USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 609 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 76 GLN : amide:sc= -0.0482 K(o=-0.25,f=-0.91) USER MOD Set 1.2: A 77 THR OG1 : rot 180:sc= -0.204 USER MOD Set 2.1: A 57 SER OG : rot 138:sc= 1.5 USER MOD Set 2.2: A 70 THR OG1 : rot 50:sc= 0.751 USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.96 (180deg=0.00991) USER MOD Single : A 4 HIS : no HD1:sc= -0.0416 X(o=-0.042,f=-0.43) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.861 F(o=-3.5!,f=-0.86) USER MOD Single : A 12 SER OG : rot 180:sc= -0.351 USER MOD Single : A 17 SER OG : rot 170:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= 0.164 K(o=0.16,f=-6.1!) USER MOD Single : A 27 SER OG : rot 160:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0149 F(o=-0.97,f=-0.015) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -157:sc= -0.251 (180deg=-0.864) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.396 F(o=-1.8!,f=-0.4) USER MOD Single : A 49 LYS NZ :NH3+ 162:sc= -0.0251 (180deg=-0.232) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 131:sc= 0.828 USER MOD Single : A 74 GLN : amide:sc= -2.3! C(o=-2.3!,f=-6.7!) USER MOD Single : A 81 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0177) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.502 -3.503 -5.798 1.00 1.67 N ATOM 2 CA GLY A 1 12.965 -4.809 -5.348 1.00 1.24 C ATOM 3 C GLY A 1 11.783 -5.243 -6.188 1.00 0.92 C ATOM 4 O GLY A 1 11.169 -4.411 -6.855 1.00 1.00 O ATOM 0 H1 GLY A 1 14.416 -3.648 -6.272 1.00 1.67 H new ATOM 0 H2 GLY A 1 12.834 -3.063 -6.462 1.00 1.67 H new ATOM 0 H3 GLY A 1 13.634 -2.880 -4.976 1.00 1.67 H new ATOM 0 HA2 GLY A 1 13.749 -5.564 -5.404 1.00 1.24 H new ATOM 0 HA3 GLY A 1 12.664 -4.739 -4.303 1.00 1.24 H new ATOM 10 N PRO A 2 11.456 -6.544 -6.203 1.00 0.70 N ATOM 11 CA PRO A 2 10.315 -7.072 -6.959 1.00 0.54 C ATOM 12 C PRO A 2 8.997 -6.431 -6.544 1.00 0.42 C ATOM 13 O PRO A 2 8.750 -6.202 -5.356 1.00 0.41 O ATOM 14 CB PRO A 2 10.315 -8.563 -6.615 1.00 0.73 C ATOM 15 CG PRO A 2 11.715 -8.849 -6.206 1.00 0.95 C ATOM 16 CD PRO A 2 12.187 -7.612 -5.502 1.00 0.85 C ATOM 0 HA PRO A 2 10.407 -6.868 -8.026 1.00 0.54 H new ATOM 0 HB2 PRO A 2 9.613 -8.785 -5.811 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.020 -9.168 -7.472 1.00 0.73 H new ATOM 0 HG2 PRO A 2 11.762 -9.717 -5.548 1.00 0.95 H new ATOM 0 HG3 PRO A 2 12.339 -9.070 -7.072 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.949 -7.635 -4.439 1.00 0.85 H new ATOM 0 HD3 PRO A 2 13.267 -7.486 -5.584 1.00 0.85 H new ATOM 24 N GLU A 3 8.153 -6.152 -7.522 1.00 0.42 N ATOM 25 CA GLU A 3 6.878 -5.498 -7.262 1.00 0.34 C ATOM 26 C GLU A 3 5.810 -6.531 -6.917 1.00 0.32 C ATOM 27 O GLU A 3 5.665 -7.544 -7.603 1.00 0.45 O ATOM 28 CB GLU A 3 6.445 -4.663 -8.471 1.00 0.40 C ATOM 29 CG GLU A 3 5.302 -3.702 -8.167 1.00 0.46 C ATOM 30 CD GLU A 3 4.957 -2.803 -9.339 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.879 -2.178 -9.909 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.765 -2.718 -9.696 1.00 1.02 O ATOM 0 H GLU A 3 8.326 -6.367 -8.504 1.00 0.42 H new ATOM 0 HA GLU A 3 7.001 -4.830 -6.410 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.301 -4.094 -8.835 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.142 -5.333 -9.276 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.419 -4.274 -7.883 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.571 -3.085 -7.310 1.00 0.46 H new ATOM 39 N HIS A 4 5.099 -6.280 -5.829 1.00 0.26 N ATOM 40 CA HIS A 4 4.005 -7.134 -5.392 1.00 0.28 C ATOM 41 C HIS A 4 2.778 -6.259 -5.167 1.00 0.27 C ATOM 42 O HIS A 4 2.918 -5.081 -4.841 1.00 0.36 O ATOM 43 CB HIS A 4 4.367 -7.860 -4.085 1.00 0.33 C ATOM 44 CG HIS A 4 5.728 -8.496 -4.074 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.985 -9.750 -4.580 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.912 -8.034 -3.606 1.00 0.46 C ATOM 47 CE1 HIS A 4 7.265 -10.036 -4.424 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.849 -9.009 -3.835 1.00 0.54 N ATOM 0 H HIS A 4 5.264 -5.477 -5.223 1.00 0.26 H new ATOM 0 HA HIS A 4 3.806 -7.888 -6.154 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.307 -7.148 -3.262 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.620 -8.630 -3.895 1.00 0.33 H new ATOM 0 HD2 HIS A 4 7.086 -7.076 -3.139 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.750 -10.952 -4.726 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.837 -8.950 -3.590 1.00 0.54 H new ATOM 57 N ARG A 5 1.584 -6.802 -5.347 1.00 0.30 N ATOM 58 CA ARG A 5 0.376 -6.016 -5.124 1.00 0.33 C ATOM 59 C ARG A 5 -0.204 -6.260 -3.747 1.00 0.23 C ATOM 60 O ARG A 5 0.016 -7.309 -3.140 1.00 0.32 O ATOM 61 CB ARG A 5 -0.693 -6.301 -6.172 1.00 0.49 C ATOM 62 CG ARG A 5 -0.564 -5.441 -7.418 1.00 0.85 C ATOM 63 CD ARG A 5 -1.817 -5.512 -8.272 1.00 0.80 C ATOM 64 NE ARG A 5 -3.022 -5.177 -7.510 1.00 1.37 N ATOM 65 CZ ARG A 5 -4.266 -5.311 -7.980 1.00 1.81 C ATOM 66 NH1 ARG A 5 -4.466 -5.753 -9.215 1.00 2.17 N ATOM 67 NH2 ARG A 5 -5.308 -4.999 -7.216 1.00 2.51 N ATOM 0 H ARG A 5 1.424 -7.765 -5.641 1.00 0.30 H new ATOM 0 HA ARG A 5 0.678 -4.972 -5.205 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.639 -7.351 -6.458 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.676 -6.141 -5.730 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.376 -4.407 -7.130 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.295 -5.770 -8.002 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.720 -4.828 -9.115 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -1.917 -6.516 -8.685 1.00 0.80 H new ATOM 0 HE ARG A 5 -2.905 -4.819 -6.562 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.670 -5.991 -9.807 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -5.416 -5.855 -9.573 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -5.160 -4.656 -6.267 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -6.256 -5.103 -7.579 1.00 2.51 H new ATOM 81 N ALA A 6 -0.951 -5.277 -3.264 1.00 0.18 N ATOM 82 CA ALA A 6 -1.630 -5.384 -1.990 1.00 0.24 C ATOM 83 C ALA A 6 -2.770 -4.385 -1.905 1.00 0.21 C ATOM 84 O ALA A 6 -2.818 -3.411 -2.654 1.00 0.23 O ATOM 85 CB ALA A 6 -0.655 -5.158 -0.853 1.00 0.41 C ATOM 0 H ALA A 6 -1.100 -4.390 -3.745 1.00 0.18 H new ATOM 0 HA ALA A 6 -2.043 -6.389 -1.906 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.180 -5.242 0.099 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.136 -5.906 -0.898 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.218 -4.163 -0.940 1.00 0.41 H new ATOM 91 N VAL A 7 -3.699 -4.656 -1.013 1.00 0.19 N ATOM 92 CA VAL A 7 -4.761 -3.719 -0.697 1.00 0.16 C ATOM 93 C VAL A 7 -4.744 -3.421 0.796 1.00 0.16 C ATOM 94 O VAL A 7 -4.375 -4.285 1.594 1.00 0.20 O ATOM 95 CB VAL A 7 -6.147 -4.262 -1.114 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.239 -4.390 -2.628 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.437 -5.599 -0.443 1.00 0.24 C ATOM 0 H VAL A 7 -3.741 -5.529 -0.487 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.585 -2.803 -1.261 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.902 -3.549 -0.782 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.222 -4.774 -2.902 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.091 -3.412 -3.086 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.470 -5.076 -2.983 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.418 -5.957 -0.754 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.677 -6.324 -0.733 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.424 -5.473 0.640 1.00 0.24 H new ATOM 107 N GLY A 8 -5.102 -2.207 1.177 1.00 0.19 N ATOM 108 CA GLY A 8 -5.090 -1.855 2.581 1.00 0.23 C ATOM 109 C GLY A 8 -5.767 -0.532 2.861 1.00 0.20 C ATOM 110 O GLY A 8 -6.223 0.145 1.938 1.00 0.28 O ATOM 0 H GLY A 8 -5.399 -1.463 0.546 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -5.587 -2.640 3.152 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.059 -1.811 2.931 1.00 0.23 H new ATOM 114 N ARG A 9 -5.826 -0.163 4.131 1.00 0.19 N ATOM 115 CA ARG A 9 -6.472 1.072 4.543 1.00 0.19 C ATOM 116 C ARG A 9 -5.431 2.049 5.070 1.00 0.19 C ATOM 117 O ARG A 9 -4.548 1.671 5.838 1.00 0.24 O ATOM 118 CB ARG A 9 -7.509 0.801 5.631 1.00 0.25 C ATOM 119 CG ARG A 9 -8.528 1.916 5.775 1.00 0.49 C ATOM 120 CD ARG A 9 -9.092 1.980 7.181 1.00 0.63 C ATOM 121 NE ARG A 9 -8.176 2.656 8.102 1.00 1.52 N ATOM 122 CZ ARG A 9 -8.274 2.591 9.428 1.00 2.08 C ATOM 123 NH1 ARG A 9 -9.142 1.759 9.991 1.00 2.10 N ATOM 124 NH2 ARG A 9 -7.468 3.321 10.188 1.00 3.19 N ATOM 0 H ARG A 9 -5.431 -0.706 4.899 1.00 0.19 H new ATOM 0 HA ARG A 9 -6.974 1.502 3.677 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.028 -0.130 5.405 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -6.998 0.659 6.583 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -8.062 2.869 5.526 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.339 1.762 5.064 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.047 2.506 7.166 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.289 0.970 7.540 1.00 0.63 H new ATOM 0 HE ARG A 9 -7.418 3.210 7.704 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -9.735 1.169 9.407 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -9.216 1.710 11.007 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -6.774 3.931 9.756 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -7.542 3.272 11.204 1.00 3.19 H new ATOM 138 N ILE A 10 -5.544 3.296 4.662 1.00 0.17 N ATOM 139 CA ILE A 10 -4.579 4.309 5.046 1.00 0.18 C ATOM 140 C ILE A 10 -4.736 4.677 6.518 1.00 0.19 C ATOM 141 O ILE A 10 -5.853 4.841 7.015 1.00 0.22 O ATOM 142 CB ILE A 10 -4.734 5.582 4.189 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.798 5.226 2.700 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.587 6.545 4.457 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.571 4.508 2.194 1.00 0.23 C ATOM 0 H ILE A 10 -6.297 3.635 4.063 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.587 3.888 4.881 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.669 6.070 4.465 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.673 4.601 2.522 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.937 6.140 2.123 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.711 7.438 3.845 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.585 6.825 5.510 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.642 6.063 4.208 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.689 4.289 1.133 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.694 5.139 2.339 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.442 3.576 2.745 1.00 0.23 H new ATOM 157 N GLN A 11 -3.613 4.772 7.215 1.00 0.21 N ATOM 158 CA GLN A 11 -3.602 5.231 8.595 1.00 0.26 C ATOM 159 C GLN A 11 -3.293 6.717 8.641 1.00 0.26 C ATOM 160 O GLN A 11 -3.947 7.479 9.350 1.00 0.32 O ATOM 161 CB GLN A 11 -2.551 4.481 9.410 1.00 0.34 C ATOM 162 CG GLN A 11 -2.840 3.005 9.583 1.00 0.62 C ATOM 163 CD GLN A 11 -4.079 2.741 10.413 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.724 1.619 10.160 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.447 3.531 11.280 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.693 4.536 6.844 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.586 5.040 9.023 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -1.581 4.596 8.926 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -2.473 4.943 10.394 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.961 2.546 8.602 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -1.983 2.525 10.056 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.920 4.389 11.445 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.279 3.329 11.834 1.00 0.52 H new ATOM 174 N SER A 12 -2.280 7.116 7.880 1.00 0.24 N ATOM 175 CA SER A 12 -1.839 8.501 7.831 1.00 0.26 C ATOM 176 C SER A 12 -1.049 8.754 6.556 1.00 0.24 C ATOM 177 O SER A 12 -0.536 7.812 5.950 1.00 0.31 O ATOM 178 CB SER A 12 -0.958 8.823 9.036 1.00 0.33 C ATOM 179 OG SER A 12 -1.610 8.503 10.253 1.00 0.75 O ATOM 0 H SER A 12 -1.744 6.488 7.281 1.00 0.24 H new ATOM 0 HA SER A 12 -2.721 9.141 7.848 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.024 8.266 8.965 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.700 9.882 9.027 1.00 0.33 H new ATOM 0 HG SER A 12 -1.021 8.718 11.006 1.00 0.75 H new ATOM 185 N ILE A 13 -0.948 10.017 6.160 1.00 0.28 N ATOM 186 CA ILE A 13 -0.203 10.395 4.965 1.00 0.30 C ATOM 187 C ILE A 13 1.010 11.254 5.314 1.00 0.36 C ATOM 188 O ILE A 13 0.971 12.066 6.242 1.00 0.44 O ATOM 189 CB ILE A 13 -1.097 11.162 3.954 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.191 10.247 3.405 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.273 11.745 2.807 1.00 0.49 C ATOM 192 CD1 ILE A 13 -3.075 10.918 2.376 1.00 0.77 C ATOM 0 H ILE A 13 -1.376 10.801 6.652 1.00 0.28 H new ATOM 0 HA ILE A 13 0.137 9.468 4.504 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.562 11.990 4.488 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.728 9.368 2.957 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.809 9.896 4.231 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.931 12.275 2.119 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.468 12.438 3.207 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.233 10.939 2.276 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.829 10.212 2.029 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.566 11.781 2.825 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.468 11.244 1.532 1.00 0.77 H new ATOM 204 N GLY A 14 2.084 11.044 4.567 1.00 0.44 N ATOM 205 CA GLY A 14 3.269 11.868 4.676 1.00 0.60 C ATOM 206 C GLY A 14 3.758 12.276 3.305 1.00 0.77 C ATOM 207 O GLY A 14 3.190 11.854 2.299 1.00 1.06 O ATOM 0 H GLY A 14 2.154 10.300 3.873 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.049 12.756 5.269 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.053 11.321 5.200 1.00 0.60 H new ATOM 211 N GLU A 15 4.804 13.086 3.252 1.00 0.88 N ATOM 212 CA GLU A 15 5.339 13.562 1.981 1.00 1.05 C ATOM 213 C GLU A 15 5.926 12.419 1.164 1.00 0.84 C ATOM 214 O GLU A 15 5.615 12.261 -0.016 1.00 1.00 O ATOM 215 CB GLU A 15 6.419 14.625 2.199 1.00 1.34 C ATOM 216 CG GLU A 15 5.959 15.829 3.000 1.00 1.90 C ATOM 217 CD GLU A 15 6.271 15.698 4.476 1.00 2.12 C ATOM 218 OE1 GLU A 15 5.532 14.982 5.186 1.00 2.50 O ATOM 219 OE2 GLU A 15 7.265 16.302 4.928 1.00 2.51 O ATOM 0 H GLU A 15 5.301 13.429 4.074 1.00 0.88 H new ATOM 0 HA GLU A 15 4.506 14.002 1.432 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.266 14.166 2.709 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.778 14.965 1.228 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.439 16.726 2.609 1.00 1.90 H new ATOM 0 HG3 GLU A 15 4.885 15.959 2.869 1.00 1.90 H new ATOM 226 N ARG A 16 6.773 11.619 1.796 1.00 0.60 N ATOM 227 CA ARG A 16 7.480 10.564 1.085 1.00 0.53 C ATOM 228 C ARG A 16 7.347 9.216 1.790 1.00 0.38 C ATOM 229 O ARG A 16 7.949 8.225 1.378 1.00 0.41 O ATOM 230 CB ARG A 16 8.954 10.950 0.873 1.00 0.67 C ATOM 231 CG ARG A 16 9.639 11.596 2.078 1.00 0.91 C ATOM 232 CD ARG A 16 9.958 10.589 3.173 1.00 1.39 C ATOM 233 NE ARG A 16 10.648 9.410 2.650 1.00 2.20 N ATOM 234 CZ ARG A 16 10.935 8.330 3.375 1.00 2.95 C ATOM 235 NH1 ARG A 16 10.779 8.345 4.696 1.00 3.02 N ATOM 236 NH2 ARG A 16 11.427 7.248 2.784 1.00 3.93 N ATOM 0 H ARG A 16 6.986 11.679 2.792 1.00 0.60 H new ATOM 0 HA ARG A 16 7.015 10.452 0.105 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.511 10.055 0.596 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.015 11.637 0.029 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.560 12.079 1.753 1.00 0.91 H new ATOM 0 HG3 ARG A 16 8.995 12.377 2.483 1.00 0.91 H new ATOM 0 HD2 ARG A 16 10.578 11.064 3.933 1.00 1.39 H new ATOM 0 HD3 ARG A 16 9.034 10.281 3.662 1.00 1.39 H new ATOM 0 HE ARG A 16 10.927 9.415 1.669 1.00 2.20 H new ATOM 0 HH11 ARG A 16 10.438 9.187 5.160 1.00 3.02 H new ATOM 0 HH12 ARG A 16 11.001 7.515 5.245 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.585 7.244 1.776 1.00 3.93 H new ATOM 0 HH22 ARG A 16 11.647 6.420 3.338 1.00 3.93 H new ATOM 250 N SER A 17 6.566 9.186 2.859 1.00 0.33 N ATOM 251 CA SER A 17 6.227 7.941 3.529 1.00 0.37 C ATOM 252 C SER A 17 4.922 8.084 4.287 1.00 0.39 C ATOM 253 O SER A 17 4.630 9.135 4.856 1.00 0.54 O ATOM 254 CB SER A 17 7.340 7.497 4.475 1.00 0.47 C ATOM 255 OG SER A 17 7.826 8.587 5.242 1.00 0.94 O ATOM 0 H SER A 17 6.153 10.016 3.283 1.00 0.33 H new ATOM 0 HA SER A 17 6.109 7.174 2.763 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.967 6.719 5.140 1.00 0.47 H new ATOM 0 HB3 SER A 17 8.157 7.060 3.900 1.00 0.47 H new ATOM 0 HG SER A 17 8.418 8.252 5.947 1.00 0.94 H new ATOM 261 N LEU A 18 4.144 7.023 4.292 1.00 0.35 N ATOM 262 CA LEU A 18 2.846 7.026 4.944 1.00 0.35 C ATOM 263 C LEU A 18 2.501 5.634 5.448 1.00 0.26 C ATOM 264 O LEU A 18 3.008 4.638 4.936 1.00 0.30 O ATOM 265 CB LEU A 18 1.773 7.573 3.993 1.00 0.46 C ATOM 266 CG LEU A 18 1.977 7.270 2.509 1.00 0.45 C ATOM 267 CD1 LEU A 18 1.587 5.837 2.177 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.190 8.263 1.671 1.00 0.78 C ATOM 0 H LEU A 18 4.388 6.138 3.848 1.00 0.35 H new ATOM 0 HA LEU A 18 2.884 7.686 5.811 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.807 7.170 4.297 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.721 8.654 4.119 1.00 0.46 H new ATOM 0 HG LEU A 18 3.036 7.375 2.274 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.744 5.654 1.114 1.00 1.03 H new ATOM 0 HD12 LEU A 18 2.201 5.149 2.758 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.536 5.680 2.421 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.338 8.044 0.613 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.130 8.184 1.913 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.537 9.274 1.884 1.00 0.78 H new ATOM 280 N ILE A 19 1.654 5.571 6.461 1.00 0.20 N ATOM 281 CA ILE A 19 1.349 4.312 7.117 1.00 0.19 C ATOM 282 C ILE A 19 0.059 3.716 6.566 1.00 0.17 C ATOM 283 O ILE A 19 -0.973 4.392 6.504 1.00 0.19 O ATOM 284 CB ILE A 19 1.219 4.498 8.643 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.454 5.214 9.200 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.038 3.150 9.326 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.376 5.494 10.685 1.00 0.56 C ATOM 0 H ILE A 19 1.165 6.378 6.847 1.00 0.20 H new ATOM 0 HA ILE A 19 2.174 3.629 6.916 1.00 0.19 H new ATOM 0 HB ILE A 19 0.341 5.112 8.844 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.337 4.607 9.000 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.588 6.156 8.668 1.00 0.28 H new ATOM 0 HG21 ILE A 19 0.948 3.297 10.402 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.136 2.669 8.948 1.00 0.28 H new ATOM 0 HG23 ILE A 19 1.901 2.518 9.117 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.285 6.002 11.008 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.513 6.128 10.891 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.274 4.554 11.228 1.00 0.56 H new ATOM 299 N ILE A 20 0.123 2.456 6.166 1.00 0.15 N ATOM 300 CA ILE A 20 -1.026 1.770 5.597 1.00 0.15 C ATOM 301 C ILE A 20 -1.254 0.428 6.287 1.00 0.15 C ATOM 302 O ILE A 20 -0.338 -0.392 6.405 1.00 0.16 O ATOM 303 CB ILE A 20 -0.843 1.526 4.080 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.612 2.848 3.345 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.053 0.799 3.503 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.285 2.678 1.875 1.00 0.21 C ATOM 0 H ILE A 20 0.965 1.884 6.226 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.891 2.414 5.753 1.00 0.15 H new ATOM 0 HB ILE A 20 0.036 0.897 3.939 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.504 3.467 3.441 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.203 3.386 3.830 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -1.905 0.637 2.435 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.172 -0.162 4.003 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -2.948 1.402 3.658 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.134 3.657 1.420 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.624 2.086 1.771 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.109 2.169 1.375 1.00 0.21 H new ATOM 318 N ALA A 21 -2.475 0.212 6.742 1.00 0.17 N ATOM 319 CA ALA A 21 -2.864 -1.077 7.283 1.00 0.18 C ATOM 320 C ALA A 21 -3.329 -1.961 6.149 1.00 0.17 C ATOM 321 O ALA A 21 -4.497 -1.938 5.759 1.00 0.20 O ATOM 322 CB ALA A 21 -3.961 -0.936 8.323 1.00 0.22 C ATOM 0 H ALA A 21 -3.215 0.914 6.747 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.002 -1.525 7.778 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.227 -1.921 8.707 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.607 -0.311 9.143 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.837 -0.475 7.867 1.00 0.22 H new ATOM 328 N HIS A 22 -2.398 -2.705 5.592 1.00 0.17 N ATOM 329 CA HIS A 22 -2.686 -3.542 4.446 1.00 0.19 C ATOM 330 C HIS A 22 -3.251 -4.882 4.883 1.00 0.21 C ATOM 331 O HIS A 22 -2.980 -5.349 5.994 1.00 0.21 O ATOM 332 CB HIS A 22 -1.424 -3.759 3.601 1.00 0.22 C ATOM 333 CG HIS A 22 -0.280 -4.364 4.361 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.252 -5.684 4.762 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.882 -3.819 4.792 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.874 -5.922 5.406 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.581 -4.809 5.438 1.00 0.27 N ATOM 0 H HIS A 22 -1.431 -2.748 5.915 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.432 -3.030 3.839 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.670 -4.405 2.758 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.107 -2.802 3.187 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.987 -6.369 4.588 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.200 -2.796 4.654 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.168 -6.869 5.835 1.00 0.27 H new ATOM 346 N GLU A 23 -4.024 -5.492 3.998 1.00 0.26 N ATOM 347 CA GLU A 23 -4.566 -6.824 4.221 1.00 0.31 C ATOM 348 C GLU A 23 -3.451 -7.870 4.257 1.00 0.33 C ATOM 349 O GLU A 23 -2.264 -7.535 4.359 1.00 0.32 O ATOM 350 CB GLU A 23 -5.564 -7.173 3.118 1.00 0.42 C ATOM 351 CG GLU A 23 -6.796 -6.286 3.097 1.00 1.27 C ATOM 352 CD GLU A 23 -7.569 -6.321 4.399 1.00 2.11 C ATOM 353 OE1 GLU A 23 -8.122 -7.388 4.744 1.00 2.23 O ATOM 354 OE2 GLU A 23 -7.631 -5.277 5.078 1.00 3.05 O ATOM 0 H GLU A 23 -4.293 -5.078 3.105 1.00 0.26 H new ATOM 0 HA GLU A 23 -5.074 -6.827 5.185 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.062 -7.103 2.153 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.877 -8.210 3.240 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.495 -5.260 2.886 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -7.450 -6.600 2.283 1.00 1.27 H new ATOM 361 N ALA A 24 -3.841 -9.137 4.165 1.00 0.41 N ATOM 362 CA ALA A 24 -2.899 -10.248 4.267 1.00 0.49 C ATOM 363 C ALA A 24 -1.776 -10.145 3.244 1.00 0.67 C ATOM 364 O ALA A 24 -0.610 -10.275 3.587 1.00 1.50 O ATOM 365 CB ALA A 24 -3.631 -11.575 4.123 1.00 0.56 C ATOM 0 H ALA A 24 -4.809 -9.422 4.019 1.00 0.41 H new ATOM 0 HA ALA A 24 -2.440 -10.197 5.255 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.917 -12.395 4.201 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -4.377 -11.667 4.913 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -4.124 -11.615 3.152 1.00 0.56 H new ATOM 371 N ILE A 25 -2.141 -9.867 2.002 1.00 0.48 N ATOM 372 CA ILE A 25 -1.183 -9.792 0.897 1.00 0.48 C ATOM 373 C ILE A 25 -0.736 -11.188 0.469 1.00 0.58 C ATOM 374 O ILE A 25 0.227 -11.740 1.007 1.00 0.63 O ATOM 375 CB ILE A 25 0.072 -8.949 1.243 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.325 -7.536 1.668 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.026 -8.896 0.054 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.858 -6.612 1.869 1.00 0.58 C ATOM 0 H ILE A 25 -3.106 -9.687 1.726 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.708 -9.298 0.080 1.00 0.48 H new ATOM 0 HB ILE A 25 0.583 -9.428 2.078 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.985 -7.110 0.913 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.895 -7.591 2.595 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.901 -8.300 0.315 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.340 -9.907 -0.206 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.520 -8.443 -0.799 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.503 -5.626 2.170 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.507 -7.016 2.646 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.416 -6.528 0.937 1.00 0.58 H new ATOM 390 N PRO A 26 -1.427 -11.772 -0.520 1.00 0.66 N ATOM 391 CA PRO A 26 -1.113 -13.116 -1.013 1.00 0.77 C ATOM 392 C PRO A 26 0.159 -13.138 -1.857 1.00 0.80 C ATOM 393 O PRO A 26 0.665 -14.200 -2.217 1.00 0.96 O ATOM 394 CB PRO A 26 -2.333 -13.473 -1.859 1.00 0.87 C ATOM 395 CG PRO A 26 -2.868 -12.164 -2.327 1.00 0.97 C ATOM 396 CD PRO A 26 -2.569 -11.172 -1.233 1.00 0.70 C ATOM 0 HA PRO A 26 -0.924 -13.820 -0.202 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -2.059 -14.111 -2.699 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -3.075 -14.017 -1.274 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.398 -11.864 -3.264 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.940 -12.226 -2.514 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.318 -10.192 -1.639 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.425 -11.034 -0.573 1.00 0.70 H new ATOM 404 N SER A 27 0.667 -11.955 -2.172 1.00 0.72 N ATOM 405 CA SER A 27 1.900 -11.821 -2.928 1.00 0.74 C ATOM 406 C SER A 27 3.117 -12.012 -2.023 1.00 0.73 C ATOM 407 O SER A 27 4.220 -12.289 -2.497 1.00 0.80 O ATOM 408 CB SER A 27 1.941 -10.446 -3.597 1.00 0.73 C ATOM 409 OG SER A 27 0.829 -10.279 -4.461 1.00 1.10 O ATOM 0 H SER A 27 0.238 -11.067 -1.912 1.00 0.72 H new ATOM 0 HA SER A 27 1.929 -12.595 -3.695 1.00 0.74 H new ATOM 0 HB2 SER A 27 1.938 -9.665 -2.836 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.867 -10.338 -4.162 1.00 0.73 H new ATOM 0 HG SER A 27 0.684 -9.324 -4.627 1.00 1.10 H new ATOM 415 N ALA A 28 2.909 -11.862 -0.719 1.00 0.69 N ATOM 416 CA ALA A 28 3.992 -12.010 0.245 1.00 0.74 C ATOM 417 C ALA A 28 3.660 -13.062 1.300 1.00 0.79 C ATOM 418 O ALA A 28 4.523 -13.447 2.089 1.00 0.89 O ATOM 419 CB ALA A 28 4.294 -10.672 0.903 1.00 0.72 C ATOM 0 H ALA A 28 2.003 -11.639 -0.307 1.00 0.69 H new ATOM 0 HA ALA A 28 4.878 -12.349 -0.292 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.105 -10.795 1.621 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.590 -9.951 0.141 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.404 -10.311 1.418 1.00 0.72 H new ATOM 425 N GLN A 29 2.404 -13.520 1.303 1.00 0.77 N ATOM 426 CA GLN A 29 1.924 -14.505 2.276 1.00 0.82 C ATOM 427 C GLN A 29 1.948 -13.937 3.692 1.00 0.81 C ATOM 428 O GLN A 29 2.184 -14.659 4.660 1.00 0.96 O ATOM 429 CB GLN A 29 2.733 -15.809 2.210 1.00 0.99 C ATOM 430 CG GLN A 29 2.180 -16.832 1.222 1.00 1.21 C ATOM 431 CD GLN A 29 2.365 -16.440 -0.234 1.00 1.37 C ATOM 432 OE1 GLN A 29 3.477 -15.794 -0.551 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 1.526 -16.750 -1.079 1.00 1.29 N flip ATOM 0 H GLN A 29 1.695 -13.220 0.634 1.00 0.77 H new ATOM 0 HA GLN A 29 0.892 -14.737 2.014 1.00 0.82 H new ATOM 0 HB2 GLN A 29 3.761 -15.573 1.936 1.00 0.99 H new ATOM 0 HB3 GLN A 29 2.762 -16.257 3.203 1.00 0.99 H new ATOM 0 HG2 GLN A 29 2.668 -17.791 1.395 1.00 1.21 H new ATOM 0 HG3 GLN A 29 1.117 -16.975 1.418 1.00 1.21 H new ATOM 0 HE21 GLN A 29 0.681 -17.247 -0.800 1.00 1.29 H new ATOM 0 HE22 GLN A 29 1.676 -16.510 -2.059 1.00 1.29 H new ATOM 442 N TRP A 30 1.686 -12.641 3.805 1.00 0.70 N ATOM 443 CA TRP A 30 1.624 -11.982 5.106 1.00 0.73 C ATOM 444 C TRP A 30 0.233 -12.153 5.719 1.00 0.73 C ATOM 445 O TRP A 30 -0.673 -12.693 5.084 1.00 1.02 O ATOM 446 CB TRP A 30 1.983 -10.492 5.000 1.00 0.70 C ATOM 447 CG TRP A 30 3.420 -10.233 4.648 1.00 0.74 C ATOM 448 CD1 TRP A 30 4.451 -11.128 4.686 1.00 0.95 C ATOM 449 CD2 TRP A 30 3.987 -8.988 4.221 1.00 0.65 C ATOM 450 NE1 TRP A 30 5.619 -10.516 4.300 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.362 -9.206 4.012 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.468 -7.711 3.993 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.220 -8.196 3.585 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.321 -6.710 3.570 1.00 0.72 C ATOM 455 CH2 TRP A 30 5.683 -6.958 3.369 1.00 0.72 C ATOM 0 H TRP A 30 1.513 -12.024 3.012 1.00 0.70 H new ATOM 0 HA TRP A 30 2.360 -12.455 5.756 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.346 -10.028 4.247 1.00 0.70 H new ATOM 0 HB3 TRP A 30 1.759 -10.006 5.950 1.00 0.70 H new ATOM 0 HD1 TRP A 30 4.361 -12.164 4.977 1.00 0.95 H new ATOM 0 HE1 TRP A 30 6.532 -10.968 4.238 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.418 -7.510 4.145 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.272 -8.384 3.430 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 3.930 -5.719 3.391 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.323 -6.155 3.036 1.00 0.72 H new ATOM 466 N GLY A 31 0.069 -11.712 6.955 1.00 0.62 N ATOM 467 CA GLY A 31 -1.197 -11.898 7.646 1.00 0.71 C ATOM 468 C GLY A 31 -1.822 -10.594 8.097 1.00 0.78 C ATOM 469 O GLY A 31 -2.424 -10.533 9.172 1.00 1.67 O ATOM 0 H GLY A 31 0.786 -11.229 7.496 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -1.892 -12.419 6.987 1.00 0.71 H new ATOM 0 HA3 GLY A 31 -1.040 -12.539 8.514 1.00 0.71 H new ATOM 473 N ALA A 32 -1.674 -9.557 7.268 1.00 0.52 N ATOM 474 CA ALA A 32 -2.240 -8.227 7.532 1.00 0.41 C ATOM 475 C ALA A 32 -1.543 -7.536 8.704 1.00 0.42 C ATOM 476 O ALA A 32 -1.397 -8.106 9.785 1.00 0.57 O ATOM 477 CB ALA A 32 -3.746 -8.300 7.769 1.00 0.44 C ATOM 0 H ALA A 32 -1.157 -9.614 6.391 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.065 -7.625 6.640 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.133 -7.299 7.961 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -4.234 -8.714 6.886 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.948 -8.939 8.629 1.00 0.44 H new ATOM 483 N MET A 33 -1.111 -6.301 8.476 1.00 0.33 N ATOM 484 CA MET A 33 -0.428 -5.520 9.504 1.00 0.32 C ATOM 485 C MET A 33 -0.223 -4.084 9.052 1.00 0.27 C ATOM 486 O MET A 33 -0.023 -3.813 7.863 1.00 0.26 O ATOM 487 CB MET A 33 0.922 -6.150 9.885 1.00 0.39 C ATOM 488 CG MET A 33 1.830 -6.446 8.705 1.00 0.49 C ATOM 489 SD MET A 33 3.417 -7.143 9.208 1.00 0.56 S ATOM 490 CE MET A 33 4.131 -7.555 7.617 1.00 0.84 C ATOM 0 H MET A 33 -1.222 -5.816 7.585 1.00 0.33 H new ATOM 0 HA MET A 33 -1.067 -5.521 10.387 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.442 -5.479 10.569 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.737 -7.077 10.427 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.329 -7.141 8.031 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.002 -5.527 8.144 1.00 0.49 H new ATOM 0 HE1 MET A 33 5.117 -7.997 7.764 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.487 -8.268 7.103 1.00 0.84 H new ATOM 0 HE3 MET A 33 4.225 -6.651 7.015 1.00 0.84 H new ATOM 500 N THR A 34 -0.282 -3.175 10.009 1.00 0.28 N ATOM 501 CA THR A 34 -0.075 -1.765 9.761 1.00 0.27 C ATOM 502 C THR A 34 1.409 -1.478 9.545 1.00 0.25 C ATOM 503 O THR A 34 2.212 -1.558 10.476 1.00 0.31 O ATOM 504 CB THR A 34 -0.599 -0.932 10.945 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.933 -1.342 11.276 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.590 0.548 10.612 1.00 0.46 C ATOM 0 H THR A 34 -0.476 -3.399 10.985 1.00 0.28 H new ATOM 0 HA THR A 34 -0.625 -1.488 8.861 1.00 0.27 H new ATOM 0 HB THR A 34 0.058 -1.099 11.798 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.261 -0.810 12.031 1.00 0.75 H new ATOM 0 HG21 THR A 34 -0.965 1.115 11.464 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.428 0.864 10.385 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.227 0.730 9.747 1.00 0.46 H new ATOM 514 N MET A 35 1.770 -1.176 8.311 1.00 0.21 N ATOM 515 CA MET A 35 3.159 -0.900 7.970 1.00 0.24 C ATOM 516 C MET A 35 3.303 0.427 7.250 1.00 0.21 C ATOM 517 O MET A 35 2.348 0.938 6.667 1.00 0.29 O ATOM 518 CB MET A 35 3.737 -2.018 7.102 1.00 0.31 C ATOM 519 CG MET A 35 4.464 -3.090 7.894 1.00 1.05 C ATOM 520 SD MET A 35 5.978 -2.490 8.661 1.00 1.60 S ATOM 521 CE MET A 35 6.934 -2.023 7.217 1.00 1.45 C ATOM 0 H MET A 35 1.122 -1.115 7.526 1.00 0.21 H new ATOM 0 HA MET A 35 3.715 -0.847 8.906 1.00 0.24 H new ATOM 0 HB2 MET A 35 2.929 -2.482 6.536 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.426 -1.584 6.377 1.00 0.31 H new ATOM 0 HG2 MET A 35 3.800 -3.477 8.667 1.00 1.05 H new ATOM 0 HG3 MET A 35 4.703 -3.923 7.233 1.00 1.05 H new ATOM 0 HE1 MET A 35 7.995 -2.025 7.467 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.749 -2.735 6.412 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.640 -1.025 6.893 1.00 1.45 H new ATOM 531 N GLU A 36 4.506 0.969 7.299 1.00 0.24 N ATOM 532 CA GLU A 36 4.816 2.224 6.631 1.00 0.26 C ATOM 533 C GLU A 36 5.316 1.949 5.218 1.00 0.25 C ATOM 534 O GLU A 36 6.104 1.028 4.995 1.00 0.34 O ATOM 535 CB GLU A 36 5.862 3.018 7.429 1.00 0.35 C ATOM 536 CG GLU A 36 6.193 4.373 6.822 1.00 0.46 C ATOM 537 CD GLU A 36 7.219 5.145 7.630 1.00 0.63 C ATOM 538 OE1 GLU A 36 6.822 5.881 8.562 1.00 0.89 O ATOM 539 OE2 GLU A 36 8.428 5.035 7.333 1.00 1.00 O ATOM 0 H GLU A 36 5.293 0.556 7.799 1.00 0.24 H new ATOM 0 HA GLU A 36 3.908 2.824 6.573 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.497 3.164 8.445 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.776 2.429 7.501 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.568 4.230 5.809 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.280 4.963 6.744 1.00 0.46 H new ATOM 546 N PHE A 37 4.839 2.734 4.267 1.00 0.21 N ATOM 547 CA PHE A 37 5.235 2.592 2.878 1.00 0.20 C ATOM 548 C PHE A 37 5.983 3.831 2.427 1.00 0.23 C ATOM 549 O PHE A 37 5.607 4.956 2.766 1.00 0.37 O ATOM 550 CB PHE A 37 4.014 2.357 1.982 1.00 0.24 C ATOM 551 CG PHE A 37 3.408 0.989 2.130 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.569 0.704 3.196 1.00 0.26 C ATOM 553 CD2 PHE A 37 3.673 -0.009 1.206 1.00 0.28 C ATOM 554 CE1 PHE A 37 2.006 -0.551 3.337 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.113 -1.266 1.342 1.00 0.31 C ATOM 556 CZ PHE A 37 2.297 -1.545 2.400 1.00 0.25 C ATOM 0 H PHE A 37 4.169 3.484 4.436 1.00 0.21 H new ATOM 0 HA PHE A 37 5.890 1.725 2.793 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.257 3.107 2.212 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.304 2.505 0.942 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.353 1.471 3.925 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.325 0.197 0.370 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.346 -0.761 4.166 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.322 -2.030 0.608 1.00 0.31 H new ATOM 0 HZ PHE A 37 1.877 -2.533 2.512 1.00 0.25 H new ATOM 566 N ALA A 38 7.041 3.619 1.668 1.00 0.19 N ATOM 567 CA ALA A 38 7.866 4.708 1.188 1.00 0.21 C ATOM 568 C ALA A 38 7.456 5.095 -0.222 1.00 0.24 C ATOM 569 O ALA A 38 7.282 4.238 -1.085 1.00 0.34 O ATOM 570 CB ALA A 38 9.338 4.324 1.230 1.00 0.28 C ATOM 0 H ALA A 38 7.350 2.694 1.369 1.00 0.19 H new ATOM 0 HA ALA A 38 7.720 5.568 1.841 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.941 5.155 0.865 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.624 4.090 2.256 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.504 3.451 0.599 1.00 0.28 H new ATOM 576 N ALA A 39 7.288 6.381 -0.446 1.00 0.26 N ATOM 577 CA ALA A 39 6.898 6.884 -1.746 1.00 0.35 C ATOM 578 C ALA A 39 8.081 7.547 -2.433 1.00 0.42 C ATOM 579 O ALA A 39 9.029 7.976 -1.771 1.00 0.56 O ATOM 580 CB ALA A 39 5.752 7.876 -1.598 1.00 0.60 C ATOM 0 H ALA A 39 7.417 7.103 0.263 1.00 0.26 H new ATOM 0 HA ALA A 39 6.564 6.048 -2.360 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.465 8.250 -2.581 1.00 0.60 H new ATOM 0 HB2 ALA A 39 4.899 7.380 -1.135 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.071 8.709 -0.972 1.00 0.60 H new ATOM 586 N PRO A 40 8.056 7.616 -3.769 1.00 0.60 N ATOM 587 CA PRO A 40 9.057 8.354 -4.537 1.00 0.90 C ATOM 588 C PRO A 40 8.921 9.860 -4.312 1.00 0.96 C ATOM 589 O PRO A 40 7.860 10.335 -3.902 1.00 0.80 O ATOM 590 CB PRO A 40 8.734 8.000 -6.000 1.00 1.10 C ATOM 591 CG PRO A 40 7.805 6.833 -5.935 1.00 1.00 C ATOM 592 CD PRO A 40 7.065 6.971 -4.640 1.00 0.71 C ATOM 0 HA PRO A 40 10.076 8.095 -4.249 1.00 0.90 H new ATOM 0 HB2 PRO A 40 8.270 8.842 -6.514 1.00 1.10 H new ATOM 0 HB3 PRO A 40 9.640 7.750 -6.552 1.00 1.10 H new ATOM 0 HG2 PRO A 40 7.117 6.834 -6.780 1.00 1.00 H new ATOM 0 HG3 PRO A 40 8.355 5.893 -5.973 1.00 1.00 H new ATOM 0 HD2 PRO A 40 6.166 7.578 -4.750 1.00 0.71 H new ATOM 0 HD3 PRO A 40 6.750 6.004 -4.248 1.00 0.71 H new ATOM 600 N PRO A 41 9.986 10.633 -4.590 1.00 1.32 N ATOM 601 CA PRO A 41 9.987 12.095 -4.407 1.00 1.56 C ATOM 602 C PRO A 41 8.885 12.795 -5.200 1.00 1.53 C ATOM 603 O PRO A 41 8.574 13.961 -4.951 1.00 1.74 O ATOM 604 CB PRO A 41 11.362 12.524 -4.921 1.00 1.94 C ATOM 605 CG PRO A 41 12.206 11.300 -4.837 1.00 2.05 C ATOM 606 CD PRO A 41 11.284 10.144 -5.086 1.00 1.62 C ATOM 0 HA PRO A 41 9.799 12.364 -3.368 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.303 12.893 -5.945 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.775 13.330 -4.315 1.00 1.94 H new ATOM 0 HG2 PRO A 41 13.007 11.327 -5.576 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.679 11.218 -3.858 1.00 2.05 H new ATOM 0 HD2 PRO A 41 11.239 9.886 -6.144 1.00 1.62 H new ATOM 0 HD3 PRO A 41 11.607 9.250 -4.553 1.00 1.62 H new ATOM 614 N ALA A 42 8.308 12.078 -6.161 1.00 1.33 N ATOM 615 CA ALA A 42 7.205 12.598 -6.957 1.00 1.29 C ATOM 616 C ALA A 42 6.010 12.936 -6.073 1.00 1.14 C ATOM 617 O ALA A 42 5.305 13.916 -6.317 1.00 1.25 O ATOM 618 CB ALA A 42 6.808 11.591 -8.025 1.00 1.28 C ATOM 0 H ALA A 42 8.590 11.129 -6.407 1.00 1.33 H new ATOM 0 HA ALA A 42 7.536 13.515 -7.445 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.982 11.991 -8.614 1.00 1.28 H new ATOM 0 HB2 ALA A 42 7.659 11.398 -8.678 1.00 1.28 H new ATOM 0 HB3 ALA A 42 6.497 10.660 -7.550 1.00 1.28 H new ATOM 624 N GLY A 43 5.790 12.126 -5.042 1.00 0.93 N ATOM 625 CA GLY A 43 4.716 12.386 -4.107 1.00 0.86 C ATOM 626 C GLY A 43 3.457 11.607 -4.426 1.00 0.66 C ATOM 627 O GLY A 43 3.320 11.038 -5.512 1.00 0.67 O ATOM 0 H GLY A 43 6.340 11.291 -4.839 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.048 12.134 -3.100 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.488 13.452 -4.110 1.00 0.86 H new ATOM 631 N LEU A 44 2.537 11.584 -3.477 1.00 0.62 N ATOM 632 CA LEU A 44 1.294 10.838 -3.625 1.00 0.50 C ATOM 633 C LEU A 44 0.172 11.739 -4.121 1.00 0.54 C ATOM 634 O LEU A 44 0.168 12.942 -3.854 1.00 0.61 O ATOM 635 CB LEU A 44 0.868 10.203 -2.292 1.00 0.59 C ATOM 636 CG LEU A 44 1.837 9.182 -1.683 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.308 8.184 -2.729 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.020 9.876 -1.021 1.00 0.87 C ATOM 0 H LEU A 44 2.627 12.077 -2.588 1.00 0.62 H new ATOM 0 HA LEU A 44 1.478 10.052 -4.357 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.713 11.002 -1.567 1.00 0.59 H new ATOM 0 HB3 LEU A 44 -0.095 9.715 -2.439 1.00 0.59 H new ATOM 0 HG LEU A 44 1.298 8.631 -0.912 1.00 0.63 H new ATOM 0 HD11 LEU A 44 2.994 7.472 -2.270 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.449 7.650 -3.135 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.819 8.714 -3.533 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.690 9.128 -0.598 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.557 10.467 -1.763 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.660 10.531 -0.228 1.00 0.87 H new ATOM 650 N PRO A 45 -0.785 11.168 -4.868 1.00 0.54 N ATOM 651 CA PRO A 45 -1.999 11.878 -5.262 1.00 0.61 C ATOM 652 C PRO A 45 -3.011 11.937 -4.127 1.00 0.56 C ATOM 653 O PRO A 45 -2.677 11.699 -2.966 1.00 0.51 O ATOM 654 CB PRO A 45 -2.556 11.028 -6.402 1.00 0.69 C ATOM 655 CG PRO A 45 -2.054 9.648 -6.142 1.00 0.64 C ATOM 656 CD PRO A 45 -0.751 9.790 -5.396 1.00 0.54 C ATOM 0 HA PRO A 45 -1.795 12.912 -5.539 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.646 11.054 -6.417 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -2.215 11.395 -7.370 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.775 9.079 -5.555 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.907 9.108 -7.077 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.670 9.058 -4.593 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.104 9.637 -6.055 1.00 0.54 H new ATOM 664 N GLN A 46 -4.244 12.259 -4.462 1.00 0.62 N ATOM 665 CA GLN A 46 -5.322 12.202 -3.493 1.00 0.61 C ATOM 666 C GLN A 46 -6.165 10.967 -3.743 1.00 0.57 C ATOM 667 O GLN A 46 -5.926 10.220 -4.696 1.00 0.64 O ATOM 668 CB GLN A 46 -6.194 13.450 -3.567 1.00 0.79 C ATOM 669 CG GLN A 46 -5.445 14.730 -3.258 1.00 1.44 C ATOM 670 CD GLN A 46 -5.602 15.754 -4.354 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.814 15.280 -5.571 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.556 16.960 -4.109 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.525 12.562 -5.395 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.886 12.153 -2.495 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.626 13.523 -4.565 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -7.024 13.346 -2.868 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -5.809 15.146 -2.318 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -4.387 14.507 -3.119 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.390 17.281 -3.155 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -5.684 17.638 -4.860 1.00 1.82 H new ATOM 681 N GLY A 47 -7.156 10.760 -2.900 1.00 0.57 N ATOM 682 CA GLY A 47 -7.982 9.582 -3.014 1.00 0.60 C ATOM 683 C GLY A 47 -7.439 8.439 -2.178 1.00 0.55 C ATOM 684 O GLY A 47 -7.895 7.301 -2.286 1.00 0.63 O ATOM 0 H GLY A 47 -7.405 11.388 -2.136 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.998 9.816 -2.696 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.038 9.275 -4.059 1.00 0.60 H new ATOM 688 N LEU A 48 -6.460 8.759 -1.339 1.00 0.47 N ATOM 689 CA LEU A 48 -5.775 7.776 -0.526 1.00 0.49 C ATOM 690 C LEU A 48 -5.419 8.340 0.851 1.00 0.38 C ATOM 691 O LEU A 48 -4.310 8.150 1.343 1.00 0.47 O ATOM 692 CB LEU A 48 -4.517 7.337 -1.277 1.00 0.64 C ATOM 693 CG LEU A 48 -3.721 8.461 -1.961 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.811 9.186 -0.985 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.916 7.907 -3.117 1.00 1.06 C ATOM 0 H LEU A 48 -6.122 9.712 -1.207 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.429 6.921 -0.355 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.858 6.825 -0.576 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.804 6.608 -2.035 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.440 9.187 -2.340 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.267 9.972 -1.509 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.410 9.628 -0.189 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.102 8.479 -0.555 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -2.358 8.714 -3.592 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -2.221 7.153 -2.748 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -3.589 7.454 -3.845 1.00 1.06 H new ATOM 707 N LYS A 49 -6.380 8.977 1.506 1.00 0.32 N ATOM 708 CA LYS A 49 -6.088 9.683 2.747 1.00 0.34 C ATOM 709 C LYS A 49 -6.363 8.785 3.939 1.00 0.29 C ATOM 710 O LYS A 49 -6.968 7.724 3.791 1.00 0.27 O ATOM 711 CB LYS A 49 -6.927 10.962 2.863 1.00 0.48 C ATOM 712 CG LYS A 49 -8.343 10.724 3.370 1.00 1.15 C ATOM 713 CD LYS A 49 -9.117 12.023 3.509 1.00 1.58 C ATOM 714 CE LYS A 49 -9.622 12.528 2.169 1.00 2.11 C ATOM 715 NZ LYS A 49 -10.699 11.659 1.620 1.00 3.00 N ATOM 0 H LYS A 49 -7.354 9.020 1.206 1.00 0.32 H new ATOM 0 HA LYS A 49 -5.033 9.958 2.736 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.423 11.657 3.535 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.977 11.443 1.886 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.868 10.059 2.684 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.304 10.219 4.335 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.961 11.872 4.182 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.478 12.779 3.964 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -9.998 13.545 2.282 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.794 12.571 1.461 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -11.222 12.177 0.885 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -10.277 10.803 1.207 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -11.351 11.389 2.384 1.00 3.00 H new ATOM 729 N ALA A 50 -5.890 9.203 5.112 1.00 0.31 N ATOM 730 CA ALA A 50 -6.129 8.469 6.348 1.00 0.30 C ATOM 731 C ALA A 50 -7.605 8.114 6.503 1.00 0.29 C ATOM 732 O ALA A 50 -8.438 8.980 6.783 1.00 0.35 O ATOM 733 CB ALA A 50 -5.656 9.284 7.538 1.00 0.37 C ATOM 0 H ALA A 50 -5.336 10.051 5.230 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.563 7.539 6.305 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.839 8.727 8.457 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.589 9.484 7.441 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.200 10.228 7.572 1.00 0.37 H new ATOM 739 N GLY A 51 -7.918 6.843 6.307 1.00 0.27 N ATOM 740 CA GLY A 51 -9.292 6.395 6.379 1.00 0.30 C ATOM 741 C GLY A 51 -9.748 5.715 5.103 1.00 0.29 C ATOM 742 O GLY A 51 -10.702 4.937 5.119 1.00 0.38 O ATOM 0 H GLY A 51 -7.240 6.110 6.098 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.402 5.704 7.215 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.939 7.248 6.583 1.00 0.30 H new ATOM 746 N ASP A 52 -9.066 6.005 3.999 1.00 0.24 N ATOM 747 CA ASP A 52 -9.408 5.412 2.712 1.00 0.25 C ATOM 748 C ASP A 52 -8.851 4.010 2.608 1.00 0.24 C ATOM 749 O ASP A 52 -7.852 3.676 3.248 1.00 0.28 O ATOM 750 CB ASP A 52 -8.854 6.233 1.542 1.00 0.28 C ATOM 751 CG ASP A 52 -9.730 7.408 1.151 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.861 7.182 0.669 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.300 8.568 1.344 1.00 0.48 O ATOM 0 H ASP A 52 -8.274 6.647 3.971 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.496 5.395 2.655 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.863 6.602 1.806 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.731 5.580 0.678 1.00 0.28 H new ATOM 758 N ARG A 53 -9.494 3.193 1.799 1.00 0.27 N ATOM 759 CA ARG A 53 -8.972 1.878 1.490 1.00 0.31 C ATOM 760 C ARG A 53 -8.558 1.862 0.028 1.00 0.31 C ATOM 761 O ARG A 53 -9.374 2.099 -0.855 1.00 0.50 O ATOM 762 CB ARG A 53 -10.013 0.800 1.782 1.00 0.45 C ATOM 763 CG ARG A 53 -9.401 -0.517 2.229 1.00 0.75 C ATOM 764 CD ARG A 53 -10.457 -1.477 2.740 1.00 1.03 C ATOM 765 NE ARG A 53 -9.883 -2.535 3.570 1.00 1.87 N ATOM 766 CZ ARG A 53 -10.321 -2.832 4.794 1.00 2.33 C ATOM 767 NH1 ARG A 53 -11.320 -2.142 5.331 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.753 -3.801 5.494 1.00 3.26 N ATOM 0 H ARG A 53 -10.379 3.417 1.344 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.107 1.663 2.117 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.691 1.159 2.556 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.612 0.630 0.887 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -8.867 -0.973 1.395 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -8.668 -0.331 3.013 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.198 -0.925 3.318 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -10.980 -1.924 1.894 1.00 1.03 H new ATOM 0 HE ARG A 53 -9.105 -3.076 3.192 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -11.755 -1.382 4.807 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -11.653 -2.372 6.267 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -8.974 -4.327 5.098 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -10.094 -4.022 6.430 1.00 3.26 H new ATOM 782 N VAL A 54 -7.287 1.617 -0.219 1.00 0.19 N ATOM 783 CA VAL A 54 -6.737 1.723 -1.563 1.00 0.19 C ATOM 784 C VAL A 54 -6.141 0.402 -2.033 1.00 0.15 C ATOM 785 O VAL A 54 -5.765 -0.453 -1.223 1.00 0.19 O ATOM 786 CB VAL A 54 -5.668 2.837 -1.634 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.332 4.205 -1.630 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.700 2.716 -0.468 1.00 0.25 C ATOM 0 H VAL A 54 -6.611 1.342 0.493 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.562 1.979 -2.228 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.108 2.724 -2.562 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.568 4.981 -1.680 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.993 4.291 -2.492 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.911 4.326 -0.715 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.953 3.507 -0.532 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.247 2.808 0.470 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.205 1.746 -0.505 1.00 0.25 H new ATOM 798 N ALA A 55 -6.093 0.233 -3.347 1.00 0.14 N ATOM 799 CA ALA A 55 -5.475 -0.928 -3.964 1.00 0.13 C ATOM 800 C ALA A 55 -4.187 -0.491 -4.638 1.00 0.13 C ATOM 801 O ALA A 55 -4.184 0.481 -5.390 1.00 0.16 O ATOM 802 CB ALA A 55 -6.423 -1.570 -4.969 1.00 0.15 C ATOM 0 H ALA A 55 -6.482 0.899 -4.014 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.252 -1.675 -3.202 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.942 -2.438 -5.420 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.334 -1.884 -4.460 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.672 -0.848 -5.747 1.00 0.15 H new ATOM 808 N PHE A 56 -3.093 -1.188 -4.378 1.00 0.16 N ATOM 809 CA PHE A 56 -1.798 -0.686 -4.792 1.00 0.16 C ATOM 810 C PHE A 56 -0.819 -1.795 -5.129 1.00 0.15 C ATOM 811 O PHE A 56 -1.081 -2.978 -4.895 1.00 0.17 O ATOM 812 CB PHE A 56 -1.215 0.211 -3.691 1.00 0.19 C ATOM 813 CG PHE A 56 -1.071 -0.448 -2.344 1.00 0.21 C ATOM 814 CD1 PHE A 56 0.080 -1.147 -2.018 1.00 0.27 C ATOM 815 CD2 PHE A 56 -2.082 -0.352 -1.400 1.00 0.26 C ATOM 816 CE1 PHE A 56 0.219 -1.741 -0.779 1.00 0.33 C ATOM 817 CE2 PHE A 56 -1.947 -0.945 -0.157 1.00 0.34 C ATOM 818 CZ PHE A 56 -0.795 -1.640 0.153 1.00 0.36 C ATOM 0 H PHE A 56 -3.076 -2.085 -3.892 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.952 -0.110 -5.704 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.235 0.565 -4.012 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.852 1.089 -3.583 1.00 0.19 H new ATOM 0 HD1 PHE A 56 0.878 -1.228 -2.741 1.00 0.27 H new ATOM 0 HD2 PHE A 56 -2.985 0.191 -1.637 1.00 0.26 H new ATOM 0 HE1 PHE A 56 1.121 -2.285 -0.539 1.00 0.33 H new ATOM 0 HE2 PHE A 56 -2.742 -0.864 0.570 1.00 0.34 H new ATOM 0 HZ PHE A 56 -0.687 -2.104 1.122 1.00 0.36 H new ATOM 828 N SER A 57 0.302 -1.391 -5.702 1.00 0.23 N ATOM 829 CA SER A 57 1.423 -2.276 -5.921 1.00 0.27 C ATOM 830 C SER A 57 2.686 -1.626 -5.366 1.00 0.30 C ATOM 831 O SER A 57 2.904 -0.419 -5.525 1.00 0.51 O ATOM 832 CB SER A 57 1.579 -2.592 -7.410 1.00 0.37 C ATOM 833 OG SER A 57 1.804 -1.420 -8.172 1.00 1.08 O ATOM 0 H SER A 57 0.456 -0.437 -6.028 1.00 0.23 H new ATOM 0 HA SER A 57 1.248 -3.219 -5.403 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.410 -3.283 -7.551 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.682 -3.095 -7.772 1.00 0.37 H new ATOM 0 HG SER A 57 2.501 -1.592 -8.839 1.00 1.08 H new ATOM 839 N PHE A 58 3.497 -2.415 -4.695 1.00 0.21 N ATOM 840 CA PHE A 58 4.690 -1.903 -4.049 1.00 0.23 C ATOM 841 C PHE A 58 5.871 -2.814 -4.330 1.00 0.20 C ATOM 842 O PHE A 58 5.699 -4.006 -4.581 1.00 0.23 O ATOM 843 CB PHE A 58 4.468 -1.781 -2.535 1.00 0.29 C ATOM 844 CG PHE A 58 4.234 -3.103 -1.850 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.005 -3.737 -1.938 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.248 -3.718 -1.132 1.00 0.36 C ATOM 847 CE1 PHE A 58 2.790 -4.953 -1.323 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.037 -4.933 -0.513 1.00 0.41 C ATOM 849 CZ PHE A 58 3.808 -5.554 -0.611 1.00 0.40 C ATOM 0 H PHE A 58 3.352 -3.418 -4.581 1.00 0.21 H new ATOM 0 HA PHE A 58 4.904 -0.913 -4.452 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.336 -1.298 -2.087 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.612 -1.131 -2.353 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.205 -3.273 -2.495 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.214 -3.241 -1.056 1.00 0.36 H new ATOM 0 HE1 PHE A 58 1.826 -5.434 -1.399 1.00 0.37 H new ATOM 0 HE2 PHE A 58 5.834 -5.398 0.048 1.00 0.41 H new ATOM 0 HZ PHE A 58 3.644 -6.508 -0.132 1.00 0.40 H new ATOM 859 N ARG A 59 7.064 -2.262 -4.283 1.00 0.23 N ATOM 860 CA ARG A 59 8.261 -3.047 -4.495 1.00 0.29 C ATOM 861 C ARG A 59 8.954 -3.314 -3.171 1.00 0.38 C ATOM 862 O ARG A 59 9.250 -2.387 -2.418 1.00 0.53 O ATOM 863 CB ARG A 59 9.212 -2.347 -5.468 1.00 0.42 C ATOM 864 CG ARG A 59 8.716 -2.363 -6.903 1.00 0.59 C ATOM 865 CD ARG A 59 9.717 -1.736 -7.860 1.00 0.63 C ATOM 866 NE ARG A 59 9.897 -0.309 -7.612 1.00 1.59 N ATOM 867 CZ ARG A 59 9.567 0.642 -8.487 1.00 2.06 C ATOM 868 NH1 ARG A 59 9.045 0.318 -9.666 1.00 1.94 N ATOM 869 NH2 ARG A 59 9.753 1.919 -8.186 1.00 3.07 N ATOM 0 H ARG A 59 7.231 -1.273 -4.100 1.00 0.23 H new ATOM 0 HA ARG A 59 7.971 -4.000 -4.938 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.352 -1.314 -5.150 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.188 -2.829 -5.422 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.519 -3.391 -7.207 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.770 -1.826 -6.965 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.677 -2.244 -7.763 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.379 -1.885 -8.886 1.00 0.63 H new ATOM 0 HE ARG A 59 10.298 -0.023 -6.719 1.00 1.59 H new ATOM 0 HH11 ARG A 59 8.895 -0.662 -9.905 1.00 1.94 H new ATOM 0 HH12 ARG A 59 8.795 1.050 -10.331 1.00 1.94 H new ATOM 0 HH21 ARG A 59 10.150 2.177 -7.283 1.00 3.07 H new ATOM 0 HH22 ARG A 59 9.499 2.643 -8.858 1.00 3.07 H new ATOM 883 N LEU A 60 9.180 -4.585 -2.883 1.00 0.37 N ATOM 884 CA LEU A 60 9.895 -4.971 -1.680 1.00 0.46 C ATOM 885 C LEU A 60 11.376 -5.038 -1.960 1.00 0.59 C ATOM 886 O LEU A 60 11.842 -5.909 -2.696 1.00 0.71 O ATOM 887 CB LEU A 60 9.422 -6.323 -1.151 1.00 0.53 C ATOM 888 CG LEU A 60 8.225 -6.282 -0.203 1.00 0.57 C ATOM 889 CD1 LEU A 60 7.824 -7.691 0.192 1.00 1.04 C ATOM 890 CD2 LEU A 60 8.560 -5.467 1.038 1.00 0.83 C ATOM 0 H LEU A 60 8.879 -5.366 -3.466 1.00 0.37 H new ATOM 0 HA LEU A 60 9.691 -4.216 -0.921 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.167 -6.956 -2.001 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.254 -6.802 -0.635 1.00 0.53 H new ATOM 0 HG LEU A 60 7.389 -5.807 -0.717 1.00 0.57 H new ATOM 0 HD11 LEU A 60 6.970 -7.650 0.868 1.00 1.04 H new ATOM 0 HD12 LEU A 60 7.554 -8.256 -0.700 1.00 1.04 H new ATOM 0 HD13 LEU A 60 8.660 -8.180 0.692 1.00 1.04 H new ATOM 0 HD21 LEU A 60 7.697 -5.447 1.704 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.406 -5.921 1.554 1.00 0.83 H new ATOM 0 HD23 LEU A 60 8.817 -4.449 0.746 1.00 0.83 H new ATOM 902 N ASP A 61 12.105 -4.109 -1.382 1.00 0.69 N ATOM 903 CA ASP A 61 13.541 -4.064 -1.552 1.00 0.92 C ATOM 904 C ASP A 61 14.179 -5.099 -0.638 1.00 1.02 C ATOM 905 O ASP A 61 13.554 -5.539 0.331 1.00 0.96 O ATOM 906 CB ASP A 61 14.087 -2.655 -1.286 1.00 1.08 C ATOM 907 CG ASP A 61 13.548 -1.632 -2.273 1.00 1.45 C ATOM 908 OD1 ASP A 61 13.830 -1.756 -3.483 1.00 1.87 O ATOM 909 OD2 ASP A 61 12.850 -0.690 -1.834 1.00 1.77 O ATOM 0 H ASP A 61 11.725 -3.372 -0.788 1.00 0.69 H new ATOM 0 HA ASP A 61 13.793 -4.304 -2.585 1.00 0.92 H new ATOM 0 HB2 ASP A 61 13.825 -2.352 -0.272 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.175 -2.673 -1.342 1.00 1.08 H new ATOM 914 N PRO A 62 15.432 -5.482 -0.909 1.00 1.24 N ATOM 915 CA PRO A 62 16.060 -6.664 -0.306 1.00 1.37 C ATOM 916 C PRO A 62 16.303 -6.549 1.198 1.00 1.40 C ATOM 917 O PRO A 62 16.847 -7.463 1.816 1.00 1.57 O ATOM 918 CB PRO A 62 17.397 -6.791 -1.046 1.00 1.62 C ATOM 919 CG PRO A 62 17.292 -5.878 -2.222 1.00 1.62 C ATOM 920 CD PRO A 62 16.345 -4.791 -1.821 1.00 1.42 C ATOM 0 HA PRO A 62 15.405 -7.530 -0.405 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.230 -6.507 -0.403 1.00 1.62 H new ATOM 0 HB3 PRO A 62 17.574 -7.819 -1.362 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.267 -5.468 -2.485 1.00 1.62 H new ATOM 0 HG3 PRO A 62 16.924 -6.412 -3.098 1.00 1.62 H new ATOM 0 HD2 PRO A 62 16.860 -3.965 -1.330 1.00 1.42 H new ATOM 0 HD3 PRO A 62 15.820 -4.373 -2.680 1.00 1.42 H new ATOM 928 N HIS A 63 15.906 -5.434 1.785 1.00 1.30 N ATOM 929 CA HIS A 63 16.060 -5.240 3.220 1.00 1.38 C ATOM 930 C HIS A 63 14.729 -5.400 3.927 1.00 1.28 C ATOM 931 O HIS A 63 14.663 -5.434 5.155 1.00 1.42 O ATOM 932 CB HIS A 63 16.641 -3.865 3.523 1.00 1.49 C ATOM 933 CG HIS A 63 18.136 -3.843 3.549 1.00 1.71 C ATOM 934 ND1 HIS A 63 18.859 -3.482 4.662 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.044 -4.143 2.592 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.148 -3.559 4.391 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.286 -3.959 3.142 1.00 2.36 N ATOM 0 H HIS A 63 15.476 -4.650 1.294 1.00 1.30 H new ATOM 0 HA HIS A 63 16.750 -6.000 3.586 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.288 -3.157 2.774 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.263 -3.524 4.487 1.00 1.49 H new ATOM 0 HD2 HIS A 63 18.830 -4.467 1.584 1.00 1.99 H new ATOM 0 HE1 HIS A 63 20.953 -3.333 5.075 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.174 -4.108 2.662 1.00 2.36 H new ATOM 946 N GLY A 64 13.674 -5.508 3.144 1.00 1.08 N ATOM 947 CA GLY A 64 12.344 -5.581 3.707 1.00 1.04 C ATOM 948 C GLY A 64 11.687 -4.221 3.735 1.00 0.92 C ATOM 949 O GLY A 64 10.930 -3.898 4.652 1.00 1.01 O ATOM 0 H GLY A 64 13.712 -5.547 2.125 1.00 1.08 H new ATOM 0 HA2 GLY A 64 11.735 -6.270 3.121 1.00 1.04 H new ATOM 0 HA3 GLY A 64 12.396 -5.983 4.719 1.00 1.04 H new ATOM 953 N MET A 65 12.002 -3.418 2.731 1.00 0.80 N ATOM 954 CA MET A 65 11.434 -2.088 2.600 1.00 0.75 C ATOM 955 C MET A 65 10.267 -2.137 1.638 1.00 0.57 C ATOM 956 O MET A 65 10.290 -2.894 0.668 1.00 0.53 O ATOM 957 CB MET A 65 12.483 -1.092 2.105 1.00 0.88 C ATOM 958 CG MET A 65 13.581 -0.816 3.115 1.00 1.22 C ATOM 959 SD MET A 65 12.985 0.080 4.560 1.00 1.93 S ATOM 960 CE MET A 65 14.491 0.202 5.527 1.00 2.74 C ATOM 0 H MET A 65 12.655 -3.669 1.989 1.00 0.80 H new ATOM 0 HA MET A 65 11.089 -1.754 3.579 1.00 0.75 H new ATOM 0 HB2 MET A 65 12.932 -1.475 1.188 1.00 0.88 H new ATOM 0 HB3 MET A 65 11.990 -0.154 1.851 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.022 -1.761 3.434 1.00 1.22 H new ATOM 0 HG3 MET A 65 14.373 -0.240 2.636 1.00 1.22 H new ATOM 0 HE1 MET A 65 14.285 0.734 6.456 1.00 2.74 H new ATOM 0 HE2 MET A 65 14.859 -0.798 5.755 1.00 2.74 H new ATOM 0 HE3 MET A 65 15.246 0.745 4.958 1.00 2.74 H new ATOM 970 N ALA A 66 9.263 -1.324 1.895 1.00 0.52 N ATOM 971 CA ALA A 66 8.044 -1.363 1.118 1.00 0.43 C ATOM 972 C ALA A 66 7.877 -0.053 0.392 1.00 0.36 C ATOM 973 O ALA A 66 7.417 0.940 0.960 1.00 0.42 O ATOM 974 CB ALA A 66 6.841 -1.646 2.009 1.00 0.54 C ATOM 0 H ALA A 66 9.269 -0.626 2.639 1.00 0.52 H new ATOM 0 HA ALA A 66 8.109 -2.171 0.390 1.00 0.43 H new ATOM 0 HB1 ALA A 66 5.936 -1.670 1.402 1.00 0.54 H new ATOM 0 HB2 ALA A 66 6.973 -2.609 2.503 1.00 0.54 H new ATOM 0 HB3 ALA A 66 6.752 -0.862 2.761 1.00 0.54 H new ATOM 980 N THR A 67 8.281 -0.043 -0.856 1.00 0.30 N ATOM 981 CA THR A 67 8.266 1.168 -1.632 1.00 0.30 C ATOM 982 C THR A 67 7.064 1.193 -2.568 1.00 0.25 C ATOM 983 O THR A 67 6.939 0.364 -3.468 1.00 0.26 O ATOM 984 CB THR A 67 9.574 1.324 -2.421 1.00 0.36 C ATOM 985 OG1 THR A 67 10.680 0.942 -1.589 1.00 0.71 O ATOM 986 CG2 THR A 67 9.758 2.765 -2.841 1.00 0.66 C ATOM 0 H THR A 67 8.625 -0.864 -1.354 1.00 0.30 H new ATOM 0 HA THR A 67 8.181 2.011 -0.946 1.00 0.30 H new ATOM 0 HB THR A 67 9.530 0.689 -3.306 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.261 0.324 -2.080 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.688 2.865 -3.400 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.922 3.070 -3.470 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.796 3.400 -1.956 1.00 0.66 H new ATOM 994 N LEU A 68 6.183 2.148 -2.327 1.00 0.24 N ATOM 995 CA LEU A 68 4.926 2.254 -3.043 1.00 0.23 C ATOM 996 C LEU A 68 5.155 2.721 -4.475 1.00 0.22 C ATOM 997 O LEU A 68 5.724 3.787 -4.713 1.00 0.34 O ATOM 998 CB LEU A 68 4.012 3.228 -2.306 1.00 0.27 C ATOM 999 CG LEU A 68 2.599 3.367 -2.866 1.00 0.56 C ATOM 1000 CD1 LEU A 68 1.880 2.023 -2.855 1.00 1.18 C ATOM 1001 CD2 LEU A 68 1.828 4.397 -2.056 1.00 1.09 C ATOM 0 H LEU A 68 6.321 2.875 -1.625 1.00 0.24 H new ATOM 0 HA LEU A 68 4.455 1.272 -3.084 1.00 0.23 H new ATOM 0 HB2 LEU A 68 3.940 2.913 -1.265 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.482 4.211 -2.310 1.00 0.27 H new ATOM 0 HG LEU A 68 2.660 3.704 -3.901 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.875 2.145 -3.258 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.432 1.310 -3.467 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.818 1.652 -1.832 1.00 1.18 H new ATOM 0 HD21 LEU A 68 0.819 4.495 -2.457 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.775 4.076 -1.016 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.336 5.360 -2.113 1.00 1.09 H new ATOM 1013 N VAL A 69 4.709 1.915 -5.422 1.00 0.21 N ATOM 1014 CA VAL A 69 4.895 2.220 -6.828 1.00 0.23 C ATOM 1015 C VAL A 69 3.666 2.926 -7.380 1.00 0.23 C ATOM 1016 O VAL A 69 3.748 4.045 -7.887 1.00 0.30 O ATOM 1017 CB VAL A 69 5.152 0.940 -7.647 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.510 1.286 -9.083 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.246 0.109 -6.999 1.00 0.98 C ATOM 0 H VAL A 69 4.214 1.042 -5.241 1.00 0.21 H new ATOM 0 HA VAL A 69 5.765 2.872 -6.913 1.00 0.23 H new ATOM 0 HB VAL A 69 4.237 0.347 -7.662 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.688 0.369 -9.645 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.689 1.838 -9.540 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.411 1.900 -9.096 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.416 -0.792 -7.589 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.166 0.692 -6.952 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.942 -0.170 -5.990 1.00 0.98 H new ATOM 1029 N THR A 70 2.524 2.277 -7.242 1.00 0.19 N ATOM 1030 CA THR A 70 1.275 2.792 -7.777 1.00 0.21 C ATOM 1031 C THR A 70 0.106 2.404 -6.887 1.00 0.22 C ATOM 1032 O THR A 70 0.021 1.263 -6.436 1.00 0.32 O ATOM 1033 CB THR A 70 1.025 2.273 -9.209 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.664 1.002 -9.402 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.534 3.261 -10.240 1.00 0.37 C ATOM 0 H THR A 70 2.435 1.383 -6.759 1.00 0.19 H new ATOM 0 HA THR A 70 1.357 3.878 -7.807 1.00 0.21 H new ATOM 0 HB THR A 70 -0.051 2.156 -9.338 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.429 0.402 -8.664 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.346 2.872 -11.241 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.017 4.213 -10.118 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.605 3.409 -10.104 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.780 3.355 -6.627 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.942 3.106 -5.789 1.00 0.20 C ATOM 1045 C VAL A 71 -3.188 3.765 -6.379 1.00 0.20 C ATOM 1046 O VAL A 71 -3.144 4.907 -6.842 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.713 3.603 -4.340 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.412 5.086 -4.301 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.908 3.294 -3.459 1.00 0.24 C ATOM 0 H VAL A 71 -0.715 4.308 -6.986 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.096 2.027 -5.758 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.846 3.068 -3.953 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.257 5.399 -3.268 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.512 5.290 -4.881 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.250 5.639 -4.726 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.718 3.655 -2.448 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.793 3.788 -3.860 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -3.073 2.217 -3.435 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.285 3.029 -6.382 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.540 3.529 -6.910 1.00 0.27 C ATOM 1061 C ALA A 72 -6.635 3.430 -5.857 1.00 0.26 C ATOM 1062 O ALA A 72 -6.631 2.509 -5.035 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.927 2.752 -8.160 1.00 0.29 C ATOM 0 H ALA A 72 -4.331 2.076 -6.022 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.416 4.578 -7.177 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.871 3.135 -8.549 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.150 2.867 -8.915 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.038 1.696 -7.912 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.577 4.384 -5.851 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.682 4.381 -4.896 1.00 0.42 C ATOM 1071 C PRO A 73 -9.642 3.220 -5.115 1.00 0.40 C ATOM 1072 O PRO A 73 -10.310 3.133 -6.148 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.407 5.700 -5.153 1.00 0.59 C ATOM 1074 CG PRO A 73 -9.017 6.091 -6.538 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.635 5.542 -6.760 1.00 0.50 C ATOM 0 HA PRO A 73 -8.314 4.272 -3.876 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.487 5.580 -5.066 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.111 6.460 -4.430 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.718 5.686 -7.268 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -9.028 7.175 -6.653 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.482 5.246 -7.798 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.867 6.278 -6.522 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.700 2.329 -4.146 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.658 1.245 -4.167 1.00 0.42 C ATOM 1085 C GLN A 74 -11.705 1.494 -3.097 1.00 0.38 C ATOM 1086 O GLN A 74 -11.654 2.498 -2.387 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.997 -0.120 -3.960 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.567 -0.385 -2.531 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.441 -1.860 -2.230 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.134 -2.689 -2.815 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.564 -2.200 -1.308 1.00 0.47 N ATOM 0 H GLN A 74 -9.090 2.336 -3.329 1.00 0.39 H new ATOM 0 HA GLN A 74 -11.124 1.220 -5.152 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.692 -0.900 -4.270 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.125 -0.193 -4.611 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.610 0.103 -2.346 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.290 0.062 -1.848 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.007 -1.482 -0.845 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.442 -3.181 -1.057 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.663 0.602 -3.001 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.752 0.767 -2.071 1.00 0.54 C ATOM 1102 C VAL A 75 -14.031 -0.568 -1.402 1.00 0.60 C ATOM 1103 O VAL A 75 -14.704 -1.442 -1.953 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.008 1.361 -2.757 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -15.269 0.694 -4.100 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -16.225 1.268 -1.845 1.00 1.64 C ATOM 0 H VAL A 75 -12.709 -0.250 -3.560 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.469 1.489 -1.305 1.00 0.54 H new ATOM 0 HB VAL A 75 -14.817 2.417 -2.947 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -16.156 1.132 -4.557 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.411 0.846 -4.755 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -15.427 -0.374 -3.951 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -17.092 1.692 -2.351 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -16.420 0.223 -1.604 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -16.034 1.822 -0.926 1.00 1.64 H new ATOM 1116 N GLN A 76 -13.439 -0.716 -0.224 1.00 0.66 N ATOM 1117 CA GLN A 76 -13.442 -1.952 0.529 1.00 0.85 C ATOM 1118 C GLN A 76 -12.630 -3.032 -0.164 1.00 1.30 C ATOM 1119 O GLN A 76 -11.426 -3.159 0.062 1.00 2.03 O ATOM 1120 CB GLN A 76 -14.870 -2.419 0.836 1.00 1.00 C ATOM 1121 CG GLN A 76 -14.928 -3.747 1.569 1.00 1.47 C ATOM 1122 CD GLN A 76 -14.167 -3.739 2.879 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -14.066 -2.714 3.553 1.00 2.57 O ATOM 1124 NE2 GLN A 76 -13.609 -4.882 3.239 1.00 2.35 N ATOM 0 H GLN A 76 -12.934 0.039 0.240 1.00 0.66 H new ATOM 0 HA GLN A 76 -12.957 -1.753 1.484 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -15.371 -1.660 1.436 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -15.425 -2.504 -0.098 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -15.970 -4.002 1.763 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -14.523 -4.528 0.926 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -13.717 -5.709 2.652 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -13.071 -4.937 4.104 1.00 2.35 H new ATOM 1133 N THR A 77 -13.286 -3.788 -0.998 1.00 1.64 N ATOM 1134 CA THR A 77 -12.646 -4.880 -1.698 1.00 2.31 C ATOM 1135 C THR A 77 -13.031 -4.865 -3.168 1.00 2.48 C ATOM 1136 O THR A 77 -14.076 -5.388 -3.560 1.00 2.97 O ATOM 1137 CB THR A 77 -13.025 -6.237 -1.081 1.00 2.81 C ATOM 1138 OG1 THR A 77 -12.868 -6.194 0.347 1.00 2.97 O ATOM 1139 CG2 THR A 77 -12.158 -7.350 -1.649 1.00 3.72 C ATOM 0 H THR A 77 -14.276 -3.671 -1.215 1.00 1.64 H new ATOM 0 HA THR A 77 -11.568 -4.746 -1.604 1.00 2.31 H new ATOM 0 HB THR A 77 -14.067 -6.440 -1.328 1.00 2.81 H new ATOM 0 HG1 THR A 77 -13.113 -7.062 0.729 1.00 2.97 H new ATOM 0 HG21 THR A 77 -12.444 -8.300 -1.198 1.00 3.72 H new ATOM 0 HG22 THR A 77 -12.297 -7.404 -2.729 1.00 3.72 H new ATOM 0 HG23 THR A 77 -11.111 -7.144 -1.428 1.00 3.72 H new ATOM 1147 N ALA A 78 -12.199 -4.226 -3.965 1.00 2.40 N ATOM 1148 CA ALA A 78 -12.384 -4.213 -5.407 1.00 2.70 C ATOM 1149 C ALA A 78 -11.964 -5.551 -6.007 1.00 3.29 C ATOM 1150 O ALA A 78 -10.813 -5.736 -6.414 1.00 3.65 O ATOM 1151 CB ALA A 78 -11.611 -3.066 -6.041 1.00 2.50 C ATOM 0 H ALA A 78 -11.384 -3.706 -3.640 1.00 2.40 H new ATOM 0 HA ALA A 78 -13.442 -4.059 -5.618 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -11.764 -3.076 -7.120 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -11.965 -2.119 -5.633 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -10.549 -3.180 -5.825 1.00 2.50 H new ATOM 1157 N GLY A 79 -12.895 -6.493 -6.027 1.00 3.82 N ATOM 1158 CA GLY A 79 -12.603 -7.814 -6.541 1.00 4.60 C ATOM 1159 C GLY A 79 -12.737 -7.883 -8.044 1.00 4.97 C ATOM 1160 O GLY A 79 -13.710 -8.433 -8.564 1.00 5.36 O ATOM 0 H GLY A 79 -13.851 -6.365 -5.695 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -11.590 -8.098 -6.255 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -13.278 -8.537 -6.084 1.00 4.60 H new ATOM 1164 N ALA A 80 -11.770 -7.309 -8.739 1.00 5.28 N ATOM 1165 CA ALA A 80 -11.757 -7.316 -10.191 1.00 6.03 C ATOM 1166 C ALA A 80 -10.327 -7.383 -10.702 1.00 6.50 C ATOM 1167 O ALA A 80 -9.412 -6.853 -10.070 1.00 6.57 O ATOM 1168 CB ALA A 80 -12.456 -6.078 -10.735 1.00 6.59 C ATOM 0 H ALA A 80 -10.977 -6.828 -8.316 1.00 5.28 H new ATOM 0 HA ALA A 80 -12.295 -8.197 -10.540 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -12.437 -6.099 -11.825 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -13.490 -6.063 -10.390 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -11.942 -5.185 -10.380 1.00 6.59 H new ATOM 1174 N LYS A 81 -10.133 -8.052 -11.826 1.00 7.15 N ATOM 1175 CA LYS A 81 -8.817 -8.144 -12.435 1.00 7.96 C ATOM 1176 C LYS A 81 -8.762 -7.315 -13.712 1.00 8.81 C ATOM 1177 O LYS A 81 -9.715 -7.303 -14.489 1.00 9.15 O ATOM 1178 CB LYS A 81 -8.455 -9.602 -12.745 1.00 8.47 C ATOM 1179 CG LYS A 81 -8.205 -10.450 -11.507 1.00 8.98 C ATOM 1180 CD LYS A 81 -7.069 -9.887 -10.662 1.00 9.63 C ATOM 1181 CE LYS A 81 -5.757 -9.823 -11.433 1.00 10.22 C ATOM 1182 NZ LYS A 81 -5.231 -11.172 -11.776 1.00 10.72 N ATOM 0 H LYS A 81 -10.870 -8.539 -12.335 1.00 7.15 H new ATOM 0 HA LYS A 81 -8.091 -7.751 -11.723 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -9.261 -10.051 -13.325 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -7.564 -9.620 -13.372 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -9.115 -10.499 -10.909 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -7.966 -11.470 -11.806 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -7.335 -8.888 -10.317 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -6.937 -10.506 -9.774 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -5.905 -9.251 -12.349 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -5.016 -9.288 -10.839 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -4.305 -11.076 -12.239 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -5.127 -11.735 -10.908 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -5.893 -11.649 -12.421 1.00 10.72 H new ATOM 1196 N PRO A 82 -7.661 -6.586 -13.926 1.00 9.38 N ATOM 1197 CA PRO A 82 -7.440 -5.824 -15.142 1.00 10.43 C ATOM 1198 C PRO A 82 -6.789 -6.680 -16.221 1.00 11.34 C ATOM 1199 O PRO A 82 -5.541 -6.722 -16.281 1.00 11.77 O ATOM 1200 CB PRO A 82 -6.493 -4.696 -14.696 1.00 10.82 C ATOM 1201 CG PRO A 82 -6.111 -5.002 -13.275 1.00 10.08 C ATOM 1202 CD PRO A 82 -6.547 -6.415 -12.999 1.00 9.29 C ATOM 1203 OXT PRO A 82 -7.524 -7.328 -16.992 1.00 11.76 O ATOM 0 HA PRO A 82 -8.368 -5.455 -15.579 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -5.611 -4.654 -15.335 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -6.984 -3.726 -14.766 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -5.036 -4.895 -13.133 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -6.594 -4.308 -12.587 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -5.747 -7.131 -13.188 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -6.857 -6.550 -11.963 1.00 9.29 H new TER 1211 PRO A 82