USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 2 ASN : amide:sc= 0.065 K(o=0.95,f=-2.7!) USER MOD Set 1.2: A 11 THR OG1 : rot -76:sc= 0.881 USER MOD Single : A 1 MET CE :methyl -131:sc= -3.11! (180deg=-3.5!) USER MOD Single : A 1 MET N :NH3+ 157:sc= 2.37 (180deg=1.63) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN :FLIP amide:sc= -0.455 F(o=-2.9!,f=-0.45) USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= -0.53! (180deg=-1.59!) USER MOD Single : A 10 SER OG : rot 63:sc= 0.321 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0015 USER MOD Single : A 19 ASN : amide:sc= -0.252! C(o=-0.25!,f=-7.1!) USER MOD Single : A 21 THR OG1 : rot -139:sc= -1.15 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -174:sc=-0.00186 (180deg=-0.0749) USER MOD Single : A 31 GLN : amide:sc= -1.47 K(o=-1.5,f=-3.6) USER MOD Single : A 34 TYR OH : rot 75:sc= 0.198 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 ASN :FLIP amide:sc= -2 F(o=-5.8!,f=-2) USER MOD Single : A 52 THR OG1 : rot 77:sc= 0.351 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.625 -10.916 -1.992 1.00 14.31 N ATOM 2 CA MET A 1 -2.515 -10.318 -1.200 1.00 33.42 C ATOM 3 C MET A 1 -2.964 -9.048 -0.460 1.00 41.54 C ATOM 4 O MET A 1 -3.681 -8.212 -1.011 1.00 62.10 O ATOM 5 CB MET A 1 -1.313 -9.995 -2.104 1.00 21.40 C ATOM 6 CG MET A 1 -1.606 -8.981 -3.201 1.00 4.21 C ATOM 7 SD MET A 1 -0.129 -8.447 -4.090 1.00 44.11 S ATOM 8 CE MET A 1 0.422 -9.980 -4.831 1.00 51.12 C ATOM 0 H1 MET A 1 -3.230 -11.502 -2.755 1.00 14.31 H new ATOM 0 H2 MET A 1 -4.215 -11.507 -1.372 1.00 14.31 H new ATOM 0 H3 MET A 1 -4.206 -10.158 -2.403 1.00 14.31 H new ATOM 0 HA MET A 1 -2.217 -11.057 -0.457 1.00 33.42 H new ATOM 0 HB2 MET A 1 -0.499 -9.617 -1.485 1.00 21.40 H new ATOM 0 HB3 MET A 1 -0.961 -10.918 -2.564 1.00 21.40 H new ATOM 0 HG2 MET A 1 -2.311 -9.416 -3.909 1.00 4.21 H new ATOM 0 HG3 MET A 1 -2.092 -8.110 -2.761 1.00 4.21 H new ATOM 0 HE1 MET A 1 1.486 -10.117 -4.636 1.00 51.12 H new ATOM 0 HE2 MET A 1 -0.136 -10.813 -4.402 1.00 51.12 H new ATOM 0 HE3 MET A 1 0.252 -9.946 -5.907 1.00 51.12 H new ATOM 20 N ASN A 2 -2.555 -8.919 0.800 1.00 12.21 N ATOM 21 CA ASN A 2 -2.818 -7.707 1.587 1.00 34.53 C ATOM 22 C ASN A 2 -1.739 -6.641 1.327 1.00 65.32 C ATOM 23 O ASN A 2 -0.590 -6.795 1.744 1.00 1.53 O ATOM 24 CB ASN A 2 -2.864 -8.042 3.083 1.00 52.20 C ATOM 25 CG ASN A 2 -3.895 -9.107 3.412 1.00 21.13 C ATOM 26 OD1 ASN A 2 -4.905 -9.244 2.733 1.00 35.12 O ATOM 27 ND2 ASN A 2 -3.654 -9.866 4.458 1.00 53.52 N ATOM 0 H ASN A 2 -2.038 -9.640 1.303 1.00 12.21 H new ATOM 0 HA ASN A 2 -3.785 -7.308 1.279 1.00 34.53 H new ATOM 0 HB2 ASN A 2 -1.880 -8.382 3.406 1.00 52.20 H new ATOM 0 HB3 ASN A 2 -3.089 -7.137 3.647 1.00 52.20 H new ATOM 0 HD21 ASN A 2 -4.318 -10.594 4.724 1.00 53.52 H new ATOM 0 HD22 ASN A 2 -2.803 -9.727 5.004 1.00 53.52 H new ATOM 34 N LEU A 3 -2.102 -5.575 0.624 1.00 32.13 N ATOM 35 CA LEU A 3 -1.153 -4.502 0.306 1.00 63.34 C ATOM 36 C LEU A 3 -1.592 -3.161 0.901 1.00 20.00 C ATOM 37 O LEU A 3 -2.617 -2.597 0.509 1.00 4.43 O ATOM 38 CB LEU A 3 -1.000 -4.353 -1.212 1.00 41.20 C ATOM 39 CG LEU A 3 -0.474 -5.590 -1.953 1.00 33.32 C ATOM 40 CD1 LEU A 3 -0.275 -5.285 -3.438 1.00 24.11 C ATOM 41 CD2 LEU A 3 0.821 -6.089 -1.319 1.00 42.02 C ATOM 0 H LEU A 3 -3.044 -5.426 0.261 1.00 32.13 H new ATOM 0 HA LEU A 3 -0.196 -4.779 0.748 1.00 63.34 H new ATOM 0 HB2 LEU A 3 -1.970 -4.086 -1.632 1.00 41.20 H new ATOM 0 HB3 LEU A 3 -0.326 -3.520 -1.411 1.00 41.20 H new ATOM 0 HG LEU A 3 -1.217 -6.383 -1.868 1.00 33.32 H new ATOM 0 HD11 LEU A 3 0.098 -6.175 -3.945 1.00 24.11 H new ATOM 0 HD12 LEU A 3 -1.226 -4.988 -3.879 1.00 24.11 H new ATOM 0 HD13 LEU A 3 0.445 -4.475 -3.550 1.00 24.11 H new ATOM 0 HD21 LEU A 3 1.176 -6.966 -1.860 1.00 42.02 H new ATOM 0 HD22 LEU A 3 1.575 -5.304 -1.366 1.00 42.02 H new ATOM 0 HD23 LEU A 3 0.638 -6.354 -0.278 1.00 42.02 H new ATOM 53 N THR A 4 -0.816 -2.657 1.850 1.00 24.33 N ATOM 54 CA THR A 4 -1.067 -1.340 2.433 1.00 41.20 C ATOM 55 C THR A 4 -0.634 -0.231 1.466 1.00 60.41 C ATOM 56 O THR A 4 0.549 0.080 1.351 1.00 70.14 O ATOM 57 CB THR A 4 -0.328 -1.173 3.786 1.00 32.12 C ATOM 58 OG1 THR A 4 -0.690 -2.240 4.681 1.00 63.12 O ATOM 59 CG2 THR A 4 -0.657 0.166 4.439 1.00 2.44 C ATOM 0 H THR A 4 -0.004 -3.139 2.236 1.00 24.33 H new ATOM 0 HA THR A 4 -2.139 -1.259 2.614 1.00 41.20 H new ATOM 0 HB THR A 4 0.743 -1.205 3.585 1.00 32.12 H new ATOM 0 HG1 THR A 4 -0.217 -2.128 5.532 1.00 63.12 H new ATOM 0 HG21 THR A 4 -0.123 0.250 5.385 1.00 2.44 H new ATOM 0 HG22 THR A 4 -0.354 0.978 3.777 1.00 2.44 H new ATOM 0 HG23 THR A 4 -1.730 0.228 4.621 1.00 2.44 H new ATOM 67 N VAL A 5 -1.602 0.329 0.743 1.00 70.14 N ATOM 68 CA VAL A 5 -1.331 1.378 -0.248 1.00 34.22 C ATOM 69 C VAL A 5 -1.703 2.766 0.296 1.00 55.14 C ATOM 70 O VAL A 5 -2.852 3.006 0.680 1.00 42.55 O ATOM 71 CB VAL A 5 -2.113 1.119 -1.562 1.00 41.03 C ATOM 72 CG1 VAL A 5 -1.791 2.183 -2.614 1.00 75.53 C ATOM 73 CG2 VAL A 5 -1.813 -0.282 -2.097 1.00 12.51 C ATOM 0 H VAL A 5 -2.587 0.075 0.823 1.00 70.14 H new ATOM 0 HA VAL A 5 -0.261 1.353 -0.457 1.00 34.22 H new ATOM 0 HB VAL A 5 -3.178 1.182 -1.340 1.00 41.03 H new ATOM 0 HG11 VAL A 5 -2.353 1.976 -3.525 1.00 75.53 H new ATOM 0 HG12 VAL A 5 -2.066 3.166 -2.233 1.00 75.53 H new ATOM 0 HG13 VAL A 5 -0.724 2.165 -2.835 1.00 75.53 H new ATOM 0 HG21 VAL A 5 -2.370 -0.446 -3.019 1.00 12.51 H new ATOM 0 HG22 VAL A 5 -0.745 -0.374 -2.297 1.00 12.51 H new ATOM 0 HG23 VAL A 5 -2.109 -1.025 -1.357 1.00 12.51 H new ATOM 83 N ASN A 6 -0.721 3.671 0.337 1.00 12.43 N ATOM 84 CA ASN A 6 -0.916 5.042 0.840 1.00 61.02 C ATOM 85 C ASN A 6 -1.273 5.027 2.334 1.00 2.13 C ATOM 86 O ASN A 6 -1.932 5.940 2.838 1.00 10.45 O ATOM 87 CB ASN A 6 -2.016 5.770 0.055 1.00 52.45 C ATOM 88 CG ASN A 6 -1.831 5.710 -1.450 1.00 64.01 C ATOM 89 OD1 ASN A 6 -0.599 5.641 -1.913 1.00 73.12 O flip ATOM 90 ND2 ASN A 6 -2.797 5.718 -2.201 1.00 32.44 N flip ATOM 0 H ASN A 6 0.231 3.479 0.024 1.00 12.43 H new ATOM 0 HA ASN A 6 0.023 5.578 0.702 1.00 61.02 H new ATOM 0 HB2 ASN A 6 -2.982 5.335 0.311 1.00 52.45 H new ATOM 0 HB3 ASN A 6 -2.043 6.814 0.368 1.00 52.45 H new ATOM 0 HD21 ASN A 6 -3.741 5.772 -1.818 1.00 32.44 H new ATOM 0 HD22 ASN A 6 -2.659 5.671 -3.210 1.00 32.44 H new ATOM 97 N GLY A 7 -0.827 3.994 3.037 1.00 14.22 N ATOM 98 CA GLY A 7 -1.186 3.834 4.441 1.00 23.44 C ATOM 99 C GLY A 7 -2.521 3.117 4.654 1.00 11.43 C ATOM 100 O GLY A 7 -2.942 2.910 5.790 1.00 13.12 O ATOM 0 H GLY A 7 -0.223 3.262 2.664 1.00 14.22 H new ATOM 0 HA2 GLY A 7 -0.399 3.276 4.947 1.00 23.44 H new ATOM 0 HA3 GLY A 7 -1.232 4.817 4.910 1.00 23.44 H new ATOM 104 N LYS A 8 -3.188 2.729 3.565 1.00 64.55 N ATOM 105 CA LYS A 8 -4.463 2.001 3.661 1.00 24.44 C ATOM 106 C LYS A 8 -4.278 0.503 3.349 1.00 10.43 C ATOM 107 O LYS A 8 -4.017 0.130 2.200 1.00 60.10 O ATOM 108 CB LYS A 8 -5.520 2.584 2.707 1.00 15.52 C ATOM 109 CG LYS A 8 -5.918 4.032 3.009 1.00 21.31 C ATOM 110 CD LYS A 8 -5.067 5.055 2.252 1.00 20.33 C ATOM 111 CE LYS A 8 -5.515 5.234 0.798 1.00 73.12 C ATOM 112 NZ LYS A 8 -5.275 4.025 -0.038 1.00 12.00 N ATOM 0 H LYS A 8 -2.872 2.903 2.611 1.00 64.55 H new ATOM 0 HA LYS A 8 -4.810 2.115 4.688 1.00 24.44 H new ATOM 0 HB2 LYS A 8 -5.140 2.530 1.687 1.00 15.52 H new ATOM 0 HB3 LYS A 8 -6.412 1.959 2.748 1.00 15.52 H new ATOM 0 HG2 LYS A 8 -6.967 4.177 2.750 1.00 21.31 H new ATOM 0 HG3 LYS A 8 -5.827 4.213 4.080 1.00 21.31 H new ATOM 0 HD2 LYS A 8 -5.118 6.015 2.765 1.00 20.33 H new ATOM 0 HD3 LYS A 8 -4.024 4.739 2.271 1.00 20.33 H new ATOM 0 HE2 LYS A 8 -6.577 5.478 0.778 1.00 73.12 H new ATOM 0 HE3 LYS A 8 -4.986 6.081 0.362 1.00 73.12 H new ATOM 0 HZ1 LYS A 8 -5.270 4.293 -1.043 1.00 12.00 H new ATOM 0 HZ2 LYS A 8 -4.357 3.606 0.213 1.00 12.00 H new ATOM 0 HZ3 LYS A 8 -6.030 3.330 0.131 1.00 12.00 H new ATOM 126 N PRO A 9 -4.405 -0.373 4.366 1.00 13.11 N ATOM 127 CA PRO A 9 -4.305 -1.837 4.181 1.00 44.31 C ATOM 128 C PRO A 9 -5.390 -2.379 3.236 1.00 60.51 C ATOM 129 O PRO A 9 -6.556 -2.500 3.615 1.00 14.25 O ATOM 130 CB PRO A 9 -4.487 -2.397 5.605 1.00 0.53 C ATOM 131 CG PRO A 9 -4.182 -1.248 6.507 1.00 41.22 C ATOM 132 CD PRO A 9 -4.652 -0.021 5.775 1.00 13.35 C ATOM 0 HA PRO A 9 -3.361 -2.127 3.721 1.00 44.31 H new ATOM 0 HB2 PRO A 9 -5.502 -2.763 5.760 1.00 0.53 H new ATOM 0 HB3 PRO A 9 -3.815 -3.235 5.790 1.00 0.53 H new ATOM 0 HG2 PRO A 9 -4.694 -1.354 7.463 1.00 41.22 H new ATOM 0 HG3 PRO A 9 -3.115 -1.191 6.722 1.00 41.22 H new ATOM 0 HD2 PRO A 9 -5.706 0.184 5.963 1.00 13.35 H new ATOM 0 HD3 PRO A 9 -4.096 0.867 6.074 1.00 13.35 H new ATOM 140 N SER A 10 -5.004 -2.692 2.002 1.00 30.21 N ATOM 141 CA SER A 10 -5.962 -3.112 0.969 1.00 30.02 C ATOM 142 C SER A 10 -5.812 -4.600 0.622 1.00 5.11 C ATOM 143 O SER A 10 -4.820 -5.014 0.023 1.00 15.25 O ATOM 144 CB SER A 10 -5.773 -2.258 -0.294 1.00 65.02 C ATOM 145 OG SER A 10 -5.859 -0.870 0.012 1.00 23.14 O ATOM 0 H SER A 10 -4.034 -2.664 1.687 1.00 30.21 H new ATOM 0 HA SER A 10 -6.966 -2.965 1.367 1.00 30.02 H new ATOM 0 HB2 SER A 10 -4.804 -2.476 -0.743 1.00 65.02 H new ATOM 0 HB3 SER A 10 -6.532 -2.519 -1.031 1.00 65.02 H new ATOM 0 HG SER A 10 -5.133 -0.624 0.623 1.00 23.14 H new ATOM 151 N THR A 11 -6.803 -5.404 1.005 1.00 22.24 N ATOM 152 CA THR A 11 -6.793 -6.841 0.706 1.00 55.01 C ATOM 153 C THR A 11 -7.304 -7.121 -0.716 1.00 72.40 C ATOM 154 O THR A 11 -8.513 -7.176 -0.955 1.00 43.23 O ATOM 155 CB THR A 11 -7.652 -7.643 1.721 1.00 45.41 C ATOM 156 OG1 THR A 11 -7.116 -7.505 3.047 1.00 42.31 O ATOM 157 CG2 THR A 11 -7.713 -9.123 1.357 1.00 14.12 C ATOM 0 H THR A 11 -7.623 -5.088 1.522 1.00 22.24 H new ATOM 0 HA THR A 11 -5.756 -7.167 0.785 1.00 55.01 H new ATOM 0 HB THR A 11 -8.662 -7.235 1.686 1.00 45.41 H new ATOM 0 HG1 THR A 11 -6.312 -8.059 3.134 1.00 42.31 H new ATOM 0 HG21 THR A 11 -8.322 -9.653 2.089 1.00 14.12 H new ATOM 0 HG22 THR A 11 -8.155 -9.236 0.367 1.00 14.12 H new ATOM 0 HG23 THR A 11 -6.705 -9.539 1.354 1.00 14.12 H new ATOM 165 N VAL A 12 -6.384 -7.278 -1.665 1.00 70.23 N ATOM 166 CA VAL A 12 -6.757 -7.630 -3.040 1.00 55.24 C ATOM 167 C VAL A 12 -6.704 -9.156 -3.249 1.00 11.41 C ATOM 168 O VAL A 12 -5.631 -9.763 -3.339 1.00 72.01 O ATOM 169 CB VAL A 12 -5.882 -6.893 -4.095 1.00 51.22 C ATOM 170 CG1 VAL A 12 -6.193 -5.396 -4.094 1.00 11.42 C ATOM 171 CG2 VAL A 12 -4.393 -7.121 -3.846 1.00 20.34 C ATOM 0 H VAL A 12 -5.381 -7.169 -1.513 1.00 70.23 H new ATOM 0 HA VAL A 12 -7.784 -7.296 -3.189 1.00 55.24 H new ATOM 0 HB VAL A 12 -6.126 -7.307 -5.073 1.00 51.22 H new ATOM 0 HG11 VAL A 12 -5.573 -4.895 -4.837 1.00 11.42 H new ATOM 0 HG12 VAL A 12 -7.245 -5.243 -4.336 1.00 11.42 H new ATOM 0 HG13 VAL A 12 -5.984 -4.982 -3.108 1.00 11.42 H new ATOM 0 HG21 VAL A 12 -3.813 -6.592 -4.602 1.00 20.34 H new ATOM 0 HG22 VAL A 12 -4.128 -6.747 -2.857 1.00 20.34 H new ATOM 0 HG23 VAL A 12 -4.174 -8.187 -3.901 1.00 20.34 H new ATOM 181 N ASP A 13 -7.886 -9.764 -3.293 1.00 71.05 N ATOM 182 CA ASP A 13 -8.030 -11.217 -3.420 1.00 11.40 C ATOM 183 C ASP A 13 -7.674 -11.696 -4.843 1.00 45.20 C ATOM 184 O ASP A 13 -7.876 -10.976 -5.822 1.00 64.21 O ATOM 185 CB ASP A 13 -9.476 -11.602 -3.054 1.00 14.34 C ATOM 186 CG ASP A 13 -9.739 -13.101 -3.044 1.00 33.53 C ATOM 187 OD1 ASP A 13 -8.774 -13.886 -2.942 1.00 41.34 O ATOM 188 OD2 ASP A 13 -10.922 -13.495 -3.119 1.00 41.34 O ATOM 0 H ASP A 13 -8.774 -9.265 -3.242 1.00 71.05 H new ATOM 0 HA ASP A 13 -7.335 -11.708 -2.739 1.00 11.40 H new ATOM 0 HB2 ASP A 13 -9.710 -11.197 -2.069 1.00 14.34 H new ATOM 0 HB3 ASP A 13 -10.156 -11.130 -3.763 1.00 14.34 H new ATOM 193 N GLY A 14 -7.125 -12.905 -4.947 1.00 24.22 N ATOM 194 CA GLY A 14 -6.780 -13.477 -6.247 1.00 62.23 C ATOM 195 C GLY A 14 -5.312 -13.295 -6.630 1.00 63.33 C ATOM 196 O GLY A 14 -4.828 -13.920 -7.575 1.00 22.21 O ATOM 0 H GLY A 14 -6.910 -13.505 -4.151 1.00 24.22 H new ATOM 0 HA2 GLY A 14 -7.015 -14.541 -6.239 1.00 62.23 H new ATOM 0 HA3 GLY A 14 -7.405 -13.018 -7.013 1.00 62.23 H new ATOM 200 N ALA A 15 -4.601 -12.440 -5.902 1.00 42.50 N ATOM 201 CA ALA A 15 -3.190 -12.155 -6.197 1.00 12.12 C ATOM 202 C ALA A 15 -2.247 -12.755 -5.140 1.00 11.22 C ATOM 203 O ALA A 15 -2.317 -12.403 -3.958 1.00 11.35 O ATOM 204 CB ALA A 15 -2.976 -10.649 -6.309 1.00 35.44 C ATOM 0 H ALA A 15 -4.974 -11.929 -5.102 1.00 42.50 H new ATOM 0 HA ALA A 15 -2.948 -12.627 -7.149 1.00 12.12 H new ATOM 0 HB1 ALA A 15 -1.928 -10.446 -6.528 1.00 35.44 H new ATOM 0 HB2 ALA A 15 -3.598 -10.252 -7.111 1.00 35.44 H new ATOM 0 HB3 ALA A 15 -3.249 -10.172 -5.368 1.00 35.44 H new ATOM 210 N GLU A 16 -1.361 -13.651 -5.581 1.00 43.24 N ATOM 211 CA GLU A 16 -0.385 -14.310 -4.696 1.00 52.21 C ATOM 212 C GLU A 16 0.826 -13.407 -4.390 1.00 22.23 C ATOM 213 O GLU A 16 0.954 -12.877 -3.286 1.00 61.44 O ATOM 214 CB GLU A 16 0.082 -15.630 -5.336 1.00 33.13 C ATOM 215 CG GLU A 16 1.290 -16.286 -4.661 1.00 73.51 C ATOM 216 CD GLU A 16 1.039 -16.678 -3.214 1.00 72.43 C ATOM 217 OE1 GLU A 16 0.362 -17.701 -2.980 1.00 64.12 O ATOM 218 OE2 GLU A 16 1.528 -15.973 -2.305 1.00 24.32 O ATOM 0 H GLU A 16 -1.296 -13.942 -6.556 1.00 43.24 H new ATOM 0 HA GLU A 16 -0.880 -14.514 -3.747 1.00 52.21 H new ATOM 0 HB2 GLU A 16 -0.749 -16.335 -5.325 1.00 33.13 H new ATOM 0 HB3 GLU A 16 0.327 -15.443 -6.382 1.00 33.13 H new ATOM 0 HG2 GLU A 16 1.573 -17.174 -5.226 1.00 73.51 H new ATOM 0 HG3 GLU A 16 2.136 -15.599 -4.701 1.00 73.51 H new ATOM 225 N SER A 17 1.711 -13.237 -5.376 1.00 23.24 N ATOM 226 CA SER A 17 2.932 -12.431 -5.205 1.00 32.25 C ATOM 227 C SER A 17 3.531 -12.062 -6.563 1.00 21.35 C ATOM 228 O SER A 17 3.626 -12.908 -7.454 1.00 34.53 O ATOM 229 CB SER A 17 3.974 -13.195 -4.372 1.00 42.33 C ATOM 230 OG SER A 17 4.371 -14.404 -5.007 1.00 5.20 O ATOM 0 H SER A 17 1.608 -13.646 -6.305 1.00 23.24 H new ATOM 0 HA SER A 17 2.658 -11.517 -4.679 1.00 32.25 H new ATOM 0 HB2 SER A 17 4.848 -12.563 -4.214 1.00 42.33 H new ATOM 0 HB3 SER A 17 3.561 -13.419 -3.389 1.00 42.33 H new ATOM 0 HG SER A 17 5.035 -14.863 -4.451 1.00 5.20 H new ATOM 236 N LEU A 18 3.935 -10.806 -6.720 1.00 14.33 N ATOM 237 CA LEU A 18 4.483 -10.321 -7.991 1.00 12.13 C ATOM 238 C LEU A 18 5.534 -9.215 -7.780 1.00 12.20 C ATOM 239 O LEU A 18 5.554 -8.552 -6.747 1.00 0.32 O ATOM 240 CB LEU A 18 3.337 -9.833 -8.904 1.00 31.54 C ATOM 241 CG LEU A 18 2.217 -9.011 -8.226 1.00 73.40 C ATOM 242 CD1 LEU A 18 2.730 -7.670 -7.706 1.00 63.31 C ATOM 243 CD2 LEU A 18 1.055 -8.798 -9.192 1.00 61.50 C ATOM 0 H LEU A 18 3.895 -10.101 -5.984 1.00 14.33 H new ATOM 0 HA LEU A 18 4.995 -11.151 -8.478 1.00 12.13 H new ATOM 0 HB2 LEU A 18 3.770 -9.228 -9.701 1.00 31.54 H new ATOM 0 HB3 LEU A 18 2.883 -10.704 -9.376 1.00 31.54 H new ATOM 0 HG LEU A 18 1.866 -9.582 -7.367 1.00 73.40 H new ATOM 0 HD11 LEU A 18 1.911 -7.124 -7.237 1.00 63.31 H new ATOM 0 HD12 LEU A 18 3.518 -7.841 -6.973 1.00 63.31 H new ATOM 0 HD13 LEU A 18 3.127 -7.086 -8.536 1.00 63.31 H new ATOM 0 HD21 LEU A 18 0.274 -8.218 -8.700 1.00 61.50 H new ATOM 0 HD22 LEU A 18 1.407 -8.260 -10.072 1.00 61.50 H new ATOM 0 HD23 LEU A 18 0.652 -9.764 -9.495 1.00 61.50 H new ATOM 255 N ASN A 19 6.417 -9.033 -8.761 1.00 44.01 N ATOM 256 CA ASN A 19 7.440 -7.977 -8.699 1.00 3.15 C ATOM 257 C ASN A 19 6.809 -6.593 -8.899 1.00 61.12 C ATOM 258 O ASN A 19 5.644 -6.486 -9.283 1.00 33.35 O ATOM 259 CB ASN A 19 8.508 -8.185 -9.785 1.00 24.20 C ATOM 260 CG ASN A 19 8.985 -9.619 -9.889 1.00 43.02 C ATOM 261 OD1 ASN A 19 8.248 -10.559 -9.613 1.00 3.50 O ATOM 262 ND2 ASN A 19 10.220 -9.800 -10.290 1.00 31.14 N ATOM 0 H ASN A 19 6.449 -9.599 -9.609 1.00 44.01 H new ATOM 0 HA ASN A 19 7.902 -8.032 -7.713 1.00 3.15 H new ATOM 0 HB2 ASN A 19 8.103 -7.873 -10.748 1.00 24.20 H new ATOM 0 HB3 ASN A 19 9.361 -7.540 -9.574 1.00 24.20 H new ATOM 0 HD21 ASN A 19 10.594 -10.745 -10.380 1.00 31.14 H new ATOM 0 HD22 ASN A 19 10.807 -8.996 -10.512 1.00 31.14 H new ATOM 269 N VAL A 20 7.578 -5.535 -8.666 1.00 53.22 N ATOM 270 CA VAL A 20 7.112 -4.181 -8.987 1.00 32.13 C ATOM 271 C VAL A 20 6.862 -4.056 -10.501 1.00 24.14 C ATOM 272 O VAL A 20 5.871 -3.464 -10.929 1.00 74.24 O ATOM 273 CB VAL A 20 8.123 -3.103 -8.530 1.00 61.24 C ATOM 274 CG1 VAL A 20 7.620 -1.699 -8.863 1.00 71.41 C ATOM 275 CG2 VAL A 20 8.406 -3.236 -7.036 1.00 70.42 C ATOM 0 H VAL A 20 8.514 -5.581 -8.262 1.00 53.22 H new ATOM 0 HA VAL A 20 6.180 -4.014 -8.446 1.00 32.13 H new ATOM 0 HB VAL A 20 9.054 -3.260 -9.074 1.00 61.24 H new ATOM 0 HG11 VAL A 20 8.351 -0.962 -8.530 1.00 71.41 H new ATOM 0 HG12 VAL A 20 7.479 -1.609 -9.940 1.00 71.41 H new ATOM 0 HG13 VAL A 20 6.671 -1.523 -8.357 1.00 71.41 H new ATOM 0 HG21 VAL A 20 9.119 -2.470 -6.731 1.00 70.42 H new ATOM 0 HG22 VAL A 20 7.478 -3.111 -6.477 1.00 70.42 H new ATOM 0 HG23 VAL A 20 8.823 -4.222 -6.831 1.00 70.42 H new ATOM 285 N THR A 21 7.757 -4.636 -11.304 1.00 44.42 N ATOM 286 CA THR A 21 7.549 -4.733 -12.757 1.00 11.32 C ATOM 287 C THR A 21 6.199 -5.392 -13.066 1.00 72.24 C ATOM 288 O THR A 21 5.376 -4.846 -13.803 1.00 25.20 O ATOM 289 CB THR A 21 8.668 -5.561 -13.445 1.00 74.11 C ATOM 290 OG1 THR A 21 9.952 -4.975 -13.185 1.00 31.11 O ATOM 291 CG2 THR A 21 8.448 -5.655 -14.956 1.00 51.51 C ATOM 0 H THR A 21 8.632 -5.046 -10.977 1.00 44.42 H new ATOM 0 HA THR A 21 7.570 -3.715 -13.146 1.00 11.32 H new ATOM 0 HB THR A 21 8.633 -6.568 -13.029 1.00 74.11 H new ATOM 0 HG1 THR A 21 10.496 -5.004 -14.000 1.00 31.11 H new ATOM 0 HG21 THR A 21 9.250 -6.241 -15.405 1.00 51.51 H new ATOM 0 HG22 THR A 21 7.491 -6.137 -15.155 1.00 51.51 H new ATOM 0 HG23 THR A 21 8.446 -4.654 -15.386 1.00 51.51 H new ATOM 299 N GLU A 22 5.973 -6.569 -12.477 1.00 30.24 N ATOM 300 CA GLU A 22 4.715 -7.302 -12.664 1.00 63.53 C ATOM 301 C GLU A 22 3.501 -6.504 -12.154 1.00 10.23 C ATOM 302 O GLU A 22 2.412 -6.590 -12.719 1.00 43.54 O ATOM 303 CB GLU A 22 4.793 -8.660 -11.954 1.00 73.23 C ATOM 304 CG GLU A 22 5.924 -9.557 -12.451 1.00 53.13 C ATOM 305 CD GLU A 22 5.783 -9.921 -13.919 1.00 63.11 C ATOM 306 OE1 GLU A 22 6.200 -9.120 -14.779 1.00 54.24 O ATOM 307 OE2 GLU A 22 5.254 -11.012 -14.222 1.00 74.12 O ATOM 0 H GLU A 22 6.644 -7.036 -11.866 1.00 30.24 H new ATOM 0 HA GLU A 22 4.576 -7.456 -13.734 1.00 63.53 H new ATOM 0 HB2 GLU A 22 4.919 -8.492 -10.884 1.00 73.23 H new ATOM 0 HB3 GLU A 22 3.845 -9.182 -12.085 1.00 73.23 H new ATOM 0 HG2 GLU A 22 6.877 -9.052 -12.296 1.00 53.13 H new ATOM 0 HG3 GLU A 22 5.947 -10.470 -11.855 1.00 53.13 H new ATOM 314 N LEU A 23 3.695 -5.728 -11.091 1.00 40.01 N ATOM 315 CA LEU A 23 2.623 -4.893 -10.531 1.00 23.12 C ATOM 316 C LEU A 23 2.151 -3.841 -11.548 1.00 51.13 C ATOM 317 O LEU A 23 0.969 -3.775 -11.890 1.00 43.42 O ATOM 318 CB LEU A 23 3.104 -4.207 -9.245 1.00 54.43 C ATOM 319 CG LEU A 23 2.054 -3.340 -8.525 1.00 75.45 C ATOM 320 CD1 LEU A 23 0.849 -4.180 -8.096 1.00 54.23 C ATOM 321 CD2 LEU A 23 2.675 -2.630 -7.323 1.00 54.41 C ATOM 0 H LEU A 23 4.584 -5.656 -10.596 1.00 40.01 H new ATOM 0 HA LEU A 23 1.778 -5.540 -10.296 1.00 23.12 H new ATOM 0 HB2 LEU A 23 3.453 -4.974 -8.553 1.00 54.43 H new ATOM 0 HB3 LEU A 23 3.963 -3.581 -9.487 1.00 54.43 H new ATOM 0 HG LEU A 23 1.702 -2.583 -9.226 1.00 75.45 H new ATOM 0 HD11 LEU A 23 0.123 -3.543 -7.590 1.00 54.23 H new ATOM 0 HD12 LEU A 23 0.387 -4.629 -8.975 1.00 54.23 H new ATOM 0 HD13 LEU A 23 1.177 -4.967 -7.417 1.00 54.23 H new ATOM 0 HD21 LEU A 23 1.917 -2.023 -6.828 1.00 54.41 H new ATOM 0 HD22 LEU A 23 3.061 -3.371 -6.623 1.00 54.41 H new ATOM 0 HD23 LEU A 23 3.490 -1.990 -7.660 1.00 54.41 H new ATOM 333 N LEU A 24 3.081 -3.024 -12.035 1.00 70.31 N ATOM 334 CA LEU A 24 2.766 -2.027 -13.064 1.00 71.14 C ATOM 335 C LEU A 24 2.288 -2.706 -14.361 1.00 73.31 C ATOM 336 O LEU A 24 1.474 -2.151 -15.100 1.00 75.21 O ATOM 337 CB LEU A 24 3.984 -1.126 -13.340 1.00 2.43 C ATOM 338 CG LEU A 24 4.283 -0.046 -12.278 1.00 23.22 C ATOM 339 CD1 LEU A 24 3.098 0.901 -12.122 1.00 31.52 C ATOM 340 CD2 LEU A 24 4.653 -0.669 -10.935 1.00 54.34 C ATOM 0 H LEU A 24 4.057 -3.029 -11.737 1.00 70.31 H new ATOM 0 HA LEU A 24 1.955 -1.402 -12.691 1.00 71.14 H new ATOM 0 HB2 LEU A 24 4.864 -1.761 -13.442 1.00 2.43 H new ATOM 0 HB3 LEU A 24 3.835 -0.632 -14.300 1.00 2.43 H new ATOM 0 HG LEU A 24 5.142 0.528 -12.625 1.00 23.22 H new ATOM 0 HD11 LEU A 24 3.331 1.654 -11.369 1.00 31.52 H new ATOM 0 HD12 LEU A 24 2.896 1.391 -13.074 1.00 31.52 H new ATOM 0 HD13 LEU A 24 2.219 0.336 -11.811 1.00 31.52 H new ATOM 0 HD21 LEU A 24 4.857 0.120 -10.212 1.00 54.34 H new ATOM 0 HD22 LEU A 24 3.826 -1.283 -10.579 1.00 54.34 H new ATOM 0 HD23 LEU A 24 5.541 -1.290 -11.054 1.00 54.34 H new ATOM 352 N SER A 25 2.792 -3.912 -14.624 1.00 70.54 N ATOM 353 CA SER A 25 2.347 -4.709 -15.778 1.00 72.13 C ATOM 354 C SER A 25 0.884 -5.148 -15.621 1.00 5.22 C ATOM 355 O SER A 25 0.124 -5.181 -16.589 1.00 45.44 O ATOM 356 CB SER A 25 3.242 -5.942 -15.950 1.00 1.03 C ATOM 357 OG SER A 25 2.849 -6.717 -17.073 1.00 63.45 O ATOM 0 H SER A 25 3.509 -4.363 -14.056 1.00 70.54 H new ATOM 0 HA SER A 25 2.423 -4.081 -16.665 1.00 72.13 H new ATOM 0 HB2 SER A 25 4.279 -5.627 -16.069 1.00 1.03 H new ATOM 0 HB3 SER A 25 3.196 -6.555 -15.050 1.00 1.03 H new ATOM 0 HG SER A 25 3.439 -7.495 -17.157 1.00 63.45 H new ATOM 363 N ALA A 26 0.495 -5.479 -14.390 1.00 64.43 N ATOM 364 CA ALA A 26 -0.891 -5.851 -14.084 1.00 32.21 C ATOM 365 C ALA A 26 -1.835 -4.645 -14.226 1.00 63.25 C ATOM 366 O ALA A 26 -2.978 -4.785 -14.666 1.00 71.11 O ATOM 367 CB ALA A 26 -0.984 -6.436 -12.678 1.00 61.54 C ATOM 0 H ALA A 26 1.120 -5.498 -13.584 1.00 64.43 H new ATOM 0 HA ALA A 26 -1.204 -6.609 -14.803 1.00 32.21 H new ATOM 0 HB1 ALA A 26 -2.018 -6.707 -12.465 1.00 61.54 H new ATOM 0 HB2 ALA A 26 -0.355 -7.323 -12.611 1.00 61.54 H new ATOM 0 HB3 ALA A 26 -0.646 -5.696 -11.953 1.00 61.54 H new ATOM 373 N LEU A 27 -1.348 -3.464 -13.839 1.00 0.50 N ATOM 374 CA LEU A 27 -2.103 -2.213 -14.008 1.00 52.34 C ATOM 375 C LEU A 27 -2.128 -1.776 -15.485 1.00 61.44 C ATOM 376 O LEU A 27 -3.069 -1.115 -15.932 1.00 4.34 O ATOM 377 CB LEU A 27 -1.483 -1.101 -13.144 1.00 4.40 C ATOM 378 CG LEU A 27 -1.463 -1.379 -11.631 1.00 42.14 C ATOM 379 CD1 LEU A 27 -0.770 -0.241 -10.883 1.00 73.40 C ATOM 380 CD2 LEU A 27 -2.882 -1.591 -11.102 1.00 2.44 C ATOM 0 H LEU A 27 -0.433 -3.344 -13.405 1.00 0.50 H new ATOM 0 HA LEU A 27 -3.129 -2.391 -13.686 1.00 52.34 H new ATOM 0 HB2 LEU A 27 -0.460 -0.931 -13.479 1.00 4.40 H new ATOM 0 HB3 LEU A 27 -2.034 -0.177 -13.320 1.00 4.40 H new ATOM 0 HG LEU A 27 -0.896 -2.294 -11.459 1.00 42.14 H new ATOM 0 HD11 LEU A 27 -0.766 -0.457 -9.815 1.00 73.40 H new ATOM 0 HD12 LEU A 27 0.256 -0.145 -11.237 1.00 73.40 H new ATOM 0 HD13 LEU A 27 -1.305 0.692 -11.063 1.00 73.40 H new ATOM 0 HD21 LEU A 27 -2.845 -1.786 -10.030 1.00 2.44 H new ATOM 0 HD22 LEU A 27 -3.477 -0.697 -11.288 1.00 2.44 H new ATOM 0 HD23 LEU A 27 -3.337 -2.441 -11.610 1.00 2.44 H new ATOM 392 N LYS A 28 -1.073 -2.147 -16.224 1.00 4.11 N ATOM 393 CA LYS A 28 -0.964 -1.874 -17.669 1.00 2.42 C ATOM 394 C LYS A 28 -0.826 -0.368 -17.967 1.00 34.43 C ATOM 395 O LYS A 28 -0.985 0.071 -19.109 1.00 3.11 O ATOM 396 CB LYS A 28 -2.166 -2.476 -18.420 1.00 13.52 C ATOM 397 CG LYS A 28 -2.383 -3.958 -18.120 1.00 42.42 C ATOM 398 CD LYS A 28 -3.592 -4.532 -18.854 1.00 12.22 C ATOM 399 CE LYS A 28 -3.927 -5.937 -18.364 1.00 23.14 C ATOM 400 NZ LYS A 28 -2.786 -6.877 -18.532 1.00 64.11 N ATOM 0 H LYS A 28 -0.270 -2.645 -15.840 1.00 4.11 H new ATOM 0 HA LYS A 28 -0.052 -2.352 -18.025 1.00 2.42 H new ATOM 0 HB2 LYS A 28 -3.067 -1.923 -18.154 1.00 13.52 H new ATOM 0 HB3 LYS A 28 -2.018 -2.347 -19.492 1.00 13.52 H new ATOM 0 HG2 LYS A 28 -1.491 -4.517 -18.403 1.00 42.42 H new ATOM 0 HG3 LYS A 28 -2.516 -4.092 -17.047 1.00 42.42 H new ATOM 0 HD2 LYS A 28 -4.452 -3.879 -18.707 1.00 12.22 H new ATOM 0 HD3 LYS A 28 -3.391 -4.557 -19.925 1.00 12.22 H new ATOM 0 HE2 LYS A 28 -4.210 -5.895 -17.312 1.00 23.14 H new ATOM 0 HE3 LYS A 28 -4.791 -6.315 -18.911 1.00 23.14 H new ATOM 0 HZ1 LYS A 28 -3.090 -7.840 -18.282 1.00 64.11 H new ATOM 0 HZ2 LYS A 28 -2.466 -6.861 -19.521 1.00 64.11 H new ATOM 0 HZ3 LYS A 28 -2.004 -6.588 -17.910 1.00 64.11 H new ATOM 414 N VAL A 29 -0.494 0.410 -16.938 1.00 23.54 N ATOM 415 CA VAL A 29 -0.316 1.860 -17.080 1.00 31.45 C ATOM 416 C VAL A 29 0.985 2.197 -17.839 1.00 5.22 C ATOM 417 O VAL A 29 2.022 1.563 -17.636 1.00 44.13 O ATOM 418 CB VAL A 29 -0.316 2.558 -15.690 1.00 72.25 C ATOM 419 CG1 VAL A 29 0.841 2.058 -14.824 1.00 74.00 C ATOM 420 CG2 VAL A 29 -0.271 4.080 -15.840 1.00 70.12 C ATOM 0 H VAL A 29 -0.342 0.061 -15.992 1.00 23.54 H new ATOM 0 HA VAL A 29 -1.158 2.234 -17.662 1.00 31.45 H new ATOM 0 HB VAL A 29 -1.247 2.299 -15.186 1.00 72.25 H new ATOM 0 HG11 VAL A 29 0.817 2.563 -13.858 1.00 74.00 H new ATOM 0 HG12 VAL A 29 0.745 0.983 -14.674 1.00 74.00 H new ATOM 0 HG13 VAL A 29 1.787 2.272 -15.322 1.00 74.00 H new ATOM 0 HG21 VAL A 29 -0.272 4.543 -14.853 1.00 70.12 H new ATOM 0 HG22 VAL A 29 0.635 4.366 -16.374 1.00 70.12 H new ATOM 0 HG23 VAL A 29 -1.144 4.416 -16.399 1.00 70.12 H new ATOM 430 N ALA A 30 0.919 3.201 -18.714 1.00 61.33 N ATOM 431 CA ALA A 30 2.063 3.567 -19.565 1.00 73.40 C ATOM 432 C ALA A 30 3.102 4.433 -18.831 1.00 33.33 C ATOM 433 O ALA A 30 4.223 4.595 -19.307 1.00 74.44 O ATOM 434 CB ALA A 30 1.573 4.286 -20.815 1.00 63.54 C ATOM 0 H ALA A 30 0.089 3.777 -18.856 1.00 61.33 H new ATOM 0 HA ALA A 30 2.563 2.639 -19.842 1.00 73.40 H new ATOM 0 HB1 ALA A 30 2.426 4.553 -21.439 1.00 63.54 H new ATOM 0 HB2 ALA A 30 0.906 3.630 -21.374 1.00 63.54 H new ATOM 0 HB3 ALA A 30 1.036 5.190 -20.528 1.00 63.54 H new ATOM 440 N GLN A 31 2.731 4.990 -17.681 1.00 0.51 N ATOM 441 CA GLN A 31 3.639 5.852 -16.905 1.00 4.45 C ATOM 442 C GLN A 31 4.395 5.047 -15.827 1.00 52.22 C ATOM 443 O GLN A 31 4.770 5.589 -14.787 1.00 1.44 O ATOM 444 CB GLN A 31 2.858 7.008 -16.242 1.00 32.31 C ATOM 445 CG GLN A 31 2.040 7.872 -17.207 1.00 50.42 C ATOM 446 CD GLN A 31 0.729 7.221 -17.636 1.00 10.10 C ATOM 447 OE1 GLN A 31 0.664 6.515 -18.637 1.00 54.13 O ATOM 448 NE2 GLN A 31 -0.326 7.456 -16.883 1.00 30.54 N ATOM 0 H GLN A 31 1.810 4.864 -17.260 1.00 0.51 H new ATOM 0 HA GLN A 31 4.370 6.266 -17.600 1.00 4.45 H new ATOM 0 HB2 GLN A 31 2.186 6.590 -15.493 1.00 32.31 H new ATOM 0 HB3 GLN A 31 3.565 7.648 -15.714 1.00 32.31 H new ATOM 0 HG2 GLN A 31 1.824 8.829 -16.733 1.00 50.42 H new ATOM 0 HG3 GLN A 31 2.640 8.083 -18.092 1.00 50.42 H new ATOM 0 HE21 GLN A 31 -0.241 8.047 -16.056 1.00 30.54 H new ATOM 0 HE22 GLN A 31 -1.228 7.047 -17.127 1.00 30.54 H new ATOM 457 N ALA A 32 4.655 3.769 -16.105 1.00 31.14 N ATOM 458 CA ALA A 32 5.299 2.865 -15.136 1.00 34.34 C ATOM 459 C ALA A 32 6.693 3.361 -14.706 1.00 54.43 C ATOM 460 O ALA A 32 7.079 3.236 -13.546 1.00 71.51 O ATOM 461 CB ALA A 32 5.398 1.461 -15.725 1.00 10.20 C ATOM 0 H ALA A 32 4.430 3.329 -16.997 1.00 31.14 H new ATOM 0 HA ALA A 32 4.676 2.847 -14.242 1.00 34.34 H new ATOM 0 HB1 ALA A 32 5.875 0.797 -15.004 1.00 10.20 H new ATOM 0 HB2 ALA A 32 4.399 1.091 -15.953 1.00 10.20 H new ATOM 0 HB3 ALA A 32 5.991 1.491 -16.639 1.00 10.20 H new ATOM 467 N GLU A 33 7.438 3.926 -15.650 1.00 22.11 N ATOM 468 CA GLU A 33 8.778 4.465 -15.374 1.00 52.31 C ATOM 469 C GLU A 33 8.699 5.852 -14.704 1.00 41.12 C ATOM 470 O GLU A 33 9.696 6.375 -14.200 1.00 61.24 O ATOM 471 CB GLU A 33 9.572 4.560 -16.691 1.00 61.44 C ATOM 472 CG GLU A 33 11.023 5.011 -16.523 1.00 71.10 C ATOM 473 CD GLU A 33 11.743 5.184 -17.852 1.00 75.12 C ATOM 474 OE1 GLU A 33 12.252 4.179 -18.393 1.00 42.21 O ATOM 475 OE2 GLU A 33 11.799 6.327 -18.362 1.00 2.53 O ATOM 0 H GLU A 33 7.140 4.026 -16.620 1.00 22.11 H new ATOM 0 HA GLU A 33 9.285 3.791 -14.684 1.00 52.31 H new ATOM 0 HB2 GLU A 33 9.562 3.585 -17.178 1.00 61.44 H new ATOM 0 HB3 GLU A 33 9.063 5.256 -17.358 1.00 61.44 H new ATOM 0 HG2 GLU A 33 11.045 5.954 -15.977 1.00 71.10 H new ATOM 0 HG3 GLU A 33 11.558 4.280 -15.917 1.00 71.10 H new ATOM 482 N TYR A 34 7.502 6.434 -14.684 1.00 13.01 N ATOM 483 CA TYR A 34 7.314 7.818 -14.228 1.00 71.01 C ATOM 484 C TYR A 34 6.362 7.909 -13.027 1.00 65.12 C ATOM 485 O TYR A 34 5.785 8.966 -12.756 1.00 63.22 O ATOM 486 CB TYR A 34 6.783 8.662 -15.394 1.00 3.13 C ATOM 487 CG TYR A 34 7.646 8.549 -16.636 1.00 20.15 C ATOM 488 CD1 TYR A 34 8.864 9.214 -16.725 1.00 1.25 C ATOM 489 CD2 TYR A 34 7.252 7.754 -17.710 1.00 71.22 C ATOM 490 CE1 TYR A 34 9.662 9.091 -17.844 1.00 70.30 C ATOM 491 CE2 TYR A 34 8.045 7.629 -18.833 1.00 43.13 C ATOM 492 CZ TYR A 34 9.250 8.298 -18.894 1.00 41.53 C ATOM 493 OH TYR A 34 10.049 8.171 -20.007 1.00 43.44 O ATOM 0 H TYR A 34 6.642 5.971 -14.978 1.00 13.01 H new ATOM 0 HA TYR A 34 8.279 8.201 -13.896 1.00 71.01 H new ATOM 0 HB2 TYR A 34 5.767 8.347 -15.632 1.00 3.13 H new ATOM 0 HB3 TYR A 34 6.730 9.706 -15.087 1.00 3.13 H new ATOM 0 HD1 TYR A 34 9.191 9.837 -15.905 1.00 1.25 H new ATOM 0 HD2 TYR A 34 6.311 7.227 -17.663 1.00 71.22 H new ATOM 0 HE1 TYR A 34 10.606 9.614 -17.897 1.00 70.30 H new ATOM 0 HE2 TYR A 34 7.724 7.011 -19.659 1.00 43.13 H new ATOM 0 HH TYR A 34 10.808 7.587 -19.800 1.00 43.44 H new ATOM 503 N VAL A 35 6.211 6.802 -12.301 1.00 64.14 N ATOM 504 CA VAL A 35 5.340 6.762 -11.118 1.00 52.15 C ATOM 505 C VAL A 35 6.144 6.621 -9.812 1.00 11.31 C ATOM 506 O VAL A 35 7.058 5.800 -9.711 1.00 11.11 O ATOM 507 CB VAL A 35 4.305 5.604 -11.214 1.00 53.42 C ATOM 508 CG1 VAL A 35 4.995 4.260 -11.433 1.00 10.22 C ATOM 509 CG2 VAL A 35 3.422 5.560 -9.968 1.00 71.05 C ATOM 0 H VAL A 35 6.678 5.919 -12.508 1.00 64.14 H new ATOM 0 HA VAL A 35 4.810 7.714 -11.096 1.00 52.15 H new ATOM 0 HB VAL A 35 3.670 5.798 -12.078 1.00 53.42 H new ATOM 0 HG11 VAL A 35 4.245 3.472 -11.496 1.00 10.22 H new ATOM 0 HG12 VAL A 35 5.567 4.291 -12.360 1.00 10.22 H new ATOM 0 HG13 VAL A 35 5.667 4.056 -10.599 1.00 10.22 H new ATOM 0 HG21 VAL A 35 2.706 4.743 -10.058 1.00 71.05 H new ATOM 0 HG22 VAL A 35 4.044 5.403 -9.087 1.00 71.05 H new ATOM 0 HG23 VAL A 35 2.885 6.503 -9.869 1.00 71.05 H new ATOM 519 N THR A 36 5.802 7.434 -8.811 1.00 51.24 N ATOM 520 CA THR A 36 6.436 7.339 -7.493 1.00 13.42 C ATOM 521 C THR A 36 5.918 6.117 -6.722 1.00 12.44 C ATOM 522 O THR A 36 4.959 6.205 -5.953 1.00 23.21 O ATOM 523 CB THR A 36 6.212 8.618 -6.638 1.00 74.33 C ATOM 524 OG1 THR A 36 6.733 9.772 -7.321 1.00 3.21 O ATOM 525 CG2 THR A 36 6.888 8.501 -5.270 1.00 14.34 C ATOM 0 H THR A 36 5.093 8.163 -8.886 1.00 51.24 H new ATOM 0 HA THR A 36 7.506 7.232 -7.672 1.00 13.42 H new ATOM 0 HB THR A 36 5.138 8.728 -6.490 1.00 74.33 H new ATOM 0 HG1 THR A 36 6.584 10.571 -6.773 1.00 3.21 H new ATOM 0 HG21 THR A 36 6.712 9.412 -4.698 1.00 14.34 H new ATOM 0 HG22 THR A 36 6.474 7.649 -4.731 1.00 14.34 H new ATOM 0 HG23 THR A 36 7.960 8.359 -5.405 1.00 14.34 H new ATOM 533 N VAL A 37 6.521 4.965 -6.986 1.00 42.31 N ATOM 534 CA VAL A 37 6.231 3.749 -6.225 1.00 74.21 C ATOM 535 C VAL A 37 7.310 3.520 -5.153 1.00 45.31 C ATOM 536 O VAL A 37 8.468 3.228 -5.467 1.00 30.44 O ATOM 537 CB VAL A 37 6.120 2.502 -7.149 1.00 23.13 C ATOM 538 CG1 VAL A 37 4.857 2.578 -8.007 1.00 3.43 C ATOM 539 CG2 VAL A 37 7.359 2.356 -8.035 1.00 12.01 C ATOM 0 H VAL A 37 7.216 4.844 -7.723 1.00 42.31 H new ATOM 0 HA VAL A 37 5.265 3.888 -5.739 1.00 74.21 H new ATOM 0 HB VAL A 37 6.056 1.620 -6.511 1.00 23.13 H new ATOM 0 HG11 VAL A 37 4.798 1.697 -8.646 1.00 3.43 H new ATOM 0 HG12 VAL A 37 3.980 2.617 -7.361 1.00 3.43 H new ATOM 0 HG13 VAL A 37 4.891 3.474 -8.627 1.00 3.43 H new ATOM 0 HG21 VAL A 37 7.251 1.476 -8.669 1.00 12.01 H new ATOM 0 HG22 VAL A 37 7.466 3.243 -8.660 1.00 12.01 H new ATOM 0 HG23 VAL A 37 8.244 2.245 -7.408 1.00 12.01 H new ATOM 549 N GLU A 38 6.941 3.685 -3.886 1.00 73.44 N ATOM 550 CA GLU A 38 7.900 3.532 -2.790 1.00 44.23 C ATOM 551 C GLU A 38 7.512 2.393 -1.837 1.00 42.21 C ATOM 552 O GLU A 38 6.445 2.400 -1.218 1.00 4.43 O ATOM 553 CB GLU A 38 8.084 4.866 -2.041 1.00 72.33 C ATOM 554 CG GLU A 38 6.795 5.515 -1.549 1.00 60.21 C ATOM 555 CD GLU A 38 7.033 6.894 -0.949 1.00 64.25 C ATOM 556 OE1 GLU A 38 7.484 6.976 0.216 1.00 60.11 O ATOM 557 OE2 GLU A 38 6.799 7.904 -1.645 1.00 24.04 O ATOM 0 H GLU A 38 5.994 3.923 -3.592 1.00 73.44 H new ATOM 0 HA GLU A 38 8.859 3.254 -3.226 1.00 44.23 H new ATOM 0 HB2 GLU A 38 8.737 4.697 -1.185 1.00 72.33 H new ATOM 0 HB3 GLU A 38 8.597 5.567 -2.700 1.00 72.33 H new ATOM 0 HG2 GLU A 38 6.094 5.599 -2.379 1.00 60.21 H new ATOM 0 HG3 GLU A 38 6.330 4.872 -0.802 1.00 60.21 H new ATOM 564 N LEU A 39 8.402 1.410 -1.730 1.00 31.02 N ATOM 565 CA LEU A 39 8.168 0.217 -0.916 1.00 71.52 C ATOM 566 C LEU A 39 8.277 0.558 0.579 1.00 50.42 C ATOM 567 O LEU A 39 9.363 0.843 1.082 1.00 62.21 O ATOM 568 CB LEU A 39 9.180 -0.875 -1.323 1.00 34.13 C ATOM 569 CG LEU A 39 8.824 -2.326 -0.935 1.00 23.42 C ATOM 570 CD1 LEU A 39 9.021 -2.570 0.558 1.00 20.34 C ATOM 571 CD2 LEU A 39 7.391 -2.659 -1.357 1.00 43.43 C ATOM 0 H LEU A 39 9.305 1.416 -2.204 1.00 31.02 H new ATOM 0 HA LEU A 39 7.159 -0.158 -1.089 1.00 71.52 H new ATOM 0 HB2 LEU A 39 9.309 -0.833 -2.404 1.00 34.13 H new ATOM 0 HB3 LEU A 39 10.144 -0.630 -0.877 1.00 34.13 H new ATOM 0 HG LEU A 39 9.505 -2.990 -1.468 1.00 23.42 H new ATOM 0 HD11 LEU A 39 8.761 -3.602 0.796 1.00 20.34 H new ATOM 0 HD12 LEU A 39 10.063 -2.388 0.822 1.00 20.34 H new ATOM 0 HD13 LEU A 39 8.380 -1.895 1.125 1.00 20.34 H new ATOM 0 HD21 LEU A 39 7.158 -3.686 -1.075 1.00 43.43 H new ATOM 0 HD22 LEU A 39 6.698 -1.980 -0.860 1.00 43.43 H new ATOM 0 HD23 LEU A 39 7.295 -2.548 -2.437 1.00 43.43 H new ATOM 583 N ASN A 40 7.127 0.579 1.262 1.00 73.44 N ATOM 584 CA ASN A 40 7.054 0.910 2.697 1.00 22.40 C ATOM 585 C ASN A 40 7.622 2.312 2.991 1.00 3.12 C ATOM 586 O ASN A 40 7.888 2.654 4.145 1.00 45.53 O ATOM 587 CB ASN A 40 7.789 -0.138 3.552 1.00 2.42 C ATOM 588 CG ASN A 40 7.124 -1.511 3.549 1.00 62.01 C ATOM 589 OD1 ASN A 40 6.572 -1.925 2.425 1.00 21.41 O flip ATOM 590 ND2 ASN A 40 7.115 -2.204 4.560 1.00 1.03 N flip ATOM 0 H ASN A 40 6.222 0.369 0.841 1.00 73.44 H new ATOM 0 HA ASN A 40 5.997 0.905 2.965 1.00 22.40 H new ATOM 0 HB2 ASN A 40 8.811 -0.239 3.187 1.00 2.42 H new ATOM 0 HB3 ASN A 40 7.851 0.223 4.579 1.00 2.42 H new ATOM 0 HD21 ASN A 40 7.549 -1.861 5.417 1.00 1.03 H new ATOM 0 HD22 ASN A 40 6.674 -3.123 4.544 1.00 1.03 H new ATOM 597 N GLY A 41 7.780 3.130 1.951 1.00 32.30 N ATOM 598 CA GLY A 41 8.351 4.465 2.123 1.00 43.43 C ATOM 599 C GLY A 41 9.754 4.620 1.531 1.00 21.11 C ATOM 600 O GLY A 41 10.465 5.570 1.859 1.00 22.44 O ATOM 0 H GLY A 41 7.524 2.896 0.992 1.00 32.30 H new ATOM 0 HA2 GLY A 41 7.689 5.195 1.659 1.00 43.43 H new ATOM 0 HA3 GLY A 41 8.388 4.699 3.187 1.00 43.43 H new ATOM 604 N GLU A 42 10.163 3.688 0.671 1.00 12.22 N ATOM 605 CA GLU A 42 11.458 3.786 -0.026 1.00 63.42 C ATOM 606 C GLU A 42 11.292 3.518 -1.535 1.00 71.13 C ATOM 607 O GLU A 42 10.992 2.395 -1.947 1.00 44.35 O ATOM 608 CB GLU A 42 12.465 2.802 0.594 1.00 32.14 C ATOM 609 CG GLU A 42 13.892 2.963 0.076 1.00 35.42 C ATOM 610 CD GLU A 42 14.892 2.081 0.812 1.00 41.44 C ATOM 611 OE1 GLU A 42 15.144 2.334 2.010 1.00 74.31 O ATOM 612 OE2 GLU A 42 15.427 1.131 0.201 1.00 63.50 O ATOM 0 H GLU A 42 9.622 2.856 0.436 1.00 12.22 H new ATOM 0 HA GLU A 42 11.840 4.800 0.093 1.00 63.42 H new ATOM 0 HB2 GLU A 42 12.466 2.933 1.676 1.00 32.14 H new ATOM 0 HB3 GLU A 42 12.131 1.784 0.396 1.00 32.14 H new ATOM 0 HG2 GLU A 42 13.917 2.723 -0.987 1.00 35.42 H new ATOM 0 HG3 GLU A 42 14.194 4.006 0.174 1.00 35.42 H new ATOM 619 N VAL A 43 11.463 4.563 -2.351 1.00 63.11 N ATOM 620 CA VAL A 43 11.238 4.473 -3.806 1.00 63.22 C ATOM 621 C VAL A 43 12.223 3.516 -4.504 1.00 42.45 C ATOM 622 O VAL A 43 13.407 3.454 -4.159 1.00 50.40 O ATOM 623 CB VAL A 43 11.304 5.873 -4.473 1.00 5.22 C ATOM 624 CG1 VAL A 43 12.686 6.502 -4.303 1.00 45.52 C ATOM 625 CG2 VAL A 43 10.911 5.798 -5.951 1.00 60.31 C ATOM 0 H VAL A 43 11.757 5.486 -2.032 1.00 63.11 H new ATOM 0 HA VAL A 43 10.236 4.063 -3.930 1.00 63.22 H new ATOM 0 HB VAL A 43 10.583 6.515 -3.968 1.00 5.22 H new ATOM 0 HG11 VAL A 43 12.701 7.482 -4.781 1.00 45.52 H new ATOM 0 HG12 VAL A 43 12.907 6.612 -3.241 1.00 45.52 H new ATOM 0 HG13 VAL A 43 13.437 5.861 -4.766 1.00 45.52 H new ATOM 0 HG21 VAL A 43 10.966 6.793 -6.393 1.00 60.31 H new ATOM 0 HG22 VAL A 43 11.594 5.130 -6.476 1.00 60.31 H new ATOM 0 HG23 VAL A 43 9.893 5.418 -6.038 1.00 60.31 H new ATOM 635 N LEU A 44 11.718 2.773 -5.493 1.00 50.00 N ATOM 636 CA LEU A 44 12.519 1.767 -6.205 1.00 41.12 C ATOM 637 C LEU A 44 13.160 2.326 -7.491 1.00 33.33 C ATOM 638 O LEU A 44 12.569 3.140 -8.201 1.00 74.12 O ATOM 639 CB LEU A 44 11.656 0.541 -6.567 1.00 22.14 C ATOM 640 CG LEU A 44 11.086 -0.271 -5.383 1.00 72.21 C ATOM 641 CD1 LEU A 44 12.182 -0.627 -4.380 1.00 14.31 C ATOM 642 CD2 LEU A 44 9.937 0.472 -4.705 1.00 74.01 C ATOM 0 H LEU A 44 10.755 2.848 -5.821 1.00 50.00 H new ATOM 0 HA LEU A 44 13.320 1.474 -5.526 1.00 41.12 H new ATOM 0 HB2 LEU A 44 10.822 0.880 -7.182 1.00 22.14 H new ATOM 0 HB3 LEU A 44 12.255 -0.129 -7.184 1.00 22.14 H new ATOM 0 HG LEU A 44 10.686 -1.203 -5.783 1.00 72.21 H new ATOM 0 HD11 LEU A 44 11.751 -1.198 -3.558 1.00 14.31 H new ATOM 0 HD12 LEU A 44 12.948 -1.224 -4.875 1.00 14.31 H new ATOM 0 HD13 LEU A 44 12.630 0.287 -3.991 1.00 14.31 H new ATOM 0 HD21 LEU A 44 9.557 -0.125 -3.876 1.00 74.01 H new ATOM 0 HD22 LEU A 44 10.295 1.430 -4.328 1.00 74.01 H new ATOM 0 HD23 LEU A 44 9.138 0.642 -5.426 1.00 74.01 H new ATOM 654 N GLU A 45 14.378 1.868 -7.776 1.00 3.15 N ATOM 655 CA GLU A 45 15.072 2.180 -9.033 1.00 15.11 C ATOM 656 C GLU A 45 14.511 1.324 -10.188 1.00 13.44 C ATOM 657 O GLU A 45 13.990 0.235 -9.956 1.00 22.42 O ATOM 658 CB GLU A 45 16.580 1.924 -8.850 1.00 31.25 C ATOM 659 CG GLU A 45 17.426 2.085 -10.114 1.00 13.00 C ATOM 660 CD GLU A 45 17.394 3.490 -10.695 1.00 45.44 C ATOM 661 OE1 GLU A 45 18.048 4.391 -10.135 1.00 50.44 O ATOM 662 OE2 GLU A 45 16.711 3.698 -11.721 1.00 1.44 O ATOM 0 H GLU A 45 14.914 1.271 -7.146 1.00 3.15 H new ATOM 0 HA GLU A 45 14.911 3.228 -9.287 1.00 15.11 H new ATOM 0 HB2 GLU A 45 16.958 2.607 -8.089 1.00 31.25 H new ATOM 0 HB3 GLU A 45 16.717 0.913 -8.467 1.00 31.25 H new ATOM 0 HG2 GLU A 45 18.458 1.819 -9.886 1.00 13.00 H new ATOM 0 HG3 GLU A 45 17.074 1.381 -10.868 1.00 13.00 H new ATOM 669 N ARG A 46 14.629 1.816 -11.426 1.00 11.13 N ATOM 670 CA ARG A 46 14.105 1.113 -12.614 1.00 0.24 C ATOM 671 C ARG A 46 14.515 -0.372 -12.638 1.00 44.03 C ATOM 672 O ARG A 46 13.719 -1.242 -12.993 1.00 31.21 O ATOM 673 CB ARG A 46 14.589 1.807 -13.896 1.00 54.23 C ATOM 674 CG ARG A 46 14.193 3.277 -13.991 1.00 24.42 C ATOM 675 CD ARG A 46 14.708 3.923 -15.273 1.00 31.23 C ATOM 676 NE ARG A 46 14.394 5.346 -15.326 1.00 45.11 N ATOM 677 CZ ARG A 46 14.686 6.127 -16.332 1.00 65.34 C ATOM 678 NH1 ARG A 46 15.245 5.651 -17.400 1.00 50.45 N ATOM 679 NH2 ARG A 46 14.393 7.383 -16.267 1.00 22.31 N ATOM 0 H ARG A 46 15.085 2.704 -11.637 1.00 11.13 H new ATOM 0 HA ARG A 46 13.017 1.155 -12.561 1.00 0.24 H new ATOM 0 HB2 ARG A 46 15.675 1.729 -13.952 1.00 54.23 H new ATOM 0 HB3 ARG A 46 14.187 1.276 -14.759 1.00 54.23 H new ATOM 0 HG2 ARG A 46 13.107 3.364 -13.952 1.00 24.42 H new ATOM 0 HG3 ARG A 46 14.587 3.816 -13.129 1.00 24.42 H new ATOM 0 HD2 ARG A 46 15.787 3.786 -15.341 1.00 31.23 H new ATOM 0 HD3 ARG A 46 14.268 3.421 -16.135 1.00 31.23 H new ATOM 0 HE ARG A 46 13.915 5.759 -14.525 1.00 45.11 H new ATOM 0 HH11 ARG A 46 15.462 4.656 -17.462 1.00 50.45 H new ATOM 0 HH12 ARG A 46 15.468 6.271 -18.179 1.00 50.45 H new ATOM 0 HH21 ARG A 46 13.937 7.758 -15.435 1.00 22.31 H new ATOM 0 HH22 ARG A 46 14.617 8.000 -17.048 1.00 22.31 H new ATOM 693 N GLU A 47 15.766 -0.648 -12.267 1.00 20.43 N ATOM 694 CA GLU A 47 16.258 -2.027 -12.137 1.00 4.14 C ATOM 695 C GLU A 47 15.571 -2.764 -10.970 1.00 2.14 C ATOM 696 O GLU A 47 15.211 -3.938 -11.080 1.00 51.41 O ATOM 697 CB GLU A 47 17.779 -2.019 -11.924 1.00 0.01 C ATOM 698 CG GLU A 47 18.400 -3.408 -11.790 1.00 55.12 C ATOM 699 CD GLU A 47 19.878 -3.350 -11.440 1.00 52.01 C ATOM 700 OE1 GLU A 47 20.210 -3.316 -10.236 1.00 74.11 O ATOM 701 OE2 GLU A 47 20.717 -3.335 -12.364 1.00 71.33 O ATOM 0 H GLU A 47 16.462 0.066 -12.050 1.00 20.43 H new ATOM 0 HA GLU A 47 16.018 -2.558 -13.058 1.00 4.14 H new ATOM 0 HB2 GLU A 47 18.249 -1.502 -12.761 1.00 0.01 H new ATOM 0 HB3 GLU A 47 18.006 -1.444 -11.026 1.00 0.01 H new ATOM 0 HG2 GLU A 47 17.869 -3.968 -11.020 1.00 55.12 H new ATOM 0 HG3 GLU A 47 18.272 -3.952 -12.726 1.00 55.12 H new ATOM 708 N ALA A 48 15.383 -2.056 -9.853 1.00 42.41 N ATOM 709 CA ALA A 48 14.775 -2.629 -8.644 1.00 3.21 C ATOM 710 C ALA A 48 13.352 -3.155 -8.899 1.00 5.51 C ATOM 711 O ALA A 48 12.871 -4.029 -8.176 1.00 4.34 O ATOM 712 CB ALA A 48 14.763 -1.598 -7.519 1.00 65.10 C ATOM 0 H ALA A 48 15.645 -1.075 -9.759 1.00 42.41 H new ATOM 0 HA ALA A 48 15.387 -3.481 -8.348 1.00 3.21 H new ATOM 0 HB1 ALA A 48 14.310 -2.035 -6.629 1.00 65.10 H new ATOM 0 HB2 ALA A 48 15.785 -1.294 -7.293 1.00 65.10 H new ATOM 0 HB3 ALA A 48 14.185 -0.727 -7.830 1.00 65.10 H new ATOM 718 N PHE A 49 12.687 -2.616 -9.926 1.00 12.15 N ATOM 719 CA PHE A 49 11.349 -3.084 -10.329 1.00 3.54 C ATOM 720 C PHE A 49 11.301 -4.617 -10.475 1.00 70.41 C ATOM 721 O PHE A 49 10.339 -5.266 -10.048 1.00 4.04 O ATOM 722 CB PHE A 49 10.919 -2.423 -11.653 1.00 15.43 C ATOM 723 CG PHE A 49 10.374 -1.021 -11.505 1.00 75.53 C ATOM 724 CD1 PHE A 49 11.134 -0.018 -10.920 1.00 43.13 C ATOM 725 CD2 PHE A 49 9.099 -0.706 -11.958 1.00 22.33 C ATOM 726 CE1 PHE A 49 10.636 1.264 -10.787 1.00 52.24 C ATOM 727 CE2 PHE A 49 8.596 0.575 -11.826 1.00 1.22 C ATOM 728 CZ PHE A 49 9.366 1.561 -11.240 1.00 11.44 C ATOM 0 H PHE A 49 13.051 -1.853 -10.497 1.00 12.15 H new ATOM 0 HA PHE A 49 10.655 -2.796 -9.539 1.00 3.54 H new ATOM 0 HB2 PHE A 49 11.776 -2.397 -12.327 1.00 15.43 H new ATOM 0 HB3 PHE A 49 10.160 -3.046 -12.126 1.00 15.43 H new ATOM 0 HD1 PHE A 49 12.129 -0.243 -10.564 1.00 43.13 H new ATOM 0 HD2 PHE A 49 8.493 -1.472 -12.419 1.00 22.33 H new ATOM 0 HE1 PHE A 49 11.240 2.033 -10.329 1.00 52.24 H new ATOM 0 HE2 PHE A 49 7.602 0.805 -12.181 1.00 1.22 H new ATOM 0 HZ PHE A 49 8.975 2.562 -11.136 1.00 11.44 H new ATOM 738 N ASP A 50 12.347 -5.189 -11.072 1.00 71.41 N ATOM 739 CA ASP A 50 12.432 -6.639 -11.264 1.00 44.22 C ATOM 740 C ASP A 50 12.951 -7.348 -10.004 1.00 4.23 C ATOM 741 O ASP A 50 12.600 -8.496 -9.735 1.00 23.53 O ATOM 742 CB ASP A 50 13.346 -6.955 -12.450 1.00 51.30 C ATOM 743 CG ASP A 50 12.877 -6.290 -13.728 1.00 73.01 C ATOM 744 OD1 ASP A 50 11.946 -6.818 -14.370 1.00 23.43 O ATOM 745 OD2 ASP A 50 13.429 -5.238 -14.098 1.00 62.51 O ATOM 0 H ASP A 50 13.148 -4.671 -11.432 1.00 71.41 H new ATOM 0 HA ASP A 50 11.426 -7.008 -11.466 1.00 44.22 H new ATOM 0 HB2 ASP A 50 14.360 -6.626 -12.223 1.00 51.30 H new ATOM 0 HB3 ASP A 50 13.386 -8.034 -12.598 1.00 51.30 H new ATOM 750 N ALA A 51 13.781 -6.654 -9.232 1.00 0.32 N ATOM 751 CA ALA A 51 14.414 -7.239 -8.041 1.00 3.34 C ATOM 752 C ALA A 51 13.513 -7.182 -6.793 1.00 73.14 C ATOM 753 O ALA A 51 13.767 -7.873 -5.803 1.00 63.23 O ATOM 754 CB ALA A 51 15.737 -6.534 -7.765 1.00 65.40 C ATOM 0 H ALA A 51 14.036 -5.682 -9.406 1.00 0.32 H new ATOM 0 HA ALA A 51 14.587 -8.294 -8.254 1.00 3.34 H new ATOM 0 HB1 ALA A 51 16.204 -6.970 -6.882 1.00 65.40 H new ATOM 0 HB2 ALA A 51 16.399 -6.654 -8.622 1.00 65.40 H new ATOM 0 HB3 ALA A 51 15.555 -5.473 -7.593 1.00 65.40 H new ATOM 760 N THR A 52 12.465 -6.363 -6.833 1.00 21.32 N ATOM 761 CA THR A 52 11.577 -6.183 -5.671 1.00 44.25 C ATOM 762 C THR A 52 10.249 -6.928 -5.858 1.00 42.10 C ATOM 763 O THR A 52 9.525 -6.685 -6.826 1.00 60.11 O ATOM 764 CB THR A 52 11.289 -4.685 -5.412 1.00 42.14 C ATOM 765 OG1 THR A 52 12.523 -3.970 -5.240 1.00 53.15 O ATOM 766 CG2 THR A 52 10.411 -4.491 -4.176 1.00 34.43 C ATOM 0 H THR A 52 12.204 -5.812 -7.651 1.00 21.32 H new ATOM 0 HA THR A 52 12.098 -6.601 -4.809 1.00 44.25 H new ATOM 0 HB THR A 52 10.754 -4.294 -6.277 1.00 42.14 H new ATOM 0 HG1 THR A 52 12.944 -3.828 -6.114 1.00 53.15 H new ATOM 0 HG21 THR A 52 10.228 -3.427 -4.023 1.00 34.43 H new ATOM 0 HG22 THR A 52 9.461 -5.006 -4.320 1.00 34.43 H new ATOM 0 HG23 THR A 52 10.917 -4.902 -3.302 1.00 34.43 H new ATOM 774 N THR A 53 9.925 -7.821 -4.921 1.00 11.25 N ATOM 775 CA THR A 53 8.728 -8.663 -5.029 1.00 41.20 C ATOM 776 C THR A 53 7.671 -8.284 -3.984 1.00 21.02 C ATOM 777 O THR A 53 7.852 -8.502 -2.785 1.00 65.03 O ATOM 778 CB THR A 53 9.077 -10.166 -4.880 1.00 51.12 C ATOM 779 OG1 THR A 53 10.038 -10.550 -5.880 1.00 51.55 O ATOM 780 CG2 THR A 53 7.830 -11.040 -5.012 1.00 63.31 C ATOM 0 H THR A 53 10.475 -7.981 -4.077 1.00 11.25 H new ATOM 0 HA THR A 53 8.317 -8.489 -6.023 1.00 41.20 H new ATOM 0 HB THR A 53 9.500 -10.314 -3.886 1.00 51.12 H new ATOM 0 HG1 THR A 53 10.254 -11.500 -5.778 1.00 51.55 H new ATOM 0 HG21 THR A 53 8.107 -12.088 -4.903 1.00 63.31 H new ATOM 0 HG22 THR A 53 7.114 -10.771 -4.236 1.00 63.31 H new ATOM 0 HG23 THR A 53 7.378 -10.884 -5.992 1.00 63.31 H new ATOM 788 N VAL A 54 6.568 -7.716 -4.456 1.00 22.35 N ATOM 789 CA VAL A 54 5.449 -7.326 -3.596 1.00 44.53 C ATOM 790 C VAL A 54 4.515 -8.525 -3.352 1.00 24.10 C ATOM 791 O VAL A 54 4.014 -9.141 -4.297 1.00 61.44 O ATOM 792 CB VAL A 54 4.650 -6.160 -4.234 1.00 5.41 C ATOM 793 CG1 VAL A 54 3.561 -5.666 -3.289 1.00 0.33 C ATOM 794 CG2 VAL A 54 5.585 -5.017 -4.631 1.00 14.13 C ATOM 0 H VAL A 54 6.421 -7.511 -5.444 1.00 22.35 H new ATOM 0 HA VAL A 54 5.856 -6.993 -2.641 1.00 44.53 H new ATOM 0 HB VAL A 54 4.168 -6.534 -5.137 1.00 5.41 H new ATOM 0 HG11 VAL A 54 3.015 -4.848 -3.759 1.00 0.33 H new ATOM 0 HG12 VAL A 54 2.873 -6.482 -3.068 1.00 0.33 H new ATOM 0 HG13 VAL A 54 4.015 -5.314 -2.363 1.00 0.33 H new ATOM 0 HG21 VAL A 54 5.004 -4.210 -5.077 1.00 14.13 H new ATOM 0 HG22 VAL A 54 6.102 -4.646 -3.746 1.00 14.13 H new ATOM 0 HG23 VAL A 54 6.316 -5.379 -5.354 1.00 14.13 H new ATOM 804 N LYS A 55 4.289 -8.863 -2.084 1.00 50.43 N ATOM 805 CA LYS A 55 3.493 -10.047 -1.729 1.00 44.11 C ATOM 806 C LYS A 55 2.458 -9.734 -0.637 1.00 63.14 C ATOM 807 O LYS A 55 2.311 -8.589 -0.214 1.00 65.30 O ATOM 808 CB LYS A 55 4.426 -11.172 -1.259 1.00 43.43 C ATOM 809 CG LYS A 55 5.232 -10.815 -0.015 1.00 22.41 C ATOM 810 CD LYS A 55 6.173 -11.943 0.396 1.00 45.45 C ATOM 811 CE LYS A 55 6.933 -11.608 1.675 1.00 70.44 C ATOM 812 NZ LYS A 55 7.909 -12.669 2.037 1.00 13.23 N ATOM 0 H LYS A 55 4.643 -8.338 -1.284 1.00 50.43 H new ATOM 0 HA LYS A 55 2.948 -10.364 -2.618 1.00 44.11 H new ATOM 0 HB2 LYS A 55 3.833 -12.063 -1.054 1.00 43.43 H new ATOM 0 HB3 LYS A 55 5.113 -11.425 -2.067 1.00 43.43 H new ATOM 0 HG2 LYS A 55 5.810 -9.911 -0.204 1.00 22.41 H new ATOM 0 HG3 LYS A 55 4.552 -10.592 0.807 1.00 22.41 H new ATOM 0 HD2 LYS A 55 5.600 -12.859 0.543 1.00 45.45 H new ATOM 0 HD3 LYS A 55 6.883 -12.136 -0.409 1.00 45.45 H new ATOM 0 HE2 LYS A 55 7.458 -10.661 1.547 1.00 70.44 H new ATOM 0 HE3 LYS A 55 6.225 -11.473 2.493 1.00 70.44 H new ATOM 0 HZ1 LYS A 55 8.404 -12.402 2.912 1.00 13.23 H new ATOM 0 HZ2 LYS A 55 7.406 -13.567 2.184 1.00 13.23 H new ATOM 0 HZ3 LYS A 55 8.601 -12.781 1.269 1.00 13.23 H new ATOM 826 N ASP A 56 1.748 -10.766 -0.175 1.00 30.53 N ATOM 827 CA ASP A 56 0.724 -10.603 0.861 1.00 53.21 C ATOM 828 C ASP A 56 1.312 -10.012 2.155 1.00 54.10 C ATOM 829 O ASP A 56 2.325 -10.491 2.670 1.00 64.55 O ATOM 830 CB ASP A 56 0.051 -11.950 1.154 1.00 33.43 C ATOM 831 CG ASP A 56 -1.072 -11.826 2.168 1.00 54.24 C ATOM 832 OD1 ASP A 56 -2.218 -11.551 1.760 1.00 4.52 O ATOM 833 OD2 ASP A 56 -0.808 -11.986 3.377 1.00 74.11 O ATOM 0 H ASP A 56 1.863 -11.725 -0.502 1.00 30.53 H new ATOM 0 HA ASP A 56 -0.020 -9.901 0.484 1.00 53.21 H new ATOM 0 HB2 ASP A 56 -0.344 -12.365 0.227 1.00 33.43 H new ATOM 0 HB3 ASP A 56 0.797 -12.653 1.526 1.00 33.43 H new ATOM 838 N GLY A 57 0.674 -8.964 2.666 1.00 15.02 N ATOM 839 CA GLY A 57 1.132 -8.320 3.889 1.00 3.03 C ATOM 840 C GLY A 57 2.317 -7.391 3.657 1.00 11.00 C ATOM 841 O GLY A 57 3.270 -7.381 4.437 1.00 13.04 O ATOM 0 H GLY A 57 -0.159 -8.545 2.253 1.00 15.02 H new ATOM 0 HA2 GLY A 57 0.310 -7.752 4.325 1.00 3.03 H new ATOM 0 HA3 GLY A 57 1.411 -9.084 4.614 1.00 3.03 H new ATOM 845 N ASP A 58 2.262 -6.612 2.577 1.00 22.11 N ATOM 846 CA ASP A 58 3.326 -5.655 2.256 1.00 61.12 C ATOM 847 C ASP A 58 2.748 -4.226 2.226 1.00 50.14 C ATOM 848 O ASP A 58 1.584 -4.013 2.579 1.00 2.10 O ATOM 849 CB ASP A 58 3.970 -6.016 0.900 1.00 22.13 C ATOM 850 CG ASP A 58 5.470 -5.737 0.852 1.00 1.14 C ATOM 851 OD1 ASP A 58 5.881 -4.589 1.128 1.00 40.05 O ATOM 852 OD2 ASP A 58 6.245 -6.671 0.553 1.00 54.22 O ATOM 0 H ASP A 58 1.492 -6.623 1.908 1.00 22.11 H new ATOM 0 HA ASP A 58 4.099 -5.701 3.024 1.00 61.12 H new ATOM 0 HB2 ASP A 58 3.797 -7.072 0.693 1.00 22.13 H new ATOM 0 HB3 ASP A 58 3.477 -5.451 0.109 1.00 22.13 H new ATOM 857 N ALA A 59 3.551 -3.253 1.813 1.00 24.40 N ATOM 858 CA ALA A 59 3.100 -1.864 1.714 1.00 63.34 C ATOM 859 C ALA A 59 3.717 -1.172 0.491 1.00 5.03 C ATOM 860 O ALA A 59 4.893 -0.800 0.496 1.00 71.13 O ATOM 861 CB ALA A 59 3.436 -1.104 2.993 1.00 31.11 C ATOM 0 H ALA A 59 4.523 -3.398 1.539 1.00 24.40 H new ATOM 0 HA ALA A 59 2.017 -1.864 1.587 1.00 63.34 H new ATOM 0 HB1 ALA A 59 3.094 -0.073 2.904 1.00 31.11 H new ATOM 0 HB2 ALA A 59 2.940 -1.579 3.839 1.00 31.11 H new ATOM 0 HB3 ALA A 59 4.514 -1.117 3.151 1.00 31.11 H new ATOM 867 N VAL A 60 2.927 -1.025 -0.565 1.00 2.21 N ATOM 868 CA VAL A 60 3.381 -0.363 -1.787 1.00 34.52 C ATOM 869 C VAL A 60 2.696 1.003 -1.947 1.00 65.33 C ATOM 870 O VAL A 60 1.539 1.101 -2.370 1.00 51.22 O ATOM 871 CB VAL A 60 3.140 -1.252 -3.041 1.00 3.52 C ATOM 872 CG1 VAL A 60 1.688 -1.722 -3.122 1.00 42.42 C ATOM 873 CG2 VAL A 60 3.550 -0.514 -4.318 1.00 73.32 C ATOM 0 H VAL A 60 1.963 -1.356 -0.602 1.00 2.21 H new ATOM 0 HA VAL A 60 4.456 -0.204 -1.699 1.00 34.52 H new ATOM 0 HB VAL A 60 3.767 -2.139 -2.944 1.00 3.52 H new ATOM 0 HG11 VAL A 60 1.555 -2.340 -4.010 1.00 42.42 H new ATOM 0 HG12 VAL A 60 1.444 -2.305 -2.234 1.00 42.42 H new ATOM 0 HG13 VAL A 60 1.028 -0.856 -3.181 1.00 42.42 H new ATOM 0 HG21 VAL A 60 3.373 -1.155 -5.182 1.00 73.32 H new ATOM 0 HG22 VAL A 60 2.961 0.398 -4.416 1.00 73.32 H new ATOM 0 HG23 VAL A 60 4.608 -0.259 -4.267 1.00 73.32 H new ATOM 883 N GLU A 61 3.413 2.064 -1.587 1.00 74.32 N ATOM 884 CA GLU A 61 2.850 3.410 -1.618 1.00 4.15 C ATOM 885 C GLU A 61 2.789 3.952 -3.048 1.00 45.34 C ATOM 886 O GLU A 61 3.802 4.314 -3.650 1.00 5.44 O ATOM 887 CB GLU A 61 3.654 4.344 -0.713 1.00 42.10 C ATOM 888 CG GLU A 61 3.815 3.835 0.717 1.00 22.43 C ATOM 889 CD GLU A 61 2.500 3.733 1.484 1.00 20.20 C ATOM 890 OE1 GLU A 61 1.685 2.844 1.172 1.00 64.42 O ATOM 891 OE2 GLU A 61 2.287 4.538 2.416 1.00 20.24 O ATOM 0 H GLU A 61 4.382 2.018 -1.271 1.00 74.32 H new ATOM 0 HA GLU A 61 1.828 3.360 -1.242 1.00 4.15 H new ATOM 0 HB2 GLU A 61 4.642 4.493 -1.148 1.00 42.10 H new ATOM 0 HB3 GLU A 61 3.166 5.318 -0.688 1.00 42.10 H new ATOM 0 HG2 GLU A 61 4.288 2.853 0.693 1.00 22.43 H new ATOM 0 HG3 GLU A 61 4.489 4.500 1.256 1.00 22.43 H new ATOM 898 N PHE A 62 1.575 3.982 -3.571 1.00 15.11 N ATOM 899 CA PHE A 62 1.293 4.429 -4.939 1.00 73.01 C ATOM 900 C PHE A 62 0.354 5.651 -4.895 1.00 12.10 C ATOM 901 O PHE A 62 -0.856 5.500 -4.726 1.00 5.11 O ATOM 902 CB PHE A 62 0.644 3.264 -5.712 1.00 61.01 C ATOM 903 CG PHE A 62 0.435 3.510 -7.187 1.00 13.21 C ATOM 904 CD1 PHE A 62 -0.530 4.403 -7.627 1.00 51.54 C ATOM 905 CD2 PHE A 62 1.194 2.832 -8.130 1.00 21.05 C ATOM 906 CE1 PHE A 62 -0.733 4.616 -8.977 1.00 24.13 C ATOM 907 CE2 PHE A 62 0.995 3.042 -9.479 1.00 21.20 C ATOM 908 CZ PHE A 62 0.033 3.935 -9.903 1.00 64.34 C ATOM 0 H PHE A 62 0.742 3.695 -3.057 1.00 15.11 H new ATOM 0 HA PHE A 62 2.213 4.723 -5.444 1.00 73.01 H new ATOM 0 HB2 PHE A 62 1.267 2.378 -5.592 1.00 61.01 H new ATOM 0 HB3 PHE A 62 -0.321 3.039 -5.257 1.00 61.01 H new ATOM 0 HD1 PHE A 62 -1.130 4.938 -6.906 1.00 51.54 H new ATOM 0 HD2 PHE A 62 1.949 2.132 -7.804 1.00 21.05 H new ATOM 0 HE1 PHE A 62 -1.489 5.313 -9.307 1.00 24.13 H new ATOM 0 HE2 PHE A 62 1.592 2.507 -10.203 1.00 21.20 H new ATOM 0 HZ PHE A 62 -0.121 4.102 -10.959 1.00 64.34 H new ATOM 918 N LEU A 63 0.901 6.858 -5.027 1.00 72.51 N ATOM 919 CA LEU A 63 0.125 8.077 -4.749 1.00 11.30 C ATOM 920 C LEU A 63 0.298 9.161 -5.825 1.00 31.54 C ATOM 921 O LEU A 63 1.378 9.333 -6.381 1.00 21.12 O ATOM 922 CB LEU A 63 0.497 8.645 -3.362 1.00 53.34 C ATOM 923 CG LEU A 63 1.977 9.045 -3.154 1.00 35.22 C ATOM 924 CD1 LEU A 63 2.123 9.931 -1.920 1.00 65.14 C ATOM 925 CD2 LEU A 63 2.875 7.814 -3.014 1.00 12.40 C ATOM 0 H LEU A 63 1.864 7.023 -5.320 1.00 72.51 H new ATOM 0 HA LEU A 63 -0.925 7.785 -4.760 1.00 11.30 H new ATOM 0 HB2 LEU A 63 -0.123 9.522 -3.175 1.00 53.34 H new ATOM 0 HB3 LEU A 63 0.235 7.903 -2.608 1.00 53.34 H new ATOM 0 HG LEU A 63 2.293 9.601 -4.037 1.00 35.22 H new ATOM 0 HD11 LEU A 63 3.170 10.203 -1.789 1.00 65.14 H new ATOM 0 HD12 LEU A 63 1.527 10.835 -2.048 1.00 65.14 H new ATOM 0 HD13 LEU A 63 1.776 9.389 -1.040 1.00 65.14 H new ATOM 0 HD21 LEU A 63 3.908 8.131 -2.869 1.00 12.40 H new ATOM 0 HD22 LEU A 63 2.553 7.224 -2.156 1.00 12.40 H new ATOM 0 HD23 LEU A 63 2.805 7.208 -3.917 1.00 12.40 H new