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 13 THR OG1 : rot -31:sc= 0.937 USER MOD Set 1.2: A 16 LYS NZ :NH3+ 135:sc= 0.367 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.175 X(o=-0.18,f=-0.11) 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= -0.236 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0527 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0006 USER MOD Single : A 15 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.19) USER MOD Single : A 20 GLN : amide:sc= -0.61 K(o=-0.61,f=-1.7) USER MOD Single : A 21 TYR OH : rot 162:sc= 0.0363 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -3.19! C(o=-3.2!,f=-12!) USER MOD Single : A 30 SER OG : rot 98:sc= 1.29 USER MOD Single : A 32 ASN : amide:sc= 1.17 K(o=1.2,f=-8.5!) USER MOD Single : A 43 GLN : amide:sc= -4.38! K(o=-4.4!,f=-1.1) 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 2.732 8.308 -9.304 1.00 0.00 N ATOM 23 CA ASN A 3 2.078 7.067 -8.924 1.00 0.00 C ATOM 24 C ASN A 3 3.120 5.993 -8.655 1.00 0.00 C ATOM 25 O ASN A 3 3.858 5.589 -9.552 1.00 0.00 O ATOM 26 CB ASN A 3 1.070 6.611 -10.003 1.00 0.00 C ATOM 27 CG ASN A 3 1.695 6.365 -11.369 1.00 0.00 C ATOM 28 OD1 ASN A 3 1.866 7.291 -12.164 1.00 0.00 O ATOM 29 ND2 ASN A 3 1.992 5.109 -11.676 1.00 0.00 N ATOM 0 HA ASN A 3 1.513 7.240 -8.008 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.583 5.695 -9.667 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.292 7.368 -10.102 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.375 4.885 -12.595 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.838 4.367 -10.993 1.00 0.00 H new ATOM 36 N THR A 4 3.215 5.557 -7.408 1.00 0.00 N ATOM 37 CA THR A 4 4.144 4.518 -7.058 1.00 0.00 C ATOM 38 C THR A 4 3.356 3.283 -6.656 1.00 0.00 C ATOM 39 O THR A 4 2.191 3.378 -6.274 1.00 0.00 O ATOM 40 CB THR A 4 5.060 4.990 -5.902 1.00 0.00 C ATOM 41 OG1 THR A 4 5.801 6.147 -6.309 1.00 0.00 O ATOM 42 CG2 THR A 4 6.030 3.903 -5.450 1.00 0.00 C ATOM 0 H THR A 4 2.658 5.911 -6.631 1.00 0.00 H new ATOM 0 HA THR A 4 4.781 4.280 -7.910 1.00 0.00 H new ATOM 0 HB THR A 4 4.414 5.231 -5.058 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.377 6.442 -5.573 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.650 4.283 -4.638 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.468 3.036 -5.102 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.666 3.612 -6.286 1.00 0.00 H new ATOM 50 N TYR A 5 3.946 2.131 -6.805 1.00 0.00 N ATOM 51 CA TYR A 5 3.370 0.944 -6.238 1.00 0.00 C ATOM 52 C TYR A 5 4.437 0.199 -5.471 1.00 0.00 C ATOM 53 O TYR A 5 5.613 0.208 -5.845 1.00 0.00 O ATOM 54 CB TYR A 5 2.714 0.057 -7.301 1.00 0.00 C ATOM 55 CG TYR A 5 3.393 0.083 -8.650 1.00 0.00 C ATOM 56 CD1 TYR A 5 4.532 -0.670 -8.897 1.00 0.00 C ATOM 57 CD2 TYR A 5 2.880 0.860 -9.677 1.00 0.00 C ATOM 58 CE1 TYR A 5 5.144 -0.643 -10.135 1.00 0.00 C ATOM 59 CE2 TYR A 5 3.484 0.893 -10.915 1.00 0.00 C ATOM 60 CZ TYR A 5 4.617 0.140 -11.142 1.00 0.00 C ATOM 61 OH TYR A 5 5.229 0.173 -12.375 1.00 0.00 O ATOM 0 H TYR A 5 4.820 1.988 -7.311 1.00 0.00 H new ATOM 0 HA TYR A 5 2.571 1.233 -5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.697 -0.970 -6.938 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.677 0.368 -7.425 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.945 -1.285 -8.111 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.992 1.450 -9.504 1.00 0.00 H new ATOM 0 HE1 TYR A 5 6.031 -1.232 -10.314 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.072 1.505 -11.704 1.00 0.00 H new ATOM 0 HH TYR A 5 4.732 0.771 -12.971 1.00 0.00 H new ATOM 71 N TYR A 6 4.027 -0.425 -4.399 1.00 0.00 N ATOM 72 CA TYR A 6 4.948 -1.058 -3.490 1.00 0.00 C ATOM 73 C TYR A 6 4.696 -2.551 -3.459 1.00 0.00 C ATOM 74 O TYR A 6 3.553 -2.995 -3.409 1.00 0.00 O ATOM 75 CB TYR A 6 4.775 -0.432 -2.098 1.00 0.00 C ATOM 76 CG TYR A 6 5.488 -1.135 -0.963 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.870 -1.095 -0.837 1.00 0.00 C ATOM 78 CD2 TYR A 6 4.761 -1.816 0.005 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.505 -1.719 0.221 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.384 -2.435 1.065 1.00 0.00 C ATOM 81 CZ TYR A 6 6.757 -2.385 1.170 1.00 0.00 C ATOM 82 OH TYR A 6 7.382 -2.993 2.232 1.00 0.00 O ATOM 0 H TYR A 6 3.047 -0.509 -4.130 1.00 0.00 H new ATOM 0 HA TYR A 6 5.975 -0.903 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 6 5.126 0.599 -2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.710 -0.397 -1.866 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.457 -0.569 -1.575 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.685 -1.861 -0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.581 -1.685 0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.801 -2.956 1.809 1.00 0.00 H new ATOM 0 HH TYR A 6 6.711 -3.416 2.808 1.00 0.00 H new ATOM 92 N THR A 7 5.754 -3.325 -3.565 1.00 0.00 N ATOM 93 CA THR A 7 5.653 -4.739 -3.304 1.00 0.00 C ATOM 94 C THR A 7 5.664 -4.979 -1.817 1.00 0.00 C ATOM 95 O THR A 7 6.635 -4.656 -1.133 1.00 0.00 O ATOM 96 CB THR A 7 6.772 -5.540 -3.974 1.00 0.00 C ATOM 97 OG1 THR A 7 7.938 -4.721 -4.141 1.00 0.00 O ATOM 98 CG2 THR A 7 6.298 -6.100 -5.300 1.00 0.00 C ATOM 0 H THR A 7 6.685 -3.001 -3.828 1.00 0.00 H new ATOM 0 HA THR A 7 4.713 -5.086 -3.732 1.00 0.00 H new ATOM 0 HB THR A 7 7.040 -6.380 -3.333 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.647 -5.245 -4.569 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.105 -6.667 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.443 -6.755 -5.133 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.005 -5.281 -5.957 1.00 0.00 H new ATOM 106 N VAL A 8 4.565 -5.507 -1.318 1.00 0.00 N ATOM 107 CA VAL A 8 4.416 -5.734 0.104 1.00 0.00 C ATOM 108 C VAL A 8 5.525 -6.643 0.615 1.00 0.00 C ATOM 109 O VAL A 8 5.757 -7.723 0.082 1.00 0.00 O ATOM 110 CB VAL A 8 3.044 -6.338 0.444 1.00 0.00 C ATOM 111 CG1 VAL A 8 2.922 -6.536 1.946 1.00 0.00 C ATOM 112 CG2 VAL A 8 1.915 -5.451 -0.085 1.00 0.00 C ATOM 0 H VAL A 8 3.760 -5.787 -1.878 1.00 0.00 H new ATOM 0 HA VAL A 8 4.487 -4.765 0.599 1.00 0.00 H new ATOM 0 HB VAL A 8 2.958 -7.310 -0.042 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.947 -6.964 2.179 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.706 -7.211 2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.025 -5.575 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.953 -5.898 0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.986 -4.462 0.369 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.001 -5.360 -1.168 1.00 0.00 H new ATOM 122 N LYS A 9 6.228 -6.171 1.620 1.00 0.00 N ATOM 123 CA LYS A 9 7.340 -6.896 2.205 1.00 0.00 C ATOM 124 C LYS A 9 6.922 -7.511 3.529 1.00 0.00 C ATOM 125 O LYS A 9 5.740 -7.493 3.859 1.00 0.00 O ATOM 126 CB LYS A 9 8.554 -5.984 2.347 1.00 0.00 C ATOM 127 CG LYS A 9 9.090 -5.528 0.999 1.00 0.00 C ATOM 128 CD LYS A 9 9.478 -6.716 0.127 1.00 0.00 C ATOM 129 CE LYS A 9 9.145 -6.475 -1.338 1.00 0.00 C ATOM 130 NZ LYS A 9 9.716 -7.526 -2.225 1.00 0.00 N ATOM 0 H LYS A 9 6.045 -5.269 2.059 1.00 0.00 H new ATOM 0 HA LYS A 9 7.630 -7.712 1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.284 -5.112 2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.340 -6.510 2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.335 -4.930 0.488 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.958 -4.885 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.546 -6.909 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.958 -7.608 0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.063 -6.446 -1.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.527 -5.500 -1.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.464 -7.321 -3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.751 -7.538 -2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.332 -8.454 -1.955 1.00 0.00 H new ATOM 144 N SER A 10 7.884 -8.109 4.237 1.00 0.00 N ATOM 145 CA SER A 10 7.633 -8.869 5.471 1.00 0.00 C ATOM 146 C SER A 10 6.623 -8.196 6.418 1.00 0.00 C ATOM 147 O SER A 10 5.959 -8.877 7.203 1.00 0.00 O ATOM 148 CB SER A 10 8.959 -9.103 6.197 1.00 0.00 C ATOM 149 OG SER A 10 9.894 -9.752 5.343 1.00 0.00 O ATOM 0 H SER A 10 8.868 -8.081 3.970 1.00 0.00 H new ATOM 0 HA SER A 10 7.182 -9.816 5.174 1.00 0.00 H new ATOM 0 HB2 SER A 10 9.368 -8.150 6.534 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.790 -9.710 7.087 1.00 0.00 H new ATOM 0 HG SER A 10 10.736 -9.891 5.825 1.00 0.00 H new ATOM 155 N GLY A 11 6.512 -6.877 6.349 1.00 0.00 N ATOM 156 CA GLY A 11 5.422 -6.187 7.021 1.00 0.00 C ATOM 157 C GLY A 11 4.126 -6.345 6.242 1.00 0.00 C ATOM 158 O GLY A 11 3.579 -5.379 5.722 1.00 0.00 O ATOM 0 H GLY A 11 7.155 -6.270 5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.298 -6.586 8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.663 -5.129 7.125 1.00 0.00 H new ATOM 162 N ASP A 12 3.639 -7.578 6.195 1.00 0.00 N ATOM 163 CA ASP A 12 2.545 -7.995 5.306 1.00 0.00 C ATOM 164 C ASP A 12 1.212 -7.305 5.572 1.00 0.00 C ATOM 165 O ASP A 12 0.241 -7.570 4.874 1.00 0.00 O ATOM 166 CB ASP A 12 2.315 -9.500 5.384 1.00 0.00 C ATOM 167 CG ASP A 12 1.884 -9.949 6.770 1.00 0.00 C ATOM 168 OD1 ASP A 12 0.689 -9.812 7.111 1.00 0.00 O ATOM 169 OD2 ASP A 12 2.744 -10.440 7.532 1.00 0.00 O ATOM 0 H ASP A 12 3.994 -8.334 6.780 1.00 0.00 H new ATOM 0 HA ASP A 12 2.881 -7.695 4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.553 -9.786 4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.232 -10.020 5.105 1.00 0.00 H new ATOM 174 N THR A 13 1.120 -6.466 6.578 1.00 0.00 N ATOM 175 CA THR A 13 -0.187 -6.014 6.998 1.00 0.00 C ATOM 176 C THR A 13 -0.336 -4.532 6.727 1.00 0.00 C ATOM 177 O THR A 13 0.612 -3.763 6.888 1.00 0.00 O ATOM 178 CB THR A 13 -0.419 -6.309 8.490 1.00 0.00 C ATOM 179 OG1 THR A 13 0.181 -7.568 8.829 1.00 0.00 O ATOM 180 CG2 THR A 13 -1.906 -6.365 8.801 1.00 0.00 C ATOM 0 H THR A 13 1.908 -6.092 7.107 1.00 0.00 H new ATOM 0 HA THR A 13 -0.938 -6.558 6.425 1.00 0.00 H new ATOM 0 HB THR A 13 0.034 -5.509 9.076 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.148 -8.166 8.053 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.048 -6.575 9.861 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.365 -5.407 8.556 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.372 -7.153 8.210 1.00 0.00 H new ATOM 188 N LEU A 14 -1.544 -4.143 6.337 1.00 0.00 N ATOM 189 CA LEU A 14 -1.807 -2.807 5.826 1.00 0.00 C ATOM 190 C LEU A 14 -1.378 -1.731 6.811 1.00 0.00 C ATOM 191 O LEU A 14 -0.713 -0.772 6.430 1.00 0.00 O ATOM 192 CB LEU A 14 -3.291 -2.667 5.483 1.00 0.00 C ATOM 193 CG LEU A 14 -3.692 -1.360 4.799 1.00 0.00 C ATOM 194 CD1 LEU A 14 -2.731 -1.037 3.671 1.00 0.00 C ATOM 195 CD2 LEU A 14 -5.109 -1.465 4.258 1.00 0.00 C ATOM 0 H LEU A 14 -2.367 -4.745 6.367 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.215 -2.668 4.922 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.575 -3.497 4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.869 -2.767 6.402 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.651 -0.557 5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.030 -0.104 3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.722 -0.933 4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.749 -1.842 2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.384 -0.528 3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.163 -2.278 3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.798 -1.664 5.079 1.00 0.00 H new ATOM 207 N ASN A 15 -1.730 -1.906 8.075 1.00 0.00 N ATOM 208 CA ASN A 15 -1.385 -0.922 9.095 1.00 0.00 C ATOM 209 C ASN A 15 0.131 -0.766 9.230 1.00 0.00 C ATOM 210 O ASN A 15 0.627 0.339 9.454 1.00 0.00 O ATOM 211 CB ASN A 15 -2.001 -1.295 10.452 1.00 0.00 C ATOM 212 CG ASN A 15 -1.424 -2.568 11.047 1.00 0.00 C ATOM 213 OD1 ASN A 15 -0.414 -2.542 11.751 1.00 0.00 O ATOM 214 ND2 ASN A 15 -2.062 -3.692 10.771 1.00 0.00 N ATOM 0 H ASN A 15 -2.250 -2.713 8.420 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.799 0.034 8.776 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.846 -0.473 11.151 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.078 -1.414 10.333 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.721 -4.577 11.145 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.896 -3.674 10.184 1.00 0.00 H new ATOM 221 N LYS A 16 0.869 -1.866 9.075 1.00 0.00 N ATOM 222 CA LYS A 16 2.313 -1.827 9.267 1.00 0.00 C ATOM 223 C LYS A 16 2.990 -1.081 8.127 1.00 0.00 C ATOM 224 O LYS A 16 3.814 -0.196 8.354 1.00 0.00 O ATOM 225 CB LYS A 16 2.897 -3.240 9.357 1.00 0.00 C ATOM 226 CG LYS A 16 2.384 -4.063 10.526 1.00 0.00 C ATOM 227 CD LYS A 16 3.251 -5.295 10.737 1.00 0.00 C ATOM 228 CE LYS A 16 2.703 -6.208 11.826 1.00 0.00 C ATOM 229 NZ LYS A 16 1.507 -6.967 11.374 1.00 0.00 N ATOM 0 H LYS A 16 0.495 -2.780 8.821 1.00 0.00 H new ATOM 0 HA LYS A 16 2.501 -1.304 10.205 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.675 -3.770 8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.982 -3.167 9.430 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.380 -3.456 11.431 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.353 -4.365 10.340 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.322 -5.851 9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.262 -4.984 11.001 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.479 -6.908 12.136 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.444 -5.612 12.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.596 -7.961 11.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.653 -6.555 11.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.435 -6.916 10.338 1.00 0.00 H new ATOM 243 N ILE A 17 2.610 -1.418 6.901 1.00 0.00 N ATOM 244 CA ILE A 17 3.225 -0.815 5.731 1.00 0.00 C ATOM 245 C ILE A 17 2.759 0.619 5.524 1.00 0.00 C ATOM 246 O ILE A 17 3.546 1.478 5.133 1.00 0.00 O ATOM 247 CB ILE A 17 2.996 -1.640 4.447 1.00 0.00 C ATOM 248 CG1 ILE A 17 1.584 -2.224 4.381 1.00 0.00 C ATOM 249 CG2 ILE A 17 4.042 -2.735 4.334 1.00 0.00 C ATOM 250 CD1 ILE A 17 1.286 -2.905 3.062 1.00 0.00 C ATOM 0 H ILE A 17 1.882 -2.102 6.694 1.00 0.00 H new ATOM 0 HA ILE A 17 4.297 -0.806 5.930 1.00 0.00 H new ATOM 0 HB ILE A 17 3.098 -0.964 3.598 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.456 -2.942 5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.859 -1.426 4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.870 -3.310 3.424 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.035 -2.287 4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.973 -3.395 5.199 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.270 -3.299 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.384 -2.184 2.250 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.990 -3.723 2.908 1.00 0.00 H new ATOM 262 N ALA A 18 1.490 0.876 5.802 1.00 0.00 N ATOM 263 CA ALA A 18 0.936 2.221 5.695 1.00 0.00 C ATOM 264 C ALA A 18 1.711 3.196 6.567 1.00 0.00 C ATOM 265 O ALA A 18 2.139 4.257 6.110 1.00 0.00 O ATOM 266 CB ALA A 18 -0.521 2.221 6.113 1.00 0.00 C ATOM 0 H ALA A 18 0.820 0.169 6.105 1.00 0.00 H new ATOM 0 HA ALA A 18 1.017 2.538 4.655 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.924 3.230 6.029 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.085 1.550 5.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.603 1.882 7.146 1.00 0.00 H new ATOM 272 N ALA A 19 1.914 2.814 7.819 1.00 0.00 N ATOM 273 CA ALA A 19 2.651 3.645 8.755 1.00 0.00 C ATOM 274 C ALA A 19 4.138 3.640 8.425 1.00 0.00 C ATOM 275 O ALA A 19 4.873 4.551 8.806 1.00 0.00 O ATOM 276 CB ALA A 19 2.409 3.175 10.180 1.00 0.00 C ATOM 0 H ALA A 19 1.578 1.933 8.209 1.00 0.00 H new ATOM 0 HA ALA A 19 2.292 4.670 8.666 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.967 3.806 10.871 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.345 3.239 10.409 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.741 2.142 10.284 1.00 0.00 H new ATOM 282 N GLN A 20 4.571 2.608 7.710 1.00 0.00 N ATOM 283 CA GLN A 20 5.977 2.454 7.350 1.00 0.00 C ATOM 284 C GLN A 20 6.431 3.576 6.411 1.00 0.00 C ATOM 285 O GLN A 20 7.474 4.188 6.637 1.00 0.00 O ATOM 286 CB GLN A 20 6.213 1.074 6.715 1.00 0.00 C ATOM 287 CG GLN A 20 7.673 0.640 6.670 1.00 0.00 C ATOM 288 CD GLN A 20 8.472 1.310 5.571 1.00 0.00 C ATOM 289 OE1 GLN A 20 7.941 1.649 4.514 1.00 0.00 O ATOM 290 NE2 GLN A 20 9.758 1.505 5.817 1.00 0.00 N ATOM 0 H GLN A 20 3.966 1.862 7.366 1.00 0.00 H new ATOM 0 HA GLN A 20 6.575 2.524 8.258 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.643 0.330 7.271 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.819 1.083 5.699 1.00 0.00 H new ATOM 0 HG2 GLN A 20 8.138 0.859 7.631 1.00 0.00 H new ATOM 0 HG3 GLN A 20 7.718 -0.440 6.533 1.00 0.00 H new ATOM 0 HE21 GLN A 20 10.158 1.208 6.707 1.00 0.00 H new ATOM 0 HE22 GLN A 20 10.349 1.952 5.116 1.00 0.00 H new ATOM 299 N TYR A 21 5.651 3.867 5.369 1.00 0.00 N ATOM 300 CA TYR A 21 6.024 4.935 4.441 1.00 0.00 C ATOM 301 C TYR A 21 5.161 6.188 4.607 1.00 0.00 C ATOM 302 O TYR A 21 5.265 7.129 3.822 1.00 0.00 O ATOM 303 CB TYR A 21 6.034 4.464 2.976 1.00 0.00 C ATOM 304 CG TYR A 21 5.072 3.347 2.627 1.00 0.00 C ATOM 305 CD1 TYR A 21 3.699 3.542 2.626 1.00 0.00 C ATOM 306 CD2 TYR A 21 5.555 2.092 2.272 1.00 0.00 C ATOM 307 CE1 TYR A 21 2.834 2.516 2.286 1.00 0.00 C ATOM 308 CE2 TYR A 21 4.696 1.066 1.927 1.00 0.00 C ATOM 309 CZ TYR A 21 3.337 1.284 1.936 1.00 0.00 C ATOM 310 OH TYR A 21 2.478 0.267 1.589 1.00 0.00 O ATOM 0 H TYR A 21 4.776 3.390 5.149 1.00 0.00 H new ATOM 0 HA TYR A 21 7.046 5.208 4.704 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.811 5.320 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.044 4.137 2.728 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.299 4.508 2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.621 1.916 2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.767 2.682 2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.089 0.098 1.652 1.00 0.00 H new ATOM 0 HH TYR A 21 2.971 -0.426 1.102 1.00 0.00 H new ATOM 320 N GLY A 22 4.331 6.207 5.639 1.00 0.00 N ATOM 321 CA GLY A 22 3.637 7.431 6.006 1.00 0.00 C ATOM 322 C GLY A 22 2.434 7.752 5.139 1.00 0.00 C ATOM 323 O GLY A 22 2.300 8.874 4.647 1.00 0.00 O ATOM 0 H GLY A 22 4.124 5.401 6.229 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.312 7.353 7.043 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.340 8.263 5.954 1.00 0.00 H new ATOM 327 N VAL A 23 1.566 6.776 4.945 1.00 0.00 N ATOM 328 CA VAL A 23 0.295 7.006 4.271 1.00 0.00 C ATOM 329 C VAL A 23 -0.821 6.366 5.081 1.00 0.00 C ATOM 330 O VAL A 23 -0.626 5.320 5.697 1.00 0.00 O ATOM 331 CB VAL A 23 0.287 6.450 2.823 1.00 0.00 C ATOM 332 CG1 VAL A 23 0.645 4.978 2.811 1.00 0.00 C ATOM 333 CG2 VAL A 23 -1.060 6.667 2.155 1.00 0.00 C ATOM 0 H VAL A 23 1.716 5.813 5.245 1.00 0.00 H new ATOM 0 HA VAL A 23 0.142 8.083 4.200 1.00 0.00 H new ATOM 0 HB VAL A 23 1.039 6.999 2.256 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.633 4.609 1.785 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.640 4.842 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.081 4.422 3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.032 6.266 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.836 6.157 2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.280 7.734 2.117 1.00 0.00 H new ATOM 343 N SER A 24 -1.974 7.005 5.112 1.00 0.00 N ATOM 344 CA SER A 24 -3.099 6.475 5.849 1.00 0.00 C ATOM 345 C SER A 24 -3.647 5.227 5.167 1.00 0.00 C ATOM 346 O SER A 24 -3.582 5.080 3.936 1.00 0.00 O ATOM 347 CB SER A 24 -4.201 7.531 5.984 1.00 0.00 C ATOM 348 OG SER A 24 -5.325 7.015 6.679 1.00 0.00 O ATOM 0 H SER A 24 -2.154 7.889 4.636 1.00 0.00 H new ATOM 0 HA SER A 24 -2.754 6.203 6.847 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.812 8.401 6.513 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.507 7.870 4.994 1.00 0.00 H new ATOM 0 HG SER A 24 -6.012 7.710 6.752 1.00 0.00 H new ATOM 354 N VAL A 25 -4.169 4.324 5.981 1.00 0.00 N ATOM 355 CA VAL A 25 -4.839 3.136 5.490 1.00 0.00 C ATOM 356 C VAL A 25 -5.922 3.512 4.489 1.00 0.00 C ATOM 357 O VAL A 25 -6.045 2.882 3.442 1.00 0.00 O ATOM 358 CB VAL A 25 -5.466 2.350 6.664 1.00 0.00 C ATOM 359 CG1 VAL A 25 -6.193 1.109 6.173 1.00 0.00 C ATOM 360 CG2 VAL A 25 -4.402 1.977 7.684 1.00 0.00 C ATOM 0 H VAL A 25 -4.139 4.396 6.998 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.100 2.507 4.993 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.199 2.997 7.145 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.622 0.579 7.023 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.989 1.401 5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.490 0.456 5.656 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.861 1.424 8.503 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.643 1.356 7.208 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.937 2.883 8.073 1.00 0.00 H new ATOM 370 N ALA A 26 -6.656 4.581 4.788 1.00 0.00 N ATOM 371 CA ALA A 26 -7.832 4.949 4.010 1.00 0.00 C ATOM 372 C ALA A 26 -7.495 5.305 2.563 1.00 0.00 C ATOM 373 O ALA A 26 -8.114 4.784 1.637 1.00 0.00 O ATOM 374 CB ALA A 26 -8.560 6.106 4.679 1.00 0.00 C ATOM 0 H ALA A 26 -6.455 5.208 5.567 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.481 4.074 3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.437 6.373 4.090 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.872 5.809 5.680 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.893 6.965 4.747 1.00 0.00 H new ATOM 380 N ASN A 27 -6.504 6.162 2.352 1.00 0.00 N ATOM 381 CA ASN A 27 -6.190 6.613 0.996 1.00 0.00 C ATOM 382 C ASN A 27 -5.442 5.567 0.203 1.00 0.00 C ATOM 383 O ASN A 27 -5.688 5.417 -1.002 1.00 0.00 O ATOM 384 CB ASN A 27 -5.451 7.967 0.963 1.00 0.00 C ATOM 385 CG ASN A 27 -4.290 8.093 1.926 1.00 0.00 C ATOM 386 OD1 ASN A 27 -4.269 7.478 2.981 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.324 8.926 1.574 1.00 0.00 N ATOM 0 H ASN A 27 -5.912 6.554 3.084 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.154 6.769 0.513 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.083 8.137 -0.049 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.168 8.759 1.178 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.526 9.072 2.192 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.377 9.422 0.684 1.00 0.00 H new ATOM 394 N LEU A 28 -4.568 4.807 0.848 1.00 0.00 N ATOM 395 CA LEU A 28 -3.789 3.840 0.102 1.00 0.00 C ATOM 396 C LEU A 28 -4.667 2.662 -0.325 1.00 0.00 C ATOM 397 O LEU A 28 -4.454 2.077 -1.380 1.00 0.00 O ATOM 398 CB LEU A 28 -2.522 3.401 0.857 1.00 0.00 C ATOM 399 CG LEU A 28 -2.616 2.168 1.755 1.00 0.00 C ATOM 400 CD1 LEU A 28 -2.472 0.896 0.928 1.00 0.00 C ATOM 401 CD2 LEU A 28 -1.532 2.229 2.811 1.00 0.00 C ATOM 0 H LEU A 28 -4.387 4.840 1.851 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.429 4.324 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.740 3.219 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.192 4.238 1.472 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.592 2.154 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.541 0.027 1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.267 0.854 0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.505 0.896 0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.598 1.350 3.452 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.555 2.253 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.661 3.128 3.414 1.00 0.00 H new ATOM 413 N ARG A 29 -5.655 2.302 0.478 1.00 0.00 N ATOM 414 CA ARG A 29 -6.596 1.272 0.056 1.00 0.00 C ATOM 415 C ARG A 29 -7.544 1.802 -1.025 1.00 0.00 C ATOM 416 O ARG A 29 -7.970 1.049 -1.901 1.00 0.00 O ATOM 417 CB ARG A 29 -7.365 0.672 1.239 1.00 0.00 C ATOM 418 CG ARG A 29 -8.208 1.651 2.034 1.00 0.00 C ATOM 419 CD ARG A 29 -8.647 1.021 3.345 1.00 0.00 C ATOM 420 NE ARG A 29 -9.330 1.958 4.236 1.00 0.00 N ATOM 421 CZ ARG A 29 -10.608 2.316 4.128 1.00 0.00 C ATOM 422 NH1 ARG A 29 -11.353 1.902 3.109 1.00 0.00 N ATOM 423 NH2 ARG A 29 -11.141 3.105 5.051 1.00 0.00 N ATOM 0 H ARG A 29 -5.826 2.695 1.404 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.014 0.461 -0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.015 -0.119 0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.650 0.203 1.915 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.636 2.558 2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.082 1.945 1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.310 0.182 3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.774 0.615 3.856 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.787 2.368 4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.948 1.300 2.393 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.330 2.187 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.573 3.431 5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.119 3.386 4.979 1.00 0.00 H new ATOM 437 N SER A 30 -7.857 3.098 -0.974 1.00 0.00 N ATOM 438 CA SER A 30 -8.807 3.691 -1.914 1.00 0.00 C ATOM 439 C SER A 30 -8.304 3.663 -3.364 1.00 0.00 C ATOM 440 O SER A 30 -9.055 3.278 -4.261 1.00 0.00 O ATOM 441 CB SER A 30 -9.148 5.125 -1.506 1.00 0.00 C ATOM 442 OG SER A 30 -9.860 5.147 -0.279 1.00 0.00 O ATOM 0 H SER A 30 -7.469 3.753 -0.295 1.00 0.00 H new ATOM 0 HA SER A 30 -9.707 3.078 -1.872 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.232 5.708 -1.410 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.745 5.597 -2.286 1.00 0.00 H new ATOM 0 HG SER A 30 -9.239 5.333 0.456 1.00 0.00 H new ATOM 448 N TRP A 31 -7.042 4.026 -3.616 1.00 0.00 N ATOM 449 CA TRP A 31 -6.540 4.000 -4.999 1.00 0.00 C ATOM 450 C TRP A 31 -6.193 2.582 -5.442 1.00 0.00 C ATOM 451 O TRP A 31 -5.817 2.357 -6.595 1.00 0.00 O ATOM 452 CB TRP A 31 -5.345 4.946 -5.233 1.00 0.00 C ATOM 453 CG TRP A 31 -4.291 4.921 -4.174 1.00 0.00 C ATOM 454 CD1 TRP A 31 -3.828 3.831 -3.517 1.00 0.00 C ATOM 455 CD2 TRP A 31 -3.539 6.040 -3.674 1.00 0.00 C ATOM 456 NE1 TRP A 31 -2.866 4.196 -2.614 1.00 0.00 N ATOM 457 CE2 TRP A 31 -2.665 5.542 -2.694 1.00 0.00 C ATOM 458 CE3 TRP A 31 -3.526 7.412 -3.948 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -1.788 6.358 -1.987 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -2.648 8.220 -3.246 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.791 7.689 -2.278 1.00 0.00 C ATOM 0 H TRP A 31 -6.369 4.331 -2.912 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.359 4.370 -5.616 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.884 4.692 -6.187 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.722 5.965 -5.323 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -4.169 2.819 -3.682 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.377 3.562 -1.982 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.187 7.832 -4.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.129 5.951 -1.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.625 9.280 -3.450 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.117 8.347 -1.750 1.00 0.00 H new ATOM 472 N ASN A 32 -6.332 1.627 -4.532 1.00 0.00 N ATOM 473 CA ASN A 32 -6.144 0.221 -4.869 1.00 0.00 C ATOM 474 C ASN A 32 -7.482 -0.469 -5.077 1.00 0.00 C ATOM 475 O ASN A 32 -7.556 -1.515 -5.720 1.00 0.00 O ATOM 476 CB ASN A 32 -5.356 -0.517 -3.785 1.00 0.00 C ATOM 477 CG ASN A 32 -3.861 -0.380 -3.956 1.00 0.00 C ATOM 478 OD1 ASN A 32 -3.244 -1.125 -4.715 1.00 0.00 O ATOM 479 ND2 ASN A 32 -3.262 0.549 -3.233 1.00 0.00 N ATOM 0 H ASN A 32 -6.574 1.799 -3.556 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.573 0.189 -5.797 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.643 -0.131 -2.807 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.624 -1.573 -3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.251 0.668 -3.293 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.811 1.147 -2.615 1.00 0.00 H new ATOM 561 N ILE A 39 -3.573 -8.331 2.261 1.00 0.00 N ATOM 562 CA ILE A 39 -2.273 -7.955 1.744 1.00 0.00 C ATOM 563 C ILE A 39 -1.251 -9.053 2.025 1.00 0.00 C ATOM 564 O ILE A 39 -1.183 -9.572 3.137 1.00 0.00 O ATOM 565 CB ILE A 39 -1.820 -6.609 2.366 1.00 0.00 C ATOM 566 CG1 ILE A 39 -2.550 -5.444 1.687 1.00 0.00 C ATOM 567 CG2 ILE A 39 -0.314 -6.432 2.284 1.00 0.00 C ATOM 568 CD1 ILE A 39 -2.059 -4.079 2.113 1.00 0.00 C ATOM 0 HA ILE A 39 -2.347 -7.828 0.664 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.083 -6.619 3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.438 -5.538 0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.615 -5.520 1.905 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.035 -5.477 2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.177 -7.242 2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.002 -6.450 1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.625 -3.309 1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.197 -3.962 3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.001 -3.981 1.870 1.00 0.00 H new ATOM 580 N PHE A 40 -0.480 -9.417 1.008 1.00 0.00 N ATOM 581 CA PHE A 40 0.523 -10.465 1.146 1.00 0.00 C ATOM 582 C PHE A 40 1.864 -10.004 0.581 1.00 0.00 C ATOM 583 O PHE A 40 1.919 -9.078 -0.228 1.00 0.00 O ATOM 584 CB PHE A 40 0.065 -11.754 0.443 1.00 0.00 C ATOM 585 CG PHE A 40 -0.149 -11.615 -1.044 1.00 0.00 C ATOM 586 CD1 PHE A 40 -1.376 -11.215 -1.546 1.00 0.00 C ATOM 587 CD2 PHE A 40 0.876 -11.890 -1.937 1.00 0.00 C ATOM 588 CE1 PHE A 40 -1.578 -11.089 -2.909 1.00 0.00 C ATOM 589 CE2 PHE A 40 0.680 -11.765 -3.300 1.00 0.00 C ATOM 590 CZ PHE A 40 -0.547 -11.364 -3.787 1.00 0.00 C ATOM 0 H PHE A 40 -0.530 -9.001 0.078 1.00 0.00 H new ATOM 0 HA PHE A 40 0.647 -10.676 2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.808 -12.532 0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.865 -12.092 0.901 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.186 -10.999 -0.865 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.839 -12.206 -1.563 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -2.540 -10.776 -3.286 1.00 0.00 H new ATOM 0 HE2 PHE A 40 1.488 -11.981 -3.984 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.701 -11.265 -4.851 1.00 0.00 H new ATOM 600 N VAL A 41 2.935 -10.662 1.002 1.00 0.00 N ATOM 601 CA VAL A 41 4.280 -10.319 0.554 1.00 0.00 C ATOM 602 C VAL A 41 4.426 -10.557 -0.951 1.00 0.00 C ATOM 603 O VAL A 41 4.053 -11.618 -1.458 1.00 0.00 O ATOM 604 CB VAL A 41 5.340 -11.145 1.317 1.00 0.00 C ATOM 605 CG1 VAL A 41 6.747 -10.754 0.897 1.00 0.00 C ATOM 606 CG2 VAL A 41 5.166 -10.973 2.819 1.00 0.00 C ATOM 0 H VAL A 41 2.899 -11.442 1.658 1.00 0.00 H new ATOM 0 HA VAL A 41 4.441 -9.261 0.762 1.00 0.00 H new ATOM 0 HB VAL A 41 5.194 -12.195 1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.471 -11.352 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.870 -10.932 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.910 -9.698 1.110 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.920 -11.561 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.280 -9.921 3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.173 -11.314 3.112 1.00 0.00 H new ATOM 616 N GLY A 42 4.958 -9.565 -1.662 1.00 0.00 N ATOM 617 CA GLY A 42 5.085 -9.672 -3.095 1.00 0.00 C ATOM 618 C GLY A 42 3.950 -8.983 -3.823 1.00 0.00 C ATOM 619 O GLY A 42 4.025 -8.757 -5.030 1.00 0.00 O ATOM 0 H GLY A 42 5.302 -8.691 -1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.033 -9.235 -3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.110 -10.724 -3.378 1.00 0.00 H new ATOM 623 N GLN A 43 2.898 -8.639 -3.086 1.00 0.00 N ATOM 624 CA GLN A 43 1.743 -7.975 -3.672 1.00 0.00 C ATOM 625 C GLN A 43 2.077 -6.549 -4.077 1.00 0.00 C ATOM 626 O GLN A 43 2.610 -5.774 -3.284 1.00 0.00 O ATOM 627 CB GLN A 43 0.566 -7.957 -2.698 1.00 0.00 C ATOM 628 CG GLN A 43 -0.629 -7.166 -3.213 1.00 0.00 C ATOM 629 CD GLN A 43 -1.778 -7.123 -2.231 1.00 0.00 C ATOM 630 OE1 GLN A 43 -2.641 -7.999 -2.226 1.00 0.00 O ATOM 631 NE2 GLN A 43 -1.805 -6.093 -1.404 1.00 0.00 N ATOM 0 H GLN A 43 2.823 -8.810 -2.083 1.00 0.00 H new ATOM 0 HA GLN A 43 1.464 -8.542 -4.560 1.00 0.00 H new ATOM 0 HB2 GLN A 43 0.255 -8.982 -2.496 1.00 0.00 H new ATOM 0 HB3 GLN A 43 0.894 -7.531 -1.750 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.313 -6.147 -3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.974 -7.607 -4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.068 -5.389 -1.442 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.563 -6.002 -0.727 1.00 0.00 H new ATOM 640 N LYS A 44 1.762 -6.220 -5.315 1.00 0.00 N ATOM 641 CA LYS A 44 1.870 -4.862 -5.804 1.00 0.00 C ATOM 642 C LYS A 44 0.640 -4.069 -5.382 1.00 0.00 C ATOM 643 O LYS A 44 -0.464 -4.320 -5.873 1.00 0.00 O ATOM 644 CB LYS A 44 1.993 -4.868 -7.331 1.00 0.00 C ATOM 645 CG LYS A 44 1.986 -3.486 -7.963 1.00 0.00 C ATOM 646 CD LYS A 44 1.837 -3.572 -9.474 1.00 0.00 C ATOM 647 CE LYS A 44 3.026 -4.266 -10.119 1.00 0.00 C ATOM 648 NZ LYS A 44 2.799 -4.527 -11.563 1.00 0.00 N ATOM 0 H LYS A 44 1.424 -6.887 -6.009 1.00 0.00 H new ATOM 0 HA LYS A 44 2.759 -4.395 -5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.916 -5.377 -7.608 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.171 -5.450 -7.748 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.168 -2.898 -7.547 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.911 -2.965 -7.715 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.923 -4.113 -9.719 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.734 -2.569 -9.887 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.916 -3.649 -9.997 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.219 -5.208 -9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.633 -5.001 -11.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.965 -5.137 -11.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.641 -3.626 -12.058 1.00 0.00 H new ATOM 662 N LEU A 45 0.813 -3.145 -4.450 1.00 0.00 N ATOM 663 CA LEU A 45 -0.280 -2.270 -4.059 1.00 0.00 C ATOM 664 C LEU A 45 0.133 -0.809 -4.280 1.00 0.00 C ATOM 665 O LEU A 45 1.283 -0.440 -4.033 1.00 0.00 O ATOM 666 CB LEU A 45 -0.766 -2.581 -2.602 1.00 0.00 C ATOM 667 CG LEU A 45 0.025 -2.031 -1.396 1.00 0.00 C ATOM 668 CD1 LEU A 45 1.494 -2.361 -1.488 1.00 0.00 C ATOM 669 CD2 LEU A 45 -0.191 -0.536 -1.212 1.00 0.00 C ATOM 0 H LEU A 45 1.690 -2.983 -3.955 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.149 -2.456 -4.690 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.789 -2.214 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.807 -3.665 -2.497 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.367 -2.531 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.013 -1.955 -0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.623 -3.443 -1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.909 -1.923 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.383 -0.188 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.139 -0.008 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.250 -0.339 -1.044 1.00 0.00 H new ATOM 681 N ILE A 46 -0.788 -0.002 -4.808 1.00 0.00 N ATOM 682 CA ILE A 46 -0.504 1.400 -5.126 1.00 0.00 C ATOM 683 C ILE A 46 -0.222 2.207 -3.872 1.00 0.00 C ATOM 684 O ILE A 46 -0.902 2.062 -2.854 1.00 0.00 O ATOM 685 CB ILE A 46 -1.672 2.094 -5.877 1.00 0.00 C ATOM 686 CG1 ILE A 46 -1.939 1.427 -7.227 1.00 0.00 C ATOM 687 CG2 ILE A 46 -1.382 3.584 -6.075 1.00 0.00 C ATOM 688 CD1 ILE A 46 -0.741 1.423 -8.151 1.00 0.00 C ATOM 0 H ILE A 46 -1.740 -0.295 -5.025 1.00 0.00 H new ATOM 0 HA ILE A 46 0.374 1.375 -5.772 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.566 1.989 -5.262 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.259 0.399 -7.057 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.765 1.941 -7.719 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.214 4.050 -6.603 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.256 4.062 -5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.469 3.703 -6.659 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.006 0.934 -9.088 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.433 2.449 -8.352 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.080 0.883 -7.680 1.00 0.00 H new ATOM 700 N VAL A 47 0.774 3.059 -3.963 1.00 0.00 N ATOM 701 CA VAL A 47 1.061 4.013 -2.927 1.00 0.00 C ATOM 702 C VAL A 47 1.803 5.203 -3.539 1.00 0.00 C ATOM 703 O VAL A 47 2.711 5.047 -4.350 1.00 0.00 O ATOM 704 CB VAL A 47 1.887 3.384 -1.772 1.00 0.00 C ATOM 705 CG1 VAL A 47 3.296 3.016 -2.217 1.00 0.00 C ATOM 706 CG2 VAL A 47 1.916 4.310 -0.567 1.00 0.00 C ATOM 0 H VAL A 47 1.407 3.106 -4.761 1.00 0.00 H new ATOM 0 HA VAL A 47 0.119 4.348 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 47 1.392 2.458 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.840 2.579 -1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.243 2.294 -3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.815 3.911 -2.559 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.500 3.851 0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.371 5.260 -0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.898 4.485 -0.218 1.00 0.00 H new ATOM 716 N LYS A 48 1.357 6.392 -3.244 1.00 0.00 N ATOM 717 CA LYS A 48 2.147 7.560 -3.591 1.00 0.00 C ATOM 718 C LYS A 48 2.240 8.532 -2.426 1.00 0.00 C ATOM 719 O LYS A 48 1.231 8.996 -1.890 1.00 0.00 O ATOM 720 CB LYS A 48 1.635 8.254 -4.859 1.00 0.00 C ATOM 721 CG LYS A 48 0.326 9.008 -4.708 1.00 0.00 C ATOM 722 CD LYS A 48 0.099 9.904 -5.908 1.00 0.00 C ATOM 723 CE LYS A 48 -1.129 10.783 -5.760 1.00 0.00 C ATOM 724 NZ LYS A 48 -1.240 11.746 -6.888 1.00 0.00 N ATOM 0 H LYS A 48 0.472 6.586 -2.775 1.00 0.00 H new ATOM 0 HA LYS A 48 3.154 7.205 -3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.398 8.952 -5.204 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.514 7.503 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.499 8.303 -4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.345 9.606 -3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.976 10.534 -6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.006 9.288 -6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.023 10.160 -5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.078 11.328 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.088 12.334 -6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.397 12.355 -6.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.312 11.224 -7.784 1.00 0.00 H new