USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 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 7 THR OG1 : rot 180:sc= 0.0455 USER MOD Set 1.2: A 9 LYS NZ :NH3+ 175:sc= 1.02 (180deg=0.992) USER MOD Single : A 3 ASN : amide:sc= -0.075 K(o=-0.075,f=0.62) 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 110:sc= -1.59! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 15 ASN : amide:sc= -0.252 K(o=-0.25,f=-4.5!) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0.501 (180deg=0.5) USER MOD Single : A 20 GLN : amide:sc= -2.16! C(o=-2.2!,f=-7.1!) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.178 USER MOD Single : A 24 SER OG : rot 180:sc= 0.184 USER MOD Single : A 27 ASN : amide:sc= -5.97! C(o=-6!,f=-17!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 1.09 K(o=1.1,f=-8!) USER MOD Single : A 43 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.27) USER MOD Single : A 44 LYS NZ :NH3+ 168:sc=-0.00519 (180deg=-0.155) USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.053) USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 2.072 8.343 -9.550 1.00 0.00 N ATOM 23 CA ASN A 3 1.679 7.297 -8.620 1.00 0.00 C ATOM 24 C ASN A 3 2.849 6.345 -8.417 1.00 0.00 C ATOM 25 O ASN A 3 3.607 6.082 -9.350 1.00 0.00 O ATOM 26 CB ASN A 3 0.449 6.520 -9.124 1.00 0.00 C ATOM 27 CG ASN A 3 0.702 5.724 -10.400 1.00 0.00 C ATOM 28 OD1 ASN A 3 1.480 6.128 -11.266 1.00 0.00 O ATOM 29 ND2 ASN A 3 0.038 4.585 -10.524 1.00 0.00 N ATOM 0 HA ASN A 3 1.406 7.763 -7.673 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.117 5.838 -8.342 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.365 7.223 -9.301 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.162 4.010 -11.357 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.598 4.282 -9.786 1.00 0.00 H new ATOM 36 N THR A 4 3.023 5.856 -7.204 1.00 0.00 N ATOM 37 CA THR A 4 4.077 4.919 -6.924 1.00 0.00 C ATOM 38 C THR A 4 3.451 3.581 -6.554 1.00 0.00 C ATOM 39 O THR A 4 2.311 3.532 -6.104 1.00 0.00 O ATOM 40 CB THR A 4 4.968 5.474 -5.790 1.00 0.00 C ATOM 41 OG1 THR A 4 5.649 6.651 -6.255 1.00 0.00 O ATOM 42 CG2 THR A 4 5.983 4.451 -5.288 1.00 0.00 C ATOM 0 H THR A 4 2.443 6.097 -6.400 1.00 0.00 H new ATOM 0 HA THR A 4 4.711 4.771 -7.798 1.00 0.00 H new ATOM 0 HB THR A 4 4.319 5.717 -4.949 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.214 7.007 -5.538 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.582 4.893 -4.492 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.458 3.576 -4.904 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.634 4.152 -6.109 1.00 0.00 H new ATOM 50 N TYR A 5 4.138 2.493 -6.817 1.00 0.00 N ATOM 51 CA TYR A 5 3.661 1.201 -6.380 1.00 0.00 C ATOM 52 C TYR A 5 4.779 0.428 -5.704 1.00 0.00 C ATOM 53 O TYR A 5 5.960 0.650 -5.982 1.00 0.00 O ATOM 54 CB TYR A 5 3.055 0.405 -7.543 1.00 0.00 C ATOM 55 CG TYR A 5 3.662 0.718 -8.892 1.00 0.00 C ATOM 56 CD1 TYR A 5 4.801 0.065 -9.342 1.00 0.00 C ATOM 57 CD2 TYR A 5 3.089 1.679 -9.713 1.00 0.00 C ATOM 58 CE1 TYR A 5 5.352 0.365 -10.573 1.00 0.00 C ATOM 59 CE2 TYR A 5 3.630 1.982 -10.944 1.00 0.00 C ATOM 60 CZ TYR A 5 4.763 1.324 -11.371 1.00 0.00 C ATOM 61 OH TYR A 5 5.313 1.635 -12.595 1.00 0.00 O ATOM 0 H TYR A 5 5.021 2.476 -7.327 1.00 0.00 H new ATOM 0 HA TYR A 5 2.866 1.360 -5.652 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.175 -0.659 -7.341 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.984 0.603 -7.585 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.263 -0.688 -8.721 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.203 2.199 -9.381 1.00 0.00 H new ATOM 0 HE1 TYR A 5 6.240 -0.149 -10.909 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.168 2.731 -11.570 1.00 0.00 H new ATOM 0 HH TYR A 5 4.774 2.329 -13.029 1.00 0.00 H new ATOM 71 N TYR A 6 4.396 -0.473 -4.822 1.00 0.00 N ATOM 72 CA TYR A 6 5.339 -1.192 -3.983 1.00 0.00 C ATOM 73 C TYR A 6 4.840 -2.613 -3.734 1.00 0.00 C ATOM 74 O TYR A 6 3.635 -2.843 -3.628 1.00 0.00 O ATOM 75 CB TYR A 6 5.519 -0.393 -2.675 1.00 0.00 C ATOM 76 CG TYR A 6 5.836 -1.195 -1.429 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.137 -1.566 -1.110 1.00 0.00 C ATOM 78 CD2 TYR A 6 4.820 -1.550 -0.551 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.412 -2.268 0.051 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.083 -2.253 0.605 1.00 0.00 C ATOM 81 CZ TYR A 6 6.379 -2.610 0.903 1.00 0.00 C ATOM 82 OH TYR A 6 6.645 -3.305 2.060 1.00 0.00 O ATOM 0 H TYR A 6 3.421 -0.729 -4.665 1.00 0.00 H new ATOM 0 HA TYR A 6 6.309 -1.284 -4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.318 0.332 -2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.605 0.173 -2.493 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.945 -1.303 -1.777 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.802 -1.269 -0.779 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.428 -2.547 0.290 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.278 -2.522 1.273 1.00 0.00 H new ATOM 0 HH TYR A 6 6.505 -2.719 2.833 1.00 0.00 H new ATOM 92 N THR A 7 5.755 -3.574 -3.704 1.00 0.00 N ATOM 93 CA THR A 7 5.401 -4.941 -3.361 1.00 0.00 C ATOM 94 C THR A 7 5.436 -5.130 -1.863 1.00 0.00 C ATOM 95 O THR A 7 6.474 -4.933 -1.230 1.00 0.00 O ATOM 96 CB THR A 7 6.329 -5.967 -4.027 1.00 0.00 C ATOM 97 OG1 THR A 7 7.631 -5.400 -4.225 1.00 0.00 O ATOM 98 CG2 THR A 7 5.743 -6.446 -5.340 1.00 0.00 C ATOM 0 H THR A 7 6.743 -3.431 -3.912 1.00 0.00 H new ATOM 0 HA THR A 7 4.391 -5.112 -3.734 1.00 0.00 H new ATOM 0 HB THR A 7 6.425 -6.830 -3.368 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.215 -6.063 -4.649 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.416 -7.172 -5.795 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.775 -6.913 -5.158 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.616 -5.598 -6.013 1.00 0.00 H new ATOM 106 N VAL A 8 4.305 -5.524 -1.311 1.00 0.00 N ATOM 107 CA VAL A 8 4.146 -5.649 0.126 1.00 0.00 C ATOM 108 C VAL A 8 5.185 -6.598 0.726 1.00 0.00 C ATOM 109 O VAL A 8 5.355 -7.732 0.273 1.00 0.00 O ATOM 110 CB VAL A 8 2.726 -6.123 0.490 1.00 0.00 C ATOM 111 CG1 VAL A 8 2.605 -6.323 1.992 1.00 0.00 C ATOM 112 CG2 VAL A 8 1.686 -5.123 -0.007 1.00 0.00 C ATOM 0 H VAL A 8 3.470 -5.767 -1.845 1.00 0.00 H new ATOM 0 HA VAL A 8 4.302 -4.658 0.552 1.00 0.00 H new ATOM 0 HB VAL A 8 2.541 -7.079 -0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.596 -6.658 2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.325 -7.074 2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.807 -5.381 2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.689 -5.473 0.258 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.865 -4.152 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.761 -5.028 -1.090 1.00 0.00 H new ATOM 122 N LYS A 9 5.903 -6.082 1.711 1.00 0.00 N ATOM 123 CA LYS A 9 6.901 -6.833 2.462 1.00 0.00 C ATOM 124 C LYS A 9 6.264 -7.452 3.697 1.00 0.00 C ATOM 125 O LYS A 9 5.043 -7.438 3.835 1.00 0.00 O ATOM 126 CB LYS A 9 8.076 -5.937 2.868 1.00 0.00 C ATOM 127 CG LYS A 9 9.359 -6.170 2.072 1.00 0.00 C ATOM 128 CD LYS A 9 9.195 -5.879 0.587 1.00 0.00 C ATOM 129 CE LYS A 9 8.678 -7.089 -0.178 1.00 0.00 C ATOM 130 NZ LYS A 9 8.538 -6.805 -1.630 1.00 0.00 N ATOM 0 H LYS A 9 5.808 -5.114 2.017 1.00 0.00 H new ATOM 0 HA LYS A 9 7.286 -7.625 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.777 -4.895 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.287 -6.094 3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.151 -5.539 2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.678 -7.204 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.506 -5.045 0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.153 -5.569 0.170 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.360 -7.928 -0.036 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.713 -7.391 0.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.265 -7.676 -2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.806 -6.080 -1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.445 -6.460 -2.005 1.00 0.00 H new ATOM 144 N SER A 10 7.096 -8.061 4.542 1.00 0.00 N ATOM 145 CA SER A 10 6.657 -8.674 5.801 1.00 0.00 C ATOM 146 C SER A 10 5.662 -7.806 6.596 1.00 0.00 C ATOM 147 O SER A 10 4.976 -8.304 7.491 1.00 0.00 O ATOM 148 CB SER A 10 7.878 -8.983 6.662 1.00 0.00 C ATOM 149 OG SER A 10 8.739 -9.899 6.005 1.00 0.00 O ATOM 0 H SER A 10 8.099 -8.145 4.374 1.00 0.00 H new ATOM 0 HA SER A 10 6.124 -9.588 5.540 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.418 -8.061 6.879 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.559 -9.398 7.618 1.00 0.00 H new ATOM 0 HG SER A 10 9.516 -10.082 6.573 1.00 0.00 H new ATOM 155 N GLY A 11 5.592 -6.516 6.282 1.00 0.00 N ATOM 156 CA GLY A 11 4.522 -5.675 6.795 1.00 0.00 C ATOM 157 C GLY A 11 3.213 -5.950 6.069 1.00 0.00 C ATOM 158 O GLY A 11 2.545 -5.041 5.599 1.00 0.00 O ATOM 0 H GLY A 11 6.260 -6.035 5.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.394 -5.855 7.862 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.793 -4.626 6.679 1.00 0.00 H new ATOM 162 N ASP A 12 2.847 -7.225 6.036 1.00 0.00 N ATOM 163 CA ASP A 12 1.747 -7.766 5.224 1.00 0.00 C ATOM 164 C ASP A 12 0.380 -7.138 5.479 1.00 0.00 C ATOM 165 O ASP A 12 -0.591 -7.513 4.835 1.00 0.00 O ATOM 166 CB ASP A 12 1.632 -9.266 5.440 1.00 0.00 C ATOM 167 CG ASP A 12 1.374 -9.611 6.895 1.00 0.00 C ATOM 168 OD1 ASP A 12 2.348 -9.646 7.683 1.00 0.00 O ATOM 169 OD2 ASP A 12 0.203 -9.843 7.260 1.00 0.00 O ATOM 0 H ASP A 12 3.319 -7.940 6.589 1.00 0.00 H new ATOM 0 HA ASP A 12 2.014 -7.519 4.196 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.823 -9.660 4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.550 -9.752 5.109 1.00 0.00 H new ATOM 174 N THR A 13 0.264 -6.236 6.423 1.00 0.00 N ATOM 175 CA THR A 13 -1.043 -5.725 6.775 1.00 0.00 C ATOM 176 C THR A 13 -1.114 -4.248 6.425 1.00 0.00 C ATOM 177 O THR A 13 -0.100 -3.550 6.475 1.00 0.00 O ATOM 178 CB THR A 13 -1.352 -5.947 8.271 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.000 -7.287 8.649 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.830 -5.719 8.568 1.00 0.00 C ATOM 0 H THR A 13 1.042 -5.845 6.954 1.00 0.00 H new ATOM 0 HA THR A 13 -1.796 -6.270 6.206 1.00 0.00 H new ATOM 0 HB THR A 13 -0.764 -5.230 8.844 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.197 -7.421 9.600 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.017 -5.883 9.629 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.100 -4.696 8.305 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.430 -6.415 7.982 1.00 0.00 H new ATOM 188 N LEU A 14 -2.311 -3.783 6.082 1.00 0.00 N ATOM 189 CA LEU A 14 -2.508 -2.437 5.554 1.00 0.00 C ATOM 190 C LEU A 14 -1.908 -1.399 6.494 1.00 0.00 C ATOM 191 O LEU A 14 -1.162 -0.523 6.066 1.00 0.00 O ATOM 192 CB LEU A 14 -4.014 -2.188 5.382 1.00 0.00 C ATOM 193 CG LEU A 14 -4.442 -1.101 4.383 1.00 0.00 C ATOM 194 CD1 LEU A 14 -3.901 0.267 4.759 1.00 0.00 C ATOM 195 CD2 LEU A 14 -4.011 -1.477 2.978 1.00 0.00 C ATOM 0 H LEU A 14 -3.170 -4.327 6.162 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.006 -2.349 4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.478 -3.126 5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.426 -1.930 6.357 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.530 -1.037 4.417 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.229 1.003 4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.273 0.547 5.744 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.812 0.235 4.778 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.321 -0.698 2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.927 -1.582 2.946 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.475 -2.422 2.696 1.00 0.00 H new ATOM 207 N ASN A 15 -2.201 -1.531 7.779 1.00 0.00 N ATOM 208 CA ASN A 15 -1.729 -0.572 8.768 1.00 0.00 C ATOM 209 C ASN A 15 -0.216 -0.674 8.953 1.00 0.00 C ATOM 210 O ASN A 15 0.444 0.316 9.263 1.00 0.00 O ATOM 211 CB ASN A 15 -2.448 -0.770 10.111 1.00 0.00 C ATOM 212 CG ASN A 15 -2.150 -2.107 10.770 1.00 0.00 C ATOM 213 OD1 ASN A 15 -1.895 -3.106 10.098 1.00 0.00 O ATOM 214 ND2 ASN A 15 -2.191 -2.133 12.091 1.00 0.00 N ATOM 0 H ASN A 15 -2.763 -2.292 8.162 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.961 0.427 8.398 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.159 0.032 10.790 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.523 -0.683 9.954 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.007 -3.004 12.590 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.406 -1.283 12.611 1.00 0.00 H new ATOM 221 N LYS A 16 0.335 -1.867 8.737 1.00 0.00 N ATOM 222 CA LYS A 16 1.763 -2.080 8.924 1.00 0.00 C ATOM 223 C LYS A 16 2.557 -1.379 7.825 1.00 0.00 C ATOM 224 O LYS A 16 3.484 -0.616 8.109 1.00 0.00 O ATOM 225 CB LYS A 16 2.081 -3.581 8.928 1.00 0.00 C ATOM 226 CG LYS A 16 1.416 -4.348 10.068 1.00 0.00 C ATOM 227 CD LYS A 16 1.538 -5.860 9.896 1.00 0.00 C ATOM 228 CE LYS A 16 2.973 -6.346 10.002 1.00 0.00 C ATOM 229 NZ LYS A 16 3.069 -7.827 9.864 1.00 0.00 N ATOM 0 H LYS A 16 -0.183 -2.692 8.435 1.00 0.00 H new ATOM 0 HA LYS A 16 2.051 -1.656 9.886 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.764 -4.013 7.979 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.161 -3.714 8.994 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.870 -4.054 11.014 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.362 -4.074 10.121 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.933 -6.358 10.653 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.132 -6.145 8.925 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.576 -5.869 9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.389 -6.043 10.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.062 -8.121 9.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.501 -8.282 10.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.711 -8.113 8.930 1.00 0.00 H new ATOM 243 N ILE A 17 2.153 -1.586 6.577 1.00 0.00 N ATOM 244 CA ILE A 17 2.857 -0.980 5.457 1.00 0.00 C ATOM 245 C ILE A 17 2.564 0.510 5.349 1.00 0.00 C ATOM 246 O ILE A 17 3.473 1.308 5.112 1.00 0.00 O ATOM 247 CB ILE A 17 2.558 -1.665 4.107 1.00 0.00 C ATOM 248 CG1 ILE A 17 1.086 -2.058 3.967 1.00 0.00 C ATOM 249 CG2 ILE A 17 3.451 -2.874 3.916 1.00 0.00 C ATOM 250 CD1 ILE A 17 0.734 -2.522 2.569 1.00 0.00 C ATOM 0 H ILE A 17 1.352 -2.162 6.318 1.00 0.00 H new ATOM 0 HA ILE A 17 3.916 -1.124 5.671 1.00 0.00 H new ATOM 0 HB ILE A 17 2.771 -0.937 3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.858 -2.853 4.677 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.460 -1.205 4.231 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.226 -3.345 2.959 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.495 -2.561 3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.275 -3.587 4.721 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.322 -2.788 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.934 -1.720 1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.337 -3.393 2.312 1.00 0.00 H new ATOM 262 N ALA A 18 1.305 0.884 5.547 1.00 0.00 N ATOM 263 CA ALA A 18 0.896 2.283 5.453 1.00 0.00 C ATOM 264 C ALA A 18 1.689 3.151 6.413 1.00 0.00 C ATOM 265 O ALA A 18 2.243 4.179 6.026 1.00 0.00 O ATOM 266 CB ALA A 18 -0.580 2.422 5.757 1.00 0.00 C ATOM 0 H ALA A 18 0.549 0.239 5.774 1.00 0.00 H new ATOM 0 HA ALA A 18 1.092 2.617 4.434 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.870 3.470 5.683 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.156 1.835 5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.779 2.061 6.766 1.00 0.00 H new ATOM 272 N ALA A 19 1.759 2.719 7.662 1.00 0.00 N ATOM 273 CA ALA A 19 2.477 3.460 8.682 1.00 0.00 C ATOM 274 C ALA A 19 3.981 3.331 8.484 1.00 0.00 C ATOM 275 O ALA A 19 4.751 4.178 8.943 1.00 0.00 O ATOM 276 CB ALA A 19 2.069 2.979 10.063 1.00 0.00 C ATOM 0 H ALA A 19 1.326 1.857 7.993 1.00 0.00 H new ATOM 0 HA ALA A 19 2.218 4.515 8.593 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.614 3.542 10.820 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.998 3.130 10.199 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.301 1.919 10.162 1.00 0.00 H new ATOM 282 N GLN A 20 4.398 2.274 7.793 1.00 0.00 N ATOM 283 CA GLN A 20 5.820 2.028 7.582 1.00 0.00 C ATOM 284 C GLN A 20 6.441 3.083 6.663 1.00 0.00 C ATOM 285 O GLN A 20 7.494 3.638 6.979 1.00 0.00 O ATOM 286 CB GLN A 20 6.049 0.626 7.007 1.00 0.00 C ATOM 287 CG GLN A 20 7.487 0.146 7.129 1.00 0.00 C ATOM 288 CD GLN A 20 7.930 -0.029 8.574 1.00 0.00 C ATOM 289 OE1 GLN A 20 7.449 0.656 9.474 1.00 0.00 O ATOM 290 NE2 GLN A 20 8.856 -0.942 8.807 1.00 0.00 N ATOM 0 H GLN A 20 3.778 1.581 7.374 1.00 0.00 H new ATOM 0 HA GLN A 20 6.311 2.095 8.553 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.395 -0.079 7.519 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.761 0.622 5.956 1.00 0.00 H new ATOM 0 HG2 GLN A 20 7.594 -0.803 6.604 1.00 0.00 H new ATOM 0 HG3 GLN A 20 8.147 0.860 6.636 1.00 0.00 H new ATOM 0 HE21 GLN A 20 9.234 -1.493 8.037 1.00 0.00 H new ATOM 0 HE22 GLN A 20 9.193 -1.096 9.757 1.00 0.00 H new ATOM 299 N TYR A 21 5.792 3.379 5.539 1.00 0.00 N ATOM 300 CA TYR A 21 6.311 4.399 4.626 1.00 0.00 C ATOM 301 C TYR A 21 5.576 5.728 4.785 1.00 0.00 C ATOM 302 O TYR A 21 5.844 6.690 4.059 1.00 0.00 O ATOM 303 CB TYR A 21 6.294 3.931 3.163 1.00 0.00 C ATOM 304 CG TYR A 21 5.079 3.127 2.744 1.00 0.00 C ATOM 305 CD1 TYR A 21 3.790 3.617 2.908 1.00 0.00 C ATOM 306 CD2 TYR A 21 5.237 1.879 2.157 1.00 0.00 C ATOM 307 CE1 TYR A 21 2.693 2.877 2.508 1.00 0.00 C ATOM 308 CE2 TYR A 21 4.145 1.136 1.755 1.00 0.00 C ATOM 309 CZ TYR A 21 2.875 1.640 1.929 1.00 0.00 C ATOM 310 OH TYR A 21 1.783 0.901 1.533 1.00 0.00 O ATOM 0 H TYR A 21 4.922 2.938 5.241 1.00 0.00 H new ATOM 0 HA TYR A 21 7.353 4.560 4.902 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.366 4.808 2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.185 3.329 2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.643 4.589 3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.231 1.483 2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.696 3.267 2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.286 0.164 1.306 1.00 0.00 H new ATOM 0 HH TYR A 21 2.085 0.054 1.143 1.00 0.00 H new ATOM 320 N GLY A 22 4.651 5.771 5.735 1.00 0.00 N ATOM 321 CA GLY A 22 4.053 7.032 6.138 1.00 0.00 C ATOM 322 C GLY A 22 2.986 7.553 5.192 1.00 0.00 C ATOM 323 O GLY A 22 3.020 8.718 4.801 1.00 0.00 O ATOM 0 H GLY A 22 4.302 4.954 6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.615 6.912 7.129 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.840 7.781 6.226 1.00 0.00 H new ATOM 327 N VAL A 23 2.041 6.708 4.814 1.00 0.00 N ATOM 328 CA VAL A 23 0.877 7.173 4.074 1.00 0.00 C ATOM 329 C VAL A 23 -0.382 6.791 4.846 1.00 0.00 C ATOM 330 O VAL A 23 -0.331 5.944 5.743 1.00 0.00 O ATOM 331 CB VAL A 23 0.815 6.609 2.627 1.00 0.00 C ATOM 332 CG1 VAL A 23 0.263 5.193 2.603 1.00 0.00 C ATOM 333 CG2 VAL A 23 0.006 7.524 1.721 1.00 0.00 C ATOM 0 H VAL A 23 2.055 5.706 5.004 1.00 0.00 H new ATOM 0 HA VAL A 23 0.953 8.256 3.977 1.00 0.00 H new ATOM 0 HB VAL A 23 1.835 6.570 2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.234 4.831 1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.903 4.543 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.745 5.188 3.018 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.022 7.107 0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.010 7.612 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.469 8.510 1.692 1.00 0.00 H new ATOM 343 N SER A 24 -1.492 7.420 4.519 1.00 0.00 N ATOM 344 CA SER A 24 -2.735 7.162 5.213 1.00 0.00 C ATOM 345 C SER A 24 -3.336 5.823 4.792 1.00 0.00 C ATOM 346 O SER A 24 -3.206 5.380 3.640 1.00 0.00 O ATOM 347 CB SER A 24 -3.731 8.298 4.956 1.00 0.00 C ATOM 348 OG SER A 24 -4.980 8.050 5.578 1.00 0.00 O ATOM 0 H SER A 24 -1.558 8.115 3.775 1.00 0.00 H new ATOM 0 HA SER A 24 -2.522 7.113 6.281 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.318 9.235 5.329 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.876 8.419 3.883 1.00 0.00 H new ATOM 0 HG SER A 24 -5.590 8.795 5.395 1.00 0.00 H new ATOM 354 N VAL A 25 -3.988 5.182 5.738 1.00 0.00 N ATOM 355 CA VAL A 25 -4.747 3.984 5.462 1.00 0.00 C ATOM 356 C VAL A 25 -5.821 4.299 4.422 1.00 0.00 C ATOM 357 O VAL A 25 -6.097 3.499 3.528 1.00 0.00 O ATOM 358 CB VAL A 25 -5.401 3.453 6.757 1.00 0.00 C ATOM 359 CG1 VAL A 25 -6.244 2.224 6.484 1.00 0.00 C ATOM 360 CG2 VAL A 25 -4.341 3.144 7.803 1.00 0.00 C ATOM 0 H VAL A 25 -4.006 5.476 6.715 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.079 3.215 5.074 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.057 4.234 7.142 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.690 1.875 7.415 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.033 2.474 5.775 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.616 1.438 6.065 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.821 2.771 8.708 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.658 2.388 7.416 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.784 4.051 8.035 1.00 0.00 H new ATOM 370 N ALA A 26 -6.365 5.508 4.516 1.00 0.00 N ATOM 371 CA ALA A 26 -7.467 5.929 3.666 1.00 0.00 C ATOM 372 C ALA A 26 -7.044 6.088 2.209 1.00 0.00 C ATOM 373 O ALA A 26 -7.724 5.595 1.311 1.00 0.00 O ATOM 374 CB ALA A 26 -8.050 7.232 4.187 1.00 0.00 C ATOM 0 H ALA A 26 -6.055 6.218 5.180 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.225 5.147 3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.875 7.543 3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.415 7.087 5.204 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.279 8.002 4.185 1.00 0.00 H new ATOM 380 N ASN A 27 -5.916 6.755 1.961 1.00 0.00 N ATOM 381 CA ASN A 27 -5.523 7.047 0.584 1.00 0.00 C ATOM 382 C ASN A 27 -4.988 5.824 -0.139 1.00 0.00 C ATOM 383 O ASN A 27 -5.376 5.584 -1.287 1.00 0.00 O ATOM 384 CB ASN A 27 -4.547 8.233 0.466 1.00 0.00 C ATOM 385 CG ASN A 27 -3.459 8.260 1.503 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.962 7.232 1.923 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.087 9.460 1.925 1.00 0.00 N ATOM 0 H ASN A 27 -5.273 7.095 2.676 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.443 7.349 0.084 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.087 8.210 -0.522 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.115 9.161 0.532 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.356 9.548 2.631 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.532 10.295 1.544 1.00 0.00 H new ATOM 394 N LEU A 28 -4.139 5.017 0.500 1.00 0.00 N ATOM 395 CA LEU A 28 -3.597 3.870 -0.218 1.00 0.00 C ATOM 396 C LEU A 28 -4.706 2.853 -0.483 1.00 0.00 C ATOM 397 O LEU A 28 -4.696 2.170 -1.504 1.00 0.00 O ATOM 398 CB LEU A 28 -2.356 3.258 0.469 1.00 0.00 C ATOM 399 CG LEU A 28 -2.558 2.116 1.470 1.00 0.00 C ATOM 400 CD1 LEU A 28 -2.776 0.781 0.757 1.00 0.00 C ATOM 401 CD2 LEU A 28 -1.343 2.025 2.373 1.00 0.00 C ATOM 0 H LEU A 28 -3.826 5.128 1.464 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.225 4.217 -1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.689 2.897 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.834 4.063 0.987 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.449 2.328 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.916 -0.008 1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.661 0.847 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.906 0.551 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.481 1.214 3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.456 1.831 1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.218 2.965 2.911 1.00 0.00 H new ATOM 413 N ARG A 29 -5.680 2.766 0.421 1.00 0.00 N ATOM 414 CA ARG A 29 -6.859 1.942 0.172 1.00 0.00 C ATOM 415 C ARG A 29 -7.696 2.519 -0.970 1.00 0.00 C ATOM 416 O ARG A 29 -8.260 1.775 -1.771 1.00 0.00 O ATOM 417 CB ARG A 29 -7.726 1.832 1.426 1.00 0.00 C ATOM 418 CG ARG A 29 -7.214 0.846 2.462 1.00 0.00 C ATOM 419 CD ARG A 29 -8.071 0.891 3.718 1.00 0.00 C ATOM 420 NE ARG A 29 -7.742 -0.177 4.661 1.00 0.00 N ATOM 421 CZ ARG A 29 -8.304 -0.301 5.866 1.00 0.00 C ATOM 422 NH1 ARG A 29 -9.242 0.554 6.260 1.00 0.00 N ATOM 423 NH2 ARG A 29 -7.930 -1.279 6.678 1.00 0.00 N ATOM 0 H ARG A 29 -5.677 3.249 1.320 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.508 0.948 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.802 2.817 1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.734 1.539 1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.221 -0.162 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.179 1.080 2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.941 1.856 4.208 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.122 0.814 3.439 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.044 -0.866 4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.536 1.309 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.668 0.455 7.181 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.211 -1.940 6.383 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.361 -1.371 7.598 1.00 0.00 H new ATOM 437 N SER A 30 -7.747 3.845 -1.050 1.00 0.00 N ATOM 438 CA SER A 30 -8.631 4.535 -1.983 1.00 0.00 C ATOM 439 C SER A 30 -8.274 4.256 -3.444 1.00 0.00 C ATOM 440 O SER A 30 -9.156 3.964 -4.255 1.00 0.00 O ATOM 441 CB SER A 30 -8.587 6.044 -1.716 1.00 0.00 C ATOM 442 OG SER A 30 -9.486 6.746 -2.557 1.00 0.00 O ATOM 0 H SER A 30 -7.181 4.468 -0.474 1.00 0.00 H new ATOM 0 HA SER A 30 -9.639 4.153 -1.819 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.836 6.238 -0.673 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.574 6.414 -1.875 1.00 0.00 H new ATOM 0 HG SER A 30 -9.436 7.705 -2.362 1.00 0.00 H new ATOM 448 N TRP A 31 -6.991 4.316 -3.786 1.00 0.00 N ATOM 449 CA TRP A 31 -6.588 4.121 -5.180 1.00 0.00 C ATOM 450 C TRP A 31 -6.324 2.657 -5.514 1.00 0.00 C ATOM 451 O TRP A 31 -6.010 2.329 -6.655 1.00 0.00 O ATOM 452 CB TRP A 31 -5.375 4.985 -5.556 1.00 0.00 C ATOM 453 CG TRP A 31 -4.294 5.011 -4.520 1.00 0.00 C ATOM 454 CD1 TRP A 31 -3.693 3.941 -3.941 1.00 0.00 C ATOM 455 CD2 TRP A 31 -3.675 6.174 -3.957 1.00 0.00 C ATOM 456 NE1 TRP A 31 -2.754 4.360 -3.036 1.00 0.00 N ATOM 457 CE2 TRP A 31 -2.722 5.726 -3.028 1.00 0.00 C ATOM 458 CE3 TRP A 31 -3.840 7.549 -4.138 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -1.933 6.600 -2.288 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -3.053 8.416 -3.404 1.00 0.00 C ATOM 461 CH2 TRP A 31 -2.117 7.939 -2.488 1.00 0.00 C ATOM 0 H TRP A 31 -6.225 4.494 -3.136 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.436 4.447 -5.782 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.956 4.616 -6.492 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.713 6.005 -5.738 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.922 2.909 -4.162 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.172 3.751 -2.461 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.569 7.928 -4.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.202 6.234 -1.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -3.165 9.481 -3.542 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.524 8.644 -1.924 1.00 0.00 H new ATOM 472 N ASN A 32 -6.442 1.773 -4.531 1.00 0.00 N ATOM 473 CA ASN A 32 -6.285 0.348 -4.799 1.00 0.00 C ATOM 474 C ASN A 32 -7.619 -0.373 -4.745 1.00 0.00 C ATOM 475 O ASN A 32 -7.781 -1.427 -5.362 1.00 0.00 O ATOM 476 CB ASN A 32 -5.328 -0.313 -3.801 1.00 0.00 C ATOM 477 CG ASN A 32 -3.874 -0.049 -4.111 1.00 0.00 C ATOM 478 OD1 ASN A 32 -3.273 -0.731 -4.939 1.00 0.00 O ATOM 479 ND2 ASN A 32 -3.290 0.907 -3.418 1.00 0.00 N ATOM 0 H ASN A 32 -6.642 2.010 -3.559 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.867 0.267 -5.802 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.551 0.050 -2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.503 -1.389 -3.797 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.300 1.106 -3.558 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.828 1.448 -2.741 1.00 0.00 H new ATOM 561 N ILE A 39 -3.930 -8.668 2.086 1.00 0.00 N ATOM 562 CA ILE A 39 -2.615 -8.228 1.656 1.00 0.00 C ATOM 563 C ILE A 39 -1.558 -9.232 2.114 1.00 0.00 C ATOM 564 O ILE A 39 -1.604 -9.733 3.236 1.00 0.00 O ATOM 565 CB ILE A 39 -2.276 -6.807 2.178 1.00 0.00 C ATOM 566 CG1 ILE A 39 -3.081 -5.749 1.409 1.00 0.00 C ATOM 567 CG2 ILE A 39 -0.787 -6.530 2.064 1.00 0.00 C ATOM 568 CD1 ILE A 39 -2.685 -4.317 1.736 1.00 0.00 C ATOM 0 HA ILE A 39 -2.620 -8.176 0.567 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.551 -6.755 3.232 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.954 -5.916 0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.140 -5.882 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.574 -5.528 2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.235 -7.261 2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.482 -6.602 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.297 -3.628 1.154 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.839 -4.130 2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.634 -4.165 1.490 1.00 0.00 H new ATOM 580 N PHE A 40 -0.631 -9.543 1.223 1.00 0.00 N ATOM 581 CA PHE A 40 0.396 -10.535 1.493 1.00 0.00 C ATOM 582 C PHE A 40 1.722 -10.094 0.880 1.00 0.00 C ATOM 583 O PHE A 40 1.762 -9.124 0.123 1.00 0.00 O ATOM 584 CB PHE A 40 -0.029 -11.894 0.924 1.00 0.00 C ATOM 585 CG PHE A 40 -0.463 -11.839 -0.516 1.00 0.00 C ATOM 586 CD1 PHE A 40 0.462 -11.953 -1.541 1.00 0.00 C ATOM 587 CD2 PHE A 40 -1.799 -11.667 -0.844 1.00 0.00 C ATOM 588 CE1 PHE A 40 0.064 -11.899 -2.862 1.00 0.00 C ATOM 589 CE2 PHE A 40 -2.203 -11.613 -2.164 1.00 0.00 C ATOM 590 CZ PHE A 40 -1.270 -11.729 -3.173 1.00 0.00 C ATOM 0 H PHE A 40 -0.569 -9.118 0.298 1.00 0.00 H new ATOM 0 HA PHE A 40 0.525 -10.631 2.571 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.802 -12.593 1.017 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.847 -12.290 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.507 -12.086 -1.304 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -2.533 -11.574 -0.058 1.00 0.00 H new ATOM 0 HE1 PHE A 40 0.796 -11.990 -3.651 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -3.247 -11.480 -2.405 1.00 0.00 H new ATOM 0 HZ PHE A 40 -1.583 -11.687 -4.206 1.00 0.00 H new ATOM 600 N VAL A 41 2.795 -10.802 1.195 1.00 0.00 N ATOM 601 CA VAL A 41 4.101 -10.484 0.634 1.00 0.00 C ATOM 602 C VAL A 41 4.090 -10.703 -0.878 1.00 0.00 C ATOM 603 O VAL A 41 3.670 -11.758 -1.356 1.00 0.00 O ATOM 604 CB VAL A 41 5.218 -11.336 1.272 1.00 0.00 C ATOM 605 CG1 VAL A 41 6.574 -10.987 0.676 1.00 0.00 C ATOM 606 CG2 VAL A 41 5.235 -11.149 2.783 1.00 0.00 C ATOM 0 H VAL A 41 2.789 -11.598 1.833 1.00 0.00 H new ATOM 0 HA VAL A 41 4.307 -9.436 0.853 1.00 0.00 H new ATOM 0 HB VAL A 41 5.011 -12.384 1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.345 -11.601 1.142 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.559 -11.176 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.790 -9.934 0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.029 -11.757 3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.413 -10.100 3.018 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.275 -11.456 3.198 1.00 0.00 H new ATOM 616 N GLY A 42 4.527 -9.699 -1.626 1.00 0.00 N ATOM 617 CA GLY A 42 4.510 -9.790 -3.074 1.00 0.00 C ATOM 618 C GLY A 42 3.320 -9.070 -3.674 1.00 0.00 C ATOM 619 O GLY A 42 3.240 -8.887 -4.891 1.00 0.00 O ATOM 0 H GLY A 42 4.894 -8.822 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.430 -9.365 -3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.487 -10.838 -3.371 1.00 0.00 H new ATOM 623 N GLN A 43 2.392 -8.669 -2.809 1.00 0.00 N ATOM 624 CA GLN A 43 1.216 -7.914 -3.219 1.00 0.00 C ATOM 625 C GLN A 43 1.627 -6.586 -3.840 1.00 0.00 C ATOM 626 O GLN A 43 2.401 -5.834 -3.251 1.00 0.00 O ATOM 627 CB GLN A 43 0.311 -7.658 -2.008 1.00 0.00 C ATOM 628 CG GLN A 43 -0.910 -6.805 -2.306 1.00 0.00 C ATOM 629 CD GLN A 43 -1.952 -7.544 -3.118 1.00 0.00 C ATOM 630 OE1 GLN A 43 -1.922 -7.529 -4.346 1.00 0.00 O ATOM 631 NE2 GLN A 43 -2.883 -8.186 -2.434 1.00 0.00 N ATOM 0 H GLN A 43 2.436 -8.859 -1.808 1.00 0.00 H new ATOM 0 HA GLN A 43 0.671 -8.497 -3.961 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -0.019 -8.616 -1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 43 0.897 -7.172 -1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -1.354 -6.473 -1.368 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.601 -5.910 -2.847 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.868 -8.171 -1.414 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.616 -8.697 -2.926 1.00 0.00 H new ATOM 640 N LYS A 44 1.122 -6.307 -5.026 1.00 0.00 N ATOM 641 CA LYS A 44 1.394 -5.043 -5.683 1.00 0.00 C ATOM 642 C LYS A 44 0.298 -4.045 -5.341 1.00 0.00 C ATOM 643 O LYS A 44 -0.833 -4.167 -5.819 1.00 0.00 O ATOM 644 CB LYS A 44 1.465 -5.232 -7.199 1.00 0.00 C ATOM 645 CG LYS A 44 1.852 -3.970 -7.955 1.00 0.00 C ATOM 646 CD LYS A 44 3.326 -3.635 -7.776 1.00 0.00 C ATOM 647 CE LYS A 44 4.213 -4.743 -8.327 1.00 0.00 C ATOM 648 NZ LYS A 44 4.018 -4.943 -9.791 1.00 0.00 N ATOM 0 H LYS A 44 0.521 -6.939 -5.555 1.00 0.00 H new ATOM 0 HA LYS A 44 2.355 -4.665 -5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.187 -6.016 -7.425 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.496 -5.578 -7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.635 -4.100 -9.015 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.244 -3.136 -7.605 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.553 -2.698 -8.284 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.542 -3.485 -6.718 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.258 -4.502 -8.131 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.997 -5.674 -7.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.773 -5.554 -10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.095 -5.392 -9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.049 -4.023 -10.274 1.00 0.00 H new ATOM 662 N LEU A 45 0.614 -3.073 -4.506 1.00 0.00 N ATOM 663 CA LEU A 45 -0.368 -2.074 -4.132 1.00 0.00 C ATOM 664 C LEU A 45 0.161 -0.673 -4.442 1.00 0.00 C ATOM 665 O LEU A 45 1.356 -0.399 -4.298 1.00 0.00 O ATOM 666 CB LEU A 45 -0.812 -2.263 -2.648 1.00 0.00 C ATOM 667 CG LEU A 45 0.067 -1.693 -1.510 1.00 0.00 C ATOM 668 CD1 LEU A 45 1.521 -2.070 -1.671 1.00 0.00 C ATOM 669 CD2 LEU A 45 -0.094 -0.189 -1.373 1.00 0.00 C ATOM 0 H LEU A 45 1.532 -2.954 -4.078 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.270 -2.203 -4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.804 -1.823 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.918 -3.334 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.287 -2.150 -0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.099 -1.648 -0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.618 -3.156 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.896 -1.679 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.540 0.172 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.198 0.295 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.135 0.047 -1.152 1.00 0.00 H new ATOM 681 N ILE A 46 -0.725 0.188 -4.931 1.00 0.00 N ATOM 682 CA ILE A 46 -0.368 1.563 -5.236 1.00 0.00 C ATOM 683 C ILE A 46 -0.125 2.336 -3.957 1.00 0.00 C ATOM 684 O ILE A 46 -0.929 2.288 -3.026 1.00 0.00 O ATOM 685 CB ILE A 46 -1.472 2.297 -6.037 1.00 0.00 C ATOM 686 CG1 ILE A 46 -1.765 1.594 -7.363 1.00 0.00 C ATOM 687 CG2 ILE A 46 -1.075 3.749 -6.283 1.00 0.00 C ATOM 688 CD1 ILE A 46 -0.564 1.480 -8.277 1.00 0.00 C ATOM 0 H ILE A 46 -1.699 -0.046 -5.124 1.00 0.00 H new ATOM 0 HA ILE A 46 0.535 1.520 -5.844 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.384 2.276 -5.440 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.147 0.595 -7.156 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.555 2.136 -7.883 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.861 4.251 -6.847 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.935 4.255 -5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.145 3.781 -6.850 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.853 0.970 -9.196 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.193 2.477 -8.516 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.220 0.911 -7.778 1.00 0.00 H new ATOM 700 N VAL A 47 0.975 3.041 -3.915 1.00 0.00 N ATOM 701 CA VAL A 47 1.260 3.922 -2.818 1.00 0.00 C ATOM 702 C VAL A 47 1.818 5.235 -3.356 1.00 0.00 C ATOM 703 O VAL A 47 2.748 5.277 -4.153 1.00 0.00 O ATOM 704 CB VAL A 47 2.212 3.281 -1.780 1.00 0.00 C ATOM 705 CG1 VAL A 47 3.562 2.941 -2.394 1.00 0.00 C ATOM 706 CG2 VAL A 47 2.367 4.188 -0.569 1.00 0.00 C ATOM 0 H VAL A 47 1.694 3.020 -4.638 1.00 0.00 H new ATOM 0 HA VAL A 47 0.329 4.120 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 47 1.766 2.343 -1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.204 2.493 -1.636 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.422 2.236 -3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.029 3.850 -2.773 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.040 3.722 0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.779 5.147 -0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.393 4.346 -0.106 1.00 0.00 H new ATOM 716 N LYS A 48 1.161 6.295 -2.998 1.00 0.00 N ATOM 717 CA LYS A 48 1.604 7.632 -3.343 1.00 0.00 C ATOM 718 C LYS A 48 1.482 8.541 -2.131 1.00 0.00 C ATOM 719 O LYS A 48 0.505 8.472 -1.391 1.00 0.00 O ATOM 720 CB LYS A 48 0.801 8.138 -4.544 1.00 0.00 C ATOM 721 CG LYS A 48 0.868 9.642 -4.778 1.00 0.00 C ATOM 722 CD LYS A 48 0.030 10.035 -5.987 1.00 0.00 C ATOM 723 CE LYS A 48 -0.078 11.543 -6.152 1.00 0.00 C ATOM 724 NZ LYS A 48 1.249 12.203 -6.247 1.00 0.00 N ATOM 0 H LYS A 48 0.297 6.269 -2.456 1.00 0.00 H new ATOM 0 HA LYS A 48 2.655 7.624 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.158 7.630 -5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.242 7.853 -4.410 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.510 10.169 -3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.903 9.946 -4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.470 9.604 -6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.969 9.611 -5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.656 11.766 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.627 11.959 -5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.121 13.209 -6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.746 12.116 -5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.811 11.747 -6.994 1.00 0.00 H new