USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 326 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 24 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 ASN : amide:sc= -8.45! C(o=-8.5!,f=-12!) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0225 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.317 K(o=-0.32,f=-4.7!) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc=-0.00182 (180deg=-0.0506) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 49:sc= 1.2 USER MOD Single : A 32 ASN : amide:sc= 1.59 K(o=1.6,f=-9.2!) USER MOD Single : A 43 GLN : amide:sc= -4.45! K(o=-4.4!,f=-1.8) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 1.963 8.311 -9.283 1.00 0.00 N ATOM 23 CA ASN A 3 1.685 7.370 -8.207 1.00 0.00 C ATOM 24 C ASN A 3 2.801 6.347 -8.129 1.00 0.00 C ATOM 25 O ASN A 3 3.429 6.026 -9.140 1.00 0.00 O ATOM 26 CB ASN A 3 0.351 6.646 -8.423 1.00 0.00 C ATOM 27 CG ASN A 3 -0.847 7.573 -8.393 1.00 0.00 C ATOM 28 OD1 ASN A 3 -0.832 8.615 -7.736 1.00 0.00 O ATOM 29 ND2 ASN A 3 -1.901 7.199 -9.099 1.00 0.00 N ATOM 0 HA ASN A 3 1.621 7.933 -7.276 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.377 6.129 -9.382 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.231 5.884 -7.653 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.739 7.781 -9.112 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.876 6.329 -9.631 1.00 0.00 H new ATOM 36 N THR A 4 3.062 5.844 -6.938 1.00 0.00 N ATOM 37 CA THR A 4 4.076 4.842 -6.751 1.00 0.00 C ATOM 38 C THR A 4 3.395 3.519 -6.424 1.00 0.00 C ATOM 39 O THR A 4 2.243 3.507 -6.001 1.00 0.00 O ATOM 40 CB THR A 4 5.033 5.294 -5.624 1.00 0.00 C ATOM 41 OG1 THR A 4 5.714 6.490 -6.037 1.00 0.00 O ATOM 42 CG2 THR A 4 6.051 4.219 -5.251 1.00 0.00 C ATOM 0 H THR A 4 2.578 6.120 -6.084 1.00 0.00 H new ATOM 0 HA THR A 4 4.669 4.708 -7.656 1.00 0.00 H new ATOM 0 HB THR A 4 4.432 5.483 -4.735 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.321 6.783 -5.326 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.697 4.590 -4.455 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.528 3.326 -4.907 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.656 3.972 -6.124 1.00 0.00 H new ATOM 50 N TYR A 5 4.047 2.413 -6.692 1.00 0.00 N ATOM 51 CA TYR A 5 3.520 1.129 -6.278 1.00 0.00 C ATOM 52 C TYR A 5 4.591 0.310 -5.579 1.00 0.00 C ATOM 53 O TYR A 5 5.753 0.300 -5.986 1.00 0.00 O ATOM 54 CB TYR A 5 2.901 0.365 -7.456 1.00 0.00 C ATOM 55 CG TYR A 5 3.505 0.696 -8.801 1.00 0.00 C ATOM 56 CD1 TYR A 5 4.672 0.087 -9.245 1.00 0.00 C ATOM 57 CD2 TYR A 5 2.893 1.627 -9.631 1.00 0.00 C ATOM 58 CE1 TYR A 5 5.214 0.403 -10.479 1.00 0.00 C ATOM 59 CE2 TYR A 5 3.425 1.944 -10.861 1.00 0.00 C ATOM 60 CZ TYR A 5 4.584 1.332 -11.282 1.00 0.00 C ATOM 61 OH TYR A 5 5.114 1.659 -12.510 1.00 0.00 O ATOM 0 H TYR A 5 4.936 2.372 -7.190 1.00 0.00 H new ATOM 0 HA TYR A 5 2.718 1.311 -5.563 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.009 -0.705 -7.276 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.832 0.577 -7.489 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.163 -0.643 -8.619 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.984 2.111 -9.306 1.00 0.00 H new ATOM 0 HE1 TYR A 5 6.124 -0.074 -10.811 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.935 2.670 -11.493 1.00 0.00 H new ATOM 0 HH TYR A 5 4.544 2.328 -12.945 1.00 0.00 H new ATOM 71 N TYR A 6 4.186 -0.367 -4.522 1.00 0.00 N ATOM 72 CA TYR A 6 5.105 -1.081 -3.652 1.00 0.00 C ATOM 73 C TYR A 6 4.745 -2.560 -3.611 1.00 0.00 C ATOM 74 O TYR A 6 3.571 -2.916 -3.652 1.00 0.00 O ATOM 75 CB TYR A 6 5.031 -0.439 -2.253 1.00 0.00 C ATOM 76 CG TYR A 6 5.607 -1.245 -1.108 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.977 -1.373 -0.927 1.00 0.00 C ATOM 78 CD2 TYR A 6 4.764 -1.853 -0.184 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.490 -2.090 0.138 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.266 -2.565 0.886 1.00 0.00 C ATOM 81 CZ TYR A 6 6.632 -2.683 1.043 1.00 0.00 C ATOM 82 OH TYR A 6 7.143 -3.384 2.114 1.00 0.00 O ATOM 0 H TYR A 6 3.208 -0.439 -4.240 1.00 0.00 H new ATOM 0 HA TYR A 6 6.126 -1.011 -4.026 1.00 0.00 H new ATOM 0 HB2 TYR A 6 5.549 0.519 -2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.985 -0.228 -2.029 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.652 -0.906 -1.628 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.694 -1.766 -0.306 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.559 -2.186 0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.595 -3.026 1.595 1.00 0.00 H new ATOM 0 HH TYR A 6 6.406 -3.737 2.655 1.00 0.00 H new ATOM 92 N THR A 7 5.747 -3.421 -3.586 1.00 0.00 N ATOM 93 CA THR A 7 5.496 -4.830 -3.369 1.00 0.00 C ATOM 94 C THR A 7 5.485 -5.130 -1.890 1.00 0.00 C ATOM 95 O THR A 7 6.468 -4.883 -1.194 1.00 0.00 O ATOM 96 CB THR A 7 6.520 -5.742 -4.064 1.00 0.00 C ATOM 97 OG1 THR A 7 7.794 -5.095 -4.178 1.00 0.00 O ATOM 98 CG2 THR A 7 6.010 -6.169 -5.425 1.00 0.00 C ATOM 0 H THR A 7 6.728 -3.172 -3.712 1.00 0.00 H new ATOM 0 HA THR A 7 4.523 -5.042 -3.811 1.00 0.00 H new ATOM 0 HB THR A 7 6.653 -6.633 -3.450 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.428 -5.696 -4.622 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.747 -6.814 -5.904 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.073 -6.713 -5.308 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.843 -5.287 -6.044 1.00 0.00 H new ATOM 106 N VAL A 8 4.366 -5.646 -1.417 1.00 0.00 N ATOM 107 CA VAL A 8 4.211 -5.965 -0.012 1.00 0.00 C ATOM 108 C VAL A 8 5.298 -6.940 0.428 1.00 0.00 C ATOM 109 O VAL A 8 5.516 -7.973 -0.207 1.00 0.00 O ATOM 110 CB VAL A 8 2.829 -6.572 0.284 1.00 0.00 C ATOM 111 CG1 VAL A 8 2.698 -6.880 1.765 1.00 0.00 C ATOM 112 CG2 VAL A 8 1.713 -5.639 -0.178 1.00 0.00 C ATOM 0 H VAL A 8 3.548 -5.854 -1.989 1.00 0.00 H new ATOM 0 HA VAL A 8 4.301 -5.034 0.547 1.00 0.00 H new ATOM 0 HB VAL A 8 2.735 -7.504 -0.273 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.716 -7.309 1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.470 -7.591 2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.814 -5.961 2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.746 -6.091 0.043 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.796 -4.686 0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.799 -5.472 -1.252 1.00 0.00 H new ATOM 122 N LYS A 9 5.995 -6.576 1.487 1.00 0.00 N ATOM 123 CA LYS A 9 7.074 -7.379 2.037 1.00 0.00 C ATOM 124 C LYS A 9 6.841 -7.533 3.528 1.00 0.00 C ATOM 125 O LYS A 9 5.815 -7.071 4.022 1.00 0.00 O ATOM 126 CB LYS A 9 8.429 -6.715 1.769 1.00 0.00 C ATOM 127 CG LYS A 9 8.722 -6.510 0.290 1.00 0.00 C ATOM 128 CD LYS A 9 8.929 -7.830 -0.432 1.00 0.00 C ATOM 129 CE LYS A 9 8.885 -7.647 -1.942 1.00 0.00 C ATOM 130 NZ LYS A 9 9.385 -8.852 -2.654 1.00 0.00 N ATOM 0 H LYS A 9 5.828 -5.708 1.995 1.00 0.00 H new ATOM 0 HA LYS A 9 7.087 -8.359 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.458 -5.750 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.218 -7.327 2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.897 -5.968 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.612 -5.891 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.889 -8.258 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.159 -8.539 -0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.862 -7.438 -2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.487 -6.782 -2.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.341 -8.692 -3.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.370 -9.037 -2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.795 -9.672 -2.406 1.00 0.00 H new ATOM 144 N SER A 10 7.756 -8.213 4.226 1.00 0.00 N ATOM 145 CA SER A 10 7.658 -8.373 5.676 1.00 0.00 C ATOM 146 C SER A 10 7.247 -7.049 6.325 1.00 0.00 C ATOM 147 O SER A 10 7.892 -6.011 6.134 1.00 0.00 O ATOM 148 CB SER A 10 8.989 -8.868 6.236 1.00 0.00 C ATOM 149 OG SER A 10 9.377 -10.080 5.601 1.00 0.00 O ATOM 0 H SER A 10 8.572 -8.661 3.808 1.00 0.00 H new ATOM 0 HA SER A 10 6.893 -9.115 5.905 1.00 0.00 H new ATOM 0 HB2 SER A 10 9.758 -8.110 6.086 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.902 -9.026 7.311 1.00 0.00 H new ATOM 0 HG SER A 10 10.233 -10.383 5.970 1.00 0.00 H new ATOM 155 N GLY A 11 6.178 -7.111 7.099 1.00 0.00 N ATOM 156 CA GLY A 11 5.406 -5.928 7.410 1.00 0.00 C ATOM 157 C GLY A 11 4.130 -5.958 6.597 1.00 0.00 C ATOM 158 O GLY A 11 3.549 -4.929 6.270 1.00 0.00 O ATOM 0 H GLY A 11 5.827 -7.970 7.522 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.176 -5.896 8.475 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.980 -5.030 7.181 1.00 0.00 H new ATOM 162 N ASP A 12 3.702 -7.187 6.324 1.00 0.00 N ATOM 163 CA ASP A 12 2.630 -7.525 5.381 1.00 0.00 C ATOM 164 C ASP A 12 1.273 -6.912 5.713 1.00 0.00 C ATOM 165 O ASP A 12 0.302 -7.168 5.018 1.00 0.00 O ATOM 166 CB ASP A 12 2.486 -9.043 5.248 1.00 0.00 C ATOM 167 CG ASP A 12 2.191 -9.733 6.564 1.00 0.00 C ATOM 168 OD1 ASP A 12 1.000 -9.877 6.918 1.00 0.00 O ATOM 169 OD2 ASP A 12 3.149 -10.163 7.241 1.00 0.00 O ATOM 0 H ASP A 12 4.106 -8.011 6.769 1.00 0.00 H new ATOM 0 HA ASP A 12 2.940 -7.084 4.433 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.686 -9.265 4.542 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.405 -9.453 4.828 1.00 0.00 H new ATOM 174 N THR A 13 1.174 -6.155 6.778 1.00 0.00 N ATOM 175 CA THR A 13 -0.123 -5.684 7.215 1.00 0.00 C ATOM 176 C THR A 13 -0.223 -4.176 7.033 1.00 0.00 C ATOM 177 O THR A 13 0.755 -3.452 7.211 1.00 0.00 O ATOM 178 CB THR A 13 -0.375 -6.071 8.684 1.00 0.00 C ATOM 179 OG1 THR A 13 0.035 -7.432 8.890 1.00 0.00 O ATOM 180 CG2 THR A 13 -1.848 -5.928 9.046 1.00 0.00 C ATOM 0 H THR A 13 1.961 -5.854 7.353 1.00 0.00 H new ATOM 0 HA THR A 13 -0.889 -6.160 6.603 1.00 0.00 H new ATOM 0 HB THR A 13 0.201 -5.401 9.322 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.122 -7.683 9.824 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.995 -6.208 10.089 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.160 -4.894 8.901 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.444 -6.580 8.408 1.00 0.00 H new ATOM 188 N LEU A 14 -1.431 -3.724 6.695 1.00 0.00 N ATOM 189 CA LEU A 14 -1.668 -2.366 6.205 1.00 0.00 C ATOM 190 C LEU A 14 -1.120 -1.318 7.149 1.00 0.00 C ATOM 191 O LEU A 14 -0.447 -0.390 6.719 1.00 0.00 O ATOM 192 CB LEU A 14 -3.169 -2.117 6.002 1.00 0.00 C ATOM 193 CG LEU A 14 -3.817 -2.821 4.804 1.00 0.00 C ATOM 194 CD1 LEU A 14 -3.653 -4.330 4.892 1.00 0.00 C ATOM 195 CD2 LEU A 14 -5.289 -2.453 4.707 1.00 0.00 C ATOM 0 H LEU A 14 -2.276 -4.292 6.754 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.145 -2.281 5.252 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.693 -2.427 6.906 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.327 -1.044 5.895 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.308 -2.482 3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.124 -4.798 4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.592 -4.580 4.908 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.125 -4.695 5.804 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.735 -2.960 3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.802 -2.760 5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.387 -1.375 4.581 1.00 0.00 H new ATOM 207 N ASN A 15 -1.394 -1.477 8.429 1.00 0.00 N ATOM 208 CA ASN A 15 -0.951 -0.510 9.420 1.00 0.00 C ATOM 209 C ASN A 15 0.573 -0.422 9.453 1.00 0.00 C ATOM 210 O ASN A 15 1.134 0.661 9.626 1.00 0.00 O ATOM 211 CB ASN A 15 -1.494 -0.863 10.812 1.00 0.00 C ATOM 212 CG ASN A 15 -1.014 -2.212 11.327 1.00 0.00 C ATOM 213 OD1 ASN A 15 -0.808 -3.153 10.558 1.00 0.00 O ATOM 214 ND2 ASN A 15 -0.824 -2.310 12.630 1.00 0.00 N ATOM 0 H ASN A 15 -1.920 -2.264 8.809 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.346 0.464 9.133 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.196 -0.087 11.517 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.584 -0.862 10.779 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.495 -3.188 13.033 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.006 -1.508 13.234 1.00 0.00 H new ATOM 221 N LYS A 16 1.240 -1.557 9.263 1.00 0.00 N ATOM 222 CA LYS A 16 2.689 -1.600 9.360 1.00 0.00 C ATOM 223 C LYS A 16 3.333 -0.947 8.145 1.00 0.00 C ATOM 224 O LYS A 16 4.213 -0.099 8.282 1.00 0.00 O ATOM 225 CB LYS A 16 3.179 -3.039 9.514 1.00 0.00 C ATOM 226 CG LYS A 16 2.687 -3.713 10.785 1.00 0.00 C ATOM 227 CD LYS A 16 3.240 -5.120 10.913 1.00 0.00 C ATOM 228 CE LYS A 16 2.723 -5.819 12.162 1.00 0.00 C ATOM 229 NZ LYS A 16 3.204 -5.172 13.414 1.00 0.00 N ATOM 0 H LYS A 16 0.801 -2.451 9.043 1.00 0.00 H new ATOM 0 HA LYS A 16 2.983 -1.039 10.247 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.850 -3.621 8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.269 -3.046 9.506 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.986 -3.123 11.651 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.598 -3.747 10.783 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.965 -5.700 10.032 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.329 -5.081 10.943 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.633 -5.818 12.151 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.041 -6.862 12.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.925 -5.750 14.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.240 -5.089 13.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.783 -4.225 13.499 1.00 0.00 H new ATOM 243 N ILE A 17 2.853 -1.307 6.960 1.00 0.00 N ATOM 244 CA ILE A 17 3.418 -0.776 5.726 1.00 0.00 C ATOM 245 C ILE A 17 3.023 0.681 5.511 1.00 0.00 C ATOM 246 O ILE A 17 3.867 1.503 5.156 1.00 0.00 O ATOM 247 CB ILE A 17 3.048 -1.621 4.481 1.00 0.00 C ATOM 248 CG1 ILE A 17 1.622 -2.172 4.568 1.00 0.00 C ATOM 249 CG2 ILE A 17 4.049 -2.748 4.298 1.00 0.00 C ATOM 250 CD1 ILE A 17 1.200 -2.965 3.345 1.00 0.00 C ATOM 0 H ILE A 17 2.080 -1.959 6.828 1.00 0.00 H new ATOM 0 HA ILE A 17 4.500 -0.832 5.845 1.00 0.00 H new ATOM 0 HB ILE A 17 3.087 -0.966 3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.541 -2.809 5.449 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.929 -1.342 4.709 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.779 -3.335 3.420 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.047 -2.330 4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.041 -3.389 5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.179 -3.324 3.478 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.248 -2.326 2.463 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.869 -3.815 3.214 1.00 0.00 H new ATOM 262 N ALA A 18 1.760 1.007 5.764 1.00 0.00 N ATOM 263 CA ALA A 18 1.268 2.369 5.583 1.00 0.00 C ATOM 264 C ALA A 18 2.051 3.354 6.433 1.00 0.00 C ATOM 265 O ALA A 18 2.521 4.380 5.944 1.00 0.00 O ATOM 266 CB ALA A 18 -0.202 2.455 5.939 1.00 0.00 C ATOM 0 H ALA A 18 1.057 0.346 6.095 1.00 0.00 H new ATOM 0 HA ALA A 18 1.402 2.629 4.533 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.551 3.478 5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.772 1.785 5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.342 2.164 6.980 1.00 0.00 H new ATOM 272 N ALA A 19 2.208 3.025 7.708 1.00 0.00 N ATOM 273 CA ALA A 19 2.927 3.891 8.625 1.00 0.00 C ATOM 274 C ALA A 19 4.423 3.847 8.345 1.00 0.00 C ATOM 275 O ALA A 19 5.155 4.778 8.685 1.00 0.00 O ATOM 276 CB ALA A 19 2.634 3.503 10.064 1.00 0.00 C ATOM 0 H ALA A 19 1.848 2.168 8.127 1.00 0.00 H new ATOM 0 HA ALA A 19 2.585 4.915 8.472 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.181 4.163 10.737 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.565 3.595 10.255 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.945 2.472 10.234 1.00 0.00 H new ATOM 282 N GLN A 20 4.867 2.770 7.705 1.00 0.00 N ATOM 283 CA GLN A 20 6.283 2.594 7.404 1.00 0.00 C ATOM 284 C GLN A 20 6.774 3.665 6.434 1.00 0.00 C ATOM 285 O GLN A 20 7.805 4.290 6.670 1.00 0.00 O ATOM 286 CB GLN A 20 6.537 1.201 6.823 1.00 0.00 C ATOM 287 CG GLN A 20 8.008 0.862 6.655 1.00 0.00 C ATOM 288 CD GLN A 20 8.220 -0.517 6.069 1.00 0.00 C ATOM 289 OE1 GLN A 20 8.295 -0.684 4.854 1.00 0.00 O ATOM 290 NE2 GLN A 20 8.322 -1.516 6.933 1.00 0.00 N ATOM 0 H GLN A 20 4.269 2.008 7.386 1.00 0.00 H new ATOM 0 HA GLN A 20 6.840 2.695 8.336 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.075 0.458 7.473 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.044 1.127 5.853 1.00 0.00 H new ATOM 0 HG2 GLN A 20 8.477 1.604 6.009 1.00 0.00 H new ATOM 0 HG3 GLN A 20 8.505 0.922 7.623 1.00 0.00 H new ATOM 0 HE21 GLN A 20 8.254 -1.333 7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 20 8.469 -2.468 6.597 1.00 0.00 H new ATOM 299 N TYR A 21 6.031 3.897 5.355 1.00 0.00 N ATOM 300 CA TYR A 21 6.404 4.945 4.407 1.00 0.00 C ATOM 301 C TYR A 21 5.644 6.240 4.679 1.00 0.00 C ATOM 302 O TYR A 21 5.841 7.240 3.994 1.00 0.00 O ATOM 303 CB TYR A 21 6.232 4.498 2.944 1.00 0.00 C ATOM 304 CG TYR A 21 5.112 3.514 2.681 1.00 0.00 C ATOM 305 CD1 TYR A 21 3.784 3.845 2.913 1.00 0.00 C ATOM 306 CD2 TYR A 21 5.394 2.252 2.174 1.00 0.00 C ATOM 307 CE1 TYR A 21 2.770 2.941 2.654 1.00 0.00 C ATOM 308 CE2 TYR A 21 4.386 1.347 1.908 1.00 0.00 C ATOM 309 CZ TYR A 21 3.075 1.695 2.150 1.00 0.00 C ATOM 310 OH TYR A 21 2.068 0.796 1.885 1.00 0.00 O ATOM 0 H TYR A 21 5.182 3.384 5.117 1.00 0.00 H new ATOM 0 HA TYR A 21 7.466 5.140 4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.063 5.383 2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.168 4.052 2.608 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.539 4.823 3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.420 1.974 1.984 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.742 3.211 2.846 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.624 0.371 1.512 1.00 0.00 H new ATOM 0 HH TYR A 21 2.454 -0.033 1.534 1.00 0.00 H new ATOM 320 N GLY A 22 4.788 6.219 5.691 1.00 0.00 N ATOM 321 CA GLY A 22 4.145 7.439 6.150 1.00 0.00 C ATOM 322 C GLY A 22 2.984 7.889 5.285 1.00 0.00 C ATOM 323 O GLY A 22 2.903 9.059 4.909 1.00 0.00 O ATOM 0 H GLY A 22 4.525 5.378 6.205 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.788 7.288 7.169 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.887 8.236 6.187 1.00 0.00 H new ATOM 327 N VAL A 23 2.084 6.970 4.969 1.00 0.00 N ATOM 328 CA VAL A 23 0.851 7.315 4.276 1.00 0.00 C ATOM 329 C VAL A 23 -0.330 6.762 5.074 1.00 0.00 C ATOM 330 O VAL A 23 -0.139 5.919 5.954 1.00 0.00 O ATOM 331 CB VAL A 23 0.830 6.775 2.822 1.00 0.00 C ATOM 332 CG1 VAL A 23 0.312 5.344 2.754 1.00 0.00 C ATOM 333 CG2 VAL A 23 0.033 7.694 1.918 1.00 0.00 C ATOM 0 H VAL A 23 2.184 5.978 5.182 1.00 0.00 H new ATOM 0 HA VAL A 23 0.781 8.401 4.207 1.00 0.00 H new ATOM 0 HB VAL A 23 1.859 6.757 2.464 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.314 5.005 1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.955 4.696 3.349 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.704 5.306 3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.032 7.295 0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.992 7.763 2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.485 8.686 1.918 1.00 0.00 H new ATOM 343 N SER A 24 -1.535 7.228 4.794 1.00 0.00 N ATOM 344 CA SER A 24 -2.687 6.821 5.584 1.00 0.00 C ATOM 345 C SER A 24 -3.366 5.589 4.984 1.00 0.00 C ATOM 346 O SER A 24 -3.431 5.425 3.761 1.00 0.00 O ATOM 347 CB SER A 24 -3.679 7.976 5.689 1.00 0.00 C ATOM 348 OG SER A 24 -3.009 9.194 5.970 1.00 0.00 O ATOM 0 H SER A 24 -1.741 7.879 4.037 1.00 0.00 H new ATOM 0 HA SER A 24 -2.339 6.555 6.582 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.235 8.069 4.756 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.406 7.766 6.474 1.00 0.00 H new ATOM 0 HG SER A 24 -3.664 9.921 6.031 1.00 0.00 H new ATOM 354 N VAL A 25 -3.886 4.740 5.863 1.00 0.00 N ATOM 355 CA VAL A 25 -4.572 3.513 5.464 1.00 0.00 C ATOM 356 C VAL A 25 -5.720 3.803 4.502 1.00 0.00 C ATOM 357 O VAL A 25 -5.977 3.030 3.579 1.00 0.00 O ATOM 358 CB VAL A 25 -5.107 2.757 6.701 1.00 0.00 C ATOM 359 CG1 VAL A 25 -5.704 1.416 6.305 1.00 0.00 C ATOM 360 CG2 VAL A 25 -4.005 2.563 7.728 1.00 0.00 C ATOM 0 H VAL A 25 -3.845 4.881 6.872 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.843 2.886 4.951 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.896 3.362 7.148 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.073 0.905 7.194 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.528 1.576 5.610 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.939 0.804 5.826 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.402 2.029 8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.193 1.986 7.286 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.628 3.535 8.045 1.00 0.00 H new ATOM 370 N ALA A 26 -6.384 4.935 4.698 1.00 0.00 N ATOM 371 CA ALA A 26 -7.535 5.293 3.881 1.00 0.00 C ATOM 372 C ALA A 26 -7.157 5.514 2.414 1.00 0.00 C ATOM 373 O ALA A 26 -7.799 4.964 1.521 1.00 0.00 O ATOM 374 CB ALA A 26 -8.209 6.535 4.438 1.00 0.00 C ATOM 0 H ALA A 26 -6.145 5.620 5.415 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.230 4.454 3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.068 6.792 3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.542 6.342 5.458 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.501 7.364 4.439 1.00 0.00 H new ATOM 380 N ASN A 27 -6.097 6.285 2.163 1.00 0.00 N ATOM 381 CA ASN A 27 -5.712 6.621 0.789 1.00 0.00 C ATOM 382 C ASN A 27 -5.119 5.438 0.050 1.00 0.00 C ATOM 383 O ASN A 27 -5.514 5.169 -1.091 1.00 0.00 O ATOM 384 CB ASN A 27 -4.760 7.830 0.718 1.00 0.00 C ATOM 385 CG ASN A 27 -3.901 8.007 1.944 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.853 7.396 2.072 1.00 0.00 O ATOM 387 ND2 ASN A 27 -4.332 8.876 2.845 1.00 0.00 N ATOM 0 H ASN A 27 -5.495 6.685 2.883 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.639 6.900 0.288 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.114 7.720 -0.153 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.349 8.735 0.566 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.781 9.055 3.685 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.215 9.366 2.699 1.00 0.00 H new ATOM 394 N LEU A 28 -4.201 4.709 0.673 1.00 0.00 N ATOM 395 CA LEU A 28 -3.572 3.605 -0.037 1.00 0.00 C ATOM 396 C LEU A 28 -4.590 2.504 -0.336 1.00 0.00 C ATOM 397 O LEU A 28 -4.489 1.818 -1.349 1.00 0.00 O ATOM 398 CB LEU A 28 -2.319 3.068 0.668 1.00 0.00 C ATOM 399 CG LEU A 28 -2.529 2.047 1.778 1.00 0.00 C ATOM 400 CD1 LEU A 28 -1.603 0.865 1.557 1.00 0.00 C ATOM 401 CD2 LEU A 28 -2.255 2.674 3.126 1.00 0.00 C ATOM 0 H LEU A 28 -3.885 4.854 1.632 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.216 3.999 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.673 2.619 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.777 3.916 1.087 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.564 1.706 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.752 0.133 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.823 0.405 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.568 1.207 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.409 1.933 3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.225 3.029 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.933 3.513 3.282 1.00 0.00 H new ATOM 413 N ARG A 29 -5.581 2.344 0.531 1.00 0.00 N ATOM 414 CA ARG A 29 -6.685 1.429 0.255 1.00 0.00 C ATOM 415 C ARG A 29 -7.530 1.916 -0.928 1.00 0.00 C ATOM 416 O ARG A 29 -7.956 1.119 -1.766 1.00 0.00 O ATOM 417 CB ARG A 29 -7.578 1.276 1.487 1.00 0.00 C ATOM 418 CG ARG A 29 -7.116 0.204 2.462 1.00 0.00 C ATOM 419 CD ARG A 29 -7.951 0.221 3.734 1.00 0.00 C ATOM 420 NE ARG A 29 -9.388 0.267 3.444 1.00 0.00 N ATOM 421 CZ ARG A 29 -10.351 0.038 4.339 1.00 0.00 C ATOM 422 NH1 ARG A 29 -10.054 -0.367 5.570 1.00 0.00 N ATOM 423 NH2 ARG A 29 -11.619 0.199 3.993 1.00 0.00 N ATOM 0 H ARG A 29 -5.645 2.831 1.425 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.251 0.462 -0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.624 2.231 2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.591 1.042 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.187 -0.776 1.990 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.067 0.362 2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.728 -0.667 4.326 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.675 1.085 4.338 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.672 0.490 2.490 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.080 -0.506 5.840 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.800 -0.538 6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.856 0.497 3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.359 0.025 4.673 1.00 0.00 H new ATOM 437 N SER A 30 -7.737 3.228 -1.008 1.00 0.00 N ATOM 438 CA SER A 30 -8.679 3.798 -1.970 1.00 0.00 C ATOM 439 C SER A 30 -8.221 3.632 -3.421 1.00 0.00 C ATOM 440 O SER A 30 -9.012 3.216 -4.270 1.00 0.00 O ATOM 441 CB SER A 30 -8.911 5.280 -1.668 1.00 0.00 C ATOM 442 OG SER A 30 -9.479 5.458 -0.380 1.00 0.00 O ATOM 0 H SER A 30 -7.267 3.916 -0.420 1.00 0.00 H new ATOM 0 HA SER A 30 -9.612 3.244 -1.861 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.965 5.819 -1.729 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.571 5.709 -2.422 1.00 0.00 H new ATOM 0 HG SER A 30 -8.965 4.944 0.278 1.00 0.00 H new ATOM 448 N TRP A 31 -6.952 3.911 -3.715 1.00 0.00 N ATOM 449 CA TRP A 31 -6.490 3.837 -5.104 1.00 0.00 C ATOM 450 C TRP A 31 -6.156 2.411 -5.527 1.00 0.00 C ATOM 451 O TRP A 31 -5.882 2.159 -6.702 1.00 0.00 O ATOM 452 CB TRP A 31 -5.302 4.771 -5.379 1.00 0.00 C ATOM 453 CG TRP A 31 -4.247 4.753 -4.325 1.00 0.00 C ATOM 454 CD1 TRP A 31 -3.696 3.658 -3.739 1.00 0.00 C ATOM 455 CD2 TRP A 31 -3.599 5.889 -3.747 1.00 0.00 C ATOM 456 NE1 TRP A 31 -2.762 4.040 -2.815 1.00 0.00 N ATOM 457 CE2 TRP A 31 -2.681 5.403 -2.802 1.00 0.00 C ATOM 458 CE3 TRP A 31 -3.709 7.270 -3.931 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -1.880 6.244 -2.043 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -2.909 8.104 -3.177 1.00 0.00 C ATOM 461 CH2 TRP A 31 -2.007 7.588 -2.245 1.00 0.00 C ATOM 0 H TRP A 31 -6.242 4.183 -3.035 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.328 4.179 -5.711 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.851 4.494 -6.332 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.674 5.790 -5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.957 2.636 -3.969 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.215 3.409 -2.230 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.406 7.676 -4.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.182 5.850 -1.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.982 9.173 -3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.395 8.268 -1.670 1.00 0.00 H new ATOM 472 N ASN A 32 -6.193 1.474 -4.586 1.00 0.00 N ATOM 473 CA ASN A 32 -6.011 0.066 -4.925 1.00 0.00 C ATOM 474 C ASN A 32 -7.363 -0.599 -5.122 1.00 0.00 C ATOM 475 O ASN A 32 -7.469 -1.634 -5.781 1.00 0.00 O ATOM 476 CB ASN A 32 -5.216 -0.682 -3.850 1.00 0.00 C ATOM 477 CG ASN A 32 -3.726 -0.491 -3.994 1.00 0.00 C ATOM 478 OD1 ASN A 32 -3.073 -1.191 -4.762 1.00 0.00 O ATOM 479 ND2 ASN A 32 -3.172 0.439 -3.238 1.00 0.00 N ATOM 0 H ASN A 32 -6.345 1.659 -3.595 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.440 0.021 -5.852 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.530 -0.337 -2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.449 -1.745 -3.904 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.165 0.597 -3.279 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.751 1.000 -2.613 1.00 0.00 H new ATOM 561 N ILE A 39 -3.653 -8.112 2.296 1.00 0.00 N ATOM 562 CA ILE A 39 -2.340 -7.699 1.837 1.00 0.00 C ATOM 563 C ILE A 39 -1.319 -8.781 2.177 1.00 0.00 C ATOM 564 O ILE A 39 -1.192 -9.183 3.334 1.00 0.00 O ATOM 565 CB ILE A 39 -1.925 -6.333 2.450 1.00 0.00 C ATOM 566 CG1 ILE A 39 -2.597 -5.180 1.697 1.00 0.00 C ATOM 567 CG2 ILE A 39 -0.419 -6.146 2.454 1.00 0.00 C ATOM 568 CD1 ILE A 39 -2.025 -3.819 2.038 1.00 0.00 C ATOM 0 HA ILE A 39 -2.376 -7.566 0.756 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.262 -6.329 3.487 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.496 -5.349 0.625 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.664 -5.183 1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.174 -5.178 2.891 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.044 -6.938 3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.044 -6.188 1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.548 -3.051 1.468 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.150 -3.628 3.104 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.964 -3.797 1.788 1.00 0.00 H new ATOM 580 N PHE A 40 -0.617 -9.271 1.162 1.00 0.00 N ATOM 581 CA PHE A 40 0.339 -10.356 1.345 1.00 0.00 C ATOM 582 C PHE A 40 1.628 -10.074 0.580 1.00 0.00 C ATOM 583 O PHE A 40 1.637 -9.273 -0.356 1.00 0.00 O ATOM 584 CB PHE A 40 -0.277 -11.686 0.887 1.00 0.00 C ATOM 585 CG PHE A 40 -0.718 -11.698 -0.553 1.00 0.00 C ATOM 586 CD1 PHE A 40 0.158 -12.077 -1.559 1.00 0.00 C ATOM 587 CD2 PHE A 40 -2.010 -11.332 -0.900 1.00 0.00 C ATOM 588 CE1 PHE A 40 -0.244 -12.089 -2.879 1.00 0.00 C ATOM 589 CE2 PHE A 40 -2.416 -11.343 -2.219 1.00 0.00 C ATOM 590 CZ PHE A 40 -1.532 -11.720 -3.209 1.00 0.00 C ATOM 0 H PHE A 40 -0.692 -8.933 0.202 1.00 0.00 H new ATOM 0 HA PHE A 40 0.582 -10.428 2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.451 -12.482 1.039 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.135 -11.913 1.520 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.167 -12.366 -1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -2.706 -11.035 -0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 40 0.448 -12.387 -3.653 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -3.425 -11.057 -2.476 1.00 0.00 H new ATOM 0 HZ PHE A 40 -1.848 -11.726 -4.242 1.00 0.00 H new ATOM 600 N VAL A 41 2.706 -10.740 0.975 1.00 0.00 N ATOM 601 CA VAL A 41 4.018 -10.517 0.375 1.00 0.00 C ATOM 602 C VAL A 41 4.013 -10.883 -1.109 1.00 0.00 C ATOM 603 O VAL A 41 3.567 -11.966 -1.490 1.00 0.00 O ATOM 604 CB VAL A 41 5.113 -11.331 1.098 1.00 0.00 C ATOM 605 CG1 VAL A 41 6.486 -11.046 0.503 1.00 0.00 C ATOM 606 CG2 VAL A 41 5.106 -11.027 2.588 1.00 0.00 C ATOM 0 H VAL A 41 2.698 -11.444 1.713 1.00 0.00 H new ATOM 0 HA VAL A 41 4.241 -9.455 0.481 1.00 0.00 H new ATOM 0 HB VAL A 41 4.896 -12.390 0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.239 -11.632 1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.488 -11.317 -0.553 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.714 -9.985 0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.884 -11.609 3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.294 -9.965 2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.135 -11.289 3.008 1.00 0.00 H new ATOM 616 N GLY A 42 4.501 -9.971 -1.945 1.00 0.00 N ATOM 617 CA GLY A 42 4.503 -10.207 -3.373 1.00 0.00 C ATOM 618 C GLY A 42 3.411 -9.423 -4.069 1.00 0.00 C ATOM 619 O GLY A 42 3.475 -9.187 -5.277 1.00 0.00 O ATOM 0 H GLY A 42 4.894 -9.075 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.472 -9.928 -3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.368 -11.271 -3.567 1.00 0.00 H new ATOM 623 N GLN A 43 2.408 -9.019 -3.298 1.00 0.00 N ATOM 624 CA GLN A 43 1.314 -8.217 -3.818 1.00 0.00 C ATOM 625 C GLN A 43 1.797 -6.805 -4.109 1.00 0.00 C ATOM 626 O GLN A 43 2.400 -6.157 -3.253 1.00 0.00 O ATOM 627 CB GLN A 43 0.151 -8.185 -2.820 1.00 0.00 C ATOM 628 CG GLN A 43 -0.978 -7.244 -3.215 1.00 0.00 C ATOM 629 CD GLN A 43 -2.187 -7.372 -2.311 1.00 0.00 C ATOM 630 OE1 GLN A 43 -3.083 -8.173 -2.563 1.00 0.00 O ATOM 631 NE2 GLN A 43 -2.228 -6.579 -1.253 1.00 0.00 N ATOM 0 H GLN A 43 2.333 -9.237 -2.304 1.00 0.00 H new ATOM 0 HA GLN A 43 0.960 -8.668 -4.745 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -0.250 -9.193 -2.713 1.00 0.00 H new ATOM 0 HB3 GLN A 43 0.532 -7.888 -1.843 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.616 -6.216 -3.188 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -1.275 -7.450 -4.243 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.465 -5.926 -1.075 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.023 -6.621 -0.615 1.00 0.00 H new ATOM 640 N LYS A 44 1.544 -6.340 -5.316 1.00 0.00 N ATOM 641 CA LYS A 44 1.944 -5.004 -5.708 1.00 0.00 C ATOM 642 C LYS A 44 0.782 -4.051 -5.483 1.00 0.00 C ATOM 643 O LYS A 44 -0.210 -4.094 -6.208 1.00 0.00 O ATOM 644 CB LYS A 44 2.368 -4.993 -7.176 1.00 0.00 C ATOM 645 CG LYS A 44 3.097 -3.725 -7.596 1.00 0.00 C ATOM 646 CD LYS A 44 3.418 -3.732 -9.083 1.00 0.00 C ATOM 647 CE LYS A 44 4.201 -4.972 -9.489 1.00 0.00 C ATOM 648 NZ LYS A 44 4.557 -4.950 -10.930 1.00 0.00 N ATOM 0 H LYS A 44 1.062 -6.869 -6.043 1.00 0.00 H new ATOM 0 HA LYS A 44 2.793 -4.684 -5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.013 -5.851 -7.364 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.483 -5.116 -7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.483 -2.856 -7.360 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.020 -3.628 -7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.491 -3.685 -9.655 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.993 -2.841 -9.334 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.110 -5.041 -8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.610 -5.862 -9.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.090 -5.811 -11.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.689 -4.910 -11.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.142 -4.114 -11.130 1.00 0.00 H new ATOM 662 N LEU A 45 0.894 -3.211 -4.470 1.00 0.00 N ATOM 663 CA LEU A 45 -0.186 -2.305 -4.130 1.00 0.00 C ATOM 664 C LEU A 45 0.265 -0.856 -4.331 1.00 0.00 C ATOM 665 O LEU A 45 1.422 -0.511 -4.069 1.00 0.00 O ATOM 666 CB LEU A 45 -0.731 -2.597 -2.693 1.00 0.00 C ATOM 667 CG LEU A 45 0.063 -2.107 -1.464 1.00 0.00 C ATOM 668 CD1 LEU A 45 1.518 -2.503 -1.539 1.00 0.00 C ATOM 669 CD2 LEU A 45 -0.092 -0.607 -1.255 1.00 0.00 C ATOM 0 H LEU A 45 1.717 -3.138 -3.872 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.027 -2.470 -4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.730 -2.166 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.843 -3.677 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.364 -2.605 -0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.040 -2.138 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.598 -3.589 -1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.968 -2.068 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.482 -0.300 -0.380 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.275 -0.077 -2.134 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.144 -0.368 -1.101 1.00 0.00 H new ATOM 681 N ILE A 46 -0.636 -0.030 -4.851 1.00 0.00 N ATOM 682 CA ILE A 46 -0.340 1.374 -5.115 1.00 0.00 C ATOM 683 C ILE A 46 -0.103 2.129 -3.817 1.00 0.00 C ATOM 684 O ILE A 46 -0.848 1.971 -2.847 1.00 0.00 O ATOM 685 CB ILE A 46 -1.488 2.088 -5.874 1.00 0.00 C ATOM 686 CG1 ILE A 46 -1.812 1.381 -7.192 1.00 0.00 C ATOM 687 CG2 ILE A 46 -1.136 3.552 -6.131 1.00 0.00 C ATOM 688 CD1 ILE A 46 -0.651 1.320 -8.166 1.00 0.00 C ATOM 0 H ILE A 46 -1.584 -0.311 -5.100 1.00 0.00 H new ATOM 0 HA ILE A 46 0.556 1.380 -5.736 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.376 2.046 -5.243 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.143 0.366 -6.975 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.647 1.893 -7.671 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.955 4.035 -6.665 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.973 4.059 -5.180 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.228 3.608 -6.732 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.964 0.804 -9.073 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.332 2.332 -8.416 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.179 0.781 -7.710 1.00 0.00 H new ATOM 700 N VAL A 47 0.927 2.946 -3.805 1.00 0.00 N ATOM 701 CA VAL A 47 1.189 3.823 -2.694 1.00 0.00 C ATOM 702 C VAL A 47 1.831 5.121 -3.191 1.00 0.00 C ATOM 703 O VAL A 47 2.803 5.122 -3.937 1.00 0.00 O ATOM 704 CB VAL A 47 2.076 3.154 -1.620 1.00 0.00 C ATOM 705 CG1 VAL A 47 3.470 2.843 -2.146 1.00 0.00 C ATOM 706 CG2 VAL A 47 2.139 4.026 -0.379 1.00 0.00 C ATOM 0 H VAL A 47 1.603 3.018 -4.565 1.00 0.00 H new ATOM 0 HA VAL A 47 0.234 4.052 -2.221 1.00 0.00 H new ATOM 0 HB VAL A 47 1.621 2.200 -1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.060 2.374 -1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.395 2.165 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.955 3.767 -2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.766 3.546 0.372 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.561 4.997 -0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.134 4.162 0.021 1.00 0.00 H new ATOM 716 N LYS A 48 1.217 6.218 -2.850 1.00 0.00 N ATOM 717 CA LYS A 48 1.803 7.527 -3.085 1.00 0.00 C ATOM 718 C LYS A 48 1.615 8.400 -1.855 1.00 0.00 C ATOM 719 O LYS A 48 0.501 8.574 -1.372 1.00 0.00 O ATOM 720 CB LYS A 48 1.200 8.167 -4.339 1.00 0.00 C ATOM 721 CG LYS A 48 1.684 9.585 -4.609 1.00 0.00 C ATOM 722 CD LYS A 48 3.188 9.630 -4.826 1.00 0.00 C ATOM 723 CE LYS A 48 3.665 11.044 -5.114 1.00 0.00 C ATOM 724 NZ LYS A 48 5.139 11.109 -5.307 1.00 0.00 N ATOM 0 H LYS A 48 0.300 6.241 -2.403 1.00 0.00 H new ATOM 0 HA LYS A 48 2.873 7.421 -3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.437 7.544 -5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.114 8.178 -4.242 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.177 9.982 -5.488 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.417 10.227 -3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.696 9.246 -3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.457 8.977 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.166 11.420 -6.007 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.378 11.698 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.421 12.091 -5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.617 10.775 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.411 10.506 -6.110 1.00 0.00 H new