USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 429 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 25 LYS NZ :NH3+ -155:sc= -3.36 (180deg=-5.29!) USER MOD Set 1.2: A 54 GLN :FLIP amide:sc= -5.8! C(o=-14!,f=-9.2!) USER MOD Set 2.1: A 24 THR OG1 : rot 60:sc= 0.231 USER MOD Set 2.2: A 65 ASN : amide:sc= -0.855 K(o=-0.62,f=-10!) USER MOD Set 3.1: A 2 THR OG1 : rot 96:sc= 1.15 USER MOD Set 3.2: A 12 SER OG : rot 132:sc= -0.703 USER MOD Single : A 1 ILE N :NH3+ 150:sc= -0.127 (180deg=-0.482) USER MOD Single : A 4 TYR OH : rot 101:sc= 0.122 USER MOD Single : A 5 LYS NZ :NH3+ 145:sc= -1.43 (180deg=-3.45!) USER MOD Single : A 6 THR OG1 : rot -179:sc= 0.0261! USER MOD Single : A 11 THR OG1 : rot -78:sc= -0.288 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.139 F(o=-1.4,f=-0.14) USER MOD Single : A 20 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.026) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 26:sc= 0.479! USER MOD Single : A 28 CYS SG : rot 180:sc= -0.0759 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00205 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -107:sc= 0.761 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.873 4.534 -0.323 1.00 0.29 N ATOM 2 CA ILE A 1 14.543 4.405 -0.971 1.00 0.23 C ATOM 3 C ILE A 1 13.435 4.910 -0.056 1.00 0.20 C ATOM 4 O ILE A 1 13.524 4.796 1.166 1.00 0.27 O ATOM 5 CB ILE A 1 14.244 2.942 -1.354 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.815 2.806 -1.889 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.457 2.028 -0.159 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.448 1.401 -2.314 1.00 0.19 C ATOM 0 H1 ILE A 1 16.504 3.784 -0.672 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.281 5.463 -0.550 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.767 4.445 0.708 1.00 0.29 H new ATOM 0 HA ILE A 1 14.573 5.013 -1.875 1.00 0.23 H new ATOM 0 HB ILE A 1 14.934 2.644 -2.144 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.117 3.136 -1.119 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.691 3.476 -2.740 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.242 0.999 -0.445 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.491 2.103 0.176 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.791 2.326 0.650 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.422 1.388 -2.680 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.120 1.073 -3.107 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.537 0.728 -1.461 1.00 0.19 H new ATOM 22 N THR A 2 12.393 5.464 -0.661 1.00 0.18 N ATOM 23 CA THR A 2 11.261 5.984 0.078 1.00 0.17 C ATOM 24 C THR A 2 9.960 5.373 -0.427 1.00 0.20 C ATOM 25 O THR A 2 9.875 4.926 -1.569 1.00 0.27 O ATOM 26 CB THR A 2 11.174 7.511 -0.049 1.00 0.19 C ATOM 27 OG1 THR A 2 11.447 7.908 -1.399 1.00 0.26 O ATOM 28 CG2 THR A 2 12.151 8.187 0.895 1.00 0.19 C ATOM 0 H THR A 2 12.313 5.563 -1.673 1.00 0.18 H new ATOM 0 HA THR A 2 11.407 5.718 1.125 1.00 0.17 H new ATOM 0 HB THR A 2 10.164 7.820 0.220 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.603 8.020 -1.884 1.00 0.26 H new ATOM 0 HG21 THR A 2 12.072 9.269 0.787 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.918 7.906 1.922 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.166 7.872 0.654 1.00 0.19 H new ATOM 36 N CYS A 3 8.949 5.359 0.433 1.00 0.16 N ATOM 37 CA CYS A 3 7.642 4.806 0.077 1.00 0.19 C ATOM 38 C CYS A 3 6.536 5.586 0.780 1.00 0.19 C ATOM 39 O CYS A 3 6.792 6.268 1.773 1.00 0.27 O ATOM 40 CB CYS A 3 7.562 3.326 0.459 1.00 0.24 C ATOM 41 SG CYS A 3 9.127 2.413 0.251 1.00 0.41 S ATOM 0 H CYS A 3 9.006 5.724 1.384 1.00 0.16 H new ATOM 0 HA CYS A 3 7.511 4.894 -1.002 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.244 3.248 1.499 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.792 2.847 -0.146 1.00 0.24 H new ATOM 46 N TYR A 4 5.307 5.490 0.276 1.00 0.16 N ATOM 47 CA TYR A 4 4.194 6.204 0.884 1.00 0.18 C ATOM 48 C TYR A 4 3.571 5.388 2.015 1.00 0.23 C ATOM 49 O TYR A 4 3.318 4.193 1.868 1.00 0.26 O ATOM 50 CB TYR A 4 3.164 6.566 -0.180 1.00 0.20 C ATOM 51 CG TYR A 4 3.620 7.690 -1.089 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.074 8.896 -0.566 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.599 7.547 -2.468 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.489 9.923 -1.391 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.011 8.571 -3.302 1.00 0.35 C ATOM 56 CZ TYR A 4 4.454 9.756 -2.758 1.00 0.28 C ATOM 57 OH TYR A 4 4.866 10.778 -3.582 1.00 0.35 O ATOM 0 H TYR A 4 5.062 4.931 -0.541 1.00 0.16 H new ATOM 0 HA TYR A 4 4.568 7.128 1.324 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.947 5.684 -0.783 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.233 6.855 0.307 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.103 9.032 0.505 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.254 6.619 -2.899 1.00 0.33 H new ATOM 0 HE1 TYR A 4 4.839 10.852 -0.967 1.00 0.36 H new ATOM 0 HE2 TYR A 4 3.985 8.442 -4.374 1.00 0.35 H new ATOM 0 HH TYR A 4 5.773 10.594 -3.903 1.00 0.35 H new ATOM 67 N LYS A 5 3.334 6.052 3.147 1.00 0.32 N ATOM 68 CA LYS A 5 2.780 5.397 4.331 1.00 0.40 C ATOM 69 C LYS A 5 1.249 5.396 4.365 1.00 0.49 C ATOM 70 O LYS A 5 0.605 6.428 4.198 1.00 0.86 O ATOM 71 CB LYS A 5 3.319 6.070 5.588 1.00 0.58 C ATOM 72 CG LYS A 5 3.056 7.558 5.611 1.00 0.92 C ATOM 73 CD LYS A 5 3.929 8.275 6.629 1.00 1.68 C ATOM 74 CE LYS A 5 3.464 8.023 8.057 1.00 2.11 C ATOM 75 NZ LYS A 5 3.748 6.630 8.503 1.00 2.69 N ATOM 0 H LYS A 5 3.518 7.048 3.268 1.00 0.32 H new ATOM 0 HA LYS A 5 3.094 4.354 4.288 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.863 5.611 6.465 1.00 0.58 H new ATOM 0 HB3 LYS A 5 4.392 5.894 5.658 1.00 0.58 H new ATOM 0 HG2 LYS A 5 3.238 7.974 4.620 1.00 0.92 H new ATOM 0 HG3 LYS A 5 2.006 7.737 5.843 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.961 7.942 6.520 1.00 1.68 H new ATOM 0 HD3 LYS A 5 3.916 9.346 6.427 1.00 1.68 H new ATOM 0 HE2 LYS A 5 3.959 8.726 8.728 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.393 8.214 8.128 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 3.989 6.632 9.515 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 2.907 6.038 8.349 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 4.546 6.247 7.957 1.00 2.69 H new ATOM 89 N THR A 6 0.699 4.206 4.589 1.00 0.46 N ATOM 90 CA THR A 6 -0.748 3.978 4.689 1.00 0.50 C ATOM 91 C THR A 6 -1.529 5.095 5.401 1.00 0.60 C ATOM 92 O THR A 6 -2.505 5.604 4.849 1.00 0.64 O ATOM 93 CB THR A 6 -1.035 2.664 5.445 1.00 0.57 C ATOM 94 OG1 THR A 6 0.075 1.769 5.324 1.00 1.51 O ATOM 95 CG2 THR A 6 -2.289 1.997 4.909 1.00 1.08 C ATOM 0 H THR A 6 1.251 3.357 4.709 1.00 0.46 H new ATOM 0 HA THR A 6 -1.089 3.943 3.654 1.00 0.50 H new ATOM 0 HB THR A 6 -1.189 2.906 6.497 1.00 0.57 H new ATOM 0 HG1 THR A 6 -0.128 0.931 5.790 1.00 1.51 H new ATOM 0 HG21 THR A 6 -2.472 1.073 5.457 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.139 2.667 5.034 1.00 1.08 H new ATOM 0 HG23 THR A 6 -2.157 1.772 3.851 1.00 1.08 H new ATOM 103 N PRO A 7 -1.130 5.499 6.631 1.00 0.71 N ATOM 104 CA PRO A 7 -1.863 6.514 7.407 1.00 0.85 C ATOM 105 C PRO A 7 -2.133 7.803 6.641 1.00 0.81 C ATOM 106 O PRO A 7 -1.376 8.189 5.756 1.00 0.76 O ATOM 107 CB PRO A 7 -0.955 6.785 8.613 1.00 0.97 C ATOM 108 CG PRO A 7 0.370 6.250 8.212 1.00 1.03 C ATOM 109 CD PRO A 7 0.073 5.056 7.354 1.00 0.76 C ATOM 0 HA PRO A 7 -2.856 6.151 7.672 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.901 7.850 8.837 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -1.328 6.289 9.509 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.945 6.995 7.663 1.00 1.03 H new ATOM 0 HG3 PRO A 7 0.961 5.970 9.084 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.895 4.824 6.677 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.113 4.161 7.948 1.00 0.76 H new ATOM 117 N ILE A 8 -3.226 8.456 7.033 1.00 0.89 N ATOM 118 CA ILE A 8 -3.691 9.712 6.434 1.00 0.90 C ATOM 119 C ILE A 8 -2.552 10.585 5.904 1.00 0.81 C ATOM 120 O ILE A 8 -2.607 11.026 4.756 1.00 0.77 O ATOM 121 CB ILE A 8 -4.539 10.526 7.438 1.00 1.04 C ATOM 122 CG1 ILE A 8 -5.830 9.773 7.771 1.00 1.15 C ATOM 123 CG2 ILE A 8 -4.851 11.909 6.879 1.00 1.08 C ATOM 124 CD1 ILE A 8 -6.636 10.407 8.883 1.00 1.82 C ATOM 0 H ILE A 8 -3.825 8.124 7.788 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.306 9.423 5.582 1.00 0.90 H new ATOM 0 HB ILE A 8 -3.965 10.653 8.356 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.447 9.715 6.875 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -5.581 8.750 8.053 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -5.449 12.467 7.600 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -3.920 12.443 6.689 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.408 11.808 5.947 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -7.535 9.818 9.062 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -6.037 10.440 9.793 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -6.917 11.420 8.596 1.00 1.82 H new ATOM 136 N PRO A 9 -1.521 10.885 6.725 1.00 0.81 N ATOM 137 CA PRO A 9 -0.384 11.698 6.277 1.00 0.75 C ATOM 138 C PRO A 9 0.492 10.960 5.274 1.00 0.61 C ATOM 139 O PRO A 9 1.716 11.082 5.307 1.00 0.56 O ATOM 140 CB PRO A 9 0.396 11.957 7.565 1.00 0.84 C ATOM 141 CG PRO A 9 0.057 10.801 8.435 1.00 0.89 C ATOM 142 CD PRO A 9 -1.384 10.500 8.145 1.00 0.90 C ATOM 0 HA PRO A 9 -0.709 12.605 5.766 1.00 0.75 H new ATOM 0 HB2 PRO A 9 1.468 12.013 7.377 1.00 0.84 H new ATOM 0 HB3 PRO A 9 0.103 12.901 8.025 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.691 9.942 8.214 1.00 0.89 H new ATOM 0 HG3 PRO A 9 0.205 11.043 9.487 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -1.617 9.447 8.303 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.054 11.074 8.786 1.00 0.90 H new ATOM 150 N ILE A 10 -0.143 10.182 4.401 1.00 0.58 N ATOM 151 CA ILE A 10 0.560 9.428 3.380 1.00 0.46 C ATOM 152 C ILE A 10 1.666 10.263 2.757 1.00 0.36 C ATOM 153 O ILE A 10 1.428 11.078 1.864 1.00 0.40 O ATOM 154 CB ILE A 10 -0.403 8.936 2.283 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.523 8.110 2.920 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.358 8.117 1.252 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.687 7.815 2.004 1.00 0.61 C ATOM 0 H ILE A 10 -1.156 10.060 4.386 1.00 0.58 H new ATOM 0 HA ILE A 10 1.003 8.558 3.865 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.847 9.792 1.775 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -1.106 7.166 3.271 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.894 8.640 3.797 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.331 7.773 0.480 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.134 8.734 0.798 1.00 0.54 H new ATOM 0 HG23 ILE A 10 0.817 7.256 1.738 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.431 7.226 2.540 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.135 8.751 1.672 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.335 7.254 1.138 1.00 0.61 H new ATOM 169 N THR A 11 2.876 10.049 3.246 1.00 0.30 N ATOM 170 CA THR A 11 4.038 10.774 2.769 1.00 0.27 C ATOM 171 C THR A 11 5.153 9.818 2.392 1.00 0.22 C ATOM 172 O THR A 11 5.127 8.641 2.750 1.00 0.24 O ATOM 173 CB THR A 11 4.565 11.758 3.831 1.00 0.33 C ATOM 174 OG1 THR A 11 4.640 11.112 5.107 1.00 0.38 O ATOM 175 CG2 THR A 11 3.670 12.983 3.928 1.00 0.39 C ATOM 0 H THR A 11 3.078 9.371 3.981 1.00 0.30 H new ATOM 0 HA THR A 11 3.722 11.336 1.890 1.00 0.27 H new ATOM 0 HB THR A 11 5.562 12.080 3.530 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.744 11.062 5.502 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.063 13.662 4.684 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.642 13.491 2.964 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.662 12.676 4.205 1.00 0.39 H new ATOM 183 N SER A 12 6.131 10.335 1.670 1.00 0.21 N ATOM 184 CA SER A 12 7.261 9.531 1.233 1.00 0.20 C ATOM 185 C SER A 12 8.370 9.562 2.277 1.00 0.25 C ATOM 186 O SER A 12 8.897 10.624 2.610 1.00 0.37 O ATOM 187 CB SER A 12 7.770 10.036 -0.115 1.00 0.26 C ATOM 188 OG SER A 12 9.159 9.800 -0.266 1.00 0.58 O ATOM 0 H SER A 12 6.166 11.310 1.373 1.00 0.21 H new ATOM 0 HA SER A 12 6.936 8.497 1.115 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.226 9.541 -0.919 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.569 11.104 -0.204 1.00 0.26 H new ATOM 0 HG SER A 12 9.327 9.385 -1.138 1.00 0.58 H new ATOM 194 N GLU A 13 8.719 8.386 2.787 1.00 0.19 N ATOM 195 CA GLU A 13 9.749 8.273 3.815 1.00 0.26 C ATOM 196 C GLU A 13 10.612 7.038 3.595 1.00 0.19 C ATOM 197 O GLU A 13 10.189 6.080 2.950 1.00 0.16 O ATOM 198 CB GLU A 13 9.110 8.216 5.205 1.00 0.36 C ATOM 199 CG GLU A 13 8.137 7.062 5.380 1.00 1.32 C ATOM 200 CD GLU A 13 7.713 6.873 6.823 1.00 1.92 C ATOM 201 OE1 GLU A 13 7.003 7.755 7.353 1.00 2.36 O ATOM 202 OE2 GLU A 13 8.088 5.844 7.425 1.00 2.55 O ATOM 0 H GLU A 13 8.304 7.497 2.506 1.00 0.19 H new ATOM 0 HA GLU A 13 10.386 9.155 3.747 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.897 8.134 5.955 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.587 9.153 5.394 1.00 0.36 H new ATOM 0 HG2 GLU A 13 7.254 7.239 4.766 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.599 6.144 5.017 1.00 1.32 H new ATOM 209 N THR A 14 11.821 7.066 4.145 1.00 0.23 N ATOM 210 CA THR A 14 12.749 5.955 4.002 1.00 0.20 C ATOM 211 C THR A 14 12.266 4.725 4.766 1.00 0.21 C ATOM 212 O THR A 14 11.569 4.840 5.774 1.00 0.24 O ATOM 213 CB THR A 14 14.155 6.337 4.490 1.00 0.23 C ATOM 214 OG1 THR A 14 14.551 7.587 3.912 1.00 0.29 O ATOM 215 CG2 THR A 14 15.162 5.261 4.116 1.00 0.25 C ATOM 0 H THR A 14 12.180 7.847 4.694 1.00 0.23 H new ATOM 0 HA THR A 14 12.795 5.716 2.940 1.00 0.20 H new ATOM 0 HB THR A 14 14.128 6.431 5.576 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.447 7.825 4.229 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.152 5.550 4.470 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.873 4.316 4.577 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.184 5.144 3.032 1.00 0.25 H new ATOM 223 N CYS A 15 12.644 3.548 4.275 1.00 0.23 N ATOM 224 CA CYS A 15 12.250 2.289 4.896 1.00 0.29 C ATOM 225 C CYS A 15 13.143 1.943 6.081 1.00 0.28 C ATOM 226 O CYS A 15 14.092 2.660 6.396 1.00 0.29 O ATOM 227 CB CYS A 15 12.308 1.156 3.872 1.00 0.35 C ATOM 228 SG CYS A 15 11.205 1.387 2.445 1.00 0.81 S ATOM 0 H CYS A 15 13.226 3.441 3.444 1.00 0.23 H new ATOM 0 HA CYS A 15 11.229 2.409 5.259 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.333 1.057 3.513 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.052 0.220 4.368 1.00 0.35 H new ATOM 233 N ALA A 16 12.819 0.829 6.729 1.00 0.34 N ATOM 234 CA ALA A 16 13.576 0.352 7.878 1.00 0.36 C ATOM 235 C ALA A 16 14.874 -0.316 7.427 1.00 0.32 C ATOM 236 O ALA A 16 15.010 -0.682 6.260 1.00 0.29 O ATOM 237 CB ALA A 16 12.728 -0.624 8.683 1.00 0.39 C ATOM 0 H ALA A 16 12.030 0.236 6.474 1.00 0.34 H new ATOM 0 HA ALA A 16 13.834 1.203 8.508 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.298 -0.979 9.542 1.00 0.39 H new ATOM 0 HB2 ALA A 16 11.825 -0.121 9.029 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.453 -1.471 8.055 1.00 0.39 H new ATOM 243 N PRO A 17 15.854 -0.481 8.338 1.00 0.38 N ATOM 244 CA PRO A 17 17.130 -1.119 8.004 1.00 0.40 C ATOM 245 C PRO A 17 16.936 -2.526 7.454 1.00 0.35 C ATOM 246 O PRO A 17 16.286 -3.364 8.080 1.00 0.36 O ATOM 247 CB PRO A 17 17.886 -1.164 9.338 1.00 0.50 C ATOM 248 CG PRO A 17 16.851 -0.932 10.387 1.00 0.61 C ATOM 249 CD PRO A 17 15.806 -0.064 9.749 1.00 0.47 C ATOM 0 HA PRO A 17 17.664 -0.572 7.226 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.379 -2.126 9.478 1.00 0.50 H new ATOM 0 HB3 PRO A 17 18.662 -0.400 9.376 1.00 0.50 H new ATOM 0 HG2 PRO A 17 16.422 -1.874 10.727 1.00 0.61 H new ATOM 0 HG3 PRO A 17 17.283 -0.445 11.261 1.00 0.61 H new ATOM 0 HD2 PRO A 17 14.821 -0.229 10.186 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.034 0.996 9.866 1.00 0.47 H new ATOM 257 N GLY A 18 17.502 -2.779 6.280 1.00 0.36 N ATOM 258 CA GLY A 18 17.375 -4.084 5.658 1.00 0.35 C ATOM 259 C GLY A 18 16.370 -4.091 4.522 1.00 0.32 C ATOM 260 O GLY A 18 16.421 -4.954 3.646 1.00 0.34 O ATOM 0 H GLY A 18 18.048 -2.102 5.746 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.348 -4.399 5.280 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.074 -4.813 6.410 1.00 0.35 H new ATOM 264 N GLN A 19 15.452 -3.128 4.539 1.00 0.28 N ATOM 265 CA GLN A 19 14.431 -3.025 3.500 1.00 0.26 C ATOM 266 C GLN A 19 15.004 -2.370 2.247 1.00 0.20 C ATOM 267 O GLN A 19 16.035 -1.700 2.303 1.00 0.41 O ATOM 268 CB GLN A 19 13.237 -2.211 4.006 1.00 0.40 C ATOM 269 CG GLN A 19 12.814 -2.556 5.422 1.00 0.48 C ATOM 270 CD GLN A 19 12.047 -3.856 5.501 1.00 0.59 C ATOM 271 OE1 GLN A 19 10.738 -3.769 5.324 1.00 1.44 O flip ATOM 272 NE2 GLN A 19 12.624 -4.924 5.709 1.00 0.53 N flip ATOM 0 H GLN A 19 15.394 -2.409 5.260 1.00 0.28 H new ATOM 0 HA GLN A 19 14.097 -4.032 3.250 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.487 -1.151 3.960 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.392 -2.369 3.336 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.699 -2.622 6.055 1.00 0.48 H new ATOM 0 HG3 GLN A 19 12.197 -1.750 5.819 1.00 0.48 H new ATOM 0 HE21 GLN A 19 13.636 -4.940 5.839 1.00 0.53 H new ATOM 0 HE22 GLN A 19 12.090 -5.792 5.751 1.00 0.53 H new ATOM 281 N ASN A 20 14.330 -2.566 1.118 1.00 0.19 N ATOM 282 CA ASN A 20 14.778 -1.988 -0.145 1.00 0.21 C ATOM 283 C ASN A 20 13.627 -1.885 -1.144 1.00 0.17 C ATOM 284 O ASN A 20 13.818 -1.450 -2.279 1.00 0.21 O ATOM 285 CB ASN A 20 15.911 -2.826 -0.740 1.00 0.36 C ATOM 286 CG ASN A 20 16.929 -1.985 -1.488 1.00 1.26 C ATOM 287 OD1 ASN A 20 18.100 -2.355 -1.587 1.00 2.05 O ATOM 288 ND2 ASN A 20 16.494 -0.847 -2.016 1.00 2.02 N ATOM 0 H ASN A 20 13.475 -3.118 1.051 1.00 0.19 H new ATOM 0 HA ASN A 20 15.145 -0.982 0.059 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.413 -3.371 0.059 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.491 -3.569 -1.418 1.00 0.36 H new ATOM 0 HD21 ASN A 20 17.138 -0.243 -2.526 1.00 2.02 H new ATOM 0 HD22 ASN A 20 15.516 -0.577 -1.911 1.00 2.02 H new ATOM 295 N LEU A 21 12.434 -2.288 -0.718 1.00 0.18 N ATOM 296 CA LEU A 21 11.261 -2.238 -1.581 1.00 0.18 C ATOM 297 C LEU A 21 10.045 -1.706 -0.844 1.00 0.21 C ATOM 298 O LEU A 21 10.034 -1.597 0.382 1.00 0.39 O ATOM 299 CB LEU A 21 10.942 -3.629 -2.129 1.00 0.21 C ATOM 300 CG LEU A 21 11.686 -4.018 -3.401 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.366 -5.452 -3.777 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.319 -3.080 -4.536 1.00 1.31 C ATOM 0 H LEU A 21 12.255 -2.652 0.218 1.00 0.18 H new ATOM 0 HA LEU A 21 11.495 -1.560 -2.402 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.167 -4.365 -1.357 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.871 -3.688 -2.323 1.00 0.21 H new ATOM 0 HG LEU A 21 12.757 -3.936 -3.217 1.00 0.70 H new ATOM 0 HD11 LEU A 21 11.903 -5.718 -4.687 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.670 -6.117 -2.968 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.294 -5.553 -3.946 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.858 -3.371 -5.437 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.246 -3.135 -4.721 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.588 -2.059 -4.266 1.00 1.31 H new ATOM 314 N CYS A 22 9.027 -1.370 -1.618 1.00 0.20 N ATOM 315 CA CYS A 22 7.772 -0.870 -1.080 1.00 0.21 C ATOM 316 C CYS A 22 6.636 -1.768 -1.548 1.00 0.20 C ATOM 317 O CYS A 22 6.612 -2.185 -2.706 1.00 0.31 O ATOM 318 CB CYS A 22 7.520 0.566 -1.545 1.00 0.24 C ATOM 319 SG CYS A 22 9.007 1.615 -1.609 1.00 0.35 S ATOM 0 H CYS A 22 9.046 -1.436 -2.636 1.00 0.20 H new ATOM 0 HA CYS A 22 7.825 -0.875 0.009 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.068 0.539 -2.536 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.794 1.028 -0.876 1.00 0.24 H new ATOM 324 N TYR A 23 5.697 -2.070 -0.660 1.00 0.21 N ATOM 325 CA TYR A 23 4.582 -2.927 -1.022 1.00 0.20 C ATOM 326 C TYR A 23 3.260 -2.219 -0.791 1.00 0.19 C ATOM 327 O TYR A 23 3.102 -1.448 0.159 1.00 0.20 O ATOM 328 CB TYR A 23 4.614 -4.255 -0.255 1.00 0.22 C ATOM 329 CG TYR A 23 4.331 -4.131 1.226 1.00 0.21 C ATOM 330 CD1 TYR A 23 3.026 -4.089 1.704 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.368 -4.064 2.147 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.763 -3.981 3.053 1.00 0.23 C ATOM 333 CE2 TYR A 23 5.114 -3.957 3.501 1.00 0.23 C ATOM 334 CZ TYR A 23 3.810 -3.916 3.948 1.00 0.23 C ATOM 335 OH TYR A 23 3.552 -3.809 5.296 1.00 0.25 O ATOM 0 H TYR A 23 5.687 -1.737 0.304 1.00 0.21 H new ATOM 0 HA TYR A 23 4.679 -3.152 -2.084 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.883 -4.933 -0.696 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.594 -4.713 -0.388 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.204 -4.142 1.006 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.390 -4.096 1.799 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.743 -3.948 3.407 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.932 -3.906 4.205 1.00 0.23 H new ATOM 0 HH TYR A 23 4.398 -3.776 5.789 1.00 0.25 H new ATOM 345 N THR A 24 2.323 -2.492 -1.676 1.00 0.18 N ATOM 346 CA THR A 24 0.994 -1.909 -1.603 1.00 0.18 C ATOM 347 C THR A 24 -0.060 -3.005 -1.619 1.00 0.16 C ATOM 348 O THR A 24 -0.251 -3.676 -2.628 1.00 0.18 O ATOM 349 CB THR A 24 0.733 -0.937 -2.772 1.00 0.22 C ATOM 350 OG1 THR A 24 1.692 0.127 -2.750 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.672 -0.356 -2.695 1.00 0.25 C ATOM 0 H THR A 24 2.459 -3.123 -2.466 1.00 0.18 H new ATOM 0 HA THR A 24 0.934 -1.348 -0.670 1.00 0.18 H new ATOM 0 HB THR A 24 0.828 -1.496 -3.703 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.595 -0.245 -2.828 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.830 0.326 -3.531 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.403 -1.163 -2.742 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.791 0.186 -1.757 1.00 0.25 H new ATOM 359 N LYS A 25 -0.747 -3.167 -0.500 1.00 0.16 N ATOM 360 CA LYS A 25 -1.775 -4.187 -0.372 1.00 0.17 C ATOM 361 C LYS A 25 -3.143 -3.614 -0.696 1.00 0.16 C ATOM 362 O LYS A 25 -3.570 -2.639 -0.089 1.00 0.19 O ATOM 363 CB LYS A 25 -1.790 -4.734 1.054 1.00 0.23 C ATOM 364 CG LYS A 25 -1.618 -6.236 1.145 1.00 0.35 C ATOM 365 CD LYS A 25 -0.270 -6.594 1.741 1.00 0.60 C ATOM 366 CE LYS A 25 -0.047 -8.096 1.775 1.00 0.69 C ATOM 367 NZ LYS A 25 0.303 -8.634 0.433 1.00 0.75 N ATOM 0 H LYS A 25 -0.610 -2.601 0.338 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.548 -4.989 -1.075 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.995 -4.253 1.624 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.733 -4.458 1.527 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.414 -6.660 1.757 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -1.709 -6.677 0.152 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.521 -6.123 1.158 1.00 0.60 H new ATOM 0 HD3 LYS A 25 -0.202 -6.194 2.753 1.00 0.60 H new ATOM 0 HE2 LYS A 25 0.752 -8.329 2.479 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -0.948 -8.589 2.140 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.040 -9.639 0.382 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 -0.212 -8.104 -0.299 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.326 -8.536 0.276 1.00 0.75 H new ATOM 381 N THR A 26 -3.824 -4.227 -1.651 1.00 0.18 N ATOM 382 CA THR A 26 -5.152 -3.775 -2.044 1.00 0.21 C ATOM 383 C THR A 26 -6.182 -4.850 -1.723 1.00 0.24 C ATOM 384 O THR A 26 -6.042 -5.998 -2.143 1.00 0.28 O ATOM 385 CB THR A 26 -5.221 -3.423 -3.540 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.180 -4.617 -4.331 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.070 -2.510 -3.934 1.00 0.31 C ATOM 0 H THR A 26 -3.482 -5.037 -2.168 1.00 0.18 H new ATOM 0 HA THR A 26 -5.371 -2.869 -1.478 1.00 0.21 H new ATOM 0 HB THR A 26 -6.160 -2.901 -3.723 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.521 -5.370 -3.805 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.139 -2.275 -4.996 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.121 -1.589 -3.354 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.123 -3.012 -3.735 1.00 0.31 H new ATOM 395 N TRP A 27 -7.215 -4.475 -0.979 1.00 0.25 N ATOM 396 CA TRP A 27 -8.244 -5.428 -0.583 1.00 0.31 C ATOM 397 C TRP A 27 -9.531 -4.715 -0.160 1.00 0.37 C ATOM 398 O TRP A 27 -9.562 -3.493 -0.003 1.00 0.38 O ATOM 399 CB TRP A 27 -7.717 -6.294 0.574 1.00 0.32 C ATOM 400 CG TRP A 27 -7.016 -5.482 1.623 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.325 -4.212 1.982 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.896 -5.859 2.441 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.476 -3.765 2.950 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.594 -4.753 3.258 1.00 0.32 C ATOM 405 CE3 TRP A 27 -5.120 -7.011 2.567 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.558 -4.762 4.183 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -4.089 -7.013 3.489 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.817 -5.898 4.284 1.00 0.39 C ATOM 0 H TRP A 27 -7.362 -3.524 -0.640 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.480 -6.059 -1.440 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.549 -6.831 1.030 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -7.031 -7.044 0.180 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -8.133 -3.634 1.559 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.499 -2.838 3.375 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.319 -7.881 1.959 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.349 -3.900 4.799 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.480 -7.898 3.597 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -3.003 -5.938 4.992 1.00 0.39 H new ATOM 419 N CYS A 28 -10.589 -5.496 0.016 1.00 0.45 N ATOM 420 CA CYS A 28 -11.886 -4.970 0.432 1.00 0.54 C ATOM 421 C CYS A 28 -12.775 -6.099 0.952 1.00 0.62 C ATOM 422 O CYS A 28 -13.171 -6.982 0.191 1.00 0.64 O ATOM 423 CB CYS A 28 -12.562 -4.251 -0.742 1.00 0.59 C ATOM 424 SG CYS A 28 -14.382 -4.405 -0.794 1.00 1.31 S ATOM 0 H CYS A 28 -10.575 -6.506 -0.124 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.733 -4.254 1.239 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.303 -3.193 -0.699 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -12.152 -4.642 -1.673 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.843 -3.758 -1.823 1.00 1.31 H new ATOM 534 N LYS A 37 -13.021 0.477 1.255 1.00 0.68 N ATOM 535 CA LYS A 37 -11.870 -0.297 0.833 1.00 0.57 C ATOM 536 C LYS A 37 -10.627 0.093 1.620 1.00 0.52 C ATOM 537 O LYS A 37 -10.442 1.254 1.987 1.00 0.60 O ATOM 538 CB LYS A 37 -11.624 -0.102 -0.663 1.00 0.62 C ATOM 539 CG LYS A 37 -12.772 -0.582 -1.535 1.00 0.84 C ATOM 540 CD LYS A 37 -12.412 -0.516 -3.010 1.00 1.27 C ATOM 541 CE LYS A 37 -13.547 -1.025 -3.884 1.00 1.92 C ATOM 542 NZ LYS A 37 -13.183 -1.018 -5.328 1.00 2.59 N ATOM 0 HA LYS A 37 -12.081 -1.348 1.028 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.447 0.956 -0.859 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.716 -0.635 -0.946 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.031 -1.606 -1.267 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.655 0.029 -1.346 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -12.175 0.513 -3.282 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.516 -1.109 -3.194 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -13.812 -2.038 -3.581 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -14.430 -0.405 -3.729 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -13.984 -1.372 -5.890 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -12.955 -0.047 -5.624 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -12.356 -1.630 -5.480 1.00 2.59 H new ATOM 556 N VAL A 38 -9.780 -0.893 1.874 1.00 0.44 N ATOM 557 CA VAL A 38 -8.545 -0.678 2.616 1.00 0.42 C ATOM 558 C VAL A 38 -7.340 -0.976 1.732 1.00 0.33 C ATOM 559 O VAL A 38 -7.441 -1.733 0.768 1.00 0.29 O ATOM 560 CB VAL A 38 -8.493 -1.568 3.878 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.244 -1.295 4.710 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.745 -1.359 4.712 1.00 1.21 C ATOM 0 H VAL A 38 -9.926 -1.857 1.575 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.518 0.367 2.926 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.447 -2.608 3.554 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.244 -1.940 5.589 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.356 -1.498 4.111 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.238 -0.252 5.026 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.700 -1.990 5.600 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -9.811 -0.313 5.013 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.623 -1.623 4.123 1.00 1.21 H new ATOM 572 N ILE A 39 -6.213 -0.352 2.046 1.00 0.33 N ATOM 573 CA ILE A 39 -4.985 -0.562 1.291 1.00 0.28 C ATOM 574 C ILE A 39 -3.764 -0.372 2.185 1.00 0.33 C ATOM 575 O ILE A 39 -3.422 0.752 2.544 1.00 0.55 O ATOM 576 CB ILE A 39 -4.891 0.386 0.074 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.913 -0.013 -0.993 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.484 0.374 -0.504 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.027 0.983 -2.127 1.00 0.40 C ATOM 0 H ILE A 39 -6.124 0.306 2.821 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.006 -1.588 0.922 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.117 1.399 0.407 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.638 -0.986 -1.401 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.890 -0.129 -0.523 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.437 1.047 -1.360 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.776 0.703 0.256 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.230 -0.637 -0.823 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.770 0.634 -2.845 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.332 1.952 -1.731 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.061 1.082 -2.623 1.00 0.40 H new ATOM 591 N GLU A 40 -3.107 -1.478 2.533 1.00 0.22 N ATOM 592 CA GLU A 40 -1.929 -1.431 3.398 1.00 0.24 C ATOM 593 C GLU A 40 -0.700 -0.917 2.648 1.00 0.26 C ATOM 594 O GLU A 40 -0.491 -1.236 1.481 1.00 0.54 O ATOM 595 CB GLU A 40 -1.649 -2.819 3.992 1.00 0.28 C ATOM 596 CG GLU A 40 -0.414 -2.867 4.878 1.00 0.62 C ATOM 597 CD GLU A 40 -0.554 -2.007 6.119 1.00 1.31 C ATOM 598 OE1 GLU A 40 -1.175 -2.473 7.097 1.00 1.43 O ATOM 599 OE2 GLU A 40 -0.041 -0.869 6.114 1.00 2.21 O ATOM 0 H GLU A 40 -3.370 -2.416 2.230 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.139 -0.732 4.208 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.515 -3.137 4.573 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.530 -3.535 3.179 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.224 -3.898 5.175 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.452 -2.535 4.306 1.00 0.62 H new ATOM 606 N LEU A 41 0.105 -0.112 3.336 1.00 0.19 N ATOM 607 CA LEU A 41 1.325 0.457 2.762 1.00 0.22 C ATOM 608 C LEU A 41 2.517 0.156 3.665 1.00 0.21 C ATOM 609 O LEU A 41 2.410 0.246 4.888 1.00 0.29 O ATOM 610 CB LEU A 41 1.177 1.977 2.601 1.00 0.34 C ATOM 611 CG LEU A 41 0.836 2.492 1.200 1.00 0.36 C ATOM 612 CD1 LEU A 41 -0.073 1.529 0.450 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.190 3.868 1.282 1.00 1.30 C ATOM 0 H LEU A 41 -0.067 0.164 4.303 1.00 0.19 H new ATOM 0 HA LEU A 41 1.490 0.008 1.783 1.00 0.22 H new ATOM 0 HB2 LEU A 41 0.401 2.317 3.286 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.109 2.445 2.917 1.00 0.34 H new ATOM 0 HG LEU A 41 1.770 2.568 0.643 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.292 1.931 -0.539 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.424 0.564 0.348 1.00 1.06 H new ATOM 0 HD13 LEU A 41 -1.003 1.401 1.003 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.046 4.220 0.278 1.00 1.30 H new ATOM 0 HD22 LEU A 41 -0.726 3.805 1.869 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.879 4.566 1.758 1.00 1.30 H new ATOM 625 N GLY A 42 3.651 -0.204 3.069 1.00 0.21 N ATOM 626 CA GLY A 42 4.827 -0.504 3.868 1.00 0.22 C ATOM 627 C GLY A 42 6.062 -0.799 3.040 1.00 0.20 C ATOM 628 O GLY A 42 6.085 -0.560 1.832 1.00 0.24 O ATOM 0 H GLY A 42 3.776 -0.293 2.061 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.034 0.340 4.526 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.614 -1.362 4.506 1.00 0.22 H new ATOM 632 N CYS A 43 7.093 -1.319 3.702 1.00 0.21 N ATOM 633 CA CYS A 43 8.348 -1.657 3.049 1.00 0.21 C ATOM 634 C CYS A 43 8.677 -3.134 3.238 1.00 0.17 C ATOM 635 O CYS A 43 8.233 -3.756 4.202 1.00 0.22 O ATOM 636 CB CYS A 43 9.474 -0.803 3.626 1.00 0.26 C ATOM 637 SG CYS A 43 9.367 0.962 3.190 1.00 1.25 S ATOM 0 H CYS A 43 7.079 -1.516 4.703 1.00 0.21 H new ATOM 0 HA CYS A 43 8.246 -1.459 1.982 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.468 -0.899 4.712 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.429 -1.195 3.276 1.00 0.26 H new ATOM 642 N ALA A 44 9.456 -3.692 2.315 1.00 0.19 N ATOM 643 CA ALA A 44 9.842 -5.093 2.397 1.00 0.19 C ATOM 644 C ALA A 44 11.153 -5.342 1.668 1.00 0.18 C ATOM 645 O ALA A 44 11.442 -4.706 0.657 1.00 0.20 O ATOM 646 CB ALA A 44 8.739 -5.977 1.834 1.00 0.23 C ATOM 0 H ALA A 44 9.830 -3.196 1.506 1.00 0.19 H new ATOM 0 HA ALA A 44 9.990 -5.345 3.447 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.041 -7.022 1.901 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.824 -5.826 2.406 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.561 -5.717 0.790 1.00 0.23 H new ATOM 652 N ALA A 45 11.954 -6.261 2.197 1.00 0.19 N ATOM 653 CA ALA A 45 13.230 -6.597 1.584 1.00 0.21 C ATOM 654 C ALA A 45 13.012 -7.129 0.176 1.00 0.20 C ATOM 655 O ALA A 45 13.884 -7.020 -0.686 1.00 0.22 O ATOM 656 CB ALA A 45 13.971 -7.620 2.432 1.00 0.24 C ATOM 0 H ALA A 45 11.741 -6.784 3.046 1.00 0.19 H new ATOM 0 HA ALA A 45 13.838 -5.695 1.524 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.924 -7.862 1.961 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.151 -7.208 3.425 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.369 -8.525 2.519 1.00 0.24 H new ATOM 662 N THR A 46 11.831 -7.699 -0.043 1.00 0.19 N ATOM 663 CA THR A 46 11.471 -8.255 -1.340 1.00 0.21 C ATOM 664 C THR A 46 9.958 -8.243 -1.537 1.00 0.20 C ATOM 665 O THR A 46 9.200 -8.442 -0.587 1.00 0.22 O ATOM 666 CB THR A 46 11.977 -9.700 -1.493 1.00 0.24 C ATOM 667 OG1 THR A 46 11.776 -10.424 -0.272 1.00 0.25 O ATOM 668 CG2 THR A 46 13.450 -9.728 -1.872 1.00 0.31 C ATOM 0 H THR A 46 11.104 -7.787 0.667 1.00 0.19 H new ATOM 0 HA THR A 46 11.945 -7.628 -2.095 1.00 0.21 H new ATOM 0 HB THR A 46 11.408 -10.174 -2.293 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.099 -11.343 -0.379 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.780 -10.762 -1.973 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.592 -9.207 -2.819 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.035 -9.235 -1.096 1.00 0.31 H new ATOM 676 N CYS A 47 9.529 -8.000 -2.774 1.00 0.21 N ATOM 677 CA CYS A 47 8.109 -7.971 -3.110 1.00 0.24 C ATOM 678 C CYS A 47 7.371 -9.157 -2.481 1.00 0.25 C ATOM 679 O CYS A 47 7.735 -10.308 -2.717 1.00 0.32 O ATOM 680 CB CYS A 47 7.941 -8.009 -4.629 1.00 0.29 C ATOM 681 SG CYS A 47 6.217 -8.192 -5.185 1.00 0.32 S ATOM 0 H CYS A 47 10.149 -7.820 -3.563 1.00 0.21 H new ATOM 0 HA CYS A 47 7.680 -7.051 -2.713 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.352 -7.092 -5.052 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.529 -8.835 -5.028 1.00 0.29 H new ATOM 686 N PRO A 48 6.322 -8.898 -1.671 1.00 0.27 N ATOM 687 CA PRO A 48 5.555 -9.960 -1.023 1.00 0.33 C ATOM 688 C PRO A 48 4.512 -10.561 -1.961 1.00 0.36 C ATOM 689 O PRO A 48 4.187 -9.979 -2.995 1.00 0.36 O ATOM 690 CB PRO A 48 4.892 -9.224 0.137 1.00 0.38 C ATOM 691 CG PRO A 48 4.640 -7.865 -0.400 1.00 0.49 C ATOM 692 CD PRO A 48 5.792 -7.559 -1.320 1.00 0.35 C ATOM 0 HA PRO A 48 6.170 -10.805 -0.714 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.966 -9.711 0.442 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.540 -9.194 1.013 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.692 -7.828 -0.937 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.579 -7.133 0.405 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.465 -7.013 -2.205 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.546 -6.945 -0.828 1.00 0.35 H new ATOM 700 N THR A 49 3.989 -11.727 -1.596 1.00 0.42 N ATOM 701 CA THR A 49 2.994 -12.406 -2.420 1.00 0.49 C ATOM 702 C THR A 49 1.595 -12.300 -1.828 1.00 0.50 C ATOM 703 O THR A 49 1.424 -12.019 -0.642 1.00 0.54 O ATOM 704 CB THR A 49 3.342 -13.893 -2.610 1.00 0.63 C ATOM 705 OG1 THR A 49 3.762 -14.464 -1.365 1.00 0.69 O ATOM 706 CG2 THR A 49 4.436 -14.061 -3.651 1.00 0.68 C ATOM 0 H THR A 49 4.236 -12.220 -0.738 1.00 0.42 H new ATOM 0 HA THR A 49 3.007 -11.903 -3.387 1.00 0.49 H new ATOM 0 HB THR A 49 2.449 -14.412 -2.959 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.979 -15.411 -1.496 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.666 -15.120 -3.769 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.097 -13.655 -4.604 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.331 -13.529 -3.328 1.00 0.68 H new ATOM 714 N VAL A 50 0.599 -12.530 -2.677 1.00 0.54 N ATOM 715 CA VAL A 50 -0.800 -12.470 -2.268 1.00 0.58 C ATOM 716 C VAL A 50 -1.577 -13.666 -2.804 1.00 0.75 C ATOM 717 O VAL A 50 -1.009 -14.551 -3.445 1.00 0.84 O ATOM 718 CB VAL A 50 -1.477 -11.177 -2.763 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.851 -9.957 -2.107 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.392 -11.076 -4.278 1.00 0.57 C ATOM 0 H VAL A 50 0.737 -12.762 -3.661 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.811 -12.485 -1.178 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.529 -11.212 -2.481 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.344 -9.055 -2.471 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -0.970 -10.024 -1.026 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.210 -9.915 -2.354 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.875 -10.157 -4.609 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.346 -11.066 -4.584 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.894 -11.932 -4.728 1.00 0.57 H new ATOM 730 N GLU A 51 -2.881 -13.689 -2.538 1.00 0.81 N ATOM 731 CA GLU A 51 -3.732 -14.775 -3.003 1.00 0.98 C ATOM 732 C GLU A 51 -4.724 -14.279 -4.060 1.00 0.93 C ATOM 733 O GLU A 51 -4.343 -13.549 -4.974 1.00 0.92 O ATOM 734 CB GLU A 51 -4.462 -15.425 -1.823 1.00 1.09 C ATOM 735 CG GLU A 51 -5.243 -14.447 -0.961 1.00 0.99 C ATOM 736 CD GLU A 51 -5.826 -15.104 0.274 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.641 -16.037 0.122 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.467 -14.684 1.394 1.00 1.31 O ATOM 0 H GLU A 51 -3.368 -12.969 -2.004 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.101 -15.530 -3.471 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.146 -16.182 -2.206 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.733 -15.941 -1.198 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.588 -13.629 -0.660 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.048 -14.010 -1.551 1.00 0.99 H new ATOM 745 N SER A 52 -5.989 -14.674 -3.937 1.00 0.98 N ATOM 746 CA SER A 52 -7.006 -14.276 -4.903 1.00 0.97 C ATOM 747 C SER A 52 -7.611 -12.910 -4.586 1.00 0.78 C ATOM 748 O SER A 52 -7.296 -11.916 -5.244 1.00 0.75 O ATOM 749 CB SER A 52 -8.111 -15.330 -4.972 1.00 1.11 C ATOM 750 OG SER A 52 -9.096 -14.974 -5.927 1.00 1.15 O ATOM 0 H SER A 52 -6.332 -15.267 -3.181 1.00 0.98 H new ATOM 0 HA SER A 52 -6.511 -14.196 -5.871 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.680 -16.297 -5.232 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.574 -15.441 -3.991 1.00 1.11 H new ATOM 0 HG SER A 52 -9.791 -15.665 -5.953 1.00 1.15 H new ATOM 756 N TYR A 53 -8.481 -12.864 -3.580 1.00 0.73 N ATOM 757 CA TYR A 53 -9.149 -11.621 -3.202 1.00 0.62 C ATOM 758 C TYR A 53 -8.154 -10.532 -2.816 1.00 0.57 C ATOM 759 O TYR A 53 -8.482 -9.345 -2.850 1.00 0.72 O ATOM 760 CB TYR A 53 -10.128 -11.865 -2.046 1.00 0.64 C ATOM 761 CG TYR A 53 -9.469 -12.306 -0.756 1.00 0.69 C ATOM 762 CD1 TYR A 53 -8.879 -11.380 0.094 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.431 -13.648 -0.392 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.271 -11.776 1.270 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.827 -14.052 0.784 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.268 -13.118 1.618 1.00 0.94 C ATOM 767 OH TYR A 53 -7.645 -13.511 2.780 1.00 1.10 O ATOM 0 H TYR A 53 -8.740 -13.671 -3.013 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.701 -11.275 -4.076 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.688 -10.949 -1.860 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.849 -12.623 -2.350 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -8.896 -10.333 -0.168 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.881 -14.387 -1.039 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -7.802 -11.046 1.913 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.795 -15.100 1.045 1.00 1.05 H new ATOM 0 HH TYR A 53 -6.809 -13.974 2.563 1.00 1.10 H new ATOM 777 N GLN A 54 -6.942 -10.932 -2.450 1.00 0.61 N ATOM 778 CA GLN A 54 -5.920 -9.979 -2.051 1.00 0.70 C ATOM 779 C GLN A 54 -4.925 -9.734 -3.184 1.00 0.66 C ATOM 780 O GLN A 54 -4.503 -10.666 -3.868 1.00 0.81 O ATOM 781 CB GLN A 54 -5.215 -10.506 -0.802 1.00 0.85 C ATOM 782 CG GLN A 54 -3.889 -9.839 -0.484 1.00 0.89 C ATOM 783 CD GLN A 54 -2.945 -10.783 0.230 1.00 1.62 C ATOM 784 OE1 GLN A 54 -3.080 -12.073 -0.062 1.00 2.37 O flip ATOM 785 NE2 GLN A 54 -2.109 -10.364 1.029 1.00 1.90 N flip ATOM 0 H GLN A 54 -6.646 -11.908 -2.422 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.387 -9.021 -1.824 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.881 -10.382 0.052 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -5.047 -11.576 -0.922 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.426 -9.491 -1.407 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.063 -8.960 0.137 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -2.043 -9.364 1.221 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -1.482 -11.016 1.500 1.00 1.90 H new ATOM 794 N ASP A 55 -4.560 -8.468 -3.374 1.00 0.50 N ATOM 795 CA ASP A 55 -3.619 -8.084 -4.419 1.00 0.46 C ATOM 796 C ASP A 55 -2.517 -7.202 -3.847 1.00 0.40 C ATOM 797 O ASP A 55 -2.660 -6.650 -2.756 1.00 0.38 O ATOM 798 CB ASP A 55 -4.350 -7.348 -5.542 1.00 0.49 C ATOM 799 CG ASP A 55 -4.433 -8.167 -6.815 1.00 0.70 C ATOM 800 OD1 ASP A 55 -5.246 -9.115 -6.860 1.00 0.90 O ATOM 801 OD2 ASP A 55 -3.686 -7.861 -7.767 1.00 0.84 O ATOM 0 H ASP A 55 -4.905 -7.688 -2.814 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.165 -8.988 -4.825 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.357 -7.094 -5.211 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -3.837 -6.409 -5.751 1.00 0.49 H new ATOM 806 N ILE A 56 -1.415 -7.074 -4.578 1.00 0.38 N ATOM 807 CA ILE A 56 -0.300 -6.258 -4.118 1.00 0.34 C ATOM 808 C ILE A 56 0.509 -5.667 -5.272 1.00 0.33 C ATOM 809 O ILE A 56 0.521 -6.199 -6.382 1.00 0.36 O ATOM 810 CB ILE A 56 0.649 -7.069 -3.212 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.682 -6.147 -2.562 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.340 -8.166 -4.008 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.718 -6.255 -1.056 1.00 0.55 C ATOM 0 H ILE A 56 -1.271 -7.521 -5.484 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.744 -5.439 -3.552 1.00 0.34 H new ATOM 0 HB ILE A 56 0.058 -7.537 -2.425 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.669 -6.382 -2.960 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.464 -5.116 -2.840 1.00 0.62 H new ATOM 0 HG21 ILE A 56 2.005 -8.727 -3.352 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.591 -8.838 -4.427 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.919 -7.719 -4.816 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.472 -5.575 -0.660 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.742 -5.991 -0.649 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.966 -7.277 -0.770 1.00 0.55 H new ATOM 825 N LYS A 57 1.180 -4.554 -4.986 1.00 0.34 N ATOM 826 CA LYS A 57 2.030 -3.878 -5.960 1.00 0.36 C ATOM 827 C LYS A 57 3.378 -3.559 -5.321 1.00 0.33 C ATOM 828 O LYS A 57 3.440 -2.882 -4.294 1.00 0.53 O ATOM 829 CB LYS A 57 1.370 -2.595 -6.460 1.00 0.40 C ATOM 830 CG LYS A 57 -0.038 -2.805 -6.994 1.00 1.32 C ATOM 831 CD LYS A 57 -0.672 -1.492 -7.422 1.00 1.62 C ATOM 832 CE LYS A 57 -2.053 -1.711 -8.018 1.00 2.06 C ATOM 833 NZ LYS A 57 -2.701 -0.427 -8.405 1.00 2.48 N ATOM 0 H LYS A 57 1.149 -4.097 -4.075 1.00 0.34 H new ATOM 0 HA LYS A 57 2.178 -4.538 -6.815 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.337 -1.872 -5.645 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.987 -2.161 -7.247 1.00 0.40 H new ATOM 0 HG2 LYS A 57 -0.009 -3.490 -7.842 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.653 -3.274 -6.226 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.746 -0.825 -6.563 1.00 1.62 H new ATOM 0 HD3 LYS A 57 -0.032 -0.999 -8.154 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -1.973 -2.355 -8.893 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -2.682 -2.232 -7.296 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -3.641 -0.620 -8.807 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -2.801 0.178 -7.565 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -2.114 0.058 -9.113 1.00 2.48 H new ATOM 847 N CYS A 58 4.451 -4.044 -5.931 1.00 0.23 N ATOM 848 CA CYS A 58 5.794 -3.829 -5.398 1.00 0.21 C ATOM 849 C CYS A 58 6.637 -2.966 -6.326 1.00 0.17 C ATOM 850 O CYS A 58 6.658 -3.171 -7.540 1.00 0.29 O ATOM 851 CB CYS A 58 6.477 -5.175 -5.158 1.00 0.31 C ATOM 852 SG CYS A 58 5.341 -6.472 -4.575 1.00 1.04 S ATOM 0 H CYS A 58 4.420 -4.588 -6.793 1.00 0.23 H new ATOM 0 HA CYS A 58 5.700 -3.296 -4.452 1.00 0.21 H new ATOM 0 HB2 CYS A 58 6.948 -5.505 -6.084 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.273 -5.044 -4.425 1.00 0.31 H new ATOM 857 N CYS A 59 7.335 -1.999 -5.736 1.00 0.20 N ATOM 858 CA CYS A 59 8.187 -1.089 -6.490 1.00 0.22 C ATOM 859 C CYS A 59 9.356 -0.627 -5.628 1.00 0.18 C ATOM 860 O CYS A 59 9.373 -0.862 -4.420 1.00 0.30 O ATOM 861 CB CYS A 59 7.390 0.128 -6.959 1.00 0.38 C ATOM 862 SG CYS A 59 5.733 -0.259 -7.614 1.00 0.68 S ATOM 0 H CYS A 59 7.325 -1.826 -4.731 1.00 0.20 H new ATOM 0 HA CYS A 59 8.568 -1.622 -7.361 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.284 0.821 -6.124 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.960 0.644 -7.731 1.00 0.38 H new ATOM 867 N SER A 60 10.326 0.038 -6.245 1.00 0.20 N ATOM 868 CA SER A 60 11.493 0.521 -5.518 1.00 0.21 C ATOM 869 C SER A 60 11.441 2.035 -5.322 1.00 0.16 C ATOM 870 O SER A 60 12.463 2.666 -5.045 1.00 0.22 O ATOM 871 CB SER A 60 12.774 0.129 -6.256 1.00 0.31 C ATOM 872 OG SER A 60 12.772 0.628 -7.583 1.00 1.22 O ATOM 0 H SER A 60 10.328 0.254 -7.242 1.00 0.20 H new ATOM 0 HA SER A 60 11.490 0.055 -4.533 1.00 0.21 H new ATOM 0 HB2 SER A 60 13.640 0.517 -5.720 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.870 -0.957 -6.273 1.00 0.31 H new ATOM 0 HG SER A 60 13.602 0.365 -8.033 1.00 1.22 H new ATOM 878 N THR A 61 10.248 2.612 -5.454 1.00 0.17 N ATOM 879 CA THR A 61 10.070 4.055 -5.287 1.00 0.18 C ATOM 880 C THR A 61 8.655 4.390 -4.819 1.00 0.15 C ATOM 881 O THR A 61 7.689 3.744 -5.226 1.00 0.15 O ATOM 882 CB THR A 61 10.344 4.820 -6.598 1.00 0.24 C ATOM 883 OG1 THR A 61 9.549 4.276 -7.658 1.00 1.25 O ATOM 884 CG2 THR A 61 11.815 4.758 -6.979 1.00 1.07 C ATOM 0 H THR A 61 9.391 2.105 -5.676 1.00 0.17 H new ATOM 0 HA THR A 61 10.791 4.366 -4.531 1.00 0.18 H new ATOM 0 HB THR A 61 10.077 5.864 -6.438 1.00 0.24 H new ATOM 0 HG1 THR A 61 9.727 4.768 -8.486 1.00 1.25 H new ATOM 0 HG21 THR A 61 11.974 5.307 -7.907 1.00 1.07 H new ATOM 0 HG22 THR A 61 12.415 5.204 -6.186 1.00 1.07 H new ATOM 0 HG23 THR A 61 12.112 3.718 -7.117 1.00 1.07 H new ATOM 892 N ASP A 62 8.540 5.399 -3.954 1.00 0.17 N ATOM 893 CA ASP A 62 7.245 5.831 -3.443 1.00 0.18 C ATOM 894 C ASP A 62 6.311 6.225 -4.581 1.00 0.17 C ATOM 895 O ASP A 62 5.100 6.025 -4.500 1.00 0.18 O ATOM 896 CB ASP A 62 7.412 7.015 -2.489 1.00 0.23 C ATOM 897 CG ASP A 62 8.060 8.210 -3.162 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.326 9.027 -3.756 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.301 8.330 -3.093 1.00 0.29 O ATOM 0 H ASP A 62 9.332 5.931 -3.594 1.00 0.17 H new ATOM 0 HA ASP A 62 6.806 4.992 -2.903 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.436 7.305 -2.099 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.018 6.709 -1.636 1.00 0.23 H new ATOM 904 N ASP A 63 6.884 6.785 -5.642 1.00 0.22 N ATOM 905 CA ASP A 63 6.104 7.209 -6.799 1.00 0.27 C ATOM 906 C ASP A 63 5.350 6.029 -7.406 1.00 0.25 C ATOM 907 O ASP A 63 4.501 6.204 -8.281 1.00 0.32 O ATOM 908 CB ASP A 63 7.020 7.842 -7.848 1.00 0.36 C ATOM 909 CG ASP A 63 6.252 8.394 -9.034 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.830 9.569 -8.973 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.073 7.653 -10.023 1.00 1.76 O ATOM 0 H ASP A 63 7.886 6.956 -5.724 1.00 0.22 H new ATOM 0 HA ASP A 63 5.376 7.949 -6.469 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.595 8.645 -7.386 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.735 7.098 -8.197 1.00 0.36 H new ATOM 916 N CYS A 64 5.665 4.828 -6.931 1.00 0.25 N ATOM 917 CA CYS A 64 5.024 3.616 -7.420 1.00 0.28 C ATOM 918 C CYS A 64 4.345 2.858 -6.279 1.00 0.25 C ATOM 919 O CYS A 64 3.710 1.827 -6.499 1.00 0.31 O ATOM 920 CB CYS A 64 6.055 2.726 -8.114 1.00 0.32 C ATOM 921 SG CYS A 64 5.355 1.249 -8.922 1.00 0.41 S ATOM 0 H CYS A 64 6.364 4.670 -6.205 1.00 0.25 H new ATOM 0 HA CYS A 64 4.255 3.897 -8.140 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.583 3.318 -8.862 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.794 2.407 -7.379 1.00 0.32 H new ATOM 926 N ASN A 65 4.480 3.379 -5.058 1.00 0.24 N ATOM 927 CA ASN A 65 3.865 2.756 -3.886 1.00 0.24 C ATOM 928 C ASN A 65 3.027 3.765 -3.097 1.00 0.25 C ATOM 929 O ASN A 65 3.320 4.039 -1.928 1.00 0.35 O ATOM 930 CB ASN A 65 4.930 2.150 -2.969 1.00 0.25 C ATOM 931 CG ASN A 65 4.366 1.065 -2.067 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.353 -0.110 -2.435 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.896 1.444 -0.878 1.00 0.46 N ATOM 0 H ASN A 65 5.008 4.228 -4.856 1.00 0.24 H new ATOM 0 HA ASN A 65 3.210 1.963 -4.247 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.734 1.733 -3.576 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.369 2.937 -2.356 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.509 0.751 -0.238 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.924 2.427 -0.608 1.00 0.46 H new ATOM 940 N PRO A 66 1.995 4.356 -3.739 1.00 0.25 N ATOM 941 CA PRO A 66 1.100 5.317 -3.108 1.00 0.29 C ATOM 942 C PRO A 66 -0.201 4.667 -2.645 1.00 0.31 C ATOM 943 O PRO A 66 -0.259 3.455 -2.438 1.00 0.64 O ATOM 944 CB PRO A 66 0.838 6.264 -4.272 1.00 0.34 C ATOM 945 CG PRO A 66 0.716 5.348 -5.444 1.00 0.46 C ATOM 946 CD PRO A 66 1.633 4.178 -5.161 1.00 0.30 C ATOM 0 HA PRO A 66 1.511 5.782 -2.212 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.072 6.845 -4.120 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.653 6.976 -4.402 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.314 5.014 -5.572 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.003 5.854 -6.366 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.131 3.225 -5.331 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.513 4.194 -5.804 1.00 0.30 H new ATOM 954 N HIS A 67 -1.240 5.480 -2.475 1.00 0.26 N ATOM 955 CA HIS A 67 -2.546 4.982 -2.064 1.00 0.30 C ATOM 956 C HIS A 67 -3.503 4.957 -3.260 1.00 0.39 C ATOM 957 O HIS A 67 -4.083 5.983 -3.616 1.00 0.56 O ATOM 958 CB HIS A 67 -3.123 5.857 -0.950 1.00 0.39 C ATOM 959 CG HIS A 67 -3.949 5.095 0.037 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.315 5.241 0.155 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.591 4.171 0.959 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.762 4.439 1.105 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.736 3.779 1.608 1.00 0.56 N ATOM 0 H HIS A 67 -1.201 6.489 -2.616 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.427 3.967 -1.686 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.305 6.349 -0.424 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.734 6.642 -1.395 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.591 3.809 1.149 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -6.791 4.340 1.417 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -4.785 3.089 2.358 1.00 0.56 H new ATOM 972 N PRO A 68 -3.677 3.783 -3.903 1.00 0.43 N ATOM 973 CA PRO A 68 -4.555 3.634 -5.074 1.00 0.57 C ATOM 974 C PRO A 68 -5.994 4.073 -4.809 1.00 0.75 C ATOM 975 O PRO A 68 -6.761 4.294 -5.747 1.00 0.94 O ATOM 976 CB PRO A 68 -4.499 2.130 -5.362 1.00 0.71 C ATOM 977 CG PRO A 68 -3.195 1.700 -4.802 1.00 0.86 C ATOM 978 CD PRO A 68 -3.038 2.502 -3.547 1.00 0.53 C ATOM 0 HA PRO A 68 -4.228 4.262 -5.902 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.328 1.603 -4.890 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -4.560 1.927 -6.431 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -3.187 0.630 -4.592 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.381 1.894 -5.500 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -3.529 2.026 -2.698 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -1.990 2.633 -3.278 1.00 0.53 H new