG SER B 8 -6.353 -3.709 6.715 1.00 0.00 H new ATOM 489 N ALA B 9 -3.003 -3.329 3.245 1.00 0.00 N ATOM 490 CA ALA B 9 -2.133 -2.568 2.309 1.00 0.00 C ATOM 491 C ALA B 9 -2.808 -2.476 0.946 1.00 0.00 C ATOM 492 O ALA B 9 -3.113 -1.401 0.470 1.00 0.00 O ATOM 493 CB ALA B 9 -0.798 -3.281 2.151 1.00 0.00 C ATOM 0 H ALA B 9 -2.636 -4.231 3.548 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.969 -1.568 2.710 1.00 0.00 H new ATOM 0 HB1 ALA B 9 -0.165 -2.719 1.464 1.00 0.00 H new ATOM 0 HB2 ALA B 9 -0.307 -3.353 3.121 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.965 -4.282 1.754 1.00 0.00 H new ATOM 499 N LYS B 10 -3.029 -3.601 0.315 1.00 0.00 N ATOM 500 CA LYS B 10 -3.681 -3.601 -1.032 1.00 0.00 C ATOM 501 C LYS B 10 -4.722 -2.482 -1.109 1.00 0.00 C ATOM 502 O LYS B 10 -4.760 -1.723 -2.058 1.00 0.00 O ATOM 503 CB LYS B 10 -4.373 -4.943 -1.271 1.00 0.00 C ATOM 504 CG LYS B 10 -3.620 -5.719 -2.352 1.00 0.00 C ATOM 505 CD LYS B 10 -4.213 -5.389 -3.723 1.00 0.00 C ATOM 506 CE LYS B 10 -5.562 -6.093 -3.877 1.00 0.00 C ATOM 507 NZ LYS B 10 -5.348 -7.566 -3.954 1.00 0.00 N ATOM 0 H LYS B 10 -2.785 -4.524 0.675 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.917 -3.440 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.401 -5.520 -0.347 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -5.407 -4.782 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -2.561 -5.460 -2.330 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -3.690 -6.790 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -4.339 -4.311 -3.827 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -3.532 -5.708 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -6.208 -5.852 -3.033 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -6.068 -5.741 -4.776 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -6.141 -8.006 -4.463 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -4.461 -7.762 -4.460 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -5.292 -7.959 -2.993 1.00 0.00 H new ATOM 521 N LYS B 11 -5.560 -2.361 -0.114 1.00 0.00 N ATOM 522 CA LYS B 11 -6.579 -1.276 -0.138 1.00 0.00 C ATOM 523 C LYS B 11 -5.867 0.046 -0.411 1.00 0.00 C ATOM 524 O LYS B 11 -6.169 0.744 -1.359 1.00 0.00 O ATOM 525 CB LYS B 11 -7.293 -1.208 1.214 1.00 0.00 C ATOM 526 CG LYS B 11 -7.586 -2.625 1.710 1.00 0.00 C ATOM 527 CD LYS B 11 -8.885 -2.624 2.519 1.00 0.00 C ATOM 528 CE LYS B 11 -9.159 -4.034 3.046 1.00 0.00 C ATOM 529 NZ LYS B 11 -10.512 -4.076 3.668 1.00 0.00 N ATOM 0 H LYS B 11 -5.582 -2.963 0.709 1.00 0.00 H new ATOM 0 HA LYS B 11 -7.317 -1.472 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.673 -0.679 1.938 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -8.222 -0.646 1.118 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.672 -3.307 0.864 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -6.762 -2.984 2.326 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.808 -1.922 3.350 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.714 -2.290 1.895 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.098 -4.756 2.232 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.401 -4.314 3.778 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.700 -5.034 4.027 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -10.554 -3.397 4.455 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -11.229 -3.826 2.957 1.00 0.00 H new ATOM 543 N PHE B 12 -4.903 0.385 0.402 1.00 0.00 N ATOM 544 CA PHE B 12 -4.153 1.649 0.179 1.00 0.00 C ATOM 545 C PHE B 12 -3.316 1.497 -1.090 1.00 0.00 C ATOM 546 O PHE B 12 -3.069 2.447 -1.804 1.00 0.00 O ATOM 547 CB PHE B 12 -3.232 1.918 1.369 1.00 0.00 C ATOM 548 CG PHE B 12 -3.952 1.574 2.650 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.189 2.163 2.938 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.384 0.663 3.548 1.00 0.00 C ATOM 551 CE1 PHE B 12 -5.856 1.844 4.125 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.053 0.344 4.736 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.289 0.933 5.024 1.00 0.00 C ATOM 0 H PHE B 12 -4.604 -0.161 1.210 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.848 2.482 0.074 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.322 1.324 1.280 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -2.930 2.965 1.379 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.628 2.864 2.243 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.431 0.207 3.325 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -6.809 2.301 4.348 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.615 -0.357 5.431 1.00 0.00 H new ATOM 0 HZ PHE B 12 -5.805 0.685 5.940 1.00 0.00 H new ATOM 563 N GLY B 13 -2.883 0.299 -1.378 1.00 0.00 N ATOM 564 CA GLY B 13 -2.068 0.077 -2.604 1.00 0.00 C ATOM 565 C GLY B 13 -2.710 0.825 -3.771 1.00 0.00 C ATOM 566 O GLY B 13 -2.042 1.477 -4.548 1.00 0.00 O ATOM 0 H GLY B 13 -3.059 -0.534 -0.817 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -1.048 0.429 -2.447 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -2.007 -0.988 -2.828 1.00 0.00 H new ATOM 570 N LYS B 14 -4.004 0.732 -3.898 1.00 0.00 N ATOM 571 CA LYS B 14 -4.694 1.434 -5.016 1.00 0.00 C ATOM 572 C LYS B 14 -5.041 2.866 -4.598 1.00 0.00 C ATOM 573 O LYS B 14 -5.293 3.718 -5.428 1.00 0.00 O ATOM 574 CB LYS B 14 -5.982 0.687 -5.362 1.00 0.00 C ATOM 575 CG LYS B 14 -5.642 -0.596 -6.122 1.00 0.00 C ATOM 576 CD LYS B 14 -6.383 -0.607 -7.460 1.00 0.00 C ATOM 577 CE LYS B 14 -5.686 -1.570 -8.423 1.00 0.00 C ATOM 578 NZ LYS B 14 -6.317 -1.465 -9.769 1.00 0.00 N ATOM 0 H LYS B 14 -4.614 0.201 -3.276 1.00 0.00 H new ATOM 0 HA LYS B 14 -4.035 1.461 -5.883 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.531 0.448 -4.452 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -6.630 1.320 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.567 -0.658 -6.289 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -5.924 -1.467 -5.531 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -7.419 -0.911 -7.311 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -6.404 0.397 -7.884 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.624 -1.333 -8.487 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -5.762 -2.592 -8.052 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.845 -2.119 -10.426 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -7.325 -1.711 -9.700 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.222 -0.491 -10.122 1.00 0.00 H new ATOM 592 N ALA B 15 -5.067 3.139 -3.322 1.00 0.00 N ATOM 593 CA ALA B 15 -5.413 4.517 -2.868 1.00 0.00 C ATOM 594 C ALA B 15 -4.140 5.302 -2.544 1.00 0.00 C ATOM 595 O ALA B 15 -4.194 6.453 -2.165 1.00 0.00 O ATOM 596 CB ALA B 15 -6.295 4.437 -1.621 1.00 0.00 C ATOM 0 H ALA B 15 -4.865 2.472 -2.577 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.951 5.029 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.548 5.444 -1.289 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.209 3.892 -1.856 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.757 3.918 -0.828 1.00 0.00 H new ATOM 602 N TRP B 16 -2.999 4.694 -2.699 1.00 0.00 N ATOM 603 CA TRP B 16 -1.730 5.412 -2.411 1.00 0.00 C ATOM 604 C TRP B 16 -0.898 5.466 -3.693 1.00 0.00 C ATOM 605 O TRP B 16 -0.399 6.504 -4.080 1.00 0.00 O ATOM 606 CB TRP B 16 -0.979 4.686 -1.277 1.00 0.00 C ATOM 607 CG TRP B 16 0.015 3.717 -1.832 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.048 2.377 -1.708 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.220 4.003 -2.578 1.00 0.00 C ATOM 610 NE1 TRP B 16 1.038 1.818 -2.359 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.852 2.785 -2.908 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.811 5.196 -3.000 1.00 0.00 C ATOM 613 CZ2 TRP B 16 3.038 2.753 -3.639 1.00 0.00 C ATOM 614 CZ3 TRP B 16 3.006 5.173 -3.735 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.618 3.953 -4.056 1.00 0.00 C ATOM 0 H TRP B 16 -2.891 3.730 -3.013 1.00 0.00 H new ATOM 0 HA TRP B 16 -1.927 6.432 -2.082 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.470 5.415 -0.647 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.691 4.159 -0.642 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.819 1.829 -1.187 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.214 0.815 -2.424 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.346 6.141 -2.759 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.504 1.809 -3.881 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.457 6.101 -4.055 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.536 3.941 -4.625 1.00 0.00 H new ATOM 626 N VAL B 17 -0.764 4.358 -4.369 1.00 0.00 N ATOM 627 CA VAL B 17 0.013 4.359 -5.636 1.00 0.00 C ATOM 628 C VAL B 17 -0.718 5.265 -6.631 1.00 0.00 C ATOM 629 O VAL B 17 -0.124 6.059 -7.327 1.00 0.00 O ATOM 630 CB VAL B 17 0.148 2.916 -6.163 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.767 2.673 -7.371 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.602 2.675 -6.571 1.00 0.00 C ATOM 0 H VAL B 17 -1.158 3.457 -4.099 1.00 0.00 H new ATOM 0 HA VAL B 17 1.022 4.740 -5.482 1.00 0.00 H new ATOM 0 HB VAL B 17 -0.149 2.227 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.647 1.647 -7.718 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.804 2.839 -7.081 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.500 3.360 -8.174 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.711 1.657 -6.946 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.882 3.381 -7.352 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.250 2.814 -5.706 1.00 0.00 H new ATOM 642 N GLY B 18 -2.018 5.181 -6.673 1.00 0.00 N ATOM 643 CA GLY B 18 -2.781 6.065 -7.593 1.00 0.00 C ATOM 644 C GLY B 18 -2.609 7.518 -7.134 1.00 0.00 C ATOM 645 O GLY B 18 -3.053 8.442 -7.783 1.00 0.00 O ATOM 0 H GLY B 18 -2.582 4.542 -6.113 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.422 5.947 -8.615 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.836 5.791 -7.592 1.00 0.00 H new ATOM 649 N GLU B 19 -1.969 7.724 -6.009 1.00 0.00 N ATOM 650 CA GLU B 19 -1.760 9.105 -5.499 1.00 0.00 C ATOM 651 C GLU B 19 -0.305 9.509 -5.703 1.00 0.00 C ATOM 652 O GLU B 19 0.013 10.380 -6.489 1.00 0.00 O ATOM 653 CB GLU B 19 -2.053 9.125 -4.001 1.00 0.00 C ATOM 654 CG GLU B 19 -3.297 8.294 -3.712 1.00 0.00 C ATOM 655 CD GLU B 19 -4.461 8.799 -4.567 1.00 0.00 C ATOM 656 OE1 GLU B 19 -4.574 8.359 -5.700 1.00 0.00 O ATOM 657 OE2 GLU B 19 -5.219 9.618 -4.074 1.00 0.00 O ATOM 0 H GLU B 19 -1.581 6.986 -5.421 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.417 9.792 -6.032 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -1.202 8.728 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.202 10.151 -3.663 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -3.103 7.243 -3.928 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -3.554 8.360 -2.655 1.00 0.00 H new ATOM 664 N ILE B 20 0.576 8.884 -4.979 1.00 0.00 N ATOM 665 CA ILE B 20 2.017 9.213 -5.087 1.00 0.00 C ATOM 666 C ILE B 20 2.525 8.870 -6.485 1.00 0.00 C ATOM 667 O ILE B 20 3.137 9.678 -7.157 1.00 0.00 O ATOM 668 CB ILE B 20 2.758 8.371 -4.059 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.557 8.970 -2.670 1.00 0.00 C ATOM 670 CG2 ILE B 20 4.254 8.325 -4.384 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.287 8.113 -1.633 1.00 0.00 C ATOM 0 H ILE B 20 0.354 8.149 -4.308 1.00 0.00 H new ATOM 0 HA ILE B 20 2.179 10.276 -4.909 1.00 0.00 H new ATOM 0 HB ILE B 20 2.361 7.356 -4.084 1.00 0.00 H new ATOM 0 HG12 ILE B 20 2.936 9.992 -2.645 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.494 9.019 -2.434 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.770 7.719 -3.639 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.398 7.887 -5.372 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.660 9.336 -4.373 1.00 0.00 H new ATOM 0 HD11 ILE B 20 3.143 8.541 -0.641 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.887 7.099 -1.652 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.351 8.087 -1.866 1.00 0.00 H new ATOM 683 N MET B 21 2.287 7.668 -6.918 1.00 0.00 N ATOM 684 CA MET B 21 2.765 7.250 -8.261 1.00 0.00 C ATOM 685 C MET B 21 2.399 8.315 -9.298 1.00 0.00 C ATOM 686 O MET B 21 3.022 8.419 -10.336 1.00 0.00 O ATOM 687 CB MET B 21 2.118 5.917 -8.623 1.00 0.00 C ATOM 688 CG MET B 21 3.160 5.000 -9.251 1.00 0.00 C ATOM 689 SD MET B 21 3.617 5.629 -10.886 1.00 0.00 S ATOM 690 CE MET B 21 3.672 4.031 -11.732 1.00 0.00 C ATOM 0 H MET B 21 1.779 6.953 -6.397 1.00 0.00 H new ATOM 0 HA MET B 21 3.849 7.136 -8.249 1.00 0.00 H new ATOM 0 HB2 MET B 21 1.698 5.451 -7.732 1.00 0.00 H new ATOM 0 HB3 MET B 21 1.294 6.078 -9.318 1.00 0.00 H new ATOM 0 HG2 MET B 21 4.042 4.944 -8.612 1.00 0.00 H new ATOM 0 HG3 MET B 21 2.764 3.988 -9.337 1.00 0.00 H new ATOM 0 HE1 MET B 21 3.941 4.182 -12.778 1.00 0.00 H new ATOM 0 HE2 MET B 21 4.415 3.392 -11.255 1.00 0.00 H new ATOM 0 HE3 MET B 21 2.693 3.555 -11.674 1.00 0.00 H new ATOM 700 N ASN B 22 1.404 9.115 -9.027 1.00 0.00 N ATOM 701 CA ASN B 22 1.023 10.176 -10.002 1.00 0.00 C ATOM 702 C ASN B 22 0.858 11.505 -9.264 1.00 0.00 C ATOM 703 O ASN B 22 0.128 12.378 -9.690 1.00 0.00 O ATOM 704 CB ASN B 22 -0.292 9.806 -10.691 1.00 0.00 C ATOM 705 CG ASN B 22 -1.279 9.259 -9.665 1.00 0.00 C ATOM 706 OD1 ASN B 22 -0.977 9.193 -8.490 1.00 0.00 O ATOM 707 ND2 ASN B 22 -2.456 8.862 -10.064 1.00 0.00 N ATOM 0 H ASN B 22 0.841 9.080 -8.177 1.00 0.00 H new ATOM 0 HA ASN B 22 1.805 10.269 -10.756 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -0.714 10.682 -11.183 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -0.110 9.062 -11.466 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -3.126 8.495 -9.389 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -2.706 8.919 -11.051 1.00 0.00 H new ATOM 714 N SER B 23 1.533 11.666 -8.158 1.00 0.00 N ATOM 715 CA SER B 23 1.418 12.939 -7.393 1.00 0.00 C ATOM 716 C SER B 23 2.434 13.947 -7.932 1.00 0.00 C ATOM 717 O SER B 23 2.274 15.125 -7.658 1.00 0.00 O ATOM 718 CB SER B 23 1.699 12.675 -5.914 1.00 0.00 C ATOM 719 OG SER B 23 2.946 12.002 -5.786 1.00 0.00 O ATOM 720 OXT SER B 23 3.356 13.525 -8.610 1.00 0.00 O ATOM 0 H SER B 23 2.159 10.971 -7.752 1.00 0.00 H new ATOM 0 HA SER B 23 0.410 13.340 -7.504 1.00 0.00 H new ATOM 0 HB2 SER B 23 1.722 13.615 -5.363 1.00 0.00 H new ATOM 0 HB3 SER B 23 0.901 12.071 -5.482 1.00 0.00 H new ATOM 0 HG SER B 23 3.285 12.112 -4.873 1.00 0.00 H new TER 726 SER B 23