USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN :FLIP amide:sc= -0.916 F(o=-3.7!,f=-1.5) USER MOD Set 1.3: A 17 MET CE :methyl 150:sc= -0.62 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.3) USER MOD Single : A 4 SER OG : rot -8:sc= 0.55 USER MOD Single : A 7 ASN : amide:sc= -4.71! C(o=-4.7!,f=-9.4!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 12 SER OG : rot 19:sc= 0.0238 USER MOD Single : A 15 MET CE :methyl -112:sc= -0.242 (180deg=-0.798) USER MOD Single : A 18 THR OG1 : rot 65:sc= 1.13 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0294 USER MOD Single : A 27 LYS NZ :NH3+ -119:sc= -16.8! (180deg=-19.7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.59 X(o=-1.6,f=-1.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 3 -36.263 -6.151 2.628 1.00 1.00 N ATOM 25 CA ASN A 3 -35.154 -6.513 1.751 1.00 1.00 C ATOM 26 C ASN A 3 -35.475 -6.053 0.332 1.00 1.00 C ATOM 27 O ASN A 3 -36.064 -4.987 0.149 1.00 1.00 O ATOM 28 CB ASN A 3 -34.919 -8.029 1.795 1.00 1.00 C ATOM 29 CG ASN A 3 -34.984 -8.515 3.244 1.00 1.00 C ATOM 30 OD1 ASN A 3 -36.075 -8.777 3.755 1.00 1.00 O ATOM 31 ND2 ASN A 3 -33.886 -8.654 3.946 1.00 1.00 N ATOM 0 HA ASN A 3 -34.240 -6.023 2.087 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -35.671 -8.542 1.195 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -33.948 -8.270 1.363 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -33.936 -8.978 4.912 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -32.982 -8.438 3.526 1.00 1.00 H new ATOM 38 N SER A 4 -35.091 -6.837 -0.670 1.00 1.00 N ATOM 39 CA SER A 4 -35.361 -6.456 -2.055 1.00 1.00 C ATOM 40 C SER A 4 -34.687 -5.127 -2.366 1.00 1.00 C ATOM 41 O SER A 4 -35.345 -4.098 -2.520 1.00 1.00 O ATOM 42 CB SER A 4 -36.873 -6.349 -2.286 1.00 1.00 C ATOM 43 OG SER A 4 -37.345 -5.098 -1.799 1.00 1.00 O ATOM 0 H SER A 4 -34.601 -7.724 -0.555 1.00 1.00 H new ATOM 0 HA SER A 4 -34.959 -7.221 -2.719 1.00 1.00 H new ATOM 0 HB2 SER A 4 -37.096 -6.444 -3.349 1.00 1.00 H new ATOM 0 HB3 SER A 4 -37.387 -7.165 -1.778 1.00 1.00 H new ATOM 0 HG SER A 4 -36.626 -4.644 -1.311 1.00 1.00 H new ATOM 49 N ARG A 5 -33.361 -5.157 -2.437 1.00 1.00 N ATOM 50 CA ARG A 5 -32.597 -3.942 -2.710 1.00 1.00 C ATOM 51 C ARG A 5 -33.132 -3.235 -3.961 1.00 1.00 C ATOM 52 O ARG A 5 -33.344 -2.022 -3.942 1.00 1.00 O ATOM 53 CB ARG A 5 -31.116 -4.282 -2.906 1.00 1.00 C ATOM 54 CG ARG A 5 -30.508 -4.755 -1.578 1.00 1.00 C ATOM 55 CD ARG A 5 -29.030 -5.086 -1.787 1.00 1.00 C ATOM 56 NE ARG A 5 -28.469 -5.708 -0.589 1.00 1.00 N ATOM 57 CZ ARG A 5 -28.156 -4.991 0.486 1.00 1.00 C ATOM 58 NH1 ARG A 5 -27.641 -5.578 1.532 1.00 1.00 N ATOM 59 NH2 ARG A 5 -28.366 -3.703 0.500 1.00 1.00 N ATOM 0 H ARG A 5 -32.797 -5.997 -2.311 1.00 1.00 H new ATOM 0 HA ARG A 5 -32.704 -3.273 -1.856 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -31.010 -5.060 -3.662 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -30.578 -3.407 -3.271 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -30.615 -3.980 -0.819 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -31.041 -5.633 -1.213 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -28.919 -5.758 -2.638 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -28.478 -4.177 -2.024 1.00 1.00 H new ATOM 0 HE ARG A 5 -28.314 -6.716 -0.578 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -27.479 -6.585 1.524 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -27.400 -5.030 2.358 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -28.771 -3.243 -0.315 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -28.125 -3.156 1.326 1.00 1.00 H new ATOM 73 N ARG A 6 -33.372 -3.991 -5.037 1.00 1.00 N ATOM 74 CA ARG A 6 -33.906 -3.407 -6.265 1.00 1.00 C ATOM 75 C ARG A 6 -33.096 -2.182 -6.687 1.00 1.00 C ATOM 76 O ARG A 6 -33.236 -1.110 -6.101 1.00 1.00 O ATOM 77 CB ARG A 6 -35.377 -3.028 -6.034 1.00 1.00 C ATOM 78 CG ARG A 6 -35.923 -2.211 -7.213 1.00 1.00 C ATOM 79 CD ARG A 6 -37.459 -2.049 -7.085 1.00 1.00 C ATOM 80 NE ARG A 6 -37.940 -2.568 -5.802 1.00 1.00 N ATOM 81 CZ ARG A 6 -37.957 -1.808 -4.708 1.00 1.00 C ATOM 82 NH1 ARG A 6 -38.411 -2.294 -3.586 1.00 1.00 N ATOM 83 NH2 ARG A 6 -37.515 -0.583 -4.759 1.00 1.00 N ATOM 0 H ARG A 6 -33.206 -4.997 -5.080 1.00 1.00 H new ATOM 0 HA ARG A 6 -33.836 -4.138 -7.071 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -35.974 -3.931 -5.905 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -35.468 -2.451 -5.113 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -35.447 -1.231 -7.237 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -35.679 -2.707 -8.153 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -37.726 -0.996 -7.178 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -37.952 -2.576 -7.902 1.00 1.00 H new ATOM 0 HE ARG A 6 -38.269 -3.532 -5.745 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -38.752 -3.254 -3.547 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -38.425 -1.714 -2.747 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -37.156 -0.206 -5.636 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -37.528 -0.001 -3.922 1.00 1.00 H new ATOM 97 N ASN A 7 -32.246 -2.351 -7.708 1.00 1.00 N ATOM 98 CA ASN A 7 -31.416 -1.247 -8.198 1.00 1.00 C ATOM 99 C ASN A 7 -30.512 -0.733 -7.086 1.00 1.00 C ATOM 100 O ASN A 7 -30.898 0.135 -6.302 1.00 1.00 O ATOM 101 CB ASN A 7 -32.300 -0.112 -8.726 1.00 1.00 C ATOM 102 CG ASN A 7 -31.425 1.042 -9.215 1.00 1.00 C ATOM 103 OD1 ASN A 7 -30.200 0.913 -9.254 1.00 1.00 O ATOM 104 ND2 ASN A 7 -31.972 2.172 -9.591 1.00 1.00 N ATOM 0 H ASN A 7 -32.117 -3.232 -8.205 1.00 1.00 H new ATOM 0 HA ASN A 7 -30.794 -1.615 -9.014 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -32.927 -0.476 -9.540 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -32.970 0.236 -7.939 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -31.384 2.940 -9.914 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -32.985 2.283 -9.560 1.00 1.00 H new ATOM 111 N ARG A 8 -29.311 -1.299 -7.013 1.00 1.00 N ATOM 112 CA ARG A 8 -28.356 -0.912 -5.973 1.00 1.00 C ATOM 113 C ARG A 8 -27.984 0.564 -6.115 1.00 1.00 C ATOM 114 O ARG A 8 -27.992 1.306 -5.133 1.00 1.00 O ATOM 115 CB ARG A 8 -27.088 -1.783 -6.058 1.00 1.00 C ATOM 116 CG ARG A 8 -26.328 -1.735 -4.722 1.00 1.00 C ATOM 117 CD ARG A 8 -27.112 -2.487 -3.620 1.00 1.00 C ATOM 118 NE ARG A 8 -26.188 -3.225 -2.763 1.00 1.00 N ATOM 119 CZ ARG A 8 -25.480 -2.603 -1.826 1.00 1.00 C ATOM 120 NH1 ARG A 8 -24.674 -3.280 -1.056 1.00 1.00 N ATOM 121 NH2 ARG A 8 -25.591 -1.312 -1.677 1.00 1.00 N ATOM 0 H ARG A 8 -28.976 -2.019 -7.653 1.00 1.00 H new ATOM 0 HA ARG A 8 -28.825 -1.066 -5.001 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -27.359 -2.812 -6.295 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -26.446 -1.428 -6.864 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -25.341 -2.182 -4.843 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -26.174 -0.698 -4.423 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -27.687 -1.778 -3.023 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -27.826 -3.174 -4.075 1.00 1.00 H new ATOM 0 HE ARG A 8 -26.085 -4.232 -2.885 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -24.586 -4.290 -1.172 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -24.132 -2.800 -0.338 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -26.221 -0.781 -2.279 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -25.048 -0.833 -0.958 1.00 1.00 H new ATOM 135 N LEU A 9 -27.674 0.992 -7.346 1.00 1.00 N ATOM 136 CA LEU A 9 -27.315 2.394 -7.605 1.00 1.00 C ATOM 137 C LEU A 9 -26.975 2.604 -9.089 1.00 1.00 C ATOM 138 O LEU A 9 -26.153 3.455 -9.409 1.00 1.00 O ATOM 139 CB LEU A 9 -26.102 2.822 -6.726 1.00 1.00 C ATOM 140 CG LEU A 9 -26.351 4.199 -6.089 1.00 1.00 C ATOM 141 CD1 LEU A 9 -25.223 4.511 -5.105 1.00 1.00 C ATOM 142 CD2 LEU A 9 -26.381 5.277 -7.179 1.00 1.00 C ATOM 0 H LEU A 9 -27.664 0.394 -8.172 1.00 1.00 H new ATOM 0 HA LEU A 9 -28.176 3.012 -7.348 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -25.932 2.080 -5.946 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -25.199 2.856 -7.335 1.00 1.00 H new ATOM 0 HG LEU A 9 -27.307 4.187 -5.566 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -25.396 5.487 -4.651 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -25.198 3.748 -4.327 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -24.270 4.521 -5.635 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -26.558 6.251 -6.723 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -25.426 5.290 -7.704 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -27.181 5.057 -7.886 1.00 1.00 H new ATOM 154 N LEU A 10 -27.605 1.814 -9.962 1.00 1.00 N ATOM 155 CA LEU A 10 -27.376 1.890 -11.420 1.00 1.00 C ATOM 156 C LEU A 10 -25.967 2.365 -11.783 1.00 1.00 C ATOM 157 O LEU A 10 -25.603 3.523 -11.593 1.00 1.00 O ATOM 158 CB LEU A 10 -28.413 2.793 -12.109 1.00 1.00 C ATOM 159 CG LEU A 10 -28.548 4.161 -11.391 1.00 1.00 C ATOM 160 CD1 LEU A 10 -28.901 5.254 -12.407 1.00 1.00 C ATOM 161 CD2 LEU A 10 -29.660 4.097 -10.335 1.00 1.00 C ATOM 0 H LEU A 10 -28.286 1.105 -9.688 1.00 1.00 H new ATOM 0 HA LEU A 10 -27.486 0.868 -11.784 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -28.123 2.954 -13.147 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -29.381 2.292 -12.122 1.00 1.00 H new ATOM 0 HG LEU A 10 -27.597 4.392 -10.911 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -28.994 6.211 -11.894 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -28.114 5.320 -13.159 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -29.846 5.009 -12.892 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -29.745 5.063 -9.838 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -30.606 3.852 -10.817 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -29.419 3.330 -9.599 1.00 1.00 H new ATOM 173 N GLN A 11 -25.188 1.459 -12.354 1.00 1.00 N ATOM 174 CA GLN A 11 -23.827 1.790 -12.779 1.00 1.00 C ATOM 175 C GLN A 11 -22.926 1.982 -11.559 1.00 1.00 C ATOM 176 O GLN A 11 -23.290 2.657 -10.595 1.00 1.00 O ATOM 177 CB GLN A 11 -23.846 3.059 -13.690 1.00 1.00 C ATOM 178 CG GLN A 11 -23.076 4.237 -13.063 1.00 1.00 C ATOM 179 CD GLN A 11 -23.180 5.460 -13.963 1.00 1.00 C ATOM 180 OE1 GLN A 11 -23.203 5.331 -15.187 1.00 1.00 O ATOM 181 NE2 GLN A 11 -23.241 6.643 -13.424 1.00 1.00 N ATOM 0 H GLN A 11 -25.467 0.495 -12.535 1.00 1.00 H new ATOM 0 HA GLN A 11 -23.419 0.966 -13.364 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -23.409 2.816 -14.658 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -24.878 3.358 -13.872 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -23.481 4.464 -12.077 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -22.030 3.966 -12.923 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -23.221 6.743 -12.409 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -23.308 7.471 -14.016 1.00 1.00 H new ATOM 190 N SER A 12 -21.750 1.387 -11.631 1.00 1.00 N ATOM 191 CA SER A 12 -20.772 1.488 -10.546 1.00 1.00 C ATOM 192 C SER A 12 -21.427 1.230 -9.196 1.00 1.00 C ATOM 193 O SER A 12 -20.824 1.510 -8.160 1.00 1.00 O ATOM 194 CB SER A 12 -20.158 2.890 -10.535 1.00 1.00 C ATOM 195 OG SER A 12 -21.185 3.849 -10.303 1.00 1.00 O ATOM 0 H SER A 12 -21.442 0.827 -12.426 1.00 1.00 H new ATOM 0 HA SER A 12 -20.000 0.737 -10.715 1.00 1.00 H new ATOM 0 HB2 SER A 12 -19.396 2.960 -9.759 1.00 1.00 H new ATOM 0 HB3 SER A 12 -19.664 3.091 -11.486 1.00 1.00 H new ATOM 0 HG SER A 12 -21.965 3.405 -9.909 1.00 1.00 H new ATOM 201 N ASP A 13 -22.666 0.712 -9.226 1.00 1.00 N ATOM 202 CA ASP A 13 -23.440 0.415 -8.005 1.00 1.00 C ATOM 203 C ASP A 13 -22.975 1.264 -6.825 1.00 1.00 C ATOM 204 O ASP A 13 -22.619 2.429 -6.995 1.00 1.00 O ATOM 205 CB ASP A 13 -23.345 -1.079 -7.654 1.00 1.00 C ATOM 206 CG ASP A 13 -21.934 -1.452 -7.210 1.00 1.00 C ATOM 207 OD1 ASP A 13 -21.061 -0.611 -7.294 1.00 1.00 O ATOM 208 OD2 ASP A 13 -21.749 -2.579 -6.784 1.00 1.00 O ATOM 0 H ASP A 13 -23.159 0.488 -10.091 1.00 1.00 H new ATOM 0 HA ASP A 13 -24.481 0.665 -8.208 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -24.053 -1.315 -6.860 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -23.627 -1.678 -8.520 1.00 1.00 H new ATOM 213 N TYR A 14 -22.982 0.684 -5.630 1.00 1.00 N ATOM 214 CA TYR A 14 -22.555 1.409 -4.441 1.00 1.00 C ATOM 215 C TYR A 14 -21.039 1.288 -4.242 1.00 1.00 C ATOM 216 O TYR A 14 -20.517 1.690 -3.205 1.00 1.00 O ATOM 217 CB TYR A 14 -23.339 0.860 -3.227 1.00 1.00 C ATOM 218 CG TYR A 14 -22.705 1.293 -1.929 1.00 1.00 C ATOM 219 CD1 TYR A 14 -23.070 2.502 -1.321 1.00 1.00 C ATOM 220 CD2 TYR A 14 -21.735 0.479 -1.343 1.00 1.00 C ATOM 221 CE1 TYR A 14 -22.458 2.892 -0.126 1.00 1.00 C ATOM 222 CE2 TYR A 14 -21.122 0.866 -0.149 1.00 1.00 C ATOM 223 CZ TYR A 14 -21.483 2.076 0.462 1.00 1.00 C ATOM 224 OH TYR A 14 -20.881 2.464 1.641 1.00 1.00 O ATOM 0 H TYR A 14 -23.276 -0.278 -5.460 1.00 1.00 H new ATOM 0 HA TYR A 14 -22.770 2.472 -4.554 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -24.370 1.212 -3.267 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -23.372 -0.229 -3.274 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -23.822 3.131 -1.774 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -21.457 -0.453 -1.814 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -22.737 3.823 0.344 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -20.371 0.235 0.303 1.00 1.00 H new ATOM 0 HH TYR A 14 -20.229 1.785 1.914 1.00 1.00 H new ATOM 234 N MET A 15 -20.340 0.749 -5.257 1.00 1.00 N ATOM 235 CA MET A 15 -18.875 0.567 -5.216 1.00 1.00 C ATOM 236 C MET A 15 -18.241 1.268 -4.017 1.00 1.00 C ATOM 237 O MET A 15 -17.805 2.416 -4.097 1.00 1.00 O ATOM 238 CB MET A 15 -18.248 1.063 -6.528 1.00 1.00 C ATOM 239 CG MET A 15 -16.711 1.184 -6.406 1.00 1.00 C ATOM 240 SD MET A 15 -16.032 -0.118 -5.331 1.00 1.00 S ATOM 241 CE MET A 15 -16.485 -1.569 -6.316 1.00 1.00 C ATOM 0 H MET A 15 -20.770 0.429 -6.125 1.00 1.00 H new ATOM 0 HA MET A 15 -18.676 -0.499 -5.103 1.00 1.00 H new ATOM 0 HB2 MET A 15 -18.498 0.375 -7.336 1.00 1.00 H new ATOM 0 HB3 MET A 15 -18.671 2.032 -6.792 1.00 1.00 H new ATOM 0 HG2 MET A 15 -16.258 1.115 -7.395 1.00 1.00 H new ATOM 0 HG3 MET A 15 -16.451 2.163 -6.004 1.00 1.00 H new ATOM 0 HE1 MET A 15 -17.247 -2.143 -5.789 1.00 1.00 H new ATOM 0 HE2 MET A 15 -16.876 -1.246 -7.281 1.00 1.00 H new ATOM 0 HE3 MET A 15 -15.604 -2.192 -6.472 1.00 1.00 H new ATOM 251 N ASN A 16 -18.225 0.553 -2.905 1.00 1.00 N ATOM 252 CA ASN A 16 -17.668 1.093 -1.660 1.00 1.00 C ATOM 253 C ASN A 16 -16.363 1.841 -1.923 1.00 1.00 C ATOM 254 O ASN A 16 -15.738 1.663 -2.967 1.00 1.00 O ATOM 255 CB ASN A 16 -17.415 -0.023 -0.634 1.00 1.00 C ATOM 256 CG ASN A 16 -16.974 0.586 0.691 1.00 1.00 C ATOM 257 OD1 ASN A 16 -17.534 1.688 1.111 1.00 1.00 O flip ATOM 258 ND2 ASN A 16 -16.101 0.041 1.366 1.00 1.00 N flip ATOM 0 H ASN A 16 -18.587 -0.398 -2.831 1.00 1.00 H new ATOM 0 HA ASN A 16 -18.403 1.788 -1.254 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -18.322 -0.611 -0.491 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -16.649 -0.704 -1.005 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -15.665 -0.820 1.036 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -15.814 0.450 2.255 1.00 1.00 H new ATOM 265 N MET A 17 -15.986 2.693 -0.966 1.00 1.00 N ATOM 266 CA MET A 17 -14.763 3.513 -1.061 1.00 1.00 C ATOM 267 C MET A 17 -14.975 4.666 -2.035 1.00 1.00 C ATOM 268 O MET A 17 -14.964 5.832 -1.641 1.00 1.00 O ATOM 269 CB MET A 17 -13.526 2.691 -1.508 1.00 1.00 C ATOM 270 CG MET A 17 -13.324 1.429 -0.638 1.00 1.00 C ATOM 271 SD MET A 17 -14.099 0.003 -1.440 1.00 1.00 S ATOM 272 CE MET A 17 -13.621 -1.235 -0.209 1.00 1.00 C ATOM 0 H MET A 17 -16.513 2.838 -0.105 1.00 1.00 H new ATOM 0 HA MET A 17 -14.565 3.895 -0.060 1.00 1.00 H new ATOM 0 HB2 MET A 17 -13.644 2.397 -2.551 1.00 1.00 H new ATOM 0 HB3 MET A 17 -12.635 3.317 -1.452 1.00 1.00 H new ATOM 0 HG2 MET A 17 -12.260 1.243 -0.493 1.00 1.00 H new ATOM 0 HG3 MET A 17 -13.758 1.583 0.350 1.00 1.00 H new ATOM 0 HE1 MET A 17 -14.373 -2.024 -0.175 1.00 1.00 H new ATOM 0 HE2 MET A 17 -12.656 -1.664 -0.480 1.00 1.00 H new ATOM 0 HE3 MET A 17 -13.546 -0.764 0.771 1.00 1.00 H new ATOM 282 N THR A 18 -15.158 4.333 -3.305 1.00 1.00 N ATOM 283 CA THR A 18 -15.361 5.342 -4.337 1.00 1.00 C ATOM 284 C THR A 18 -15.277 4.664 -5.721 1.00 1.00 C ATOM 285 O THR A 18 -14.419 3.804 -5.916 1.00 1.00 O ATOM 286 CB THR A 18 -14.279 6.448 -4.180 1.00 1.00 C ATOM 287 OG1 THR A 18 -14.856 7.573 -3.534 1.00 1.00 O ATOM 288 CG2 THR A 18 -13.708 6.889 -5.536 1.00 1.00 C ATOM 0 H THR A 18 -15.170 3.372 -3.646 1.00 1.00 H new ATOM 0 HA THR A 18 -16.343 5.806 -4.240 1.00 1.00 H new ATOM 0 HB THR A 18 -13.462 6.036 -3.588 1.00 1.00 H new ATOM 0 HG1 THR A 18 -15.115 7.329 -2.621 1.00 1.00 H new ATOM 0 HG21 THR A 18 -12.956 7.662 -5.380 1.00 1.00 H new ATOM 0 HG22 THR A 18 -13.251 6.034 -6.034 1.00 1.00 H new ATOM 0 HG23 THR A 18 -14.511 7.284 -6.158 1.00 1.00 H new ATOM 296 N PRO A 19 -16.103 5.022 -6.693 1.00 1.00 N ATOM 297 CA PRO A 19 -16.012 4.390 -8.046 1.00 1.00 C ATOM 298 C PRO A 19 -14.583 4.440 -8.586 1.00 1.00 C ATOM 299 O PRO A 19 -13.888 5.441 -8.417 1.00 1.00 O ATOM 300 CB PRO A 19 -16.959 5.228 -8.919 1.00 1.00 C ATOM 301 CG PRO A 19 -17.932 5.847 -7.968 1.00 1.00 C ATOM 302 CD PRO A 19 -17.197 6.021 -6.633 1.00 1.00 C ATOM 0 HA PRO A 19 -16.284 3.335 -8.028 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -16.411 5.991 -9.473 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -17.470 4.606 -9.654 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -18.282 6.808 -8.344 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -18.810 5.213 -7.846 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -16.808 7.033 -6.521 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -17.859 5.838 -5.786 1.00 1.00 H new ATOM 310 N ARG A 20 -14.162 3.348 -9.227 1.00 1.00 N ATOM 311 CA ARG A 20 -12.817 3.238 -9.787 1.00 1.00 C ATOM 312 C ARG A 20 -11.795 3.997 -8.951 1.00 1.00 C ATOM 313 O ARG A 20 -11.663 5.216 -9.057 1.00 1.00 O ATOM 314 CB ARG A 20 -12.784 3.746 -11.224 1.00 1.00 C ATOM 315 CG ARG A 20 -11.379 3.508 -11.824 1.00 1.00 C ATOM 316 CD ARG A 20 -11.511 3.207 -13.311 1.00 1.00 C ATOM 317 NE ARG A 20 -10.197 3.050 -13.923 1.00 1.00 N ATOM 318 CZ ARG A 20 -9.497 4.102 -14.332 1.00 1.00 C ATOM 319 NH1 ARG A 20 -8.339 3.933 -14.908 1.00 1.00 N ATOM 320 NH2 ARG A 20 -9.968 5.306 -14.149 1.00 1.00 N ATOM 0 H ARG A 20 -14.741 2.521 -9.371 1.00 1.00 H new ATOM 0 HA ARG A 20 -12.551 2.181 -9.775 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -13.537 3.231 -11.820 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -13.027 4.808 -11.251 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -10.753 4.388 -11.673 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -10.890 2.678 -11.315 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -12.095 2.297 -13.453 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -12.053 4.014 -13.804 1.00 1.00 H new ATOM 0 HE ARG A 20 -9.808 2.114 -14.039 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -7.970 2.992 -15.045 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -7.803 4.742 -15.222 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -10.871 5.437 -13.693 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -9.433 6.116 -14.462 1.00 1.00 H new ATOM 334 N ARG A 21 -11.075 3.259 -8.118 1.00 1.00 N ATOM 335 CA ARG A 21 -10.063 3.861 -7.248 1.00 1.00 C ATOM 336 C ARG A 21 -8.683 3.803 -7.916 1.00 1.00 C ATOM 337 O ARG A 21 -8.417 2.912 -8.720 1.00 1.00 O ATOM 338 CB ARG A 21 -10.026 3.133 -5.883 1.00 1.00 C ATOM 339 CG ARG A 21 -10.366 1.643 -6.048 1.00 1.00 C ATOM 340 CD ARG A 21 -9.343 0.956 -6.964 1.00 1.00 C ATOM 341 NE ARG A 21 -9.261 -0.468 -6.646 1.00 1.00 N ATOM 342 CZ ARG A 21 -8.752 -0.889 -5.494 1.00 1.00 C ATOM 343 NH1 ARG A 21 -8.695 -2.166 -5.238 1.00 1.00 N ATOM 344 NH2 ARG A 21 -8.306 -0.027 -4.622 1.00 1.00 N ATOM 0 H ARG A 21 -11.168 2.248 -8.023 1.00 1.00 H new ATOM 0 HA ARG A 21 -10.327 4.905 -7.080 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -9.037 3.237 -5.437 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -10.735 3.599 -5.198 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -10.375 1.156 -5.073 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -11.367 1.537 -6.466 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -9.631 1.088 -8.007 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -8.365 1.421 -6.842 1.00 1.00 H new ATOM 0 HE ARG A 21 -9.601 -1.152 -7.322 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -9.041 -2.839 -5.922 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -8.304 -2.492 -4.354 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -8.348 0.972 -4.825 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -7.915 -0.352 -3.738 1.00 1.00 H new ATOM 358 N PRO A 22 -7.798 4.721 -7.598 1.00 1.00 N ATOM 359 CA PRO A 22 -6.429 4.736 -8.183 1.00 1.00 C ATOM 360 C PRO A 22 -5.538 3.688 -7.522 1.00 1.00 C ATOM 361 O PRO A 22 -5.352 3.700 -6.306 1.00 1.00 O ATOM 362 CB PRO A 22 -5.934 6.152 -7.878 1.00 1.00 C ATOM 363 CG PRO A 22 -6.605 6.499 -6.593 1.00 1.00 C ATOM 364 CD PRO A 22 -7.988 5.843 -6.654 1.00 1.00 C ATOM 0 HA PRO A 22 -6.416 4.499 -9.247 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -4.849 6.184 -7.783 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -6.205 6.849 -8.671 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -6.034 6.129 -5.741 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -6.689 7.579 -6.475 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -8.309 5.492 -5.673 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -8.748 6.540 -7.007 1.00 1.00 H new ATOM 372 N GLY A 23 -4.992 2.789 -8.328 1.00 1.00 N ATOM 373 CA GLY A 23 -4.120 1.742 -7.799 1.00 1.00 C ATOM 374 C GLY A 23 -2.868 2.351 -7.175 1.00 1.00 C ATOM 375 O GLY A 23 -2.394 3.399 -7.611 1.00 1.00 O ATOM 0 H GLY A 23 -5.132 2.760 -9.338 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -4.657 1.157 -7.053 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -3.838 1.057 -8.599 1.00 1.00 H new ATOM 379 N LEU A 24 -2.335 1.683 -6.149 1.00 1.00 N ATOM 380 CA LEU A 24 -1.127 2.164 -5.462 1.00 1.00 C ATOM 381 C LEU A 24 -0.163 1.007 -5.220 1.00 1.00 C ATOM 382 O LEU A 24 0.662 1.050 -4.305 1.00 1.00 O ATOM 383 CB LEU A 24 -1.504 2.820 -4.118 1.00 1.00 C ATOM 384 CG LEU A 24 -2.146 4.205 -4.358 1.00 1.00 C ATOM 385 CD1 LEU A 24 -3.070 4.560 -3.186 1.00 1.00 C ATOM 386 CD2 LEU A 24 -1.059 5.291 -4.462 1.00 1.00 C ATOM 0 H LEU A 24 -2.715 0.813 -5.775 1.00 1.00 H new ATOM 0 HA LEU A 24 -0.640 2.906 -6.094 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.198 2.179 -3.575 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -0.615 2.926 -3.496 1.00 1.00 H new ATOM 0 HG LEU A 24 -2.713 4.161 -5.288 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.520 5.537 -3.360 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.855 3.809 -3.101 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -2.492 4.586 -2.262 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -1.528 6.260 -4.631 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -0.486 5.322 -3.535 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -0.393 5.060 -5.293 1.00 1.00 H new ATOM 398 N THR A 25 -0.274 -0.027 -6.050 1.00 1.00 N ATOM 399 CA THR A 25 0.596 -1.208 -5.930 1.00 1.00 C ATOM 400 C THR A 25 1.773 -1.108 -6.901 1.00 1.00 C ATOM 401 O THR A 25 2.932 -1.099 -6.485 1.00 1.00 O ATOM 402 CB THR A 25 -0.210 -2.491 -6.226 1.00 1.00 C ATOM 403 OG1 THR A 25 -1.034 -2.265 -7.360 1.00 1.00 O ATOM 404 CG2 THR A 25 -1.094 -2.887 -5.025 1.00 1.00 C ATOM 0 H THR A 25 -0.952 -0.077 -6.811 1.00 1.00 H new ATOM 0 HA THR A 25 0.981 -1.249 -4.911 1.00 1.00 H new ATOM 0 HB THR A 25 0.490 -3.305 -6.416 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.549 -3.075 -7.557 1.00 1.00 H new ATOM 0 HG21 THR A 25 -1.649 -3.794 -5.265 1.00 1.00 H new ATOM 0 HG22 THR A 25 -0.465 -3.067 -4.153 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.794 -2.081 -4.807 1.00 1.00 H new ATOM 412 N ARG A 26 1.469 -1.039 -8.191 1.00 1.00 N ATOM 413 CA ARG A 26 2.522 -0.944 -9.208 1.00 1.00 C ATOM 414 C ARG A 26 3.548 0.110 -8.807 1.00 1.00 C ATOM 415 O ARG A 26 3.190 1.206 -8.386 1.00 1.00 O ATOM 416 CB ARG A 26 1.937 -0.589 -10.595 1.00 1.00 C ATOM 417 CG ARG A 26 3.079 -0.340 -11.621 1.00 1.00 C ATOM 418 CD ARG A 26 3.295 1.168 -11.828 1.00 1.00 C ATOM 419 NE ARG A 26 2.179 1.737 -12.577 1.00 1.00 N ATOM 420 CZ ARG A 26 1.892 3.034 -12.505 1.00 1.00 C ATOM 421 NH1 ARG A 26 0.909 3.524 -13.211 1.00 1.00 N ATOM 422 NH2 ARG A 26 2.585 3.812 -11.722 1.00 1.00 N ATOM 0 H ARG A 26 0.518 -1.046 -8.560 1.00 1.00 H new ATOM 0 HA ARG A 26 3.004 -1.919 -9.276 1.00 1.00 H new ATOM 0 HB2 ARG A 26 1.297 -1.399 -10.944 1.00 1.00 H new ATOM 0 HB3 ARG A 26 1.311 0.300 -10.516 1.00 1.00 H new ATOM 0 HG2 ARG A 26 4.001 -0.801 -11.267 1.00 1.00 H new ATOM 0 HG3 ARG A 26 2.832 -0.812 -12.572 1.00 1.00 H new ATOM 0 HD2 ARG A 26 3.387 1.666 -10.863 1.00 1.00 H new ATOM 0 HD3 ARG A 26 4.228 1.339 -12.365 1.00 1.00 H new ATOM 0 HE ARG A 26 1.609 1.130 -13.166 1.00 1.00 H new ATOM 0 HH11 ARG A 26 0.362 2.912 -13.817 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.688 4.518 -13.157 1.00 1.00 H new ATOM 0 HH21 ARG A 26 3.347 3.426 -11.165 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.365 4.806 -11.667 1.00 1.00 H new ATOM 436 N LYS A 27 4.822 -0.244 -8.951 1.00 1.00 N ATOM 437 CA LYS A 27 5.928 0.652 -8.614 1.00 1.00 C ATOM 438 C LYS A 27 6.129 1.697 -9.731 1.00 1.00 C ATOM 439 O LYS A 27 6.549 1.324 -10.823 1.00 1.00 O ATOM 440 CB LYS A 27 7.216 -0.172 -8.466 1.00 1.00 C ATOM 441 CG LYS A 27 8.386 0.719 -7.967 1.00 1.00 C ATOM 442 CD LYS A 27 9.313 1.107 -9.136 1.00 1.00 C ATOM 443 CE LYS A 27 10.072 -0.127 -9.664 1.00 1.00 C ATOM 444 NZ LYS A 27 11.403 0.300 -10.169 1.00 1.00 N ATOM 0 H LYS A 27 5.118 -1.155 -9.303 1.00 1.00 H new ATOM 0 HA LYS A 27 5.697 1.165 -7.681 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.051 -0.990 -7.765 1.00 1.00 H new ATOM 0 HB3 LYS A 27 7.478 -0.621 -9.424 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.989 1.619 -7.497 1.00 1.00 H new ATOM 0 HG3 LYS A 27 8.956 0.186 -7.206 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.726 1.550 -9.940 1.00 1.00 H new ATOM 0 HD3 LYS A 27 10.025 1.864 -8.806 1.00 1.00 H new ATOM 0 HE2 LYS A 27 10.190 -0.864 -8.870 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.503 -0.606 -10.461 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.478 0.076 -11.182 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 11.514 1.325 -10.031 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 12.150 -0.202 -9.647 1.00 1.00 H new ATOM 458 N PRO A 28 5.840 2.976 -9.517 1.00 1.00 N ATOM 459 CA PRO A 28 6.020 4.024 -10.587 1.00 1.00 C ATOM 460 C PRO A 28 7.473 4.177 -11.085 1.00 1.00 C ATOM 461 O PRO A 28 8.049 5.259 -11.003 1.00 1.00 O ATOM 462 CB PRO A 28 5.516 5.326 -9.925 1.00 1.00 C ATOM 463 CG PRO A 28 4.686 4.885 -8.765 1.00 1.00 C ATOM 464 CD PRO A 28 5.306 3.582 -8.276 1.00 1.00 C ATOM 0 HA PRO A 28 5.472 3.751 -11.489 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.349 5.949 -9.598 1.00 1.00 H new ATOM 0 HB3 PRO A 28 4.929 5.921 -10.625 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.687 5.637 -7.976 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.648 4.736 -9.062 1.00 1.00 H new ATOM 0 HD2 PRO A 28 6.093 3.760 -7.544 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.567 2.938 -7.799 1.00 1.00 H new ATOM 472 N TYR A 29 8.021 3.091 -11.637 1.00 1.00 N ATOM 473 CA TYR A 29 9.390 3.076 -12.204 1.00 1.00 C ATOM 474 C TYR A 29 10.438 3.737 -11.303 1.00 1.00 C ATOM 475 O TYR A 29 10.264 4.864 -10.855 1.00 1.00 O ATOM 476 CB TYR A 29 9.395 3.761 -13.576 1.00 1.00 C ATOM 477 CG TYR A 29 9.028 5.218 -13.422 1.00 1.00 C ATOM 478 CD1 TYR A 29 10.011 6.162 -13.095 1.00 1.00 C ATOM 479 CD2 TYR A 29 7.700 5.625 -13.601 1.00 1.00 C ATOM 480 CE1 TYR A 29 9.663 7.508 -12.941 1.00 1.00 C ATOM 481 CE2 TYR A 29 7.354 6.972 -13.451 1.00 1.00 C ATOM 482 CZ TYR A 29 8.336 7.914 -13.120 1.00 1.00 C ATOM 483 OH TYR A 29 7.997 9.242 -12.960 1.00 1.00 O ATOM 0 H TYR A 29 7.537 2.196 -11.708 1.00 1.00 H new ATOM 0 HA TYR A 29 9.669 2.026 -12.294 1.00 1.00 H new ATOM 0 HB2 TYR A 29 10.380 3.671 -14.034 1.00 1.00 H new ATOM 0 HB3 TYR A 29 8.688 3.267 -14.242 1.00 1.00 H new ATOM 0 HD1 TYR A 29 11.036 5.850 -12.962 1.00 1.00 H new ATOM 0 HD2 TYR A 29 6.942 4.898 -13.855 1.00 1.00 H new ATOM 0 HE1 TYR A 29 10.419 8.235 -12.684 1.00 1.00 H new ATOM 0 HE2 TYR A 29 6.330 7.285 -13.590 1.00 1.00 H new ATOM 0 HH TYR A 29 7.037 9.356 -13.121 1.00 1.00 H new ATOM 493 N GLN A 30 11.531 2.986 -11.085 1.00 1.00 N ATOM 494 CA GLN A 30 12.694 3.393 -10.265 1.00 1.00 C ATOM 495 C GLN A 30 12.804 2.476 -9.034 1.00 1.00 C ATOM 496 O GLN A 30 12.298 2.794 -7.960 1.00 1.00 O ATOM 497 CB GLN A 30 12.671 4.887 -9.851 1.00 1.00 C ATOM 498 CG GLN A 30 11.664 5.171 -8.711 1.00 1.00 C ATOM 499 CD GLN A 30 11.082 6.578 -8.843 1.00 1.00 C ATOM 500 OE1 GLN A 30 10.847 7.056 -9.953 1.00 1.00 O ATOM 501 NE2 GLN A 30 10.830 7.269 -7.764 1.00 1.00 N ATOM 0 H GLN A 30 11.637 2.053 -11.483 1.00 1.00 H new ATOM 0 HA GLN A 30 13.581 3.280 -10.889 1.00 1.00 H new ATOM 0 HB2 GLN A 30 13.669 5.188 -9.533 1.00 1.00 H new ATOM 0 HB3 GLN A 30 12.415 5.497 -10.717 1.00 1.00 H new ATOM 0 HG2 GLN A 30 10.860 4.435 -8.738 1.00 1.00 H new ATOM 0 HG3 GLN A 30 12.160 5.066 -7.746 1.00 1.00 H new ATOM 0 HE21 GLN A 30 11.026 6.870 -6.846 1.00 1.00 H new ATOM 0 HE22 GLN A 30 10.437 8.207 -7.839 1.00 1.00 H new ATOM 510 N PRO A 31 13.431 1.325 -9.168 1.00 1.00 N ATOM 511 CA PRO A 31 13.564 0.360 -8.033 1.00 1.00 C ATOM 512 C PRO A 31 14.208 0.987 -6.799 1.00 1.00 C ATOM 513 O PRO A 31 13.599 1.038 -5.731 1.00 1.00 O ATOM 514 CB PRO A 31 14.437 -0.772 -8.606 1.00 1.00 C ATOM 515 CG PRO A 31 14.285 -0.671 -10.091 1.00 1.00 C ATOM 516 CD PRO A 31 14.075 0.811 -10.395 1.00 1.00 C ATOM 0 HA PRO A 31 12.591 0.013 -7.684 1.00 1.00 H new ATOM 0 HB2 PRO A 31 15.479 -0.655 -8.308 1.00 1.00 H new ATOM 0 HB3 PRO A 31 14.109 -1.745 -8.242 1.00 1.00 H new ATOM 0 HG2 PRO A 31 15.170 -1.052 -10.600 1.00 1.00 H new ATOM 0 HG3 PRO A 31 13.438 -1.264 -10.437 1.00 1.00 H new ATOM 0 HD2 PRO A 31 15.019 1.318 -10.596 1.00 1.00 H new ATOM 0 HD3 PRO A 31 13.443 0.956 -11.271 1.00 1.00 H new ATOM 524 N TYR A 32 15.439 1.465 -6.959 1.00 1.00 N ATOM 525 CA TYR A 32 16.166 2.095 -5.848 1.00 1.00 C ATOM 526 C TYR A 32 15.874 1.368 -4.527 1.00 1.00 C ATOM 527 O TYR A 32 14.883 1.654 -3.857 1.00 1.00 O ATOM 528 CB TYR A 32 15.768 3.590 -5.766 1.00 1.00 C ATOM 529 CG TYR A 32 15.811 4.095 -4.335 1.00 1.00 C ATOM 530 CD1 TYR A 32 17.041 4.288 -3.691 1.00 1.00 C ATOM 531 CD2 TYR A 32 14.617 4.357 -3.653 1.00 1.00 C ATOM 532 CE1 TYR A 32 17.072 4.748 -2.369 1.00 1.00 C ATOM 533 CE2 TYR A 32 14.649 4.816 -2.334 1.00 1.00 C ATOM 534 CZ TYR A 32 15.875 5.011 -1.690 1.00 1.00 C ATOM 535 OH TYR A 32 15.904 5.465 -0.389 1.00 1.00 O ATOM 0 H TYR A 32 15.955 1.431 -7.838 1.00 1.00 H new ATOM 0 HA TYR A 32 17.239 2.023 -6.027 1.00 1.00 H new ATOM 0 HB2 TYR A 32 16.443 4.183 -6.383 1.00 1.00 H new ATOM 0 HB3 TYR A 32 14.765 3.724 -6.171 1.00 1.00 H new ATOM 0 HD1 TYR A 32 17.963 4.082 -4.214 1.00 1.00 H new ATOM 0 HD2 TYR A 32 13.669 4.204 -4.148 1.00 1.00 H new ATOM 0 HE1 TYR A 32 18.019 4.900 -1.872 1.00 1.00 H new ATOM 0 HE2 TYR A 32 13.726 5.020 -1.811 1.00 1.00 H new ATOM 0 HH TYR A 32 14.988 5.598 -0.068 1.00 1.00 H new ATOM 545 N ALA A 33 16.749 0.433 -4.156 1.00 1.00 N ATOM 546 CA ALA A 33 16.575 -0.317 -2.909 1.00 1.00 C ATOM 547 C ALA A 33 17.927 -0.695 -2.311 1.00 1.00 C ATOM 548 O ALA A 33 18.340 -1.852 -2.391 1.00 1.00 O ATOM 549 CB ALA A 33 15.772 -1.593 -3.167 1.00 1.00 C ATOM 0 H ALA A 33 17.577 0.178 -4.694 1.00 1.00 H new ATOM 0 HA ALA A 33 16.038 0.321 -2.207 1.00 1.00 H new ATOM 0 HB1 ALA A 33 15.650 -2.141 -2.233 1.00 1.00 H new ATOM 0 HB2 ALA A 33 14.792 -1.332 -3.565 1.00 1.00 H new ATOM 0 HB3 ALA A 33 16.302 -2.217 -3.887 1.00 1.00 H new ATOM 555 N PRO A 34 18.622 0.238 -1.707 1.00 1.00 N ATOM 556 CA PRO A 34 19.944 -0.051 -1.083 1.00 1.00 C ATOM 557 C PRO A 34 19.837 -1.212 -0.101 1.00 1.00 C ATOM 558 O PRO A 34 19.314 -1.060 1.001 1.00 1.00 O ATOM 559 CB PRO A 34 20.311 1.263 -0.368 1.00 1.00 C ATOM 560 CG PRO A 34 19.532 2.321 -1.082 1.00 1.00 C ATOM 561 CD PRO A 34 18.239 1.652 -1.556 1.00 1.00 C ATOM 0 HA PRO A 34 20.700 -0.351 -1.808 1.00 1.00 H new ATOM 0 HB2 PRO A 34 20.048 1.224 0.689 1.00 1.00 H new ATOM 0 HB3 PRO A 34 21.382 1.457 -0.423 1.00 1.00 H new ATOM 0 HG2 PRO A 34 19.316 3.159 -0.420 1.00 1.00 H new ATOM 0 HG3 PRO A 34 20.097 2.718 -1.925 1.00 1.00 H new ATOM 0 HD2 PRO A 34 17.434 1.775 -0.832 1.00 1.00 H new ATOM 0 HD3 PRO A 34 17.889 2.076 -2.497 1.00 1.00 H new ATOM 569 N ALA A 35 20.338 -2.374 -0.515 1.00 1.00 N ATOM 570 CA ALA A 35 20.297 -3.574 0.335 1.00 1.00 C ATOM 571 C ALA A 35 21.703 -3.960 0.769 1.00 1.00 C ATOM 572 O ALA A 35 21.985 -4.030 1.964 1.00 1.00 O ATOM 573 CB ALA A 35 19.652 -4.750 -0.415 1.00 1.00 C ATOM 0 H ALA A 35 20.775 -2.515 -1.426 1.00 1.00 H new ATOM 0 HA ALA A 35 19.697 -3.345 1.215 1.00 1.00 H new ATOM 0 HB1 ALA A 35 19.632 -5.627 0.232 1.00 1.00 H new ATOM 0 HB2 ALA A 35 18.634 -4.485 -0.699 1.00 1.00 H new ATOM 0 HB3 ALA A 35 20.232 -4.973 -1.310 1.00 1.00 H new ATOM 579 N ARG A 36 22.581 -4.183 -0.215 1.00 1.00 N ATOM 580 CA ARG A 36 23.986 -4.556 0.040 1.00 1.00 C ATOM 581 C ARG A 36 24.141 -5.364 1.331 1.00 1.00 C ATOM 582 O ARG A 36 23.179 -5.936 1.840 1.00 1.00 O ATOM 583 CB ARG A 36 24.895 -3.303 0.056 1.00 1.00 C ATOM 584 CG ARG A 36 24.485 -2.280 1.148 1.00 1.00 C ATOM 585 CD ARG A 36 25.067 -2.666 2.526 1.00 1.00 C ATOM 586 NE ARG A 36 24.131 -3.523 3.254 1.00 1.00 N ATOM 587 CZ ARG A 36 23.185 -3.006 4.038 1.00 1.00 C ATOM 588 NH1 ARG A 36 22.360 -3.792 4.669 1.00 1.00 N ATOM 589 NH2 ARG A 36 23.076 -1.711 4.162 1.00 1.00 N ATOM 0 H ARG A 36 22.345 -4.112 -1.205 1.00 1.00 H new ATOM 0 HA ARG A 36 24.304 -5.200 -0.780 1.00 1.00 H new ATOM 0 HB2 ARG A 36 25.928 -3.610 0.221 1.00 1.00 H new ATOM 0 HB3 ARG A 36 24.858 -2.820 -0.921 1.00 1.00 H new ATOM 0 HG2 ARG A 36 24.835 -1.286 0.868 1.00 1.00 H new ATOM 0 HG3 ARG A 36 23.398 -2.229 1.211 1.00 1.00 H new ATOM 0 HD2 ARG A 36 26.017 -3.184 2.394 1.00 1.00 H new ATOM 0 HD3 ARG A 36 25.272 -1.766 3.106 1.00 1.00 H new ATOM 0 HE ARG A 36 24.204 -4.536 3.160 1.00 1.00 H new ATOM 0 HH11 ARG A 36 22.438 -4.804 4.563 1.00 1.00 H new ATOM 0 HH12 ARG A 36 21.636 -3.396 5.269 1.00 1.00 H new ATOM 0 HH21 ARG A 36 23.715 -1.095 3.659 1.00 1.00 H new ATOM 0 HH22 ARG A 36 22.352 -1.315 4.762 1.00 1.00 H new ATOM 603 N ASP A 37 25.369 -5.432 1.854 1.00 1.00 N ATOM 604 CA ASP A 37 25.639 -6.180 3.081 1.00 1.00 C ATOM 605 C ASP A 37 26.554 -5.369 3.994 1.00 1.00 C ATOM 606 O ASP A 37 26.186 -4.294 4.468 1.00 1.00 O ATOM 607 CB ASP A 37 26.300 -7.517 2.733 1.00 1.00 C ATOM 608 CG ASP A 37 26.476 -8.359 3.993 1.00 1.00 C ATOM 609 OD1 ASP A 37 27.610 -8.661 4.325 1.00 1.00 O ATOM 610 OD2 ASP A 37 25.474 -8.690 4.605 1.00 1.00 O ATOM 0 H ASP A 37 26.188 -4.979 1.447 1.00 1.00 H new ATOM 0 HA ASP A 37 24.700 -6.369 3.600 1.00 1.00 H new ATOM 0 HB2 ASP A 37 25.689 -8.056 2.009 1.00 1.00 H new ATOM 0 HB3 ASP A 37 27.269 -7.342 2.265 1.00 1.00 H new ATOM 615 N PHE A 38 27.748 -5.887 4.227 1.00 1.00 N ATOM 616 CA PHE A 38 28.724 -5.206 5.070 1.00 1.00 C ATOM 617 C PHE A 38 30.044 -5.976 5.044 1.00 1.00 C ATOM 618 O PHE A 38 30.880 -5.839 5.937 1.00 1.00 O ATOM 619 CB PHE A 38 28.180 -5.080 6.520 1.00 1.00 C ATOM 620 CG PHE A 38 28.177 -3.626 6.969 1.00 1.00 C ATOM 621 CD1 PHE A 38 26.968 -2.926 7.074 1.00 1.00 C ATOM 622 CD2 PHE A 38 29.386 -2.984 7.277 1.00 1.00 C ATOM 623 CE1 PHE A 38 26.968 -1.586 7.481 1.00 1.00 C ATOM 624 CE2 PHE A 38 29.383 -1.646 7.686 1.00 1.00 C ATOM 625 CZ PHE A 38 28.175 -0.948 7.788 1.00 1.00 C ATOM 0 H PHE A 38 28.068 -6.777 3.845 1.00 1.00 H new ATOM 0 HA PHE A 38 28.900 -4.200 4.688 1.00 1.00 H new ATOM 0 HB2 PHE A 38 27.169 -5.483 6.571 1.00 1.00 H new ATOM 0 HB3 PHE A 38 28.794 -5.674 7.197 1.00 1.00 H new ATOM 0 HD1 PHE A 38 26.036 -3.420 6.841 1.00 1.00 H new ATOM 0 HD2 PHE A 38 30.319 -3.523 7.198 1.00 1.00 H new ATOM 0 HE1 PHE A 38 26.036 -1.045 7.558 1.00 1.00 H new ATOM 0 HE2 PHE A 38 30.314 -1.152 7.923 1.00 1.00 H new ATOM 0 HZ PHE A 38 28.174 0.085 8.104 1.00 1.00 H new ATOM 635 N ALA A 39 30.213 -6.777 4.004 1.00 1.00 N ATOM 636 CA ALA A 39 31.430 -7.572 3.835 1.00 1.00 C ATOM 637 C ALA A 39 31.855 -8.235 5.144 1.00 1.00 C ATOM 638 O ALA A 39 33.034 -8.530 5.336 1.00 1.00 O ATOM 639 CB ALA A 39 32.560 -6.678 3.332 1.00 1.00 C ATOM 0 H ALA A 39 29.525 -6.897 3.261 1.00 1.00 H new ATOM 0 HA ALA A 39 31.219 -8.357 3.109 1.00 1.00 H new ATOM 0 HB1 ALA A 39 33.465 -7.272 3.207 1.00 1.00 H new ATOM 0 HB2 ALA A 39 32.278 -6.239 2.375 1.00 1.00 H new ATOM 0 HB3 ALA A 39 32.744 -5.883 4.055 1.00 1.00 H new ATOM 645 N ALA A 40 30.896 -8.459 6.044 1.00 1.00 N ATOM 646 CA ALA A 40 31.188 -9.085 7.342 1.00 1.00 C ATOM 647 C ALA A 40 31.625 -8.008 8.328 1.00 1.00 C ATOM 648 O ALA A 40 32.653 -8.129 8.994 1.00 1.00 O ATOM 649 CB ALA A 40 32.282 -10.168 7.201 1.00 1.00 C ATOM 0 H ALA A 40 29.915 -8.219 5.903 1.00 1.00 H new ATOM 0 HA ALA A 40 30.287 -9.574 7.712 1.00 1.00 H new ATOM 0 HB1 ALA A 40 32.479 -10.615 8.175 1.00 1.00 H new ATOM 0 HB2 ALA A 40 31.943 -10.939 6.509 1.00 1.00 H new ATOM 0 HB3 ALA A 40 33.196 -9.714 6.819 1.00 1.00 H new